# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_HK160
_database_code_depnum_ccdc_archive 'CCDC 2348567'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University Rennes
France
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 16 janvier 2023                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
'tetrabutylammonium, (pyrazinedithiolate)dichloroaurate'
_chemical_formula_moiety         'C16 H36 N, C4 H2 Au Cl2 N2 S2'
_chemical_formula_sum            'C20 H38 Au Cl2 N3 S2'
_chemical_formula_weight         652.52
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1681(2)
_cell_length_b                   10.7295(4)
_cell_length_c                   13.7336(5)
_cell_angle_alpha                88.3780(10)
_cell_angle_beta                 77.4540(10)
_cell_angle_gamma                74.9480(10)
_cell_volume                     1272.89(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.4505
_cell_measurement_theta_max      27.4717
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0515841
_diffrn_orient_matrix_UB_21      -0.0461126
_diffrn_orient_matrix_UB_31      0.0926786
_diffrn_orient_matrix_UB_12      0.0109243
_diffrn_orient_matrix_UB_22      0.0954210
_diffrn_orient_matrix_UB_32      0.0099911
_diffrn_orient_matrix_UB_13      -0.0706143
_diffrn_orient_matrix_UB_23      0.0079064
_diffrn_orient_matrix_UB_33      0.0229713


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

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             648
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    6.164
_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  0.219
_exptl_absorpt_correction_T_max  0.508

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.1-1        #
# Number of scans            :        5                                        #
# Total number of frames [*] :      291                                        #
# Total length of scans  [*] :   291.00 (deg.)                                 #
# Rotation speed         [*] :    10.00 sec./deg.                              #
# Total exposition time  [*] :           48 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@    1.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega   10.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  4 Omega   10.0  1.00    34.0    97   97.0    0.1   99.7    0.0  -44.5 150.0 #
#  5 Omega   10.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_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           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0397
_diffrn_reflns_av_r_equivalents  0.0374
_diffrn_reflns_number            14660
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.357
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             5742
_reflns_number_gt                5494
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            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)+(0.0254P)²+0.8746P] 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         5742
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.213
_refine_diff_density_min         -2.185
_refine_diff_density_rms         0.106

#------------------------------------------------------------------------------#
#               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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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 0.63105(2) 0.13119(2) 0.25682(2) 0.02086(5) Uani 1 1 d . . . . .
Cl1 Cl 0.52985(10) 0.11723(8) 0.11725(5) 0.03390(16) Uani 1 1 d . . . . .
Cl2 Cl 0.71409(9) -0.09206(7) 0.26775(6) 0.03296(16) Uani 1 1 d . . . . .
S1 S 0.55453(9) 0.34876(7) 0.24691(5) 0.02704(15) Uani 1 1 d . . . . .
S2 S 0.72743(9) 0.14856(7) 0.39324(6) 0.02746(15) Uani 1 1 d . . . . .
C1 C 0.6224(3) 0.4015(3) 0.3439(2) 0.0263(6) Uani 1 1 d . . . . .
C2 C 0.6968(3) 0.3144(3) 0.4079(2) 0.0264(6) Uani 1 1 d . . . . .
N3 N 0.7458(3) 0.3559(2) 0.4823(2) 0.0320(5) Uani 1 1 d . . . . .
C4 C 0.7203(4) 0.4843(3) 0.4927(3) 0.0368(7) Uani 1 1 d . . . . .
H4 H 0.752970 0.517977 0.545067 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6482(4) 0.5690(3) 0.4297(3) 0.0366(7) Uani 1 1 d . . . . .
H5 H 0.633345 0.659088 0.439748 0.044 Uiso 1 1 calc R U . . .
N6 N 0.5984(3) 0.5281(2) 0.3546(2) 0.0323(6) Uani 1 1 d . . . . .
C12 C 0.4049(3) 0.7630(2) 0.21566(19) 0.0198(5) Uani 1 1 d . . . . .
H12A H 0.408863 0.707025 0.274093 0.024 Uiso 1 1 calc R U . . .
H12B H 0.466540 0.825050 0.220410 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4800(3) 0.6793(3) 0.1211(2) 0.0233(5) Uani 1 1 d . . . . .
H13A H 0.449980 0.727223 0.062818 0.028 Uiso 1 1 calc R U . . .
H13B H 0.442599 0.600236 0.125957 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6560(3) 0.6420(3) 0.1062(2) 0.0269(6) Uani 1 1 d . . . . .
H14A H 0.693159 0.721197 0.101709 0.032 Uiso 1 1 calc R U . . .
H14B H 0.685821 0.594043 0.164554 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7321(4) 0.5588(3) 0.0119(2) 0.0355(7) Uani 1 1 d . . . . .
H15A H 0.700736 0.477777 0.018218 0.053 Uiso 1 1 calc R U . . .
H15B H 0.844847 0.539878 0.002360 0.053 Uiso 1 1 calc R U . . .
H15C H 0.699814 0.605038 -0.045553 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1718(3) 0.9057(2) 0.32306(18) 0.0197(5) Uani 1 1 d . . . . .
H16A H 0.174785 0.839398 0.374726 0.024 Uiso 1 1 calc R U . . .
H16B H 0.061854 0.951287 0.326875 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2552(3) 1.0024(3) 0.3475(2) 0.0227(5) Uani 1 1 d . . . . .
H17A H 0.283751 1.051386 0.287349 0.027 Uiso 1 1 calc R U . . .
H17B H 0.351476 0.955871 0.368109 0.027 Uiso 1 1 calc R U . . .
C18 C 0.1514(3) 1.0956(3) 0.4313(2) 0.0245(6) Uani 1 1 d . . . . .
H18A H 0.061017 1.148694 0.407526 0.029 Uiso 1 1 calc R U . . .
H18B H 0.112486 1.045516 0.488188 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2357(4) 1.1840(3) 0.4669(2) 0.0329(6) Uani 1 1 d . . . . .
H19A H 0.321553 1.132119 0.494325 0.049 Uiso 1 1 calc R U . . .
H19B H 0.163800 1.244314 0.518644 0.049 Uiso 1 1 calc R U . . .
H19C H 0.276290 1.232501 0.410551 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2373(3) 0.9357(2) 0.13820(18) 0.0194(5) Uani 1 1 d . . . . .
H20A H 0.320907 0.978181 0.138566 0.023 Uiso 1 1 calc R U . . .
H20B H 0.262735 0.887947 0.073473 0.023 Uiso 1 1 calc R U . . .
C21 C 0.0874(3) 1.0400(2) 0.1437(2) 0.0230(5) Uani 1 1 d . . . . .
H21A H 0.061938 1.092937 0.205929 0.028 Uiso 1 1 calc R U . . .
H21B H 0.001244 1.000436 0.143145 0.028 Uiso 1 1 calc R U . . .
C22 C 0.1108(4) 1.1242(3) 0.0526(2) 0.0285(6) Uani 1 1 d . . . . .
H22A H 0.199363 1.160692 0.053053 0.034 Uiso 1 1 calc R U . . .
H22B H 0.136239 1.069895 -0.008931 0.034 Uiso 1 1 calc R U . . .
C23 C -0.0322(4) 1.2339(3) 0.0513(2) 0.0345(7) Uani 1 1 d . . . . .
H23A H -0.120066 1.198196 0.050327 0.052 Uiso 1 1 calc R U . . .
H23B H -0.012886 1.284551 -0.008416 0.052 Uiso 1 1 calc R U . . .
H23C H -0.055860 1.289569 0.111001 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1393(3) 0.7506(2) 0.20509(19) 0.0206(5) Uani 1 1 d . . . . .
H24A H 0.172925 0.718301 0.134859 0.025 Uiso 1 1 calc R U . . .
H24B H 0.030787 0.803073 0.214585 0.025 Uiso 1 1 calc R U . . .
C25 C 0.1426(3) 0.6353(2) 0.2721(2) 0.0234(5) Uani 1 1 d . . . . .
H25A H 0.110048 0.664813 0.342979 0.028 Uiso 1 1 calc R U . . .
H25B H 0.248873 0.578024 0.260899 0.028 Uiso 1 1 calc R U . . .
C26 C 0.0314(4) 0.5617(3) 0.2470(2) 0.0283(6) Uani 1 1 d . . . . .
H26A H -0.076601 0.613182 0.271531 0.034 Uiso 1 1 calc R U . . .
H26B H 0.049326 0.551046 0.173617 0.034 Uiso 1 1 calc R U . . .
C27 C 0.0525(5) 0.4296(3) 0.2933(3) 0.0412(8) Uani 1 1 d . . . . .
H27A H 0.157658 0.376648 0.266538 0.062 Uiso 1 1 calc R U . . .
H27B H -0.022541 0.387303 0.277302 0.062 Uiso 1 1 calc R U . . .
H27C H 0.036008 0.439553 0.365885 0.062 Uiso 1 1 calc R U . . .
N11 N 0.2378(3) 0.8380(2) 0.22111(16) 0.0174(4) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              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 S1 2.2656(7) . ?
Au1 S2 2.2695(7) . ?
Au1 Cl1 2.3277(7) . ?
Au1 Cl2 2.3285(7) . ?
S1 C1 1.752(3) . ?
S2 C2 1.739(3) . ?
C1 N6 1.325(4) . ?
C1 C2 1.412(4) . ?
C2 N3 1.332(4) . ?
N3 C4 1.343(4) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9500 . ?
C5 N6 1.340(5) . ?
C5 H5 0.9500 . ?
C12 N11 1.521(3) . ?
C12 C13 1.524(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.520(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N11 1.522(3) . ?
C16 C17 1.522(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.519(3) . ?
C20 N11 1.525(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.532(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N11 1.510(3) . ?
C24 C25 1.518(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.539(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
S1 Au1 S2 91.41(2) . . ?
S1 Au1 Cl1 87.61(3) . . ?
S2 Au1 Cl1 178.98(2) . . ?
S1 Au1 Cl2 178.90(2) . . ?
S2 Au1 Cl2 87.75(3) . . ?
Cl1 Au1 Cl2 93.23(3) . . ?
C1 S1 Au1 102.26(9) . . ?
C2 S2 Au1 102.81(10) . . ?
N6 C1 C2 121.8(3) . . ?
N6 C1 S1 116.2(2) . . ?
C2 C1 S1 122.0(2) . . ?
N3 C2 C1 121.4(3) . . ?
N3 C2 S2 117.2(2) . . ?
C1 C2 S2 121.4(2) . . ?
C2 N3 C4 116.2(3) . . ?
N3 C4 C5 122.1(3) . . ?
N3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
N6 C5 C4 122.0(3) . . ?
N6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C1 N6 C5 116.4(3) . . ?
N11 C12 C13 114.5(2) . . ?
N11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
N11 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 110.7(2) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 111.1(3) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N11 C16 C17 115.0(2) . . ?
N11 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
N11 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 110.2(2) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 112.3(2) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N11 116.2(2) . . ?
C21 C20 H20A 108.2 . . ?
N11 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
N11 C20 H20B 108.2 . . ?
H20A C20 H20B 107.4 . . ?
C20 C21 C22 107.5(2) . . ?
C20 C21 H21A 110.2 . . ?
C22 C21 H21A 110.2 . . ?
C20 C21 H21B 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C23 C22 C21 112.1(3) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N11 C24 C25 116.3(2) . . ?
N11 C24 H24A 108.2 . . ?
C25 C24 H24A 108.2 . . ?
N11 C24 H24B 108.2 . . ?
C25 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C24 C25 C26 108.4(2) . . ?
C24 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
C24 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C27 C26 C25 112.2(3) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 N11 C16 109.1(2) . . ?
C24 N11 C12 111.68(19) . . ?
C16 N11 C12 109.13(19) . . ?
C24 N11 C20 108.33(19) . . ?
C16 N11 C20 110.95(19) . . ?
C12 N11 C20 107.62(19) . . ?

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 S1 C1 N6 177.9(2) . . . . ?
Au1 S1 C1 C2 -2.9(3) . . . . ?
N6 C1 C2 N3 0.2(5) . . . . ?
S1 C1 C2 N3 -179.0(2) . . . . ?
N6 C1 C2 S2 179.9(2) . . . . ?
S1 C1 C2 S2 0.7(4) . . . . ?
Au1 S2 C2 N3 -178.4(2) . . . . ?
Au1 S2 C2 C1 1.9(3) . . . . ?
C1 C2 N3 C4 0.1(5) . . . . ?
S2 C2 N3 C4 -179.6(2) . . . . ?
C2 N3 C4 C5 -0.4(5) . . . . ?
N3 C4 C5 N6 0.4(6) . . . . ?
C2 C1 N6 C5 -0.2(5) . . . . ?
S1 C1 N6 C5 179.1(2) . . . . ?
C4 C5 N6 C1 -0.1(5) . . . . ?
N11 C12 C13 C14 162.4(2) . . . . ?
C12 C13 C14 C15 -179.8(2) . . . . ?
N11 C16 C17 C18 160.6(2) . . . . ?
C16 C17 C18 C19 173.3(2) . . . . ?
N11 C20 C21 C22 -178.4(2) . . . . ?
C20 C21 C22 C23 -179.1(3) . . . . ?
N11 C24 C25 C26 178.0(2) . . . . ?
C24 C25 C26 C27 167.4(3) . . . . ?
C25 C24 N11 C16 -67.0(3) . . . . ?
C25 C24 N11 C12 53.7(3) . . . . ?
C25 C24 N11 C20 172.1(2) . . . . ?
C17 C16 N11 C24 -177.2(2) . . . . ?
C17 C16 N11 C12 60.6(3) . . . . ?
C17 C16 N11 C20 -57.9(3) . . . . ?
C13 C12 N11 C24 53.3(3) . . . . ?
C13 C12 N11 C16 174.0(2) . . . . ?
C13 C12 N11 C20 -65.5(3) . . . . ?
C21 C20 N11 C24 71.9(3) . . . . ?
C21 C20 N11 C16 -47.9(3) . . . . ?
C21 C20 N11 C12 -167.2(2) . . . . ?

