# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_b1701_0m
_database_code_depnum_ccdc_archive 'CCDC 2060086'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H18 S4'
_chemical_formula_sum            'C10 H18 S4'
_chemical_formula_weight         266.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   4.8578(3)
_cell_length_b                   10.6581(6)
_cell_length_c                   12.0302(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.676(4)
_cell_angle_gamma                90
_cell_volume                     622.18(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    870
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      4.62
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.483
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.5676
_exptl_absorpt_correction_T_min  0.4554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1350 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.8023. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             284
_exptl_crystal_size_max          1.177
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12460
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.366
_diffrn_reflns_theta_min         2.554
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2726
_reflns_number_total             3000
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+0.1124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0566
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.38966(3) 0.68650(2) 0.27249(2) 0.01335(4) Uani 1 1 d . . . . .
S2 S 0.55383(4) 0.77004(2) 0.50612(2) 0.01489(4) Uani 1 1 d . . . . .
C1 C 0.56245(13) 0.64485(6) 0.40421(5) 0.01228(10) Uani 1 1 d . . . . .
H1 H 0.759212 0.624679 0.390850 0.015 Uiso 1 1 calc R U . . .
C2 C 0.42412(14) 0.52745(6) 0.44841(6) 0.01485(11) Uani 1 1 d . . . . .
H2A H 0.414175 0.463008 0.389093 0.018 Uiso 1 1 calc R U . . .
H2B H 0.233158 0.548511 0.466960 0.018 Uiso 1 1 calc R U . . .
C3 C 0.60324(15) 0.81841(7) 0.23645(6) 0.01609(12) Uani 1 1 d . . . . .
H3A H 0.794568 0.788528 0.229304 0.019 Uiso 1 1 calc R U . . .
H3B H 0.537019 0.851191 0.162988 0.019 Uiso 1 1 calc R U . . .
C4 C 0.60509(15) 0.92505(6) 0.32057(6) 0.01712(12) Uani 1 1 d . . . . .
H4A H 0.412956 0.951614 0.331519 0.021 Uiso 1 1 calc R U . . .
H4B H 0.704645 0.997532 0.290267 0.021 Uiso 1 1 calc R U . . .
C5 C 0.74053(15) 0.88880(7) 0.43267(6) 0.01686(12) Uani 1 1 d . . . . .
H5A H 0.757716 0.964736 0.479882 0.020 Uiso 1 1 calc R U . . .
H5B H 0.928845 0.857565 0.420852 0.020 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.8134(6) . ?
S1 C3 1.8119(7) . ?
S2 C1 1.8139(7) . ?
S2 C5 1.8111(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.5275(9) . ?
C2 C2 1.5301(13) 3_666 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5216(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5225(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C1 98.75(3) . . ?
C5 S2 C1 99.00(3) . . ?
S1 C1 S2 112.72(3) . . ?
S1 C1 H1 108.6 . . ?
S2 C1 H1 108.6 . . ?
C2 C1 S1 108.15(4) . . ?
C2 C1 S2 110.05(4) . . ?
C2 C1 H1 108.6 . . ?
C1 C2 C2 113.12(7) . 3_666 ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C2 C2 H2A 109.0 3_666 . ?
C2 C2 H2B 109.0 3_666 . ?
H2A C2 H2B 107.8 . . ?
S1 C3 H3A 108.8 . . ?
S1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 S1 113.96(5) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 112.86(6) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
S2 C5 H5A 108.8 . . ?
S2 C5 H5B 108.8 . . ?
C4 C5 S2 113.82(5) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C2 172.28(6) . . . 3_666 ?
S1 C3 C4 C5 66.34(7) . . . . ?
S2 C1 C2 C2 -64.19(8) . . . 3_666 ?
C1 S1 C3 C4 -60.25(6) . . . . ?
C1 S2 C5 C4 59.94(6) . . . . ?
C3 S1 C1 S2 61.41(4) . . . . ?
C3 S1 C1 C2 -176.69(5) . . . . ?
C3 C4 C5 S2 -66.06(7) . . . . ?
C5 S2 C1 S1 -61.41(4) . . . . ?
C5 S2 C1 C2 177.77(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b1712_0m
_database_code_depnum_ccdc_archive 'CCDC 2060088'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2019-12-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H18 Cu2 I2 S4'
_chemical_formula_sum            'C10 H18 Cu2 I2 S4'
_chemical_formula_weight         647.36
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   6.0654(2)
_cell_length_b                   8.2884(3)
_cell_length_c                   8.4381(3)
_cell_angle_alpha                88.411(2)
_cell_angle_beta                 87.976(2)
_cell_angle_gamma                86.729(2)
_cell_volume                     423.11(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7284
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.518
_exptl_absorpt_coefficient_mu    6.635
_exptl_absorpt_correction_T_max  0.5642
_exptl_absorpt_correction_T_min  0.4763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.8442.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14022
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.492
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1918
_reflns_number_total             2144
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+0.3455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.06119(4) 0.77780(3) 0.34142(3) 0.01376(8) Uani 1 1 d . . . . .
Cu1 Cu -0.05563(7) 0.90373(5) 0.61814(5) 0.01301(11) Uani 1 1 d . . . . .
S1 S 0.16124(14) 0.83859(11) 0.83169(10) 0.01284(17) Uani 1 1 d . . . . .
S2 S 0.58404(14) 0.82860(11) 0.63079(10) 0.01173(17) Uani 1 1 d . . . . .
C1 C 0.5579(6) 0.9400(4) 0.9425(4) 0.0132(7) Uani 1 1 d . . . . .
H1A H 0.707443 0.975639 0.913642 0.016 Uiso 1 1 calc R U . . .
H1B H 0.574677 0.832252 0.995736 0.016 Uiso 1 1 calc R U . . .
C2 C 0.4280(5) 0.9269(4) 0.7922(4) 0.0120(7) Uani 1 1 d . . . . .
H2 H 0.393129 1.040500 0.754111 0.014 Uiso 1 1 calc R U . . .
C3 C 0.2437(6) 0.6254(5) 0.8640(4) 0.0177(8) Uani 1 1 d . . . . .
H3A H 0.327256 0.613940 0.962687 0.021 Uiso 1 1 calc R U . . .
H3B H 0.108637 0.564520 0.880524 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3826(6) 0.5491(5) 0.7317(5) 0.0194(8) Uani 1 1 d . . . . .
H4A H 0.300943 0.561731 0.632200 0.023 Uiso 1 1 calc R U . . .
H4B H 0.405926 0.431898 0.755762 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6063(6) 0.6216(4) 0.7062(5) 0.0169(7) Uani 1 1 d . . . . .
H5A H 0.697588 0.555029 0.630320 0.020 Uiso 1 1 calc R U . . .
H5B H 0.682696 0.618149 0.808071 0.020 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6414(5) . ?
I1 Cu1 2.6690(5) 2_576 ?
Cu1 Cu1 2.6131(9) 2_576 ?
Cu1 S1 2.3025(9) . ?
Cu1 S2 2.3045(9) 1_455 ?
S1 C2 1.830(4) . ?
S1 C3 1.825(4) . ?
S2 C2 1.816(3) . ?
S2 C5 1.813(4) . ?
C1 C1 1.533(7) 2_677 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(5) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.505(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.521(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 58.950(17) . 2_576 ?
I1 Cu1 I1 121.050(17) . 2_576 ?
Cu1 Cu1 I1 59.998(18) 2_576 2_576 ?
Cu1 Cu1 I1 61.052(17) 2_576 . ?
S1 Cu1 I1 118.40(3) . . ?
S1 Cu1 I1 94.81(3) . 2_576 ?
S1 Cu1 Cu1 124.50(3) . 2_576 ?
S1 Cu1 S2 118.02(3) . 1_455 ?
S2 Cu1 I1 107.86(3) 1_455 2_576 ?
S2 Cu1 I1 97.77(3) 1_455 . ?
S2 Cu1 Cu1 116.73(3) 1_455 2_576 ?
C2 S1 Cu1 107.51(12) . . ?
C3 S1 Cu1 116.99(13) . . ?
C3 S1 C2 101.85(16) . . ?
C2 S2 Cu1 111.13(12) . 1_655 ?
C5 S2 Cu1 103.65(12) . 1_655 ?
C5 S2 C2 100.96(17) . . ?
C1 C1 H1A 109.3 2_677 . ?
C1 C1 H1B 109.3 2_677 . ?
H1A C1 H1B 108.0 . . ?
C2 C1 C1 111.5(4) . 2_677 ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
S1 C2 H2 105.9 . . ?
S2 C2 S1 111.98(19) . . ?
S2 C2 H2 105.9 . . ?
C1 C2 S1 112.4(2) . . ?
C1 C2 S2 114.0(2) . . ?
C1 C2 H2 105.9 . . ?
S1 C3 H3A 108.5 . . ?
S1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 S1 115.2(3) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.4(3) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
S2 C5 H5A 109.1 . . ?
S2 C5 H5B 109.1 . . ?
C4 C5 S2 112.7(3) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C2 S2 -68.51(19) . . . . ?
Cu1 S1 C2 C1 161.6(2) . . . . ?
Cu1 S1 C3 C4 61.9(3) . . . . ?
Cu1 S2 C2 S1 -168.00(13) 1_655 . . . ?
Cu1 S2 C2 C1 -39.0(3) 1_655 . . . ?
Cu1 S2 C5 C4 177.3(2) 1_655 . . . ?
S1 C3 C4 C5 64.1(4) . . . . ?
C1 C1 C2 S1 -65.9(4) 2_677 . . . ?
C1 C1 C2 S2 165.3(3) 2_677 . . . ?
C2 S1 C3 C4 -55.0(3) . . . . ?
C2 S2 C5 C4 62.1(3) . . . . ?
C3 S1 C2 S2 55.0(2) . . . . ?
C3 S1 C2 C1 -74.9(3) . . . . ?
C3 C4 C5 S2 -67.8(4) . . . . ?
C5 S2 C2 S1 -58.6(2) . . . . ?
C5 S2 C2 C1 70.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b1809_0m
_database_code_depnum_ccdc_archive 'CCDC 2060101'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H18 Hg I2 S4'
_chemical_formula_sum            'C10 H18 Hg I2 S4'
_chemical_formula_weight         720.87
_chemical_melting_point          ?
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   9.3903(3)
_cell_length_b                   9.8817(3)
_cell_length_c                   10.0545(3)
_cell_angle_alpha                68.8700(10)
_cell_angle_beta                 79.6750(10)
_cell_angle_gamma                86.6570(10)
_cell_volume                     856.14(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.210
_shelx_estimated_absorpt_T_min   0.065
_exptl_absorpt_coefficient_mu    13.062
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.2322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1155 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.4114.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.174
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14810
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.578
_diffrn_reflns_theta_min         2.204
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS PHOTON100 area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5216
_reflns_number_total             5243
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         3.109
_refine_diff_density_min         -2.459
_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       0.0081(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+1.3255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Hg1 Hg 0.61041(2) 0.22828(2) 0.70470(2) 0.01043(5) Uani 1 1 d . . . . .
I1 I 0.65171(2) 0.44712(2) 0.79421(2) 0.01161(6) Uani 1 1 d . . . . .
I2 I 0.34672(2) 0.17198(2) 0.65921(2) 0.01318(6) Uani 1 1 d . . . . .
S1 S 0.66396(8) -0.01295(8) 0.91943(8) 0.00866(13) Uani 1 1 d . . . . .
S2 S 0.94972(8) -0.03671(9) 0.73554(8) 0.01171(14) Uani 1 1 d . . . . .
S3 S 0.79109(8) 0.25229(8) 0.46313(8) 0.00805(13) Uani 1 1 d . . . . .
S4 S 0.93932(8) 0.50910(9) 0.22099(8) 0.01029(14) Uani 1 1 d . . . . .
C1 C 0.8555(3) -0.0591(3) 0.9152(3) 0.0085(5) Uani 1 1 d . . . . .
H1 H 0.862458 -0.163305 0.977752 0.010 Uiso 1 1 calc R U . . .
C2 C 0.9277(3) 0.0328(4) 0.9788(3) 0.0101(5) Uani 1 1 d . . . . .
H2A H 0.862358 0.039304 1.065173 0.012 Uiso 1 1 calc R U . . .
H2B H 0.944508 0.132247 0.906626 0.012 Uiso 1 1 calc R U . . .
C3 C 0.6064(4) -0.1467(4) 0.8549(4) 0.0118(5) Uani 1 1 d . . . . .
H3A H 0.622534 -0.244766 0.924125 0.014 Uiso 1 1 calc R U . . .
H3B H 0.501174 -0.136097 0.853435 0.014 Uiso 1 1 calc R U . . .
C4 C 0.6844(4) -0.1351(4) 0.7051(4) 0.0115(5) Uani 1 1 d . . . . .
H4A H 0.668310 -0.036936 0.636105 0.014 Uiso 1 1 calc R U . . .
H4B H 0.640592 -0.205903 0.675020 0.014 Uiso 1 1 calc R U . . .
C5 C 0.8469(4) -0.1620(4) 0.6940(4) 0.0149(6) Uani 1 1 d . . . . .
H5A H 0.886295 -0.157764 0.594418 0.018 Uiso 1 1 calc R U . . .
H5B H 0.862459 -0.261565 0.760462 0.018 Uiso 1 1 calc R U . . .
C6 C 0.8615(3) 0.4363(3) 0.4114(3) 0.0087(5) Uani 1 1 d . . . . .
H6 H 0.781695 0.500714 0.432985 0.010 Uiso 1 1 calc R U . . .
C7 C 0.9776(3) 0.4256(3) 0.5042(3) 0.0092(5) Uani 1 1 d . . . . .
H7A H 0.939758 0.366430 0.606075 0.011 Uiso 1 1 calc R U . . .
H7B H 1.063572 0.375978 0.470823 0.011 Uiso 1 1 calc R U . . .
C8 C 0.6608(4) 0.2794(4) 0.3429(3) 0.0125(6) Uani 1 1 d . . . . .
H8A H 0.615273 0.185022 0.361483 0.015 Uiso 1 1 calc R U . . .
H8B H 0.583642 0.344634 0.364942 0.015 Uiso 1 1 calc R U . . .
