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

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

data_MV18
_database_code_depnum_ccdc_archive 'CCDC 2015926'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Centro  Ciencias e Tecnologias Nucleares, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H4 S3 Se'
_chemical_formula_sum            'C5 H4 S3 Se'
_chemical_formula_weight         239.22

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   7.4929(2)
_cell_length_b                   11.7270(3)
_cell_length_c                   16.9268(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1487.34(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5470
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.02

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.791
_shelx_estimated_absorpt_T_min   0.236
_shelx_estimated_absorpt_T_max   0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2364
_exptl_absorpt_correction_T_max  0.7226
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7754
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.444
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1354
_reflns_number_gt                1242
_reflns_threshold_expression     'I > 2σ(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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+0.4137P] 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         1354
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0458
_refine_ls_wR_factor_gt          0.0449
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Se1 Se 0.03814(3) 0.20993(2) 0.38771(2) 0.01871(9) Uani 1 1 d . . . . .
S1 S 0.13748(8) 0.42490(5) 0.06578(3) 0.02418(15) Uani 1 1 d . . . . .
S2 S 0.06534(7) 0.26565(5) 0.19929(3) 0.01756(14) Uani 1 1 d . . . . .
S3 S 0.16343(7) 0.49978(5) 0.23418(3) 0.01701(13) Uani 1 1 d . . . . .
C1 C 0.1221(3) 0.39924(19) 0.16115(12) 0.0167(5) Uani 1 1 d . . . . .
C2 C 0.0770(3) 0.30422(19) 0.29777(12) 0.0142(5) Uani 1 1 d . . . . .
C3 C 0.1229(3) 0.41178(19) 0.31461(11) 0.0150(5) Uani 1 1 d . . . . .
C4 C 0.1246(3) 0.4470(2) 0.40008(12) 0.0229(5) Uani 1 1 d . . . . .
H4A H 0.0126 0.4872 0.4137 0.028 Uiso 1 1 calc R U . . .
H4B H 0.2262 0.4987 0.4106 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1426(4) 0.3379(2) 0.44883(12) 0.0280(6) Uani 1 1 d . . . . .
H5A H 0.0792 0.3466 0.4998 0.034 Uiso 1 1 calc R U . . .
H5B H 0.2700 0.3225 0.4600 0.034 Uiso 1 1 calc R U . . .


_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
Se1 C2 1.904(2) . ?
Se1 C5 1.984(2) . ?
S1 C1 1.646(2) . ?
S2 C2 1.729(2) . ?
S2 C1 1.747(2) . ?
S3 C3 1.735(2) . ?
S3 C1 1.736(2) . ?
C2 C3 1.338(3) . ?
C3 C4 1.505(3) . ?
C4 C5 1.528(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Se1 C5 85.25(9) . . ?
C2 S2 C1 96.28(10) . . ?
C3 S3 C1 97.10(10) . . ?
S1 C1 S3 124.17(14) . . ?
S1 C1 S2 122.91(13) . . ?
S3 C1 S2 112.91(11) . . ?
C3 C2 S2 117.70(16) . . ?
C3 C2 Se1 114.61(15) . . ?
S2 C2 Se1 127.67(13) . . ?
C2 C3 C4 117.76(19) . . ?
C2 C3 S3 116.01(15) . . ?
C4 C3 S3 126.13(17) . . ?
C3 C4 C5 106.86(19) . . ?
C3 C4 H4A 110.4 . . ?
C5 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
C5 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C4 C5 Se1 108.48(14) . . ?
C4 C5 H5A 110.0 . . ?
Se1 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
Se1 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_NA-TBA[Au(SeS2C4H4)2]
_database_code_depnum_ccdc_archive 'CCDC 2015927'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Centro  Ciencias e Tecnologias Nucleares, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H8 Au S4 Se2, C16 H36 N'
_chemical_formula_sum            'C24 H44 Au N S4 Se2'
_chemical_formula_weight         829.73

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'
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   9.4015(3)
_cell_length_b                   17.8349(5)
_cell_length_c                   17.9831(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.102(2)
_cell_angle_gamma                90
_cell_volume                     2985.22(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7595
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.66

