# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 2017558'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON'
;University of Strasbourg
France
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H8 N2 O S4'
_chemical_formula_weight         336.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   6.6912(9)
_cell_length_b                   20.226(3)
_cell_length_c                   10.1274(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1370.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2430
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      29.42

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9721
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.630
_diffrn_reflns_theta_max         29.990
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2051
_reflns_number_gt                1587
_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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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)+(0.0427P)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         2051
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_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
C1 C -0.0158(4) 0.250000 0.3951(2) 0.0276(5) Uani 1 2 d S T P . .
C2 C 0.2648(2) 0.28306(7) 0.56436(14) 0.0247(3) Uani 1 1 d . . . . .
C3 C 0.5476(2) 0.38262(7) 0.55761(15) 0.0248(3) Uani 1 1 d . . . . .
C4 C 0.6400(3) 0.43800(8) 0.61176(16) 0.0296(4) Uani 1 1 d . . . . .
H4 H 0.625307 0.448501 0.702674 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7537(3) 0.47720(8) 0.52913(17) 0.0344(4) Uani 1 1 d . . . . .
H5 H 0.818535 0.514459 0.566947 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6875(3) 0.41344(9) 0.35119(16) 0.0344(4) Uani 1 1 d . . . . .
H6 H 0.702142 0.404857 0.259476 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5728(2) 0.36989(8) 0.42382(16) 0.0291(3) Uani 1 1 d . . . . .
H7 H 0.512961 0.332377 0.383549 0.035 Uiso 1 1 calc R U . . .
N1 N 0.7795(2) 0.46663(7) 0.39985(15) 0.0377(4) Uani 1 1 d . . . . .
O1 O -0.1368(3) 0.250000 0.30757(17) 0.0394(4) Uani 1 2 d S T P . .
S1 S 0.08226(7) 0.32258(2) 0.46941(4) 0.03070(14) Uani 1 1 d . . . . .
S2 S 0.41409(7) 0.33146(2) 0.66858(4) 0.03410(15) Uani 1 1 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
C1 O1 1.201(3) . ?
C1 S1 1.7750(13) . ?
C1 S1 1.7750(13) 7_565 ?
C2 C2 1.338(3) 7_565 ?
C2 S1 1.7480(15) . ?
C2 S2 1.7522(15) . ?
C3 C7 1.389(2) . ?
C3 C4 1.392(2) . ?
C3 S2 1.7696(16) . ?
C4 C5 1.381(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.338(2) . ?
C5 H5 0.9500 . ?
C6 N1 1.333(2) . ?
C6 C7 1.381(2) . ?
C6 H6 0.9500 . ?
C7 H7 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
O1 C1 S1 124.20(6) . . ?
O1 C1 S1 124.20(6) . 7_565 ?
S1 C1 S1 111.58(12) . 7_565 ?
C2 C2 S1 117.21(5) 7_565 . ?
C2 C2 S2 123.97(5) 7_565 . ?
S1 C2 S2 118.31(9) . . ?
C7 C3 C4 118.63(14) . . ?
C7 C3 S2 124.92(12) . . ?
C4 C3 S2 116.39(12) . . ?
C5 C4 C3 117.90(15) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 124.89(16) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
N1 C6 C7 125.05(16) . . ?
N1 C6 H6 117.5 . . ?
C7 C6 H6 117.5 . . ?
C6 C7 C3 117.96(15) . . ?
C6 C7 H7 121.0 . . ?
C3 C7 H7 121.0 . . ?
C6 N1 C5 115.55(15) . . ?
C2 S1 C1 96.50(8) . . ?
C2 S2 C3 103.40(7) . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_CP6
_database_code_depnum_ccdc_archive 'CCDC 2017561'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON'
;University of Strasbourg
France
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H32 Au2 Co N8 S10'
_chemical_formula_weight         1542.32

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_H-M_alt        'P 2/m'
_space_group_name_Hall           '-P 2y'

_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'
'-x, -y, -z'
'x, -y, z'

_cell_length_a                   9.6303(5)
_cell_length_b                   12.2272(6)
_cell_length_c                   17.1845(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.342(2)
_cell_angle_gamma                90
_cell_volume                     2011.12(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.04

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             745
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.132
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            140168
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.1547
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.048
_diffrn_reflns_theta_max         30.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6191
_reflns_number_gt                5268
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0414P)²+33.2876P] 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         6191
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.1999
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.000
_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
C1 C 0.6563(8) 0.4447(8) 0.2233(5) 0.0376(18) Uani 1 1 d . . . . .
C2 C 0.7066(9) 0.2855(9) 0.3406(5) 0.043(2) Uani 1 1 d . . . . .
C3 C 0.7912(9) 0.2139(10) 0.3841(6) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.889087 0.214352 0.380970 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7338(9) 0.1404(10) 0.4330(6) 0.052(3) Uani 1 1 d . . . . .
H4 H 0.795269 0.094861 0.465719 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5153(8) 0.2044(9) 0.3942(5) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.417398 0.202298 0.396981 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5647(9) 0.2826(9) 0.3472(5) 0.042(2) Uani 1 1 d . . . . .
H6 H 0.503014 0.333692 0.319847 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2925(15) 0.2839(12) 0.0221(7) 0.072(4) Uani 1 1 d . . . . .
H7 H 0.359323 0.245757 0.056746 0.086 Uiso 1 1 calc R U . . .
C8 C 0.2001(16) 0.2243(15) -0.0287(9) 0.088(5) Uani 1 1 d . . . . .
H8 H 0.205009 0.146792 -0.026286 0.106 Uiso 1 1 calc R U . . .
C9 C 0.1050(14) 0.2694(13) -0.0807(8) 0.077(4) Uani 1 1 d . . . . .
H9 H 0.044143 0.226616 -0.115759 0.093 Uiso 1 1 calc R U . . .
C10 C 0.0998(11) 0.3819(10) -0.0809(5) 0.051(3) Uani 1 1 d . . . . .
C11 C 0.1919(10) 0.4439(10) -0.0296(5) 0.053(3) Uani 1 1 d . . . . .
C12 C -0.0002(10) 0.4440(12) -0.1344(6) 0.067(4) Uani 1 1 d . . . . .
H12 H -0.066078 0.405853 -0.169632 0.081 Uiso 1 1 calc R U . . .
C13 C 0.2913(9) 0.3897(8) 0.0242(5) 0.046(2) Uani 0.5 1 d . . P . .
C14 C 0.2095(13) 0.000000 0.3955(8) 0.044(3) Uani 1 2 d S T P . .
Au1 Au 0.41425(5) 0.500000 0.08964(3) 0.04061(16) Uani 1 2 d S T P . .
Co1 Co 0.500000 0.000000 0.500000 0.0295(4) Uani 1 4 d S T P . .
N1 N 0.5945(6) 0.1304(6) 0.4366(4) 0.0331(14) Uani 1 1 d . . . . .
N2 N 0.2913(9) 0.3897(8) 0.0242(5) 0.046(2) Uani 0.5 1 d . . P . .
N3 N 0.3248(10) 0.000000 0.4175(6) 0.039(2) Uani 1 2 d S T P . .
S1 S 0.5451(3) 0.3677(2) 0.15822(15) 0.0492(6) Uani 1 1 d . . . . .
S2 S 0.7905(2) 0.3713(3) 0.27857(16) 0.0536(7) Uani 1 1 d . . . . .
S3 S 0.0427(4) 0.000000 0.3659(4) 0.0909(19) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.352(19) 4_565 ?
C1 S1 1.738(9) . ?
C1 S2 1.763(9) . ?
C2 C3 1.362(14) . ?
C2 C6 1.384(11) . ?
C2 S2 1.754(9) . ?
C3 C4 1.386(14) . ?
C3 H3 0.9500 . ?
C4 N1 1.356(10) . ?
C4 H4 0.9500 . ?
C5 N1 1.345(11) . ?
C5 C6 1.370(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C13 1.293(17) . ?
C7 C8 1.383(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.33(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(14) . ?
C10 C12 1.467(15) . ?
C11 C11 1.37(3) 4_565 ?
C11 C13 1.420(14) . ?
C12 C12 1.37(3) 4_565 ?
C12 H12 0.9500 . ?
C13 Au1 2.048(9) . ?
C14 N3 1.133(16) . ?
C14 S3 1.631(13) . ?
Au1 S1 2.295(3) . ?
Au1 S1 2.295(3) 4_565 ?
Co1 N3 2.080(10) 3_656 ?
Co1 N3 2.080(10) . ?
Co1 N1 2.185(7) . ?
Co1 N1 2.185(7) 4 ?
Co1 N1 2.185(7) 2_656 ?
Co1 N1 2.185(7) 3_656 ?