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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HK160                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_chemical_name_common            Bu4N,(pzdt)AuCl2
####################################################################### 
# 
# 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_HKC55
_database_code_depnum_ccdc_archive 'CCDC 2348569'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University Rennes
France
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 13 septembre 2023                                        #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
(Benzene-1,2-dithiolate)(N-Ethyl-thiazoline-2-one-4,5-dithiolate)gold
_chemical_formula_moiety         'C11 H9 Au N S6'
_chemical_formula_sum            'C11 H9 Au N S6'
_chemical_formula_weight         544.52
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5222(6)
_cell_length_b                   7.5384(6)
_cell_length_c                   13.3073(13)
_cell_angle_alpha                94.405(3)
_cell_angle_beta                 97.176(3)
_cell_angle_gamma                94.089(3)
_cell_volume                     743.97(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.9641
_cell_measurement_theta_max      27.4866
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0368767
_diffrn_orient_matrix_UB_21      0.0900009
_diffrn_orient_matrix_UB_31      -0.0928126
_diffrn_orient_matrix_UB_12      -0.0378950
_diffrn_orient_matrix_UB_22      0.0922709
_diffrn_orient_matrix_UB_32      0.0887179
_diffrn_orient_matrix_UB_13      0.0652715
_diffrn_orient_matrix_UB_23      0.0388907
_diffrn_orient_matrix_UB_33      -0.0026607


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

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.431
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             514
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    10.711
_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  0.493
_exptl_absorpt_correction_T_max  0.725

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Number of scans            :        5                                        #
# Total length of scans  [*] :   291.00 (deg.)                                 #
# Total exposition time  [*] :      1 h 37 min.                                #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     3.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@    3.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega   20.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#  4 Omega   20.0  1.00    34.0    97   97.0    0.1    2.7    0.0  -44.5 150.0 #
#  5 Omega   20.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_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           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0273
_diffrn_reflns_av_r_equivalents  0.0254
_diffrn_reflns_number            8615
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.719
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.981
_reflns_number_total             3356
_reflns_number_gt                3217
_reflns_threshold_expression     >2sigma(I)

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

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'

#------------------------------------------------------------------------------#
#                            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)+(0.0202P)²+2.5930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3356
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0467
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_restrained_S_all      0.910
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.495
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.114

#------------------------------------------------------------------------------#
#               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'
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 0.23626(2) 0.55931(2) 0.44606(2) 0.01764(5) Uani 1 1 d . . . . .
S1 S 0.11911(12) 0.50310(11) 0.27880(6) 0.02283(17) Uani 1 1 d . . . . .
S2 S 0.31914(12) 0.84915(11) 0.41949(6) 0.02311(17) Uani 1 1 d . . . . .
S3 S 0.35229(11) 0.61670(11) 0.61727(6) 0.02153(16) Uani 1 1 d . . . . .
S4 S 0.15536(12) 0.26224(11) 0.46895(6) 0.02344(17) Uani 1 1 d . . . . .
S5 S 0.21015(12) 0.07818(11) 0.66338(7) 0.02485(17) Uani 1 1 d . . . . .
S6 S 0.34595(14) 0.11397(13) 0.88501(7) 0.0309(2) Uani 1 1 d . . . . .
C1 C 0.2470(4) 0.8572(5) 0.2892(2) 0.0209(6) Uani 1 1 d . . . . .
C2 C 0.2728(5) 1.0188(5) 0.2462(3) 0.0262(7) Uani 1 1 d . . . . .
H2 H 0.325156 1.122132 0.287633 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2226(5) 1.0288(5) 0.1433(3) 0.0305(8) Uani 1 1 d . . . . .
H3 H 0.239599 1.139065 0.114349 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1469(5) 0.8772(5) 0.0821(3) 0.0286(8) Uani 1 1 d . . . . .
H4 H 0.115081 0.883965 0.011194 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1180(5) 0.7174(5) 0.1238(3) 0.0252(7) Uani 1 1 d . . . . .
H5 H 0.065783 0.614587 0.081830 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1659(4) 0.7070(5) 0.2286(3) 0.0209(6) Uani 1 1 d . . . . .
C7 C 0.2301(5) 0.2601(4) 0.5934(3) 0.0213(6) Uani 1 1 d . . . . .
C8 C 0.3146(4) 0.4080(4) 0.6566(2) 0.0178(6) Uani 1 1 d . . . . .
N9 N 0.3631(4) 0.3706(4) 0.7545(2) 0.0202(5) Uani 1 1 d . . . . .
C10 C 0.4535(5) 0.5046(5) 0.8346(2) 0.0216(6) Uani 1 1 d . . . . .
H10A H 0.530755 0.590999 0.803518 0.026 Uiso 1 1 calc R U . . .
H10B H 0.532038 0.444124 0.884157 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3240(5) 0.6042(6) 0.8897(3) 0.0335(8) Uani 1 1 d . . . . .
H11A H 0.248607 0.668015 0.841486 0.050 Uiso 1 1 calc R U . . .
H11B H 0.390982 0.689980 0.942465 0.050 Uiso 1 1 calc R U . . .
H11C H 0.247735 0.519617 0.921243 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3150(5) 0.1991(5) 0.7751(3) 0.0235(7) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              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 S1 2.2852(8) . ?
Au1 S2 2.2951(9) . ?
Au1 S4 2.3313(9) . ?
Au1 S3 2.3318(8) . ?
S1 C6 1.753(4) . ?
S2 C1 1.758(3) . ?
S3 C8 1.712(3) . ?
S4 C7 1.683(3) . ?
S5 C7 1.724(4) . ?
S5 C12 1.749(4) . ?
S6 C12 1.639(4) . ?
C1 C6 1.394(5) . ?
C1 C2 1.397(5) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.406(5) . ?
C8 N9 1.364(4) . ?
N9 C12 1.375(5) . ?
N9 C10 1.475(4) . ?
C10 C11 1.499(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
S1 Au1 S2 90.39(3) . . ?
S1 Au1 S4 88.50(3) . . ?
S2 Au1 S4 178.40(3) . . ?
S1 Au1 S3 179.31(3) . . ?
S2 Au1 S3 89.80(3) . . ?
S4 Au1 S3 91.33(3) . . ?
C6 S1 Au1 102.96(12) . . ?
C1 S2 Au1 102.80(12) . . ?
C8 S3 Au1 99.43(11) . . ?
C7 S4 Au1 99.95(12) . . ?
C7 S5 C12 92.48(17) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 S2 121.6(3) . . ?
C2 C1 S2 118.6(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.7(3) . . ?
C1 C6 S1 122.1(3) . . ?
C5 C6 S1 118.2(3) . . ?
C8 C7 S4 125.0(3) . . ?
C8 C7 S5 109.7(2) . . ?
S4 C7 S5 125.3(2) . . ?
N9 C8 C7 113.4(3) . . ?
N9 C8 S3 122.3(2) . . ?
C7 C8 S3 124.3(3) . . ?
C8 N9 C12 115.2(3) . . ?
C8 N9 C10 123.2(3) . . ?
C12 N9 C10 121.6(3) . . ?
N9 C10 C11 112.9(3) . . ?
N9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N9 C12 S6 127.4(3) . . ?
N9 C12 S5 109.2(2) . . ?
S6 C12 S5 123.4(2) . . ?

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 C6 -1.6(3) . . . . ?
Au1 S2 C1 C2 178.6(3) . . . . ?
C6 C1 C2 C3 -1.7(5) . . . . ?
S2 C1 C2 C3 178.1(3) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C2 C1 C6 C5 2.7(5) . . . . ?
S2 C1 C6 C5 -177.0(3) . . . . ?
C2 C1 C6 S1 -176.7(3) . . . . ?
S2 C1 C6 S1 3.5(4) . . . . ?
C4 C5 C6 C1 -1.8(5) . . . . ?
C4 C5 C6 S1 177.7(3) . . . . ?
Au1 S1 C6 C1 -3.3(3) . . . . ?
Au1 S1 C6 C5 177.2(2) . . . . ?
Au1 S4 C7 C8 0.3(3) . . . . ?
Au1 S4 C7 S5 178.8(2) . . . . ?
C12 S5 C7 C8 -0.4(3) . . . . ?
C12 S5 C7 S4 -179.0(2) . . . . ?
S4 C7 C8 N9 -179.7(2) . . . . ?
S5 C7 C8 N9 1.7(4) . . . . ?
S4 C7 C8 S3 1.1(5) . . . . ?
S5 C7 C8 S3 -177.57(19) . . . . ?
Au1 S3 C8 N9 179.1(2) . . . . ?
Au1 S3 C8 C7 -1.7(3) . . . . ?
C7 C8 N9 C12 -2.5(4) . . . . ?
S3 C8 N9 C12 176.7(2) . . . . ?
C7 C8 N9 C10 -179.9(3) . . . . ?
S3 C8 N9 C10 -0.7(4) . . . . ?
C8 N9 C10 C11 89.2(4) . . . . ?
C12 N9 C10 C11 -88.0(4) . . . . ?
C8 N9 C12 S6 -177.5(3) . . . . ?
C10 N9 C12 S6 0.0(5) . . . . ?
C8 N9 C12 S5 2.1(4) . . . . ?
C10 N9 C12 S5 179.6(2) . . . . ?
C7 S5 C12 N9 -1.0(3) . . . . ?
C7 S5 C12 S6 178.7(2) . . . . ?

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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HKC55                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_chemical_name_common            '[Au(bdt)(Et-thiazdt)]'
####################################################################### 
# 
# 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_HK270_2
_database_code_depnum_ccdc_archive 'CCDC 2348568'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University Rennes
France
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 03 octobre 2023                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
Tetrabutylammonium,(benzene-1,2-dithiolate)(N-Ethyl-thiazoline-2-one-4,5-dithiolate)aurate
_chemical_formula_moiety         'C11 H9 Au N S6, C16 H36 N'
_chemical_formula_sum            'C27 H45 Au N2 S6'
_chemical_formula_weight         786.97
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND 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                   9.5242(11)
_cell_length_b                   22.193(3)
_cell_length_c                   16.2006(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.821(4)
_cell_angle_gamma                90
_cell_volume                     3294.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7837
_cell_measurement_theta_min      2.2530
_cell_measurement_theta_max      27.4426
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0334441
_diffrn_orient_matrix_UB_21      0.0486458
_diffrn_orient_matrix_UB_31      0.0917845
_diffrn_orient_matrix_UB_12      -0.0282066
_diffrn_orient_matrix_UB_22      -0.0342460
_diffrn_orient_matrix_UB_32      0.0078725
_diffrn_orient_matrix_UB_13      0.0389031
_diffrn_orient_matrix_UB_23      -0.0213962
_diffrn_orient_matrix_UB_33      0.0463119


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

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1584
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.865
_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  0.710
_exptl_absorpt_correction_T_max  0.823

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Number of scans            :        3                                        #
# Total length of scans  [*] :   194.00 (deg.)                                 #
# Total exposition time  [*] :      1 h  4 min.                                #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     2.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   20.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  3 Omega   20.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_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           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0485
_diffrn_reflns_av_r_equivalents  0.0483
_diffrn_reflns_number            25969
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.223
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             7559
_reflns_number_gt                5912
_reflns_threshold_expression     >2sigma(I)

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

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'

#------------------------------------------------------------------------------#
#                            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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7559
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         5.992
_refine_diff_density_min         -1.941
_refine_diff_density_rms         0.575