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    7.661
_shelx_estimated_absorpt_T_min   0.310
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29859
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.935
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5637
_reflns_number_gt                4254
_reflns_threshold_expression     'I > 2σ(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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²] 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         5637
_refine_ls_number_parameters     313
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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 0.19927(2) 0.38519(2) 0.68096(2) 0.02041(7) Uani 1 1 d . . . . .
Se1 Se 0.45574(8) 0.23579(4) 0.50512(4) 0.0264(2) Uani 0.818(2) 1 d . . P A 1
C3 C 0.242(2) 0.1547(10) 0.5648(11) 0.062(8) Uani 0.818(2) 1 d . . P A 1
H3A H 0.2925 0.1238 0.6060 0.074 Uiso 0.818(2) 1 calc R U P A 1
H3B H 0.1442 0.1341 0.5503 0.074 Uiso 0.818(2) 1 calc R U P A 1
Se1A Se 0.2249(10) 0.1407(5) 0.5639(4) 0.0424(18) Uani 0.182(2) 1 d . . P A 2
C3A C 0.398(5) 0.2316(17) 0.512(3) 0.062(8) Uani 0.182(2) 1 d D U P A 2
H3A1 H 0.4994 0.2235 0.5333 0.074 Uiso 0.182(2) 1 calc R U P A 2
H3A2 H 0.3970 0.2575 0.4630 0.074 Uiso 0.182(2) 1 calc R U P A 2
Se2 Se 0.08878(15) 0.50306(5) 0.91821(6) 0.0428(3) Uani 0.767(2) 1 d . . P B 1
C7 C 0.234(3) 0.5979(11) 0.8356(12) 0.062(9) Uani 0.767(2) 1 d . U P B 1
H7A H 0.3386 0.6036 0.8504 0.074 Uiso 0.767(2) 1 calc R U P B 1
H7B H 0.1984 0.6415 0.8043 0.074 Uiso 0.767(2) 1 calc R U P B 1
Se2A Se 0.2398(7) 0.6087(4) 0.8445(4) 0.0445(16) Uani 0.233(2) 1 d D . P B 2
C7A C 0.108(6) 0.5067(14) 0.9006(17) 0.062(9) Uani 0.233(2) 1 d D . P B 2
H7A1 H 0.1627 0.4783 0.9423 0.074 Uiso 0.233(2) 1 calc R U P B 2
H7A2 H 0.0045 0.5042 0.9062 0.074 Uiso 0.233(2) 1 calc R U P B 2
S1 S 0.34488(14) 0.37951(7) 0.58668(7) 0.0238(3) Uani 1 1 d . . . . .
S2 S 0.11297(15) 0.26535(7) 0.65101(7) 0.0257(3) Uani 1 1 d . . . . .
S3 S 0.25896(15) 0.51062(7) 0.70157(7) 0.0253(3) Uani 1 1 d . . . . .
S4 S 0.08675(15) 0.38277(7) 0.78775(7) 0.0288(3) Uani 1 1 d . . . . .
C1 C 0.3264(6) 0.2838(3) 0.5655(3) 0.0231(12) Uani 1 1 d . . . . .
C2 C 0.2338(6) 0.2373(3) 0.5902(3) 0.0268(13) Uani 1 1 d . . . . .
C4 C 0.3252(9) 0.1548(4) 0.4972(4) 0.0744(16) Uani 1 1 d D . . . .
H4A H 0.2571 0.1594 0.4501 0.089 Uiso 1 1 calc R U . A 1
H4B H 0.3781 0.1070 0.4956 0.089 Uiso 1 1 calc R U . A 1
C5 C 0.1323(6) 0.4719(3) 0.8233(3) 0.0284(13) Uani 1 1 d D . . . .
C6 C 0.2016(6) 0.5237(3) 0.7895(3) 0.0273(13) Uani 1 1 d . . . . .
C8 C 0.1618(9) 0.5951(4) 0.9028(4) 0.0744(16) Uani 1 1 d D U . . .
H8A H 0.0830 0.6324 0.8977 0.089 Uiso 1 1 calc R U . B 1
H8B H 0.2314 0.6091 0.9472 0.089 Uiso 1 1 calc R U . B 1
N1 N 0.7481(4) 0.5747(2) 0.6746(2) 0.0188(9) Uani 1 1 d . . . . .
C9 C 0.7341(5) 0.5227(2) 0.6079(3) 0.0200(11) Uani 1 1 d . . . . .
H9A H 0.7171 0.5533 0.5616 0.024 Uiso 1 1 calc R U . . .
H9B H 0.6481 0.4909 0.6092 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8624(6) 0.4718(3) 0.6031(3) 0.0281(13) Uani 1 1 d . . . . .