C9 C 0.7279(4) 0.3442(4) 0.1835(3) 0.0139(6) Uani 1 1 d . . . . .
H9A H 0.654500 0.344646 0.123920 0.017 Uiso 1 1 calc R U . . .
H9B H 0.808940 0.282196 0.162634 0.017 Uiso 1 1 calc R U . . .
C10 C 0.7841(4) 0.4987(4) 0.1407(3) 0.0134(6) Uani 1 1 d . . . . .
H10A H 0.705158 0.558245 0.170377 0.016 Uiso 1 1 calc R U . . .
H10B H 0.810912 0.540810 0.034063 0.016 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 I1 2.6950(2) . ?
Hg1 I2 2.7203(2) . ?
Hg1 S1 2.6712(8) . ?
Hg1 S3 2.6436(7) . ?
S1 C1 1.826(3) . ?
S1 C3 1.813(3) . ?
S2 C1 1.805(3) . ?
S2 C5 1.815(3) . ?
S3 C6 1.830(3) . ?
S3 C8 1.813(3) . ?
S4 C6 1.812(3) . ?
S4 C10 1.813(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.529(4) . ?
C2 C2 1.534(6) 2_757 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.525(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C7 1.533(4) . ?
C7 C7 1.522(6) 2_766 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.528(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Hg1 I2 121.843(8) . . ?
S1 Hg1 I1 105.027(17) . . ?
S1 Hg1 I2 102.866(17) . . ?
S3 Hg1 I1 110.603(17) . . ?
S3 Hg1 I2 105.525(17) . . ?
S3 Hg1 S1 110.53(2) . . ?
C1 S1 Hg1 114.34(10) . . ?
C3 S1 Hg1 99.23(11) . . ?
C3 S1 C1 99.45(14) . . ?
C1 S2 C5 100.00(15) . . ?
C6 S3 Hg1 101.01(10) . . ?
C8 S3 Hg1 99.12(11) . . ?
C8 S3 C6 101.89(15) . . ?
C6 S4 C10 100.46(15) . . ?
S1 C1 H1 108.0 . . ?
S2 C1 S1 112.69(16) . . ?
S2 C1 H1 108.0 . . ?
C2 C1 S1 109.6(2) . . ?
C2 C1 S2 110.3(2) . . ?
C2 C1 H1 108.0 . . ?
C1 C2 C2 111.2(3) . 2_757 ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C2 C2 H2A 109.4 2_757 . ?
C2 C2 H2B 109.4 2_757 . ?
H2A C2 H2B 108.0 . . ?
S1 C3 H3A 108.7 . . ?
S1 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 S1 114.0(2) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C3 C4 C5 114.6(3) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
S2 C5 H5A 108.4 . . ?
S2 C5 H5B 108.4 . . ?
C4 C5 S2 115.7(2) . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
S3 C6 H6 109.6 . . ?
S4 C6 S3 111.37(16) . . ?
S4 C6 H6 109.6 . . ?
C7 C6 S3 106.5(2) . . ?
C7 C6 S4 110.2(2) . . ?
C7 C6 H6 109.6 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C7 C7 C6 111.9(3) 2_766 . ?
C7 C7 H7A 109.2 2_766 . ?
C7 C7 H7B 109.2 2_766 . ?
H7A C7 H7B 107.9 . . ?
S3 C8 H8A 109.0 . . ?
S3 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 S3 113.1(2) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C10 112.6(3) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
S4 C10 H10A 108.9 . . ?
S4 C10 H10B 108.9 . . ?
C9 C10 S4 113.5(2) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg1 S1 C1 S2 -43.05(19) . . . . ?
Hg1 S1 C1 C2 80.2(2) . . . . ?
Hg1 S1 C3 C4 57.0(2) . . . . ?
Hg1 S3 C6 S4 -159.98(13) . . . . ?
Hg1 S3 C6 C7 79.8(2) . . . . ?
Hg1 S3 C8 C9 161.9(2) . . . . ?
S1 C1 C2 C2 162.2(3) . . . 2_757 ?
S1 C3 C4 C5 63.3(3) . . . . ?
S2 C1 C2 C2 -73.1(4) . . . 2_757 ?
S3 C6 C7 C7 -167.7(3) . . . 2_766 ?
S3 C8 C9 C10 -65.9(3) . . . . ?
S4 C6 C7 C7 71.3(4) . . . 2_766 ?
C1 S1 C3 C4 -59.7(3) . . . . ?
C1 S2 C5 C4 56.2(3) . . . . ?
C3 S1 C1 S2 61.65(19) . . . . ?
C3 S1 C1 C2 -175.1(2) . . . . ?
C3 C4 C5 S2 -61.5(4) . . . . ?
C5 S2 C1 S1 -59.7(2) . . . . ?
C5 S2 C1 C2 177.5(2) . . . . ?
C6 S3 C8 C9 58.5(3) . . . . ?
C6 S4 C10 C9 -61.5(3) . . . . ?
C8 S3 C6 S4 -58.10(19) . . . . ?
C8 S3 C6 C7 -178.3(2) . . . . ?
C8 C9 C10 S4 68.0(3) . . . . ?
C10 S4 C6 S3 58.71(19) . . . . ?
C10 S4 C6 C7 176.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_b2464_0m
_database_code_depnum_ccdc_archive 'CCDC 2152463'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H27 Br2 Cu2 S6'
_chemical_formula_sum            'C15 H27 Br2 Cu2 S6'
_chemical_formula_weight         686.62
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9413(15)
_cell_length_b                   13.0872(11)
_cell_length_c                   14.5879(17)
_cell_angle_alpha                90
_cell_angle_beta                 115.754(5)
_cell_angle_gamma                90
_cell_volume                     2225.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1189
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      3.22
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.269
_exptl_absorpt_coefficient_mu    6.065
_exptl_absorpt_correction_T_max  0.5645
_exptl_absorpt_correction_T_min  0.4030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.7139.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47344
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.568
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5399
_reflns_number_total             6754
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         6754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0122P)²+7.2211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C9(H9), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br -0.02192(3) 0.28358(2) 0.36106(2) 0.01519(6) Uani 1 1 d . . . . .
Br2 Br 0.14140(3) 0.22686(2) 0.18043(2) 0.01516(6) Uani 1 1 d . . . . .
Cu1 Cu 0.16144(3) 0.26575(3) 0.51489(3) 0.01536(8) Uani 1 1 d . . . . .
Cu2 Cu 0.05398(3) 0.35915(3) 0.24932(3) 0.01568(8) Uani 1 1 d . . . . .
S1 S 0.21584(7) 0.09730(6) 0.51621(5) 0.01482(14) Uani 1 1 d . . . . .
S2 S 0.11376(7) -0.08830(6) 0.38752(5) 0.01440(14) Uani 1 1 d . . . . .
S3 S 0.27880(6) 0.40470(6) 0.54122(5) 0.01447(14) Uani 1 1 d . . . . .
S4 S 0.18297(6) 0.48859(6) 0.32256(5) 0.01431(14) Uani 1 1 d . . . . .
S5 S 0.58154(7) 0.24819(6) 0.40760(6) 0.02004(16) Uani 1 1 d . . . . .
S6 S 0.52151(7) 0.36431(7) 0.21228(6) 0.02167(17) Uani 1 1 d . . . . .
C1 C 0.2995(3) 0.1007(2) 0.4426(2) 0.0157(6) Uani 1 1 d . . . . .
H1A H 0.259182 0.144645 0.382225 0.019 Uiso 1 1 calc R U . . .
H1B H 0.374688 0.132651 0.484722 0.019 Uiso 1 1 calc R U . . .
C2 C 0.3200(3) -0.0033(2) 0.4071(2) 0.0167(6) Uani 1 1 d . . . . .
H2A H 0.357251 -0.048684 0.466895 0.020 Uiso 1 1 calc R U . . .
H2B H 0.373131 0.004601 0.375109 0.020 Uiso 1 1 calc R U . . .
C3 C 0.2096(3) -0.0532(2) 0.3312(2) 0.0181(6) Uani 1 1 d . . . . .
H3A H 0.228981 -0.115286 0.303119 0.022 Uiso 1 1 calc R U . . .
H3B H 0.169212 -0.005449 0.274110 0.022 Uiso 1 1 calc R U . . .
C4 C 0.0841(3) 0.0393(2) 0.4209(2) 0.0148(6) Uani 1 1 d . . . . .
H4 H 0.056670 0.082431 0.358193 0.018 Uiso 1 1 calc R U . . .
C5 C -0.0116(3) 0.0362(2) 0.4560(2) 0.0167(6) Uani 1 1 d . . . . .
H5A H -0.022828 0.105894 0.476468 0.020 Uiso 1 1 calc R U . . .
H5B H -0.083990 0.015489 0.397780 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2032(3) 0.5155(2) 0.5578(2) 0.0171(6) Uani 1 1 d . . . . .
H6A H 0.176542 0.499141 0.610278 0.020 Uiso 1 1 calc R U . . .
H6B H 0.258153 0.572966 0.583871 0.020 Uiso 1 1 calc R U . . .
C7 C 0.1004(3) 0.5506(2) 0.4616(2) 0.0168(6) Uani 1 1 d . . . . .
H7A H 0.046093 0.492789 0.434560 0.020 Uiso 1 1 calc R U . . .
H7B H 0.060525 0.605909 0.479755 0.020 Uiso 1 1 calc R U . . .
C8 C 0.1312(3) 0.5888(2) 0.3784(2) 0.0186(6) Uani 1 1 d . . . . .
H8A H 0.191098 0.642105 0.407043 0.022 Uiso 1 1 calc R U . . .
H8B H 0.062629 0.620893 0.324079 0.022 Uiso 1 1 calc R U . . .
C9 C 0.3082(3) 0.4487(2) 0.4362(2) 0.0157(6) Uani 1 1 d . . . . .
H9 H 0.361099 0.508646 0.460990 0.019 Uiso 1 1 calc R U . . .
C10 C 0.3709(3) 0.3647(2) 0.4087(2) 0.0170(6) Uani 1 1 d . . . . .
H10A H 0.317699 0.306795 0.378363 0.020 Uiso 1 1 calc R U . . .
H10B H 0.435308 0.339770 0.471763 0.020 Uiso 1 1 calc R U . . .
C11 C 0.4181(3) 0.3993(2) 0.3341(2) 0.0183(6) Uani 1 1 d . . . . .
H11A H 0.355473 0.431172 0.274130 0.022 Uiso 1 1 calc R U . . .
H11B H 0.478003 0.451767 0.367302 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4688(3) 0.3115(3) 0.2991(2) 0.0168(6) Uani 1 1 d . . . . .
H12 H 0.406768 0.260961 0.261479 0.020 Uiso 1 1 calc R U . . .
C13 C 0.5716(3) 0.2480(3) 0.1774(2) 0.0237(7) Uani 1 1 d . . . . .
H13A H 0.505870 0.200893 0.144603 0.028 Uiso 1 1 calc R U . . .
H13B H 0.600768 0.264857 0.126731 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6652(3) 0.1938(3) 0.2664(3) 0.0246(7) Uani 1 1 d . . . . .
H14A H 0.728922 0.242197 0.302396 0.030 Uiso 1 1 calc R U . . .
H14B H 0.695512 0.136966 0.240434 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6230(3) 0.1518(3) 0.3410(3) 0.0272(8) Uani 1 1 d . . . . .
H15A H 0.684417 0.109188 0.391793 0.033 Uiso 1 1 calc R U . . .
H15B H 0.556297 0.106836 0.303558 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4685(5) . ?
Br1 Cu2 2.4477(5) . ?
Br2 Cu1 2.5403(5) 4_565 ?
Br2 Cu2 2.5049(5) . ?
Cu1 S1 2.3117(9) . ?
Cu1 S3 2.2922(9) . ?
Cu2 S2 2.3247(9) 2 ?
Cu2 S4 2.2908(9) . ?
S1 C1 1.826(3) . ?
S1 C4 1.832(3) . ?
S2 C3 1.818(3) . ?
S2 C4 1.827(3) . ?
S3 C6 1.823(3) . ?
S3 C9 1.825(3) . ?
S4 C8 1.818(3) . ?
S4 C9 1.820(3) . ?
S5 C12 1.821(3) . ?
S5 C15 1.810(3) . ?
S6 C12 1.816(3) . ?
S6 C13 1.811(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 1.0000 . ?
C4 C5 1.533(4) . ?
C5 C5 1.516(6) 3_556 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.526(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C9 C10 1.520(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.529(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.517(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Br1 Cu1 97.945(19) . . ?
Cu2 Br2 Cu1 127.267(17) . 4_565 ?
Br1 Cu1 Br2 113.937(19) . 4_566 ?
S1 Cu1 Br1 105.47(2) . . ?
S1 Cu1 Br2 100.66(2) . 4_566 ?
S3 Cu1 Br1 112.49(2) . . ?
S3 Cu1 Br2 98.30(2) . 4_566 ?
S3 Cu1 S1 125.31(3) . . ?
Br1 Cu2 Br2 111.701(18) . . ?
S2 Cu2 Br1 101.31(3) 2 . ?
S2 Cu2 Br2 106.02(2) 2 . ?
S4 Cu2 Br1 114.21(2) . . ?
S4 Cu2 Br2 109.49(3) . . ?
S4 Cu2 S2 113.64(3) . 2 ?
C1 S1 Cu1 103.19(10) . . ?
C1 S1 C4 99.10(13) . . ?
C4 S1 Cu1 102.07(10) . . ?
C3 S2 Cu2 104.62(10) . 2_545 ?
C3 S2 C4 98.83(14) . . ?
C4 S2 Cu2 105.87(10) . 2_545 ?
C6 S3 Cu1 107.38(11) . . ?
C6 S3 C9 100.40(14) . . ?
C9 S3 Cu1 118.30(10) . . ?
C8 S4 Cu2 114.00(11) . . ?
C8 S4 C9 98.91(14) . . ?
C9 S4 Cu2 113.12(10) . . ?
C15 S5 C12 99.38(16) . . ?
C13 S6 C12 99.50(15) . . ?
S1 C1 H1A 108.6 . . ?
S1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 S1 114.5(2) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 C3 112.6(3) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
S2 C3 H3A 109.0 . . ?
S2 C3 H3B 109.0 . . ?
C2 C3 S2 112.9(2) . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
S1 C4 H4 107.7 . . ?