#------------------------------------------------------------------------------#
#               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'
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 0.00947(3) 0.69179(2) 0.66582(2) 0.03151(11) Uani 1 1 d . . . . .
S1 S -0.10784(17) 0.78315(7) 0.63883(10) 0.0342(3) Uani 1 1 d . . . . .
S2 S 0.21980(19) 0.73583(9) 0.65084(11) 0.0425(4) Uani 1 1 d . . . . .
S3 S -0.20032(19) 0.64782(7) 0.68800(10) 0.0352(3) Uani 1 1 d . . . . .
S4 S 0.1370(2) 0.60165(9) 0.68857(13) 0.0522(5) Uani 1 1 d . . . . .
S5 S 0.0286(3) 0.48114(9) 0.73341(13) 0.0585(5) Uani 1 1 d . . . . .
S6 S -0.2073(3) 0.40987(9) 0.77758(13) 0.0670(7) Uani 1 1 d . . . . .
C1 C 0.0303(8) 0.8322(3) 0.6227(4) 0.0392(15) Uani 1 1 d . . . . .
C2 C -0.0040(9) 0.8921(3) 0.6062(5) 0.0524(19) Uani 1 1 d . . . . .
H2 H -0.098063 0.906557 0.605817 0.063 Uiso 1 1 calc R U . . .
C3 C 0.0990(10) 0.9315(4) 0.5901(6) 0.063(2) Uani 1 1 d . . . . .
H3 H 0.074477 0.972443 0.576220 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2401(11) 0.9101(4) 0.5947(5) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.311105 0.936271 0.582876 0.075 Uiso 1 1 calc R U . . .
C5 C 0.2735(9) 0.8520(4) 0.6159(5) 0.0517(19) Uani 1 1 d . . . . .
H5 H 0.370882 0.838592 0.623236 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1687(8) 0.8110(3) 0.6274(4) 0.0394(16) Uani 1 1 d . . . . .
C7 C 0.0042(9) 0.5569(3) 0.7085(4) 0.0441(17) Uani 1 1 d . . . . .
C8 C -0.1300(9) 0.5743(3) 0.7115(4) 0.0427(16) Uani 1 1 d . . . . .
N9 N -0.2140(7) 0.5284(3) 0.7332(3) 0.0455(14) Uani 1 1 d . . . . .
C10 C -0.3528(9) 0.5380(4) 0.7483(5) 0.054(2) Uani 1 1 d . . . . .
H10A H -0.412637 0.501193 0.731589 0.065 Uiso 1 1 calc R U . . .
H10B H -0.402797 0.571286 0.711156 0.065 Uiso 1 1 calc R U . . .
C11 C -0.3449(11) 0.5532(4) 0.8417(5) 0.060(2) Uani 1 1 d . . . . .
H11A H -0.283542 0.523457 0.879768 0.090 Uiso 1 1 calc R U . . .
H11B H -0.443298 0.552397 0.849574 0.090 Uiso 1 1 calc R U . . .
H11C H -0.302735 0.593443 0.855513 0.090 Uiso 1 1 calc R U . . .
C12 C -0.1419(11) 0.4744(3) 0.7488(4) 0.058(2) Uani 1 1 d . . . . .
N21 N 0.5542(5) 0.2857(2) 0.5712(3) 0.0241(9) Uani 1 1 d . . . . .
C21 C 0.4846(6) 0.2316(3) 0.5206(4) 0.0309(12) Uani 1 1 d . . . . .
H21A H 0.548324 0.218013 0.485126 0.037 Uiso 1 1 calc R U . . .
H21B H 0.390808 0.244463 0.480843 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4549(7) 0.1779(3) 0.5716(4) 0.0332(13) Uani 1 1 d . . . . .
H22A H 0.542175 0.169358 0.619623 0.040 Uiso 1 1 calc R U . . .
H22B H 0.372714 0.187267 0.595958 0.040 Uiso 1 1 calc R U . . .
C23 C 0.4177(9) 0.1233(3) 0.5136(5) 0.0509(18) Uani 1 1 d . . . . .
H23A H 0.335051 0.133509 0.463589 0.061 Uiso 1 1 calc R U . . .
H23B H 0.502496 0.113297 0.491937 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3778(10) 0.0690(4) 0.5569(5) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.462678 0.055800 0.602631 0.092 Uiso 1 1 calc R U . . .
H24B H 0.347032 0.036513 0.514949 0.092 Uiso 1 1 calc R U . . .
H24C H 0.297709 0.079125 0.581691 0.092 Uiso 1 1 calc R U . . .
C25 C 0.7003(6) 0.2694(2) 0.6334(3) 0.0246(11) Uani 1 1 d . . . . .
H25A H 0.747958 0.306840 0.660348 0.030 Uiso 1 1 calc R U . . .
H25B H 0.682087 0.243819 0.679463 0.030 Uiso 1 1 calc R U . . .
C26 C 0.8048(6) 0.2364(3) 0.5931(4) 0.0303(12) Uani 1 1 d . . . . .
H26A H 0.822077 0.261030 0.545803 0.036 Uiso 1 1 calc R U . . .
H26B H 0.760764 0.197742 0.568611 0.036 Uiso 1 1 calc R U . . .
C27 C 0.9501(6) 0.2243(3) 0.6596(4) 0.0316(13) Uani 1 1 d . . . . .
H27A H 0.992622 0.262891 0.685524 0.038 Uiso 1 1 calc R U . . .
H27B H 0.933383 0.198528 0.705871 0.038 Uiso 1 1 calc R U . . .
C28 C 1.0559(7) 0.1934(3) 0.6184(5) 0.0394(15) Uani 1 1 d . . . . .
H28A H 1.013056 0.155521 0.591967 0.059 Uiso 1 1 calc R U . . .
H28B H 1.147228 0.184833 0.662321 0.059 Uiso 1 1 calc R U . . .
H28C H 1.075861 0.219720 0.574433 0.059 Uiso 1 1 calc R U . . .
C29 C 0.5737(6) 0.3325(3) 0.5059(3) 0.0279(12) Uani 1 1 d . . . . .
H29A H 0.637626 0.314944 0.473183 0.034 Uiso 1 1 calc R U . . .
H29B H 0.477212 0.339810 0.464827 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6367(7) 0.3923(3) 0.5415(4) 0.0326(13) Uani 1 1 d . . . . .
H30A H 0.734249 0.386182 0.581949 0.039 Uiso 1 1 calc R U . . .
H30B H 0.572981 0.411245 0.573257 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6495(9) 0.4334(3) 0.4697(5) 0.0484(18) Uani 1 1 d . . . . .
H31A H 0.704166 0.411993 0.434580 0.058 Uiso 1 1 calc R U . . .
H31B H 0.550388 0.441705 0.432351 0.058 Uiso 1 1 calc R U . . .
C32 C 0.7225(9) 0.4910(3) 0.4981(6) 0.054(2) Uani 1 1 d . . . . .
H32A H 0.668650 0.512870 0.532286 0.082 Uiso 1 1 calc R U . . .
H32B H 0.725047 0.515152 0.447887 0.082 Uiso 1 1 calc R U . . .
H32C H 0.822349 0.483402 0.533033 0.082 Uiso 1 1 calc R U . . .
C33 C 0.4577(6) 0.3102(2) 0.6241(4) 0.0252(11) Uani 1 1 d . . . . .
H33A H 0.444486 0.278221 0.663891 0.030 Uiso 1 1 calc R U . . .
H33B H 0.509459 0.344054 0.659332 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3084(6) 0.3321(3) 0.5733(4) 0.0271(11) Uani 1 1 d . . . . .
H34A H 0.319756 0.366757 0.537267 0.033 Uiso 1 1 calc R U . . .
H34B H 0.257733 0.299507 0.534860 0.033 Uiso 1 1 calc R U . . .
C35 C 0.2172(6) 0.3508(3) 0.6316(4) 0.0332(13) Uani 1 1 d . . . . .
H35A H 0.263809 0.385621 0.666657 0.040 Uiso 1 1 calc R U . . .
H35B H 0.213034 0.317199 0.671118 0.040 Uiso 1 1 calc R U . . .
C36 C 0.0634(7) 0.3677(3) 0.5815(5) 0.0411(15) Uani 1 1 d . . . . .
H36A H 0.065970 0.404954 0.549370 0.062 Uiso 1 1 calc R U . . .
H36B H 0.003483 0.373944 0.621234 0.062 Uiso 1 1 calc R U . . .
H36C H 0.021333 0.335241 0.541359 0.062 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 S1 2.2988(16) . ?
Au1 S2 2.3004(18) . ?
Au1 S4 2.3172(18) . ?
Au1 S3 2.3378(17) . ?
S1 C1 1.782(7) . ?
S2 C6 1.750(7) . ?
S3 C8 1.765(7) . ?
S4 C7 1.706(9) . ?
S5 C12 1.716(10) . ?
S5 C7 1.731(7) . ?
S6 C12 1.678(8) . ?
C1 C2 1.377(10) . ?
C1 C6 1.382(10) . ?
C2 C3 1.390(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.349(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(10) . ?
C5 H5 0.9500 . ?
C7 C8 1.349(11) . ?
C8 N9 1.399(9) . ?
N9 C12 1.369(10) . ?
N9 C10 1.424(10) . ?
C10 C11 1.532(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N21 C21 1.502(7) . ?
N21 C33 1.518(7) . ?
N21 C25 1.522(7) . ?
N21 C29 1.529(7) . ?
C21 C22 1.519(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.516(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.494(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.519(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.528(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.516(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.506(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.508(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.468(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.516(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.504(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.516(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
S1 Au1 S2 89.84(6) . . ?
S1 Au1 S4 176.64(6) . . ?
S2 Au1 S4 87.12(7) . . ?
S1 Au1 S3 90.34(6) . . ?
S2 Au1 S3 177.30(6) . . ?
S4 Au1 S3 92.76(7) . . ?
C1 S1 Au1 103.1(3) . . ?
C6 S2 Au1 103.2(2) . . ?
C8 S3 Au1 97.4(3) . . ?
C7 S4 Au1 98.5(2) . . ?
C12 S5 C7 92.6(4) . . ?
C2 C1 C6 120.8(7) . . ?
C2 C1 S1 118.2(6) . . ?
C6 C1 S1 121.0(6) . . ?
C1 C2 C3 120.0(8) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 119.3(8) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.8(8) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.3(7) . . ?
C1 C6 S2 122.8(5) . . ?
C5 C6 S2 118.8(6) . . ?
C8 C7 S4 126.8(5) . . ?
C8 C7 S5 109.8(6) . . ?
S4 C7 S5 123.4(5) . . ?
C7 C8 N9 114.4(6) . . ?
C7 C8 S3 124.4(6) . . ?
N9 C8 S3 121.2(6) . . ?
C12 N9 C8 113.0(7) . . ?
C12 N9 C10 122.7(7) . . ?
C8 N9 C10 123.8(6) . . ?
N9 C10 C11 113.9(7) . . ?
N9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N9 C12 S6 126.4(7) . . ?
N9 C12 S5 110.1(6) . . ?
S6 C12 S5 123.5(5) . . ?
C21 N21 C33 110.4(4) . . ?
C21 N21 C25 111.1(4) . . ?
C33 N21 C25 107.2(4) . . ?
C21 N21 C29 106.5(4) . . ?
C33 N21 C29 110.7(4) . . ?
C25 N21 C29 111.0(4) . . ?
N21 C21 C22 116.7(5) . . ?
N21 C21 H21A 108.1 . . ?
C22 C21 H21A 108.1 . . ?
N21 C21 H21B 108.1 . . ?
C22 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 C21 109.7(5) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 113.6(6) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N21 114.7(4) . . ?
C26 C25 H25A 108.6 . . ?
N21 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
N21 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 110.8(4) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 110.6(5) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N21 116.5(5) . . ?
C30 C29 H29A 108.2 . . ?
N21 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
N21 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 C31 110.2(5) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 114.5(6) . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N21 115.6(5) . . ?
C34 C33 H33A 108.4 . . ?
N21 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
N21 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C33 111.4(5) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 111.8(5) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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 S1 C1 C2 -178.9(5) . . . . ?
Au1 S1 C1 C6 0.5(6) . . . . ?
C6 C1 C2 C3 3.0(11) . . . . ?
S1 C1 C2 C3 -177.6(6) . . . . ?
C1 C2 C3 C4 -2.8(12) . . . . ?
C2 C3 C4 C5 -1.1(13) . . . . ?
C3 C4 C5 C6 4.9(12) . . . . ?
C2 C1 C6 C5 0.7(10) . . . . ?
S1 C1 C6 C5 -178.7(5) . . . . ?
C2 C1 C6 S2 178.3(5) . . . . ?
S1 C1 C6 S2 -1.1(8) . . . . ?
C4 C5 C6 C1 -4.7(11) . . . . ?
C4 C5 C6 S2 177.6(6) . . . . ?
Au1 S2 C6 C1 1.0(6) . . . . ?
Au1 S2 C6 C5 178.6(5) . . . . ?
Au1 S4 C7 C8 -2.0(6) . . . . ?
Au1 S4 C7 S5 -178.7(4) . . . . ?
C12 S5 C7 C8 -0.7(5) . . . . ?
C12 S5 C7 S4 176.5(4) . . . . ?
S4 C7 C8 N9 -177.1(5) . . . . ?
S5 C7 C8 N9 0.0(7) . . . . ?
S4 C7 C8 S3 4.3(9) . . . . ?
S5 C7 C8 S3 -178.6(4) . . . . ?
Au1 S3 C8 C7 -3.6(6) . . . . ?
Au1 S3 C8 N9 177.9(5) . . . . ?
C7 C8 N9 C12 1.0(8) . . . . ?
S3 C8 N9 C12 179.7(4) . . . . ?
C7 C8 N9 C10 173.6(6) . . . . ?
S3 C8 N9 C10 -7.8(9) . . . . ?
C12 N9 C10 C11 82.9(8) . . . . ?
C8 N9 C10 C11 -88.9(8) . . . . ?
C8 N9 C12 S6 179.2(5) . . . . ?
C10 N9 C12 S6 6.6(9) . . . . ?
C8 N9 C12 S5 -1.6(7) . . . . ?
C10 N9 C12 S5 -174.2(5) . . . . ?
C7 S5 C12 N9 1.3(5) . . . . ?
C7 S5 C12 S6 -179.4(5) . . . . ?
C33 N21 C21 C22 -60.4(6) . . . . ?
C25 N21 C21 C22 58.5(6) . . . . ?
C29 N21 C21 C22 179.4(5) . . . . ?
N21 C21 C22 C23 -167.2(6) . . . . ?
C21 C22 C23 C24 -176.5(7) . . . . ?
C21 N21 C25 C26 51.7(6) . . . . ?
C33 N21 C25 C26 172.4(5) . . . . ?
C29 N21 C25 C26 -66.6(6) . . . . ?
N21 C25 C26 C27 177.7(5) . . . . ?
C25 C26 C27 C28 -178.0(5) . . . . ?
C21 N21 C29 C30 177.6(5) . . . . ?
C33 N21 C29 C30 57.5(6) . . . . ?
C25 N21 C29 C30 -61.4(6) . . . . ?
N21 C29 C30 C31 179.8(5) . . . . ?
C29 C30 C31 C32 -174.6(6) . . . . ?
C21 N21 C33 C34 -61.7(6) . . . . ?
C25 N21 C33 C34 177.1(5) . . . . ?
C29 N21 C33 C34 56.0(6) . . . . ?
N21 C33 C34 C35 175.4(5) . . . . ?
C33 C34 C35 C36 -175.2(5) . . . . ?

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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HK270_2                                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_chemical_name_common            (Bu4N)[Au(bdt)(Et-thiazdt)]
####################################################################### 
# 
# 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_HK268
_database_code_depnum_ccdc_archive 'CCDC 2348571'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University Rennes
France
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 14 septembre 2023                                        #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
Tetrabutylammonium,bis(benzene-1,2-dithiolate)aurate
_chemical_formula_moiety         'C12 H8 Au S4, C16 H36 N'
_chemical_formula_sum            'C28 H44 Au N S4'
_chemical_formula_weight         719.85
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
'-x, -y, z+1/2'

_cell_length_a                   16.4609(17)
_cell_length_b                   19.7757(18)
_cell_length_c                   18.6188(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6060.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9789
_cell_measurement_theta_min      2.4746
_cell_measurement_theta_max      27.4841
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0535483
_diffrn_orient_matrix_UB_21      0.0213415
_diffrn_orient_matrix_UB_31      -0.0191750
_diffrn_orient_matrix_UB_12      -0.0226079
_diffrn_orient_matrix_UB_22      -0.0476635
_diffrn_orient_matrix_UB_32      0.0100864
_diffrn_orient_matrix_UB_13      -0.0108282
_diffrn_orient_matrix_UB_23      0.0150890
_diffrn_orient_matrix_UB_33      0.0470330


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

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2896
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    5.147
_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  0.657
_exptl_absorpt_correction_T_max  0.734

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Number of scans            :        5                                        #
# Total length of scans  [*] :   291.00 (deg.)                                 #
# Total exposition time  [*] :      3 h 14 min.                                #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     4.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@    4.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega   40.0  1.00    34.0    97   97.0    0.1    2.7    0.0  -44.5 150.0 #
#  4 Omega   40.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  5 Omega   40.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_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           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0247
_diffrn_reflns_av_r_equivalents  0.0339
_diffrn_reflns_number            68653
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             13902
_reflns_number_gt                13308
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.997

_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       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'

#------------------------------------------------------------------------------#
#                            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)+(0.0305P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13902
_refine_ls_number_parameters     621
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0402
_refine_ls_wR_factor_gt          0.0388
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.872
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
Flack x determined using 6175 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0171(16)