H10A H 0.8697 0.4343 0.6441 0.034 Uiso 1 1 calc R U . . .
H10B H 0.9516 0.5020 0.6097 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8467(6) 0.4315(3) 0.5271(3) 0.0354(14) Uani 1 1 d . . . . .
H11A H 0.8405 0.4695 0.4866 0.043 Uiso 1 1 calc R U . . .
H11B H 0.9338 0.4010 0.5244 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7178(7) 0.3819(4) 0.5136(4) 0.072(2) Uani 1 1 d . . . . .
H12A H 0.7184 0.3471 0.5558 0.108 Uiso 1 1 calc R U . . .
H12B H 0.7198 0.3534 0.4671 0.108 Uiso 1 1 calc R U . . .
H12C H 0.6305 0.4126 0.5089 0.108 Uiso 1 1 calc R U . . .
C13 C 0.8797(5) 0.6248(2) 0.6788(3) 0.0210(11) Uani 1 1 d . . . . .
H13A H 0.9658 0.5924 0.6877 0.025 Uiso 1 1 calc R U . . .
H13B H 0.8813 0.6575 0.7234 0.025 Uiso 1 1 calc R U . . .
C14 C 0.8944(5) 0.6746(3) 0.6118(3) 0.0253(12) Uani 1 1 d . . . . .
H14A H 0.8201 0.7143 0.6071 0.030 Uiso 1 1 calc R U . . .
H14B H 0.8819 0.6446 0.5650 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0445(6) 0.7098(3) 0.6244(3) 0.0276(13) Uani 1 1 d . . . . .
H15A H 1.0584 0.7354 0.6737 0.033 Uiso 1 1 calc R U . . .
H15B H 1.1171 0.6694 0.6261 0.033 Uiso 1 1 calc R U . . .
C16 C 1.0704(6) 0.7658(3) 0.5642(3) 0.0355(14) Uani 1 1 d . . . . .
H16A H 1.0514 0.7418 0.5148 0.053 Uiso 1 1 calc R U . . .
H16B H 1.1704 0.7829 0.5732 0.053 Uiso 1 1 calc R U . . .
H16C H 1.0060 0.8088 0.5658 0.053 Uiso 1 1 calc R U . . .
C17 C 0.7676(5) 0.5322(3) 0.7480(3) 0.0227(12) Uani 1 1 d . . . . .
H17A H 0.7959 0.5685 0.7890 0.027 Uiso 1 1 calc R U . . .
H17B H 0.8487 0.4969 0.7474 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6399(6) 0.4883(3) 0.7668(3) 0.0324(13) Uani 1 1 d . . . . .
H18A H 0.6089 0.4516 0.7265 0.039 Uiso 1 1 calc R U . . .
H18B H 0.5588 0.5228 0.7708 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6818(7) 0.4474(3) 0.8414(3) 0.0400(15) Uani 1 1 d . . . . .
H19A H 0.7426 0.4037 0.8331 0.048 Uiso 1 1 calc R U . . .
H19B H 0.7395 0.4815 0.8772 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5538(7) 0.4207(3) 0.8756(4) 0.0538(18) Uani 1 1 d . . . . .
H20A H 0.5030 0.4640 0.8928 0.081 Uiso 1 1 calc R U . . .
H20B H 0.5861 0.3880 0.9185 0.081 Uiso 1 1 calc R U . . .
H20C H 0.4890 0.3928 0.8380 0.081 Uiso 1 1 calc R U . . .
C21 C 0.6105(5) 0.6207(3) 0.6632(3) 0.0203(11) Uani 1 1 d . . . . .
H21A H 0.6053 0.6469 0.6144 0.024 Uiso 1 1 calc R U . . .
H21B H 0.5284 0.5854 0.6593 0.024 Uiso 1 1 calc R U . . .
C22 C 0.5902(6) 0.6787(3) 0.7229(3) 0.0290(13) Uani 1 1 d . . . . .
H22A H 0.6649 0.7179 0.7241 0.035 Uiso 1 1 calc R U . . .
H22B H 0.6005 0.6544 0.7729 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4414(6) 0.7142(3) 0.7056(3) 0.0276(13) Uani 1 1 d . . . . .
H23A H 0.4344 0.7414 0.6572 0.033 Uiso 1 1 calc R U . . .
H23B H 0.3678 0.6742 0.7002 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4109(6) 0.7679(3) 0.7662(3) 0.0366(14) Uani 1 1 d . . . . .
H24A H 0.4130 0.7408 0.8137 0.055 Uiso 1 1 calc R U . . .
H24B H 0.3158 0.7904 0.7521 0.055 Uiso 1 1 calc R U . . .
H24C H 0.4839 0.8075 0.7721 0.055 Uiso 1 1 calc R U . . .


