# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_HK386
_database_code_depnum_ccdc_archive 'CCDC 2474551'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University Rennes
France
;
_audit_update_record             
;
2025-07-21 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 16 septembre 2024                                        #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H8 Au S10, C16 H36 N'
_chemical_formula_sum            'C30 H44 Au N S10'
_chemical_formula_weight         936.23
_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                   23.223(4)
_cell_length_b                   8.5098(11)
_cell_length_c                   19.322(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.283(5)
_cell_angle_gamma                90
_cell_volume                     3646.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.4164
_cell_measurement_theta_max      27.6677
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0177618
_diffrn_orient_matrix_UB_21      -0.0461052
_diffrn_orient_matrix_UB_31      -0.0222847
_diffrn_orient_matrix_UB_12      -0.0247136
_diffrn_orient_matrix_UB_22      0.0421376
_diffrn_orient_matrix_UB_32      -0.1068772
_diffrn_orient_matrix_UB_13      0.0440533
_diffrn_orient_matrix_UB_23      0.0051608
_diffrn_orient_matrix_UB_33      -0.0081519


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

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1880
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.631
_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  0.574
_exptl_absorpt_correction_T_max  0.933

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Total number of scans:        3                                              #
#                                                                              #
# ....[fast scans included]:                                                   #
#    . Total number of frames :      462                                       #
#    . Total length of scans  :   462.00 (deg.)                                #
#    . Mean rotation speed    :    12.99 sec./deg.                             #
#    . Total exposition time  :      1 h 40 min. [100 min.]                    #
#                                                                              #
#                                                                              #
# ....[fast scans excluded]:                                                   #
#    . Total number of frames :      282                                       #
#    . Total length of scans  :   282.00 (deg.)                                #
#    . Mean rotation speed    :    20.00 sec./deg.                             #
#    . Total exposition time  :      1 h 34 min. [94 min.]                     #
#                                                                              #
#                                                                              #
#    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 Phi     20.0  1.00    34.0   185  185.0    0.1    1.9  212.0  -24.0 150.0 #
#  3 Omega   20.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -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     0.0700
_diffrn_reflns_av_r_equivalents  0.0831
_diffrn_reflns_number            30306
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.124
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             7379
_reflns_number_gt                6085
_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, 2024)'

#------------------------------------------------------------------------------#
#                            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)+(0.0692P)²+62.6148P] 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         7379
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1704
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.462
_refine_diff_density_min         -2.550
_refine_diff_density_rms         0.263

#------------------------------------------------------------------------------#
#               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
C1 C 0.9114(5) 0.6299(12) 0.3886(6) 0.024(2) Uani 1 1 d . . . . .
C2 C 0.8684(4) 0.6782(11) 0.3231(5) 0.020(2) Uani 1 1 d . . . . .
C3 C 0.8847(5) 0.6824(13) 0.2595(6) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.855875 0.714504 0.215747 0.034 Uiso 1 1 calc R U . . .
C4 C 0.9411(6) 0.6413(14) 0.2587(7) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.951442 0.646289 0.214680 0.045 Uiso 1 1 calc R U . . .
C5 C 0.9832(5) 0.5928(15) 0.3213(7) 0.040(3) Uani 1 1 d . . . . .
H5 H 1.022287 0.563063 0.320032 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9693(5) 0.5864(14) 0.3868(7) 0.034(3) Uani 1 1 d . . . . .
H6 H 0.998818 0.552893 0.429812 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7297(4) 0.7664(11) 0.5556(5) 0.020(2) Uani 1 1 d . . . . .
C8 C 0.6888(5) 0.8040(12) 0.4963(5) 0.022(2) Uani 1 1 d . . . . .
C9 C 0.6383(5) 0.8599(11) 0.5979(5) 0.0237(16) Uani 1 1 d . . . . .
C10 C 0.6045(5) 0.8879(11) 0.6347(5) 0.0237(16) Uani 1 1 d . . . . .
C11 C 0.5648(5) 0.9821(12) 0.7422(5) 0.025(2) Uani 1 1 d . . . . .
C12 C 0.5184(4) 1.0105(12) 0.6812(5) 0.023(2) Uani 1 1 d . . . . .
C13 C 0.4879(5) 1.0099(16) 0.8299(6) 0.034(3) Uani 1 1 d . . . . .
H13A H 0.487029 0.922898 0.863559 0.040 Uiso 1 1 calc R U . . .
H13B H 0.474721 1.106450 0.849431 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4432(5) 0.9742(15) 0.7576(6) 0.034(3) Uani 1 1 d . . . . .
H14A H 0.402006 0.988547 0.761501 0.040 Uiso 1 1 calc R U . . .
H14B H 0.447523 0.862422 0.745756 0.040 Uiso 1 1 calc R U . . .
N21 N 0.7870(4) 0.2816(9) 0.7173(5) 0.0245(19) Uani 1 1 d . . . . .
C22 C 0.7643(5) 0.1883(12) 0.7713(6) 0.028(2) Uani 1 1 d . . . . .
H22A H 0.733184 0.113482 0.743842 0.033 Uiso 1 1 calc R U . . .
H22B H 0.798231 0.125640 0.802002 0.033 Uiso 1 1 calc R U . . .
C23 C 0.7378(6) 0.2837(13) 0.8202(6) 0.031(2) Uani 1 1 d . . . . .
H23A H 0.699634 0.333045 0.791377 0.038 Uiso 1 1 calc R U . . .
H23B H 0.766215 0.368301 0.843677 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7260(6) 0.1769(14) 0.8781(7) 0.037(3) Uani 1 1 d . . . . .
H24A H 0.699837 0.088793 0.853952 0.044 Uiso 1 1 calc R U . . .
H24B H 0.764727 0.131973 0.907868 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6961(6) 0.2615(15) 0.9273(7) 0.039(3) Uani 1 1 d . . . . .
H25A H 0.724404 0.337853 0.957146 0.058 Uiso 1 1 calc R U . . .
H25B H 0.684639 0.185063 0.958732 0.058 Uiso 1 1 calc R U . . .
H25C H 0.660075 0.316438 0.897833 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7372(5) 0.3855(12) 0.6704(6) 0.028(2) Uani 1 1 d . . . . .
H26A H 0.725071 0.461472 0.702341 0.033 Uiso 1 1 calc R U . . .
H26B H 0.753902 0.446499 0.637242 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6815(5) 0.3010(13) 0.6258(6) 0.030(2) Uani 1 1 d . . . . .
H27A H 0.663456 0.241421 0.658167 0.036 Uiso 1 1 calc R U . . .
H27B H 0.692615 0.225240 0.593012 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6355(5) 0.4177(13) 0.5811(6) 0.028(2) Uani 1 1 d . . . . .
H28A H 0.623380 0.489483 0.614640 0.034 Uiso 1 1 calc R U . . .
H28B H 0.655100 0.481917 0.551811 0.034 Uiso 1 1 calc R U . . .
C29 C 0.5794(6) 0.3436(15) 0.5310(7) 0.039(3) Uani 1 1 d . . . . .
H29A H 0.590888 0.268454 0.498981 0.058 Uiso 1 1 calc R U . . .
H29B H 0.553777 0.425586 0.501754 0.058 Uiso 1 1 calc R U . . .
H29C H 0.557258 0.288820 0.559704 0.058 Uiso 1 1 calc R U . . .
C30 C 0.8085(5) 0.1643(12) 0.6727(6) 0.030(2) Uani 1 1 d . . . . .
H30A H 0.774214 0.095469 0.647874 0.035 Uiso 1 1 calc R U . . .
H30B H 0.839604 0.097382 0.705748 0.035 Uiso 1 1 calc R U . . .
C31 C 0.8347(6) 0.2328(12) 0.6160(7) 0.032(3) Uani 1 1 d . . . . .
H31A H 0.871487 0.293765 0.640064 0.038 Uiso 1 1 calc R U . . .
H31B H 0.805040 0.304736 0.583857 0.038 Uiso 1 1 calc R U . . .
C32 C 0.8501(7) 0.0997(15) 0.5713(7) 0.043(3) Uani 1 1 d . . . . .
H32A H 0.879243 0.028076 0.604274 0.052 Uiso 1 1 calc R U . . .
H32B H 0.812982 0.038819 0.548326 0.052 Uiso 1 1 calc R U . . .
C33 C 0.8763(6) 0.1560(15) 0.5134(7) 0.042(3) Uani 1 1 d . . . . .
H33A H 0.850562 0.238581 0.484793 0.063 Uiso 1 1 calc R U . . .
H33B H 0.878645 0.067965 0.481602 0.063 Uiso 1 1 calc R U . . .
H33C H 0.916846 0.198045 0.535934 0.063 Uiso 1 1 calc R U . . .
C34 C 0.8370(5) 0.3910(12) 0.7567(6) 0.028(2) Uani 1 1 d . . . . .
H34A H 0.820363 0.468453 0.783858 0.034 Uiso 1 1 calc R U . . .
H34B H 0.850744 0.449644 0.720270 0.034 Uiso 1 1 calc R U . . .
C35 C 0.8916(6) 0.3128(12) 0.8094(6) 0.033(3) Uani 1 1 d . . . . .
H35A H 0.878453 0.250269 0.845165 0.040 Uiso 1 1 calc R U . . .
H35B H 0.910583 0.240372 0.782486 0.040 Uiso 1 1 calc R U . . .
C36 C 0.9373(6) 0.4345(14) 0.8486(7) 0.037(3) Uani 1 1 d . . . . .
H36A H 0.917420 0.511073 0.872595 0.045 Uiso 1 1 calc R U . . .
H36B H 0.952256 0.492263 0.812944 0.045 Uiso 1 1 calc R U . . .
C37 C 0.9904(5) 0.3607(16) 0.9051(7) 0.041(3) Uani 1 1 d . . . . .
H37A H 0.975752 0.301702 0.940069 0.061 Uiso 1 1 calc R U . . .
H37B H 1.018043 0.443363 0.930436 0.061 Uiso 1 1 calc R U . . .
H37C H 1.011653 0.289269 0.881248 0.061 Uiso 1 1 calc R U . . .
Au1 Au 0.79754(2) 0.70723(4) 0.44171(2) 0.01944(14) Uani 1 1 d . . . . .
S1 S 0.89540(12) 0.6197(4) 0.47098(14) 0.0312(6) Uani 1 1 d . . . . .
S2 S 0.79577(12) 0.7323(3) 0.32292(13) 0.0222(5) Uani 1 1 d . . . . .
S3 S 0.80021(11) 0.6859(3) 0.56218(13) 0.0222(5) Uani 1 1 d . . . . .
S4 S 0.69738(12) 0.7879(3) 0.40852(13) 0.0247(5) Uani 1 1 d . . . . .
S5 S 0.71341(12) 0.7966(3) 0.63816(13) 0.0228(5) Uani 1 1 d . . . . .
S6 S 0.61818(12) 0.8700(3) 0.50123(13) 0.0286(6) Uani 1 1 d . . . . .
S7 S 0.62574(12) 0.8735(3) 0.73135(13) 0.0246(5) Uani 1 1 d . . . . .
S8 S 0.52557(12) 0.9400(3) 0.59875(13) 0.0269(6) Uani 1 1 d . . . . .
S9 S 0.56561(13) 1.0374(4) 0.82860(14) 0.0328(6) Uani 1 1 d . . . . .
S10 S 0.45139(13) 1.0945(4) 0.68377(15) 0.0336(6) 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
C1 C6 1.406(15) . ?
C1 C2 1.419(14) . ?
C1 S1 1.741(11) . ?
C2 C3 1.389(15) . ?
C2 S2 1.748(10) . ?
C3 C4 1.361(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(17) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.292(14) . ?
C7 S3 1.745(10) . ?
C7 S5 1.764(10) . ?
C8 S6 1.763(10) . ?
C8 S4 1.771(10) . ?
C9 C10 1.229(16) . ?
C9 S5 1.770(11) . ?
C9 S6 1.788(9) . ?
C10 S7 1.789(9) . ?
C10 S8 1.811(11) . ?
C11 C12 1.362(15) . ?
C11 S9 1.728(10) . ?
C11 S7 1.755(11) . ?
C12 S10 1.727(10) . ?
C12 S8 1.756(10) . ?
C13 C14 1.502(15) . ?
C13 S9 1.828(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 S10 1.811(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N21 C30 1.499(14) . ?
N21 C34 1.506(13) . ?
N21 C26 1.523(13) . ?
N21 C22 1.524(13) . ?
C22 C23 1.509(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.515(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.507(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.525(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.510(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.517(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.530(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.504(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.523(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.515(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.518(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Au1 S2 2.293(2) . ?
Au1 S1 2.297(3) . ?
Au1 S3 2.317(2) . ?
Au1 S4 2.325(3) . ?