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
C1 C1 S1 122.8(3) 4_565 . ?
C1 C1 S2 120.6(3) 4_565 . ?
S1 C1 S2 115.7(6) . . ?
C3 C2 C6 118.3(8) . . ?
C3 C2 S2 115.5(7) . . ?
C6 C2 S2 126.2(7) . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
N1 C4 C3 123.3(9) . . ?
N1 C4 H4 118.4 . . ?
C3 C4 H4 118.3 . . ?
N1 C5 C6 125.2(7) . . ?
N1 C5 H5 117.4 . . ?
C6 C5 H5 117.4 . . ?
C5 C6 C2 118.5(8) . . ?
C5 C6 H6 120.8 . . ?
C2 C6 H6 120.8 . . ?
C13 C7 C8 122.5(14) . . ?
C13 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C9 C8 C7 123.6(17) . . ?
C9 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C8 C9 C10 116.1(13) . . ?
C8 C9 H9 122.0 . . ?
C10 C9 H9 122.0 . . ?
C9 C10 C11 121.2(11) . . ?
C9 C10 C12 122.7(11) . . ?
C11 C10 C12 116.1(11) . . ?
C11 C11 C10 122.7(7) 4_565 . ?
C11 C11 C13 117.8(6) 4_565 . ?
C10 C11 C13 119.4(11) . . ?
C12 C12 C10 121.2(7) 4_565 . ?
C12 C12 H12 119.4 4_565 . ?
C10 C12 H12 119.4 . . ?
C7 C13 C11 117.1(10) . . ?
C7 C13 Au1 131.9(9) . . ?
C11 C13 Au1 111.0(8) . . ?
N3 C14 S3 178.6(14) . . ?
C13 Au1 C13 82.4(6) 4_565 . ?
C13 Au1 S1 176.4(3) 4_565 . ?
C13 Au1 S1 94.0(3) . . ?
C13 Au1 S1 94.0(3) 4_565 4_565 ?
C13 Au1 S1 176.4(3) . 4_565 ?
S1 Au1 S1 89.67(14) . 4_565 ?
N3 Co1 N3 180.0 3_656 . ?
N3 Co1 N1 89.4(3) 3_656 . ?
N3 Co1 N1 90.6(3) . . ?
N3 Co1 N1 89.4(3) 3_656 4 ?
N3 Co1 N1 90.6(3) . 4 ?
N1 Co1 N1 93.7(4) . 4 ?
N3 Co1 N1 90.6(3) 3_656 2_656 ?
N3 Co1 N1 89.4(3) . 2_656 ?
N1 Co1 N1 86.3(4) . 2_656 ?
N1 Co1 N1 180.0(3) 4 2_656 ?
N3 Co1 N1 90.6(3) 3_656 3_656 ?
N3 Co1 N1 89.4(3) . 3_656 ?
N1 Co1 N1 180.0 . 3_656 ?
N1 Co1 N1 86.3(4) 4 3_656 ?
N1 Co1 N1 93.7(4) 2_656 3_656 ?
C5 N1 C4 114.8(8) . . ?
C5 N1 Co1 121.3(5) . . ?
C4 N1 Co1 123.9(6) . . ?
C14 N3 Co1 156.8(11) . . ?
C1 S1 Au1 102.3(3) . . ?
C2 S2 C1 105.8(4) . . ?

_refine_diff_density_max         4.643
_refine_diff_density_min         -3.499
_refine_diff_density_rms         0.229