_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 S4 2.3199(13) . ?
Au1 S2 2.3224(12) . ?
Au1 S3 2.3233(12) . ?
Au1 S1 2.3266(13) . ?
Se1 C4 1.888(7) . ?
Se1 C1 1.941(5) . ?
C3 C4 1.535(19) . ?
C3 C2 1.546(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
Se1A C4 1.646(12) . ?
Se1A C2 1.785(10) . ?
C3A C1 1.56(5) . ?
C3A C4 1.535(19) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
Se2 C8 1.816(7) . ?
Se2 C5 1.894(5) . ?
C7 C8 1.47(2) . ?
C7 C6 1.568(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
Se2A C8 1.383(10) . ?
Se2A C6 1.819(9) . ?
C7A C5 1.568(19) . ?
C7A C8 1.656(19) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
S1 C1 1.752(5) . ?
S2 C2 1.757(5) . ?
S3 C6 1.758(5) . ?
S4 C5 1.745(5) . ?
C1 C2 1.323(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.325(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 C9 1.507(6) . ?
N1 C17 1.511(6) . ?
N1 C13 1.519(6) . ?
N1 C21 1.521(6) . ?
C9 C10 1.521(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.534(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.493(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.519(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.532(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.516(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.512(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.530(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.503(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.522(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.527(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.508(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
S4 Au1 S2 89.41(5) . . ?
S4 Au1 S3 90.80(5) . . ?
S2 Au1 S3 172.64(5) . . ?
S4 Au1 S1 170.49(5) . . ?
S2 Au1 S1 90.75(4) . . ?
S3 Au1 S1 90.25(4) . . ?
C4 Se1 C1 85.8(3) . . ?
C4 C3 C2 106.5(12) . . ?
C4 C3 H3A 110.4 . . ?
C2 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C4 Se1A C2 92.0(6) . . ?
C1 C3A C4 115(3) . . ?
C1 C3A H3A1 108.6 . . ?
C4 C3A H3A1 108.6 . . ?
C1 C3A H3A2 108.6 . . ?
C4 C3A H3A2 108.6 . . ?
H3A1 C3A H3A2 107.6 . . ?
C8 Se2 C5 89.6(3) . . ?
C8 C7 C6 109.3(13) . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C8 Se2A C6 100.4(5) . . ?
C5 C7A C8 108.3(14) . . ?
C5 C7A H7A1 110.0 . . ?
C8 C7A H7A1 110.0 . . ?
C5 C7A H7A2 110.0 . . ?
C8 C7A H7A2 110.0 . . ?
H7A1 C7A H7A2 108.4 . . ?
C1 S1 Au1 98.62(17) . . ?
C2 S2 Au1 99.86(17) . . ?
C6 S3 Au1 99.97(18) . . ?
C5 S4 Au1 99.74(18) . . ?
C2 C1 C3A 101.2(12) . . ?
C2 C1 S1 126.0(4) . . ?
C3A C1 S1 132.6(12) . . ?
C2 C1 Se1 113.8(4) . . ?
S1 C1 Se1 120.0(3) . . ?
C1 C2 C3 115.9(9) . . ?
C1 C2 S2 122.9(4) . . ?
C3 C2 S2 121.2(8) . . ?
C1 C2 Se1A 121.7(5) . . ?
S2 C2 Se1A 115.4(4) . . ?
C3A C4 Se1A 107(2) . . ?
C3 C4 Se1 109.9(8) . . ?
C3 C4 H4A 109.7 . . ?
Se1 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
Se1 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C7A 105.9(9) . . ?
C6 C5 S4 125.3(4) . . ?
C7A C5 S4 128.7(9) . . ?
C6 C5 Se2 113.0(4) . . ?
S4 C5 Se2 121.6(3) . . ?
C5 C6 C7 114.6(9) . . ?
C5 C6 S3 123.6(4) . . ?
C7 C6 S3 121.8(9) . . ?
C5 C6 Se2A 113.8(4) . . ?
S3 C6 Se2A 122.5(4) . . ?
Se2A C8 C7A 110.0(10) . . ?
C7 C8 Se2 112.6(9) . . ?
C7 C8 H8A 109.1 . . ?
Se2 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
Se2 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 N1 C17 111.8(3) . . ?
C9 N1 C13 112.4(4) . . ?
C17 N1 C13 104.7(3) . . ?
C9 N1 C21 104.3(3) . . ?
C17 N1 C21 112.6(4) . . ?
C13 N1 C21 111.2(3) . . ?
N1 C9 C10 115.5(4) . . ?
N1 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 110.6(4) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 113.3(5) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
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 . . ?
N1 C13 C14 118.0(4) . . ?
N1 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
N1 C13 H13B 107.8 . . ?
C14 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
C13 C14 C15 107.9(4) . . ?
C13 C14 H14A 110.1 . . ?
C15 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
C15 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C16 C15 C14 113.7(4) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
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 . . ?
N1 C17 C18 117.0(4) . . ?
N1 C17 H17A 108.1 . . ?
C18 C17 H17A 108.1 . . ?
N1 C17 H17B 108.1 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 C19 109.2(4) . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C18 112.8(5) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 117.4(4) . . ?
C22 C21 H21A 107.9 . . ?
N1 C21 H21A 107.9 . . ?
C22 C21 H21B 107.9 . . ?
N1 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C21 C22 C23 109.9(4) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 112.2(4) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
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 . . ?