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
C6 C1 C2 118.6(10) . . ?
C6 C1 S1 118.3(9) . . ?
C2 C1 S1 123.0(8) . . ?
C3 C2 C1 119.4(10) . . ?
C3 C2 S2 120.5(8) . . ?
C1 C2 S2 120.0(8) . . ?
C4 C3 C2 121.4(11) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.1(11) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.0(11) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.4(11) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C8 C7 S3 126.0(8) . . ?
C8 C7 S5 117.9(8) . . ?
S3 C7 S5 116.1(5) . . ?
C7 C8 S6 118.7(8) . . ?
C7 C8 S4 124.7(8) . . ?
S6 C8 S4 116.6(6) . . ?
C10 C9 S5 121.4(8) . . ?
C10 C9 S6 125.6(8) . . ?
S5 C9 S6 113.0(6) . . ?
C9 C10 S7 124.4(8) . . ?
C9 C10 S8 125.0(8) . . ?
S7 C10 S8 110.6(6) . . ?
C12 C11 S9 124.5(8) . . ?
C12 C11 S7 116.6(7) . . ?
S9 C11 S7 118.8(6) . . ?
C11 C12 S10 122.4(8) . . ?
C11 C12 S8 117.5(8) . . ?
S10 C12 S8 119.8(6) . . ?
C14 C13 S9 115.2(8) . . ?
C14 C13 H13A 108.5 . . ?
S9 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
S9 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 S10 114.4(8) . . ?
C13 C14 H14A 108.7 . . ?
S10 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
S10 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C30 N21 C34 111.3(9) . . ?
C30 N21 C26 111.6(9) . . ?
C34 N21 C26 106.1(7) . . ?
C30 N21 C22 106.8(7) . . ?
C34 N21 C22 110.4(8) . . ?
C26 N21 C22 110.7(8) . . ?
C23 C22 N21 115.9(8) . . ?
C23 C22 H22A 108.3 . . ?
N21 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
N21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C24 109.5(9) . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 113.1(10) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N21 115.8(8) . . ?
C27 C26 H26A 108.3 . . ?
N21 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
N21 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 C28 110.6(9) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 114.6(10) . . ?
C29 C28 H28A 108.6 . . ?
C27 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C27 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N21 C30 C31 115.6(8) . . ?
N21 C30 H30A 108.4 . . ?
C31 C30 H30A 108.4 . . ?
N21 C30 H30B 108.4 . . ?
C31 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 C32 109.5(9) . . ?
C30 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 113.5(10) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N21 C34 C35 115.6(8) . . ?
N21 C34 H34A 108.4 . . ?
C35 C34 H34A 108.4 . . ?
N21 C34 H34B 108.4 . . ?
C35 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
C36 C35 C34 110.9(9) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 112.1(10) . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S2 Au1 S1 89.93(9) . . ?
S2 Au1 S3 179.02(9) . . ?
S1 Au1 S3 89.89(9) . . ?
S2 Au1 S4 88.71(9) . . ?
S1 Au1 S4 177.67(10) . . ?
S3 Au1 S4 91.50(9) . . ?
C1 S1 Au1 102.9(4) . . ?
C2 S2 Au1 104.1(3) . . ?
C7 S3 Au1 98.7(3) . . ?
C8 S4 Au1 98.4(3) . . ?
C7 S5 C9 95.4(5) . . ?
C8 S6 C9 94.8(5) . . ?
C11 S7 C10 96.1(5) . . ?
C12 S8 C10 95.4(5) . . ?
C11 S9 C13 104.5(5) . . ?
C12 S10 C14 95.4(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
C6 C1 C2 C3 -0.5(15) . . . . ?
S1 C1 C2 C3 -179.7(8) . . . . ?
C6 C1 C2 S2 179.7(8) . . . . ?
S1 C1 C2 S2 0.5(12) . . . . ?
C1 C2 C3 C4 -0.1(16) . . . . ?
S2 C2 C3 C4 179.7(9) . . . . ?
C2 C3 C4 C5 0.8(18) . . . . ?
C3 C4 C5 C6 -0.8(19) . . . . ?
C4 C5 C6 C1 0.2(18) . . . . ?
C2 C1 C6 C5 0.4(16) . . . . ?
S1 C1 C6 C5 179.7(9) . . . . ?
S3 C7 C8 S6 175.2(6) . . . . ?
S5 C7 C8 S6 -4.2(12) . . . . ?
S3 C7 C8 S4 -2.5(14) . . . . ?
S5 C7 C8 S4 178.1(6) . . . . ?
S5 C9 C10 S7 1.4(13) . . . . ?
S6 C9 C10 S7 178.9(5) . . . . ?
S5 C9 C10 S8 -175.5(5) . . . . ?
S6 C9 C10 S8 2.0(14) . . . . ?
S9 C11 C12 S10 -4.8(14) . . . . ?
S7 C11 C12 S10 172.0(6) . . . . ?
S9 C11 C12 S8 -178.3(6) . . . . ?
S7 C11 C12 S8 -1.5(12) . . . . ?
S9 C13 C14 S10 -44.0(12) . . . . ?
C30 N21 C22 C23 -177.5(10) . . . . ?
C34 N21 C22 C23 61.3(12) . . . . ?
C26 N21 C22 C23 -55.9(12) . . . . ?
N21 C22 C23 C24 -171.6(10) . . . . ?
C22 C23 C24 C25 -176.8(11) . . . . ?
C30 N21 C26 C27 58.9(12) . . . . ?
C34 N21 C26 C27 -179.6(9) . . . . ?
C22 N21 C26 C27 -59.9(12) . . . . ?
N21 C26 C27 C28 -179.6(9) . . . . ?
C26 C27 C28 C29 176.5(10) . . . . ?
C34 N21 C30 C31 -58.0(13) . . . . ?
C26 N21 C30 C31 60.3(13) . . . . ?
C22 N21 C30 C31 -178.6(10) . . . . ?
N21 C30 C31 C32 -175.8(10) . . . . ?
C30 C31 C32 C33 179.9(11) . . . . ?
C30 N21 C34 C35 -60.3(12) . . . . ?
C26 N21 C34 C35 178.1(9) . . . . ?
C22 N21 C34 C35 58.2(12) . . . . ?
N21 C34 C35 C36 -176.9(9) . . . . ?
C34 C35 C36 C37 176.3(10) . . . . ?
C6 C1 S1 Au1 178.9(8) . . . . ?
C2 C1 S1 Au1 -1.9(9) . . . . ?
C3 C2 S2 Au1 -178.6(7) . . . . ?
C1 C2 S2 Au1 1.2(8) . . . . ?
C8 C7 S3 Au1 7.4(10) . . . . ?
S5 C7 S3 Au1 -173.1(4) . . . . ?
C7 C8 S4 Au1 -4.1(10) . . . . ?
S6 C8 S4 Au1 178.2(5) . . . . ?
C8 C7 S5 C9 4.1(9) . . . . ?
S3 C7 S5 C9 -175.5(6) . . . . ?
C10 C9 S5 C7 175.4(9) . . . . ?
S6 C9 S5 C7 -2.5(6) . . . . ?
C7 C8 S6 C9 2.0(9) . . . . ?
S4 C8 S6 C9 179.9(6) . . . . ?
C10 C9 S6 C8 -176.9(10) . . . . ?
S5 C9 S6 C8 0.8(6) . . . . ?
C12 C11 S7 C10 12.9(9) . . . . ?
S9 C11 S7 C10 -170.1(6) . . . . ?
C9 C10 S7 C11 163.8(9) . . . . ?
S8 C10 S7 C11 -18.9(6) . . . . ?
C11 C12 S8 C10 -10.5(9) . . . . ?
S10 C12 S8 C10 175.7(7) . . . . ?
C9 C10 S8 C12 -164.6(10) . . . . ?
S7 C10 S8 C12 18.2(6) . . . . ?
C12 C11 S9 C13 36.9(11) . . . . ?
S7 C11 S9 C13 -139.9(7) . . . . ?
C14 C13 S9 C11 -9.0(11) . . . . ?
C11 C12 S10 C14 -45.2(10) . . . . ?
S8 C12 S10 C14 128.2(7) . . . . ?
C13 C14 S10 C12 70.2(9) . . . . ?

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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HK386                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_chemical_name_common            '[n-Bu4N][Au(EDT-TTFS2)(bdt)]'
_chemical_melting_point          403
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 / Et2O'
####################################################################### 
# 
# 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_HK432
_database_code_depnum_ccdc_archive 'CCDC 2474554'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University Rennes
France
;
_audit_update_record             
;
2025-07-21 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 07 fevrier 2025                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H10 Au S10, C16 H36 N'
_chemical_formula_sum            'C30 H46 Au N S10'
_chemical_formula_weight         938.24
_chemical_compound_source        'synthesis as described'

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.911(9)
_cell_length_b                   16.520(4)
_cell_length_c                   12.564(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.429(5)
_cell_angle_gamma                90
_cell_volume                     7579(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6286
_cell_measurement_theta_min      2.1897
_cell_measurement_theta_max      26.7647
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0125210
_diffrn_orient_matrix_UB_21      -0.0244593
_diffrn_orient_matrix_UB_31      0.0004573
_diffrn_orient_matrix_UB_12      0.0370377
_diffrn_orient_matrix_UB_22      0.0181300
_diffrn_orient_matrix_UB_32      -0.0443934
_diffrn_orient_matrix_UB_13      0.0569139
_diffrn_orient_matrix_UB_23      0.0169846
_diffrn_orient_matrix_UB_33      0.0544200


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

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3776
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.456
_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  0.543
_exptl_absorpt_correction_T_max  0.915

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4server 2021.10-0 #
# Total number of scans:        2                                              #
#                                                                              #
# ....[fast scans included]:                                                   #
#    . Total number of frames :      411                                       #
#    . Total length of scans  :   411.00 (deg.)                                #
#    . Mean rotation speed    :    36.35 sec./deg.                             #
#    . Total exposition time  :      4 h  9 min. [249 min.]                    #
#                                                                              #
#                                                                              #
# ....[fast scans excluded]:                                                   #
#    . Total number of frames :      231                                       #
#    . Total length of scans  :   231.00 (deg.)                                #
#    . Mean rotation speed    :    60.00 sec./deg.                             #
#    . Total exposition time  :      3 h 51 min. [231 min.]                    #
#                                                                              #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     6.0  1.00    43.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Phi     60.0  1.00    34.0   231  231.0    0.1    1.9  272.5  -24.0 150.0 #
#                                                                              #
#..............................................................................#

_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     0.1109
_diffrn_reflns_av_r_equivalents  0.1026
_diffrn_reflns_number            30389
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_reflns_number_total             8881
_reflns_number_gt                5501
_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, 2024)'

#------------------------------------------------------------------------------#
#                            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)+(0.0006P)²+494.2591P] 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         8881
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.1858
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         5.066
_refine_diff_density_min         -4.223
_refine_diff_density_rms         0.735