S2 C4 S1 110.30(16) . . ?
S2 C4 H4 107.7 . . ?
C5 C4 S1 112.3(2) . . ?
C5 C4 S2 111.0(2) . . ?
C5 C4 H4 107.7 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C5 C5 C4 114.0(3) 3_556 . ?
C5 C5 H5A 108.7 3_556 . ?
C5 C5 H5B 108.7 3_556 . ?
H5A C5 H5B 107.6 . . ?
S3 C6 H6A 108.6 . . ?
S3 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 S3 114.9(2) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C6 114.1(3) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
S4 C8 H8A 108.9 . . ?
S4 C8 H8B 108.9 . . ?
C7 C8 S4 113.3(2) . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
S3 C9 H9 107.6 . . ?
S4 C9 S3 115.27(17) . . ?
S4 C9 H9 107.6 . . ?
C10 C9 S3 108.9(2) . . ?
C10 C9 S4 109.5(2) . . ?
C10 C9 H9 107.6 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.4(3) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.3(3) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
S5 C12 H12 108.9 . . ?
S6 C12 S5 112.17(16) . . ?
S6 C12 H12 108.9 . . ?
C11 C12 S5 110.6(2) . . ?
C11 C12 S6 107.2(2) . . ?
C11 C12 H12 108.9 . . ?
S6 C13 H13A 108.8 . . ?
S6 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 S6 113.8(2) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.5(3) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
S5 C15 H15A 108.6 . . ?
S5 C15 H15B 108.6 . . ?
C14 C15 S5 114.5(2) . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 C2 -164.6(2) . . . . ?
Cu1 S1 C4 S2 167.56(12) . . . . ?
Cu1 S1 C4 C5 -68.0(2) . . . . ?
Cu1 S3 C6 C7 -70.4(2) . . . . ?
Cu1 S3 C9 S4 60.64(19) . . . . ?
Cu1 S3 C9 C10 -62.8(2) . . . . ?
Cu2 S2 C3 C2 172.6(2) 2_545 . . . ?
Cu2 S2 C4 S1 -171.94(11) 2_545 . . . ?
Cu2 S2 C4 C5 63.0(2) 2_545 . . . ?
Cu2 S4 C8 C7 59.7(2) . . . . ?
Cu2 S4 C9 S3 -62.44(18) . . . . ?
Cu2 S4 C9 C10 60.7(2) . . . . ?
S1 C1 C2 C3 65.3(3) . . . . ?
S1 C4 C5 C5 -68.1(4) . . . 3_556 ?
S2 C4 C5 C5 55.9(4) . . . 3_556 ?
S3 C6 C7 C8 -64.4(3) . . . . ?
S3 C9 C10 C11 -170.2(2) . . . . ?
S4 C9 C10 C11 63.0(3) . . . . ?
S6 C13 C14 C15 66.6(4) . . . . ?
C1 S1 C4 S2 61.87(18) . . . . ?
C1 S1 C4 C5 -173.7(2) . . . . ?
C1 C2 C3 S2 -67.1(3) . . . . ?
C3 S2 C4 S1 -63.90(17) . . . . ?
C3 S2 C4 C5 171.0(2) . . . . ?
C4 S1 C1 C2 -59.8(2) . . . . ?
C4 S2 C3 C2 63.5(2) . . . . ?
C6 S3 C9 S4 -55.7(2) . . . . ?
C6 S3 C9 C10 -179.2(2) . . . . ?
C6 C7 C8 S4 68.3(3) . . . . ?
C8 S4 C9 S3 58.5(2) . . . . ?
C8 S4 C9 C10 -178.3(2) . . . . ?
C9 S3 C6 C7 53.9(3) . . . . ?
C9 S4 C8 C7 -60.6(3) . . . . ?
C9 C10 C11 C12 -173.7(3) . . . . ?
C10 C11 C12 S5 -57.1(3) . . . . ?
C10 C11 C12 S6 -179.6(2) . . . . ?
C12 S5 C15 C14 59.6(3) . . . . ?
C12 S6 C13 C14 -60.8(3) . . . . ?
C13 S6 C12 S5 60.5(2) . . . . ?
C13 S6 C12 C11 -177.9(2) . . . . ?
C13 C14 C15 S5 -66.2(4) . . . . ?
C15 S5 C12 S6 -59.8(2) . . . . ?
C15 S5 C12 C11 -179.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b1813_0m
_database_code_depnum_ccdc_archive 'CCDC 2060103'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H9 Br2 Hg S2'
_chemical_formula_sum            'C5 H9 Br2 Hg S2'
_chemical_formula_weight         493.65
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   8.2012(3)
_cell_length_b                   13.2979(5)
_cell_length_c                   18.6993(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.1840(10)
_cell_angle_gamma                90
_cell_volume                     2036.17(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.277
_shelx_estimated_absorpt_T_min   0.068
_exptl_absorpt_coefficient_mu    23.309
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1536 before and 0.0668 after correction. The Ratio of minimum to maximum transmission is 0.4076. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30365
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.540
_diffrn_reflns_theta_min         2.921
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2907
_reflns_number_total             3110
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.579
_refine_diff_density_min         -1.943
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+2.2875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Hg1 Hg 0.37634(2) 0.56421(2) 0.34202(2) 0.01658(5) Uani 1 1 d . . . . .
Br1 Br 0.67944(4) 0.54499(3) 0.32075(2) 0.01433(7) Uani 1 1 d . . . . .
Br2 Br 0.30722(4) 0.73548(2) 0.39206(2) 0.01728(8) Uani 1 1 d . . . . .
S1 S 0.12566(9) 0.45108(6) 0.33281(4) 0.01259(14) Uani 1 1 d . . . . .
S2 S 0.32319(9) 0.41314(7) 0.46833(4) 0.01397(14) Uani 1 1 d . . . . .
C1 C 0.1192(4) 0.4282(2) 0.42882(17) 0.0112(5) Uani 1 1 d . . . . .
H1 H 0.057113 0.364634 0.436109 0.013 Uiso 1 1 calc R U . . .
C2 C 0.0287(4) 0.5150(2) 0.46312(16) 0.0123(5) Uani 1 1 d . . . . .
H2A H -0.066961 0.534391 0.431498 0.015 Uiso 1 1 calc R U . . .
H2B H 0.102036 0.573975 0.468340 0.015 Uiso 1 1 calc R U . . .
C3 C 0.3778(4) 0.2982(3) 0.42331(19) 0.0186(6) Uani 1 1 d . . . . .
H3A H 0.487803 0.277107 0.441985 0.022 Uiso 1 1 calc R U . . .
H3B H 0.299975 0.244780 0.435545 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3783(4) 0.3063(3) 0.34170(18) 0.0176(7) Uani 1 1 d . . . . .
H4A H 0.457635 0.358774 0.329318 0.021 Uiso 1 1 calc R U . . .
H4B H 0.416132 0.241632 0.322350 0.021 Uiso 1 1 calc R U . . .
C5 C 0.2122(4) 0.3319(3) 0.30546(18) 0.0170(6) Uani 1 1 d . . . . .
H5A H 0.134625 0.277397 0.315744 0.020 Uiso 1 1 calc R U . . .
H5B H 0.222951 0.333419 0.252999 0.020 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Br1 3.0634(4) 2_655 ?
Hg1 Br1 2.5519(3) . ?
Hg1 Br2 2.5383(4) . ?
Hg1 S1 2.5456(8) . ?
S1 C1 1.825(3) . ?
S1 C5 1.821(3) . ?
S2 C1 1.802(3) . ?
S2 C3 1.813(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.532(4) . ?
C2 C2 1.534(6) 5_566 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.530(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.526(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Hg1 Br1 85.973(10) . 2_655 ?
Br2 Hg1 Br1 112.750(12) . . ?
Br2 Hg1 Br1 114.645(11) . 2_655 ?
Br2 Hg1 S1 111.05(2) . . ?
S1 Hg1 Br1 78.929(19) . 2_655 ?
S1 Hg1 Br1 136.08(2) . . ?
Hg1 Br1 Hg1 93.068(10) . 2_655 ?
C1 S1 Hg1 95.71(10) . . ?
C5 S1 Hg1 101.98(11) . . ?
C5 S1 C1 99.46(15) . . ?
C1 S2 C3 98.68(16) . . ?
S1 C1 H1 108.5 . . ?
S2 C1 S1 110.16(17) . . ?
S2 C1 H1 108.5 . . ?
C2 C1 S1 109.1(2) . . ?
C2 C1 S2 111.9(2) . . ?
C2 C1 H1 108.5 . . ?
C1 C2 C2 111.1(3) . 5_566 ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C2 C2 H2A 109.4 5_566 . ?
C2 C2 H2B 109.4 5_566 . ?
H2A C2 H2B 108.0 . . ?
S2 C3 H3A 108.6 . . ?
S2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 S2 114.7(3) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.0(3) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
S1 C5 H5A 108.5 . . ?
S1 C5 H5B 108.5 . . ?
C4 C5 S1 114.9(2) . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg1 S1 C1 S2 -39.16(15) . . . . ?
Hg1 S1 C1 C2 84.0(2) . . . . ?
Hg1 S1 C5 C4 39.6(3) . . . . ?
S1 C1 C2 C2 161.7(3) . . . 5_566 ?
S2 C1 C2 C2 -76.1(4) . . . 5_566 ?
S2 C3 C4 C5 -62.1(4) . . . . ?
C1 S1 C5 C4 -58.4(3) . . . . ?
C1 S2 C3 C4 61.7(3) . . . . ?
C3 S2 C1 S1 -65.16(19) . . . . ?
C3 S2 C1 C2 173.3(2) . . . . ?
C3 C4 C5 S1 60.1(4) . . . . ?
C5 S1 C1 S2 64.02(18) . . . . ?
C5 S1 C1 C2 -172.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b1583_0m
_database_code_depnum_ccdc_archive 'CCDC 2060085'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-02-01
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H9 Cl Cu S2'
_chemical_formula_sum            'C5 H9 Cl Cu S2'
_chemical_formula_weight         232.23
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.3202(9)
_cell_length_b                   6.7228(3)
_cell_length_c                   6.1576(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.814(2)
_cell_angle_gamma                90
_cell_volume                     744.92(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7625
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    3.751
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.4639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0810 before and 0.0522 after correction. The Ratio of minimum to maximum transmission is 0.8765. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7287
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.477
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1064
_reflns_number_total             1217
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.279
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+4.4715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.44138(3) 1.000000 0.77757(10) 0.01336(15) Uani 1 2 d S T P . .
Cl1 Cl 0.56887(6) 1.000000 0.83043(18) 0.0128(2) Uani 1 2 d S T P . .
S1 S 0.37820(4) 0.72246(11) 0.63006(12) 0.01039(16) Uani 1 1 d . . . . .
C1 C 0.4337(2) 0.500000 0.7165(7) 0.0097(7) Uani 1 2 d S T P . .
H1 H 0.446786 0.500000 0.881640 0.012 Uiso 1 2 calc R U P . .
C2 C 0.5057(2) 0.500000 0.6266(7) 0.0102(7) Uani 1 2 d S T P . .
H2A H 0.535063 0.381134 0.683503 0.012 Uiso 0.5 1 calc R U P . .
H2B H 0.535063 0.618866 0.683503 0.012 Uiso 0.5 1 calc R U P . .
C3 C 0.30780(17) 0.6898(5) 0.8000(5) 0.0129(6) Uani 1 1 d . . . . .
H3A H 0.332383 0.687008 0.957564 0.015 Uiso 1 1 calc R U . . .
H3B H 0.273779 0.805472 0.778558 0.015 Uiso 1 1 calc R U . . .
C4 C 0.2624(2) 0.500000 0.7468(8) 0.0126(8) Uani 1 2 d S T P . .
H4A H 0.239830 0.500000 0.587561 0.015 Uiso 1 2 calc R U P . .
H4B H 0.221509 0.500000 0.831394 0.015 Uiso 1 2 calc R U 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
Cu1 Cl1 2.4559(12) 5_677 ?
Cu1 Cl1 2.2969(12) . ?
Cu1 S1 2.2917(8) 6_575 ?
Cu1 S1 2.2917(8) . ?
S1 C1 1.830(3) . ?
S1 C3 1.820(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.524(6) . ?
C2 C2 1.533(9) 5_666 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl1 97.12(4) . 5_677 ?
S1 Cu1 Cl1 105.28(3) 6_575 5_677 ?
S1 Cu1 Cl1 118.73(3) 6_575 . ?
S1 Cu1 Cl1 118.73(3) . . ?
S1 Cu1 Cl1 105.28(3) . 5_677 ?
S1 Cu1 S1 109.01(5) . 6_575 ?
Cu1 Cl1 Cu1 82.88(4) . 5_677 ?
C1 S1 Cu1 109.78(12) . . ?
C3 S1 Cu1 103.30(11) . . ?
C3 S1 C1 98.55(17) . . ?
S1 C1 S1 109.6(2) . 6_565 ?
S1 C1 H1 108.1 6_565 . ?
S1 C1 H1 108.1 . . ?
C2 C1 S1 111.45(18) . 6_565 ?
C2 C1 S1 111.45(18) . . ?
C2 C1 H1 108.1 . . ?
C1 C2 C2 114.0(4) . 5_666 ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C2 C2 H2A 108.7 5_666 . ?
C2 C2 H2B 108.7 5_666 . ?
H2A C2 H2B 107.6 . . ?
S1 C3 H3A 108.9 . . ?
S1 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 S1 113.2(2) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C3 C4 C3 113.6(4) . 6_565 ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 6_565 . ?
C3 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 6_565 . ?
H4A C4 H4B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 S1 172.39(15) . . . 6_565 ?
Cu1 S1 C1 C2 -63.8(3) . . . . ?
Cu1 S1 C3 C4 -174.6(2) . . . . ?
S1 C1 C2 C2 61.40(19) 6_565 . . 5_666 ?
S1 C1 C2 C2 -61.40(19) . . . 5_666 ?
S1 C3 C4 C3 65.5(4) . . . 6_565 ?
C1 S1 C3 C4 -61.8(3) . . . . ?
C3 S1 C1 S1 64.9(2) . . . 6_565 ?