_refine_diff_density_max         1.425
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.131

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

data_[Au(a-scpdt)2]
_database_code_depnum_ccdc_archive 'CCDC 2015928'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Centro  Ciencias e Tecnologias Nucleares, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '5(C8 H8 Au S4 Se2)'
_chemical_formula_sum            'C40 H40 Au5 S20 Se10'
_chemical_formula_weight         2936.35

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'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   40.7970(14)
_cell_length_b                   6.4600(2)
_cell_length_c                   29.1807(9)
_cell_angle_alpha                90
_cell_angle_beta                 125.8850(10)
_cell_angle_gamma                90
_cell_volume                     6230.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2935
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      23.65

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.130
_exptl_crystal_F_000             5340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    18.278
_shelx_estimated_absorpt_T_min   0.184
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24508
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.419
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6326
_reflns_number_gt                3795
_reflns_threshold_expression     'I > 2σ(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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²] 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         6326
_refine_ls_number_parameters     381
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000

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 0.46011(2) 0.92219(7) 0.50512(2) 0.02992(13) Uani 1 1 d . . . . .
S1 S 0.51014(10) 0.7550(4) 0.58714(12) 0.0374(8) Uani 1 1 d . . . . .
S2 S 0.46970(11) 1.2183(4) 0.55565(13) 0.0420(9) Uani 1 1 d . . . . .
S3 S 0.45069(10) 0.6257(4) 0.45462(12) 0.0357(8) Uani 1 1 d . . . . .
S4 S 0.40928(10) 1.0863(5) 0.42313(13) 0.0411(8) Uani 1 1 d . . . . .
C1 C 0.5229(3) 0.9481(17) 0.6362(5) 0.033(3) Uani 1 1 d . U . . .
C2 C 0.5060(4) 1.1377(17) 0.6229(5) 0.037(3) Uani 1 1 d . . . . .
C3A C 0.5566(11) 0.909(6) 0.6971(12) 0.033(3) Uani 0.547(4) 1 d . . P A 1
H3A1 H 0.5827 0.9088 0.7034 0.040 Uiso 0.547(4) 1 calc R U P A 1
H3A2 H 0.5529 0.7782 0.7100 0.040 Uiso 0.547(4) 1 calc R U P A 1
Se1A Se 0.52440(14) 1.3192(6) 0.68481(17) 0.0536(12) Uani 0.547(4) 1 d . . P A
1
Se1B Se 0.56292(15) 0.8833(7) 0.71402(13) 0.0514(13) Uani 0.453(4) 1 d . . P A
2
C3B C 0.5263(16) 1.275(7) 0.6749(19) 0.037(3) Uani 0.453(4) 1 d . . P A 2
H3B1 H 0.5063 1.3519 0.6757 0.044 Uiso 0.453(4) 1 calc R U P A 2
H3B2 H 0.5446 1.3716 0.6751 0.044 Uiso 0.453(4) 1 calc R U P A 2
C4 C 0.5516(5) 1.116(2) 0.7298(6) 0.0813(14) Uani 1 1 d . U . . .
H4A H 0.5385 1.0699 0.7469 0.098 Uiso 1 1 calc R U . A 1
H4B H 0.5784 1.1655 0.7600 0.098 Uiso 1 1 calc R U . A 1
C5 C 0.3940(4) 0.8909(17) 0.3748(5) 0.0352(17) Uani 1 1 d . U . . .
C6 C 0.4115(3) 0.7012(15) 0.3876(4) 0.0286(17) Uani 1 1 d D U . . .
Se2A Se 0.38950(8) 0.5076(4) 0.32688(10) 0.0490(8) Uani 0.633(4) 1 d . U P B 1
C7A C 0.3477(9) 0.921(4) 0.3057(11) 0.029(7) Uani 0.633(4) 1 d . U P B 1
H7A1 H 0.3239 0.9086 0.3054 0.035 Uiso 0.633(4) 1 calc R U P B 1
H7A2 H 0.3467 1.0472 0.2871 0.035 Uiso 0.633(4) 1 calc R U P B 1
Se2B Se 0.3524(2) 0.9491(10) 0.3003(3) 0.056(2) Uani 0.367(4) 1 d . . P B 2
C7B C 0.3833(12) 0.563(4) 0.3330(9) 0.056(2) Uani 0.367(4) 1 d D U P B 2