#------------------------------------------------------------------------------#
#               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 0.79455(2) 0.54734(3) 0.78955(4) 0.02658(15) Uani 1 1 d . . . . .
S1 S 0.82722(9) 0.5451(2) 0.9619(2) 0.0286(7) Uani 1 1 d . . . . .
S2 S 0.84868(10) 0.5605(2) 0.7203(3) 0.0348(8) Uani 1 1 d . . . . .
S3 S 0.73996(10) 0.5307(2) 0.8602(2) 0.0293(8) Uani 1 1 d . . . . .
S4 S 0.76268(9) 0.5505(2) 0.6155(2) 0.0254(7) Uani 1 1 d . . . . .
S5 S 0.66317(10) 0.4994(2) 0.7500(2) 0.0290(7) Uani 1 1 d . . . . .
S6 S 0.68327(10) 0.5171(2) 0.5326(2) 0.0276(7) Uani 1 1 d . . . . .
S7 S 0.57823(10) 0.5443(2) 0.6554(3) 0.0339(8) Uani 1 1 d . . . . .
S8 S 0.59812(9) 0.5560(3) 0.4388(2) 0.0352(8) Uani 1 1 d . . . . .
S9 S 0.51411(12) 0.6582(3) 0.6091(4) 0.0530(11) Uani 1 1 d . . . . .
S10A S 0.5357(3) 0.6847(7) 0.3663(10) 0.050(2) Uani 0.5 1 d . . P A 1
C14A C 0.5625(5) 0.6797(12) 0.2625(13) 0.055(5) Uani 0.5 1 d . . P A 1
H14A H 0.552440 0.716340 0.204259 0.082 Uiso 0.5 1 calc R U P A 1
H14B H 0.587698 0.695798 0.290120 0.082 Uiso 0.5 1 calc R U P A 1
H14C H 0.562411 0.624178 0.235008 0.082 Uiso 0.5 1 calc R U P A 1
S10B S 0.5310(3) 0.6414(7) 0.3528(10) 0.050(2) Uani 0.5 1 d . . P A 2
C14B C 0.5625(5) 0.6797(12) 0.2625(13) 0.055(5) Uani 0.5 1 d . . P A 2
H14D H 0.548311 0.698209 0.194844 0.082 Uiso 0.5 1 calc R U P A 2
H14E H 0.576803 0.724961 0.297286 0.082 Uiso 0.5 1 calc R U P A 2
H14F H 0.579131 0.636231 0.247625 0.082 Uiso 0.5 1 calc R U P A 2
C1 C 0.8723(2) 0.5657(5) 0.9394(7) 0.035(3) Uani 1 1 d G . . . .
C2 C 0.8812(2) 0.5760(5) 0.8365(6) 0.040(4) Uani 1 1 d G . . . .
C3 C 0.9168(3) 0.5955(5) 0.8228(7) 0.044(4) Uani 1 1 d G . . . .
H3 H 0.922903 0.602496 0.752502 0.053 Uiso 1 1 calc R U . . .
C4 C 0.9436(2) 0.6048(6) 0.9121(9) 0.063(5) Uani 1 1 d G . . . .
H4 H 0.967961 0.618127 0.902743 0.075 Uiso 1 1 calc R U . . .
C5 C 0.9347(2) 0.5945(6) 1.0150(7) 0.057(5) Uani 1 1 d G . . . .
H5 H 0.952989 0.600880 1.075961 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8990(3) 0.5750(5) 1.0286(6) 0.045(4) Uani 1 1 d G . . . .
H6 H 0.892959 0.568003 1.098938 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7096(4) 0.5229(7) 0.7340(9) 0.0273(15) Uani 1 1 d . . . . .
C8 C 0.7176(4) 0.5318(7) 0.6456(9) 0.0273(15) Uani 1 1 d . . . . .
C9 C 0.6479(4) 0.5209(7) 0.6151(10) 0.0273(15) Uani 1 1 d . . . . .
C10 C 0.6131(4) 0.5358(7) 0.5745(9) 0.0273(15) Uani 1 1 d . . . . .
C11 C 0.5504(4) 0.6070(10) 0.5645(11) 0.037(3) Uani 1 1 d . . . . .
C12 C 0.5596(4) 0.6124(11) 0.4640(11) 0.043(4) Uani 1 1 d . . . . .
C13 C 0.4798(5) 0.5814(13) 0.5956(16) 0.070(6) Uani 1 1 d . . . . .
H13A H 0.457432 0.602726 0.618591 0.105 Uiso 1 1 calc R U . . .
H13B H 0.474597 0.564288 0.520240 0.105 Uiso 1 1 calc R U . . .
H13C H 0.488577 0.534882 0.640620 0.105 Uiso 1 1 calc R U . . .
N21 N 0.3378(3) 0.7789(6) 0.8099(8) 0.024(2) Uani 1 1 d . . . . .
C22 C 0.3059(4) 0.8228(8) 0.7466(11) 0.0347(17) Uani 1 1 d . . . . .
H22A H 0.297278 0.864265 0.793910 0.042 Uiso 1 1 calc R U . . .
H22B H 0.314823 0.851545 0.686408 0.042 Uiso 1 1 calc R U . . .
C23 C 0.2738(4) 0.7719(8) 0.7011(11) 0.0347(17) Uani 1 1 d . . . . .
H23A H 0.265431 0.739995 0.759705 0.042 Uiso 1 1 calc R U . . .
H23B H 0.281375 0.733419 0.648157 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2417(4) 0.8242(8) 0.6458(11) 0.0347(17) Uani 1 1 d . . . . .
H24A H 0.233403 0.861279 0.699289 0.042 Uiso 1 1 calc R U . . .
H24B H 0.250186 0.857546 0.588818 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2100(4) 0.7722(8) 0.5968(11) 0.0347(17) Uani 1 1 d . . . . .
H25A H 0.190101 0.806873 0.562419 0.052 Uiso 1 1 calc R U . . .
H25B H 0.218023 0.736145 0.542956 0.052 Uiso 1 1 calc R U . . .
H25C H 0.201256 0.739874 0.653319 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3523(4) 0.7147(8) 0.7406(11) 0.0369(17) Uani 1 1 d . . . . .
H26A H 0.371313 0.683147 0.786853 0.044 Uiso 1 1 calc R U . . .
H26B H 0.332026 0.677059 0.715143 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3686(4) 0.7437(8) 0.6434(11) 0.0369(17) Uani 1 1 d . . . . .
H27A H 0.390680 0.776778 0.667236 0.044 Uiso 1 1 calc R U . . .
H27B H 0.350619 0.777905 0.597647 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3788(4) 0.6713(8) 0.5791(11) 0.0369(17) Uani 1 1 d . . . . .
H28A H 0.396700 0.637316 0.625701 0.044 Uiso 1 1 calc R U . . .
H28B H 0.356681 0.638216 0.556596 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3953(4) 0.6960(9) 0.4798(11) 0.0369(17) Uani 1 1 d . . . . .
H29A H 0.401371 0.647412 0.441253 0.055 Uiso 1 1 calc R U . . .
H29B H 0.377524 0.728683 0.432448 0.055 Uiso 1 1 calc R U . . .
H29C H 0.417551 0.727783 0.501567 0.055 Uiso 1 1 calc R U . . .
C30 C 0.3258(4) 0.7350(8) 0.9043(11) 0.0370(18) Uani 1 1 d . . . . .
H30A H 0.347403 0.708231 0.945421 0.044 Uiso 1 1 calc R U . . .
H30B H 0.308241 0.692059 0.876189 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3078(4) 0.7882(8) 0.9817(11) 0.0370(18) Uani 1 1 d . . . . .
H31A H 0.324233 0.833802 1.007081 0.044 Uiso 1 1 calc R U . . .
H31B H 0.284575 0.810936 0.943983 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3001(4) 0.7373(8) 1.0779(11) 0.0370(18) Uani 1 1 d . . . . .
H32A H 0.283594 0.768012 1.118409 0.044 Uiso 1 1 calc R U . . .
H32B H 0.287265 0.687163 1.050835 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3343(4) 0.7148(8) 1.1535(11) 0.0370(18) Uani 1 1 d . . . . .
H33A H 0.327594 0.682394 1.213025 0.056 Uiso 1 1 calc R U . . .
H33B H 0.350587 0.683154 1.114493 0.056 Uiso 1 1 calc R U . . .
H33C H 0.346913 0.764071 1.182123 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3674(5) 0.8432(11) 0.8453(16) 0.059(2) Uani 1 1 d . . . . .
H34A H 0.375049 0.867994 0.780434 0.070 Uiso 1 1 calc R U . . .
H34B H 0.356600 0.886388 0.885327 0.070 Uiso 1 1 calc R U . . .
C35 C 0.4014(5) 0.8093(11) 0.9164(15) 0.059(2) Uani 1 1 d . . . . .
H35A H 0.394745 0.792597 0.986722 0.070 Uiso 1 1 calc R U . . .
H35B H 0.410279 0.760932 0.881631 0.070 Uiso 1 1 calc R U . . .
C36 C 0.4315(5) 0.8722(11) 0.9340(15) 0.059(2) Uani 1 1 d . . . . .
H36A H 0.449842 0.855188 0.995583 0.070 Uiso 1 1 calc R U . . .
H36B H 0.420931 0.924242 0.953381 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4515(5) 0.8858(11) 0.8337(15) 0.059(2) Uani 1 1 d . . . . .
H37A H 0.470569 0.927009 0.850535 0.088 Uiso 1 1 calc R U . . .
H37B H 0.462650 0.834924 0.814964 0.088 Uiso 1 1 calc R U . . .
H37C H 0.433707 0.904053 0.772716 0.088 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 2.303(4) . ?
Au1 S1 2.320(3) . ?
Au1 S4 2.326(3) . ?
Au1 S3 2.334(3) . ?
S1 C1 1.761(8) . ?
S2 C2 1.767(8) . ?
S3 C7 1.807(13) . ?
S4 C8 1.788(14) . ?
S5 C9 1.743(13) . ?
S5 C7 1.796(14) . ?
S6 C8 1.774(13) . ?
S6 C9 1.784(14) . ?
S7 C11 1.757(16) . ?
S7 C10 1.759(14) . ?
S8 C10 1.746(12) . ?
S8 C12 1.767(16) . ?
S9 C11 1.745(14) . ?
S9 C13 1.783(19) . ?
S10A C14A 1.75(2) . ?
S10A C12 1.84(2) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
S10B C12 1.693(19) . ?
S10B C14B 1.85(2) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.199(17) . ?
C9 C10 1.332(19) . ?
C11 C12 1.358(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N21 C22 1.507(17) . ?
N21 C30 1.511(16) . ?
N21 C26 1.519(16) . ?
N21 C34 1.54(2) . ?
C22 C23 1.50(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.548(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.51(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.515(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.522(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.521(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.532(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.532(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.51(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.53(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.52(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.57(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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 89.60(12) . . ?
S2 Au1 S4 89.43(12) . . ?
S1 Au1 S4 179.00(13) . . ?
S2 Au1 S3 178.61(13) . . ?
S1 Au1 S3 90.16(11) . . ?
S4 Au1 S3 90.81(11) . . ?
C1 S1 Au1 102.7(3) . . ?
C2 S2 Au1 102.9(3) . . ?
C7 S3 Au1 97.7(5) . . ?
C8 S4 Au1 99.0(4) . . ?
C9 S5 C7 91.5(6) . . ?
C8 S6 C9 91.6(6) . . ?
C11 S7 C10 94.5(6) . . ?
C10 S8 C12 94.2(7) . . ?
C11 S9 C13 101.1(8) . . ?
C14A S10A C12 101.5(9) . . ?
S10A C14A H14A 109.5 . . ?
S10A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
S10A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12 S10B C14B 103.3(10) . . ?
S10B C14B H14D 109.5 . . ?
S10B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
S10B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 S1 122.1(5) . . ?
C6 C1 S1 117.9(5) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 S2 118.2(5) . . ?
C1 C2 S2 121.8(5) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 S5 119.9(11) . . ?
C8 C7 S3 126.8(12) . . ?
S5 C7 S3 113.3(7) . . ?
C7 C8 S6 118.8(12) . . ?
C7 C8 S4 125.4(12) . . ?
S6 C8 S4 115.6(7) . . ?
C10 C9 S5 124.5(10) . . ?
C10 C9 S6 122.0(10) . . ?
S5 C9 S6 113.4(8) . . ?
C9 C10 S8 124.0(10) . . ?
C9 C10 S7 122.6(10) . . ?
S8 C10 S7 113.3(8) . . ?
C12 C11 S9 125.1(13) . . ?
C12 C11 S7 116.2(12) . . ?
S9 C11 S7 118.7(8) . . ?
C11 C12 S10B 125.2(13) . . ?
C11 C12 S8 116.7(12) . . ?
S10B C12 S8 115.0(9) . . ?
C11 C12 S10A 120.2(13) . . ?
S8 C12 S10A 122.7(9) . . ?
S9 C13 H13A 109.5 . . ?
S9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 N21 C30 110.3(11) . . ?
C22 N21 C26 110.4(10) . . ?
C30 N21 C26 106.5(9) . . ?
C22 N21 C34 106.7(10) . . ?
C30 N21 C34 112.4(11) . . ?
C26 N21 C34 110.6(12) . . ?
C23 C22 N21 116.5(11) . . ?
C23 C22 H22A 108.2 . . ?
N21 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
N21 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C22 C23 C24 111.7(11) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 111.2(11) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N21 117.1(11) . . ?
C27 C26 H26A 108.0 . . ?
N21 C26 H26A 108.0 . . ?
C27 C26 H26B 108.0 . . ?
N21 C26 H26B 108.0 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 C28 109.8(11) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C27 112.7(12) . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N21 C30 C31 115.3(10) . . ?
N21 C30 H30A 108.4 . . ?
C31 C30 H30A 108.4 . . ?
N21 C30 H30B 108.4 . . ?
C31 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 C30 109.4(11) . . ?
C32 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 113.5(13) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N21 113.6(14) . . ?
C35 C34 H34A 108.8 . . ?
N21 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
N21 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 110.8(15) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 113.8(15) . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 -2.2(5) . . . . ?
Au1 S1 C1 C6 175.2(4) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
S1 C1 C2 C3 177.3(7) . . . . ?
C6 C1 C2 S2 177.1(6) . . . . ?
S1 C1 C2 S2 -5.5(6) . . . . ?
Au1 S2 C2 C3 -172.9(4) . . . . ?
Au1 S2 C2 C1 10.0(5) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
S2 C2 C3 C4 -177.2(6) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
S1 C1 C6 C5 -177.5(7) . . . . ?
C9 S5 C7 C8 -11.4(12) . . . . ?
C9 S5 C7 S3 168.6(7) . . . . ?
Au1 S3 C7 C8 -5.6(13) . . . . ?
Au1 S3 C7 S5 174.4(5) . . . . ?
S5 C7 C8 S6 -2.6(16) . . . . ?
S3 C7 C8 S6 177.4(7) . . . . ?
S5 C7 C8 S4 -176.8(6) . . . . ?
S3 C7 C8 S4 3.2(19) . . . . ?
C9 S6 C8 C7 14.7(12) . . . . ?
C9 S6 C8 S4 -170.4(7) . . . . ?
Au1 S4 C8 C7 1.3(13) . . . . ?
Au1 S4 C8 S6 -173.1(6) . . . . ?
C7 S5 C9 C10 -161.9(11) . . . . ?
C7 S5 C9 S6 20.5(7) . . . . ?
C8 S6 C9 C10 160.7(11) . . . . ?
C8 S6 C9 S5 -21.6(7) . . . . ?
S5 C9 C10 S8 -179.2(7) . . . . ?
S6 C9 C10 S8 -1.8(16) . . . . ?
S5 C9 C10 S7 5.6(16) . . . . ?
S6 C9 C10 S7 -177.0(6) . . . . ?
C12 S8 C10 C9 -154.0(12) . . . . ?
C12 S8 C10 S7 21.7(8) . . . . ?
C11 S7 C10 C9 153.8(11) . . . . ?
C11 S7 C10 S8 -21.8(8) . . . . ?
C13 S9 C11 C12 98.4(16) . . . . ?
C13 S9 C11 S7 -82.6(11) . . . . ?
C10 S7 C11 C12 13.2(14) . . . . ?
C10 S7 C11 S9 -165.8(9) . . . . ?
S9 C11 C12 S10B -22(2) . . . . ?
S7 C11 C12 S10B 158.8(11) . . . . ?
S9 C11 C12 S8 178.8(9) . . . . ?
S7 C11 C12 S8 -0.1(18) . . . . ?
S9 C11 C12 S10A 6(2) . . . . ?
S7 C11 C12 S10A -173.2(9) . . . . ?
C14B S10B C12 C11 155.6(16) . . . . ?
C14B S10B C12 S8 -45.2(13) . . . . ?
C10 S8 C12 C11 -13.1(14) . . . . ?
C10 S8 C12 S10B -174.2(10) . . . . ?
C10 S8 C12 S10A 159.7(11) . . . . ?
C14A S10A C12 C11 170.4(14) . . . . ?
C14A S10A C12 S8 -2.3(14) . . . . ?
C30 N21 C22 C23 -59.0(14) . . . . ?
C26 N21 C22 C23 58.4(15) . . . . ?
C34 N21 C22 C23 178.6(13) . . . . ?
N21 C22 C23 C24 175.5(11) . . . . ?
C22 C23 C24 C25 178.0(11) . . . . ?
C22 N21 C26 C27 64.2(16) . . . . ?
C30 N21 C26 C27 -176.1(13) . . . . ?
C34 N21 C26 C27 -53.7(17) . . . . ?
N21 C26 C27 C28 -175.5(13) . . . . ?
C26 C27 C28 C29 179.8(13) . . . . ?
C22 N21 C30 C31 -56.5(16) . . . . ?
C26 N21 C30 C31 -176.3(13) . . . . ?
C34 N21 C30 C31 62.4(17) . . . . ?
N21 C30 C31 C32 -175.1(13) . . . . ?
C30 C31 C32 C33 71.5(16) . . . . ?
C22 N21 C34 C35 176.9(14) . . . . ?
C30 N21 C34 C35 55.9(18) . . . . ?
C26 N21 C34 C35 -63.0(18) . . . . ?
N21 C34 C35 C36 171.3(14) . . . . ?
C34 C35 C36 C37 -75(2) . . . . ?

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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HK432                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_chemical_name_common            '[Bu4N][Au(BMT-TTFS2)(bdt)]'
_chemical_melting_point          386
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 / Et2O'
####################################################################### 
# 
# 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_HK225
_database_code_depnum_ccdc_archive 'CCDC 2474552'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University Rennes
France
;
_audit_update_record             
;
2025-07-21 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 10 mai 2023                                              #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H8 Au N2 S10, C16 H36 N'
_chemical_formula_sum            'C28 H44 Au N3 S10'
_chemical_formula_weight         940.23
_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                   10.4576(11)
_cell_length_b                   12.8379(13)
_cell_length_c                   14.4741(14)
_cell_angle_alpha                86.550(4)
_cell_angle_beta                 78.376(4)
_cell_angle_gamma                73.963(4)
_cell_volume                     1829.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.7337
_cell_measurement_theta_max      27.4788
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0120781
_diffrn_orient_matrix_UB_21      0.0989373
_diffrn_orient_matrix_UB_31      -0.0186244
_diffrn_orient_matrix_UB_12      0.0697139
_diffrn_orient_matrix_UB_22      -0.0247129
_diffrn_orient_matrix_UB_32      0.0331398
_diffrn_orient_matrix_UB_13      0.0191304
_diffrn_orient_matrix_UB_23      -0.0279161
_diffrn_orient_matrix_UB_33      -0.0618877


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

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             944
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.617
_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  0.474
_exptl_absorpt_correction_T_max  0.794

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Number of scans            :        6                                        #
# Total length of scans  [*] :   388.00 (deg.)                                 #
# Total exposition time  [*] :           51 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    8.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  4 Omega    8.0  1.00    34.0    97   97.0    0.1   99.7    0.0  -44.5 150.0 #
#  5 Omega    8.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#  6 Omega    8.0  1.00    34.0    97   97.0    0.1    2.7  288.0  -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     0.0328
_diffrn_reflns_av_r_equivalents  0.0331
_diffrn_reflns_number            28355
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             8374
_reflns_number_gt                7745
_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, 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)+(0.0255P)²+3.2213P] 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         8374
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.092

