# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_PPh4AuMethiazds2
_database_code_depnum_ccdc_archive 'CCDC 2088087'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes
France
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-08-08 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of diffraction experiment: 29 mai 2020                                  #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H6 Au N2 S4 Se4, C24 H20 P'
_chemical_formula_sum            'C32 H26 Au N2 P S4 Se4'
_chemical_formula_weight         1110.56
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   10.7225(3)
_cell_length_b                   19.7086(5)
_cell_length_c                   16.5545(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.7380(10)
_cell_angle_gamma                90
_cell_volume                     3447.98(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.3508
_cell_measurement_theta_max      27.4868
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0704299
_diffrn_orient_matrix_UB_21      0.0594225
_diffrn_orient_matrix_UB_31      0.0215081
_diffrn_orient_matrix_UB_12      -0.0048048
_diffrn_orient_matrix_UB_22      0.0120591
_diffrn_orient_matrix_UB_32      -0.0490507
_diffrn_orient_matrix_UB_13      -0.0476501
_diffrn_orient_matrix_UB_23      -0.0382546
_diffrn_orient_matrix_UB_33      -0.0047373


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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2104
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    8.805
_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  0.606
_exptl_absorpt_correction_T_max  0.735

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        2                                        #
# Total number of frames [*] :      720                                        #
# Total length of scans  [*] :   360.00 (deg.)                                 #
# Rotation speed         [*] :   120.00 sec./deg.                              #
# Total exposition time  [*] :     12 h   0.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Phi      60.0   0.50     34.0     720   0.27 270.94 360.00  23.00 150.00  #
#  2 Fast     10.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           55.0
_diffrn_reflns_av_uneti/neti     0.0290
_diffrn_reflns_av_r_equivalents  0.0460
_diffrn_reflns_number            51928
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.111
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             8147
_reflns_number_gt                7090
_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-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+49.7899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8147
_refine_ls_number_parameters     417
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_restrained_S_all      1.239
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.674
_refine_diff_density_min         -3.611
_refine_diff_density_rms         0.660