H7B1 H 0.3997 0.4751 0.3270 0.067 Uiso 0.367(4) 1 calc R U P B 2
H7B2 H 0.3664 0.4753 0.3381 0.067 Uiso 0.367(4) 1 calc R U P B 2
C8 C 0.3561(5) 0.709(2) 0.2804(6) 0.0813(14) Uani 1 1 d D U . . .
H8A H 0.3662 0.7566 0.2593 0.098 Uiso 1 1 calc R U . B 1
H8B H 0.3300 0.6454 0.2533 0.098 Uiso 1 1 calc R U . B 1
Au2 Au 0.31859(2) 0.90687(7) 0.64598(2) 0.03317(14) Uani 1 1 d . . . . .
S5 S 0.35553(10) 1.0735(5) 0.62008(14) 0.0412(8) Uani 1 1 d . . . . .
S6 S 0.35670(11) 0.6102(5) 0.66708(15) 0.0448(9) Uani 1 1 d . . . . .
S7 S 0.28114(10) 1.2062(5) 0.62560(14) 0.0398(8) Uani 1 1 d . . . . .
S8 S 0.28336(11) 0.7453(5) 0.67540(15) 0.0488(9) Uani 1 1 d . . . . .
C10 C 0.3900(4) 0.8812(18) 0.6346(5) 0.042(3) Uani 1 1 d D . . . .
Se3 Se 0.43309(10) 0.5148(4) 0.67030(14) 0.0559(9) Uani 0.613(4) 1 d . . P C 1
C11 C 0.4212(10) 0.920(6) 0.6247(18) 0.058(2) Uani 0.613(4) 1 d D U P C 1
H11A H 0.4352 1.0490 0.6419 0.069 Uiso 0.613(4) 1 calc R U P C 1
H11B H 0.4091 0.9246 0.5846 0.069 Uiso 0.613(4) 1 calc R U P C 1
C11A C 0.4253(16) 0.579(10) 0.662(3) 0.102(2) Uani 0.387(4) 1 d D U P C 2
H11C H 0.4147 0.4688 0.6345 0.122 Uiso 0.387(4) 1 calc R U P C 2
H11D H 0.4416 0.5168 0.6995 0.122 Uiso 0.387(4) 1 calc R U P C 2
Se3A Se 0.43132(17) 0.9533(9) 0.6264(3) 0.0554(16) Uani 0.387(4) 1 d . . P C 2
C12 C 0.4525(5) 0.722(3) 0.6549(8) 0.106(7) Uani 1 1 d . . . . .
H12A H 0.4773 0.7685 0.6896 0.127 Uiso 1 1 calc R U . C 1
H12B H 0.4593 0.6734 0.6299 0.127 Uiso 1 1 calc R U . C 1
C13 C 0.2517(4) 1.1337(19) 0.6469(5) 0.045(3) Uani 1 1 d . U . . .
C14 C 0.2521(4) 0.9450(18) 0.6681(5) 0.043(3) Uani 1 1 d . U . . .
Se4 Se 0.21588(11) 1.3283(4) 0.64583(16) 0.0635(10) Uani 0.667(4) 1 d . . P D 1
C15 C 0.2272(10) 0.927(5) 0.7009(14) 0.0769(19) Uani 0.667(4) 1 d . U P D 1
H15A H 0.2454 0.9415 0.7417 0.092 Uiso 0.667(4) 1 calc R U P D 1
H15B H 0.2112 0.8023 0.6908 0.092 Uiso 0.667(4) 1 calc R U P D 1
C15A C 0.222(2) 1.262(9) 0.647(3) 0.045(3) Uani 0.333(4) 1 d . . P D 2
H15C H 0.2013 1.3108 0.6093 0.054 Uiso 0.333(4) 1 calc R U P D 2
H15D H 0.2352 1.3818 0.6714 0.054 Uiso 0.333(4) 1 calc R U P D 2
Se4A Se 0.2169(2) 0.8973(11) 0.6855(3) 0.0769(19) Uani 0.333(4) 1 d . . P D 2
C16 C 0.2002(5) 1.128(2) 0.6707(7) 0.0769(19) Uani 1 1 d . U . . .
H16A H 0.1959 1.1914 0.6969 0.092 Uiso 1 1 calc R U . D 1
H16B H 0.1740 1.0810 0.6385 0.092 Uiso 1 1 calc R U . D 1
Au3 Au 0.2500 0.7500 0.5000 0.02946(17) Uani 1 2 d S . P . .
S9 S 0.21225(10) 1.0465(4) 0.48019(14) 0.0372(8) Uani 1 1 d . . . . .
S10 S 0.21340(10) 0.5873(5) 0.52691(13) 0.0390(8) Uani 1 1 d . . . . .
C17 C 0.1805(3) 0.9698(16) 0.4964(4) 0.0281(16) Uani 1 1 d . U . . .
C18 C 0.1806(4) 0.7798(18) 0.5169(5) 0.041(3) Uani 1 1 d . U . . .
Se5 Se 0.14127(14) 1.1629(4) 0.48738(19) 0.0516(11) Uani 0.538(4) 1 d . . P E 1
C19 C 0.1482(13) 0.757(6) 0.5269(18) 0.041(3) Uani 0.538(4) 1 d . . P E 1
H19A H 0.1605 0.7305 0.5666 0.050 Uiso 0.538(4) 1 calc R U P E 1
H19B H 0.1303 0.6434 0.5048 0.050 Uiso 0.538(4) 1 calc R U P E 1
C19A C 0.1427(13) 1.105(5) 0.4803(17) 0.0281(16) Uani 0.462(4) 1 d . U P E 2
H19C H 0.1233 1.1175 0.4396 0.034 Uiso 0.462(4) 1 calc R U P E 2
H19D H 0.1509 1.2418 0.4969 0.034 Uiso 0.462(4) 1 calc R U P E 2
Se5A Se 0.14377(16) 0.7169(7) 0.5334(2) 0.0498(13) Uani 0.462(4) 1 d . . P E 2
C20 C 0.1239(5) 0.966(2) 0.5084(7) 0.083(5) Uani 1 1 d . U . . .
H20A H 0.1240 1.0163 0.5397 0.099 Uiso 1 1 calc R U . E 1
H20B H 0.0961 0.9366 0.4773 0.099 Uiso 1 1 calc R U . E 1
C9 C 0.3910(4) 0.6938(17) 0.6555(5) 0.038(3) Uani 1 1 d D . . . .