####################################################################### 
# 
# 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_CP5
_database_code_depnum_ccdc_archive 'CCDC 2017560'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON'
;University of Strasbourg
France
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H34 Au2 Cl6 Mn N8 S10'
_chemical_formula_weight         1777.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.2529(4)
_cell_length_b                   11.2570(5)
_cell_length_c                   17.2470(7)
_cell_angle_alpha                93.549(2)
_cell_angle_beta                 105.442(2)
_cell_angle_gamma                92.552(2)
_cell_volume                     1724.80(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9698
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             859
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.998
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132896
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         30.312
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             9509
_reflns_number_gt                8614
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0332P)²+2.4915P] 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         9509
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_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
C1 C 0.5528(3) 0.5206(3) 0.69259(18) 0.0310(6) Uani 1 1 d . . . . .
C2 C 0.5607(3) 0.4024(3) 0.70089(18) 0.0322(6) Uani 1 1 d . . . . .
C3 C 0.6129(3) 0.6979(3) 0.8185(2) 0.0356(7) Uani 1 1 d . . . . .
C4 C 0.7631(4) 0.6938(3) 0.8219(2) 0.0390(7) Uani 1 1 d . . . . .
H4 H 0.795817 0.638024 0.787532 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8652(4) 0.7729(3) 0.8764(2) 0.0437(8) Uani 1 1 d . . . . .
H5 H 0.967925 0.771696 0.876622 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6851(5) 0.8473(4) 0.9279(3) 0.0676(13) Uani 1 1 d . . . . .
H6 H 0.657407 0.896760 0.967500 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5737(5) 0.7762(4) 0.8730(3) 0.0620(12) Uani 1 1 d . . . . .
H7 H 0.471411 0.781371 0.872894 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6307(4) 0.2673(3) 0.83482(19) 0.0352(7) Uani 1 1 d . . . . .
C9 C 0.5938(4) 0.2043(4) 0.8943(2) 0.0483(9) Uani 1 1 d . . . . .
H9 H 0.494226 0.201284 0.899728 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7036(5) 0.1467(4) 0.9451(2) 0.0513(9) Uani 1 1 d . . . . .
H10 H 0.677782 0.107268 0.987125 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8784(4) 0.2066(3) 0.8842(2) 0.0440(8) Uani 1 1 d . . . . .
H11 H 0.978862 0.207673 0.880183 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7784(4) 0.2720(3) 0.8323(2) 0.0419(8) Uani 1 1 d . . . . .
H12 H 0.810604 0.319394 0.795545 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7857(3) 0.3001(3) 0.49622(19) 0.0317(6) Uani 1 1 d . . . . .
C14 C 0.7915(4) 0.1830(3) 0.5098(2) 0.0447(8) Uani 1 1 d . . . . .
H14 H 0.754719 0.153519 0.551797 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8516(4) 0.1055(4) 0.4618(3) 0.0552(10) Uani 1 1 d . . . . .
H15 H 0.854693 0.023333 0.471531 0.066 Uiso 1 1 calc R U . . .
C16 C 0.9058(4) 0.1455(4) 0.4014(3) 0.0563(11) Uani 1 1 d . . . . .
H16 H 0.945729 0.091324 0.369327 0.068 Uiso 1 1 calc R U . . .
C17 C 0.9028(4) 0.2667(4) 0.3866(2) 0.0483(9) Uani 1 1 d . . . . .
C18 C 0.8410(3) 0.3428(3) 0.4354(2) 0.0376(7) Uani 1 1 d . . . . .
C19 C 0.8351(3) 0.4672(3) 0.42392(19) 0.0350(7) Uani 1 1 d . . . . .
C20 C 0.8901(3) 0.5153(4) 0.3635(2) 0.0432(8) Uani 1 1 d . . . . .
C21 C 0.8800(4) 0.6383(4) 0.3564(2) 0.0510(10) Uani 1 1 d . . . . .
H21 H 0.916561 0.674800 0.316533 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8179(4) 0.7063(3) 0.4062(2) 0.0448(8) Uani 1 1 d . . . . .
H22 H 0.810692 0.789310 0.400212 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7651(4) 0.6543(3) 0.4659(2) 0.0383(7) Uani 1 1 d . . . . .
H23 H 0.722641 0.702376 0.500318 0.046 Uiso 1 1 calc R U . . .
C24 C 0.9510(4) 0.4361(5) 0.3142(2) 0.0549(10) Uani 1 1 d . . . . .
H24 H 0.988518 0.467303 0.272956 0.066 Uiso 1 1 calc R U . . .
C25 C 0.9570(4) 0.3190(5) 0.3243(3) 0.0573(11) Uani 1 1 d . . . . .
H25 H 0.997630 0.269482 0.289892 0.069 Uiso 1 1 calc R U . . .
C26 C 0.8417(4) 0.9718(4) 1.1451(2) 0.0472(9) Uani 1 1 d . . . . .
N1 N 0.8295(3) 0.8500(3) 0.92812(18) 0.0444(7) Uani 1 1 d . . . . .
N2 N 0.8438(3) 0.1420(3) 0.93943(17) 0.0426(7) Uani 1 1 d . . . . .
N3 N 0.7740(3) 0.5363(2) 0.47512(17) 0.0353(6) Uani 1 1 d . . . . .
N4 N 0.8814(4) 1.0031(3) 1.09415(19) 0.0523(8) Uani 1 1 d . . . . .
S1 S 0.60886(8) 0.59018(6) 0.61643(5) 0.03364(16) Uani 1 1 d . . . . .
S2 S 0.62424(10) 0.30616(7) 0.63575(5) 0.03722(17) Uani 1 1 d . . . . .
S3 S 0.46453(9) 0.61273(8) 0.74987(6) 0.04153(19) Uani 1 1 d . . . . .
S4 S 0.48127(9) 0.33294(9) 0.77005(5) 0.0430(2) Uani 1 1 d . . . . .
S5 S 0.79362(18) 0.91326(16) 1.22174(9) 0.0838(4) Uani 1 1 d . . . . .
Mn1 Mn 1.000000 1.000000 1.000000 0.03712(16) Uani 1 2 d S . P . .
Au1 Au 0.70113(2) 0.43441(2) 0.55492(2) 0.02838(4) Uani 1 1 d . . . . .
C27 C 0.6410(4) 0.9117(3) 0.6702(2) 0.0483(9) Uani 1 1 d . . . . .
H27 H 0.642050 0.826843 0.684240 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.81821(13) 0.98118(12) 0.71617(8) 0.0742(3) Uani 1 1 d . . . . .
Cl2 Cl 0.50272(16) 0.97944(14) 0.70569(10) 0.0851(4) Uani 1 1 d . . . . .
Cl3 Cl 0.60230(15) 0.91255(10) 0.56514(7) 0.0662(3) Uani 1 1 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
C1 C2 1.351(4) . ?
C1 S1 1.749(3) . ?
C1 S3 1.760(3) . ?
C2 S2 1.743(3) . ?
C2 S4 1.762(3) . ?
C3 C4 1.379(4) . ?
C3 C7 1.379(6) . ?
C3 S3 1.756(3) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.320(5) . ?
C5 H5 0.9500 . ?
C6 N1 1.334(5) . ?
C6 C7 1.382(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C12 1.377(5) . ?
C8 C9 1.388(5) . ?
C8 S4 1.754(3) . ?
C9 C10 1.369(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.330(5) . ?
C10 H10 0.9500 . ?
C11 N2 1.329(5) . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.354(5) . ?
C13 C18 1.386(5) . ?
C13 Au1 2.064(3) . ?
C14 C15 1.397(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.362(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(5) . ?
C17 C25 1.446(6) . ?
C18 C19 1.427(5) . ?
C19 N3 1.387(5) . ?
C19 C20 1.403(5) . ?
C20 C21 1.402(6) . ?
C20 C24 1.429(6) . ?
C21 C22 1.369(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(5) . ?
C22 H22 0.9500 . ?
C23 N3 1.350(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.341(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 N4 1.109(5) . ?
C26 S5 1.665(4) . ?
N1 Mn1 2.311(3) . ?
N2 Mn1 2.312(3) 1_545 ?
N3 Au1 2.070(3) . ?
N4 Mn1 2.188(4) . ?
S1 Au1 2.3054(8) . ?
S2 Au1 2.2847(8) . ?
C27 Cl2 1.743(4) . ?
C27 Cl1 1.745(4) . ?
C27 Cl3 1.752(4) . ?
C27 H27 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 122.6(3) . . ?
C2 C1 S3 122.2(3) . . ?
S1 C1 S3 114.79(17) . . ?
C1 C2 S2 122.9(3) . . ?
C1 C2 S4 121.0(3) . . ?
S2 C2 S4 115.47(18) . . ?
C4 C3 C7 117.9(3) . . ?
C4 C3 S3 125.8(3) . . ?
C7 C3 S3 116.3(3) . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 124.4(3) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
N1 C6 C7 123.5(4) . . ?
N1 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C3 C7 C6 119.1(4) . . ?
C3 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C12 C8 C9 117.7(3) . . ?
C12 C8 S4 126.8(2) . . ?
C9 C8 S4 115.6(3) . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 124.4(3) . . ?
N2 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
N2 C11 C12 124.5(3) . . ?
N2 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C8 C12 C11 118.6(3) . . ?
C8 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C18 119.8(3) . . ?
C14 C13 Au1 128.9(3) . . ?
C18 C13 Au1 111.3(2) . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 117.6(4) . . ?
C16 C17 C25 124.9(4) . . ?
C18 C17 C25 117.5(4) . . ?
C13 C18 C17 121.3(3) . . ?
C13 C18 C19 118.1(3) . . ?
C17 C18 C19 120.6(3) . . ?
N3 C19 C20 122.5(3) . . ?
N3 C19 C18 117.0(3) . . ?
C20 C19 C18 120.5(3) . . ?
C21 C20 C19 116.7(4) . . ?
C21 C20 C24 125.3(4) . . ?
C19 C20 C24 117.9(4) . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
N3 C23 C22 120.6(4) . . ?
N3 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C20 122.2(4) . . ?
C25 C24 H24 118.9 . . ?
C20 C24 H24 118.9 . . ?
C24 C25 C17 121.3(4) . . ?
C24 C25 H25 119.3 . . ?
C17 C25 H25 119.3 . . ?
N4 C26 S5 174.1(4) . . ?
C5 N1 C6 116.3(3) . . ?
C5 N1 Mn1 121.4(2) . . ?
C6 N1 Mn1 121.6(3) . . ?
C11 N2 C10 115.8(3) . . ?
C11 N2 Mn1 121.0(3) . 1_545 ?
C10 N2 Mn1 121.9(2) . 1_545 ?
C23 N3 C19 119.0(3) . . ?
C23 N3 Au1 129.3(2) . . ?
C19 N3 Au1 111.7(2) . . ?
C26 N4 Mn1 158.0(4) . . ?
C1 S1 Au1 101.85(11) . . ?
C2 S2 Au1 102.40(10) . . ?
C3 S3 C1 104.53(15) . . ?
C8 S4 C2 105.11(15) . . ?
N4 Mn1 N4 180.00(16) . 2_777 ?
N4 Mn1 N1 89.19(12) . . ?
N4 Mn1 N1 90.81(12) 2_777 . ?
N4 Mn1 N1 90.81(12) . 2_777 ?
N4 Mn1 N1 89.19(12) 2_777 2_777 ?
N1 Mn1 N1 180.00(13) . 2_777 ?
N4 Mn1 N2 87.87(12) . 1_565 ?
N4 Mn1 N2 92.13(12) 2_777 1_565 ?
N1 Mn1 N2 90.25(11) . 1_565 ?
N1 Mn1 N2 89.75(11) 2_777 1_565 ?
N4 Mn1 N2 92.13(12) . 2_767 ?
N4 Mn1 N2 87.87(12) 2_777 2_767 ?
N1 Mn1 N2 89.75(11) . 2_767 ?
N1 Mn1 N2 90.25(11) 2_777 2_767 ?
N2 Mn1 N2 180.00(14) 1_565 2_767 ?
C13 Au1 N3 81.88(12) . . ?
C13 Au1 S2 92.73(9) . . ?
N3 Au1 S2 174.49(8) . . ?
C13 Au1 S1 177.44(9) . . ?
N3 Au1 S1 95.57(8) . . ?
S2 Au1 S1 89.81(3) . . ?
Cl2 C27 Cl1 111.1(2) . . ?
Cl2 C27 Cl3 111.2(2) . . ?
Cl1 C27 Cl3 110.1(2) . . ?
Cl2 C27 H27 108.1 . . ?
Cl1 C27 H27 108.1 . . ?
Cl3 C27 H27 108.1 . . ?