#------------------------------------------------------------------------------#
#               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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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 -0.00079(3) 0.67658(2) 0.16579(2) 0.03207(10) Uani 1 1 d . . . . .
C1A C 0.2923(8) 0.7322(4) 0.1957(5) 0.0204(9) Uani 0.8535(13) 1 d D . P A 1
C2A C 0.2386(9) 0.7706(5) 0.2495(6) 0.0204(9) Uani 0.8535(13) 1 d D . P A 1
C3A C 0.4482(8) 0.8022(5) 0.2903(6) 0.0219(13) Uani 0.8535(13) 1 d D . P A 1
C4A C 0.3016(10) 0.8522(7) 0.3661(8) 0.035(2) Uani 0.8535(13) 1 d D . P A 1
H4A1 H 0.210408 0.853097 0.366710 0.052 Uiso 0.8535(13) 1 calc R U P A 1
H4A2 H 0.346035 0.834488 0.418421 0.052 Uiso 0.8535(13) 1 calc R U P A 1
H4A3 H 0.331270 0.898368 0.357874 0.052 Uiso 0.8535(13) 1 calc R U P A 1
N1A N 0.3265(7) 0.8098(4) 0.3011(4) 0.0202(10) Uani 0.8535(13) 1 d D . P A 1
S1A S 0.4551(3) 0.74627(17) 0.21040(18) 0.0262(6) Uani 0.8535(13) 1 d . . P A 1
S2A S 0.5769(4) 0.8383(3) 0.3460(3) 0.0333(9) Uani 0.8535(13) 1 d . . P A 1
Se1A Se 0.20779(9) 0.66924(5) 0.11984(6) 0.0242(2) Uani 0.8535(13) 1 d . . P A
1
Se2A Se 0.06596(9) 0.76915(5) 0.25781(6) 0.0261(2) Uani 0.8535(13) 1 d . . P A
1
C1B C 0.257(5) 0.764(3) 0.232(3) 0.0204(9) Uani 0.1465(13) 1 d D . P A 2
C2B C 0.180(3) 0.794(2) 0.280(2) 0.0204(9) Uani 0.1465(13) 1 d D . P A 2
C3B C 0.413(5) 0.819(2) 0.317(2) 0.0219(13) Uani 0.1465(13) 1 d D . P A 2
C4B C 0.471(6) 0.738(4) 0.217(5) 0.035(2) Uani 0.1465(13) 1 d D . P A 2
H4B1 H 0.556831 0.751999 0.241147 0.052 Uiso 0.1465(13) 1 calc R U P A 2
H4B2 H 0.461690 0.688996 0.225223 0.052 Uiso 0.1465(13) 1 calc R U P A 2
H4B3 H 0.456547 0.747666 0.157909 0.052 Uiso 0.1465(13) 1 calc R U P A 2
N1B N 0.381(2) 0.7738(18) 0.255(2) 0.0202(10) Uani 0.1465(13) 1 d D . P A 2
S1B S 0.2747(16) 0.8460(11) 0.3580(13) 0.0262(6) Uani 0.1465(13) 1 d . . P A 2
S2B S 0.555(3) 0.848(2) 0.358(2) 0.0333(9) Uani 0.1465(13) 1 d . . P A 2
Se1B Se 0.1992(5) 0.6893(3) 0.1541(4) 0.0242(2) Uani 0.1465(13) 1 d . . P A 2
Se2B Se 0.0176(7) 0.7866(3) 0.2687(4) 0.0242(2) Uani 0.1465(13) 1 d . . P A 2
C5A C -0.2855(8) 0.6102(4) 0.1524(5) 0.0204(9) Uani 0.8535(13) 1 d D . P A 1
C6A C -0.2296(8) 0.5689(5) 0.1067(5) 0.0204(9) Uani 0.8535(13) 1 d D . P A 1
C7A C -0.4079(9) 0.5031(5) 0.1093(6) 0.0219(13) Uani 0.8535(13) 1 d D . P A 1
C8A C -0.2556(13) 0.4602(7) 0.0290(8) 0.035(2) Uani 0.8535(13) 1 d D . P A 1
H8A1 H -0.172694 0.473602 0.016829 0.052 Uiso 0.8535(13) 1 calc R U P A 1
H8A2 H -0.248997 0.415572 0.055370 0.052 Uiso 0.8535(13) 1 calc R U P A 1
H8A3 H -0.316861 0.458108 -0.022093 0.052 Uiso 0.8535(13) 1 calc R U P A 1
N2A N -0.2966(7) 0.5088(3) 0.0825(4) 0.0202(10) Uani 0.8535(13) 1 d D . P A 1
S3A S -0.4314(2) 0.57597(13) 0.16602(15) 0.0249(5) Uani 0.8535(13) 1 d D . P A
1
S4A S -0.5128(8) 0.4391(5) 0.0974(5) 0.0232(10) Uani 0.8535(13) 1 d . . P A 1
Se3A Se -0.21390(9) 0.68918(5) 0.20507(7) 0.0289(2) Uani 0.8535(13) 1 d . . P A
1
Se4A Se -0.06235(10) 0.57958(6) 0.08167(6) 0.0276(2) Uani 0.8535(13) 1 d . . P
A 1
C5B C -0.258(4) 0.5768(15) 0.125(3) 0.0204(9) Uani 0.1465(13) 1 d D . P A 2
C6B C -0.182(3) 0.543(2) 0.084(2) 0.0204(9) Uani 0.1465(13) 1 d D . P A 2
C7B C -0.389(6) 0.4883(19) 0.093(4) 0.0219(13) Uani 0.1465(13) 1 d D . P A 2
C8B C -0.473(4) 0.584(3) 0.159(4) 0.035(2) Uani 0.1465(13) 1 d D . P A 2
H8B1 H -0.441336 0.628221 0.182178 0.052 Uiso 0.1465(13) 1 calc R U P A 2
H8B2 H -0.543582 0.591961 0.114220 0.052 Uiso 0.1465(13) 1 calc R U P A 2
H8B3 H -0.501107 0.556914 0.201753 0.052 Uiso 0.1465(13) 1 calc R U P A 2
N2B N -0.374(2) 0.5499(16) 0.129(2) 0.0202(10) Uani 0.1465(13) 1 d D . P A 2
S3B S -0.263(2) 0.4653(10) 0.0491(12) 0.0249(5) Uani 0.1465(13) 1 d D . P A 2
S4B S -0.500(6) 0.435(3) 0.087(4) 0.0232(10) Uani 0.1465(13) 1 d . . P A 2
Se3B Se -0.0176(7) 0.5617(3) 0.0645(4) 0.0289(2) Uani 0.1465(13) 1 d . . P A 2
Se4B Se -0.2074(5) 0.6626(4) 0.1730(4) 0.0276(2) Uani 0.1465(13) 1 d . . P A 2
P1 P 0.73277(17) 0.58758(9) 0.48903(11) 0.0170(3) Uani 1 1 d . . . . .
C11 C 0.5780(7) 0.6252(4) 0.4595(4) 0.0179(13) Uani 1 1 d . . . . .
C12 C 0.4977(7) 0.6020(4) 0.3908(4) 0.0216(14) Uani 1 1 d . . . . .
H12 H 0.523446 0.566513 0.358413 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3781(7) 0.6316(4) 0.3696(4) 0.0234(15) Uani 1 1 d . . . . .
H13 H 0.323635 0.617595 0.321135 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3389(7) 0.6810(4) 0.4186(5) 0.0228(15) Uani 1 1 d . . . . .
H14 H 0.255477 0.698760 0.405970 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4212(7) 0.7048(4) 0.4864(5) 0.0243(15) Uani 1 1 d . . . . .
H15 H 0.394801 0.739925 0.519042 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5416(7) 0.6779(4) 0.5067(5) 0.0233(15) Uani 1 1 d . . . . .
H16 H 0.598686 0.695071 0.552286 0.028 Uiso 1 1 calc R U . . .
C17 C 0.8487(7) 0.6528(4) 0.4875(4) 0.0189(14) Uani 1 1 d . . . . .
C18 C 0.8149(7) 0.7121(4) 0.4430(5) 0.0284(17) Uani 1 1 d . . . . .
H18 H 0.732200 0.716836 0.412222 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9022(8) 0.7638(5) 0.4440(6) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.878631 0.804236 0.414059 0.043 Uiso 1 1 calc R U . . .
C20 C 1.0231(8) 0.7576(4) 0.4880(5) 0.0294(17) Uani 1 1 d . . . . .
H20 H 1.082088 0.793607 0.488799 0.035 Uiso 1 1 calc R U . . .
C21 C 1.0574(8) 0.6984(4) 0.5308(5) 0.0315(18) Uani 1 1 d . . . . .
H21 H 1.141123 0.693753 0.560099 0.038 Uiso 1 1 calc R U . . .
C22 C 0.9716(8) 0.6456(4) 0.5317(5) 0.0266(16) Uani 1 1 d . . . . .
H22 H 0.995892 0.605335 0.561769 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7500(7) 0.5210(3) 0.4183(4) 0.0182(13) Uani 1 1 d . . . . .
C24 C 0.6887(7) 0.4597(4) 0.4260(5) 0.0244(16) Uani 1 1 d . . . . .
H24 H 0.646565 0.452038 0.471219 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6896(8) 0.4097(4) 0.3667(5) 0.0297(17) Uani 1 1 d . . . . .
H25 H 0.646941 0.368018 0.371445 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7516(8) 0.4198(4) 0.3013(5) 0.0281(17) Uani 1 1 d . . . . .
H26 H 0.751185 0.385336 0.261089 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8150(8) 0.4808(4) 0.2944(5) 0.0275(17) Uani 1 1 d . . . . .
H27 H 0.860150 0.487485 0.250347 0.033 Uiso 1 1 calc R U . . .
C28 C 0.8119(7) 0.5321(4) 0.3521(4) 0.0227(15) Uani 1 1 d . . . . .
H28 H 0.852042 0.574334 0.346327 0.027 Uiso 1 1 calc R U . . .
C29 C 0.7471(7) 0.5504(3) 0.5894(4) 0.0186(14) Uani 1 1 d . . . . .
C30 C 0.6626(7) 0.5650(4) 0.6411(5) 0.0232(15) Uani 1 1 d . . . . .