#------------------------------------------------------------------------------#
#               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 0.67771(2) 0.51584(2) 0.21940(2) 0.02272(4) Uani 1 1 d . . . . .
S1 S 0.66455(8) 0.68867(6) 0.15886(6) 0.02866(16) Uani 1 1 d . . . . .
S2 S 0.78049(7) 0.55098(6) 0.33678(5) 0.02579(15) Uani 1 1 d . . . . .
S3 S 0.56180(8) 0.48618(6) 0.10746(5) 0.02610(15) Uani 1 1 d . . . . .
S4 S 0.70700(9) 0.33834(7) 0.27339(6) 0.03224(17) Uani 1 1 d . . . . .
S5 S 0.52407(8) 0.27830(6) 0.04516(5) 0.02666(15) Uani 1 1 d . . . . .
S6 S 0.65494(8) 0.14645(6) 0.19137(6) 0.02877(16) Uani 1 1 d . . . . .
S7 S 0.33458(8) 0.11721(6) 0.04733(5) 0.02855(16) Uani 1 1 d . . . . .
S8 S 0.46022(8) -0.01762(6) 0.19432(6) 0.02902(16) Uani 1 1 d . . . . .
S9 S 0.09170(10) 0.02636(8) 0.08509(7) 0.0417(2) Uani 1 1 d . . . . .
S10 S 0.23085(9) -0.11766(7) 0.25860(6) 0.03313(17) Uani 1 1 d . . . . .
C1 C 0.7646(3) 0.7335(3) 0.2224(2) 0.0249(6) Uani 1 1 d . . . . .
N2 N 0.7898(3) 0.8283(2) 0.1950(2) 0.0321(6) Uani 1 1 d . . . . .
C3 C 0.8679(3) 0.8613(3) 0.2440(3) 0.0366(8) Uani 1 1 d . . . . .
H3 H 0.888675 0.928284 0.227433 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9187(3) 0.8021(3) 0.3169(3) 0.0365(8) Uani 1 1 d . . . . .
H4 H 0.973600 0.829688 0.348604 0.044 Uiso 1 1 calc R U . . .
N5 N 0.8944(3) 0.7074(2) 0.34521(19) 0.0310(6) Uani 1 1 d . . . . .
C6 C 0.8168(3) 0.6733(3) 0.2982(2) 0.0247(6) Uani 1 1 d . . . . .
C7 C 0.5829(3) 0.3471(2) 0.1231(2) 0.0247(6) Uani 1 1 d . . . . .
C8 C 0.6419(3) 0.2868(3) 0.1898(2) 0.0259(6) Uani 1 1 d . . . . .
C9 C 0.5347(3) 0.1629(2) 0.1185(2) 0.0255(6) Uani 1 1 d . . . . .
C10 C 0.4546(3) 0.0966(2) 0.1210(2) 0.0247(6) Uani 1 1 d . . . . .
C11 C 0.2423(3) 0.0338(3) 0.1149(2) 0.0285(6) Uani 1 1 d . . . . .
C12 C 0.3002(3) -0.0275(3) 0.1822(2) 0.0282(6) Uani 1 1 d . . . . .
C13 C 0.0181(4) 0.1633(3) 0.0500(3) 0.0417(8) Uani 1 1 d . . . . .
H13A H 0.006852 0.212733 0.101834 0.063 Uiso 1 1 calc R U . . .
H13B H -0.070542 0.168712 0.034502 0.063 Uiso 1 1 calc R U . . .
H13C H 0.077919 0.182966 -0.005498 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2613(4) -0.2326(3) 0.1847(3) 0.0424(9) Uani 1 1 d . . . . .
H14A H 0.221080 -0.209539 0.128725 0.064 Uiso 1 1 calc R U . . .
H14B H 0.220319 -0.286774 0.219726 0.064 Uiso 1 1 calc R U . . .
H14C H 0.359237 -0.264152 0.165209 0.064 Uiso 1 1 calc R U . . .
N21 N 0.7868(3) 0.6526(2) 0.66082(17) 0.0281(6) Uani 1 1 d . . . . .
C21 C 0.7653(3) 0.6304(3) 0.7665(2) 0.0316(7) Uani 1 1 d . . . . .
H21A H 0.757237 0.698167 0.799142 0.038 Uiso 1 1 calc R U . . .
H21B H 0.677765 0.612038 0.786073 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8743(3) 0.5409(3) 0.8004(2) 0.0353(8) Uani 1 1 d . . . . .
H22A H 0.960492 0.561869 0.788764 0.042 Uiso 1 1 calc R U . . .
H22B H 0.889357 0.473663 0.764898 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8320(4) 0.5206(3) 0.9051(2) 0.0404(8) Uani 1 1 d . . . . .
H23A H 0.831317 0.584119 0.940832 0.048 Uiso 1 1 calc R U . . .
H23B H 0.738654 0.512351 0.917677 0.048 Uiso 1 1 calc R U . . .
C24 C 0.9260(4) 0.4200(3) 0.9395(3) 0.0450(9) Uani 1 1 d . . . . .
H24A H 0.929139 0.357189 0.902975 0.067 Uiso 1 1 calc R U . . .
H24B H 0.892297 0.408033 1.006385 0.067 Uiso 1 1 calc R U . . .
H24C H 1.017255 0.429873 0.931289 0.067 Uiso 1 1 calc R U . . .
C25A C 0.9103(3) 0.6941(3) 0.6257(3) 0.0407(8) Uani 0.508(5) 1 d . . P A 1
H25A H 0.991193 0.636440 0.636408 0.049 Uiso 0.508(5) 1 calc R U P A 1
H25B H 0.919085 0.705321 0.556731 0.049 Uiso 0.508(5) 1 calc R U P A 1
C26A C 0.9140(5) 0.7966(4) 0.6682(4) 0.0680(14) Uani 0.508(5) 1 d . . P A 1
H26A H 0.826933 0.849607 0.662600 0.082 Uiso 0.508(5) 1 calc R U P A 1
H26B H 0.909368 0.780882 0.736411 0.082 Uiso 0.508(5) 1 calc R U P A 1
C27A C 1.0126(9) 0.8539(7) 0.6430(7) 0.0504(10) Uani 0.508(5) 1 d . . P A 1
H27A H 1.104614 0.803214 0.634230 0.061 Uiso 0.508(5) 1 calc R U P A 1
H27B H 1.003905 0.906005 0.693144 0.061 Uiso 0.508(5) 1 calc R U P A 1
C28A C 0.9900(9) 0.9119(7) 0.5542(7) 0.0504(10) Uani 0.492(5) 1 d . . P A 1
H28A H 1.057222 0.952924 0.534412 0.076 Uiso 0.492(5) 1 calc R U P A 1
H28B H 0.998938 0.859402 0.505197 0.076 Uiso 0.492(5) 1 calc R U P A 1
H28C H 0.898666 0.961749 0.563856 0.076 Uiso 0.492(5) 1 calc R U P A 1
C25B C 0.9103(3) 0.6941(3) 0.6257(3) 0.0407(8) Uani 0.492(5) 1 d . . P A 2
H25C H 0.991193 0.636440 0.636408 0.049 Uiso 0.492(5) 1 calc R U P A 2
H25D H 0.919085 0.705321 0.556731 0.049 Uiso 0.492(5) 1 calc R U P A 2
C26B C 0.9140(5) 0.7966(4) 0.6682(4) 0.0680(14) Uani 0.492(5) 1 d . . P A 2
H26C H 0.929711 0.785475 0.733709 0.082 Uiso 0.492(5) 1 calc R U P A 2
H26D H 0.830480 0.855679 0.666447 0.082 Uiso 0.492(5) 1 calc R U P A 2
C27B C 1.0482(9) 0.8189(7) 0.5933(7) 0.0504(10) Uani 0.492(5) 1 d . . P A 2
H27C H 1.125575 0.752984 0.587061 0.061 Uiso 0.492(5) 1 calc R U P A 2
H27D H 1.025853 0.839140 0.530228 0.061 Uiso 0.492(5) 1 calc R U P A 2
C28B C 1.0841(8) 0.9126(7) 0.6352(6) 0.0504(10) Uani 0.508(5) 1 d . . P A 2
H28D H 1.162671 0.928659 0.593466 0.076 Uiso 0.508(5) 1 calc R U P A 2
H28E H 1.006642 0.977122 0.640999 0.076 Uiso 0.508(5) 1 calc R U P A 2
H28F H 1.105873 0.891390 0.697551 0.076 Uiso 0.508(5) 1 calc R U P A 2
C29 C 0.6576(3) 0.7349(3) 0.6440(2) 0.0295(7) Uani 1 1 d . . . . .
H29A H 0.580295 0.703632 0.667060 0.035 Uiso 1 1 calc R U . . .
H29B H 0.643073 0.799963 0.682299 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6559(3) 0.7702(3) 0.5422(2) 0.0350(7) Uani 1 1 d . . . . .
H30A H 0.723050 0.812138 0.521029 0.042 Uiso 1 1 calc R U . . .
H30B H 0.681335 0.705484 0.501533 0.042 Uiso 1 1 calc R U . . .
C31 C 0.5157(4) 0.8393(3) 0.5329(3) 0.0401(8) Uani 1 1 d . . . . .
H31A H 0.491597 0.905036 0.572145 0.048 Uiso 1 1 calc R U . . .
H31B H 0.448291 0.798085 0.556124 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5113(4) 0.8725(4) 0.4303(3) 0.0506(10) Uani 1 1 d . . . . .
H32A H 0.581489 0.909764 0.406250 0.076 Uiso 1 1 calc R U . . .
H32B H 0.422032 0.921222 0.426370 0.076 Uiso 1 1 calc R U . . .
H32C H 0.527494 0.807726 0.392387 0.076 Uiso 1 1 calc R U . . .
C33 C 0.8127(4) 0.5502(3) 0.6059(2) 0.0360(8) Uani 1 1 d . . . . .
H33A H 0.832769 0.567613 0.537835 0.043 Uiso 1 1 calc R U . . .
H33B H 0.894873 0.497826 0.621221 0.043 Uiso 1 1 calc R U . . .
C34 C 0.7015(4) 0.4964(3) 0.6223(3) 0.0469(9) Uani 1 1 d . . . . .
H34A H 0.621632 0.543383 0.599408 0.056 Uiso 1 1 calc R U . . .
H34B H 0.674289 0.483333 0.690644 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7518(5) 0.3885(3) 0.5692(3) 0.0526(10) Uani 1 1 d . . . . .
H35A H 0.791509 0.401371 0.502868 0.063 Uiso 1 1 calc R U . . .
H35B H 0.823984 0.338870 0.598076 0.063 Uiso 1 1 calc R U . . .
C36 C 0.6403(6) 0.3363(4) 0.5713(4) 0.0707(14) Uani 1 1 d . . . . .
H36A H 0.598794 0.325559 0.636874 0.106 Uiso 1 1 calc R U . . .
H36B H 0.677277 0.265996 0.539513 0.106 Uiso 1 1 calc R U . . .
H36C H 0.571670 0.382957 0.538759 0.106 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 2.3112(8) . ?
Au1 S1 2.3141(8) . ?
Au1 S3 2.3153(8) . ?
Au1 S4 2.3224(8) . ?
S1 C1 1.748(3) . ?
S2 C6 1.749(3) . ?
S3 C7 1.744(3) . ?
S4 C8 1.744(3) . ?
S5 C9 1.761(3) . ?
S5 C7 1.770(3) . ?
S6 C9 1.760(3) . ?
S6 C8 1.769(3) . ?
S7 C11 1.761(3) . ?
S7 C10 1.763(3) . ?
S8 C10 1.752(3) . ?
S8 C12 1.756(3) . ?
S9 C11 1.743(3) . ?
S9 C13 1.801(4) . ?
S10 C12 1.754(3) . ?
S10 C14 1.793(4) . ?
C1 N2 1.336(4) . ?
C1 C6 1.417(4) . ?
N2 C3 1.345(4) . ?
C3 C4 1.371(5) . ?
C3 H3 0.9500 . ?
C4 N5 1.334(5) . ?
C4 H4 0.9500 . ?
N5 C6 1.330(4) . ?
C7 C8 1.341(4) . ?
C9 C10 1.343(4) . ?
C11 C12 1.348(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N21 C33 1.508(4) . ?
N21 C25B 1.515(4) . ?
N21 C25A 1.515(4) . ?
N21 C29 1.521(4) . ?
N21 C21 1.522(4) . ?
C21 C22 1.515(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.518(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25A C26A 1.498(6) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.404(10) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.475(12) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C25B C26B 1.498(6) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.673(11) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.543(12) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C30 1.517(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.517(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.526(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.483(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.533(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.492(6) . ?
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
S2 Au1 S1 90.30(3) . . ?
S2 Au1 S3 176.41(3) . . ?
S1 Au1 S3 89.19(3) . . ?
S2 Au1 S4 89.44(3) . . ?
S1 Au1 S4 175.75(3) . . ?
S3 Au1 S4 91.34(3) . . ?
C1 S1 Au1 101.81(11) . . ?
C6 S2 Au1 101.94(10) . . ?
C7 S3 Au1 99.42(10) . . ?
C8 S4 Au1 99.65(11) . . ?
C9 S5 C7 92.84(14) . . ?
C9 S6 C8 92.55(14) . . ?
C11 S7 C10 94.26(15) . . ?
C10 S8 C12 94.20(15) . . ?
C11 S9 C13 102.97(16) . . ?
C12 S10 C14 102.68(16) . . ?
N2 C1 C6 121.6(3) . . ?
N2 C1 S1 116.0(2) . . ?
C6 C1 S1 122.4(2) . . ?
C1 N2 C3 115.4(3) . . ?
N2 C3 C4 122.7(3) . . ?
N2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
N5 C4 C3 122.7(3) . . ?
N5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C6 N5 C4 115.8(3) . . ?
N5 C6 C1 121.9(3) . . ?
N5 C6 S2 116.2(2) . . ?
C1 C6 S2 121.9(2) . . ?
C8 C7 S3 125.0(2) . . ?
C8 C7 S5 116.6(2) . . ?
S3 C7 S5 118.37(17) . . ?
C7 C8 S4 124.0(2) . . ?
C7 C8 S6 117.3(2) . . ?
S4 C8 S6 118.67(18) . . ?
C10 C9 S6 123.5(2) . . ?
C10 C9 S5 122.9(2) . . ?
S6 C9 S5 113.49(17) . . ?
C9 C10 S8 124.3(2) . . ?
C9 C10 S7 121.8(2) . . ?
S8 C10 S7 113.86(17) . . ?
C12 C11 S9 124.2(2) . . ?
C12 C11 S7 116.6(2) . . ?
S9 C11 S7 118.98(19) . . ?
C11 C12 S10 125.8(2) . . ?
C11 C12 S8 117.5(2) . . ?
S10 C12 S8 116.69(18) . . ?
S9 C13 H13A 109.5 . . ?
S9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S10 C14 H14A 109.5 . . ?
S10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C33 N21 C25B 105.1(3) . . ?
C33 N21 C25A 105.1(3) . . ?
C33 N21 C29 110.9(3) . . ?
C25B N21 C29 111.5(3) . . ?
C25A N21 C29 111.5(3) . . ?
C33 N21 C21 111.2(3) . . ?
C25B N21 C21 112.3(3) . . ?
C25A N21 C21 112.3(3) . . ?
C29 N21 C21 105.9(2) . . ?
C22 C21 N21 116.2(2) . . ?
C22 C21 H21A 108.2 . . ?
N21 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
N21 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 110.1(3) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 112.3(3) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
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 . . ?
C26A C25A N21 117.6(3) . . ?
C26A C25A H25A 107.9 . . ?
N21 C25A H25A 107.9 . . ?
C26A C25A H25B 107.9 . . ?
N21 C25A H25B 107.9 . . ?
H25A C25A H25B 107.2 . . ?
C27A C26A C25A 127.8(6) . . ?
C27A C26A H26A 105.3 . . ?
C25A C26A H26A 105.3 . . ?
C27A C26A H26B 105.3 . . ?
C25A C26A H26B 105.3 . . ?
H26A C26A H26B 106.0 . . ?
C26A C27A C28A 107.2(7) . . ?
C26A C27A H27A 110.3 . . ?
C28A C27A H27A 110.3 . . ?
C26A C27A H27B 110.3 . . ?
C28A C27A H27B 110.3 . . ?
H27A C27A H27B 108.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26B C25B N21 117.6(3) . . ?
C26B C25B H25C 107.9 . . ?
N21 C25B H25C 107.9 . . ?
C26B C25B H25D 107.9 . . ?
N21 C25B H25D 107.9 . . ?
H25C C25B H25D 107.2 . . ?
C25B C26B C27B 98.5(5) . . ?
C25B C26B H26C 112.1 . . ?
C27B C26B H26C 112.1 . . ?
C25B C26B H26D 112.1 . . ?
C27B C26B H26D 112.1 . . ?
H26C C26B H26D 109.7 . . ?
C28B C27B C26B 106.5(7) . . ?
C28B C27B H27C 110.4 . . ?
C26B C27B H27C 110.4 . . ?
C28B C27B H27D 110.4 . . ?
C26B C27B H27D 110.4 . . ?
H27C C27B H27D 108.6 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30 C29 N21 115.4(2) . . ?
C30 C29 H29A 108.4 . . ?
N21 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
N21 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C31 C30 C29 110.1(3) . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 110.7(3) . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
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 116.2(3) . . ?
C34 C33 H33A 108.2 . . ?
N21 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
N21 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 108.6(3) . . ?
C33 C34 H34A 110.0 . . ?
C35 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
C35 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C36 C35 C34 111.9(4) . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
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 N2 172.5(2) . . . . ?
Au1 S1 C1 C6 -7.3(3) . . . . ?
C6 C1 N2 C3 0.3(4) . . . . ?
S1 C1 N2 C3 -179.5(2) . . . . ?
C1 N2 C3 C4 0.1(5) . . . . ?
N2 C3 C4 N5 -0.3(6) . . . . ?
C3 C4 N5 C6 -0.1(5) . . . . ?
C4 N5 C6 C1 0.6(4) . . . . ?
C4 N5 C6 S2 -178.4(2) . . . . ?
N2 C1 C6 N5 -0.7(4) . . . . ?
S1 C1 C6 N5 179.0(2) . . . . ?
N2 C1 C6 S2 178.2(2) . . . . ?
S1 C1 C6 S2 -2.1(4) . . . . ?
Au1 S2 C6 N5 -170.9(2) . . . . ?
Au1 S2 C6 C1 10.2(3) . . . . ?
Au1 S3 C7 C8 4.9(3) . . . . ?
Au1 S3 C7 S5 -174.50(14) . . . . ?
C9 S5 C7 C8 15.2(3) . . . . ?
C9 S5 C7 S3 -165.29(18) . . . . ?
S3 C7 C8 S4 0.4(4) . . . . ?
S5 C7 C8 S4 179.85(16) . . . . ?
S3 C7 C8 S6 -178.94(16) . . . . ?
S5 C7 C8 S6 0.5(3) . . . . ?
Au1 S4 C8 C7 -5.5(3) . . . . ?
Au1 S4 C8 S6 173.89(15) . . . . ?
C9 S6 C8 C7 -16.0(3) . . . . ?
C9 S6 C8 S4 164.66(19) . . . . ?
C8 S6 C9 C10 -151.5(3) . . . . ?
C8 S6 C9 S5 25.97(18) . . . . ?
C7 S5 C9 C10 151.6(3) . . . . ?
C7 S5 C9 S6 -25.86(18) . . . . ?
S6 C9 C10 S8 -1.8(4) . . . . ?
S5 C9 C10 S8 -178.93(16) . . . . ?
S6 C9 C10 S7 179.41(16) . . . . ?
S5 C9 C10 S7 2.2(4) . . . . ?
C12 S8 C10 C9 162.6(3) . . . . ?
C12 S8 C10 S7 -18.50(18) . . . . ?
C11 S7 C10 C9 -162.6(3) . . . . ?
C11 S7 C10 S8 18.45(19) . . . . ?
C13 S9 C11 C12 148.2(3) . . . . ?
C13 S9 C11 S7 -37.7(2) . . . . ?
C10 S7 C11 C12 -11.0(3) . . . . ?
C10 S7 C11 S9 174.4(2) . . . . ?
S9 C11 C12 S10 -5.4(4) . . . . ?
S7 C11 C12 S10 -179.67(18) . . . . ?
S9 C11 C12 S8 174.01(18) . . . . ?
S7 C11 C12 S8 -0.2(4) . . . . ?
C14 S10 C12 C11 77.4(3) . . . . ?
C14 S10 C12 S8 -102.1(2) . . . . ?
C10 S8 C12 C11 11.4(3) . . . . ?
C10 S8 C12 S10 -169.12(19) . . . . ?
C33 N21 C21 C22 52.8(4) . . . . ?
C25B N21 C21 C22 -64.6(4) . . . . ?
C25A N21 C21 C22 -64.6(4) . . . . ?
C29 N21 C21 C22 173.4(3) . . . . ?
N21 C21 C22 C23 -174.2(3) . . . . ?
C21 C22 C23 C24 170.6(3) . . . . ?
C33 N21 C25A C26A -179.9(3) . . . . ?
C29 N21 C25A C26A 59.8(4) . . . . ?
C21 N21 C25A C26A -58.9(4) . . . . ?
N21 C25A C26A C27A -175.6(6) . . . . ?
C25A C26A C27A C28A 75.7(8) . . . . ?
C33 N21 C25B C26B -179.9(3) . . . . ?
C29 N21 C25B C26B 59.8(4) . . . . ?
C21 N21 C25B C26B -58.9(4) . . . . ?
N21 C25B C26B C27B -169.3(4) . . . . ?
C25B C26B C27B C28B -170.8(6) . . . . ?
C33 N21 C29 C30 -59.5(4) . . . . ?
C25B N21 C29 C30 57.3(4) . . . . ?
C25A N21 C29 C30 57.3(4) . . . . ?
C21 N21 C29 C30 179.7(3) . . . . ?
N21 C29 C30 C31 172.0(3) . . . . ?
C29 C30 C31 C32 -178.2(3) . . . . ?
C25B N21 C33 C34 -176.0(3) . . . . ?
C25A N21 C33 C34 -176.0(3) . . . . ?
C29 N21 C33 C34 -55.4(4) . . . . ?
C21 N21 C33 C34 62.2(4) . . . . ?
N21 C33 C34 C35 -173.9(3) . . . . ?
C33 C34 C35 C36 -172.2(4) . . . . ?