#------------------------------------------------------------------------------#
#               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'
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 0.43667(2) 0.09587(2) 0.67566(2) 0.02203(4) Uani 1 1 d . . . . .
S1 S 0.41592(6) -0.01836(5) 0.69202(5) 0.0276(2) Uani 1 1 d . . . . .
S2 S 0.47503(7) 0.07585(5) 0.55865(5) 0.0299(2) Uani 1 1 d . . . . .
S3 S 0.46549(7) 0.20905(5) 0.66020(5) 0.0297(2) Uani 1 1 d . . . . .
S4 S 0.39697(7) 0.11656(5) 0.79282(5) 0.0282(2) Uani 1 1 d . . . . .
C1 C 0.4468(2) -0.0536(2) 0.6091(2) 0.0264(8) Uani 1 1 d . . . . .
C2 C 0.4711(2) -0.01288(19) 0.5521(2) 0.0244(8) Uani 1 1 d . . . . .
C3 C 0.4946(2) -0.0432(2) 0.4870(2) 0.0297(8) Uani 1 1 d . . . . .
H3 H 0.510410 -0.015678 0.447555 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4949(3) -0.1127(2) 0.4802(2) 0.0347(9) Uani 1 1 d . . . . .
H4 H 0.511489 -0.132962 0.436346 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4709(3) -0.1527(2) 0.5371(2) 0.0385(10) Uani 1 1 d . . . . .
H5 H 0.470923 -0.200475 0.532228 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4469(3) -0.1237(2) 0.6013(2) 0.0343(9) Uani 1 1 d . . . . .
H6 H 0.430388 -0.151577 0.640165 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4099(2) 0.2046(2) 0.8009(2) 0.0251(8) Uani 1 1 d . . . . .
C12 C 0.4386(2) 0.2437(2) 0.7436(2) 0.0244(8) Uani 1 1 d . . . . .
C13 C 0.4472(2) 0.3140(2) 0.7533(2) 0.0288(8) Uani 1 1 d . . . . .
H13 H 0.464685 0.341164 0.714191 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4309(2) 0.3439(2) 0.8184(2) 0.0317(9) Uani 1 1 d . . . . .
H14 H 0.438407 0.391187 0.824485 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4033(3) 0.3046(2) 0.8751(2) 0.0317(9) Uani 1 1 d . . . . .
H15 H 0.392034 0.325188 0.920120 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3921(2) 0.2360(2) 0.8666(2) 0.0299(8) Uani 1 1 d . . . . .
H16 H 0.372264 0.209820 0.905603 0.036 Uiso 1 1 calc R U . . .
Au2 Au 1.08367(2) 0.12942(2) 0.21571(2) 0.02351(4) Uani 1 1 d . . . . .
C21 C 1.0539(2) 0.0109(2) 0.1021(2) 0.0304(9) Uani 1 1 d . . . . .
C22 C 1.0420(2) 0.0686(2) 0.0615(2) 0.0299(8) Uani 1 1 d . . . . .
C23 C 1.0176(3) 0.0627(3) -0.0105(2) 0.0393(10) Uani 1 1 d . . . . .
H23 H 1.009491 0.102285 -0.038587 0.047 Uiso 1 1 calc R U . . .
C24 C 1.0053(3) -0.0002(3) -0.0409(3) 0.0451(11) Uani 1 1 d . . . . .
H24 H 0.988438 -0.003792 -0.089578 0.054 Uiso 1 1 calc R U . . .
C25 C 1.0173(3) -0.0577(3) -0.0008(3) 0.0448(12) Uani 1 1 d . . . . .
H25 H 1.008623 -0.100952 -0.021650 0.054 Uiso 1 1 calc R U . . .
C26 C 1.0422(3) -0.0525(2) 0.0705(2) 0.0385(10) Uani 1 1 d . . . . .
H26 H 1.051396 -0.092374 0.097821 0.046 Uiso 1 1 calc R U . . .
C31 C 1.0910(2) 0.2480(2) 0.3318(2) 0.0283(8) Uani 1 1 d . . . . .
C32 C 1.1076(3) 0.1909(2) 0.3736(2) 0.0291(8) Uani 1 1 d . . . . .
C33 C 1.1165(3) 0.1977(2) 0.4478(2) 0.0377(10) Uani 1 1 d . . . . .
H33 H 1.129170 0.159151 0.476199 0.045 Uiso 1 1 calc R U . . .
C34 C 1.1070(3) 0.2601(3) 0.4803(3) 0.0446(12) Uani 1 1 d . . . . .
H34 H 1.111614 0.264196 0.530949 0.054 Uiso 1 1 calc R U . . .
C35 C 1.0910(3) 0.3164(3) 0.4391(3) 0.0460(13) Uani 1 1 d . . . . .
H35 H 1.085185 0.359266 0.461495 0.055 Uiso 1 1 calc R U . . .
C36 C 1.0832(3) 0.3111(2) 0.3654(3) 0.0383(10) Uani 1 1 d . . . . .
H36 H 1.072560 0.350272 0.337503 0.046 Uiso 1 1 calc R U . . .
S11 S 1.08215(6) 0.01465(5) 0.19349(6) 0.0310(2) Uani 1 1 d . . . . .
S12 S 1.05559(8) 0.15053(6) 0.09648(6) 0.0375(3) Uani 1 1 d . . . . .
S13 S 1.07692(7) 0.24340(6) 0.23867(6) 0.0366(3) Uani 1 1 d . . . . .
S14 S 1.11424(7) 0.10971(5) 0.33477(5) 0.0318(2) Uani 1 1 d . . . . .
N51 N 0.80855(19) 0.08122(15) 0.30501(16) 0.0213(6) Uani 1 1 d . . . . .
C51 C 0.7426(2) 0.05533(19) 0.35513(19) 0.0240(7) Uani 1 1 d . . . . .
H51A H 0.705476 0.026068 0.327143 0.029 Uiso 1 1 calc R U . . .
H51B H 0.710630 0.094517 0.372327 0.029 Uiso 1 1 calc R U . . .
C52 C 0.7720(2) 0.0157(2) 0.4202(2) 0.0266(8) Uani 1 1 d . . . . .
H52A H 0.804370 0.045646 0.451816 0.032 Uiso 1 1 calc R U . . .
H52B H 0.807286 -0.021987 0.404338 0.032 Uiso 1 1 calc R U . . .
C53 C 0.6995(2) -0.0121(2) 0.4614(2) 0.0296(8) Uani 1 1 d . . . . .
H53A H 0.665515 -0.039191 0.428258 0.036 Uiso 1 1 calc R U . . .
H53B H 0.666067 0.026197 0.478802 0.036 Uiso 1 1 calc R U . . .
C54 C 0.7237(3) -0.0561(2) 0.5254(2) 0.0399(10) Uani 1 1 d . . . . .
H54A H 0.753553 -0.095823 0.508308 0.060 Uiso 1 1 calc R U . . .
H54B H 0.674737 -0.070783 0.551027 0.060 Uiso 1 1 calc R U . . .
H54C H 0.758280 -0.029921 0.558016 0.060 Uiso 1 1 calc R U . . .
C55 C 0.8620(2) 0.02328(18) 0.2791(2) 0.0246(7) Uani 1 1 d . . . . .
H55A H 0.902250 0.041435 0.244673 0.030 Uiso 1 1 calc R U . . .
H55B H 0.892278 0.004944 0.320708 0.030 Uiso 1 1 calc R U . . .
C56 C 0.8164(2) -0.03413(18) 0.2434(2) 0.0264(8) Uani 1 1 d . . . . .
H56A H 0.785260 -0.016463 0.201900 0.032 Uiso 1 1 calc R U . . .
H56B H 0.777328 -0.054032 0.277855 0.032 Uiso 1 1 calc R U . . .
C57 C 0.8751(3) -0.08840(19) 0.2179(3) 0.0368(9) Uani 1 1 d . . . . .
H57A H 0.913039 -0.068358 0.182551 0.044 Uiso 1 1 calc R U . . .
H57B H 0.907485 -0.104469 0.259285 0.044 Uiso 1 1 calc R U . . .
C58 C 0.8322(3) -0.1485(2) 0.1835(3) 0.0431(11) Uani 1 1 d . . . . .
H58A H 0.795821 -0.169479 0.218718 0.065 Uiso 1 1 calc R U . . .
H58B H 0.872714 -0.181643 0.167732 0.065 Uiso 1 1 calc R U . . .
H58C H 0.800598 -0.133037 0.142090 0.065 Uiso 1 1 calc R U . . .
C59 C 0.7659(2) 0.1147(2) 0.2420(2) 0.0269(8) Uani 1 1 d . . . . .
H59A H 0.733434 0.153119 0.260489 0.032 Uiso 1 1 calc R U . . .
H59B H 0.727449 0.081736 0.220850 0.032 Uiso 1 1 calc R U . . .
C60 C 0.8210(3) 0.14084(19) 0.1824(2) 0.0307(8) Uani 1 1 d . . . . .
H60A H 0.851009 0.102652 0.160609 0.037 Uiso 1 1 calc R U . . .
H60B H 0.861010 0.172973 0.202628 0.037 Uiso 1 1 calc R U . . .
C61 C 0.7699(3) 0.1761(2) 0.1253(2) 0.0369(10) Uani 1 1 d . . . . .
H61A H 0.729105 0.143985 0.106363 0.044 Uiso 1 1 calc R U . . .
H61B H 0.740440 0.214406 0.147522 0.044 Uiso 1 1 calc R U . . .
C62 C 0.8212(4) 0.2025(3) 0.0635(3) 0.0500(13) Uani 1 1 d . . . . .
H62A H 0.861209 0.234823 0.081783 0.075 Uiso 1 1 calc R U . . .
H62B H 0.786032 0.224915 0.028308 0.075 Uiso 1 1 calc R U . . .
H62C H 0.849376 0.164588 0.040391 0.075 Uiso 1 1 calc R U . . .
C63 C 0.8638(2) 0.13155(18) 0.3437(2) 0.0251(8) Uani 1 1 d . . . . .
H63A H 0.892169 0.107512 0.383073 0.030 Uiso 1 1 calc R U . . .
H63B H 0.905698 0.147402 0.309483 0.030 Uiso 1 1 calc R U . . .
C64 C 0.8212(3) 0.1930(2) 0.3752(2) 0.0295(9) Uani 1 1 d . . . . .
H64A H 0.786009 0.178636 0.415510 0.035 Uiso 1 1 calc R U . . .
H64B H 0.786297 0.213925 0.338027 0.035 Uiso 1 1 calc R U . . .
C65 C 0.8827(3) 0.2445(2) 0.4018(3) 0.0377(10) Uani 1 1 d . . . . .
H65A H 0.919238 0.257110 0.361771 0.045 Uiso 1 1 calc R U . . .
H65B H 0.916249 0.223703 0.440024 0.045 Uiso 1 1 calc R U . . .
C66 C 0.8423(3) 0.3079(2) 0.4311(3) 0.0437(11) Uani 1 1 d . . . . .
H66A H 0.809232 0.328751 0.393431 0.066 Uiso 1 1 calc R U . . .
H66B H 0.884141 0.339857 0.446935 0.066 Uiso 1 1 calc R U . . .
H66C H 0.807618 0.295844 0.471943 0.066 Uiso 1 1 calc R U . . .
N71 N 0.18631(19) 0.42683(16) 0.79143(17) 0.0245(6) Uani 1 1 d . . . . .
C71 C 0.2336(2) 0.40684(18) 0.7250(2) 0.0255(8) Uani 1 1 d . . . . .
H71A H 0.267523 0.367086 0.737005 0.031 Uiso 1 1 calc R U . . .
H71B H 0.270880 0.444372 0.712654 0.031 Uiso 1 1 calc R U . . .
C72 C 0.1840(3) 0.3899(2) 0.6589(2) 0.0350(10) Uani 1 1 d . . . . .
H72A H 0.149098 0.428854 0.646269 0.042 Uiso 1 1 calc R U . . .
H72B H 0.148393 0.350761 0.669297 0.042 Uiso 1 1 calc R U . . .
C73 C 0.2395(3) 0.3731(2) 0.5958(2) 0.0338(9) Uani 1 1 d . . . . .
H73A H 0.206190 0.370290 0.551692 0.041 Uiso 1 1 calc R U . . .
H73B H 0.278699 0.410559 0.589426 0.041 Uiso 1 1 calc R U . . .
C74 C 0.2866(3) 0.3076(2) 0.6040(3) 0.0500(13) Uani 1 1 d . . . . .
H74A H 0.320894 0.310097 0.646951 0.075 Uiso 1 1 calc R U . . .
H74B H 0.320737 0.300549 0.561599 0.075 Uiso 1 1 calc R U . . .
H74C H 0.248419 0.269805 0.608862 0.075 Uiso 1 1 calc R U . . .
C75 C 0.1299(2) 0.48604(18) 0.7767(2) 0.0274(8) Uani 1 1 d . . . . .
H75A H 0.101002 0.497595 0.821660 0.033 Uiso 1 1 calc R U . . .
H75B H 0.088625 0.471644 0.741159 0.033 Uiso 1 1 calc R U . . .
C76 C 0.1719(3) 0.54936(19) 0.7486(2) 0.0319(9) Uani 1 1 d . . . . .
H76A H 0.216855 0.561885 0.781291 0.038 Uiso 1 1 calc R U . . .
H76B H 0.195245 0.540103 0.700611 0.038 Uiso 1 1 calc R U . . .
C77 C 0.1122(3) 0.6075(2) 0.7434(3) 0.0477(13) Uani 1 1 d . . . . .
H77A H 0.089783 0.617287 0.791600 0.057 Uiso 1 1 calc R U . . .
H77B H 0.066594 0.594442 0.711658 0.057 Uiso 1 1 calc R U . . .
C78 C 0.1527(3) 0.6711(2) 0.7137(4) 0.0541(12) Uani 1 1 d . . . . .
H78A H 0.195759 0.685736 0.746576 0.081 Uiso 1 1 calc R U . . .
H78B H 0.112176 0.707089 0.708989 0.081 Uiso 1 1 calc R U . . .
H78C H 0.176246 0.661214 0.666502 0.081 Uiso 1 1 calc R U . . .
C79 C 0.1341(2) 0.36820(17) 0.8176(2) 0.0258(8) Uani 1 1 d . . . . .
H79A H 0.098614 0.384843 0.856761 0.031 Uiso 1 1 calc R U . . .
H79B H 0.098443 0.353629 0.777696 0.031 Uiso 1 1 calc R U . . .
C80 C 0.1803(3) 0.3070(2) 0.8448(2) 0.0319(9) Uani 1 1 d . . . . .
H80A H 0.221123 0.293177 0.808603 0.038 Uiso 1 1 calc R U . . .
H80B H 0.209523 0.318965 0.889530 0.038 Uiso 1 1 calc R U . . .
C81 C 0.1235(3) 0.2486(2) 0.8594(3) 0.0357(10) Uani 1 1 d . . . . .
H81A H 0.097258 0.234690 0.813913 0.043 Uiso 1 1 calc R U . . .
H81B H 0.080226 0.263680 0.892743 0.043 Uiso 1 1 calc R U . . .
C82 C 0.1670(3) 0.1882(2) 0.8919(3) 0.0415(11) Uani 1 1 d . . . . .
H82A H 0.210648 0.173633 0.859539 0.062 Uiso 1 1 calc R U . . .
H82B H 0.128363 0.151048 0.898527 0.062 Uiso 1 1 calc R U . . .
H82C H 0.190207 0.200938 0.938407 0.062 Uiso 1 1 calc R U . . .
C83 C 0.2491(2) 0.44608(19) 0.8476(2) 0.0242(7) Uani 1 1 d . . . . .
H83A H 0.284336 0.481761 0.827148 0.029 Uiso 1 1 calc R U . . .
H83B H 0.283735 0.406118 0.856917 0.029 Uiso 1 1 calc R U . . .
C84 C 0.2162(3) 0.4712(2) 0.9191(2) 0.0310(8) Uani 1 1 d . . . . .
H84A H 0.185916 0.513895 0.911966 0.037 Uiso 1 1 calc R U . . .
H84B H 0.178667 0.437286 0.939731 0.037 Uiso 1 1 calc R U . . .
C85 C 0.2871(3) 0.4828(2) 0.9698(2) 0.0325(9) Uani 1 1 d . . . . .
H85A H 0.314301 0.439028 0.978986 0.039 Uiso 1 1 calc R U . . .
H85B H 0.326977 0.512893 0.946010 0.039 Uiso 1 1 calc R U . . .
C86 C 0.2634(3) 0.5137(3) 1.0408(2) 0.0477(12) Uani 1 1 d . . . . .
H86A H 0.232812 0.555506 1.032256 0.072 Uiso 1 1 calc R U . . .
H86B H 0.312399 0.524013 1.068561 0.072 Uiso 1 1 calc R U . . .
H86C H 0.229466 0.481792 1.067599 0.072 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 S2 2.3026(10) . ?
Au1 S1 2.3048(10) . ?
Au1 S3 2.3059(10) . ?
Au1 S4 2.3137(10) . ?
S1 C1 1.769(4) . ?
S2 C2 1.760(4) . ?
S3 C12 1.754(4) . ?
S4 C11 1.760(4) . ?
C1 C2 1.391(5) . ?
C1 C6 1.394(6) . ?
C2 C3 1.406(5) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C12 1.401(6) . ?
C11 C16 1.404(6) . ?
C12 C13 1.408(6) . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
Au2 S13 2.2967(11) . ?
Au2 S12 2.3057(11) . ?
Au2 S14 2.3063(10) . ?
Au2 S11 2.3073(10) . ?
C21 C22 1.382(6) . ?
C21 C26 1.400(6) . ?
C21 S11 1.766(4) . ?
C22 C23 1.404(6) . ?
C22 S12 1.761(4) . ?
C23 C24 1.382(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.398(6) . ?
C31 C36 1.402(6) . ?
C31 S13 1.752(4) . ?
C32 C33 1.396(6) . ?
C32 S14 1.765(4) . ?
C33 C34 1.384(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N51 C59 1.520(5) . ?
N51 C51 1.520(5) . ?
N51 C55 1.523(5) . ?
N51 C63 1.529(4) . ?
C51 C52 1.521(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.523(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.530(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.515(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.520(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.522(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.522(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.525(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.519(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.520(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.520(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.520(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N71 C71 1.514(5) . ?
N71 C83 1.519(5) . ?
N71 C75 1.519(5) . ?
N71 C79 1.523(5) . ?
C71 C72 1.513(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.525(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.516(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.523(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.516(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.526(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.517(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.511(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.518(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.520(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.519(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.507(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?