H30 H 0.592519 0.593730 0.622451 0.028 Uiso 1 1 calc R U . . .
C31 C 0.6774(9) 0.5387(4) 0.7197(5) 0.0306(18) Uani 1 1 d . . . . .
H31 H 0.618154 0.548763 0.754609 0.037 Uiso 1 1 calc R U . . .
C32 C 0.7813(9) 0.4970(4) 0.7465(5) 0.0332(19) Uani 1 1 d . . . . .
H32 H 0.794304 0.479606 0.800754 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8659(8) 0.4808(4) 0.6947(5) 0.0305(18) Uani 1 1 d . . . . .
H33 H 0.935564 0.451701 0.713148 0.037 Uiso 1 1 calc R U . . .
C34 C 0.8486(7) 0.5069(4) 0.6160(5) 0.0280(17) Uani 1 1 d . . . . .
H34 H 0.905753 0.495327 0.580163 0.034 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 Se1B 2.200(6) . ?
Au1 Se4B 2.256(6) . ?
Au1 Se4A 2.3913(11) . ?
Au1 Se2A 2.4068(11) . ?
Au1 Se1A 2.4854(10) . ?
Au1 Se3A 2.4918(11) . ?
Au1 Se2B 2.744(6) . ?
Au1 Se3B 2.805(7) . ?
C1A C2A 1.368(12) . ?
C1A S1A 1.743(9) . ?
C1A Se1A 1.885(8) . ?
C2A N1A 1.394(12) . ?
C2A Se2A 1.880(10) . ?
C3A N1A 1.355(10) . ?
C3A S2A 1.683(10) . ?
C3A S1A 1.732(10) . ?
C4A N1A 1.423(11) . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C1B N1B 1.34(6) . ?
C1B C2B 1.368(13) . ?
C1B Se1B 1.99(5) . ?
C2B Se2B 1.73(3) . ?
C2B S1B 1.81(5) . ?
C3B N1B 1.355(11) . ?
C3B S2B 1.67(6) . ?
C3B S1B 1.81(6) . ?
C4B N1B 1.423(11) . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5A C6A 1.323(13) . ?
C5A S3A 1.754(9) . ?
C5A Se3A 1.883(8) . ?
C6A N2A 1.407(11) . ?
C6A Se4A 1.919(8) . ?
C7A N2A 1.347(11) . ?
C7A S4A 1.679(14) . ?
C7A S3A 1.757(10) . ?
C8A N2A 1.423(11) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C5B C6B 1.323(13) . ?
C5B N2B 1.36(4) . ?
C5B Se4B 1.91(2) . ?
C6B S3B 1.82(4) . ?
C6B Se3B 1.88(3) . ?
C7B N2B 1.347(11) . ?
C7B S4B 1.58(8) . ?
C7B S3B 1.70(6) . ?
C8B N2B 1.423(11) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
P1 C23 1.789(7) . ?
P1 C17 1.791(7) . ?
P1 C29 1.799(7) . ?
P1 C11 1.807(7) . ?
C11 C12 1.383(10) . ?
C11 C16 1.395(10) . ?
C12 C13 1.399(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.396(10) . ?
C17 C22 1.402(10) . ?
C18 C19 1.382(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.390(10) . ?
C23 C24 1.392(10) . ?
C24 C25 1.392(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(11) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.378(11) . ?
C29 C34 1.397(10) . ?
C30 C31 1.384(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(11) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1B Au1 Se4B 178.0(2) . . ?
Se4A Au1 Se2A 176.21(4) . . ?
Se4A Au1 Se1A 87.09(4) . . ?
Se2A Au1 Se1A 92.93(3) . . ?
Se4A Au1 Se3A 93.25(4) . . ?
Se2A Au1 Se3A 86.96(4) . . ?
Se1A Au1 Se3A 176.47(4) . . ?
Se1B Au1 Se2B 89.8(2) . . ?
Se4B Au1 Se2B 91.8(2) . . ?
Se1B Au1 Se3B 90.2(2) . . ?
Se4B Au1 Se3B 88.2(2) . . ?
Se2B Au1 Se3B 178.34(18) . . ?
C2A C1A S1A 110.1(7) . . ?
C2A C1A Se1A 126.2(7) . . ?
S1A C1A Se1A 123.7(5) . . ?
C1A C2A N1A 113.0(8) . . ?
C1A C2A Se2A 124.6(7) . . ?
N1A C2A Se2A 122.4(6) . . ?
N1A C3A S2A 126.8(7) . . ?
N1A C3A S1A 109.8(6) . . ?
S2A C3A S1A 123.4(5) . . ?
N1A C4A H4A1 109.5 . . ?
N1A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
N1A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C3A N1A C2A 115.1(7) . . ?
C3A N1A C4A 118.3(8) . . ?
C2A N1A C4A 126.5(8) . . ?
C3A S1A C1A 92.1(4) . . ?
C1A Se1A Au1 96.6(3) . . ?
C2A Se2A Au1 99.0(3) . . ?
N1B C1B C2B 117(4) . . ?
N1B C1B Se1B 118(2) . . ?
C2B C1B Se1B 123(4) . . ?
C1B C2B Se2B 126(4) . . ?
C1B C2B S1B 110(3) . . ?
Se2B C2B S1B 124(2) . . ?
N1B C3B S2B 129(4) . . ?
N1B C3B S1B 112(3) . . ?
S2B C3B S1B 120(2) . . ?
N1B C4B H4B1 109.5 . . ?
N1B C4B H4B2 109.4 . . ?
H4B1 C4B H4B2 109.5 . . ?
N1B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C1B N1B C3B 114(3) . . ?
C1B N1B C4B 122(4) . . ?
C3B N1B C4B 124(5) . . ?
C3B S1B C2B 87.6(17) . . ?
C1B Se1B Au1 103.1(12) . . ?
C2B Se2B Au1 95.8(14) . . ?
C6A C5A S3A 109.7(6) . . ?
C6A C5A Se3A 125.9(7) . . ?
S3A C5A Se3A 124.2(5) . . ?
C5A C6A N2A 115.0(7) . . ?
C5A C6A Se4A 125.9(7) . . ?
N2A C6A Se4A 118.8(6) . . ?
N2A C7A S4A 129.6(8) . . ?
N2A C7A S3A 108.9(7) . . ?
S4A C7A S3A 121.5(5) . . ?
N2A C8A H8A1 109.5 . . ?
N2A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
N2A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A N2A C6A 114.5(7) . . ?
C7A N2A C8A 122.2(9) . . ?
C6A N2A C8A 123.1(9) . . ?
C5A S3A C7A 92.0(4) . . ?
C5A Se3A Au1 96.7(3) . . ?
C6A Se4A Au1 97.9(3) . . ?
C6B C5B N2B 119(3) . . ?
C6B C5B Se4B 120(3) . . ?
N2B C5B Se4B 121.8(18) . . ?
C5B C6B S3B 106(2) . . ?
C5B C6B Se3B 132(4) . . ?
S3B C6B Se3B 121.3(18) . . ?
N2B C7B S4B 132(5) . . ?
N2B C7B S3B 112(4) . . ?
S4B C7B S3B 116(3) . . ?
N2B C8B H8B1 109.5 . . ?
N2B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
N2B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7B N2B C5B 112(3) . . ?
C7B N2B C8B 123(4) . . ?
C5B N2B C8B 125(4) . . ?
C7B S3B C6B 90.6(17) . . ?
C6B Se3B Au1 91.0(12) . . ?
C5B Se4B Au1 107.5(11) . . ?
C23 P1 C17 111.6(3) . . ?
C23 P1 C29 107.7(3) . . ?
C17 P1 C29 110.8(3) . . ?
C23 P1 C11 108.4(3) . . ?
C17 P1 C11 108.1(3) . . ?
C29 P1 C11 110.3(3) . . ?
C12 C11 C16 120.8(7) . . ?
C12 C11 P1 120.2(6) . . ?
C16 C11 P1 119.0(5) . . ?
C11 C12 C13 119.0(7) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.0(7) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 119.2(7) . . ?
C15 C16 H16 120.4 . . ?
C11 C16 H16 120.4 . . ?
C18 C17 C22 119.8(7) . . ?
C18 C17 P1 119.3(6) . . ?
C22 C17 P1 120.9(6) . . ?
C19 C18 C17 119.8(8) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.9(8) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.4(8) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 121.2(8) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 119.0(7) . . ?
C21 C22 H22 120.5 . . ?
C17 C22 H22 120.5 . . ?
C28 C23 C24 120.3(7) . . ?
C28 C23 P1 121.1(6) . . ?
C24 C23 P1 118.3(6) . . ?
C25 C24 C23 119.4(7) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 121.0(8) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.7(7) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C23 C28 C27 119.8(7) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C34 119.4(7) . . ?
C30 C29 P1 121.8(6) . . ?
C34 C29 P1 118.8(6) . . ?
C29 C30 C31 121.5(7) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 118.6(8) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C33 C32 C31 120.7(7) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.9(8) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 119.9(8) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?