C3 S1 C1 C2 -171.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b2065
_database_code_depnum_ccdc_archive 'CCDC 2060110'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 Br2 Hg S4'
_chemical_formula_sum            'C10 H20 Br2 Hg S4'
_chemical_formula_weight         628.91
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.2203(3)
_cell_length_b                   22.7657(9)
_cell_length_c                   4.4494(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     832.66(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.521
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.3910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0857 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.6928.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             588
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -1.00 0.1460
-1.00 0.00 0.00 0.1660
-1.00 -1.00 1.00 0.1460
0.00 1.00 -1.00 0.0190
0.00 -1.00 1.00 0.0160
-1.00 1.00 -1.00 0.1470
1.00 -1.00 1.00 0.0920
0.00 -1.00 -1.00 0.0220
0.00 1.00 1.00 0.0150
0.00 1.00 0.00 0.0180
0.00 -1.00 0.00 0.0170

_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            18946
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.981
_diffrn_reflns_theta_min         3.057
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1923
_reflns_number_total             2004
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.498(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0058P)²+0.9928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0334
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.502(8)
 0.498(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: Hg1A(0.4875) Hg1B(0.0125)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Hg1A Hg 0.500000 0.500000 0.43405(6) 0.01470(7) Uani 0.975 2 d S T P A 1
Hg1B Hg 0.500000 0.500000 0.045(3) 0.043(3) Uani 0.025 2 d S T P A 2
Br1 Br 0.73615(6) 0.54520(2) 0.74312(12) 0.01669(11) Uani 1 1 d . . . . .
S1 S 0.64694(16) 0.41634(6) 0.1352(3) 0.0145(3) Uani 1 1 d . . . . .
S2 S 0.71764(17) 0.28829(6) 0.1728(3) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.5887(7) 0.3469(2) 0.3105(14) 0.0150(13) Uani 1 1 d . . . . .
H1 H 0.600958 0.350145 0.533515 0.018 Uiso 1 1 calc R U . . .
C2 C 0.8521(6) 0.4230(2) 0.2822(13) 0.0162(11) Uani 1 1 d . . . . .
H2A H 0.899347 0.460611 0.211967 0.019 Uiso 1 1 calc R U . . .
H2B H 0.847038 0.424410 0.504374 0.019 Uiso 1 1 calc R U . . .
C3 C 0.9640(6) 0.3728(2) 0.1878(12) 0.0187(12) Uani 1 1 d . . . . .
H3A H 0.966878 0.370994 -0.034443 0.022 Uiso 1 1 calc R U . . .
H3B H 1.075612 0.381568 0.258353 0.022 Uiso 1 1 calc R U . . .
C4 C 0.9136(6) 0.3132(2) 0.3081(14) 0.0214(13) Uani 1 1 d . . . . .
H4A H 0.910328 0.315090 0.530297 0.026 Uiso 1 1 calc R U . . .
H4B H 0.997176 0.283987 0.251073 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4132(7) 0.3326(2) 0.2347(16) 0.0195(13) Uani 1 1 d . . . . .
H5A H 0.342358 0.363811 0.311628 0.029 Uiso 1 1 calc R U . . .
H5B H 0.383034 0.295134 0.327231 0.029 Uiso 1 1 calc R U . . .
H5C H 0.400927 0.329792 0.016061 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1A Br1 2.5919(5) 2_665 ?
Hg1A Br1 2.5920(5) . ?
Hg1A S1 2.6182(13) . ?
Hg1A S1 2.6182(13) 2_665 ?
Hg1B Br1 2.575(8) 1_554 ?
Hg1B Br1 2.575(8) 2_664 ?
Hg1B S1 2.291(3) . ?
Hg1B S1 2.291(3) 2_665 ?
S1 C1 1.828(6) . ?
S1 C2 1.815(5) . ?
S2 C1 1.810(5) . ?
S2 C4 1.811(6) . ?
C1 H1 1.0000 . ?
C1 C5 1.517(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Hg1A Br1 115.91(3) 2_665 . ?
Br1 Hg1A S1 109.04(3) . 2_665 ?
Br1 Hg1A S1 109.04(3) 2_665 . ?
Br1 Hg1A S1 102.28(3) . . ?
Br1 Hg1A S1 102.28(3) 2_665 2_665 ?
S1 Hg1A S1 118.95(6) . 2_665 ?
Br1 Hg1B Br1 117.1(6) 2_664 1_554 ?
S1 Hg1B Br1 91.50(15) 2_665 2_664 ?
S1 Hg1B Br1 91.50(15) . 1_554 ?
S1 Hg1B Br1 99.02(16) 2_665 1_554 ?
S1 Hg1B Br1 99.02(16) . 2_664 ?
S1 Hg1B S1 159.8(8) . 2_665 ?
C1 S1 Hg1A 106.98(18) . . ?
C1 S1 Hg1B 131.0(2) . . ?
C2 S1 Hg1A 100.63(17) . . ?
C2 S1 Hg1B 118.9(2) . . ?
C2 S1 C1 99.3(3) . . ?
C1 S2 C4 100.2(3) . . ?
S1 C1 H1 109.4 . . ?
S2 C1 S1 109.9(3) . . ?
S2 C1 H1 109.4 . . ?
C5 C1 S1 109.8(4) . . ?
C5 C1 S2 108.9(4) . . ?
C5 C1 H1 109.4 . . ?
S1 C2 H2A 108.9 . . ?
S1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 S1 113.4(3) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.1(4) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
S2 C4 H4A 108.8 . . ?
S2 C4 H4B 108.8 . . ?
C3 C4 S2 114.0(4) . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg1A S1 C1 S2 -167.7(2) . . . . ?
Hg1A S1 C1 C5 72.6(4) . . . . ?
Hg1A S1 C2 C3 170.5(4) . . . . ?
Hg1B S1 C1 S2 154.2(5) . . . . ?
Hg1B S1 C1 C5 34.4(7) . . . . ?
Hg1B S1 C2 C3 -150.6(5) . . . . ?
S1 C2 C3 C4 -64.2(6) . . . . ?
C1 S1 C2 C3 61.1(4) . . . . ?
C1 S2 C4 C3 -59.8(4) . . . . ?
C2 S1 C1 S2 -63.4(3) . . . . ?
C2 S1 C1 C5 176.8(4) . . . . ?
C2 C3 C4 S2 63.2(6) . . . . ?
C4 S2 C1 S1 62.8(3) . . . . ?
C4 S2 C1 C5 -176.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.502(8)
2 0.498(8)

####################################################################### 
# 
# 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_mo_c0156_0m
_database_code_depnum_ccdc_archive 'CCDC 2060104'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-09-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 Hg2 I4 S4'
_chemical_formula_sum            'C10 H20 Hg2 I4 S4'
_chemical_formula_weight         1177.28
_chemical_melting_point          ?
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   9.7812(8)
_cell_length_b                   10.0360(10)
_cell_length_c                   11.6356(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.630(3)
_cell_angle_gamma                90
_cell_volume                     1142.13(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.210
_shelx_estimated_absorpt_T_min   0.078
_exptl_absorpt_coefficient_mu    19.188
_exptl_absorpt_correction_T_max  0.5658
_exptl_absorpt_correction_T_min  0.0564
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1402 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.0997.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            51194
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.735
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC microfocus sealed tube, Iys 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3019
_reflns_number_total             3032
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.818
_refine_diff_density_min         -2.483
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       0.00232(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         3032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0062P)²+5.8201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0454
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Hg1 Hg 0.55364(2) 0.50275(2) 0.67081(2) 0.02226(6) Uani 1 1 d . . . . .
I1 I 0.39382(2) 0.39668(2) 0.83020(2) 0.01908(7) Uani 1 1 d . . . . .
I2 I 0.67817(2) 0.37337(2) 0.49463(2) 0.01492(6) Uani 1 1 d . . . . .
S1 S 0.65127(9) 0.73832(8) 0.71384(7) 0.01447(16) Uani 1 1 d . . . . .
S2 S 0.67224(10) 1.00481(8) 0.60571(9) 0.01795(18) Uani 1 1 d . . . . .
C1 C 0.6445(4) 0.8295(3) 0.5785(3) 0.0137(6) Uani 1 1 d . . . . .
H1 H 0.552473 0.816979 0.541808 0.016 Uiso 1 1 calc R U . . .
C2 C 0.5044(4) 0.8113(4) 0.7870(3) 0.0195(7) Uani 1 1 d . . . . .
H2A H 0.420259 0.789893 0.742704 0.023 Uiso 1 1 calc R U . . .
H2B H 0.496239 0.769769 0.863831 0.023 Uiso 1 1 calc R U . . .
C3 C 0.5142(4) 0.9621(4) 0.8015(3) 0.0215(7) Uani 1 1 d . . . . .
H3A H 0.434349 0.993346 0.845531 0.026 Uiso 1 1 calc R U . . .
H3B H 0.597479 0.983280 0.847042 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5191(4) 1.0378(4) 0.6881(3) 0.0197(7) Uani 1 1 d . . . . .
H4A H 0.513842 1.134474 0.704165 0.024 Uiso 1 1 calc R U . . .
H4B H 0.438022 1.013330 0.641009 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7536(4) 0.7757(4) 0.4989(3) 0.0181(7) Uani 1 1 d . . . . .
H5A H 0.843942 0.787192 0.534841 0.027 Uiso 1 1 calc R U . . .
H5B H 0.750230 0.824400 0.425893 0.027 Uiso 1 1 calc R U . . .
H5C H 0.737123 0.680793 0.484533 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 I1 2.6609(3) . ?
Hg1 I2 3.2088(3) 3_666 ?
Hg1 I2 2.7252(3) . ?
Hg1 S1 2.5965(9) . ?
S1 C1 1.822(4) . ?
S1 C2 1.831(4) . ?
S2 C1 1.808(4) . ?
S2 C4 1.817(4) . ?
C1 H1 1.0000 . ?
C1 C5 1.521(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Hg1 I2 127.196(10) . . ?
I1 Hg1 I2 99.004(11) . 3_666 ?
I2 Hg1 I2 92.985(10) . 3_666 ?
S1 Hg1 I1 116.58(2) . . ?
S1 Hg1 I2 91.08(2) . 3_666 ?
S1 Hg1 I2 114.36(2) . . ?
Hg1 I2 Hg1 87.015(10) . 3_666 ?
C1 S1 Hg1 106.31(11) . . ?
C1 S1 C2 100.37(17) . . ?
C2 S1 Hg1 99.50(13) . . ?
C1 S2 C4 98.42(17) . . ?
S1 C1 H1 109.3 . . ?
S2 C1 S1 109.49(18) . . ?
S2 C1 H1 109.3 . . ?
C5 C1 S1 109.2(2) . . ?
C5 C1 S2 110.3(2) . . ?
C5 C1 H1 109.3 . . ?
S1 C2 H2A 108.9 . . ?
S1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 S1 113.5(3) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.7(3) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
S2 C4 H4A 108.8 . . ?
S2 C4 H4B 108.8 . . ?
C3 C4 S2 113.6(3) . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg1 S1 C1 S2 166.70(13) . . . . ?
Hg1 S1 C1 C5 -72.4(2) . . . . ?
Hg1 S1 C2 C3 -167.0(3) . . . . ?
S1 C2 C3 C4 61.8(4) . . . . ?
C1 S1 C2 C3 -58.4(3) . . . . ?
C1 S2 C4 C3 63.9(3) . . . . ?
C2 S1 C1 S2 63.5(2) . . . . ?
C2 S1 C1 C5 -175.6(3) . . . . ?
C2 C3 C4 S2 -65.5(4) . . . . ?
C4 S2 C1 S1 -65.2(2) . . . . ?
C4 S2 C1 C5 174.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_b2369_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2164215'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-02-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H42 Br6 Cu6 N2 S8'
_chemical_formula_sum            'C24 H42 Br6 Cu6 N2 S8'
_chemical_formula_weight         1475.77
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   7.8786(4)
_cell_length_b                   9.8046(5)
_cell_length_c                   26.8573(15)
_cell_angle_alpha                87.562(2)
_cell_angle_beta                 83.924(2)
_cell_angle_gamma                87.249(2)
_cell_volume                     2059.14(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      36.30
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.313
_exptl_absorpt_coefficient_mu    9.293
_exptl_absorpt_correction_T_max  0.567596
_exptl_absorpt_correction_T_min  0.277780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1333 before and 0.0441 after correction.
 
For component 2:
 wR2(int) was 0.1771 before and 0.0638 after correction.
 The Ratio of minimum to maximum transmission is 0.49.

Final HKLF 4 output contains 268009 reflections, Rint = 0.0509
 (149813 with I > 3sig(I), Rint = 0.0426)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   0.567596
_exptl_transmission_factor_min   0.277780
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19959
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.329
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'INCOATEC microfocus sealed tube, Iys 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17106
_reflns_number_total             19959
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.832
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         19959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+1.1705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C11(H11), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br -0.25558(2) -0.52537(2) -0.04993(2) 0.01394(3) Uani 1 1 d . . . . .
Br2 Br -0.77761(2) -1.04526(2) -0.44704(2) 0.01544(3) Uani 1 1 d . . . . .
Br3 Br -0.91507(2) -0.77725(2) -0.34226(2) 0.01370(3) Uani 1 1 d . . . . .
Br4 Br -0.74135(2) -0.46888(2) -0.43701(2) 0.01413(3) Uani 1 1 d . . . . .
Br5 Br -0.24725(2) 0.04047(2) -0.06059(2) 0.01345(3) Uani 1 1 d . . . . .
Br6 Br -0.08664(2) -0.25341(2) -0.16125(2) 0.01367(3) Uani 1 1 d . . . . .
Cu1 Cu -0.35590(3) -0.73428(2) -0.09312(2) 0.01491(4) Uani 1 1 d . . . . .
Cu2 Cu -0.69275(3) -0.91927(2) -0.38105(2) 0.01453(4) Uani 1 1 d . . . . .
Cu3 Cu -0.71113(3) -0.58586(2) -0.35701(2) 0.01251(4) Uani 1 1 d . . . . .
Cu4 Cu -0.65220(3) -0.25601(2) -0.40131(2) 0.01536(4) Uani 1 1 d . . . . .
Cu5 Cu -0.28273(3) -0.04713(2) -0.14191(2) 0.01189(4) Uani 1 1 d . . . . .