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 S1 89.84(3) . . ?
S2 Au1 S3 89.56(3) . . ?
S1 Au1 S3 176.63(4) . . ?
S2 Au1 S4 179.42(4) . . ?
S1 Au1 S4 90.39(3) . . ?
S3 Au1 S4 90.24(3) . . ?
C1 S1 Au1 103.17(13) . . ?
C2 S2 Au1 103.13(13) . . ?
C12 S3 Au1 102.54(14) . . ?
C11 S4 Au1 102.78(14) . . ?
C2 C1 C6 119.7(4) . . ?
C2 C1 S1 121.4(3) . . ?
C6 C1 S1 118.8(3) . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 S2 122.3(3) . . ?
C3 C2 S2 118.3(3) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C12 C11 C16 119.3(4) . . ?
C12 C11 S4 121.5(3) . . ?
C16 C11 S4 119.2(3) . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 S3 122.9(3) . . ?
C13 C12 S3 118.3(3) . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
S13 Au2 S12 89.53(4) . . ?
S13 Au2 S14 89.86(4) . . ?
S12 Au2 S14 178.77(5) . . ?
S13 Au2 S11 176.58(4) . . ?
S12 Au2 S11 90.18(4) . . ?
S14 Au2 S11 90.48(4) . . ?
C22 C21 C26 119.4(4) . . ?
C22 C21 S11 122.0(3) . . ?
C26 C21 S11 118.6(4) . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 S12 122.6(3) . . ?
C23 C22 S12 117.8(4) . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C31 C36 119.2(4) . . ?
C32 C31 S13 122.4(3) . . ?
C36 C31 S13 118.4(4) . . ?
C31 C32 C33 119.7(4) . . ?
C31 C32 S14 121.2(3) . . ?
C33 C32 S14 119.1(3) . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C21 S11 Au2 102.51(16) . . ?
C22 S12 Au2 102.45(15) . . ?
C31 S13 Au2 103.21(15) . . ?
C32 S14 Au2 103.09(14) . . ?
C59 N51 C51 106.9(3) . . ?
C59 N51 C55 110.5(3) . . ?
C51 N51 C55 110.7(3) . . ?
C59 N51 C63 110.8(3) . . ?
C51 N51 C63 110.8(3) . . ?
C55 N51 C63 107.2(3) . . ?
N51 C51 C52 115.8(3) . . ?
N51 C51 H51A 108.3 . . ?
C52 C51 H51A 108.3 . . ?
N51 C51 H51B 108.3 . . ?
C52 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 C53 109.7(3) . . ?
C51 C52 H52A 109.7 . . ?
C53 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
C53 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C52 C53 C54 113.2(4) . . ?
C52 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N51 114.6(3) . . ?
C56 C55 H55A 108.6 . . ?
N51 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
N51 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 C57 110.6(3) . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C58 C57 C56 112.8(4) . . ?
C58 C57 H57A 109.0 . . ?
C56 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C56 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N51 C59 C60 115.8(3) . . ?
N51 C59 H59A 108.3 . . ?
C60 C59 H59A 108.3 . . ?
N51 C59 H59B 108.3 . . ?
C60 C59 H59B 108.3 . . ?
H59A C59 H59B 107.4 . . ?
C59 C60 C61 109.6(4) . . ?
C59 C60 H60A 109.7 . . ?
C61 C60 H60A 109.7 . . ?
C59 C60 H60B 109.8 . . ?
C61 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
C62 C61 C60 112.3(4) . . ?
C62 C61 H61A 109.1 . . ?
C60 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
C60 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N51 115.3(3) . . ?
C64 C63 H63A 108.5 . . ?
N51 C63 H63A 108.5 . . ?
C64 C63 H63B 108.5 . . ?
N51 C63 H63B 108.5 . . ?
H63A C63 H63B 107.5 . . ?
C63 C64 C65 110.7(4) . . ?
C63 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C66 112.3(4) . . ?
C64 C65 H65A 109.1 . . ?
C66 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
C66 C65 H65B 109.1 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C71 N71 C83 106.2(3) . . ?
C71 N71 C75 111.6(3) . . ?
C83 N71 C75 110.3(3) . . ?
C71 N71 C79 110.7(3) . . ?
C83 N71 C79 110.7(3) . . ?
C75 N71 C79 107.4(3) . . ?
N71 C71 C72 116.4(3) . . ?
N71 C71 H71A 108.2 . . ?
C72 C71 H71A 108.2 . . ?
N71 C71 H71B 108.2 . . ?
C72 C71 H71B 108.2 . . ?
H71A C71 H71B 107.3 . . ?
C71 C72 C73 110.6(4) . . ?
C71 C72 H72A 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
C74 C73 C72 114.5(4) . . ?
C74 C73 H73A 108.6 . . ?
C72 C73 H73A 108.6 . . ?
C74 C73 H73B 108.6 . . ?
C72 C73 H73B 108.6 . . ?
H73A C73 H73B 107.6 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N71 C75 C76 114.8(3) . . ?
N71 C75 H75A 108.6 . . ?
C76 C75 H75A 108.6 . . ?
N71 C75 H75B 108.6 . . ?
C76 C75 H75B 108.6 . . ?
H75A C75 H75B 107.6 . . ?
C77 C76 C75 110.6(4) . . ?
C77 C76 H76A 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C76 C77 C78 111.4(4) . . ?
C76 C77 H77A 109.3 . . ?
C78 C77 H77A 109.3 . . ?
C76 C77 H77B 109.3 . . ?
C78 C77 H77B 109.3 . . ?
H77A C77 H77B 108.0 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 N71 115.5(3) . . ?
C80 C79 H79A 108.4 . . ?
N71 C79 H79A 108.4 . . ?
C80 C79 H79B 108.4 . . ?
N71 C79 H79B 108.4 . . ?
H79A C79 H79B 107.5 . . ?
C81 C80 C79 111.0(3) . . ?
C81 C80 H80A 109.4 . . ?
C79 C80 H80A 109.4 . . ?
C81 C80 H80B 109.4 . . ?
C79 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C80 C81 C82 112.3(4) . . ?
C80 C81 H81A 109.1 . . ?
C82 C81 H81A 109.1 . . ?
C80 C81 H81B 109.1 . . ?
C82 C81 H81B 109.1 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N71 C83 C84 116.3(3) . . ?
N71 C83 H83A 108.2 . . ?
C84 C83 H83A 108.2 . . ?
N71 C83 H83B 108.2 . . ?
C84 C83 H83B 108.2 . . ?
H83A C83 H83B 107.4 . . ?
C85 C84 C83 108.7(3) . . ?
C85 C84 H84A 109.9 . . ?
C83 C84 H84A 109.9 . . ?
C85 C84 H84B 109.9 . . ?
C83 C84 H84B 109.9 . . ?
H84A C84 H84B 108.3 . . ?
C86 C85 C84 114.1(4) . . ?
C86 C85 H85A 108.7 . . ?
C84 C85 H85A 108.7 . . ?
C86 C85 H85B 108.7 . . ?
C84 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

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 S1 C1 C2 -3.5(3) . . . . ?
Au1 S1 C1 C6 176.2(3) . . . . ?
C6 C1 C2 C3 0.7(6) . . . . ?
S1 C1 C2 C3 -179.6(3) . . . . ?
C6 C1 C2 S2 -178.3(3) . . . . ?
S1 C1 C2 S2 1.3(5) . . . . ?
Au1 S2 C2 C1 1.6(3) . . . . ?
Au1 S2 C2 C3 -177.4(3) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
S2 C2 C3 C4 178.0(3) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
S1 C1 C6 C5 -179.8(4) . . . . ?
Au1 S4 C11 C12 -0.3(3) . . . . ?
Au1 S4 C11 C16 -179.3(3) . . . . ?
C16 C11 C12 C13 -1.3(6) . . . . ?
S4 C11 C12 C13 179.7(3) . . . . ?
C16 C11 C12 S3 177.9(3) . . . . ?
S4 C11 C12 S3 -1.1(5) . . . . ?
Au1 S3 C12 C11 1.8(3) . . . . ?
Au1 S3 C12 C13 -179.0(3) . . . . ?
C11 C12 C13 C14 2.4(6) . . . . ?
S3 C12 C13 C14 -176.9(3) . . . . ?
C12 C13 C14 C15 -1.7(6) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C11 1.2(6) . . . . ?
C12 C11 C16 C15 -0.5(6) . . . . ?
S4 C11 C16 C15 178.6(3) . . . . ?
C26 C21 C22 C23 0.6(6) . . . . ?
S11 C21 C22 C23 -178.4(3) . . . . ?
C26 C21 C22 S12 -179.7(3) . . . . ?
S11 C21 C22 S12 1.2(5) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
S12 C22 C23 C24 -179.5(4) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C24 C25 C26 C21 1.1(7) . . . . ?
C22 C21 C26 C25 -1.3(6) . . . . ?
S11 C21 C26 C25 177.8(3) . . . . ?
C36 C31 C32 C33 -0.3(6) . . . . ?
S13 C31 C32 C33 -178.7(3) . . . . ?
C36 C31 C32 S14 177.6(3) . . . . ?
S13 C31 C32 S14 -0.8(5) . . . . ?
C31 C32 C33 C34 1.6(7) . . . . ?
S14 C32 C33 C34 -176.3(4) . . . . ?
C32 C33 C34 C35 -1.8(7) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C34 C35 C36 C31 0.5(7) . . . . ?
C32 C31 C36 C35 -0.7(6) . . . . ?
S13 C31 C36 C35 177.7(3) . . . . ?
C22 C21 S11 Au2 2.6(4) . . . . ?
C26 C21 S11 Au2 -176.4(3) . . . . ?
C21 C22 S12 Au2 -4.3(4) . . . . ?
C23 C22 S12 Au2 175.3(3) . . . . ?
C32 C31 S13 Au2 3.9(4) . . . . ?
C36 C31 S13 Au2 -174.5(3) . . . . ?
C31 C32 S14 Au2 -2.8(4) . . . . ?
C33 C32 S14 Au2 175.1(3) . . . . ?
C59 N51 C51 C52 176.3(3) . . . . ?
C55 N51 C51 C52 55.9(4) . . . . ?
C63 N51 C51 C52 -62.9(4) . . . . ?
N51 C51 C52 C53 -175.0(3) . . . . ?
C51 C52 C53 C54 176.7(3) . . . . ?
C59 N51 C55 C56 -62.9(4) . . . . ?
C51 N51 C55 C56 55.3(4) . . . . ?
C63 N51 C55 C56 176.2(3) . . . . ?
N51 C55 C56 C57 178.6(3) . . . . ?
C55 C56 C57 C58 178.2(4) . . . . ?
C51 N51 C59 C60 -176.5(3) . . . . ?
C55 N51 C59 C60 -56.0(4) . . . . ?
C63 N51 C59 C60 62.7(4) . . . . ?
N51 C59 C60 C61 -177.1(3) . . . . ?
C59 C60 C61 C62 -179.0(4) . . . . ?
C59 N51 C63 C64 60.5(4) . . . . ?
C51 N51 C63 C64 -58.0(4) . . . . ?
C55 N51 C63 C64 -178.8(3) . . . . ?
N51 C63 C64 C65 -171.1(3) . . . . ?
C63 C64 C65 C66 177.9(4) . . . . ?
C83 N71 C71 C72 -175.9(3) . . . . ?
C75 N71 C71 C72 -55.7(4) . . . . ?
C79 N71 C71 C72 63.8(4) . . . . ?
N71 C71 C72 C73 178.1(3) . . . . ?
C71 C72 C73 C74 68.4(5) . . . . ?
C71 N71 C75 C76 -57.6(4) . . . . ?
C83 N71 C75 C76 60.2(4) . . . . ?
C79 N71 C75 C76 -179.0(3) . . . . ?
N71 C75 C76 C77 -173.8(4) . . . . ?
C75 C76 C77 C78 -178.7(4) . . . . ?
C71 N71 C79 C80 65.8(4) . . . . ?
C83 N71 C79 C80 -51.6(4) . . . . ?
C75 N71 C79 C80 -172.2(3) . . . . ?
N71 C79 C80 C81 -172.0(3) . . . . ?
C79 C80 C81 C82 -175.8(4) . . . . ?
C71 N71 C83 C84 177.5(3) . . . . ?
C75 N71 C83 C84 56.5(4) . . . . ?
C79 N71 C83 C84 -62.3(4) . . . . ?
N71 C83 C84 C85 175.8(3) . . . . ?
C83 C84 C85 C86 174.9(4) . . . . ?