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

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


####################################################################### 
# 
# 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_NET4AUMethazds2
_database_code_depnum_ccdc_archive 'CCDC 2088088'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes
France
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-08-08 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 13 octobre 2017                                          #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H6 Au N2 S4 Se4, C8 H20 N'
_chemical_formula_sum            'C16 H26 Au N3 S4 Se4'
_chemical_formula_weight         901.44
_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                   7.5529(11)
_cell_length_b                   27.483(5)
_cell_length_c                   12.3490(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.562(6)
_cell_angle_gamma                90
_cell_volume                     2555.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.53
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      0.0666522
_diffrn_orient_matrix_UB_21      0.0003226
_diffrn_orient_matrix_UB_31      0.1148843
_diffrn_orient_matrix_UB_12      0.0113113
_diffrn_orient_matrix_UB_22      -0.0339739
_diffrn_orient_matrix_UB_32      -0.0064670
_diffrn_orient_matrix_UB_13      0.0686062
_diffrn_orient_matrix_UB_23      0.0290121
_diffrn_orient_matrix_UB_33      -0.0324149


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

_exptl_crystal_description       stick
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1688
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    11.792
_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  0.284
_exptl_absorpt_correction_T_max  0.493

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :  3                                              #
# Total length of scans  [*] :   231.50 (deg.)                                 #
# Total number of frames [*] :      463                                        #
#  [*] fast scan not included                                                  #
#                                                                              #
# Option                     : shutterless mode                                #
#                                                                              #
#     Scan Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      30.0   0.50     34.0     384   0.27 270.94 284.00  23.00 283.96  #
#  2 Omega    30.0   0.50     34.0      79   0.63 323.96 195.36  67.75 282.95  #
#  3 Fast      3.0   1.00     50.0     180   0.00 360.00   0.00  54.74 284.80  #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0479
_diffrn_reflns_av_r_equivalents  0.0511
_diffrn_reflns_number            22161
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.965
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             5819
_reflns_number_gt                4716
_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-2016_6 (Sheldrick, 2016)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+119.9804P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5819
_refine_ls_number_parameters     259
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.2020
_refine_ls_wR_factor_gt          0.1946
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.221
_refine_diff_density_min         -2.338
_refine_diff_density_rms         0.265