Cu6 Cu -0.30210(3) -0.39855(3) -0.12567(2) 0.01925(5) Uani 1 1 d . . . . .
S1 S -0.22070(5) -0.65141(4) -0.16648(2) 0.01112(7) Uani 1 1 d . . . . .
S2 S -0.16515(5) -0.92773(4) -0.21357(2) 0.00990(6) Uani 1 1 d . . . . .
S3 S -0.42332(5) -0.93900(4) -0.36343(2) 0.01110(6) Uani 1 1 d . . . . .
S4 S -0.42923(5) -0.63060(4) -0.34768(2) 0.01019(6) Uani 1 1 d . . . . .
S5 S -0.84741(5) -0.47865(4) -0.28717(2) 0.01141(7) Uani 1 1 d . . . . .
S6 S -0.77580(5) -0.18881(4) -0.32516(2) 0.01178(7) Uani 1 1 d . . . . .
S7 S -0.56626(5) -0.07192(4) -0.14622(2) 0.00978(6) Uani 1 1 d . . . . .
S8 S -0.57390(5) -0.38513(4) -0.14263(2) 0.01046(6) Uani 1 1 d . . . . .
N1 N -0.6017(2) -0.73326(17) -0.07009(7) 0.0188(3) Uani 1 1 d . . . . .
N2 N -0.4081(2) -0.25548(17) -0.42813(7) 0.0185(3) Uani 1 1 d . . . . .
C1 C -0.2422(2) -0.75088(16) -0.22117(6) 0.0103(2) Uani 1 1 d . . . . .
H1 H -0.174482 -0.707955 -0.250842 0.012 Uiso 1 1 calc R U . . .
C2 C 0.0095(2) -0.66868(17) -0.16346(7) 0.0145(3) Uani 1 1 d . . . . .
H2A H 0.067550 -0.623167 -0.193746 0.017 Uiso 1 1 calc R U . . .
H2B H 0.037850 -0.620285 -0.134009 0.017 Uiso 1 1 calc R U . . .
C3 C 0.0795(2) -0.81557(18) -0.15975(7) 0.0139(3) Uani 1 1 d . . . . .
H3A H 0.021485 -0.861190 -0.129468 0.017 Uiso 1 1 calc R U . . .
H3B H 0.202718 -0.815176 -0.155495 0.017 Uiso 1 1 calc R U . . .
C4 C 0.0568(2) -0.89849(18) -0.20510(7) 0.0142(3) Uani 1 1 d . . . . .
H4A H 0.118888 -0.988064 -0.201747 0.017 Uiso 1 1 calc R U . . .
H4B H 0.109805 -0.850345 -0.235556 0.017 Uiso 1 1 calc R U . . .
C5 C -0.4314(2) -0.74084(17) -0.23007(6) 0.0127(3) Uani 1 1 d . . . . .
H5A H -0.463439 -0.644170 -0.238125 0.015 Uiso 1 1 calc R U . . .
H5B H -0.500206 -0.768192 -0.198552 0.015 Uiso 1 1 calc R U . . .
C6 C -0.4784(2) -0.82848(17) -0.27204(6) 0.0123(3) Uani 1 1 d . . . . .
H6A H -0.460164 -0.925891 -0.261889 0.015 Uiso 1 1 calc R U . . .
H6B H -0.601693 -0.812307 -0.275449 0.015 Uiso 1 1 calc R U . . .
C7 C -0.3788(2) -0.80272(16) -0.32333(6) 0.0101(2) Uani 1 1 d . . . . .
H7 H -0.254217 -0.809642 -0.318938 0.012 Uiso 1 1 calc R U . . .
C8 C -0.2974(2) -0.88906(18) -0.42144(7) 0.0156(3) Uani 1 1 d . . . . .
H8A H -0.175330 -0.890799 -0.415534 0.019 Uiso 1 1 calc R U . . .
H8B H -0.309940 -0.956863 -0.446933 0.019 Uiso 1 1 calc R U . . .
C9 C -0.3488(2) -0.74724(18) -0.44199(7) 0.0161(3) Uani 1 1 d . . . . .
H9A H -0.288789 -0.733164 -0.475976 0.019 Uiso 1 1 calc R U . . .
H9B H -0.473036 -0.743194 -0.445125 0.019 Uiso 1 1 calc R U . . .
C10 C -0.3087(2) -0.63168(18) -0.40963(7) 0.0146(3) Uani 1 1 d . . . . .
H10A H -0.332261 -0.543568 -0.427532 0.018 Uiso 1 1 calc R U . . .
H10B H -0.185220 -0.638251 -0.405417 0.018 Uiso 1 1 calc R U . . .
C11 C -0.7655(2) -0.31597(16) -0.27387(6) 0.0108(2) Uani 1 1 d . . . . .
H11 H -0.835860 -0.279696 -0.243722 0.013 Uiso 1 1 calc R U . . .
C12 C -1.0661(2) -0.42318(18) -0.29704(7) 0.0154(3) Uani 1 1 d . . . . .
H12A H -1.127439 -0.503490 -0.305503 0.019 Uiso 1 1 calc R U . . .
H12B H -1.123972 -0.388723 -0.265203 0.019 Uiso 1 1 calc R U . . .
C13 C -1.0815(2) -0.31269(19) -0.33800(7) 0.0159(3) Uani 1 1 d . . . . .
H13A H -1.203736 -0.295914 -0.342737 0.019 Uiso 1 1 calc R U . . .
H13B H -1.022586 -0.346485 -0.369804 0.019 Uiso 1 1 calc R U . . .
C14 C -1.0067(2) -0.17750(18) -0.32715(7) 0.0153(3) Uani 1 1 d . . . . .
H14A H -1.061661 -0.145713 -0.294575 0.018 Uiso 1 1 calc R U . . .
H14B H -1.034564 -0.108305 -0.353319 0.018 Uiso 1 1 calc R U . . .
C15 C -0.5811(2) -0.33757(17) -0.26126(6) 0.0120(3) Uani 1 1 d . . . . .
H15A H -0.503940 -0.341098 -0.292822 0.014 Uiso 1 1 calc R U . . .
H15B H -0.568693 -0.426679 -0.242952 0.014 Uiso 1 1 calc R U . . .
C16 C -0.5261(2) -0.22467(16) -0.22939(6) 0.0115(3) Uani 1 1 d . . . . .
H16A H -0.547612 -0.134933 -0.246440 0.014 Uiso 1 1 calc R U . . .
H16B H -0.401748 -0.236432 -0.226968 0.014 Uiso 1 1 calc R U . . .
C17 C -0.62007(19) -0.22445(15) -0.17635(6) 0.0094(2) Uani 1 1 d . . . . .
H17 H -0.745501 -0.217793 -0.179594 0.011 Uiso 1 1 calc R U . . .
C18 C -0.6951(2) -0.35531(17) -0.08223(6) 0.0140(3) Uani 1 1 d . . . . .
H18A H -0.817924 -0.343590 -0.086997 0.017 Uiso 1 1 calc R U . . .
H18B H -0.680525 -0.436805 -0.059776 0.017 Uiso 1 1 calc R U . . .
C19 C -0.6414(2) -0.23051(18) -0.05710(6) 0.0149(3) Uani 1 1 d . . . . .
H19A H -0.516746 -0.239153 -0.054798 0.018 Uiso 1 1 calc R U . . .
H19B H -0.699049 -0.229066 -0.022525 0.018 Uiso 1 1 calc R U . . .
C20 C -0.6827(2) -0.09519(17) -0.08425(7) 0.0144(3) Uani 1 1 d . . . . .
H20A H -0.657063 -0.019661 -0.063280 0.017 Uiso 1 1 calc R U . . .
H20B H -0.806670 -0.088412 -0.087713 0.017 Uiso 1 1 calc R U . . .
C21 C -0.7306(2) -0.73993(18) -0.04586(7) 0.0163(3) Uani 1 1 d . . . . .
C22 C -0.8939(2) -0.7502(2) -0.01543(8) 0.0200(3) Uani 1 1 d . . . . .
H22A H -0.874756 -0.760637 0.020022 0.030 Uiso 1 1 calc R U . . .
H22B H -0.951962 -0.829729 -0.025073 0.030 Uiso 1 1 calc R U . . .
H22C H -0.965103 -0.667200 -0.020733 0.030 Uiso 1 1 calc R U . . .
C23 C -0.2806(2) -0.26027(18) -0.45311(7) 0.0162(3) Uani 1 1 d . . . . .
C24 C -0.1179(2) -0.2683(2) -0.48436(8) 0.0192(3) Uani 1 1 d . . . . .
H24A H -0.050843 -0.349450 -0.474118 0.029 Uiso 1 1 calc R U . . .
H24B H -0.054749 -0.186330 -0.480466 0.029 Uiso 1 1 calc R U . . .
H24C H -0.138727 -0.274363 -0.519510 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.5917(3) . ?
Br1 Cu6 2.3911(3) . ?
Br2 Cu2 2.3729(3) . ?
Br2 Cu4 2.5690(3) 1_545 ?
Br3 Cu2 2.3655(3) . ?
Br3 Cu3 2.5202(3) . ?
Br4 Cu3 2.4209(3) . ?
Br4 Cu4 2.4944(3) . ?
Br5 Cu1 2.4871(3) 1_565 ?
Br5 Cu5 2.4285(3) . ?
Br6 Cu5 2.5232(3) . ?
Br6 Cu6 2.3648(3) . ?
Cu1 S1 2.2758(5) . ?
Cu1 N1 1.9696(17) . ?
Cu2 S3 2.2209(5) . ?
Cu3 S4 2.2809(5) . ?
Cu3 S5 2.3256(5) . ?
Cu4 S6 2.2796(5) . ?
Cu4 N2 1.9813(17) . ?
Cu5 S2 2.3382(5) 1_565 ?
Cu5 S7 2.2741(4) . ?
Cu6 S1 2.7729(5) . ?
Cu6 S8 2.2326(5) . ?
S1 C1 1.8243(16) . ?
S1 C2 1.8234(17) . ?
S2 C1 1.8199(16) . ?
S2 C4 1.8246(17) . ?
S3 C7 1.8208(16) . ?
S3 C8 1.8183(18) . ?
S4 C7 1.8249(16) . ?
S4 C10 1.8265(18) . ?
S5 C11 1.8124(16) . ?
S5 C12 1.8248(18) . ?
S6 C11 1.8240(17) . ?
S6 C14 1.8236(17) . ?
S7 C17 1.8188(15) . ?
S7 C20 1.8242(17) . ?
S8 C17 1.8243(16) . ?
S8 C18 1.8205(18) . ?
N1 C21 1.150(3) . ?
N2 C23 1.148(2) . ?
C1 H1 1.0000 . ?
C1 C5 1.532(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.532(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.529(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.527(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C15 1.529(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.533(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.534(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.524(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.455(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.456(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu6 Br1 Cu1 86.095(11) . . ?
Cu2 Br2 Cu4 85.690(10) . 1_545 ?
Cu2 Br3 Cu3 86.593(10) . . ?
Cu3 Br4 Cu4 88.610(10) . . ?
Cu5 Br5 Cu1 87.092(10) . 1_565 ?
Cu6 Br6 Cu5 90.168(10) . . ?
Br5 Cu1 Br1 114.647(11) 1_545 . ?
S1 Cu1 Br1 88.147(13) . . ?
S1 Cu1 Br5 116.754(14) . 1_545 ?
N1 Cu1 Br1 102.61(5) . . ?
N1 Cu1 Br5 103.15(5) . 1_545 ?
N1 Cu1 S1 129.55(5) . . ?
Br3 Cu2 Br2 113.534(11) . . ?
S3 Cu2 Br2 119.320(15) . . ?
S3 Cu2 Br3 127.119(15) . . ?
Br4 Cu3 Br3 110.546(11) . . ?
S4 Cu3 Br3 119.028(14) . . ?
S4 Cu3 Br4 110.145(14) . . ?
S4 Cu3 S5 110.445(17) . . ?
S5 Cu3 Br3 89.848(13) . . ?
S5 Cu3 Br4 115.767(14) . . ?
Br4 Cu4 Br2 110.040(10) . 1_565 ?
S6 Cu4 Br2 92.521(14) . 1_565 ?
S6 Cu4 Br4 119.944(14) . . ?
N2 Cu4 Br2 101.94(5) . 1_565 ?
N2 Cu4 Br4 100.99(5) . . ?
N2 Cu4 S6 128.49(5) . . ?
Br5 Cu5 Br6 111.723(10) . . ?
S2 Cu5 Br5 118.267(14) 1_565 . ?
S2 Cu5 Br6 91.616(13) 1_565 . ?
S7 Cu5 Br5 108.229(14) . . ?
S7 Cu5 Br6 116.736(13) . . ?
S7 Cu5 S2 109.898(16) . 1_565 ?
Br1 Cu6 S1 81.800(12) . . ?
Br6 Cu6 Br1 118.119(12) . . ?
Br6 Cu6 S1 105.731(14) . . ?
S8 Cu6 Br1 114.194(15) . . ?
S8 Cu6 Br6 125.243(15) . . ?
S8 Cu6 S1 96.326(16) . . ?
Cu1 S1 Cu6 84.189(15) . . ?
C1 S1 Cu1 115.16(5) . . ?
C1 S1 Cu6 142.81(5) . . ?
C2 S1 Cu1 108.90(6) . . ?
C2 S1 Cu6 102.19(6) . . ?
C2 S1 C1 100.77(8) . . ?
C1 S2 Cu5 115.84(5) . 1_545 ?
C1 S2 C4 98.87(8) . . ?
C4 S2 Cu5 107.50(6) . 1_545 ?
C7 S3 Cu2 110.34(5) . . ?
C8 S3 Cu2 104.89(6) . . ?
C8 S3 C7 100.70(8) . . ?
C7 S4 Cu3 114.58(5) . . ?
C7 S4 C10 101.34(8) . . ?
C10 S4 Cu3 108.78(6) . . ?
C11 S5 Cu3 115.80(6) . . ?
C11 S5 C12 99.53(8) . . ?
C12 S5 Cu3 111.13(6) . . ?
C11 S6 Cu4 115.40(5) . . ?
C14 S6 Cu4 108.11(6) . . ?