_refine_diff_density_max         2.209
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.100



####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 2017564'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON'
;University of Strasbourg
France
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H36 Au N4 P S8'
_chemical_formula_weight         1153.22

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'
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'
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                   26.2783(8)
_cell_length_b                   7.3186(2)
_cell_length_c                   25.1423(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.6630(10)
_cell_angle_gamma                90
_cell_volume                     4766.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9513
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      29.13

_exptl_crystal_description       platelet
_exptl_crystal_colour            light-green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.509
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26684
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         29.913
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6865
_reflns_number_gt                5630
_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 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0250P)²+2.0151P] 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         6865
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
C1 C -0.11971(9) 0.0090(3) 0.45067(10) 0.0284(5) Uani 1 1 d . . . . .
C2 C -0.11973(9) -0.0638(3) 0.49980(9) 0.0289(5) Uani 1 1 d . . . . .
C3 C -0.18630(8) -0.1450(3) 0.36716(9) 0.0260(4) Uani 1 1 d . . . . .
C4 C -0.22249(8) -0.1414(3) 0.32016(9) 0.0308(5) Uani 1 1 d . . . . .
H4 H -0.241794 -0.033767 0.309653 0.037 Uiso 1 1 calc R U . . .
C5 C -0.22985(9) -0.2969(4) 0.28909(10) 0.0396(6) Uani 1 1 d . . . . .
H5 H -0.254269 -0.291354 0.256667 0.048 Uiso 1 1 calc R U . . .
C6 C -0.17141(11) -0.4555(4) 0.34673(14) 0.0466(7) Uani 1 1 d . . . . .
H6 H -0.153718 -0.566533 0.356919 0.056 Uiso 1 1 calc R U . . .
C7 C -0.15994(9) -0.3065(3) 0.38063(10) 0.0376(6) Uani 1 1 d . . . . .
H7 H -0.134624 -0.315128 0.412292 0.045 Uiso 1 1 calc R U . . .
C8 C -0.18110(9) 0.0583(3) 0.56933(10) 0.0312(5) Uani 1 1 d . . . . .
C9 C -0.17377(11) 0.2378(4) 0.55579(12) 0.0476(7) Uani 1 1 d . . . . .
H9 H -0.166099 0.268369 0.521278 0.057 Uiso 1 1 calc R U . . .
C10 C -0.17782(13) 0.3728(4) 0.59354(14) 0.0548(8) Uani 1 1 d . . . . .
H10 H -0.173261 0.496150 0.583537 0.066 Uiso 1 1 calc R U . . .
C11 C -0.19493(12) 0.1667(5) 0.65434(13) 0.0574(8) Uani 1 1 d . . . . .
H11 H -0.202339 0.139521 0.689190 0.069 Uiso 1 1 calc R U . . .
C12 C -0.19252(12) 0.0221(3) 0.61936(12) 0.0434(6) Uani 1 1 d . . . . .
H12 H -0.198654 -0.099494 0.629879 0.052 Uiso 1 1 calc R U . . .
C13 C -0.05490(8) 1.0350(3) 0.23968(9) 0.0238(4) Uani 1 1 d . . . . .
C14 C -0.05638(8) 1.1667(3) 0.19948(9) 0.0287(5) Uani 1 1 d . . . . .
H14 H -0.030448 1.169222 0.177323 0.034 Uiso 1 1 calc R U . . .
C15 C -0.09579(9) 1.2936(3) 0.19205(10) 0.0330(5) Uani 1 1 d . . . . .
H15 H -0.097529 1.381902 0.164095 0.040 Uiso 1 1 calc R U . . .
C16 C -0.13267(9) 1.2925(3) 0.22518(10) 0.0345(5) Uani 1 1 d . . . . .
H16 H -0.159353 1.381521 0.220434 0.041 Uiso 1 1 calc R U . . .
C17 C -0.13094(8) 1.1626(3) 0.26513(10) 0.0341(5) Uani 1 1 d . . . . .
H17 H -0.156554 1.162646 0.287677 0.041 Uiso 1 1 calc R U . . .
C18 C -0.09224(9) 1.0319(3) 0.27277(10) 0.0282(5) Uani 1 1 d . . . . .
H18 H -0.091262 0.941841 0.300135 0.034 Uiso 1 1 calc R U . . .
C19 C -0.00012(8) 0.7409(3) 0.30738(9) 0.0248(4) Uani 1 1 d . . . . .
C20 C -0.03734(9) 0.6035(3) 0.30394(10) 0.0359(5) Uani 1 1 d . . . . .
H20 H -0.061653 0.588155 0.271740 0.043 Uiso 1 1 calc R U . . .
C21 C -0.03867(11) 0.4903(3) 0.34747(13) 0.0406(6) Uani 1 1 d . . . . .
H21 H -0.063613 0.395382 0.345050 0.049 Uiso 1 1 calc R U . . .
C22 C -0.00380(11) 0.5143(3) 0.39470(12) 0.0379(6) Uani 1 1 d . . . . .
H22 H -0.005604 0.438240 0.424940 0.045 Uiso 1 1 calc R U . . .
C23 C 0.03343(10) 0.6477(3) 0.39809(10) 0.0390(6) Uani 1 1 d . . . . .
H23 H 0.057601 0.662306 0.430433 0.047 Uiso 1 1 calc R U . . .
C24 C 0.03574(9) 0.7608(3) 0.35436(9) 0.0306(5) Uani 1 1 d . . . . .
H24 H 0.061788 0.851786 0.356503 0.037 Uiso 1 1 calc R U . . .
N1 N -0.20521(9) -0.4551(3) 0.30110(11) 0.0444(6) Uani 1 1 d . . . . .
N2 N -0.18763(9) 0.3407(3) 0.64264(11) 0.0537(6) Uani 1 1 d . . . . .
P1 P 0.000000 0.88477(10) 0.250000 0.02254(15) Uani 1 2 d S T P . .
S1 S -0.06319(2) 0.06606(9) 0.42654(2) 0.03447(13) Uani 1 1 d . . . . .
S2 S -0.06348(2) -0.11320(8) 0.54472(2) 0.03288(13) Uani 1 1 d . . . . .
S3 S -0.17677(2) 0.05738(8) 0.40533(3) 0.03213(13) Uani 1 1 d . . . . .
S4 S -0.17685(2) -0.12504(8) 0.52392(3) 0.03561(13) Uani 1 1 d . . . . .
Au1 Au 0.000000 0.000000 0.500000 0.02623(4) Uani 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.345(3) . ?
C1 S1 1.747(3) . ?
C1 S3 1.761(2) . ?
C2 S2 1.741(2) . ?
C2 S4 1.768(2) . ?
C3 C7 1.383(3) . ?
C3 C4 1.387(3) . ?
C3 S3 1.760(2) . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.336(3) . ?
C5 H5 0.9500 . ?
C6 N1 1.328(4) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C12 1.367(4) . ?
C8 C9 1.378(4) . ?
C8 S4 1.778(3) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.324(4) . ?
C10 H10 0.9500 . ?
C11 N2 1.328(4) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.389(3) . ?
C13 C14 1.393(3) . ?
C13 P1 1.797(2) . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.390(3) . ?
C19 C20 1.395(3) . ?
C19 P1 1.786(2) . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
S1 Au1 2.3180(6) . ?
S2 Au1 2.3157(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 123.03(18) . . ?
C2 C1 S3 122.86(19) . . ?
S1 C1 S3 114.10(13) . . ?
C1 C2 S2 123.14(19) . . ?
C1 C2 S4 123.13(18) . . ?
S2 C2 S4 113.70(14) . . ?
C7 C3 C4 117.9(2) . . ?
C7 C3 S3 124.49(17) . . ?
C4 C3 S3 117.58(17) . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 124.9(2) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
N1 C6 C7 125.1(3) . . ?
N1 C6 H6 117.5 . . ?
C7 C6 H6 117.5 . . ?
C3 C7 C6 118.3(2) . . ?
C3 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C12 C8 C9 118.2(2) . . ?
C12 C8 S4 119.5(2) . . ?
C9 C8 S4 122.3(2) . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 124.1(3) . . ?
N2 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N2 C11 C12 124.7(3) . . ?
N2 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
C8 C12 C11 118.5(3) . . ?
C8 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C18 C13 C14 120.6(2) . . ?
C18 C13 P1 122.29(17) . . ?
C14 C13 P1 116.88(17) . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.8(2) . . ?
C17 C18 H18 120.6 . . ?
C13 C18 H18 120.6 . . ?
C24 C19 C20 119.8(2) . . ?
C24 C19 P1 122.14(16) . . ?
C20 C19 P1 118.09(17) . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.9(2) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C6 N1 C5 115.2(2) . . ?
C10 N2 C11 115.8(3) . . ?
C19 P1 C19 107.78(14) 2 . ?
C19 P1 C13 111.52(10) 2 2 ?
C19 P1 C13 110.73(10) . 2 ?
C19 P1 C13 110.73(10) 2 . ?
C19 P1 C13 111.52(10) . . ?
C13 P1 C13 104.61(13) 2 . ?
C1 S1 Au1 102.15(8) . . ?
C2 S2 Au1 102.31(8) . . ?
C3 S3 C1 102.21(10) . . ?
C2 S4 C8 100.21(11) . . ?
S2 Au1 S2 180.0 5_556 . ?
S2 Au1 S1 90.95(2) 5_556 . ?
S2 Au1 S1 89.05(2) . . ?
S2 Au1 S1 89.05(2) 5_556 5_556 ?
S2 Au1 S1 90.95(2) . 5_556 ?
S1 Au1 S1 180.00(2) . 5_556 ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 2017559'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON'
;University of Strasbourg
France
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-10 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         ?
_chemical_formula_sum            'C25 H16 Au N3 S4'
_chemical_formula_weight         683.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0130 8.8020 '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                   17.0312(9)
_cell_length_b                   10.1352(9)
_cell_length_c                   26.7022(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.850(3)
_cell_angle_gamma                90
_cell_volume                     4554.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9564
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.04