#------------------------------------------------------------------------------#
#               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'
Se Se -0.0929 2.2259 '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 0.67557(10) 0.42941(3) 0.52013(5) 0.0428(2) Uani 1 1 d . . . . .
N1 N 0.5550(18) 0.3158(6) 0.2461(12) 0.047(4) Uani 1 1 d D . . . .
N2 N 0.5002(18) 0.5251(5) 0.8067(11) 0.039(3) Uani 1 1 d . . . . .
S1 S 0.8771(8) 0.3275(2) 0.2186(5) 0.0613(13) Uani 1 1 d . . . . .
S2 S 0.6501(9) 0.2587(2) 0.0805(5) 0.0660(15) Uani 1 1 d . . . . .
S3 S 0.8184(6) 0.55402(18) 0.8070(4) 0.0495(11) Uani 1 1 d . . . . .
S4 S 0.5658(8) 0.5926(2) 0.9617(5) 0.0638(14) Uani 1 1 d . . . . .
Se1 Se 0.4603(3) 0.37640(8) 0.42389(17) 0.0575(5) Uani 1 1 d . . . . .
Se2 Se 0.9169(3) 0.40332(8) 0.41234(17) 0.0562(5) Uani 1 1 d . . . . .
Se3 Se 0.4427(2) 0.45363(7) 0.63535(16) 0.0489(4) Uani 1 1 d . . . . .
Se4 Se 0.8936(2) 0.48365(8) 0.61226(15) 0.0497(5) Uani 1 1 d . . . . .
C1 C 0.628(3) 0.3491(6) 0.3269(12) 0.053(6) Uani 1 1 d D . . . .
C2 C 0.788(3) 0.3607(8) 0.3253(16) 0.058(5) Uani 1 1 d D . . . .
C3 C 0.674(3) 0.2993(7) 0.1808(16) 0.055(5) Uani 1 1 d . . . . .
C4 C 0.382(2) 0.3012(7) 0.2336(16) 0.054(5) Uani 1 1 d D . . . .
H4A H 0.310871 0.326407 0.194879 0.082 Uiso 1 1 calc R U . . .
H4B H 0.338320 0.295806 0.305192 0.082 Uiso 1 1 calc R U . . .
H4C H 0.373739 0.270849 0.191837 0.082 Uiso 1 1 calc R U . . .
C5 C 0.741(3) 0.5097(6) 0.7127(12) 0.045(4) Uani 1 1 d . . . . .
C6 C 0.583(2) 0.4987(6) 0.7213(11) 0.035(3) Uani 1 1 d . . . . .
C7 C 0.612(2) 0.5555(6) 0.8608(13) 0.043(4) Uani 1 1 d . . . . .
C8 C 0.322(2) 0.5188(8) 0.8306(16) 0.052(5) Uani 1 1 d . . . . .
H8A H 0.318119 0.509125 0.906724 0.078 Uiso 1 1 calc R U . . .
H8B H 0.266095 0.493502 0.783448 0.078 Uiso 1 1 calc R U . . .
H8C H 0.257172 0.549505 0.818100 0.078 Uiso 1 1 calc R U . . .
N11 N 0.9498(17) 0.3431(5) 0.8344(11) 0.039(3) Uani 1 1 d . . . . .
C11 C 1.100(3) 0.3596(8) 0.7710(16) 0.059(5) Uani 1 1 d . . . . .
H11A H 1.209373 0.360207 0.820721 0.071 Uiso 1 1 calc R U . . .
H11B H 1.075412 0.393532 0.747133 0.071 Uiso 1 1 calc R U . . .
C12 C 1.137(3) 0.3298(9) 0.6716(16) 0.071(6) Uani 1 1 d . . . . .
H12A H 1.157804 0.295779 0.692945 0.106 Uiso 1 1 calc R U . . .
H12B H 1.242885 0.342640 0.640277 0.106 Uiso 1 1 calc R U . . .
H12C H 1.035122 0.331707 0.617649 0.106 Uiso 1 1 calc R U . . .
C13 C 0.940(3) 0.3744(7) 0.9343(15) 0.052(5) Uani 1 1 d . . . . .
H13A H 0.845062 0.361459 0.976894 0.063 Uiso 1 1 calc R U . . .
H13B H 1.053712 0.371046 0.979592 0.063 Uiso 1 1 calc R U . . .
C14 C 0.906(4) 0.4274(8) 0.9145(19) 0.075(7) Uani 1 1 d . . . . .
H14A H 0.997978 0.440724 0.871340 0.113 Uiso 1 1 calc R U . . .
H14B H 0.908510 0.444477 0.984243 0.113 Uiso 1 1 calc R U . . .
H14C H 0.789297 0.431579 0.875064 0.113 Uiso 1 1 calc R U . . .
C15 C 0.970(3) 0.2905(7) 0.8683(17) 0.058(5) Uani 1 1 d . . . . .
H15A H 0.961916 0.269916 0.802352 0.070 Uiso 1 1 calc R U . . .
H15B H 0.870390 0.281619 0.911703 0.070 Uiso 1 1 calc R U . . .
C16 C 1.144(4) 0.2791(10) 0.9346(19) 0.086(8) Uani 1 1 d . . . . .
H16A H 1.241343 0.297166 0.904954 0.129 Uiso 1 1 calc R U . . .
H16B H 1.168440 0.244127 0.931163 0.129 Uiso 1 1 calc R U . . .
H16C H 1.135045 0.288698 1.010412 0.129 Uiso 1 1 calc R U . . .
C17 C 0.775(2) 0.3488(8) 0.7592(15) 0.052(5) Uani 1 1 d . . . . .
H17A H 0.764854 0.383019 0.734739 0.062 Uiso 1 1 calc R U . . .
H17B H 0.783920 0.328201 0.694013 0.062 Uiso 1 1 calc R U . . .
C18 C 0.609(3) 0.3350(9) 0.8128(18) 0.069(6) Uani 1 1 d . . . . .
H18A H 0.602851 0.299489 0.819150 0.103 Uiso 1 1 calc R U . . .
H18B H 0.504744 0.346873 0.768595 0.103 Uiso 1 1 calc R U . . .
H18C H 0.612878 0.349629 0.885256 0.103 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 Se1 2.423(2) . ?
Au1 Se4 2.435(2) . ?
Au1 Se3 2.441(2) . ?
Au1 Se2 2.448(2) . ?
N1 C4 1.361(15) . ?
N1 C3 1.33(2) . ?
N1 C1 1.43(2) . ?
N2 C7 1.33(2) . ?
N2 C8 1.41(2) . ?
N2 C6 1.46(2) . ?
S1 C3 1.75(2) . ?