C14 S6 C11 98.77(8) . . ?
C17 S7 Cu5 115.52(5) . . ?
C17 S7 C20 101.13(8) . . ?
C20 S7 Cu5 111.92(6) . . ?
C17 S8 Cu6 110.43(5) . . ?
C18 S8 Cu6 104.11(6) . . ?
C18 S8 C17 100.62(8) . . ?
C21 N1 Cu1 163.65(17) . . ?
C23 N2 Cu4 165.29(17) . . ?
S1 C1 H1 108.5 . . ?
S2 C1 S1 112.60(8) . . ?
S2 C1 H1 108.5 . . ?
C5 C1 S1 106.99(11) . . ?
C5 C1 S2 111.61(11) . . ?
C5 C1 H1 108.5 . . ?
S1 C2 H2A 108.7 . . ?
S1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 S1 114.28(12) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.95(14) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
S2 C4 H4A 108.7 . . ?
S2 C4 H4B 108.7 . . ?
C3 C4 S2 114.33(12) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C1 C5 H5A 108.5 . . ?
C1 C5 H5B 108.5 . . ?
C1 C5 C6 114.88(13) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C5 115.46(13) . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
S3 C7 S4 114.63(8) . . ?
S3 C7 H7 108.0 . . ?
S4 C7 H7 108.0 . . ?
C6 C7 S3 107.67(11) . . ?
C6 C7 S4 110.40(11) . . ?
C6 C7 H7 108.0 . . ?
S3 C8 H8A 108.9 . . ?
S3 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 S3 113.35(12) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.76(15) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
S4 C10 H10A 108.6 . . ?
S4 C10 H10B 108.6 . . ?
C9 C10 S4 114.56(12) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
S5 C11 S6 113.24(8) . . ?
S5 C11 H11 108.1 . . ?
S6 C11 H11 108.1 . . ?
C15 C11 S5 109.46(11) . . ?
C15 C11 S6 109.80(11) . . ?
C15 C11 H11 108.1 . . ?
S5 C12 H12A 108.6 . . ?
S5 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 S5 114.77(12) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C12 C13 C14 114.04(15) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
S6 C14 H14A 108.9 . . ?
S6 C14 H14B 108.9 . . ?
C13 C14 S6 113.57(12) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C11 C15 H15A 109.0 . . ?
C11 C15 H15B 109.0 . . ?
C11 C15 C16 112.89(13) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.23(13) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
S7 C17 S8 114.95(8) . . ?
S7 C17 H17 107.7 . . ?
S8 C17 H17 107.7 . . ?
C16 C17 S7 108.40(11) . . ?
C16 C17 S8 110.11(11) . . ?
C16 C17 H17 107.7 . . ?
S8 C18 H18A 108.9 . . ?
S8 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 S8 113.31(12) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C18 C19 C20 114.09(15) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
S7 C20 H20A 108.6 . . ?
S7 C20 H20B 108.6 . . ?
C19 C20 S7 114.62(12) . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
N1 C21 C22 179.2(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C24 179.1(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 S2 -57.55(9) . . . . ?
Cu1 S1 C1 C5 65.42(11) . . . . ?
Cu1 S1 C2 C3 64.77(14) . . . . ?
Cu2 S3 C7 S4 -54.26(9) . . . . ?
Cu2 S3 C7 C6 69.00(11) . . . . ?
Cu2 S3 C8 C9 55.53(14) . . . . ?
Cu3 S4 C7 S3 62.72(9) . . . . ?
Cu3 S4 C7 C6 -59.07(12) . . . . ?
Cu3 S4 C10 C9 -66.13(13) . . . . ?
Cu3 S5 C11 S6 59.05(10) . . . . ?
Cu3 S5 C11 C15 -63.83(12) . . . . ?
Cu3 S5 C12 C13 -65.28(14) . . . . ?
Cu4 S6 C11 S5 -53.29(10) . . . . ?
Cu4 S6 C11 C15 69.40(11) . . . . ?
Cu4 S6 C14 C13 60.23(14) . . . . ?
Cu5 S2 C1 S1 53.93(9) 1_545 . . . ?
Cu5 S2 C1 C5 -66.42(12) 1_545 . . . ?
Cu5 S2 C4 C3 -60.06(13) 1_545 . . . ?
Cu5 S7 C17 S8 66.68(9) . . . . ?
Cu5 S7 C17 C16 -56.98(11) . . . . ?
Cu5 S7 C20 C19 -68.62(13) . . . . ?
Cu6 S1 C1 S2 -173.27(3) . . . . ?
Cu6 S1 C1 C5 -50.30(15) . . . . ?
Cu6 S1 C2 C3 152.73(12) . . . . ?
Cu6 S8 C17 S7 -53.41(9) . . . . ?
Cu6 S8 C17 C16 69.35(11) . . . . ?
Cu6 S8 C18 C19 55.88(13) . . . . ?
S1 C1 C5 C6 -174.96(11) . . . . ?
S1 C2 C3 C4 63.08(18) . . . . ?
S2 C1 C5 C6 -51.38(17) . . . . ?
S3 C8 C9 C10 67.66(18) . . . . ?
S5 C11 C15 C16 -156.18(12) . . . . ?
S5 C12 C13 C14 -63.84(18) . . . . ?
S6 C11 C15 C16 78.92(15) . . . . ?
S8 C18 C19 C20 67.31(18) . . . . ?
C1 S1 C2 C3 -56.74(14) . . . . ?
C1 S2 C4 C3 60.72(14) . . . . ?
C1 C5 C6 C7 -56.32(19) . . . . ?
C2 S1 C1 S2 59.43(10) . . . . ?
C2 S1 C1 C5 -177.60(11) . . . . ?
C2 C3 C4 S2 -65.89(18) . . . . ?
C4 S2 C1 S1 -60.51(10) . . . . ?
C4 S2 C1 C5 179.15(12) . . . . ?
C5 C6 C7 S3 168.72(11) . . . . ?
C5 C6 C7 S4 -65.47(16) . . . . ?
C7 S3 C8 C9 -59.06(14) . . . . ?
C7 S4 C10 C9 54.96(14) . . . . ?
C8 S3 C7 S4 56.16(10) . . . . ?
C8 S3 C7 C6 179.42(11) . . . . ?
C8 C9 C10 S4 -65.38(18) . . . . ?
C10 S4 C7 S3 -54.20(10) . . . . ?
C10 S4 C7 C6 -175.99(11) . . . . ?
C11 S5 C12 C13 57.27(14) . . . . ?
C11 S6 C14 C13 -60.24(14) . . . . ?
C11 C15 C16 C17 67.32(18) . . . . ?
C12 S5 C11 S6 -60.10(10) . . . . ?
C12 S5 C11 C15 177.02(12) . . . . ?
C12 C13 C14 S6 65.57(18) . . . . ?
C14 S6 C11 S5 61.64(10) . . . . ?
C14 S6 C11 C15 -175.67(11) . . . . ?
C15 C16 C17 S7 -171.78(11) . . . . ?
C15 C16 C17 S8 61.70(15) . . . . ?
C17 S7 C20 C19 54.91(14) . . . . ?
C17 S8 C18 C19 -58.53(14) . . . . ?
C18 S8 C17 S7 56.13(10) . . . . ?
C18 S8 C17 C16 178.89(11) . . . . ?
C18 C19 C20 S7 -65.41(18) . . . . ?
C20 S7 C17 S8 -54.35(10) . . . . ?
C20 S7 C17 C16 -178.01(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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. 
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#######################################################################

data_mo_b2369_0m_4_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2164266'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-02-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H42 Br6 Cu6 N2 S8'
_chemical_formula_sum            'C24 H42 Br6 Cu6 N2 S8'
_chemical_formula_weight         1475.77
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   7.8928(11)
_cell_length_b                   9.8456(14)
_cell_length_c                   26.928(4)
_cell_angle_alpha                87.555(2)
_cell_angle_beta                 84.017(2)
_cell_angle_gamma                87.229(2)
_cell_volume                     2077.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    200
_cell_measurement_theta_max      33.74
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.315
_exptl_absorpt_coefficient_mu    9.212
_exptl_absorpt_correction_T_max  0.566158
_exptl_absorpt_correction_T_min  0.267752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1605 before and 0.0433 after correction.
 
For component 2:
 wR2(int) was 0.1823 before and 0.0683 after correction.
 The Ratio of minimum to maximum transmission is 0.47.

Final HKLF 4 output contains 256180 reflections, Rint = 0.0506
 (140751 with I > 3sig(I), Rint = 0.0423)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   0.566158
_exptl_transmission_factor_min   0.267752
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16608
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.752
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS PHOTON100 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13893
_reflns_number_total             16608
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         16608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+0.9314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C11(H11), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br -0.25244(3) -0.52768(2) -0.05068(2) 0.02694(4) Uani 1 1 d . . . . .
Br2 Br -0.77989(3) -1.04731(2) -0.44615(2) 0.02934(5) Uani 1 1 d . . . . .
Br3 Br -0.91473(2) -0.77706(2) -0.34249(2) 0.02586(4) Uani 1 1 d . . . . .
Br4 Br -0.74327(3) -0.46759(2) -0.43626(2) 0.02718(4) Uani 1 1 d . . . . .
Br5 Br -0.24689(3) 0.04184(2) -0.06130(2) 0.02566(4) Uani 1 1 d . . . . .
Br6 Br -0.08724(2) -0.25345(2) -0.16091(2) 0.02573(4) Uani 1 1 d . . . . .
Cu1 Cu -0.35437(3) -0.73415(3) -0.09430(2) 0.02872(6) Uani 1 1 d . . . . .
Cu2 Cu -0.69474(3) -0.91935(3) -0.38129(2) 0.02730(5) Uani 1 1 d . . . . .
Cu3 Cu -0.71153(3) -0.58597(3) -0.35711(2) 0.02399(5) Uani 1 1 d . . . . .
Cu4 Cu -0.65416(4) -0.25639(3) -0.40019(2) 0.02938(6) Uani 1 1 d . . . . .
Cu5 Cu -0.28345(3) -0.04776(2) -0.14175(2) 0.02305(5) Uani 1 1 d . . . . .
Cu6 Cu -0.30126(3) -0.39649(3) -0.12450(2) 0.03319(6) Uani 1 1 d . . . . .
S1 S -0.22126(6) -0.65290(4) -0.16788(2) 0.02024(8) Uani 1 1 d . . . . .
S2 S -0.16706(6) -0.92915(4) -0.21379(2) 0.01788(8) Uani 1 1 d . . . . .
S3 S -0.42532(6) -0.93851(4) -0.36404(2) 0.02029(8) Uani 1 1 d . . . . .
S4 S -0.43005(6) -0.63204(4) -0.34784(2) 0.01844(8) Uani 1 1 d . . . . .
S5 S -0.84593(6) -0.47923(4) -0.28698(2) 0.02046(8) Uani 1 1 d . . . . .
S6 S -0.77582(6) -0.19015(4) -0.32389(2) 0.02135(8) Uani 1 1 d . . . . .
S7 S -0.56649(5) -0.07359(4) -0.14623(2) 0.01756(8) Uani 1 1 d . . . . .
S8 S -0.57210(6) -0.38505(4) -0.14197(2) 0.01859(8) Uani 1 1 d . . . . .
N1 N -0.6004(2) -0.7328(2) -0.07152(8) 0.0338(4) Uani 1 1 d . . . . .
N2 N -0.4092(3) -0.2562(2) -0.42668(8) 0.0343(4) Uani 1 1 d . . . . .
C1 C -0.2438(2) -0.75320(17) -0.22189(6) 0.0173(3) Uani 1 1 d . . . . .
H1 H -0.176409 -0.711252 -0.251652 0.021 Uiso 1 1 calc R U . . .
C2 C 0.0082(3) -0.6701(2) -0.16507(8) 0.0258(4) Uani 1 1 d . . . . .
H2A H 0.065677 -0.625580 -0.195479 0.031 Uiso 1 1 calc R U . . .
H2B H 0.037071 -0.621169 -0.135940 0.031 Uiso 1 1 calc R U . . .
C3 C 0.0782(2) -0.8164(2) -0.16092(8) 0.0246(4) Uani 1 1 d . . . . .
H3A H 0.021330 -0.860960 -0.130419 0.030 Uiso 1 1 calc R U . . .
H3B H 0.201506 -0.815787 -0.157002 0.030 Uiso 1 1 calc R U . . .
C4 C 0.0542(2) -0.9005(2) -0.20555(8) 0.0245(4) Uani 1 1 d . . . . .
H4A H 0.115592 -0.989778 -0.201775 0.029 Uiso 1 1 calc R U . . .
H4B H 0.107173 -0.853853 -0.236182 0.029 Uiso 1 1 calc R U . . .
C5 C -0.4319(2) -0.74386(19) -0.23081(7) 0.0215(3) Uani 1 1 d . . . . .
H5A H -0.464517 -0.647536 -0.238578 0.026 Uiso 1 1 calc R U . . .
H5B H -0.500236 -0.771823 -0.199430 0.026 Uiso 1 1 calc R U . . .
C6 C -0.4791(2) -0.83021(19) -0.27280(7) 0.0215(3) Uani 1 1 d . . . . .
H6A H -0.460943 -0.927389 -0.262897 0.026 Uiso 1 1 calc R U . . .
H6B H -0.602214 -0.813880 -0.276181 0.026 Uiso 1 1 calc R U . . .
C7 C -0.3798(2) -0.80367(17) -0.32391(6) 0.0172(3) Uani 1 1 d . . . . .
H7 H -0.255400 -0.810973 -0.319571 0.021 Uiso 1 1 calc R U . . .
C8 C -0.3007(3) -0.8884(2) -0.42179(8) 0.0282(4) Uani 1 1 d . . . . .
H8A H -0.178633 -0.891168 -0.416061 0.034 Uiso 1 1 calc R U . . .
H8B H -0.314496 -0.955180 -0.447358 0.034 Uiso 1 1 calc R U . . .
C9 C -0.3507(3) -0.7467(2) -0.44190(8) 0.0291(4) Uani 1 1 d . . . . .
H9A H -0.290499 -0.732323 -0.475715 0.035 Uiso 1 1 calc R U . . .
H9B H -0.474617 -0.741876 -0.445160 0.035 Uiso 1 1 calc R U . . .