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_F_000             2639
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.848
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_process_details   sadabs
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80529
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.346
_diffrn_reflns_theta_max         30.189
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6714
_reflns_number_gt                6041
_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 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0316P)²+13.9392P] 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         6714
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_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
C1 C 0.40488(19) 0.1827(3) 0.13431(13) 0.0242(7) Uani 1 1 d . . . . .
C2 C 0.36078(18) 0.2776(3) 0.15134(12) 0.0226(6) Uani 1 1 d . . . . .
C3 C 0.51364(19) -0.0076(3) 0.17387(12) 0.0247(7) Uani 1 1 d . . . . .
C4 C 0.45055(19) -0.0882(4) 0.18187(12) 0.0263(7) Uani 1 1 d . . . . .
H04 H 0.3985 -0.0532 0.1806 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4657(2) -0.2205(4) 0.19170(13) 0.0301(7) Uani 1 1 d . . . . .
H05 H 0.4223 -0.2751 0.1968 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5971(2) -0.1961(4) 0.18822(14) 0.0320(8) Uani 1 1 d . . . . .
H06 H 0.6488 -0.2332 0.1910 0.038 Uiso 1 1 calc R U . . .
C7 C 0.58921(19) -0.0639(4) 0.17798(13) 0.0281(7) Uani 1 1 d . . . . .
H07 H 0.6341 -0.0117 0.1738 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3450(2) 0.3497(3) 0.24889(13) 0.0231(7) Uani 1 1 d . . . . .
C9 C 0.3449(2) 0.4433(4) 0.28686(13) 0.0322(8) Uani 1 1 d . . . . .
H9 H 0.3740 0.5231 0.2862 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3015(2) 0.4181(4) 0.32562(14) 0.0389(9) Uani 1 1 d . . . . .
H10 H 0.3013 0.4835 0.3511 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2630(2) 0.2172(4) 0.29363(14) 0.0353(8) Uani 1 1 d . . . . .
H11 H 0.2355 0.1365 0.2961 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3037(2) 0.2327(3) 0.25292(13) 0.0272(7) Uani 1 1 d . . . . .
H12 H 0.3034 0.1650 0.2283 0.033 Uiso 1 1 calc R U . . .
C13 C 0.12623(16) 0.2148(3) 0.03392(11) 0.0149(5) Uani 1 1 d . . . . .
C14 C 0.0839(2) 0.3128(4) 0.05096(14) 0.0276(7) Uani 1 1 d . . . . .
H14 H 0.1075 0.3660 0.0785 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0054(2) 0.3369(4) 0.02846(16) 0.0355(9) Uani 1 1 d . . . . .
H15 H -0.0240 0.4056 0.0411 0.043 Uiso 1 1 calc R U . . .
C16 C -0.0294(2) 0.2623(4) -0.01160(15) 0.0348(8) Uani 1 1 d . . . . .
H16 H -0.0826 0.2798 -0.0266 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0131(2) 0.1604(3) -0.03052(14) 0.0267(7) Uani 1 1 d . . . . .
C18 C 0.09181(19) 0.1378(3) -0.00664(12) 0.0209(6) Uani 1 1 d . . . . .
C19 C -0.0171(2) 0.0775(4) -0.07268(13) 0.0311(8) Uani 1 1 d . . . . .
H19 H -0.0702 0.0899 -0.0891 0.037 Uiso 1 1 calc R U . . .
C20 C 0.0279(2) -0.0178(4) -0.08960(13) 0.0293(7) Uani 1 1 d . . . . .
H20 H 0.0059 -0.0703 -0.1178 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1082(2) -0.0413(3) -0.06592(12) 0.0250(7) Uani 1 1 d . . . . .
C22 C 0.13850(18) 0.0380(3) -0.02419(12) 0.0221(6) Uani 1 1 d . . . . .
C23 C 0.2638(2) -0.0699(4) -0.01566(13) 0.0306(7) Uani 1 1 d . . . . .
H23 H 0.3168 -0.0806 0.0011 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2349(3) -0.1497(4) -0.05736(15) 0.0343(9) Uani 1 1 d . . . . .
H24 H 0.2686 -0.2145 -0.0686 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1592(2) -0.1356(4) -0.08200(14) 0.0316(8) Uani 1 1 d . . . . .
H25 H 0.1407 -0.1901 -0.1103 0.038 Uiso 1 1 calc R U . . .
N1 N 0.53705(19) -0.2768(3) 0.19458(12) 0.0323(7) Uani 1 1 d . . . . .
N2 N 0.2596(2) 0.3072(4) 0.32953(13) 0.0408(8) Uani 1 1 d . . . . .
N3 N 0.21604(17) 0.0225(3) 0.00073(11) 0.0282(6) Uani 1 1 d . . . . .
S1 S 0.36967(5) 0.08469(9) 0.08159(3) 0.02786(18) Uani 1 1 d . . . . .
S03 S 0.40007(5) 0.38749(9) 0.20008(3) 0.02960(18) Uani 1 1 d . . . . .
S3 S 0.26428(5) 0.31388(8) 0.12207(3) 0.02500(17) Uani 1 1 d . . . . .
S4 S 0.50628(5) 0.16203(8) 0.15941(4) 0.0352(2) Uani 1 1 d . . . . .
Au1 Au 0.24234(2) 0.15790(2) 0.05914(2) 0.01803(5) Uani 1 1 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
C1 C2 1.342(5) . ?
C1 S1 1.752(3) . ?
C1 S4 1.766(3) . ?
C2 S3 1.747(3) . ?
C2 S03 1.764(3) . ?
C3 C4 1.392(5) . ?
C3 C7 1.397(4) . ?
C3 S4 1.762(3) . ?
C4 C5 1.383(5) . ?
C4 H04 0.9500 . ?
C5 N1 1.334(5) . ?
C5 H05 0.9500 . ?
C6 N1 1.341(5) . ?
C6 C7 1.370(5) . ?
C6 H06 0.9500 . ?
C7 H07 0.9500 . ?
C8 C9 1.389(5) . ?
C8 C12 1.392(5) . ?
C8 S03 1.761(4) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.344(6) . ?
C10 H10 0.9500 . ?
C11 N2 1.331(5) . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.347(4) . ?
C13 C18 1.389(4) . ?
C13 Au1 2.070(3) . ?
C14 C15 1.400(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(5) . ?
C17 C19 1.435(5) . ?
C18 C22 1.411(4) . ?
C19 C20 1.354(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.436(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.401(5) . ?
C21 C22 1.406(5) . ?
C22 N3 1.393(4) . ?
C23 N3 1.357(4) . ?
C23 C24 1.403(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N3 Au1 2.074(3) . ?
S1 Au1 2.2832(8) . ?
S3 Au1 2.2956(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 122.6(3) . . ?
C2 C1 S4 121.5(3) . . ?
S1 C1 S4 115.5(2) . . ?
C1 C2 S3 122.4(3) . . ?
C1 C2 S03 122.3(2) . . ?
S3 C2 S03 114.91(19) . . ?
C4 C3 C7 118.2(3) . . ?
C4 C3 S4 125.1(3) . . ?
C7 C3 S4 116.7(3) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H04 120.9 . . ?
C3 C4 H04 120.9 . . ?
N1 C5 C4 124.6(3) . . ?
N1 C5 H05 117.7 . . ?
C4 C5 H05 117.7 . . ?
N1 C6 C7 124.6(3) . . ?
N1 C6 H06 117.7 . . ?
C7 C6 H06 117.7 . . ?
C6 C7 C3 118.4(3) . . ?
C6 C7 H07 120.8 . . ?
C3 C7 H07 120.8 . . ?
C9 C8 C12 117.9(3) . . ?
C9 C8 S03 116.9(3) . . ?
C12 C8 S03 125.2(3) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 124.3(4) . . ?
N2 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N2 C11 C12 124.7(4) . . ?
N2 C11 H11 117.6 . . ?
C12 C11 H11 117.6 . . ?
C11 C12 C8 118.5(3) . . ?
C11 C12 H12 120.7 . . ?
C8 C12 H12 120.7 . . ?
C14 C13 C18 119.6(3) . . ?
C14 C13 Au1 129.0(2) . . ?
C18 C13 Au1 111.4(2) . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 117.7(3) . . ?
C16 C17 C19 124.9(3) . . ?
C18 C17 C19 117.4(3) . . ?
C13 C18 C22 118.0(3) . . ?
C13 C18 C17 121.2(3) . . ?
C22 C18 C17 120.7(3) . . ?
C20 C19 C17 121.7(3) . . ?
C20 C19 H19 119.1 . . ?
C17 C19 H19 119.1 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C25 C21 C22 117.6(3) . . ?
C25 C21 C20 124.8(3) . . ?
C22 C21 C20 117.6(3) . . ?
N3 C22 C21 121.3(3) . . ?
N3 C22 C18 117.6(3) . . ?
C21 C22 C18 121.1(3) . . ?
N3 C23 C24 119.9(3) . . ?
N3 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C21 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C21 C25 H25 119.7 . . ?
C5 N1 C6 115.9(3) . . ?
C11 N2 C10 115.8(3) . . ?
C23 N3 C22 119.7(3) . . ?
C23 N3 Au1 128.9(2) . . ?
C22 N3 Au1 111.3(2) . . ?
C1 S1 Au1 102.74(11) . . ?
C8 S03 C2 102.95(15) . . ?
C2 S3 Au1 102.63(11) . . ?
C3 S4 C1 103.39(16) . . ?
C13 Au1 N3 81.65(11) . . ?
C13 Au1 S1 175.55(8) . . ?
N3 Au1 S1 93.95(8) . . ?
C13 Au1 S3 94.94(8) . . ?
N3 Au1 S3 176.55(8) . . ?
S1 Au1 S3 89.45(3) . . ?