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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HK268                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_chemical_name_common            (Bu4N)[Au(bdt)2]
####################################################################### 
# 
# 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_HK149_3
_database_code_depnum_ccdc_archive 'CCDC 2348570'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University Rennes
France
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 16 decembre 2022                                         #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
Tetrabutylammonium,(pyrazine-2,3-dithiolate)(N-Ethyl-thiazoline-2-one-4,5-dithiolate)aurate
_chemical_formula_moiety         'C16 H36 N, C9 H7 Au N3 S6'
_chemical_formula_sum            'C25 H43 Au N4 S6'
_chemical_formula_weight         788.96
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND 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                   20.4897(19)
_cell_length_b                   12.2891(13)
_cell_length_c                   26.698(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.327(4)
_cell_angle_gamma                90
_cell_volume                     6417.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.6617
_cell_measurement_theta_max      27.4805
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0168686
_diffrn_orient_matrix_UB_21      -0.0459420
_diffrn_orient_matrix_UB_31      -0.0147839
_diffrn_orient_matrix_UB_12      0.0731112
_diffrn_orient_matrix_UB_22      -0.0166775
_diffrn_orient_matrix_UB_32      -0.0315941
_diffrn_orient_matrix_UB_13      0.0069930
_diffrn_orient_matrix_UB_23      -0.0250313
_diffrn_orient_matrix_UB_33      0.0293956


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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3168
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.997
_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  0.744
_exptl_absorpt_correction_T_max  0.840

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.1-1        #
# Number of scans            :        5                                        #
# Total number of frames [*] :      788                                        #
# Total length of scans  [*] :   394.00 (deg.)                                 #
# Rotation speed         [*] :    50.00 sec./deg.                              #
# Total exposition time  [*] :      5 h    28 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     5.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@    5.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega   25.0  0.50    34.0   194   97.0    0.1    2.7  144.0  -44.5 150.0 #
#  4 Omega   25.0  0.50    34.0   194   97.0    0.1    2.7    0.0  -44.5 150.0 #
#  5 Phi     25.0  0.50    34.0   400  200.0    0.1  270.3  340.0   24.0 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_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           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0257
_diffrn_reflns_av_r_equivalents  0.0415
_diffrn_reflns_number            98440
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.152
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             14669
_reflns_number_gt                12559
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            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)+(0.0142P)²+8.5926P] 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         14669
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0494
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.085