C10 C -0.3102(3) -0.6329(2) -0.40944(8) 0.0255(4) Uani 1 1 d . . . . .
H10A H -0.333055 -0.544803 -0.427137 0.031 Uiso 1 1 calc R U . . .
H10B H -0.186942 -0.640166 -0.405171 0.031 Uiso 1 1 calc R U . . .
C11 C -0.7648(2) -0.31755(17) -0.27323(6) 0.0181(3) Uani 1 1 d . . . . .
H11 H -0.835223 -0.282195 -0.243089 0.022 Uiso 1 1 calc R U . . .
C12 C -1.0639(3) -0.4243(2) -0.29656(8) 0.0273(4) Uani 1 1 d . . . . .
H12A H -1.124632 -0.504134 -0.305367 0.033 Uiso 1 1 calc R U . . .
H12B H -1.121572 -0.391340 -0.264614 0.033 Uiso 1 1 calc R U . . .
C13 C -1.0809(3) -0.3134(2) -0.33668(8) 0.0282(4) Uani 1 1 d . . . . .
H13A H -1.203275 -0.296405 -0.340944 0.034 Uiso 1 1 calc R U . . .
H13B H -1.023495 -0.346040 -0.368694 0.034 Uiso 1 1 calc R U . . .
C14 C -1.0058(3) -0.1793(2) -0.32566(8) 0.0282(4) Uani 1 1 d . . . . .
H14A H -1.060153 -0.148189 -0.293059 0.034 Uiso 1 1 calc R U . . .
H14B H -1.034174 -0.109938 -0.351561 0.034 Uiso 1 1 calc R U . . .
C15 C -0.5806(2) -0.33901(19) -0.26054(7) 0.0210(3) Uani 1 1 d . . . . .
H15A H -0.503660 -0.342526 -0.291981 0.025 Uiso 1 1 calc R U . . .
H15B H -0.568245 -0.427754 -0.242274 0.025 Uiso 1 1 calc R U . . .
C16 C -0.5259(2) -0.22672(18) -0.22876(7) 0.0197(3) Uani 1 1 d . . . . .
H16A H -0.401719 -0.238588 -0.226288 0.024 Uiso 1 1 calc R U . . .
H16B H -0.547094 -0.137400 -0.245835 0.024 Uiso 1 1 calc R U . . .
C17 C -0.6192(2) -0.22591(16) -0.17600(6) 0.0160(3) Uani 1 1 d . . . . .
H17 H -0.744415 -0.219853 -0.179247 0.019 Uiso 1 1 calc R U . . .
C18 C -0.6826(3) -0.09652(19) -0.08461(8) 0.0254(4) Uani 1 1 d . . . . .
H18A H -0.657631 -0.020901 -0.063796 0.031 Uiso 1 1 calc R U . . .
H18B H -0.806308 -0.090237 -0.088199 0.031 Uiso 1 1 calc R U . . .
C19 C -0.6413(3) -0.2300(2) -0.05738(7) 0.0278(4) Uani 1 1 d . . . . .
H19A H -0.516920 -0.238049 -0.054880 0.033 Uiso 1 1 calc R U . . .
H19B H -0.699175 -0.228120 -0.022965 0.033 Uiso 1 1 calc R U . . .
C20 C -0.6935(3) -0.3549(2) -0.08207(7) 0.0250(4) Uani 1 1 d . . . . .
H20A H -0.816104 -0.344062 -0.086976 0.030 Uiso 1 1 calc R U . . .
H20B H -0.678435 -0.435566 -0.059457 0.030 Uiso 1 1 calc R U . . .
C21 C -0.7271(3) -0.7398(2) -0.04739(9) 0.0294(4) Uani 1 1 d . . . . .
C22 C -0.8885(3) -0.7513(2) -0.01682(10) 0.0359(5) Uani 1 1 d . . . . .
H22A H -0.868133 -0.761800 0.018448 0.054 Uiso 1 1 calc R U . . .
H22B H -0.945959 -0.830750 -0.026394 0.054 Uiso 1 1 calc R U . . .
H22C H -0.960627 -0.668980 -0.021840 0.054 Uiso 1 1 calc R U . . .
C23 C -0.2836(3) -0.2608(2) -0.45160(9) 0.0284(4) Uani 1 1 d . . . . .
C24 C -0.1236(3) -0.2683(2) -0.48318(10) 0.0353(5) Uani 1 1 d . . . . .
H24A H -0.055422 -0.348695 -0.473088 0.053 Uiso 1 1 calc R U . . .
H24B H -0.060870 -0.186298 -0.479761 0.053 Uiso 1 1 calc R U . . .
H24C H -0.146197 -0.275117 -0.518068 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.5919(4) . ?
Br1 Cu6 2.3792(4) . ?
Br2 Cu2 2.3671(4) . ?
Br2 Cu4 2.5681(4) 1_545 ?
Br3 Cu2 2.3623(4) . ?
Br3 Cu3 2.5227(4) . ?
Br4 Cu3 2.4156(4) . ?
Br4 Cu4 2.4936(4) . ?
Br5 Cu1 2.4864(4) 1_565 ?
Br5 Cu5 2.4234(4) . ?
Br6 Cu5 2.5269(4) . ?
Br6 Cu6 2.3590(4) . ?
Cu1 S1 2.2764(6) . ?
Cu1 N1 1.974(2) . ?
Cu2 S3 2.2210(6) . ?
Cu3 S4 2.2831(6) . ?
Cu3 S5 2.3324(6) . ?
Cu4 S6 2.2826(6) . ?
Cu4 N2 1.990(2) . ?
Cu5 S2 2.3472(6) 1_565 ?
Cu5 S7 2.2767(6) . ?
Cu6 S8 2.2328(6) . ?
S1 C1 1.8209(18) . ?
S1 C2 1.820(2) . ?
S2 C1 1.8192(17) . ?
S2 C4 1.820(2) . ?
S3 C7 1.8189(18) . ?
S3 C8 1.814(2) . ?
S4 C7 1.8230(17) . ?
S4 C10 1.822(2) . ?
S5 C11 1.8109(18) . ?
S5 C12 1.819(2) . ?
S6 C11 1.8195(18) . ?
S6 C14 1.819(2) . ?
S7 C17 1.8158(17) . ?
S7 C18 1.821(2) . ?
S8 C17 1.8234(17) . ?
S8 C20 1.816(2) . ?
N1 C21 1.138(3) . ?
N2 C23 1.138(3) . ?
C1 H1 1.0000 . ?
C1 C5 1.526(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.521(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.521(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.530(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.530(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.524(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.516(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C15 1.530(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.514(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.525(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.531(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.531(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.516(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.517(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.449(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.447(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu6 Br1 Cu1 86.950(15) . . ?
Cu2 Br2 Cu4 86.146(15) . 1_545 ?
Cu2 Br3 Cu3 87.081(15) . . ?
Cu3 Br4 Cu4 88.752(14) . . ?
Cu5 Br5 Cu1 87.361(13) . 1_565 ?
Cu6 Br6 Cu5 89.860(15) . . ?
Br5 Cu1 Br1 113.940(15) 1_545 . ?
S1 Cu1 Br1 88.938(18) . . ?
S1 Cu1 Br5 117.050(17) . 1_545 ?
N1 Cu1 Br1 102.83(6) . . ?
N1 Cu1 Br5 103.04(6) . 1_545 ?
N1 Cu1 S1 129.05(7) . . ?
Br3 Cu2 Br2 114.062(15) . . ?
S3 Cu2 Br2 119.096(18) . . ?
S3 Cu2 Br3 126.824(18) . . ?
Br4 Cu3 Br3 110.768(13) . . ?
S4 Cu3 Br3 118.596(17) . . ?
S4 Cu3 Br4 110.519(16) . . ?
S4 Cu3 S5 110.23(2) . . ?
S5 Cu3 Br3 90.104(16) . . ?
S5 Cu3 Br4 115.465(19) . . ?
Br4 Cu4 Br2 109.473(15) . 1_565 ?
S6 Cu4 Br2 93.096(17) . 1_565 ?
S6 Cu4 Br4 120.217(17) . . ?
N2 Cu4 Br2 102.17(6) . 1_565 ?
N2 Cu4 Br4 101.00(6) . . ?
N2 Cu4 S6 127.96(6) . . ?
Br5 Cu5 Br6 111.980(13) . . ?
S2 Cu5 Br5 117.967(17) 1_565 . ?
S2 Cu5 Br6 91.591(16) 1_565 . ?
S7 Cu5 Br5 108.657(16) . . ?
S7 Cu5 Br6 116.491(16) . . ?
S7 Cu5 S2 109.657(19) . 1_565 ?
Br6 Cu6 Br1 118.898(15) . . ?
S8 Cu6 Br1 114.408(17) . . ?
S8 Cu6 Br6 125.046(18) . . ?
C1 S1 Cu1 115.11(6) . . ?
C2 S1 Cu1 108.72(7) . . ?
C2 S1 C1 100.75(9) . . ?
C1 S2 Cu5 116.12(6) . 1_545 ?
C1 S2 C4 99.01(9) . . ?
C4 S2 Cu5 107.31(7) . 1_545 ?
C7 S3 Cu2 110.61(6) . . ?
C8 S3 Cu2 105.01(8) . . ?
C8 S3 C7 100.70(9) . . ?
C7 S4 Cu3 114.81(6) . . ?
C10 S4 Cu3 108.83(7) . . ?
C10 S4 C7 101.15(9) . . ?
C11 S5 Cu3 116.34(6) . . ?
C11 S5 C12 99.51(9) . . ?
C12 S5 Cu3 110.89(7) . . ?
C11 S6 Cu4 115.26(6) . . ?
C11 S6 C14 98.62(9) . . ?
C14 S6 Cu4 107.92(7) . . ?
C17 S7 Cu5 115.54(6) . . ?
C17 S7 C18 101.04(9) . . ?
C18 S7 Cu5 111.93(7) . . ?
C17 S8 Cu6 110.48(6) . . ?
C20 S8 Cu6 103.94(7) . . ?
C20 S8 C17 100.61(9) . . ?
C21 N1 Cu1 163.1(2) . . ?
C23 N2 Cu4 164.7(2) . . ?
S1 C1 H1 108.5 . . ?
S2 C1 S1 112.62(9) . . ?
S2 C1 H1 108.5 . . ?
C5 C1 S1 107.30(12) . . ?
C5 C1 S2 111.43(12) . . ?
C5 C1 H1 108.5 . . ?
S1 C2 H2A 108.7 . . ?
S1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 S1 114.40(14) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 C4 114.03(16) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
S2 C4 H4A 108.6 . . ?
S2 C4 H4B 108.6 . . ?
C3 C4 S2 114.54(13) . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C1 C5 H5A 108.5 . . ?
C1 C5 H5B 108.5 . . ?
C1 C5 C6 115.21(15) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C5 115.39(15) . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
S3 C7 S4 114.62(9) . . ?
S3 C7 H7 108.0 . . ?
S4 C7 H7 108.0 . . ?
C6 C7 S3 107.43(12) . . ?
C6 C7 S4 110.45(12) . . ?
C6 C7 H7 108.0 . . ?
S3 C8 H8A 108.9 . . ?
S3 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 S3 113.53(14) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.88(18) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
S4 C10 H10A 108.6 . . ?
S4 C10 H10B 108.6 . . ?
C9 C10 S4 114.72(14) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
S5 C11 S6 113.25(9) . . ?
S5 C11 H11 108.0 . . ?
S6 C11 H11 108.0 . . ?
C15 C11 S5 109.50(12) . . ?
C15 C11 S6 109.89(12) . . ?
C15 C11 H11 108.0 . . ?
S5 C12 H12A 108.5 . . ?
S5 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 S5 115.04(14) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C12 C13 C14 114.18(17) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
S6 C14 H14A 108.8 . . ?
S6 C14 H14B 108.8 . . ?
C13 C14 S6 113.85(14) . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C11 C15 H15A 109.0 . . ?
C11 C15 H15B 109.0 . . ?
C11 C15 C16 112.94(15) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.45(15) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
S7 C17 S8 114.81(9) . . ?
S7 C17 H17 107.7 . . ?
S8 C17 H17 107.7 . . ?
C16 C17 S7 108.51(12) . . ?
C16 C17 S8 110.15(12) . . ?
C16 C17 H17 107.7 . . ?
S7 C18 H18A 108.6 . . ?
S7 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 S7 114.76(13) . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.29(18) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
S8 C20 H20A 108.9 . . ?
S8 C20 H20B 108.9 . . ?
C19 C20 S8 113.23(14) . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
N1 C21 C22 179.0(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C24 179.3(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 S2 -57.31(10) . . . . ?
Cu1 S1 C1 C5 65.67(12) . . . . ?
Cu1 S1 C2 C3 64.63(16) . . . . ?
Cu2 S3 C7 S4 -54.50(10) . . . . ?
Cu2 S3 C7 C6 68.65(12) . . . . ?
Cu2 S3 C8 C9 56.26(17) . . . . ?
Cu3 S4 C7 S3 62.57(10) . . . . ?
Cu3 S4 C7 C6 -58.93(13) . . . . ?
Cu3 S4 C10 C9 -66.08(16) . . . . ?
Cu3 S5 C11 S6 58.91(11) . . . . ?
Cu3 S5 C11 C15 -64.12(13) . . . . ?
Cu3 S5 C12 C13 -66.05(16) . . . . ?
Cu4 S6 C11 S5 -52.80(11) . . . . ?
Cu4 S6 C11 C15 70.01(12) . . . . ?
Cu4 S6 C14 C13 60.04(17) . . . . ?
Cu5 S2 C1 S1 54.04(11) 1_545 . . . ?
Cu5 S2 C1 C5 -66.60(13) 1_545 . . . ?
Cu5 S2 C4 C3 -60.72(15) 1_545 . . . ?
Cu5 S7 C17 S8 66.63(10) . . . . ?
Cu5 S7 C17 C16 -57.08(12) . . . . ?
Cu5 S7 C18 C19 -68.60(16) . . . . ?
Cu6 S8 C17 S7 -53.08(10) . . . . ?
Cu6 S8 C17 C16 69.75(12) . . . . ?
Cu6 S8 C20 C19 55.92(16) . . . . ?