_refine_diff_density_max         1.585
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.146

####################################################################### 
# 
# 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_CP8
_database_code_depnum_ccdc_archive 'CCDC 2017563'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON'
;University of Strasbourg
France
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 Au Co N7 S8'
_chemical_formula_weight         938.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   17.2166(7)
_cell_length_b                   24.8010(8)
_cell_length_c                   25.0137(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10680.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      22.49

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             3640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.386
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102363
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_av_R_equivalents  0.1578
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.654
_diffrn_reflns_theta_max         30.178
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8063
_reflns_number_gt                4230
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0971P)²+118.7626P] 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         8063
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0876
_refine_ls_wR_factor_ref         0.2338
_refine_ls_wR_factor_gt          0.1982
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_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 0.500000 0.20997(2) 0.95263(2) 0.0476(2) Uani 1 2 d S T P . .
Co1 Co 0.750000 -0.03522(6) 0.750000 0.0351(4) Uani 1 2 d S T P . .
S1 S 0.59483(18) 0.14539(10) 0.96360(11) 0.0596(7) Uani 1 1 d . . . . .
S2 S 0.59586(17) 0.27488(10) 0.94262(11) 0.0564(7) Uani 1 1 d . . . . .
S5 S 0.76505(18) 0.14345(10) 0.95002(12) 0.0648(8) Uani 1 1 d . . . . .
S6 S 0.76720(17) 0.26905(12) 0.93302(13) 0.0683(8) Uani 1 1 d . . . . .
N1 N 0.7552(4) 0.0258(3) 0.8104(3) 0.0431(17) Uani 1 1 d . . . . .
N2 N 0.7475(4) 0.4020(3) 0.8105(3) 0.0383(15) Uani 1 1 d . . . . .
N3 N 0.6286(5) -0.0353(5) 0.7532(5) 0.100(3) Uani 1 1 d . . . . .
N4 N 0.500000 -0.0810(8) 0.7496(7) 0.100(3) Uani 1 2 d S T P . .
C1 C 0.6774(6) 0.1820(4) 0.9445(3) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.6797(6) 0.2343(4) 0.9370(4) 0.055(2) Uani 1 1 d . . . . .
C5 C 0.7588(6) 0.0995(4) 0.8952(4) 0.055(3) Uani 1 1 d . . . . .
C6 C 0.7063(6) 0.1048(4) 0.8534(4) 0.062(3) Uani 1 1 d . . . . .
H6 H 0.670739 0.134091 0.852484 0.074 Uiso 1 1 calc R U . . .
C7 C 0.7065(6) 0.0670(4) 0.8133(4) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.668962 0.070601 0.785698 0.066 Uiso 1 1 calc R U . . .
C8 C 0.8071(6) 0.0216(4) 0.8499(4) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.843309 -0.007280 0.848939 0.072 Uiso 1 1 calc R U . . .
C9 C 0.8106(6) 0.0583(4) 0.8928(4) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.848785 0.054129 0.919871 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7535(6) 0.3186(4) 0.8851(4) 0.048(2) Uani 1 1 d . . . . .
C11 C 0.8001(6) 0.3638(4) 0.8896(4) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.834075 0.367550 0.919280 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7975(5) 0.4028(4) 0.8516(4) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.832674 0.432200 0.854346 0.062 Uiso 1 1 calc R U . . .
C13 C 0.7021(6) 0.3597(4) 0.8067(4) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.666365 0.358196 0.777800 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7032(6) 0.3166(4) 0.8427(4) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.669733 0.286494 0.837939 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5667(7) -0.0363(6) 0.7508(6) 0.100(3) Uani 1 1 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 S1 2.304(3) 11_655 ?
Au1 S1 2.304(3) . ?
Au1 S2 2.319(3) 11_655 ?
Au1 S2 2.319(3) . ?
Co1 N3 2.091(9) . ?
Co1 N3 2.092(9) 8_646 ?
Co1 N1 2.140(7) 8_646 ?
Co1 N1 2.141(7) . ?
Co1 N2 2.171(7) 10_557 ?
Co1 N2 2.171(7) 15_645 ?
S1 C1 1.753(11) . ?
S2 C2 1.765(11) . ?
S5 C5 1.754(10) . ?
S5 C1 1.792(10) . ?
S6 C10 1.733(10) . ?
S6 C2 1.738(11) . ?
N1 C7 1.324(11) . ?
N1 C8 1.336(11) . ?
N2 C13 1.312(11) . ?
N2 C12 1.342(10) . ?
N3 C25 1.068(14) . ?
N4 C25 1.597(18) . ?
N4 C25 1.597(18) 11_655 ?
C1 C2 1.312(14) . ?
C5 C9 1.358(13) . ?
C5 C6 1.391(13) . ?
C6 C7 1.372(13) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.407(14) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C14 1.369(13) . ?
C10 C11 1.384(13) . ?
C11 C12 1.356(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.398(13) . ?
C13 H13 0.9500 . ?
C14 H14 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
S1 Au1 S1 90.27(14) 11_655 . ?
S1 Au1 S2 89.49(10) 11_655 11_655 ?
S1 Au1 S2 179.33(10) . 11_655 ?
S1 Au1 S2 179.33(10) 11_655 . ?
S1 Au1 S2 89.49(10) . . ?
S2 Au1 S2 90.74(13) 11_655 . ?
N3 Co1 N3 179.9(7) . 8_646 ?
N3 Co1 N1 89.2(4) . 8_646 ?
N3 Co1 N1 90.8(4) 8_646 8_646 ?
N3 Co1 N1 90.8(4) . . ?
N3 Co1 N1 89.2(4) 8_646 . ?
N1 Co1 N1 90.0(4) 8_646 . ?
N3 Co1 N2 90.4(4) . 10_557 ?
N3 Co1 N2 89.6(4) 8_646 10_557 ?
N1 Co1 N2 90.8(3) 8_646 10_557 ?
N1 Co1 N2 178.5(3) . 10_557 ?
N3 Co1 N2 89.6(4) . 15_645 ?
N3 Co1 N2 90.4(4) 8_646 15_645 ?
N1 Co1 N2 178.5(3) 8_646 15_645 ?
N1 Co1 N2 90.8(3) . 15_645 ?
N2 Co1 N2 88.4(4) 10_557 15_645 ?
C1 S1 Au1 100.5(3) . . ?
C2 S2 Au1 101.3(3) . . ?
C5 S5 C1 102.7(5) . . ?
C10 S6 C2 105.8(5) . . ?
C7 N1 C8 116.3(8) . . ?
C7 N1 Co1 123.9(6) . . ?
C8 N1 Co1 119.7(6) . . ?
C13 N2 C12 116.7(8) . . ?
C13 N2 Co1 122.4(6) . 10_567 ?
C12 N2 Co1 120.7(6) . 10_567 ?
C25 N3 Co1 174.4(13) . . ?
C25 N4 C25 92.0(14) . 11_655 ?
C2 C1 S1 125.2(8) . . ?
C2 C1 S5 120.9(8) . . ?
S1 C1 S5 112.7(5) . . ?
C1 C2 S6 121.7(8) . . ?
C1 C2 S2 121.8(8) . . ?
S6 C2 S2 115.5(6) . . ?
C9 C5 C6 117.6(9) . . ?
C9 C5 S5 117.6(8) . . ?
C6 C5 S5 124.8(8) . . ?
C7 C6 C5 118.9(9) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N1 C7 C6 124.7(9) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
N1 C8 C9 122.8(9) . . ?
N1 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C5 C9 C8 119.6(9) . . ?
C5 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C14 C10 C11 117.4(9) . . ?
C14 C10 S6 126.5(7) . . ?
C11 C10 S6 116.1(7) . . ?
C12 C11 C10 120.1(9) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N2 C12 C11 123.2(8) . . ?
N2 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N2 C13 C14 123.9(9) . . ?
N2 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C10 C14 C13 118.6(9) . . ?
C10 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N3 C25 N4 137.4(16) . . ?