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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HK225                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_chemical_name_common            '[Bu4N][Au(BMT-TTFS2)(pzdt)]'
_chemical_melting_point          317
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 / Et2O'
####################################################################### 
# 
# 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_HK256
_database_code_depnum_ccdc_archive 'CCDC 2474555'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University Rennes
France
;
_audit_update_record             
;
2025-07-21 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 04 novembre 2024                                         #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H10 Au S10'
_chemical_formula_sum            'C14 H10 Au S10'
_chemical_formula_weight         695.79
_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                   7.7151(14)
_cell_length_b                   8.9038(15)
_cell_length_c                   15.024(3)
_cell_angle_alpha                101.512(7)
_cell_angle_beta                 90.352(7)
_cell_angle_gamma                104.565(6)
_cell_volume                     977.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1372
_cell_measurement_theta_min      2.7323
_cell_measurement_theta_max      24.2557
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0643488
_diffrn_orient_matrix_UB_21      0.1171273
_diffrn_orient_matrix_UB_31      0.0115853
_diffrn_orient_matrix_UB_12      0.0171906
_diffrn_orient_matrix_UB_22      0.0333344
_diffrn_orient_matrix_UB_32      0.1125003
_diffrn_orient_matrix_UB_13      0.0572641
_diffrn_orient_matrix_UB_23      0.0364930
_diffrn_orient_matrix_UB_33      -0.0046962


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

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             666
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    8.595
_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  0.664
_exptl_absorpt_correction_T_max  0.958

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Total number of scans:        5                                              #
#                                                                              #
# ....[fast scans included]:                                                   #
#    . Total number of frames :      651                                       #
#    . Total length of scans  :   651.00 (deg.)                                #
#    . Mean rotation speed    :    60.28 sec./deg.                             #
#    . Total exposition time  :     10 h 54 min. [654 min.]                    #
#                                                                              #
#                                                                              #
# ....[fast scans excluded]:                                                   #
#    . Total number of frames :      291                                       #
#    . Total length of scans  :   291.00 (deg.)                                #
#    . Mean rotation speed    :   120.00 sec./deg.                             #
#    . Total exposition time  :      9 h 42 min. [582 min.]                    #
#                                                                              #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast    12.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@   12.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega  120.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#  4 Omega  120.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  5 Omega  120.0  1.00    34.0    97   97.0    0.1    2.7  288.0  -44.5 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

# Twin law:                                                                    #
#        1.02362  0.21936 -0.04680                                             #
#       -0.31287  0.90110  0.01495                                             #
#        0.28510  0.04535  0.99603                                             #
#..............................................................................#

_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     0.0801
_diffrn_reflns_av_r_equivalents  ?
_diffrn_reflns_number            3827
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.955
_reflns_number_total             3827
_reflns_number_gt                3163
_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, 2024)'

#------------------------------------------------------------------------------#
#                            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)+(0.0651P)²+8.7000P] 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         3827
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.397
_refine_diff_density_min         -2.841
_refine_diff_density_rms         0.309

#------------------------------------------------------------------------------#
#               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'
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 -0.03540(6) 0.05914(6) 0.37910(4) 0.01721(17) Uani 1 1 d . . . . .
S1 S -0.0743(5) -0.1761(4) 0.2757(2) 0.0271(8) Uani 1 1 d . . . . .
S2 S -0.3192(4) 0.0700(4) 0.3407(2) 0.0237(7) Uani 1 1 d . . . . .
S3 S 0.2551(4) 0.0529(4) 0.4180(2) 0.0225(7) Uani 1 1 d . . . . .
S4 S -0.0052(4) 0.2960(4) 0.4837(2) 0.0222(7) Uani 1 1 d . . . . .
S5 S 0.5352(4) 0.2835(4) 0.5474(2) 0.0193(7) Uani 1 1 d . . . . .
S6 S 0.3069(4) 0.4981(4) 0.6049(2) 0.0212(7) Uani 1 1 d . . . . .
S7 S 0.8550(4) 0.5216(4) 0.6933(2) 0.0226(7) Uani 1 1 d . . . . .
S8 S 0.6113(4) 0.7203(4) 0.7512(2) 0.0249(7) Uani 1 1 d . . . . .
S9 S 1.1485(5) 0.7112(5) 0.8314(3) 0.0295(8) Uani 1 1 d . . . . .
S10 S 0.8694(5) 0.9416(4) 0.8993(3) 0.0327(9) Uani 1 1 d . . . . .
C1 C -0.2925(17) -0.2090(14) 0.2287(9) 0.020(3) Uani 1 1 d . . . . .
C2 C -0.367(2) -0.3481(18) 0.1629(11) 0.040(4) Uani 1 1 d . . . . .
H2 H -0.298087 -0.422020 0.143675 0.048 Uiso 1 1 calc R U . . .
C3 C -0.540(2) -0.3776(18) 0.1261(11) 0.038(4) Uani 1 1 d . . . . .
H3 H -0.588585 -0.471854 0.081828 0.045 Uiso 1 1 calc R U . . .
C4 C -0.643(2) -0.2721(17) 0.1528(10) 0.030(3) Uani 1 1 d . . . . .
H4 H -0.761379 -0.293375 0.126731 0.037 Uiso 1 1 calc R U . . .
C5 C -0.5736(19) -0.1359(17) 0.2172(11) 0.032(3) Uani 1 1 d . . . . .
H5 H -0.645553 -0.064082 0.235293 0.038 Uiso 1 1 calc R U . . .
C6 C -0.3997(17) -0.1006(15) 0.2567(10) 0.022(3) Uani 1 1 d . . . . .
C7 C 0.3201(15) 0.2301(15) 0.4967(9) 0.018(3) Uani 1 1 d . . . . .
C8 C 0.2166(16) 0.3287(15) 0.5220(10) 0.023(3) Uani 1 1 d . . . . .
C9 C 0.5109(15) 0.4570(15) 0.6163(9) 0.019(3) Uani 1 1 d . . . . .
C10 C 0.6447(16) 0.5537(14) 0.6793(8) 0.016(3) Uani 1 1 d . . . . .
C11 C 0.9305(17) 0.6815(16) 0.7857(10) 0.027(3) Uani 1 1 d . . . . .
C12 C 0.8212(18) 0.7737(16) 0.8108(9) 0.023(3) Uani 1 1 d . . . . .
C13 C 1.091(3) 0.629(2) 0.9293(12) 0.052(3) Uani 1 1 d . . . . .
H13A H 1.201091 0.635594 0.964677 0.078 Uiso 1 1 calc R U . . .
H13B H 1.017483 0.688601 0.966881 0.078 Uiso 1 1 calc R U . . .
H13C H 1.023826 0.517738 0.910309 0.078 Uiso 1 1 calc R U . . .
C14 C 0.684(2) 0.891(2) 0.9705(12) 0.052(3) Uani 1 1 d . . . . .
H14A H 0.694776 0.977032 1.023910 0.078 Uiso 1 1 calc R U . . .
H14B H 0.570501 0.875111 0.935839 0.078 Uiso 1 1 calc R U . . .
H14C H 0.686127 0.792903 0.990354 0.078 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 2.291(3) . ?
Au1 S1 2.296(3) . ?
Au1 S4 2.323(3) . ?
Au1 S3 2.329(3) . ?
S1 C1 1.753(13) . ?
S2 C6 1.744(14) . ?
S3 C7 1.729(13) . ?
S4 C8 1.737(13) . ?
S5 C7 1.733(12) . ?
S5 C9 1.733(13) . ?
S6 C9 1.718(12) . ?
S6 C8 1.738(13) . ?
S7 C10 1.736(13) . ?
S7 C11 1.755(14) . ?
S8 C10 1.729(12) . ?
S8 C12 1.754(14) . ?
S9 C11 1.749(13) . ?
S9 C13 1.781(19) . ?
S10 C12 1.750(14) . ?
S10 C14 1.812(18) . ?
C1 C2 1.410(18) . ?
C1 C6 1.427(19) . ?
C2 C3 1.38(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(19) . ?
C5 H5 0.9500 . ?
C7 C8 1.332(19) . ?
C9 C10 1.384(16) . ?
C11 C12 1.324(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 90.32(12) . . ?
S2 Au1 S4 88.08(12) . . ?
S1 Au1 S4 178.29(12) . . ?
S2 Au1 S3 178.95(13) . . ?
S1 Au1 S3 90.42(12) . . ?
S4 Au1 S3 91.20(11) . . ?
C1 S1 Au1 103.0(4) . . ?
C6 S2 Au1 103.8(5) . . ?
C7 S3 Au1 99.4(4) . . ?
C8 S4 Au1 99.1(5) . . ?
C7 S5 C9 94.7(6) . . ?
C9 S6 C8 94.8(6) . . ?
C10 S7 C11 95.6(6) . . ?
C10 S8 C12 95.8(6) . . ?
C11 S9 C13 97.8(8) . . ?
C12 S10 C14 101.0(8) . . ?
C2 C1 C6 118.6(13) . . ?
C2 C1 S1 119.5(11) . . ?
C6 C1 S1 121.9(10) . . ?
C3 C2 C1 120.5(15) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.9(14) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.8(14) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.6(14) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.7(12) . . ?
C5 C6 S2 120.2(11) . . ?
C1 C6 S2 121.0(10) . . ?
C8 C7 S3 124.9(10) . . ?
C8 C7 S5 117.2(10) . . ?
S3 C7 S5 117.8(7) . . ?
C7 C8 S4 125.2(10) . . ?
C7 C8 S6 117.3(10) . . ?
S4 C8 S6 117.3(8) . . ?
C10 C9 S6 121.8(10) . . ?
C10 C9 S5 122.3(9) . . ?
S6 C9 S5 115.8(7) . . ?
C9 C10 S8 121.0(10) . . ?
C9 C10 S7 124.4(9) . . ?
S8 C10 S7 114.6(6) . . ?
C12 C11 S9 126.2(11) . . ?
C12 C11 S7 116.9(10) . . ?
S9 C11 S7 116.8(8) . . ?
C11 C12 S10 125.0(11) . . ?
C11 C12 S8 117.0(10) . . ?
S10 C12 S8 118.0(7) . . ?
S9 C13 H13A 109.5 . . ?
S9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S10 C14 H14A 109.5 . . ?
S10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 -178.1(11) . . . . ?
Au1 S1 C1 C6 0.3(12) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
S1 C1 C2 C3 178.9(13) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C4 C5 C6 S2 -177.9(12) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
S1 C1 C6 C5 -179.0(11) . . . . ?
C2 C1 C6 S2 177.6(11) . . . . ?
S1 C1 C6 S2 -0.8(16) . . . . ?
Au1 S2 C6 C5 179.0(11) . . . . ?
Au1 S2 C6 C1 0.8(11) . . . . ?
Au1 S3 C7 C8 1.0(13) . . . . ?
Au1 S3 C7 S5 -179.7(6) . . . . ?
C9 S5 C7 C8 1.1(12) . . . . ?
C9 S5 C7 S3 -178.3(8) . . . . ?
S3 C7 C8 S4 2(2) . . . . ?
S5 C7 C8 S4 -177.4(8) . . . . ?
S3 C7 C8 S6 178.1(7) . . . . ?
S5 C7 C8 S6 -1.2(16) . . . . ?
Au1 S4 C8 C7 -3.6(14) . . . . ?
Au1 S4 C8 S6 -179.8(7) . . . . ?
C9 S6 C8 C7 0.7(13) . . . . ?
C9 S6 C8 S4 177.1(9) . . . . ?
C8 S6 C9 C10 -177.4(12) . . . . ?
C8 S6 C9 S5 0.1(9) . . . . ?
C7 S5 C9 C10 176.9(11) . . . . ?
C7 S5 C9 S6 -0.6(9) . . . . ?
S6 C9 C10 S8 1.0(16) . . . . ?
S5 C9 C10 S8 -176.4(7) . . . . ?
S6 C9 C10 S7 -178.9(8) . . . . ?
S5 C9 C10 S7 3.7(17) . . . . ?
C12 S8 C10 C9 177.6(11) . . . . ?
C12 S8 C10 S7 -2.5(9) . . . . ?
C11 S7 C10 C9 -176.7(12) . . . . ?
C11 S7 C10 S8 3.4(9) . . . . ?
C13 S9 C11 C12 81.7(15) . . . . ?
C13 S9 C11 S7 -102.6(10) . . . . ?
C10 S7 C11 C12 -3.4(13) . . . . ?
C10 S7 C11 S9 -179.6(9) . . . . ?
S9 C11 C12 S10 -3(2) . . . . ?
S7 C11 C12 S10 -178.7(8) . . . . ?
S9 C11 C12 S8 178.0(9) . . . . ?
S7 C11 C12 S8 2.2(17) . . . . ?
C14 S10 C12 C11 -122.7(15) . . . . ?
C14 S10 C12 S8 56.3(11) . . . . ?
C10 S8 C12 C11 0.2(13) . . . . ?
C10 S8 C12 S10 -178.9(9) . . . . ?