S1 C2 1.780(19) . ?
S2 C3 1.67(2) . ?
S3 C7 1.739(19) . ?
S3 C5 1.753(16) . ?
S4 C7 1.669(18) . ?
Se1 C1 1.96(2) . ?
Se2 C2 1.82(2) . ?
Se3 C6 1.897(17) . ?
Se4 C5 1.896(19) . ?
C1 C2 1.251(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.25(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N11 C11 1.50(2) . ?
N11 C15 1.51(2) . ?
N11 C13 1.51(2) . ?
N11 C17 1.56(2) . ?
C11 C12 1.52(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.49(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.52(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.51(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
Se1 Au1 Se4 178.47(8) . . ?
Se1 Au1 Se3 87.91(7) . . ?
Se4 Au1 Se3 93.01(7) . . ?
Se1 Au1 Se2 93.25(8) . . ?
Se4 Au1 Se2 85.88(7) . . ?
Se3 Au1 Se2 177.21(8) . . ?
C4 N1 C3 121.2(17) . . ?
C4 N1 C1 125.3(16) . . ?
C3 N1 C1 113.5(16) . . ?
C7 N2 C8 123.4(15) . . ?
C7 N2 C6 112.6(14) . . ?
C8 N2 C6 124.0(15) . . ?
C3 S1 C2 92.8(10) . . ?
C7 S3 C5 90.7(9) . . ?
C1 Se1 Au1 95.2(5) . . ?
C2 Se2 Au1 97.0(6) . . ?
C6 Se3 Au1 96.3(5) . . ?
C5 Se4 Au1 96.6(6) . . ?
C2 C1 N1 118.0(19) . . ?
C2 C1 Se1 125.6(14) . . ?
N1 C1 Se1 116.2(14) . . ?
C1 C2 S1 107.7(18) . . ?
C1 C2 Se2 128.9(15) . . ?
S1 C2 Se2 123.3(11) . . ?
N1 C3 S2 129.6(17) . . ?
N1 C3 S1 107.9(14) . . ?
S2 C3 S1 122.5(12) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 S3 112.3(14) . . ?
C6 C5 Se4 126.9(13) . . ?
S3 C5 Se4 120.7(11) . . ?
C5 C6 N2 114.2(15) . . ?
C5 C6 Se3 127.2(13) . . ?
N2 C6 Se3 118.6(12) . . ?
N2 C7 S4 126.5(14) . . ?
N2 C7 S3 110.3(12) . . ?
S4 C7 S3 123.2(11) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 N11 C15 111.7(15) . . ?
C11 N11 C13 109.9(14) . . ?
C15 N11 C13 109.2(14) . . ?
C11 N11 C17 107.3(14) . . ?
C15 N11 C17 109.0(14) . . ?
C13 N11 C17 109.7(13) . . ?
N11 C11 C12 117.0(18) . . ?
N11 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
N11 C11 H11B 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N11 116.1(16) . . ?
C14 C13 H13A 108.3 . . ?
N11 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
N11 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N11 C15 C16 114.3(19) . . ?
N11 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N11 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N11 113.9(16) . . ?
C18 C17 H17A 108.8 . . ?
N11 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
N11 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 N1 C1 C2 -176.9(19) . . . . ?
C3 N1 C1 C2 3(2) . . . . ?
C4 N1 C1 Se1 -1(2) . . . . ?
C3 N1 C1 Se1 178.4(12) . . . . ?
N1 C1 C2 S1 -2(2) . . . . ?
Se1 C1 C2 S1 -177.3(9) . . . . ?
N1 C1 C2 Se2 177.6(13) . . . . ?
Se1 C1 C2 Se2 3(3) . . . . ?
C3 S1 C2 C1 1.0(16) . . . . ?
C3 S1 C2 Se2 -178.9(13) . . . . ?
Au1 Se2 C2 C1 -2(2) . . . . ?
Au1 Se2 C2 S1 178.0(11) . . . . ?
C4 N1 C3 S2 -3(3) . . . . ?
C1 N1 C3 S2 177.1(15) . . . . ?
C4 N1 C3 S1 178.0(15) . . . . ?
C1 N1 C3 S1 -1.9(19) . . . . ?
C2 S1 C3 N1 0.6(15) . . . . ?
C2 S1 C3 S2 -178.5(13) . . . . ?
C7 S3 C5 C6 0.7(14) . . . . ?
C7 S3 C5 Se4 -179.2(10) . . . . ?
Au1 Se4 C5 C6 1.0(16) . . . . ?
Au1 Se4 C5 S3 -179.1(9) . . . . ?
S3 C5 C6 N2 0.1(18) . . . . ?
Se4 C5 C6 N2 180.0(11) . . . . ?
S3 C5 C6 Se3 178.8(8) . . . . ?
Se4 C5 C6 Se3 -1(2) . . . . ?
C7 N2 C6 C5 -1(2) . . . . ?
C8 N2 C6 C5 179.5(16) . . . . ?
C7 N2 C6 Se3 -179.9(11) . . . . ?
C8 N2 C6 Se3 1(2) . . . . ?
Au1 Se3 C6 C5 0.8(15) . . . . ?
Au1 Se3 C6 N2 179.4(10) . . . . ?
C8 N2 C7 S4 -2(3) . . . . ?
C6 N2 C7 S4 178.6(12) . . . . ?
C8 N2 C7 S3 -179.1(13) . . . . ?
C6 N2 C7 S3 1.6(17) . . . . ?
C5 S3 C7 N2 -1.3(13) . . . . ?
C5 S3 C7 S4 -178.5(12) . . . . ?
C15 N11 C11 C12 54(2) . . . . ?
C13 N11 C11 C12 175.8(18) . . . . ?
C17 N11 C11 C12 -65(2) . . . . ?
C11 N11 C13 C14 61(2) . . . . ?
C15 N11 C13 C14 -175.6(19) . . . . ?
C17 N11 C13 C14 -56(2) . . . . ?
C11 N11 C15 C16 57(2) . . . . ?
C13 N11 C15 C16 -65(2) . . . . ?
C17 N11 C15 C16 175.0(17) . . . . ?
C11 N11 C17 C18 -178.1(18) . . . . ?
C15 N11 C17 C18 61(2) . . . . ?
C13 N11 C17 C18 -59(2) . . . . ?