_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 2.304(3) . ?
Au1 S3 2.308(3) . ?
Au1 S4 2.309(3) . ?
Au1 S1 2.309(3) . ?
S1 C1 1.732(11) . ?
S2 C2 1.705(12) . ?
S3 C6 1.719(11) . ?
S4 C5 1.715(11) . ?
C1 C2 1.346(15) . ?
C1 C3A 1.50(3) . ?
C1 Se1B 1.911(11) . ?
C2 C3B 1.52(4) . ?
C2 Se1A 1.901(12) . ?
C3A C4 1.73(4) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
Se1A C4 1.723(15) . ?
Se1B C4 1.715(16) . ?
C3B C4 1.66(5) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.357(14) . ?
C5 C7A 1.79(3) . ?
C5 Se2B 1.849(13) . ?
C6 C7B 1.583(19) . ?
C6 Se2A 1.908(11) . ?
Se2A C8 1.795(15) . ?
C7A C8 1.68(3) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
Se2B C8 1.694(16) . ?
C7B C8 1.575(19) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
Au2 S5 2.310(3) . ?
Au2 S6 2.313(3) . ?
Au2 S8 2.311(3) . ?
Au2 S7 2.316(3) . ?
S5 C10 1.733(12) . ?
S6 C9 1.710(13) . ?
S7 C13 1.709(14) . ?
S8 C14 1.737(13) . ?
C10 C9 1.345(15) . ?
C10 C11 1.479(18) . ?
C10 Se3A 1.894(14) . ?
Se3 C12 1.74(2) . ?
Se3 C9 1.897(13) . ?
C11 C12 1.65(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11A C9 1.49(2) . ?
C11A C12 1.55(6) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
Se3A C12 1.684(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.363(16) . ?
C13 C15A 1.48(6) . ?
C13 Se4 1.914(14) . ?
C14 C15 1.76(4) . ?
C14 Se4A 1.806(15) . ?
Se4 C16 1.775(16) . ?
C15 C16 1.59(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15A C16 1.64(7) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
Se4A C16 1.591(16) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
Au3 S10 2.308(3) 7_566 ?
Au3 S10 2.308(3) . ?
Au3 S9 2.309(3) . ?
Au3 S9 2.309(3) 7_566 ?
S9 C17 1.693(12) . ?
S10 C18 1.721(13) . ?
C17 C18 1.364(15) . ?
C17 C19A 1.58(4) . ?
C17 Se5 1.922(12) . ?
C18 C19 1.52(4) . ?
C18 Se5A 1.872(14) . ?
Se5 C20 1.733(16) . ?
C19 C20 1.57(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19A C20 1.67(4) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
Se5A C20 1.756(16) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Au1 S3 179.84(12) . . ?
S2 Au1 S4 89.67(11) . . ?
S3 Au1 S4 90.42(11) . . ?
S2 Au1 S1 90.55(11) . . ?
S3 Au1 S1 89.36(10) . . ?
S4 Au1 S1 179.05(13) . . ?
C1 S1 Au1 100.0(4) . . ?
C2 S2 Au1 100.9(4) . . ?
C6 S3 Au1 100.8(4) . . ?
C5 S4 Au1 100.8(4) . . ?
C2 C1 C3A 117.0(18) . . ?
C2 C1 S1 124.2(9) . . ?
C3A C1 S1 118.7(17) . . ?
C2 C1 Se1B 118.6(9) . . ?
S1 C1 Se1B 117.2(6) . . ?
C1 C2 C3B 111(2) . . ?
C1 C2 S2 124.2(9) . . ?
C3B C2 S2 125(2) . . ?
C1 C2 Se1A 115.9(9) . . ?
S2 C2 Se1A 119.9(7) . . ?
C1 C3A C4 102(2) . . ?
C1 C3A H3A1 111.4 . . ?
C4 C3A H3A1 111.4 . . ?
C1 C3A H3A2 111.4 . . ?
C4 C3A H3A2 111.4 . . ?
H3A1 C3A H3A2 109.3 . . ?
C4 Se1A C2 88.6(6) . . ?
C4 Se1B C1 87.2(6) . . ?
C2 C3B C4 106(3) . . ?
C2 C3B H3B1 110.6 . . ?
C4 C3B H3B1 110.6 . . ?
C2 C3B H3B2 110.6 . . ?
C4 C3B H3B2 110.6 . . ?
H3B1 C3B H3B2 108.7 . . ?
C3B C4 Se1B 113.3(16) . . ?
Se1A C4 C3A 113.7(13) . . ?
Se1A C4 H4A 108.8 . . ?
C3A C4 H4A 108.8 . . ?
Se1A C4 H4B 108.8 . . ?
C3A C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 S4 124.1(9) . . ?
C6 C5 C7A 116.4(12) . . ?
S4 C5 C7A 118.9(11) . . ?
C6 C5 Se2B 118.6(9) . . ?
S4 C5 Se2B 117.2(7) . . ?
C5 C6 C7B 106.1(14) . . ?
C5 C6 S3 123.9(9) . . ?
C7B C6 S3 128.9(11) . . ?
C5 C6 Se2A 116.8(8) . . ?
S3 C6 Se2A 119.2(6) . . ?
C8 Se2A C6 87.8(6) . . ?
C8 C7A C5 93.2(15) . . ?
C8 C7A H7A1 113.1 . . ?
C5 C7A H7A1 113.1 . . ?