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

#...............................................................................
# .RES SHELXL file: twin5.res
#...............................................................................



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HK256                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_chemical_name_common            '[Au(BMT-TTFS2)(bdt)]'
_exptl_crystal_recrystallization_method electrocrystallization
####################################################################### 
# 
# 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_HK303
_database_code_depnum_ccdc_archive 'CCDC 2474556'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University Rennes
France
;
_audit_update_record             
;
2025-07-21 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 29 janvier 2024                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
'Tetrabutylammonium tris(tetracyanoquinodimethane)'
_chemical_formula_moiety         'C52 H48 N13'
_chemical_formula_sum            'C52 H48 N13'
_chemical_formula_weight         855.03
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#------------------------------------------------------------------------------#
#                    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           1
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.9061(12)
_cell_length_b                   9.8893(14)
_cell_length_c                   16.027(2)
_cell_angle_alpha                73.825(5)
_cell_angle_beta                 79.606(6)
_cell_angle_gamma                80.314(6)
_cell_volume                     1174.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4926
_cell_measurement_theta_min      2.2312
_cell_measurement_theta_max      27.5054
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0853745
_diffrn_orient_matrix_UB_21      -0.0762677
_diffrn_orient_matrix_UB_31      0.0607704
_diffrn_orient_matrix_UB_12      0.0748859
_diffrn_orient_matrix_UB_22      -0.0735898
_diffrn_orient_matrix_UB_32      -0.0154180
_diffrn_orient_matrix_UB_13      0.0205499
_diffrn_orient_matrix_UB_23      0.0342257
_diffrn_orient_matrix_UB_33      0.0520816


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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             451
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.075
_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  0.798
_exptl_absorpt_correction_T_max  0.987

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Total number of scans:        5                                              #
#                                                                              #
# ....[fast scans included]:                                                   #
#    . Total number of frames :      651                                       #
#    . Total length of scans  :   651.00 (deg.)                                #
#    . Mean rotation speed    :    20.09 sec./deg.                             #
#    . Total exposition time  :      3 h 38 min. [218 min.]                    #
#                                                                              #
#                                                                              #
# ....[fast scans excluded]:                                                   #
#    . Total number of frames :      291                                       #
#    . Total length of scans  :   291.00 (deg.)                                #
#    . Mean rotation speed    :    40.00 sec./deg.                             #
#    . Total exposition time  :      3 h 14 min. [194 min.]                    #
#                                                                              #
#                                                                              #
#    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   72.0  -44.5 150.0 #
#  4 Omega   40.0  1.00    34.0    97   97.0    0.1    2.7  144.0  -44.5 150.0 #
#  5 Omega   40.0  1.00    34.0    97   97.0    0.1    2.7  288.0  -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     0.0601
_diffrn_reflns_av_r_equivalents  0.0330
_diffrn_reflns_number            11938
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.231
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             8394
_reflns_number_gt                6112
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.588
_reflns_Friedel_fraction_max     0.577
_reflns_Friedel_fraction_full    0.639

_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)+(0.1489P)²+1.0671P] 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         8394
_refine_ls_number_parameters     590
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.2664
_refine_ls_wR_factor_gt          0.2396
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.087

#------------------------------------------------------------------------------#
#               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'