#------------------------------------------------------------------------------#
#               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'
N N 0.0061 0.0033 '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'
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 0.61271(2) 0.11122(2) 0.18086(2) 0.02341(3) Uani 1 1 d . . . . .
S1 S 0.52055(4) 0.22869(6) 0.15935(3) 0.02992(16) Uani 1 1 d . . . . .
S2 S 0.65572(4) 0.19541(7) 0.26107(3) 0.03708(19) Uani 1 1 d . . . . .
S3 S 0.56793(4) 0.03663(7) 0.09836(3) 0.03280(18) Uani 1 1 d . . . . .
S4 S 0.70345(4) -0.01262(6) 0.20258(3) 0.02979(16) Uani 1 1 d . . . . .
S5 S 0.72389(4) -0.20424(7) 0.13300(3) 0.03051(17) Uani 1 1 d . . . . .
S6 S 0.66769(4) -0.32983(7) 0.03247(3) 0.03456(18) Uani 1 1 d . . . . .
C1 C 0.53960(16) 0.3166(3) 0.21332(12) 0.0292(7) Uani 1 1 d . . . . .
N2 N 0.49604(14) 0.3983(2) 0.21054(11) 0.0370(7) Uani 1 1 d . . . . .
C3 C 0.50821(18) 0.4636(3) 0.25265(15) 0.0417(8) Uani 1 1 d . . . . .
H3 H 0.478230 0.522781 0.252210 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5633(2) 0.4466(3) 0.29655(15) 0.0456(9) Uani 1 1 d . . . . .
H4 H 0.569422 0.493448 0.325886 0.055 Uiso 1 1 calc R U . . .
N5 N 0.60851(16) 0.3663(3) 0.29929(11) 0.0433(7) Uani 1 1 d . . . . .
C6 C 0.59704(16) 0.3010(3) 0.25785(12) 0.0322(7) Uani 1 1 d . . . . .
C7 C 0.68066(15) -0.0899(2) 0.14502(11) 0.0257(6) Uani 1 1 d . . . . .
C8 C 0.62538(15) -0.0700(2) 0.10323(11) 0.0237(6) Uani 1 1 d . . . . .
N9 N 0.61736(12) -0.14509(19) 0.06250(9) 0.0235(5) Uani 1 1 d . . . . .
C10 C 0.55704(15) -0.1444(2) 0.01619(11) 0.0264(6) Uani 1 1 d . . . . .
H10A H 0.567206 -0.184404 -0.012808 0.032 Uiso 1 1 calc R U . . .
H10B H 0.545210 -0.068529 0.004570 0.032 Uiso 1 1 calc R U . . .
C11 C 0.49715(16) -0.1973(3) 0.02893(13) 0.0355(7) Uani 1 1 d . . . . .
H11A H 0.505778 -0.275510 0.034498 0.053 Uiso 1 1 calc R U . . .
H11B H 0.455460 -0.186163 -0.000299 0.053 Uiso 1 1 calc R U . . .
H11C H 0.491448 -0.164613 0.060839 0.053 Uiso 1 1 calc R U . . .
C12 C 0.66498(15) -0.2250(2) 0.07194(11) 0.0258(6) Uani 1 1 d . . . . .
Au2 Au 0.88963(2) 0.59106(2) 0.32545(2) 0.02076(3) Uani 1 1 d . . . . .
S11 S 0.84528(4) 0.67742(7) 0.24584(3) 0.03175(17) Uani 1 1 d . . . . .
S12 S 0.98146(4) 0.70861(6) 0.34656(3) 0.02970(16) Uani 1 1 d . . . . .
S13 S 0.79746(4) 0.47036(6) 0.30497(3) 0.02607(15) Uani 1 1 d . . . . .
S14 S 0.93705(4) 0.51154(6) 0.40691(3) 0.03014(17) Uani 1 1 d . . . . .
S15 S 0.77633(4) 0.27950(6) 0.37415(3) 0.02599(15) Uani 1 1 d . . . . .
S16 S 0.83032(4) 0.15247(6) 0.47375(3) 0.03184(17) Uani 1 1 d . . . . .
C21 C 0.90405(16) 0.7828(2) 0.24923(12) 0.0283(6) Uani 1 1 d . . . . .
N22 N 0.89152(15) 0.8501(2) 0.20816(11) 0.0417(7) Uani 1 1 d . . . . .
C23 C 0.93606(19) 0.9313(3) 0.21132(15) 0.0441(9) Uani 1 1 d . . . . .
H23 H 0.929026 0.979754 0.182477 0.053 Uiso 1 1 calc R U . . .
C24 C 0.99124(17) 0.9472(3) 0.25439(13) 0.0347(7) Uani 1 1 d . . . . .
H24 H 1.020715 1.007207 0.254973 0.042 Uiso 1 1 calc R U . . .
N25 N 1.00482(13) 0.8802(2) 0.29591(11) 0.0308(6) Uani 1 1 d . . . . .
C26 C 0.96205(15) 0.7980(2) 0.29322(11) 0.0256(6) Uani 1 1 d . . . . .
C27 C 0.82169(15) 0.3913(2) 0.36193(11) 0.0234(6) Uani 1 1 d . . . . .
C28 C 0.87750(14) 0.4079(2) 0.40288(11) 0.0215(6) Uani 1 1 d . . . . .
N29 N 0.88554(12) 0.33295(19) 0.44347(9) 0.0218(5) Uani 1 1 d . . . . .
C30 C 0.94537(14) 0.3329(2) 0.49034(11) 0.0251(6) Uani 1 1 d . . . . .
H30A H 0.933766 0.295155 0.519313 0.030 Uiso 1 1 calc R U . . .
H30B H 0.957933 0.408889 0.501464 0.030 Uiso 1 1 calc R U . . .
C31 C 1.00549(16) 0.2770(3) 0.47973(13) 0.0348(7) Uani 1 1 d . . . . .
H31A H 0.994421 0.200166 0.471531 0.052 Uiso 1 1 calc R U . . .
H31B H 1.045476 0.282311 0.510846 0.052 Uiso 1 1 calc R U . . .
H31C H 1.015592 0.312065 0.449921 0.052 Uiso 1 1 calc R U . . .
C32 C 0.83609(14) 0.2560(2) 0.43466(10) 0.0224(6) Uani 1 1 d . . . . .
N41 N 0.28317(12) 0.3097(2) 0.13320(9) 0.0243(5) Uani 1 1 d . . . . .
C42 C 0.25979(16) 0.2019(3) 0.10642(12) 0.0306(7) Uani 1 1 d . . . . .
H42A H 0.219451 0.215151 0.075653 0.037 Uiso 1 1 calc R U . . .
H42B H 0.244874 0.154703 0.131009 0.037 Uiso 1 1 calc R U . . .
C43 C 0.31316(17) 0.1404(3) 0.08803(13) 0.0320(7) Uani 1 1 d . . . . .
H43A H 0.319115 0.176411 0.056501 0.038 Uiso 1 1 calc R U . . .
H43B H 0.357612 0.142234 0.115905 0.038 Uiso 1 1 calc R U . . .
C44 C 0.29144(19) 0.0234(3) 0.07519(14) 0.0383(8) Uani 1 1 d . . . . .
H44A H 0.293424 -0.015122 0.108177 0.046 Uiso 1 1 calc R U . . .
H44B H 0.243316 0.022421 0.052710 0.046 Uiso 1 1 calc R U . . .
C45 C 0.3347(2) -0.0378(3) 0.04758(16) 0.0478(9) Uani 1 1 d . . . . .
H45A H 0.330146 -0.003847 0.013495 0.072 Uiso 1 1 calc R U . . .
H45B H 0.319309 -0.113614 0.042278 0.072 Uiso 1 1 calc R U . . .
H45C H 0.382684 -0.035699 0.069054 0.072 Uiso 1 1 calc R U . . .
C46 C 0.34187(16) 0.2952(3) 0.18317(12) 0.0306(7) Uani 1 1 d . . . . .
H46A H 0.383676 0.278950 0.173207 0.037 Uiso 1 1 calc R U . . .
H46B H 0.349446 0.365435 0.202169 0.037 Uiso 1 1 calc R U . . .
C47 C 0.33387(18) 0.2084(3) 0.22055(13) 0.0394(8) Uani 1 1 d . . . . .
H47A H 0.331090 0.136206 0.203621 0.047 Uiso 1 1 calc R U . . .
H47B H 0.290932 0.220536 0.229569 0.047 Uiso 1 1 calc R U . . .
C48 C 0.3940(2) 0.2107(3) 0.27009(14) 0.0530(10) Uani 1 1 d . . . . .
H48A H 0.436799 0.200683 0.260570 0.064 Uiso 1 1 calc R U . . .
H48B H 0.396118 0.282920 0.286898 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3898(3) 0.1243(4) 0.30876(18) 0.0822(18) Uani 1 1 d . . . . .
H49A H 0.346864 0.132266 0.317491 0.123 Uiso 1 1 calc R U . . .
H49B H 0.428444 0.132016 0.340690 0.123 Uiso 1 1 calc R U . . .
H49C H 0.391363 0.052379 0.293339 0.123 Uiso 1 1 calc R U . . .
C50A C 0.30739(16) 0.3822(3) 0.09610(13) 0.0315(7) Uani 0.509(16) 1 d . . P A 1
H50A H 0.346111 0.345505 0.088082 0.038 Uiso 0.509(16) 1 calc R U P A 1
H50B H 0.269858 0.388188 0.062789 0.038 Uiso 0.509(16) 1 calc R U P A 1
C51A C 0.32966(19) 0.4951(3) 0.11504(16) 0.0431(6) Uani 0.509(16) 1 d . . P A 1
H51A H 0.365845 0.491394 0.149181 0.052 Uiso 0.509(16) 1 calc R U P A 1
H51B H 0.290479 0.535928 0.120131 0.052 Uiso 0.509(16) 1 calc R U P A 1
C52A C 0.35669(19) 0.5533(3) 0.07524(16) 0.0431(6) Uani 0.509(16) 1 d . . P A 1
H52A H 0.318584 0.573465 0.043953 0.052 Uiso 0.509(16) 1 calc R U P A 1
H52B H 0.388766 0.505875 0.063992 0.052 Uiso 0.509(16) 1 calc R U P A 1
C53A C 0.3953(6) 0.6603(7) 0.1037(5) 0.0431(6) Uani 0.509(16) 1 d . . P A 1
H53A H 0.413682 0.700754 0.079281 0.065 Uiso 0.509(16) 1 calc R U P A 1
H53B H 0.362944 0.706445 0.114635 0.065 Uiso 0.509(16) 1 calc R U P A 1
H53C H 0.432790 0.639179 0.134578 0.065 Uiso 0.509(16) 1 calc R U P A 1
C50B C 0.30739(16) 0.3822(3) 0.09610(13) 0.0315(7) Uani 0.491(16) 1 d . . P A 2
H50C H 0.346111 0.345505 0.088082 0.038 Uiso 0.491(16) 1 calc R U P A 2
H50D H 0.269858 0.388188 0.062789 0.038 Uiso 0.491(16) 1 calc R U P A 2
C51B C 0.32966(19) 0.4951(3) 0.11504(16) 0.0431(6) Uani 0.491(16) 1 d . . P A 2
H51C H 0.365845 0.491394 0.149181 0.052 Uiso 0.491(16) 1 calc R U P A 2
H51D H 0.290479 0.535928 0.120131 0.052 Uiso 0.491(16) 1 calc R U P A 2
C52B C 0.35669(19) 0.5533(3) 0.07524(16) 0.0431(6) Uani 0.491(16) 1 d . . P A 2
H52C H 0.397705 0.513451 0.073006 0.052 Uiso 0.491(16) 1 calc R U P A 2
H52D H 0.321760 0.546661 0.040600 0.052 Uiso 0.491(16) 1 calc R U P A 2
C53B C 0.3748(6) 0.6667(6) 0.0833(5) 0.0431(6) Uani 0.491(16) 1 d . . P A 2
H53D H 0.391314 0.692879 0.054605 0.065 Uiso 0.491(16) 1 calc R U P A 2
H53E H 0.334536 0.708878 0.084153 0.065 Uiso 0.491(16) 1 calc R U P A 2
H53F H 0.410876 0.675495 0.116728 0.065 Uiso 0.491(16) 1 calc R U P A 2
C54 C 0.22372(15) 0.3616(3) 0.14786(12) 0.0289(7) Uani 1 1 d . . . . .
H54A H 0.212568 0.314803 0.174379 0.035 Uiso 1 1 calc R U . . .
H54B H 0.239191 0.432637 0.164695 0.035 Uiso 1 1 calc R U . . .
C55 C 0.15901(16) 0.3799(2) 0.10341(12) 0.0285(6) Uani 1 1 d . . . . .
H55A H 0.135317 0.309585 0.092818 0.034 Uiso 1 1 calc R U . . .
H55B H 0.170565 0.410308 0.072771 0.034 Uiso 1 1 calc R U . . .
C56 C 0.11220(16) 0.4577(3) 0.12030(13) 0.0325(7) Uani 1 1 d . . . . .
H56A H 0.134017 0.530338 0.126718 0.039 Uiso 1 1 calc R U . . .
H56B H 0.106003 0.431801 0.153699 0.039 Uiso 1 1 calc R U . . .
C57 C 0.04266(17) 0.4681(3) 0.07956(14) 0.0395(8) Uani 1 1 d . . . . .
H57A H 0.048279 0.497603 0.046994 0.059 Uiso 1 1 calc R U . . .
H57B H 0.013746 0.517061 0.092700 0.059 Uiso 1 1 calc R U . . .
H57C H 0.021080 0.396222 0.072688 0.059 Uiso 1 1 calc R U . . .
N61 N 0.21399(11) 0.80599(18) 0.36643(9) 0.0196(5) Uani 1 1 d . . . . .
C62 C 0.28754(15) 0.8113(2) 0.40102(11) 0.0262(6) Uani 1 1 d . . . . .
H62A H 0.286940 0.826064 0.437338 0.031 Uiso 1 1 calc R U . . .
H62B H 0.307964 0.738301 0.401036 0.031 Uiso 1 1 calc R U . . .
C63 C 0.33480(15) 0.8935(2) 0.38763(12) 0.0258(6) Uani 1 1 d . . . . .
H63A H 0.315769 0.967759 0.386690 0.031 Uiso 1 1 calc R U . . .
H63B H 0.340309 0.877115 0.352806 0.031 Uiso 1 1 calc R U . . .
C64 C 0.40338(16) 0.8857(3) 0.42994(13) 0.0345(7) Uani 1 1 d . . . . .
H64A H 0.395965 0.898029 0.464490 0.041 Uiso 1 1 calc R U . . .
H64B H 0.421273 0.810914 0.429936 0.041 Uiso 1 1 calc R U . . .
C65 C 0.45716(17) 0.9654(3) 0.42391(14) 0.0397(8) Uani 1 1 d . . . . .
H65A H 0.465972 0.952783 0.390259 0.060 Uiso 1 1 calc R U . . .
H65B H 0.499510 0.954759 0.452593 0.060 Uiso 1 1 calc R U . . .
H65C H 0.440733 1.039964 0.424997 0.060 Uiso 1 1 calc R U . . .
C66 C 0.21141(15) 0.7597(2) 0.31310(11) 0.0248(6) Uani 1 1 d . . . . .
H66A H 0.239979 0.805570 0.297486 0.030 Uiso 1 1 calc R U . . .
H66B H 0.231620 0.685809 0.318086 0.030 Uiso 1 1 calc R U . . .
C67 C 0.14001(16) 0.7529(3) 0.27487(11) 0.0293(7) Uani 1 1 d . . . . .
H67A H 0.123065 0.827368 0.264323 0.035 Uiso 1 1 calc R U . . .
H67B H 0.109112 0.718924 0.292687 0.035 Uiso 1 1 calc R U . . .
C68 C 0.13758(17) 0.6873(3) 0.22601(12) 0.0343(7) Uani 1 1 d . . . . .
H68A H 0.175079 0.710893 0.212165 0.041 Uiso 1 1 calc R U . . .
H68B H 0.144284 0.609203 0.235192 0.041 Uiso 1 1 calc R U . . .
C69 C 0.06934(19) 0.7030(3) 0.18412(13) 0.0437(9) Uani 1 1 d . . . . .
H69A H 0.032373 0.677247 0.197432 0.066 Uiso 1 1 calc R U . . .
H69B H 0.069041 0.661401 0.152726 0.066 Uiso 1 1 calc R U . . .
H69C H 0.062633 0.780349 0.175205 0.066 Uiso 1 1 calc R U . . .
C70 C 0.18076(15) 0.9180(2) 0.35855(11) 0.0241(6) Uani 1 1 d . . . . .
H70A H 0.204642 0.963655 0.338960 0.029 Uiso 1 1 calc R U . . .
H70B H 0.132812 0.909832 0.336319 0.029 Uiso 1 1 calc R U . . .
C71 C 0.18071(16) 0.9777(2) 0.40779(12) 0.0275(6) Uani 1 1 d . . . . .
H71A H 0.228350 0.993297 0.428930 0.033 Uiso 1 1 calc R U . . .
H71B H 0.159512 0.931440 0.429037 0.033 Uiso 1 1 calc R U . . .
C72 C 0.14113(17) 1.0838(2) 0.39421(13) 0.0328(7) Uani 1 1 d . . . . .
H72A H 0.164134 1.131201 0.374674 0.039 Uiso 1 1 calc R U . . .
H72B H 0.094594 1.067936 0.370937 0.039 Uiso 1 1 calc R U . . .
C73 C 0.13560(19) 1.1438(3) 0.44211(15) 0.0435(9) Uani 1 1 d . . . . .
H73A H 0.113614 1.096762 0.461982 0.065 Uiso 1 1 calc R U . . .
H73B H 0.108183 1.209751 0.431205 0.065 Uiso 1 1 calc R U . . .
H73C H 0.181416 1.163747 0.464255 0.065 Uiso 1 1 calc R U . . .
C74 C 0.17520(15) 0.7333(2) 0.39403(11) 0.0243(6) Uani 1 1 d . . . . .
H74A H 0.182457 0.761855 0.429953 0.029 Uiso 1 1 calc R U . . .
H74B H 0.125786 0.739684 0.375282 0.029 Uiso 1 1 calc R U . . .
C75 C 0.19387(16) 0.6130(2) 0.39823(12) 0.0275(6) Uani 1 1 d . . . . .
H75A H 0.180234 0.579404 0.362926 0.033 Uiso 1 1 calc R U . . .
H75B H 0.243897 0.604338 0.413647 0.033 Uiso 1 1 calc R U . . .
C76 C 0.15683(17) 0.5575(2) 0.43287(13) 0.0318(7) Uani 1 1 d . . . . .
H76A H 0.171605 0.591344 0.468105 0.038 Uiso 1 1 calc R U . . .
H76B H 0.107114 0.570331 0.417885 0.038 Uiso 1 1 calc R U . . .
C77 C 0.1694(2) 0.4359(3) 0.43873(14) 0.0396(8) Uani 1 1 d . . . . .
H77A H 0.152257 0.400892 0.404313 0.059 Uiso 1 1 calc R U . . .
H77B H 0.145547 0.406031 0.462473 0.059 Uiso 1 1 calc R U . . .
H77C H 0.218576 0.422179 0.453181 0.059 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 S2 2.3042(8) . ?
Au1 S3 2.3085(8) . ?
Au1 S1 2.3094(8) . ?
Au1 S4 2.3382(8) . ?
S1 C1 1.750(3) . ?
S2 C6 1.754(3) . ?
S3 C8 1.740(3) . ?
S4 C7 1.748(3) . ?
S5 C12 1.734(3) . ?
S5 C7 1.741(3) . ?
S6 C12 1.676(3) . ?
C1 N2 1.330(4) . ?
C1 C6 1.415(4) . ?
N2 C3 1.343(4) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 N5 1.340(5) . ?
C4 H4 0.9500 . ?
N5 C6 1.330(4) . ?
C7 C8 1.355(4) . ?
C8 N9 1.398(4) . ?
N9 C12 1.354(4) . ?
N9 C10 1.465(3) . ?
C10 C11 1.514(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Au2 S12 2.3050(8) . ?
Au2 S11 2.3063(8) . ?
Au2 S14 2.3172(8) . ?
Au2 S13 2.3347(7) . ?
S11 C21 1.752(3) . ?
S12 C26 1.748(3) . ?
S13 C27 1.747(3) . ?
S14 C28 1.745(3) . ?
S15 C32 1.736(3) . ?
S15 C27 1.743(3) . ?
S16 C32 1.672(3) . ?
C21 N22 1.336(4) . ?
C21 C26 1.413(4) . ?
N22 C23 1.338(4) . ?
C23 C24 1.365(5) . ?
C23 H23 0.9500 . ?
C24 N25 1.342(4) . ?
C24 H24 0.9500 . ?
N25 C26 1.325(4) . ?
C27 C28 1.342(4) . ?
C28 N29 1.394(3) . ?
N29 C32 1.355(4) . ?
N29 C30 1.468(3) . ?
C30 C31 1.509(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N41 C42 1.514(4) . ?
N41 C46 1.517(4) . ?
N41 C50B 1.521(4) . ?
N41 C50A 1.521(4) . ?
N41 C54 1.526(4) . ?
C42 C43 1.525(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.514(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.511(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.502(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.516(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.501(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50A C51A 1.500(5) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.516(5) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.604(10) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C50B C51B 1.500(5) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9901 . ?
C51B C52B 1.516(5) . ?
C51B H51C 0.9899 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.442(9) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9901 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54 C55 1.510(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.515(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.519(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N61 C62 1.516(4) . ?
N61 C66 1.520(3) . ?
N61 C70 1.522(3) . ?
N61 C74 1.524(3) . ?
C62 C63 1.514(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.521(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.518(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.516(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.521(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.520(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.506(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.521(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.509(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.523(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.522(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.516(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?