_refine_diff_density_max         2.512
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.170



####################################################################### 
# 
# 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_CP7
_database_code_depnum_ccdc_archive 'CCDC 2017562'
loop_
_audit_author_name
_audit_author_address
'Stephane BAUDRON'
;University of Strasbourg
France
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H32 Au2 Cd2 N10 S12'
_chemical_formula_weight         1824.35

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'
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'
Cd Cd -0.8075 1.2024 '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      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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.1754(12)
_cell_length_b                   7.5445(4)
_cell_length_c                   37.558(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5716.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.18

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_F_000             3488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.338
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            256169
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         30.111
_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             8423
_reflns_number_gt                6911
_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 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0160P)²+10.8114P] 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         8423
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0539
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_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
C1 C 0.88126(15) 0.4379(4) 0.16130(9) 0.0293(7) Uani 1 1 d . . . . .
C2 C 0.82445(16) 0.4804(4) 0.14429(8) 0.0288(7) Uani 1 1 d . . . . .
C3 C 0.83011(15) 0.4616(5) 0.07063(8) 0.0280(7) Uani 1 1 d . . . . .
C4 C 0.83099(17) 0.2794(5) 0.07355(9) 0.0304(7) Uani 1 1 d . . . . .
H4 H 0.825386 0.223980 0.096061 0.036 Uiso 1 1 calc R U . . .
C5 C 0.84014(17) 0.1786(5) 0.04322(9) 0.0317(7) Uani 1 1 d . . . . .
H5 H 0.840952 0.053195 0.045498 0.038 Uiso 1 1 calc R U . . .
C6 C 0.84532(16) 0.4262(5) 0.00823(8) 0.0298(7) Uani 1 1 d . . . . .
H6 H 0.850183 0.478365 -0.014634 0.036 Uiso 1 1 calc R U . . .
C7 C 0.83598(16) 0.5369(5) 0.03696(9) 0.0297(7) Uani 1 1 d . . . . .
H7 H 0.833600 0.661709 0.033848 0.036 Uiso 1 1 calc R U . . .
C8 C 0.99636(15) 0.3464(5) 0.12420(8) 0.0279(7) Uani 1 1 d . . . . .
C9 C 0.97243(16) 0.1755(5) 0.12060(9) 0.0310(7) Uani 1 1 d . . . . .
H9 H 0.932359 0.141038 0.131927 0.037 Uiso 1 1 calc R U . . .
C10 C 1.00776(16) 0.0561(5) 0.10028(9) 0.0310(7) Uani 1 1 d . . . . .
H10 H 0.990481 -0.060299 0.097647 0.037 Uiso 1 1 calc R U . . .
C11 C 1.08800(16) 0.2612(5) 0.08824(9) 0.0319(7) Uani 1 1 d . . . . .
H11 H 1.128438 0.292465 0.076903 0.038 Uiso 1 1 calc R U . . .
C12 C 1.05631(15) 0.3878(5) 0.10793(8) 0.0286(7) Uani 1 1 d . . . . .
H12 H 1.075007 0.502644 0.110468 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8480(2) 0.1307(5) 0.27864(9) 0.0408(9) Uani 1 1 d . . . . .
H13 H 0.888271 0.156288 0.266572 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8500(3) 0.0532(5) 0.31243(10) 0.0515(11) Uani 1 1 d . . . . .
H14 H 0.891353 0.026227 0.323209 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7918(3) 0.0160(5) 0.33004(10) 0.0533(12) Uani 1 1 d . . . . .
H15 H 0.793093 -0.038131 0.352869 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7311(2) 0.0575(5) 0.31446(10) 0.0459(11) Uani 1 1 d . . . . .
C17 C 0.73174(19) 0.1340(5) 0.28041(9) 0.0340(8) Uani 1 1 d . . . . .
C18 C 0.67148(18) 0.1802(4) 0.26313(9) 0.0335(8) Uani 1 1 d . . . . .
N3 N 0.67504(14) 0.2574(4) 0.22940(9) 0.0347(7) Uani 1 1 d . . . . .
C20 C 0.61961(17) 0.3086(4) 0.21269(11) 0.0359(8) Uani 1 1 d . . . . .
H20 H 0.622123 0.362815 0.189904 0.043 Uiso 1 1 calc R U . . .
C21 C 0.55740(18) 0.2817(5) 0.22908(13) 0.0474(10) Uani 1 1 d . . . . .
H21 H 0.517988 0.316409 0.217130 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5537(2) 0.2055(5) 0.26220(14) 0.0543(12) Uani 1 1 d . . . . .
H22 H 0.511622 0.189949 0.273143 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6101(2) 0.1513(5) 0.27982(11) 0.0465(10) Uani 1 1 d . . . . .
C24 C 0.6113(3) 0.0748(6) 0.31481(12) 0.0582(13) Uani 1 1 d . . . . .
H24 H 0.570522 0.056012 0.326881 0.070 Uiso 1 1 calc R U . . .
C25 C 0.6682(3) 0.0288(5) 0.33112(12) 0.0607(14) Uani 1 1 d . . . . .
H25 H 0.666495 -0.023552 0.354105 0.073 Uiso 1 1 calc R U . . .
N1 N 0.84795(13) 0.2495(4) 0.01065(7) 0.0280(6) Uani 1 1 d . . . . .
N2 N 1.06531(12) 0.0951(4) 0.08396(7) 0.0283(6) Uani 1 1 d . . . . .
C19 C 0.78976(16) 0.1695(4) 0.26300(8) 0.0240(6) Uani 1 1 d . . . . .
S1 S 0.74691(4) 0.42412(11) 0.16122(2) 0.02795(16) Uani 1 1 d . . . . .