C8 C7A H7A2 113.1 . . ?
C5 C7A H7A2 113.1 . . ?
H7A1 C7A H7A2 110.5 . . ?
C8 Se2B C5 90.7(7) . . ?
C8 C7B C6 108.9(17) . . ?
C8 C7B H7B1 109.9 . . ?
C6 C7B H7B1 109.9 . . ?
C8 C7B H7B2 109.9 . . ?
C6 C7B H7B2 109.9 . . ?
H7B1 C7B H7B2 108.3 . . ?
C7B C8 Se2B 111.5(14) . . ?
C7A C8 Se2A 121.1(13) . . ?
C7A C8 H8A 107.0 . . ?
Se2A C8 H8A 107.0 . . ?
C7A C8 H8B 107.0 . . ?
Se2A C8 H8B 107.0 . . ?
H8A C8 H8B 106.8 . . ?
S5 Au2 S6 90.42(12) . . ?
S5 Au2 S8 177.77(12) . . ?
S6 Au2 S8 89.68(12) . . ?
S5 Au2 S7 89.19(11) . . ?
S6 Au2 S7 179.31(14) . . ?
S8 Au2 S7 90.69(12) . . ?
C10 S5 Au2 100.3(4) . . ?
C9 S6 Au2 100.7(4) . . ?
C13 S7 Au2 100.2(4) . . ?
C14 S8 Au2 101.0(4) . . ?
C9 C10 C11 116(2) . . ?
C9 C10 S5 124.1(11) . . ?
C11 C10 S5 120.0(19) . . ?
C9 C10 Se3A 119.0(10) . . ?
S5 C10 Se3A 116.6(7) . . ?
C12 Se3 C9 87.8(7) . . ?
C10 C11 C12 105(2) . . ?
C10 C11 H11A 110.8 . . ?
C12 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C9 C11A C12 112(4) . . ?
C9 C11A H11C 109.1 . . ?
C12 C11A H11C 109.1 . . ?
C9 C11A H11D 109.1 . . ?
C12 C11A H11D 109.1 . . ?
H11C C11A H11D 107.9 . . ?
C12 Se3A C10 87.5(7) . . ?
C11A C12 Se3A 113.2(18) . . ?
C11 C12 Se3 113.8(13) . . ?
C11 C12 H12A 108.8 . . ?
Se3 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
Se3 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C15A 107(3) . . ?
C14 C13 S7 125.9(11) . . ?
C15A C13 S7 127(3) . . ?
C14 C13 Se4 113.6(10) . . ?
S7 C13 Se4 120.4(7) . . ?
C13 C14 C15 116.6(14) . . ?
C13 C14 S8 122.1(11) . . ?
C15 C14 S8 120.1(12) . . ?
C13 C14 Se4A 118.7(10) . . ?
S8 C14 Se4A 119.1(7) . . ?
C16 Se4 C13 88.2(6) . . ?
C14 C15 C16 94.5(18) . . ?
C14 C15 H15A 112.8 . . ?
C16 C15 H15A 112.8 . . ?
C14 C15 H15B 112.8 . . ?
C16 C15 H15B 112.8 . . ?
H15A C15 H15B 110.3 . . ?
C13 C15A C16 111(4) . . ?
C13 C15A H15C 109.5 . . ?
C16 C15A H15C 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C16 C15A H15D 109.5 . . ?
H15C C15A H15D 108.1 . . ?
C16 Se4A C14 92.8(8) . . ?
C15A C16 Se4A 111(2) . . ?
C15 C16 Se4 121.5(16) . . ?
C15 C16 H16A 106.9 . . ?
Se4 C16 H16A 106.9 . . ?
C15 C16 H16B 106.9 . . ?
Se4 C16 H16B 106.9 . . ?
H16A C16 H16B 106.7 . . ?
S10 Au3 S10 180.00(10) 7_566 . ?
S10 Au3 S9 90.38(11) 7_566 . ?
S10 Au3 S9 89.62(11) . . ?
S10 Au3 S9 89.62(11) 7_566 7_566 ?
S10 Au3 S9 90.38(11) . 7_566 ?
S9 Au3 S9 180.0 . 7_566 ?
C17 S9 Au3 101.2(4) . . ?
C18 S10 Au3 101.9(5) . . ?
C18 C17 C19A 112.3(18) . . ?
C18 C17 S9 125.4(10) . . ?
C19A C17 S9 121.8(17) . . ?
C18 C17 Se5 115.7(9) . . ?
S9 C17 Se5 118.9(6) . . ?
C17 C18 C19 112.9(18) . . ?
C17 C18 S10 121.8(10) . . ?
C19 C18 S10 125.2(17) . . ?
C17 C18 Se5A 120.7(10) . . ?
S10 C18 Se5A 117.4(7) . . ?
C20 Se5 C17 87.4(6) . . ?
C18 C19 C20 107(2) . . ?
C18 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
C18 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
C17 C19A C20 102(2) . . ?
C17 C19A H19C 111.4 . . ?
C20 C19A H19C 111.4 . . ?
C17 C19A H19D 111.4 . . ?
C20 C19A H19D 111.4 . . ?
H19C C19A H19D 109.3 . . ?
C20 Se5A C18 86.4(7) . . ?
C19 C20 Se5 116.6(17) . . ?
C19A C20 Se5A 117.6(17) . . ?
C19 C20 H20A 108.2 . . ?
Se5 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
Se5 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C10 C9 C11A 106(3) . . ?
C10 C9 S6 124.3(10) . . ?
C11A C9 S6 129(3) . . ?
C10 C9 Se3 115.8(10) . . ?
S6 C9 Se3 119.9(6) . . ?

_refine_diff_density_max         1.218
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.246