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

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


####################################################################### 
# 
# 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_PPh4for2AuMethiazds2
_database_code_depnum_ccdc_archive 'CCDC 2088089'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes
France
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-08-08 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H20 P, 2(C8 H6 Au N2 S4 Se4)'
_chemical_formula_sum            'C40 H32 Au2 N4 P S8 Se8'
_chemical_formula_weight         1881.76
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'
_space_group_IT_number           13
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   21.436(2)
_cell_length_b                   7.4127(7)
_cell_length_c                   16.0209(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.331(4)
_cell_angle_gamma                90
_cell_volume                     2466.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4875
_cell_measurement_theta_min      2.5616
_cell_measurement_theta_max      27.4905
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       board
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1746
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    12.253
_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  0.020
_exptl_absorpt_correction_T_max  0.613

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_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_reflns_av_r_equivalents  ?
_diffrn_reflns_av_uneti/neti     0.0630
_diffrn_reflns_number            5750
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.564
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.964
_reflns_number_total             5750
_reflns_number_gt                5093
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            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)+(0.0704P)²+224.3818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         5750
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2155
_refine_ls_wR_factor_gt          0.1977
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.498
_refine_diff_density_min         -2.451
_refine_diff_density_rms         0.401

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



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

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.500000 0.84066(13) 0.750000 0.0134(2) Uani 1 2 d S T P . .
Se1 Se 0.43111(12) 1.0834(3) 0.67681(17) 0.0264(5) Uani 1 1 d . . . . .
Se2 Se 0.42738(11) 0.6078(3) 0.67388(13) 0.0153(4) Uani 1 1 d . . . . .
S1 S 0.2992(3) 1.0317(8) 0.5372(4) 0.0220(12) Uani 1 1 d . . . . .
S2 S 0.2022(3) 0.7896(8) 0.4264(4) 0.0249(12) Uani 1 1 d . . . . .
C1 C 0.3693(12) 0.943(3) 0.6089(13) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.3663(12) 0.757(3) 0.6050(13) 0.019(2) Uani 1 1 d . . . . .
N3 N 0.3094(9) 0.695(2) 0.5457(12) 0.017(4) Uani 1 1 d . . . . .
C4 C 0.3016(12) 0.506(3) 0.5293(13) 0.019(2) Uani 1 1 d . . . . .
H4A H 0.336260 0.439915 0.569164 0.028 Uiso 1 1 calc R U . . .
H4B H 0.259944 0.466567 0.537712 0.028 Uiso 1 1 calc R U . . .
H4C H 0.303427 0.480586 0.469903 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2699(11) 0.819(3) 0.5020(14) 0.019(2) Uani 1 1 d . . . . .
Au2 Au 0.500000 0.500000 1.000000 0.0129(2) Uani 1 2 d S . P . .
Se11 Se 0.42848(11) 0.7498(3) 0.94204(14) 0.0184(4) Uani 1 1 d . . . . .
Se12 Se 0.43182(12) 0.2756(3) 0.90768(14) 0.0238(5) Uani 1 1 d . . . . .
S11 S 0.3030(3) 0.3626(8) 0.7683(4) 0.0212(11) Uani 1 1 d . . . . .
S12 S 0.2065(3) 0.6331(8) 0.6760(3) 0.0211(12) Uani 1 1 d . . . . .
C11 C 0.3696(10) 0.440(3) 0.8486(13) 0.016(2) Uani 1 1 d . . . . .
C12 C 0.3693(11) 0.615(3) 0.8605(13) 0.016(2) Uani 1 1 d . . . . .
N13 N 0.3148(10) 0.699(3) 0.8065(13) 0.025(5) Uani 1 1 d . . . . .
C14 C 0.3045(11) 0.882(3) 0.8034(13) 0.016(2) Uani 1 1 d . . . . .
H14A H 0.263847 0.909525 0.761574 0.024 Uiso 1 1 calc R U . . .
H14B H 0.302510 0.925752 0.860458 0.024 Uiso 1 1 calc R U . . .
H14C H 0.339981 0.942749 0.785939 0.024 Uiso 1 1 calc R U . . .
C15 C 0.2722(11) 0.581(3) 0.7495(12) 0.016(2) Uani 1 1 d . . . . .
P1 P 0.000000 0.6587(11) 0.250000 0.0148(15) Uani 1 2 d S T P . .
C21 C 0.0510(12) 0.518(3) 0.3267(14) 0.022(2) Uani 1 1 d . . . . .
C22 C 0.0865(12) 0.377(3) 0.2971(15) 0.022(2) Uani 1 1 d . . . . .
H22 H 0.082439 0.362859 0.237099 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1256(12) 0.264(3) 0.3536(14) 0.022(2) Uani 1 1 d . . . . .
H23 H 0.149558 0.174907 0.332465 0.026 Uiso 1 1 calc R U . . .
C24 C 0.1313(11) 0.277(3) 0.4418(14) 0.022(2) Uani 1 1 d . . . . .
H24 H 0.156564 0.192236 0.480306 0.026 Uiso 1 1 calc R U . . .
C25 C 0.0987(12) 0.418(3) 0.4733(14) 0.022(2) Uani 1 1 d . . . . .
H25 H 0.104367 0.435026 0.533467 0.026 Uiso 1 1 calc R U . . .
C26 C 0.0584(11) 0.531(3) 0.4146(13) 0.022(2) Uani 1 1 d . . . . .
H26 H 0.034784 0.620536 0.435900 0.026 Uiso 1 1 calc R U . . .
C27 C 0.0445(11) 0.806(3) 0.1961(13) 0.017(4) Uani 1 1 d . . . . .
C28 C 0.0095(15) 0.945(3) 0.1478(15) 0.032(6) Uani 1 1 d . . . . .
H28 H -0.034624 0.962833 0.146628 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0412(14) 1.060(3) 0.1002(18) 0.034(6) Uani 1 1 d . . . . .
H29 H 0.018908 1.157427 0.067402 0.041 Uiso 1 1 calc R U . . .
C30 C 0.1059(13) 1.027(3) 0.1027(12) 0.026(5) Uani 1 1 d . . . . .
H30 H 0.126949 1.098465 0.068681 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1394(13) 0.893(4) 0.1538(15) 0.029(6) Uani 1 1 d . . . . .
H31 H 0.184086 0.878459 0.157560 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1095(10) 0.778(3) 0.1998(13) 0.018(4) Uani 1 1 d . . . . .
H32 H 0.132662 0.681882 0.233008 0.021 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 Se1 2.437(3) 2_656 ?
Au1 Se1 2.437(3) . ?
Au1 Se2 2.439(2) 2_656 ?
Au1 Se2 2.439(2) . ?
Se1 C1 1.82(2) . ?
Se2 C2 1.86(2) . ?
S1 C5 1.74(2) . ?
S1 C1 1.78(2) . ?
S2 C5 1.66(2) . ?
C1 C2 1.38(3) . ?
C2 N3 1.43(3) . ?
N3 C5 1.33(3) . ?
N3 C4 1.43(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Au2 Se11 2.437(2) . ?
Au2 Se11 2.437(2) 3_667 ?
Au2 Se12 2.454(2) . ?
Au2 Se12 2.454(2) 3_667 ?
Se11 C12 1.87(2) . ?
Se12 C11 1.88(2) . ?
S11 C15 1.75(2) . ?
S11 C11 1.77(2) . ?
S12 C15 1.64(2) . ?
C11 C12 1.31(3) . ?
C12 N13 1.42(3) . ?
N13 C14 1.38(3) . ?
N13 C15 1.42(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
P1 C21 1.77(2) 2 ?
P1 C21 1.77(2) . ?
P1 C27 1.80(2) 2 ?
P1 C27 1.80(2) . ?
C21 C26 1.38(3) . ?
C21 C22 1.44(3) . ?
C22 C23 1.36(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.42(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.39(4) . ?
C27 C32 1.40(3) . ?
C28 C29 1.42(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.40(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.37(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.38(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Au1 Se1 84.78(12) 2_656 . ?
Se1 Au1 Se2 92.66(7) 2_656 2_656 ?
Se1 Au1 Se2 177.41(9) . 2_656 ?
Se1 Au1 Se2 177.41(9) 2_656 . ?
Se1 Au1 Se2 92.66(7) . . ?
Se2 Au1 Se2 89.91(11) 2_656 . ?
C1 Se1 Au1 97.6(7) . . ?
C2 Se2 Au1 98.3(7) . . ?
C5 S1 C1 93.2(11) . . ?
C2 C1 S1 108.4(17) . . ?
C2 C1 Se1 128.1(19) . . ?
S1 C1 Se1 123.5(13) . . ?
C1 C2 N3 112(2) . . ?
C1 C2 Se2 123.4(18) . . ?
N3 C2 Se2 124.3(15) . . ?
C5 N3 C2 117.0(18) . . ?
C5 N3 C4 124(2) . . ?
C2 N3 C4 118.9(18) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 S2 128.6(17) . . ?
N3 C5 S1 109.1(16) . . ?
S2 C5 S1 122.4(14) . . ?
Se11 Au2 Se11 180.0 . 3_667 ?
Se11 Au2 Se12 93.49(8) . . ?
Se11 Au2 Se12 86.51(8) 3_667 . ?
Se11 Au2 Se12 86.51(8) . 3_667 ?
Se11 Au2 Se12 93.49(8) 3_667 3_667 ?
Se12 Au2 Se12 180.0 . 3_667 ?
C12 Se11 Au2 96.5(7) . . ?
C11 Se12 Au2 96.1(7) . . ?
C15 S11 C11 91.6(11) . . ?
C12 C11 S11 113.3(17) . . ?
C12 C11 Se12 126.7(18) . . ?
S11 C11 Se12 120.1(13) . . ?
C11 C12 N13 112(2) . . ?
C11 C12 Se11 127.2(18) . . ?
N13 C12 Se11 120.4(16) . . ?
C14 N13 C12 124(2) . . ?
C14 N13 C15 121(2) . . ?
C12 N13 C15 115(2) . . ?
N13 C14 H14A 109.5 . . ?
N13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N13 C15 S12 128.1(18) . . ?
N13 C15 S11 107.7(16) . . ?
S12 C15 S11 124.2(13) . . ?
C21 P1 C21 107.6(16) 2 . ?
C21 P1 C27 112.4(10) 2 2 ?
C21 P1 C27 109.5(10) . 2 ?
C21 P1 C27 109.5(10) 2 . ?
C21 P1 C27 112.4(10) . . ?
C27 P1 C27 105.5(14) 2 . ?
C26 C21 C22 117(2) . . ?
C26 C21 P1 124.2(19) . . ?
C22 C21 P1 119.0(16) . . ?
C23 C22 C21 121(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 121(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 119(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 119(2) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C21 C26 C25 123(2) . . ?
C21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C28 C27 C32 122(2) . . ?
C28 C27 P1 116.0(19) . . ?
C32 C27 P1 121.9(17) . . ?
C27 C28 C29 119(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 119(3) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C31 C30 C29 121(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 121(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 118(2) . . ?
C31 C32 H32 120.9 . . ?
C27 C32 H32 120.9 . . ?