S2 S 0.88338(4) 0.31753(12) 0.20095(2) 0.03072(18) Uani 1 1 d . . . . .
S3 S 0.82135(5) 0.61323(12) 0.10581(2) 0.0397(2) Uani 1 1 d . . . . .
S4 S 0.95868(4) 0.52105(13) 0.14749(3) 0.0407(2) Uani 1 1 d . . . . .
S5 S 0.98500(4) 0.31581(12) -0.04294(2) 0.03162(18) Uani 1 1 d . . . . .
S6 S 0.81596(4) 0.28710(13) -0.08520(2) 0.03424(19) Uani 1 1 d . . . . .
Cd1 Cd 0.88318(2) 0.08071(3) -0.03827(2) 0.02365(5) Uani 1 1 d . . . . .
Au1 Au 0.77302(2) 0.28637(2) 0.21378(2) 0.02178(4) Uani 1 1 d . . . . .
N4 N 0.92913(14) -0.1162(4) 0.00045(8) 0.0355(7) Uani 1 1 d . . . . .
C26 C 0.96532(15) -0.1980(4) 0.01756(9) 0.0279(7) Uani 1 1 d . . . . .
N5 N 0.79054(14) -0.1046(4) -0.04257(8) 0.0385(7) Uani 1 1 d . . . . .
C27 C 0.74692(16) -0.1516(4) -0.06010(9) 0.0285(7) Uani 1 1 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
C1 C2 1.351(5) . ?
C1 S2 1.745(4) . ?
C1 S4 1.762(3) . ?
C2 S1 1.741(3) . ?
C2 S3 1.759(3) . ?
C3 C4 1.379(5) . ?
C3 C7 1.392(4) . ?
C3 S3 1.756(3) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.345(4) . ?
C5 H5 0.9500 . ?
C6 N1 1.337(4) . ?
C6 C7 1.377(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.383(5) . ?
C8 C12 1.391(4) . ?
C8 S4 1.755(3) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.345(4) . ?
C10 H10 0.9500 . ?
C11 N2 1.344(4) . ?
C11 C12 1.367(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C19 1.346(5) . ?
C13 C14 1.398(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(5) . ?
C16 C25 1.433(6) . ?
C17 C19 1.367(5) . ?
C17 C18 1.422(5) . ?
C18 N3 1.396(5) . ?
C18 C23 1.405(5) . ?
N3 C20 1.339(5) . ?
N3 Au1 2.074(3) . ?
C20 C21 1.413(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.436(6) . ?
C24 C25 1.346(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N1 Cd1 2.346(3) . ?
N2 Cd1 2.405(3) 5_755 ?
C19 Au1 2.076(3) . ?
S1 Au1 2.2923(8) . ?
S2 Au1 2.2902(8) . ?
S5 C26 1.644(3) 5_755 ?
S5 Cd1 2.7198(9) . ?
S6 C27 1.647(4) 8_765 ?
S6 Cd1 2.7149(9) . ?
Cd1 N4 2.277(3) . ?
Cd1 N5 2.340(3) . ?
N4 C26 1.152(4) . ?
N5 C27 1.154(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S2 123.2(2) . . ?
C2 C1 S4 121.9(3) . . ?
S2 C1 S4 114.52(19) . . ?
C1 C2 S1 122.1(3) . . ?
C1 C2 S3 123.6(3) . . ?
S1 C2 S3 114.01(19) . . ?
C4 C3 C7 118.5(3) . . ?
C4 C3 S3 126.2(3) . . ?
C7 C3 S3 115.2(3) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.1(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N1 C6 C7 123.8(3) . . ?
N1 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C6 C7 C3 118.4(3) . . ?
C6 C7 H7 120.8 . . ?
C3 C7 H7 120.8 . . ?
C9 C8 C12 118.0(3) . . ?
C9 C8 S4 126.7(2) . . ?
C12 C8 S4 115.3(3) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 123.7(3) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N2 C11 C12 123.8(3) . . ?
N2 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C8 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C8 C12 H12 120.4 . . ?
C19 C13 C14 120.8(4) . . ?
C19 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 117.9(4) . . ?
C15 C16 C25 124.2(4) . . ?
C17 C16 C25 117.9(4) . . ?
C19 C17 C16 121.6(4) . . ?
C19 C17 C18 117.8(3) . . ?
C16 C17 C18 120.6(4) . . ?
N3 C18 C23 121.0(4) . . ?
N3 C18 C17 118.2(3) . . ?
C23 C18 C17 120.8(4) . . ?
C20 N3 C18 120.2(3) . . ?
C20 N3 Au1 129.3(3) . . ?
C18 N3 Au1 110.5(2) . . ?
N3 C20 C21 119.7(4) . . ?
N3 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.9(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 117.9(4) . . ?
C22 C23 C24 124.9(4) . . ?
C18 C23 C24 117.1(4) . . ?
C25 C24 C23 122.3(4) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C16 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C16 C25 H25 119.4 . . ?
C6 N1 C5 117.0(3) . . ?
C6 N1 Cd1 120.0(2) . . ?
C5 N1 Cd1 122.1(2) . . ?
C11 N2 C10 116.3(3) . . ?
C11 N2 Cd1 116.9(2) . 5_755 ?
C10 N2 Cd1 125.2(2) . 5_755 ?
C13 C19 C17 119.7(3) . . ?
C13 C19 Au1 128.5(3) . . ?
C17 C19 Au1 111.7(2) . . ?
C2 S1 Au1 102.62(12) . . ?
C1 S2 Au1 102.07(11) . . ?
C3 S3 C2 104.09(15) . . ?
C8 S4 C1 105.27(16) . . ?
C26 S5 Cd1 94.04(11) 5_755 . ?
C27 S6 Cd1 100.04(12) 8_765 . ?
N4 Cd1 N5 88.82(11) . . ?
N4 Cd1 N1 88.70(10) . . ?
N5 Cd1 N1 97.85(10) . . ?
N4 Cd1 N2 85.40(10) . 5_755 ?
N5 Cd1 N2 88.06(10) . 5_755 ?
N1 Cd1 N2 171.57(9) . 5_755 ?
N4 Cd1 S6 173.00(7) . . ?
N5 Cd1 S6 84.20(8) . . ?
N1 Cd1 S6 92.62(7) . . ?
N2 Cd1 S6 93.96(7) 5_755 . ?
N4 Cd1 S5 99.16(7) . . ?
N5 Cd1 S5 171.36(8) . . ?
N1 Cd1 S5 85.72(7) . . ?
N2 Cd1 S5 89.27(7) 5_755 . ?
S6 Cd1 S5 87.79(3) . . ?
N3 Au1 C19 81.85(13) . . ?
N3 Au1 S2 175.70(9) . . ?
C19 Au1 S2 94.18(9) . . ?
N3 Au1 S1 94.15(9) . . ?
C19 Au1 S1 175.49(9) . . ?
S2 Au1 S1 89.76(3) . . ?
C26 N4 Cd1 164.6(3) . . ?
N4 C26 S5 178.1(3) . 5_755 ?
C27 N5 Cd1 146.3(3) . . ?
N5 C27 S6 178.4(3) . 8_755 ?

_refine_diff_density_max         0.947
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.123