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
N1 N 0.5470(8) 0.2937(6) 0.1155(4) 0.0301(13) Uani 1 1 d . . . . .
C2 C 0.5812(9) 0.2813(6) 0.1841(5) 0.0236(14) Uani 1 1 d . . . . .
C3 C 0.6298(8) 0.2597(6) 0.2701(4) 0.0186(13) Uani 1 1 d . . . . .
C4 C 0.8096(10) 0.2253(7) 0.2761(4) 0.0251(15) Uani 1 1 d . . . . .
N5 N 0.9556(7) 0.2027(6) 0.2794(4) 0.0324(13) Uani 1 1 d . . . . .
C6 C 0.5059(8) 0.2681(6) 0.3419(4) 0.0178(13) Uani 1 1 d . . . . .
C7 C 0.3259(8) 0.2995(6) 0.3343(4) 0.0156(12) Uani 1 1 d . . . . .
H7 H 0.289268 0.316256 0.278639 0.019 Uiso 1 1 calc R U . . .
C8 C 0.2054(8) 0.3057(6) 0.4065(4) 0.0178(12) Uani 1 1 d . . . . .
H8 H 0.085940 0.327435 0.400164 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2561(8) 0.2801(6) 0.4911(4) 0.0179(12) Uani 1 1 d . . . . .
C10 C 0.4377(8) 0.2489(6) 0.4992(4) 0.0205(13) Uani 1 1 d . . . . .
H10 H 0.473614 0.232816 0.554948 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5572(8) 0.2423(6) 0.4288(4) 0.0189(13) Uani 1 1 d . . . . .
H11 H 0.676428 0.220713 0.435495 0.023 Uiso 1 1 calc R U . . .
C12 C 0.1313(9) 0.2837(6) 0.5645(4) 0.0251(14) Uani 1 1 d . . . . .
C13 C -0.0488(9) 0.3101(7) 0.5592(4) 0.0271(15) Uani 1 1 d . . . . .
N14 N -0.1956(9) 0.3315(8) 0.5567(5) 0.0455(17) Uani 1 1 d . . . . .
C15 C 0.1785(9) 0.2556(7) 0.6504(4) 0.0286(15) Uani 1 1 d . . . . .
N16 N 0.2164(11) 0.2283(8) 0.7206(4) 0.0513(19) Uani 1 1 d . . . . .
N21 N 0.8171(10) 0.6360(8) -0.0321(4) 0.0469(17) Uani 1 1 d . . . . .
C22 C 0.8362(10) 0.6128(7) 0.0391(5) 0.0324(16) Uani 1 1 d . . . . .
C23 C 0.8685(8) 0.5802(6) 0.1273(4) 0.0208(13) Uani 1 1 d . . . . .
C24 C 1.0484(10) 0.5451(7) 0.1387(5) 0.0290(15) Uani 1 1 d . . . . .
N25 N 1.1929(8) 0.5202(7) 0.1447(4) 0.0358(14) Uani 1 1 d . . . . .
C26 C 0.7405(8) 0.5817(6) 0.1993(4) 0.0205(13) Uani 1 1 d . . . . .
C27 C 0.5610(8) 0.6133(6) 0.1897(4) 0.0204(13) Uani 1 1 d . . . . .
H27 H 0.527678 0.629370 0.133304 0.024 Uiso 1 1 calc R U . . .
C28 C 0.4354(8) 0.6208(6) 0.2602(4) 0.0205(13) Uani 1 1 d . . . . .
H28 H 0.316961 0.643682 0.251984 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4809(8) 0.5950(6) 0.3444(4) 0.0156(12) Uani 1 1 d . . . . .
C30 C 0.6618(8) 0.5616(6) 0.3551(4) 0.0199(13) Uani 1 1 d . . . . .
H30 H 0.694546 0.543615 0.411790 0.024 Uiso 1 1 calc R U . . .
C31 C 0.7841(8) 0.5558(6) 0.2860(4) 0.0175(12) Uani 1 1 d . . . . .
H31 H 0.902394 0.534088 0.294551 0.021 Uiso 1 1 calc R U . . .
C32 C 0.3540(8) 0.6022(6) 0.4173(4) 0.0183(13) Uani 1 1 d . . . . .
C33 C 0.1729(8) 0.6345(6) 0.4094(4) 0.0192(13) Uani 1 1 d . . . . .
N34 N 0.0274(8) 0.6615(7) 0.4052(4) 0.0338(14) Uani 1 1 d . . . . .
C35 C 0.3935(8) 0.5822(6) 0.5033(4) 0.0203(13) Uani 1 1 d . . . . .
N36 N 0.4252(9) 0.5665(7) 0.5721(4) 0.0358(14) Uani 1 1 d . . . . .
N41 N 0.6118(10) 0.9703(8) 0.0455(4) 0.0478(18) Uani 1 1 d . . . . .
C42 C 0.6593(9) 0.9488(7) 0.1118(5) 0.0310(16) Uani 1 1 d . . . . .
C43 C 0.7184(8) 0.9198(6) 0.1950(4) 0.0221(14) Uani 1 1 d . . . . .
C44 C 0.9014(10) 0.8865(7) 0.1969(5) 0.0303(16) Uani 1 1 d . . . . .
N45 N 1.0494(8) 0.8616(7) 0.1980(5) 0.0423(16) Uani 1 1 d . . . . .
C46 C 0.6058(8) 0.9233(6) 0.2707(4) 0.0190(13) Uani 1 1 d . . . . .
C47 C 0.4211(8) 0.9578(6) 0.2676(4) 0.0198(13) Uani 1 1 d . . . . .
H47 H 0.378264 0.975793 0.213353 0.024 Uiso 1 1 calc R U . . .
C48 C 0.3090(9) 0.9646(6) 0.3413(4) 0.0239(14) Uani 1 1 d . . . . .
H48 H 0.188574 0.990124 0.338005 0.029 Uiso 1 1 calc R U . . .
C49 C 0.3703(9) 0.9337(6) 0.4245(4) 0.0224(13) Uani 1 1 d . . . . .
C50 C 0.5515(9) 0.8989(6) 0.4278(4) 0.0236(14) Uani 1 1 d . . . . .
H50 H 0.593271 0.878870 0.482527 0.028 Uiso 1 1 calc R U . . .
C51 C 0.6651(8) 0.8937(6) 0.3547(4) 0.0196(13) Uani 1 1 d . . . . .
H51 H 0.785442 0.870289 0.358536 0.023 Uiso 1 1 calc R U . . .
C52 C 0.2527(9) 0.9416(6) 0.4994(4) 0.0257(15) Uani 1 1 d . . . . .
C53 C 0.0691(9) 0.9776(7) 0.4969(5) 0.0288(15) Uani 1 1 d . . . . .
N54 N -0.0753(9) 1.0073(7) 0.4963(5) 0.0414(16) Uani 1 1 d . . . . .
C55 C 0.3088(10) 0.9138(7) 0.5827(5) 0.0294(16) Uani 1 1 d . . . . .
N56 N 0.3569(10) 0.8925(7) 0.6494(5) 0.0452(17) Uani 1 1 d . . . . .
N61 N 0.4893(9) 0.4447(7) 0.8504(4) 0.0338(12) Uani 1 1 d . . . . .
C62 C 0.5506(10) 0.5295(8) 0.7576(5) 0.0405(16) Uani 1 1 d . . . . .
H62A H 0.476721 0.622180 0.745207 0.049 Uiso 1 1 calc R U . . .
H62B H 0.534797 0.477917 0.715363 0.049 Uiso 1 1 calc R U . . .
C63 C 0.7413(11) 0.5560(10) 0.7429(5) 0.050(2) Uani 1 1 d . . . . .
H63A H 0.758650 0.607012 0.785175 0.060 Uiso 1 1 calc R U . . .
H63B H 0.816551 0.463915 0.753550 0.060 Uiso 1 1 calc R U . . .
C64 C 0.7924(11) 0.6422(9) 0.6507(5) 0.049(2) Uani 1 1 d . . . . .
H64A H 0.721898 0.736515 0.639865 0.059 Uiso 1 1 calc R U . . .
H64B H 0.774450 0.593105 0.607522 0.059 Uiso 1 1 calc R U . . .
C65 C 0.9873(13) 0.6584(11) 0.6425(8) 0.072(3) Uani 1 1 d . . . . .
H65A H 1.003208 0.705712 0.686221 0.108 Uiso 1 1 calc R U . . .
H65B H 1.026084 0.715198 0.583560 0.108 Uiso 1 1 calc R U . . .
H65C H 1.055455 0.564319 0.652608 0.108 Uiso 1 1 calc R U . . .
C66 C 0.4839(9) 0.5441(7) 0.9136(4) 0.0335(14) Uani 1 1 d . . . . .
H66A H 0.459647 0.488171 0.975224 0.040 Uiso 1 1 calc R U . . .
H66B H 0.599363 0.575863 0.905578 0.040 Uiso 1 1 calc R U . . .
C67 C 0.3487(11) 0.6737(9) 0.8979(6) 0.050(2) Uani 1 1 d . . . . .
H67A H 0.231106 0.643978 0.913599 0.060 Uiso 1 1 calc R U . . .
H67B H 0.363654 0.725447 0.835075 0.060 Uiso 1 1 calc R U . . .
C68 C 0.3693(11) 0.7722(8) 0.9548(6) 0.0469(18) Uani 1 1 d . . . . .
H68A H 0.354689 0.719367 1.017427 0.056 Uiso 1 1 calc R U . . .
H68B H 0.487734 0.800094 0.939278 0.056 Uiso 1 1 calc R U . . .
C69 C 0.2395(15) 0.9034(11) 0.9420(8) 0.077(3) Uani 1 1 d . . . . .
H69A H 0.282209 0.974607 0.889764 0.115 Uiso 1 1 calc R U . . .
H69B H 0.222724 0.941547 0.993542 0.115 Uiso 1 1 calc R U . . .
H69C H 0.128836 0.879538 0.934284 0.115 Uiso 1 1 calc R U . . .
C70 C 0.3109(9) 0.4095(8) 0.8547(5) 0.0366(15) Uani 1 1 d . . . . .
H70A H 0.313632 0.352756 0.812264 0.044 Uiso 1 1 calc R U . . .
H70B H 0.232928 0.498622 0.836751 0.044 Uiso 1 1 calc R U . . .
C71 C 0.2366(10) 0.3264(8) 0.9462(5) 0.0365(16) Uani 1 1 d . . . . .
H71A H 0.311738 0.235835 0.964721 0.044 Uiso 1 1 calc R U . . .
H71B H 0.230767 0.382325 0.989329 0.044 Uiso 1 1 calc R U . . .
C72 C 0.0562(9) 0.2974(8) 0.9418(5) 0.0413(16) Uani 1 1 d . . . . .
H72A H 0.061550 0.241944 0.898384 0.050 Uiso 1 1 calc R U . . .
H72B H -0.019621 0.387843 0.923842 0.050 Uiso 1 1 calc R U . . .
C73 C -0.0178(13) 0.2108(10) 1.0362(7) 0.066(3) Uani 1 1 d . . . . .
H73A H 0.062014 0.124496 1.054814 0.099 Uiso 1 1 calc R U . . .
H73B H -0.131305 0.184840 1.034603 0.099 Uiso 1 1 calc R U . . .
H73C H -0.030180 0.269204 1.077815 0.099 Uiso 1 1 calc R U . . .
C74 C 0.6160(9) 0.3172(7) 0.8793(5) 0.0362(15) Uani 1 1 d . . . . .
H74A H 0.579598 0.270278 0.941693 0.043 Uiso 1 1 calc R U . . .
H74B H 0.731475 0.347178 0.874452 0.043 Uiso 1 1 calc R U . . .
C75 C 0.6293(12) 0.2070(9) 0.8214(7) 0.060(3) Uani 1 1 d . . . . .
H75A H 0.526059 0.155610 0.838669 0.072 Uiso 1 1 calc R U . . .
H75B H 0.634283 0.258013 0.758526 0.072 Uiso 1 1 calc R U . . .
C76 C 0.7900(13) 0.1042(10) 0.8359(7) 0.064(2) Uani 1 1 d . . . . .
H76A H 0.786395 0.055702 0.899083 0.077 Uiso 1 1 calc R U . . .
H76B H 0.893177 0.155574 0.817028 0.077 Uiso 1 1 calc R U . . .
C77 C 0.8027(18) -0.0075(11) 0.7821(9) 0.097(4) Uani 1 1 d . . . . .
H77A H 0.703532 -0.061653 0.803239 0.146 Uiso 1 1 calc R U . . .
H77B H 0.910461 -0.072200 0.789361 0.146 Uiso 1 1 calc R U . . .
H77C H 0.801937 0.041299 0.719858 0.146 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
N1 C2 1.148(9) . ?
C2 C3 1.447(9) . ?
C3 C6 1.382(9) . ?
C3 C4 1.419(9) . ?
C4 N5 1.146(9) . ?
C6 C7 1.424(8) . ?
C6 C11 1.462(8) . ?
C7 C8 1.369(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(8) . ?
C8 H8 0.9500 . ?
C9 C12 1.397(9) . ?
C9 C10 1.439(8) . ?
C10 C11 1.343(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.417(10) . ?
C12 C15 1.433(9) . ?
C13 N14 1.150(10) . ?
C15 N16 1.163(9) . ?
N21 C22 1.133(9) . ?
C22 C23 1.419(10) . ?
C23 C26 1.393(9) . ?
C23 C24 1.438(10) . ?
C24 N25 1.143(9) . ?
C26 C27 1.428(9) . ?
C26 C31 1.435(8) . ?
C27 C28 1.374(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.402(9) . ?
C28 H28 0.9500 . ?
C29 C32 1.406(8) . ?
C29 C30 1.443(8) . ?
C30 C31 1.340(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C35 1.421(9) . ?
C32 C33 1.434(8) . ?
C33 N34 1.146(8) . ?
C35 N36 1.137(9) . ?
N41 C42 1.143(10) . ?
C42 C43 1.430(10) . ?
C43 C46 1.374(9) . ?
C43 C44 1.433(10) . ?
C44 N45 1.157(10) . ?
C46 C51 1.441(8) . ?
C46 C47 1.450(8) . ?
C47 C48 1.353(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.435(9) . ?
C48 H48 0.9500 . ?
C49 C52 1.393(9) . ?
C49 C50 1.423(9) . ?
C50 C51 1.350(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C55 1.421(10) . ?
C52 C53 1.441(10) . ?
C53 N54 1.130(10) . ?
C55 N56 1.152(9) . ?
N61 C74 1.491(9) . ?
N61 C70 1.494(9) . ?
N61 C62 1.527(9) . ?
N61 C66 1.587(9) . ?
C62 C63 1.539(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.507(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.554(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.518(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.551(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.503(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.533(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.519(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.579(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.598(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.498(13) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.561(15) . ?
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
N1 C2 C3 177.3(7) . . ?
C6 C3 C4 122.8(5) . . ?
C6 C3 C2 121.1(6) . . ?
C4 C3 C2 116.0(5) . . ?
N5 C4 C3 177.5(7) . . ?
C3 C6 C7 121.6(5) . . ?
C3 C6 C11 120.3(6) . . ?
C7 C6 C11 118.1(5) . . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C12 C9 C8 120.4(6) . . ?
C12 C9 C10 121.0(6) . . ?
C8 C9 C10 118.6(5) . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C6 120.8(6) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C9 C12 C13 122.4(6) . . ?
C9 C12 C15 121.6(6) . . ?
C13 C12 C15 116.0(6) . . ?
N14 C13 C12 178.6(7) . . ?
N16 C15 C12 177.8(7) . . ?
N21 C22 C23 177.1(8) . . ?
C26 C23 C22 124.6(6) . . ?
C26 C23 C24 120.5(6) . . ?
C22 C23 C24 114.9(6) . . ?
N25 C24 C23 177.5(8) . . ?
C23 C26 C27 121.5(5) . . ?
C23 C26 C31 121.3(6) . . ?
C27 C26 C31 117.2(6) . . ?
C28 C27 C26 121.4(6) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 120.4(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C32 121.1(5) . . ?
C28 C29 C30 118.8(5) . . ?
C32 C29 C30 120.1(5) . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C26 121.6(6) . . ?
C30 C31 H31 119.2 . . ?
C26 C31 H31 119.2 . . ?
C29 C32 C35 123.4(5) . . ?
C29 C32 C33 121.8(5) . . ?
C35 C32 C33 114.8(6) . . ?
N34 C33 C32 178.1(7) . . ?
N36 C35 C32 179.9(8) . . ?
N41 C42 C43 179.1(7) . . ?
C46 C43 C42 122.0(6) . . ?
C46 C43 C44 120.6(6) . . ?
C42 C43 C44 117.3(6) . . ?
N45 C44 C43 179.1(8) . . ?
C43 C46 C51 122.1(6) . . ?
C43 C46 C47 119.9(6) . . ?
C51 C46 C47 117.9(6) . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 120.6(6) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C52 C49 C50 121.4(6) . . ?
C52 C49 C48 119.7(6) . . ?
C50 C49 C48 118.9(6) . . ?
C51 C50 C49 121.1(6) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C46 120.8(6) . . ?
C50 C51 H51 119.6 . . ?
C46 C51 H51 119.6 . . ?
C49 C52 C55 121.3(7) . . ?
C49 C52 C53 122.0(6) . . ?
C55 C52 C53 116.7(6) . . ?
N54 C53 C52 178.4(8) . . ?
N56 C55 C52 178.7(9) . . ?
C74 N61 C70 113.1(6) . . ?
C74 N61 C62 111.1(6) . . ?
C70 N61 C62 109.4(6) . . ?
C74 N61 C66 106.9(5) . . ?
C70 N61 C66 109.3(5) . . ?
C62 N61 C66 106.8(5) . . ?
N61 C62 C63 113.8(6) . . ?
N61 C62 H62A 108.8 . . ?
C63 C62 H62A 108.8 . . ?
N61 C62 H62B 108.8 . . ?
C63 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C64 C63 C62 111.0(7) . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 C65 106.5(8) . . ?
C63 C64 H64A 110.4 . . ?
C65 C64 H64A 110.4 . . ?
C63 C64 H64B 110.4 . . ?
C65 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
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 113.6(6) . . ?
C67 C66 H66A 108.9 . . ?
N61 C66 H66A 108.9 . . ?
C67 C66 H66B 108.9 . . ?
N61 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C66 C67 C68 109.3(6) . . ?
C66 C67 H67A 109.8 . . ?
C68 C67 H67A 109.8 . . ?
C66 C67 H67B 109.8 . . ?
C68 C67 H67B 109.8 . . ?
H67A C67 H67B 108.3 . . ?
C69 C68 C67 112.1(7) . . ?
C69 C68 H68A 109.2 . . ?
C67 C68 H68A 109.2 . . ?
C69 C68 H68B 109.2 . . ?
C67 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
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 . . ?
N61 C70 C71 113.3(6) . . ?
N61 C70 H70A 108.9 . . ?
C71 C70 H70A 108.9 . . ?
N61 C70 H70B 108.9 . . ?
C71 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C72 C71 C70 108.2(6) . . ?
C72 C71 H71A 110.1 . . ?
C70 C71 H71A 110.1 . . ?
C72 C71 H71B 110.1 . . ?
C70 C71 H71B 110.1 . . ?
H71A C71 H71B 108.4 . . ?
C71 C72 C73 107.5(7) . . ?
C71 C72 H72A 110.2 . . ?
C73 C72 H72A 110.2 . . ?
C71 C72 H72B 110.2 . . ?
C73 C72 H72B 110.2 . . ?
H72A C72 H72B 108.5 . . ?
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 . . ?
N61 C74 C75 111.4(6) . . ?
N61 C74 H74A 109.3 . . ?
C75 C74 H74A 109.3 . . ?
N61 C74 H74B 109.3 . . ?
C75 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C76 C75 C74 108.5(8) . . ?
C76 C75 H75A 110.0 . . ?
C74 C75 H75A 110.0 . . ?
C76 C75 H75B 110.0 . . ?
C74 C75 H75B 110.0 . . ?
H75A C75 H75B 108.4 . . ?
C75 C76 C77 109.4(9) . . ?
C75 C76 H76A 109.8 . . ?
C77 C76 H76A 109.8 . . ?
C75 C76 H76B 109.8 . . ?
C77 C76 H76B 109.8 . . ?
H76A C76 H76B 108.2 . . ?
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
C4 C3 C6 C7 -178.5(5) . . . . ?
C2 C3 C6 C7 -0.7(8) . . . . ?
C4 C3 C6 C11 0.6(9) . . . . ?
C2 C3 C6 C11 178.4(5) . . . . ?
C3 C6 C7 C8 179.3(5) . . . . ?
C11 C6 C7 C8 0.2(8) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
C7 C8 C9 C12 -178.6(5) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C12 C9 C10 C11 178.5(6) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C9 C10 C11 C6 0.6(9) . . . . ?
C3 C6 C11 C10 -179.4(5) . . . . ?
C7 C6 C11 C10 -0.3(8) . . . . ?
C8 C9 C12 C13 1.0(9) . . . . ?
C10 C9 C12 C13 -178.2(6) . . . . ?
C8 C9 C12 C15 178.8(5) . . . . ?
C10 C9 C12 C15 -0.5(9) . . . . ?
C22 C23 C26 C27 1.9(9) . . . . ?
C24 C23 C26 C27 -178.7(5) . . . . ?
C22 C23 C26 C31 -176.1(6) . . . . ?
C24 C23 C26 C31 3.3(9) . . . . ?
C23 C26 C27 C28 -177.1(5) . . . . ?
C31 C26 C27 C28 1.0(8) . . . . ?
C26 C27 C28 C29 -1.1(8) . . . . ?
C27 C28 C29 C32 -180.0(5) . . . . ?
C27 C28 C29 C30 0.5(8) . . . . ?
C28 C29 C30 C31 0.2(8) . . . . ?
C32 C29 C30 C31 -179.3(5) . . . . ?
C29 C30 C31 C26 -0.3(8) . . . . ?
C23 C26 C31 C30 177.8(5) . . . . ?
C27 C26 C31 C30 -0.3(8) . . . . ?
C28 C29 C32 C35 -177.6(6) . . . . ?
C30 C29 C32 C35 1.9(8) . . . . ?
C28 C29 C32 C33 0.7(8) . . . . ?
C30 C29 C32 C33 -179.7(5) . . . . ?
C42 C43 C46 C51 179.8(5) . . . . ?
C44 C43 C46 C51 -0.3(9) . . . . ?
C42 C43 C46 C47 -0.2(9) . . . . ?
C44 C43 C46 C47 179.7(5) . . . . ?
C43 C46 C47 C48 -178.6(5) . . . . ?
C51 C46 C47 C48 1.4(8) . . . . ?
C46 C47 C48 C49 -1.9(8) . . . . ?
C47 C48 C49 C52 179.9(6) . . . . ?
C47 C48 C49 C50 1.4(8) . . . . ?
C52 C49 C50 C51 -178.9(5) . . . . ?
C48 C49 C50 C51 -0.4(8) . . . . ?
C49 C50 C51 C46 -0.1(8) . . . . ?
C43 C46 C51 C50 179.6(6) . . . . ?
C47 C46 C51 C50 -0.4(8) . . . . ?
C50 C49 C52 C55 -0.6(9) . . . . ?
C48 C49 C52 C55 -179.0(6) . . . . ?
C50 C49 C52 C53 179.6(6) . . . . ?
C48 C49 C52 C53 1.2(9) . . . . ?
C74 N61 C62 C63 -47.3(8) . . . . ?
C70 N61 C62 C63 -173.0(7) . . . . ?
C66 N61 C62 C63 68.9(8) . . . . ?
N61 C62 C63 C64 -179.0(7) . . . . ?
C62 C63 C64 C65 -178.4(7) . . . . ?
C74 N61 C66 C67 -175.0(6) . . . . ?
C70 N61 C66 C67 -52.3(7) . . . . ?
C62 N61 C66 C67 66.0(7) . . . . ?
N61 C66 C67 C68 -173.2(6) . . . . ?
C66 C67 C68 C69 179.7(8) . . . . ?
C74 N61 C70 C71 56.6(8) . . . . ?
C62 N61 C70 C71 -178.9(6) . . . . ?
C66 N61 C70 C71 -62.3(7) . . . . ?
N61 C70 C71 C72 180.0(6) . . . . ?
C70 C71 C72 C73 179.5(6) . . . . ?
C70 N61 C74 C75 58.4(8) . . . . ?
C62 N61 C74 C75 -65.2(7) . . . . ?
C66 N61 C74 C75 178.7(6) . . . . ?
N61 C74 C75 C76 164.3(7) . . . . ?
C74 C75 C76 C77 178.3(8) . . . . ?