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
C5 S1 C1 C2 -2.0(17) . . . . ?
C5 S1 C1 Se1 -179.9(14) . . . . ?
Au1 Se1 C1 C2 0(2) . . . . ?
Au1 Se1 C1 S1 178.0(12) . . . . ?
S1 C1 C2 N3 0(2) . . . . ?
Se1 C1 C2 N3 178.2(15) . . . . ?
S1 C1 C2 Se2 -176.6(11) . . . . ?
Se1 C1 C2 Se2 1(3) . . . . ?
Au1 Se2 C2 C1 -2.1(19) . . . . ?
Au1 Se2 C2 N3 -178.7(16) . . . . ?
C1 C2 N3 C5 2(3) . . . . ?
Se2 C2 N3 C5 179.0(16) . . . . ?
C1 C2 N3 C4 175.1(19) . . . . ?
Se2 C2 N3 C4 -8(3) . . . . ?
C2 N3 C5 S2 177.4(17) . . . . ?
C4 N3 C5 S2 5(3) . . . . ?
C2 N3 C5 S1 -3(2) . . . . ?
C4 N3 C5 S1 -176.2(16) . . . . ?
C1 S1 C5 N3 3.1(17) . . . . ?
C1 S1 C5 S2 -177.7(15) . . . . ?
C15 S11 C11 C12 -0.2(18) . . . . ?
C15 S11 C11 Se12 179.5(12) . . . . ?
Au2 Se12 C11 C12 0(2) . . . . ?
Au2 Se12 C11 S11 -179.9(10) . . . . ?
S11 C11 C12 N13 1(2) . . . . ?
Se12 C11 C12 N13 -178.8(15) . . . . ?
S11 C11 C12 Se11 177.2(11) . . . . ?
Se12 C11 C12 Se11 -2(3) . . . . ?
Au2 Se11 C12 C11 4(2) . . . . ?
Au2 Se11 C12 N13 179.6(16) . . . . ?
C11 C12 N13 C14 -177(2) . . . . ?
Se11 C12 N13 C14 7(3) . . . . ?
C11 C12 N13 C15 -1(3) . . . . ?
Se11 C12 N13 C15 -177.8(15) . . . . ?
C14 N13 C15 S12 -2(3) . . . . ?
C12 N13 C15 S12 -177.4(16) . . . . ?
C14 N13 C15 S11 176.7(17) . . . . ?
C12 N13 C15 S11 1(2) . . . . ?
C11 S11 C15 N13 -0.5(15) . . . . ?
C11 S11 C15 S12 178.0(14) . . . . ?
C21 P1 C21 C26 -127(2) 2 . . . ?
C27 P1 C21 C26 -4(2) 2 . . . ?
C27 P1 C21 C26 112(2) . . . . ?
C21 P1 C21 C22 51.6(16) 2 . . . ?
C27 P1 C21 C22 174.0(18) 2 . . . ?
C27 P1 C21 C22 -69(2) . . . . ?
C26 C21 C22 C23 -1(3) . . . . ?
P1 C21 C22 C23 -179.2(19) . . . . ?
C21 C22 C23 C24 2(4) . . . . ?
C22 C23 C24 C25 -4(4) . . . . ?
C23 C24 C25 C26 5(3) . . . . ?
C22 C21 C26 C25 1(4) . . . . ?
P1 C21 C26 C25 179.9(19) . . . . ?
C24 C25 C26 C21 -4(4) . . . . ?
C21 P1 C27 C28 72.8(19) 2 . . . ?
C21 P1 C27 C28 -167.6(17) . . . . ?
C27 P1 C27 C28 -48.4(15) 2 . . . ?
C21 P1 C27 C32 -104.7(19) 2 . . . ?
C21 P1 C27 C32 15(2) . . . . ?
C27 P1 C27 C32 134(2) 2 . . . ?
C32 C27 C28 C29 1(3) . . . . ?
P1 C27 C28 C29 -176.8(17) . . . . ?
C27 C28 C29 C30 1(3) . . . . ?
C28 C29 C30 C31 -4(4) . . . . ?
C29 C30 C31 C32 4(4) . . . . ?
C30 C31 C32 C27 -3(3) . . . . ?
C28 C27 C32 C31 0(3) . . . . ?
P1 C27 C32 C31 177.4(16) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR YC172                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