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 S3 176.70(3) . . ?
S2 Au1 S1 90.48(3) . . ?
S3 Au1 S1 87.01(3) . . ?
S2 Au1 S4 90.34(3) . . ?
S3 Au1 S4 92.23(3) . . ?
S1 Au1 S4 178.05(3) . . ?
C1 S1 Au1 102.48(11) . . ?
C6 S2 Au1 102.70(11) . . ?
C8 S3 Au1 99.20(10) . . ?
C7 S4 Au1 98.70(10) . . ?
C12 S5 C7 92.41(14) . . ?
N2 C1 C6 121.7(3) . . ?
N2 C1 S1 116.0(2) . . ?
C6 C1 S1 122.3(2) . . ?
C1 N2 C3 116.7(3) . . ?
N2 C3 C4 121.4(3) . . ?
N2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
N5 C4 C3 122.4(3) . . ?
N5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 N5 C4 116.8(3) . . ?
N5 C6 C1 121.0(3) . . ?
N5 C6 S2 117.2(3) . . ?
C1 C6 S2 121.9(2) . . ?
C8 C7 S5 109.9(2) . . ?
C8 C7 S4 124.4(2) . . ?
S5 C7 S4 125.69(17) . . ?
C7 C8 N9 113.4(3) . . ?
C7 C8 S3 125.4(2) . . ?
N9 C8 S3 121.2(2) . . ?
C12 N9 C8 115.0(2) . . ?
C12 N9 C10 122.8(2) . . ?
C8 N9 C10 121.8(2) . . ?
N9 C10 C11 110.2(2) . . ?
N9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N9 C12 S6 126.7(2) . . ?
N9 C12 S5 109.2(2) . . ?
S6 C12 S5 124.05(18) . . ?
S12 Au2 S11 90.33(3) . . ?
S12 Au2 S14 87.21(3) . . ?
S11 Au2 S14 177.35(3) . . ?
S12 Au2 S13 179.21(3) . . ?
S11 Au2 S13 90.41(3) . . ?
S14 Au2 S13 92.05(3) . . ?
C21 S11 Au2 102.50(10) . . ?
C26 S12 Au2 102.92(10) . . ?
C27 S13 Au2 98.56(10) . . ?
C28 S14 Au2 99.20(10) . . ?
C32 S15 C27 92.17(14) . . ?
N22 C21 C26 120.6(3) . . ?
N22 C21 S11 117.0(2) . . ?
C26 C21 S11 122.4(2) . . ?
C21 N22 C23 116.7(3) . . ?
N22 C23 C24 122.6(3) . . ?
N22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
N25 C24 C23 121.6(3) . . ?
N25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 N25 C24 116.9(3) . . ?
N25 C26 C21 121.7(3) . . ?
N25 C26 S12 116.7(2) . . ?
C21 C26 S12 121.7(2) . . ?
C28 C27 S15 109.9(2) . . ?
C28 C27 S13 125.2(2) . . ?
S15 C27 S13 124.89(17) . . ?
C27 C28 N29 114.1(2) . . ?
C27 C28 S14 124.9(2) . . ?
N29 C28 S14 121.1(2) . . ?
C32 N29 C28 114.7(2) . . ?
C32 N29 C30 122.6(2) . . ?
C28 N29 C30 122.5(2) . . ?
N29 C30 C31 111.2(2) . . ?
N29 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N29 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N29 C32 S16 127.7(2) . . ?
N29 C32 S15 109.2(2) . . ?
S16 C32 S15 123.12(17) . . ?
C42 N41 C46 111.6(2) . . ?
C42 N41 C50B 108.9(2) . . ?
C46 N41 C50B 108.3(2) . . ?
C42 N41 C50A 108.9(2) . . ?
C46 N41 C50A 108.3(2) . . ?
C42 N41 C54 108.8(2) . . ?
C46 N41 C54 107.9(2) . . ?
C50B N41 C54 111.3(2) . . ?
C50A N41 C54 111.3(2) . . ?
N41 C42 C43 115.4(2) . . ?
N41 C42 H42A 108.4 . . ?
C43 C42 H42A 108.4 . . ?
N41 C42 H42B 108.4 . . ?
C43 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C42 110.6(3) . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C43 114.1(3) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N41 116.9(3) . . ?
C47 C46 H46A 108.1 . . ?
N41 C46 H46A 108.1 . . ?
C47 C46 H46B 108.1 . . ?
N41 C46 H46B 108.1 . . ?
H46A C46 H46B 107.3 . . ?
C46 C47 C48 110.2(3) . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C49 C48 C47 112.9(4) . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51A C50A N41 116.6(3) . . ?
C51A C50A H50A 108.1 . . ?
N41 C50A H50A 108.1 . . ?
C51A C50A H50B 108.1 . . ?
N41 C50A H50B 108.1 . . ?
H50A C50A H50B 107.3 . . ?
C50A C51A C52A 109.8(3) . . ?
C50A C51A H51A 109.7 . . ?
C52A C51A H51A 109.7 . . ?
C50A C51A H51B 109.7 . . ?
C52A C51A H51B 109.7 . . ?
H51A C51A H51B 108.2 . . ?
C51A C52A C53A 106.7(5) . . ?
C51A C52A H52A 110.4 . . ?
C53A C52A H52A 110.4 . . ?
C51A C52A H52B 110.4 . . ?
C53A C52A H52B 110.4 . . ?
H52A C52A H52B 108.6 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51B C50B N41 116.6(3) . . ?
C51B C50B H50C 108.1 . . ?
N41 C50B H50C 108.1 . . ?
C51B C50B H50D 108.1 . . ?
N41 C50B H50D 108.1 . . ?
H50C C50B H50D 107.3 . . ?
C50B C51B C52B 109.8(3) . . ?
C50B C51B H51C 109.7 . . ?
C52B C51B H51C 109.7 . . ?
C50B C51B H51D 109.7 . . ?
C52B C51B H51D 109.7 . . ?
H51C C51B H51D 108.2 . . ?
C53B C52B C51B 118.9(5) . . ?
C53B C52B H52C 107.6 . . ?
C51B C52B H52C 107.6 . . ?
C53B C52B H52D 107.6 . . ?
C51B C52B H52D 107.6 . . ?
H52C C52B H52D 107.0 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C55 C54 N41 116.2(2) . . ?
C55 C54 H54A 108.2 . . ?
N41 C54 H54A 108.2 . . ?
C55 C54 H54B 108.2 . . ?
N41 C54 H54B 108.2 . . ?
H54A C54 H54B 107.4 . . ?
C54 C55 C56 110.2(3) . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C55 C56 C57 112.4(3) . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C57 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 N61 C66 109.7(2) . . ?
C62 N61 C70 111.6(2) . . ?
C66 N61 C70 108.7(2) . . ?
C62 N61 C74 107.3(2) . . ?
C66 N61 C74 110.8(2) . . ?
C70 N61 C74 108.7(2) . . ?
C63 C62 N61 118.3(2) . . ?
C63 C62 H62A 107.7 . . ?
N61 C62 H62A 107.7 . . ?
C63 C62 H62B 107.7 . . ?
N61 C62 H62B 107.7 . . ?
H62A C62 H62B 107.1 . . ?
C62 C63 C64 107.3(2) . . ?
C62 C63 H63A 110.3 . . ?
C64 C63 H63A 110.3 . . ?
C62 C63 H63B 110.3 . . ?
C64 C63 H63B 110.3 . . ?
H63A C63 H63B 108.5 . . ?
C65 C64 C63 114.9(3) . . ?
C65 C64 H64A 108.6 . . ?
C63 C64 H64A 108.6 . . ?
C65 C64 H64B 108.6 . . ?
C63 C64 H64B 108.6 . . ?
H64A C64 H64B 107.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 N61 114.1(2) . . ?
C67 C66 H66A 108.7 . . ?
N61 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
N61 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C66 C67 C68 112.6(3) . . ?
C66 C67 H67A 109.1 . . ?
C68 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C68 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C69 C68 C67 110.6(3) . . ?
C69 C68 H68A 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N61 115.9(2) . . ?
C71 C70 H70A 108.3 . . ?
N61 C70 H70A 108.3 . . ?
C71 C70 H70B 108.3 . . ?
N61 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
C70 C71 C72 110.4(2) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C73 C72 C71 112.7(3) . . ?
C73 C72 H72A 109.1 . . ?
C71 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 N61 116.7(2) . . ?
C75 C74 H74A 108.1 . . ?
N61 C74 H74A 108.1 . . ?
C75 C74 H74B 108.1 . . ?
N61 C74 H74B 108.1 . . ?
H74A C74 H74B 107.3 . . ?
C76 C75 C74 108.7(2) . . ?
C76 C75 H75A 110.0 . . ?
C74 C75 H75A 110.0 . . ?
C76 C75 H75B 110.0 . . ?
C74 C75 H75B 110.0 . . ?
H75A C75 H75B 108.3 . . ?
C77 C76 C75 113.8(3) . . ?
C77 C76 H76A 108.8 . . ?
C75 C76 H76A 108.8 . . ?
C77 C76 H76B 108.8 . . ?
C75 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

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 S1 C1 N2 176.7(2) . . . . ?
Au1 S1 C1 C6 -4.6(3) . . . . ?
C6 C1 N2 C3 -1.7(5) . . . . ?
S1 C1 N2 C3 177.0(2) . . . . ?
C1 N2 C3 C4 0.1(5) . . . . ?
N2 C3 C4 N5 1.7(6) . . . . ?
C3 C4 N5 C6 -1.6(6) . . . . ?
C4 N5 C6 C1 0.0(5) . . . . ?
C4 N5 C6 S2 -179.8(3) . . . . ?
N2 C1 C6 N5 1.8(5) . . . . ?
S1 C1 C6 N5 -176.9(3) . . . . ?
N2 C1 C6 S2 -178.5(2) . . . . ?
S1 C1 C6 S2 2.8(4) . . . . ?
Au1 S2 C6 N5 -179.6(2) . . . . ?
Au1 S2 C6 C1 0.7(3) . . . . ?
C12 S5 C7 C8 -1.3(2) . . . . ?
C12 S5 C7 S4 177.7(2) . . . . ?
Au1 S4 C7 C8 1.5(3) . . . . ?
Au1 S4 C7 S5 -177.33(17) . . . . ?
S5 C7 C8 N9 0.4(3) . . . . ?
S4 C7 C8 N9 -178.5(2) . . . . ?
S5 C7 C8 S3 -179.78(17) . . . . ?
S4 C7 C8 S3 1.2(4) . . . . ?
Au1 S3 C8 C7 -3.2(3) . . . . ?
Au1 S3 C8 N9 176.6(2) . . . . ?
C7 C8 N9 C12 1.0(4) . . . . ?
S3 C8 N9 C12 -178.8(2) . . . . ?
C7 C8 N9 C10 173.6(3) . . . . ?
S3 C8 N9 C10 -6.1(4) . . . . ?
C12 N9 C10 C11 93.5(3) . . . . ?
C8 N9 C10 C11 -78.6(3) . . . . ?
C8 N9 C12 S6 177.1(2) . . . . ?
C10 N9 C12 S6 4.5(4) . . . . ?
C8 N9 C12 S5 -1.9(3) . . . . ?
C10 N9 C12 S5 -174.5(2) . . . . ?
C7 S5 C12 N9 1.8(2) . . . . ?
C7 S5 C12 S6 -177.2(2) . . . . ?
Au2 S11 C21 N22 -179.0(2) . . . . ?
Au2 S11 C21 C26 0.5(3) . . . . ?
C26 C21 N22 C23 -0.4(5) . . . . ?
S11 C21 N22 C23 179.1(3) . . . . ?
C21 N22 C23 C24 -1.2(6) . . . . ?
N22 C23 C24 N25 1.5(6) . . . . ?
C23 C24 N25 C26 -0.2(5) . . . . ?
C24 N25 C26 C21 -1.3(4) . . . . ?
C24 N25 C26 S12 178.1(2) . . . . ?
N22 C21 C26 N25 1.6(5) . . . . ?
S11 C21 C26 N25 -177.7(2) . . . . ?
N22 C21 C26 S12 -177.8(2) . . . . ?
S11 C21 C26 S12 2.9(4) . . . . ?
Au2 S12 C26 N25 176.2(2) . . . . ?
Au2 S12 C26 C21 -4.4(3) . . . . ?
C32 S15 C27 C28 -1.3(2) . . . . ?
C32 S15 C27 S13 179.2(2) . . . . ?
Au2 S13 C27 C28 1.9(3) . . . . ?
Au2 S13 C27 S15 -178.64(17) . . . . ?
S15 C27 C28 N29 0.8(3) . . . . ?
S13 C27 C28 N29 -179.7(2) . . . . ?
S15 C27 C28 S14 -179.94(17) . . . . ?
S13 C27 C28 S14 -0.4(4) . . . . ?
Au2 S14 C28 C27 -1.4(3) . . . . ?
Au2 S14 C28 N29 177.8(2) . . . . ?
C27 C28 N29 C32 0.3(4) . . . . ?
S14 C28 N29 C32 -178.9(2) . . . . ?
C27 C28 N29 C30 176.2(3) . . . . ?
S14 C28 N29 C30 -3.1(4) . . . . ?
C32 N29 C30 C31 94.7(3) . . . . ?
C28 N29 C30 C31 -80.9(3) . . . . ?
C28 N29 C32 S16 178.5(2) . . . . ?
C30 N29 C32 S16 2.6(4) . . . . ?
C28 N29 C32 S15 -1.3(3) . . . . ?
C30 N29 C32 S15 -177.2(2) . . . . ?
C27 S15 C32 N29 1.5(2) . . . . ?
C27 S15 C32 S16 -178.32(19) . . . . ?
C46 N41 C42 C43 -62.3(3) . . . . ?
C50B N41 C42 C43 57.2(3) . . . . ?
C50A N41 C42 C43 57.2(3) . . . . ?
C54 N41 C42 C43 178.7(3) . . . . ?
N41 C42 C43 C44 165.2(3) . . . . ?
C42 C43 C44 C45 169.6(3) . . . . ?
C42 N41 C46 C47 -47.9(4) . . . . ?
C50B N41 C46 C47 -167.8(3) . . . . ?
C50A N41 C46 C47 -167.8(3) . . . . ?
C54 N41 C46 C47 71.7(3) . . . . ?
N41 C46 C47 C48 -175.5(3) . . . . ?
C46 C47 C48 C49 -178.9(3) . . . . ?
C42 N41 C50A C51A 177.3(3) . . . . ?
C46 N41 C50A C51A -61.1(3) . . . . ?
C54 N41 C50A C51A 57.4(3) . . . . ?
N41 C50A C51A C52A 176.1(3) . . . . ?
C50A C51A C52A C53A -166.9(5) . . . . ?
C42 N41 C50B C51B 177.3(3) . . . . ?
C46 N41 C50B C51B -61.1(3) . . . . ?
C54 N41 C50B C51B 57.4(3) . . . . ?
N41 C50B C51B C52B 176.1(3) . . . . ?
C50B C51B C52B C53B 174.1(6) . . . . ?
C42 N41 C54 C55 -56.9(3) . . . . ?
C46 N41 C54 C55 -178.2(3) . . . . ?
C50B N41 C54 C55 63.1(3) . . . . ?
C50A N41 C54 C55 63.1(3) . . . . ?
N41 C54 C55 C56 -164.7(3) . . . . ?
C54 C55 C56 C57 -172.8(3) . . . . ?
C66 N61 C62 C63 69.8(3) . . . . ?
C70 N61 C62 C63 -50.7(3) . . . . ?
C74 N61 C62 C63 -169.6(2) . . . . ?
N61 C62 C63 C64 176.9(2) . . . . ?
C62 C63 C64 C65 -178.2(3) . . . . ?
C62 N61 C66 C67 -178.8(2) . . . . ?
C70 N61 C66 C67 -56.6(3) . . . . ?
C74 N61 C66 C67 62.8(3) . . . . ?
N61 C66 C67 C68 -169.3(2) . . . . ?
C66 C67 C68 C69 -167.7(3) . . . . ?
C62 N61 C70 C71 -57.1(3) . . . . ?
C66 N61 C70 C71 -178.2(2) . . . . ?
C74 N61 C70 C71 61.0(3) . . . . ?
N61 C70 C71 C72 -175.4(2) . . . . ?
C70 C71 C72 C73 176.4(3) . . . . ?
C62 N61 C74 C75 -68.0(3) . . . . ?
C66 N61 C74 C75 51.8(3) . . . . ?
C70 N61 C74 C75 171.1(2) . . . . ?
N61 C74 C75 C76 172.7(2) . . . . ?
C74 C75 C76 C77 178.1(3) . . . . ?

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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HK149_3                                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_chemical_name_common            (Bu4N)[Au(pzdt)(Et-thiazdt)]