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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HK303                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_chemical_name_common            Bu4N(TCNQ)3
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HK304
_database_code_depnum_ccdc_archive 'CCDC 2474553'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;University Rennes
France
;
_audit_update_record             
;
2025-07-21 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 17 fevrier 2025                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H8 Au N2 S10'
_chemical_formula_sum            'C12 H8 Au N2 S10'
_chemical_formula_weight         697.77
_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                   7.4349(8)
_cell_length_b                   34.610(4)
_cell_length_c                   7.9273(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.325(4)
_cell_angle_gamma                90
_cell_volume                     1947.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.7551
_cell_measurement_theta_max      27.4663
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.1134639
_diffrn_orient_matrix_UB_21      -0.0515631
_diffrn_orient_matrix_UB_31      -0.0657133
_diffrn_orient_matrix_UB_12      -0.0169698
_diffrn_orient_matrix_UB_22      -0.0173227
_diffrn_orient_matrix_UB_32      -0.0157084
_diffrn_orient_matrix_UB_13      0.0215150
_diffrn_orient_matrix_UB_23      0.0753848
_diffrn_orient_matrix_UB_33      -0.1063745


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

_exptl_crystal_description       stick
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1332
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    8.628
_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  0.706
_exptl_absorpt_correction_T_max  0.842

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Total number of scans:        5                                              #
#                                                                              #
# ....[fast scans included]:                                                   #
#    . Total number of frames :     1116                                       #
#    . Total length of scans  :   738.00 (deg.)                                #
#    . Mean rotation speed    :    85.16 sec./deg.                             #
#    . Total exposition time  :     13 h 48 min. [828 min.]                    #
#                                                                              #
#                                                                              #
# ....[fast scans excluded]:                                                   #
#    . Total number of frames :      756                                       #
#    . Total length of scans  :   378.00 (deg.)                                #
#    . Mean rotation speed    :   120.00 sec./deg.                             #
#    . Total exposition time  :     12 h 36 min. [756 min.]                    #
#                                                                              #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast    12.0  1.00    36.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@   12.0  1.00    36.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Phi     60.0  0.50    34.0   368  184.0    0.1    1.9  140.0  -24.0 150.0 #
#  4 Omega   60.0  0.50    34.0   194   97.0    0.1    2.7    0.0  -44.5 150.0 #
#  5 Omega   60.0  0.50    34.0   194   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     0.0253
_diffrn_reflns_av_r_equivalents  0.0421
_diffrn_reflns_number            29642
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.354
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_reflns_number_total             4461
_reflns_number_gt                4172
_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, 2024)'

#------------------------------------------------------------------------------#
#                            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)+(0.0019P)²+4.7224P] 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         4461
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0446
_refine_ls_wR_factor_gt          0.0438
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.123

#------------------------------------------------------------------------------#
#               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 0.81553(2) 0.41448(2) 0.24358(2) 0.01370(4) Uani 1 1 d . . . . .
S1 S 0.73802(15) 0.39483(3) -0.04652(12) 0.0211(2) Uani 1 1 d . . . . .
S2 S 0.93423(14) 0.35406(3) 0.33694(12) 0.0188(2) Uani 1 1 d . . . . .
S3 S 0.68513(14) 0.47377(3) 0.13613(12) 0.0186(2) Uani 1 1 d . . . . .
S4 S 0.88694(13) 0.43593(3) 0.53571(12) 0.01598(18) Uani 1 1 d . . . . .
S5 S 0.59387(13) 0.54120(3) 0.32766(12) 0.01586(18) Uani 1 1 d . . . . .
S6 S 0.78260(13) 0.50975(3) 0.67754(12) 0.01591(18) Uani 1 1 d . . . . .
S7 S 0.51629(13) 0.62082(3) 0.50177(12) 0.01685(19) Uani 1 1 d . . . . .
S8 S 0.70612(13) 0.59094(3) 0.85290(12) 0.01746(19) Uani 1 1 d . . . . .
S9 S 0.47735(16) 0.70104(3) 0.63509(13) 0.0242(2) Uani 1 1 d . . . . .
S10 S 0.69775(15) 0.66832(3) 1.02847(13) 0.0224(2) Uani 1 1 d . . . . .
C1 C 0.7994(5) 0.34600(11) -0.0264(5) 0.0178(8) Uani 1 1 d . . . . .
N2 N 0.7600(5) 0.32607(10) -0.1773(4) 0.0234(7) Uani 1 1 d . . . . .
C3 C 0.8111(6) 0.28900(12) -0.1641(5) 0.0244(9) Uani 1 1 d . . . . .
H3 H 0.785835 0.273858 -0.268544 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8994(6) 0.27200(12) -0.0035(5) 0.0235(9) Uani 1 1 d . . . . .
H4 H 0.935580 0.245636 -0.000971 0.028 Uiso 1 1 calc R U . . .
N5 N 0.9357(5) 0.29143(10) 0.1489(4) 0.0204(7) Uani 1 1 d . . . . .
C6 C 0.8864(5) 0.32859(11) 0.1377(5) 0.0155(7) Uani 1 1 d . . . . .
C7 C 0.7010(5) 0.49651(11) 0.3347(5) 0.0144(7) Uani 1 1 d . . . . .
C8 C 0.7867(5) 0.48137(11) 0.4973(5) 0.0157(7) Uani 1 1 d . . . . .
C9 C 0.6644(5) 0.54827(11) 0.5547(5) 0.0154(7) Uani 1 1 d . . . . .
C10 C 0.6325(5) 0.58268(11) 0.6275(5) 0.0143(7) Uani 1 1 d . . . . .
C11 C 0.5593(5) 0.65377(11) 0.6758(5) 0.0169(8) Uani 1 1 d . . . . .
C12 C 0.6309(7) 0.71948(14) 0.5146(7) 0.0374(12) Uani 1 1 d . . . . .
H12A H 0.762496 0.716073 0.585679 0.056 Uiso 1 1 calc R U . . .
H12B H 0.605277 0.747015 0.489903 0.056 Uiso 1 1 calc R U . . .
H12C H 0.608052 0.705358 0.403100 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6468(5) 0.63970(11) 0.8395(5) 0.0161(7) Uani 1 1 d . . . . .
C14 C 0.8129(6) 0.63489(13) 1.1981(5) 0.0268(9) Uani 1 1 d . . . . .
H14A H 0.726257 0.613790 1.201797 0.040 Uiso 1 1 calc R U . . .
H14B H 0.850943 0.648187 1.312380 0.040 Uiso 1 1 calc R U . . .
H14C H 0.924602 0.624361 1.173004 0.040 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 2.3009(10) . ?
Au1 S2 2.3045(10) . ?
Au1 S3 2.3204(10) . ?
Au1 S4 2.3374(9) . ?
S1 C1 1.746(4) . ?
S2 C6 1.750(4) . ?
S3 C7 1.732(4) . ?
S4 C8 1.728(4) . ?
S5 C7 1.733(4) . ?
S5 C9 1.735(4) . ?
S6 C9 1.729(4) . ?
S6 C8 1.742(4) . ?
S7 C10 1.723(4) . ?
S7 C11 1.744(4) . ?
S8 C10 1.730(4) . ?
S8 C13 1.740(4) . ?
S9 C11 1.742(4) . ?
S9 C12 1.809(5) . ?
S10 C13 1.741(4) . ?
S10 C14 1.787(4) . ?
C1 N2 1.335(5) . ?
C1 C6 1.405(5) . ?
N2 C3 1.333(5) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9500 . ?
C4 N5 1.338(5) . ?
C4 H4 0.9500 . ?
N5 C6 1.333(5) . ?
C7 C8 1.361(5) . ?
C9 C10 1.375(5) . ?
C11 C13 1.357(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 90.62(3) . . ?
S1 Au1 S3 86.65(3) . . ?
S2 Au1 S3 176.91(3) . . ?
S1 Au1 S4 178.20(3) . . ?
S2 Au1 S4 91.02(3) . . ?
S3 Au1 S4 91.70(3) . . ?
C1 S1 Au1 102.36(13) . . ?
C6 S2 Au1 102.22(13) . . ?
C7 S3 Au1 99.23(13) . . ?
C8 S4 Au1 98.95(12) . . ?
C7 S5 C9 95.66(18) . . ?
C9 S6 C8 95.91(18) . . ?
C10 S7 C11 95.80(18) . . ?
C10 S8 C13 95.79(18) . . ?
C11 S9 C12 100.9(2) . . ?
C13 S10 C14 102.22(19) . . ?
N2 C1 C6 121.7(4) . . ?
N2 C1 S1 115.9(3) . . ?
C6 C1 S1 122.4(3) . . ?
C3 N2 C1 116.5(3) . . ?
N2 C3 C4 121.9(4) . . ?
N2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N5 C4 C3 122.1(4) . . ?
N5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C6 N5 C4 116.6(3) . . ?
N5 C6 C1 121.1(3) . . ?
N5 C6 S2 116.6(3) . . ?
C1 C6 S2 122.3(3) . . ?
C8 C7 S3 124.9(3) . . ?
C8 C7 S5 117.1(3) . . ?
S3 C7 S5 118.0(2) . . ?
C7 C8 S4 125.0(3) . . ?
C7 C8 S6 116.2(3) . . ?
S4 C8 S6 118.7(2) . . ?
C10 C9 S6 123.6(3) . . ?
C10 C9 S5 121.4(3) . . ?
S6 C9 S5 114.9(2) . . ?
C9 C10 S7 122.7(3) . . ?
C9 C10 S8 122.4(3) . . ?
S7 C10 S8 114.9(2) . . ?
C13 C11 S9 123.8(3) . . ?
C13 C11 S7 116.4(3) . . ?
S9 C11 S7 119.7(2) . . ?
S9 C12 H12A 109.5 . . ?
S9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 S8 116.5(3) . . ?
C11 C13 S10 122.6(3) . . ?
S8 C13 S10 120.9(2) . . ?
S10 C14 H14A 109.5 . . ?
S10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 176.6(3) . . . . ?
Au1 S1 C1 C6 -3.9(4) . . . . ?
C6 C1 N2 C3 -1.3(6) . . . . ?
S1 C1 N2 C3 178.2(3) . . . . ?
C1 N2 C3 C4 0.2(6) . . . . ?
N2 C3 C4 N5 1.4(7) . . . . ?
C3 C4 N5 C6 -1.6(6) . . . . ?
C4 N5 C6 C1 0.5(5) . . . . ?
C4 N5 C6 S2 -179.9(3) . . . . ?
N2 C1 C6 N5 1.0(6) . . . . ?
S1 C1 C6 N5 -178.4(3) . . . . ?
N2 C1 C6 S2 -178.6(3) . . . . ?
S1 C1 C6 S2 2.0(5) . . . . ?
Au1 S2 C6 N5 -178.4(3) . . . . ?
Au1 S2 C6 C1 1.2(3) . . . . ?
Au1 S3 C7 C8 5.5(4) . . . . ?
Au1 S3 C7 S5 -172.34(18) . . . . ?
C9 S5 C7 C8 3.8(3) . . . . ?
C9 S5 C7 S3 -178.2(2) . . . . ?
S3 C7 C8 S4 -2.8(5) . . . . ?
S5 C7 C8 S4 175.1(2) . . . . ?
S3 C7 C8 S6 -179.5(2) . . . . ?
S5 C7 C8 S6 -1.7(4) . . . . ?
Au1 S4 C8 C7 -1.8(4) . . . . ?
Au1 S4 C8 S6 174.91(19) . . . . ?
C9 S6 C8 C7 -1.3(3) . . . . ?
C9 S6 C8 S4 -178.3(2) . . . . ?
C8 S6 C9 C10 -174.0(3) . . . . ?
C8 S6 C9 S5 3.9(2) . . . . ?
C7 S5 C9 C10 173.3(3) . . . . ?
C7 S5 C9 S6 -4.6(2) . . . . ?
S6 C9 C10 S7 179.3(2) . . . . ?
S5 C9 C10 S7 1.6(5) . . . . ?
S6 C9 C10 S8 -0.7(5) . . . . ?
S5 C9 C10 S8 -178.4(2) . . . . ?
C11 S7 C10 C9 -172.5(3) . . . . ?
C11 S7 C10 S8 7.5(2) . . . . ?
C13 S8 C10 C9 172.7(3) . . . . ?
C13 S8 C10 S7 -7.3(2) . . . . ?
C12 S9 C11 C13 113.7(4) . . . . ?
C12 S9 C11 S7 -70.5(3) . . . . ?
C10 S7 C11 C13 -4.9(3) . . . . ?
C10 S7 C11 S9 179.0(2) . . . . ?
S9 C11 C13 S8 176.5(2) . . . . ?
S7 C11 C13 S8 0.6(4) . . . . ?
S9 C11 C13 S10 -3.2(5) . . . . ?
S7 C11 C13 S10 -179.1(2) . . . . ?
C10 S8 C13 C11 4.0(3) . . . . ?
C10 S8 C13 S10 -176.3(2) . . . . ?
C14 S10 C13 C11 -179.2(3) . . . . ?
C14 S10 C13 S8 1.1(3) . . . . ?

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

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



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR HK304                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_chemical_name_common            '[Au(BMT-TTFS2)(pzdt)]'
_exptl_crystal_recrystallization_method electrocrystallization