S1 C1 C5 C6 -175.95(13) . . . . ?
S1 C2 C3 C4 62.8(2) . . . . ?
S2 C1 C5 C6 -52.24(19) . . . . ?
S3 C8 C9 C10 67.2(2) . . . . ?
S5 C11 C15 C16 -156.60(13) . . . . ?
S5 C12 C13 C14 -63.2(2) . . . . ?
S6 C11 C15 C16 78.41(16) . . . . ?
S7 C18 C19 C20 -65.4(2) . . . . ?
C1 S1 C2 C3 -56.73(17) . . . . ?
C1 S2 C4 C3 60.37(16) . . . . ?
C1 C5 C6 C7 -56.1(2) . . . . ?
C2 S1 C1 S2 59.42(11) . . . . ?
C2 S1 C1 C5 -177.60(12) . . . . ?
C2 C3 C4 S2 -65.4(2) . . . . ?
C4 S2 C1 S1 -60.37(11) . . . . ?
C4 S2 C1 C5 178.98(13) . . . . ?
C5 C6 C7 S3 168.82(13) . . . . ?
C5 C6 C7 S4 -65.51(18) . . . . ?
C7 S3 C8 C9 -58.68(18) . . . . ?
C7 S4 C10 C9 55.20(17) . . . . ?
C8 S3 C7 S4 56.16(12) . . . . ?
C8 S3 C7 C6 179.30(13) . . . . ?
C8 C9 C10 S4 -65.3(2) . . . . ?
C10 S4 C7 S3 -54.40(12) . . . . ?
C10 S4 C7 C6 -175.91(13) . . . . ?
C11 S5 C12 C13 57.00(17) . . . . ?
C11 S6 C14 C13 -60.14(17) . . . . ?
C11 C15 C16 C17 67.2(2) . . . . ?
C12 S5 C11 S6 -60.19(12) . . . . ?
C12 S5 C11 C15 176.78(13) . . . . ?
C12 C13 C14 S6 65.1(2) . . . . ?
C14 S6 C11 S5 61.76(12) . . . . ?
C14 S6 C11 C15 -175.44(13) . . . . ?
C15 C16 C17 S7 -171.36(12) . . . . ?
C15 C16 C17 S8 62.18(17) . . . . ?
C17 S7 C18 C19 54.91(17) . . . . ?
C17 S8 C20 C19 -58.49(17) . . . . ?
C18 S7 C17 S8 -54.38(12) . . . . ?
C18 S7 C17 C16 -178.09(12) . . . . ?
C18 C19 C20 S8 67.2(2) . . . . ?
C20 S8 C17 S7 56.28(11) . . . . ?
C20 S8 C17 C16 179.12(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b1927
_database_code_depnum_ccdc_archive 'CCDC 2060108'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-04-08 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-04-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H18 Br2 Hg S4'
_chemical_formula_sum            'C10 H18 Br2 Hg S4'
_chemical_formula_weight         626.89
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   18.1737(10)
_cell_length_b                   4.5256(2)
_cell_length_c                   19.0929(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1570.33(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      40.17
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.623
_shelx_estimated_absorpt_T_min   0.135
_exptl_absorpt_coefficient_mu    15.399
_exptl_absorpt_correction_T_max  0.5698
_exptl_absorpt_correction_T_min  0.3982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1201 before and 0.0773 after correction.
The Ratio of minimum to maximum transmission is 0.6988.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3383
_reflns_number_total             3609
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.079(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3609
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0182
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+2.1900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0451
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.921(10)
 0.079(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(Hg1A) = Uanis(Hg1B)
4. Others
 Sof(Hg1B)=1-FVAR(1)
 Sof(Hg1A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Hg1A Hg 0.37582(2) 0.42063(5) 0.49832(6) 0.01061(7) Uani 0.9772(7) 1 d . . P A
1
Hg1B Hg 0.3777(7) 0.075(2) 0.5008(17) 0.01061(7) Uani 0.0228(7) 1 d . . P A 2
Br1 Br 0.29457(6) 0.7233(2) 0.41342(4) 0.0121(3) Uani 1 1 d . . . . .
Br2 Br 0.45631(6) 0.72557(19) 0.58300(4) 0.0124(3) Uani 1 1 d . . . . .
S1 S 0.46173(9) 0.1182(4) 0.41545(11) 0.0092(3) Uani 1 1 d . . . . .
S2 S 0.61053(9) 0.1448(4) 0.35083(11) 0.0133(4) Uani 1 1 d . . . . .
S3 S 0.64108(9) 0.3536(4) 0.64616(11) 0.0138(4) Uani 1 1 d . . . . .
S4 S 0.78968(9) 0.3813(4) 0.58131(11) 0.0094(3) Uani 1 1 d . . . . .
C1 C 0.4337(5) 0.2793(18) 0.3326(6) 0.0114(19) Uani 1 1 d . . . . .
H1A H 0.382101 0.221809 0.322999 0.014 Uiso 1 1 calc R U . . .
H1B H 0.435180 0.497293 0.336813 0.014 Uiso 1 1 calc R U . . .
C2 C 0.4812(4) 0.187(2) 0.2707(5) 0.0135(15) Uani 1 1 d . . . . .
H2A H 0.481420 -0.031298 0.267236 0.016 Uiso 1 1 calc R U . . .
H2B H 0.459498 0.266309 0.227022 0.016 Uiso 1 1 calc R U . . .
C3 C 0.5597(5) 0.297(2) 0.2776(5) 0.0153(18) Uani 1 1 d . . . . .
H3A H 0.558818 0.514580 0.282168 0.018 Uiso 1 1 calc R U . . .
H3B H 0.586490 0.248871 0.233832 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5537(5) 0.2769(17) 0.4218(6) 0.0079(19) Uani 1 1 d . . . . .
H4 H 0.550300 0.497252 0.419690 0.009 Uiso 1 1 calc R U . . .
C5 C 0.5876(4) 0.1836(19) 0.4922(5) 0.0116(13) Uani 1 1 d . . . . .
H5A H 0.554607 0.246396 0.530691 0.014 Uiso 1 1 calc R U . . .
H5B H 0.591289 -0.034560 0.493733 0.014 Uiso 1 1 calc R U . . .
C6 C 0.6639(3) 0.3159(19) 0.5044(5) 0.0100(13) Uani 1 1 d . . . . .
H6A H 0.697067 0.252810 0.466012 0.012 Uiso 1 1 calc R U . . .
H6B H 0.660368 0.534073 0.502877 0.012 Uiso 1 1 calc R U . . .
C7 C 0.6969(5) 0.2234(18) 0.5737(6) 0.012(2) Uani 1 1 d . . . . .
H7 H 0.700192 0.002964 0.575603 0.014 Uiso 1 1 calc R U . . .
C8 C 0.6909(5) 0.193(2) 0.7183(5) 0.0143(16) Uani 1 1 d . . . . .
H8A H 0.664409 0.239832 0.762206 0.017 Uiso 1 1 calc R U . . .
H8B H 0.690756 -0.024238 0.712714 0.017 Uiso 1 1 calc R U . . .
C9 C 0.7704(5) 0.297(2) 0.7256(5) 0.0141(17) Uani 1 1 d . . . . .
H9A H 0.770880 0.514427 0.730825 0.017 Uiso 1 1 calc R U . . .
H9B H 0.791554 0.210676 0.768783 0.017 Uiso 1 1 calc R U . . .
C10 C 0.8186(5) 0.213(2) 0.6642(6) 0.0124(19) Uani 1 1 d . . . . .
H10A H 0.818102 -0.004528 0.658918 0.015 Uiso 1 1 calc R U . . .
H10B H 0.869799 0.273836 0.674330 0.015 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1A Br1 2.5855(13) . ?
Hg1A Br2 2.5804(13) . ?
Hg1A S1 2.6103(17) . ?
Hg1A S4 2.6130(18) 3_455 ?
Hg1B Br1 2.76(2) 1_545 ?
Hg1B Br2 2.65(2) 1_545 ?
Hg1B S1 2.24(3) . ?
Hg1B S4 2.23(3) 3_455 ?
S1 C1 1.815(11) . ?
S1 C4 1.823(9) . ?
S2 C3 1.812(10) . ?
S2 C4 1.807(10) . ?
S3 C7 1.813(11) . ?
S3 C8 1.800(10) . ?
S4 C7 1.837(9) . ?
S4 C10 1.832(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.522(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.517(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 1.0000 . ?
C4 C5 1.538(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.528(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.513(13) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Hg1A S1 103.85(5) . . ?
Br1 Hg1A S4 108.36(5) . 3_455 ?
Br2 Hg1A Br1 115.673(19) . . ?
Br2 Hg1A S1 108.73(5) . . ?
Br2 Hg1A S4 103.85(5) . 3_455 ?
S1 Hg1A S4 116.86(4) . 3_455 ?
Br2 Hg1B Br1 108.1(3) 1_545 1_545 ?
S1 Hg1B Br1 89.1(10) . 1_545 ?
S1 Hg1B Br2 96.7(5) . 1_545 ?
S4 Hg1B Br1 94.3(4) 3_455 1_545 ?
S4 Hg1B Br2 91.8(10) 3_455 1_545 ?
S4 Hg1B S1 169.4(6) 3_455 . ?
Hg1A Br1 Hg1B 67.2(3) . 1_565 ?
Hg1A Br2 Hg1B 69.0(4) . 1_565 ?
C1 S1 Hg1A 98.6(3) . . ?
C1 S1 Hg1B 118.5(6) . . ?
C1 S1 C4 99.1(4) . . ?
C4 S1 Hg1A 107.5(3) . . ?
C4 S1 Hg1B 127.6(7) . . ?
C4 S2 C3 99.3(4) . . ?
C8 S3 C7 99.8(4) . . ?
C7 S4 Hg1A 107.4(3) . 3 ?
C7 S4 Hg1B 129.8(8) . 3 ?
C10 S4 Hg1A 97.7(3) . 3 ?
C10 S4 Hg1B 115.3(7) . 3 ?
C10 S4 C7 99.7(5) . . ?
S1 C1 H1A 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 S1 114.0(6) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 112.1(8) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
S2 C3 H3A 108.5 . . ?
S2 C3 H3B 108.5 . . ?
C2 C3 S2 114.9(7) . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
S1 C4 H4 109.5 . . ?
S2 C4 S1 110.1(5) . . ?
S2 C4 H4 109.5 . . ?
C5 C4 S1 108.6(6) . . ?
C5 C4 S2 109.6(6) . . ?
C5 C4 H4 109.5 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.9(5) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.6(5) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
S3 C7 S4 109.1(5) . . ?
S3 C7 H7 109.3 . . ?
S4 C7 H7 109.3 . . ?
C6 C7 S3 110.9(6) . . ?
C6 C7 S4 109.0(6) . . ?
C6 C7 H7 109.3 . . ?
S3 C8 H8A 108.5 . . ?
S3 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 S3 115.0(7) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.6(8) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
S4 C10 H10A 108.9 . . ?
S4 C10 H10B 108.9 . . ?
C9 C10 S4 113.6(6) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg1A S1 C1 C2 171.4(6) . . . . ?
Hg1A S1 C4 S2 -165.5(3) . . . . ?
Hg1A S1 C4 C5 74.5(5) . . . . ?
Hg1A S4 C7 S3 164.7(3) 3 . . . ?
Hg1A S4 C7 C6 -74.2(6) 3 . . . ?
Hg1A S4 C10 C9 -170.0(6) 3 . . . ?
Hg1B S1 C1 C2 -155.9(7) . . . . ?
Hg1B S1 C4 S2 159.4(5) . . . . ?
Hg1B S1 C4 C5 39.4(8) . . . . ?
Hg1B S4 C7 S3 -161.7(5) 3 . . . ?
Hg1B S4 C7 C6 -40.6(8) 3 . . . ?
Hg1B S4 C10 C9 156.2(7) 3 . . . ?
S1 C1 C2 C3 -64.7(9) . . . . ?
S1 C4 C5 C6 -177.6(4) . . . . ?
S2 C4 C5 C6 62.1(6) . . . . ?
S3 C8 C9 C10 -63.5(10) . . . . ?
C1 S1 C4 S2 -63.4(5) . . . . ?
C1 S1 C4 C5 176.6(6) . . . . ?
C1 C2 C3 S2 64.2(10) . . . . ?
C3 S2 C4 S1 62.7(5) . . . . ?
C3 S2 C4 C5 -177.9(6) . . . . ?
C4 S1 C1 C2 62.0(7) . . . . ?
C4 S2 C3 C2 -61.0(8) . . . . ?
C4 C5 C6 C7 179.9(9) . . . . ?
C5 C6 C7 S3 -62.3(6) . . . . ?
C5 C6 C7 S4 177.7(4) . . . . ?
C7 S3 C8 C9 61.0(8) . . . . ?
C7 S4 C10 C9 -60.8(8) . . . . ?
C8 S3 C7 S4 -63.1(5) . . . . ?
C8 S3 C7 C6 176.9(6) . . . . ?
C8 C9 C10 S4 62.9(10) . . . . ?
C10 S4 C7 S3 63.3(5) . . . . ?
C10 S4 C7 C6 -175.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.921(10)
2 0.079(10)

####################################################################### 
# 
# 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_b1378_0m
_database_code_depnum_ccdc_archive 'CCDC 2060084'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H18 Br2 Cu2 S4'
_chemical_formula_sum            'C10 H18 Br2 Cu2 S4'
_chemical_formula_weight         553.38
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.1301(12)
_cell_length_b                   13.8417(14)
_cell_length_c                   14.591(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.315(7)
_cell_angle_gamma                90
_cell_volume                     1634.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    560
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.979
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1012 before and 0.0502 after correction. The Ratio of minimum to maximum transmission is 0.8514. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62361
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.497
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5338
_reflns_number_total             5923
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+4.1245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C8(H8A,H8B), C3(H3A,H3B), C6(H6A,H6B), C10(H10A,H10B), C9(H9A,
 H9B), C5(H5A,H5B), C7(H7A,H7B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.22880(3) 0.17769(2) 0.66796(2) 0.01808(6) Uani 1 1 d . . . . .
Br2 Br 0.07878(3) 0.28099(2) 0.41427(2) 0.01595(6) Uani 1 1 d . . . . .
Cu2 Cu 0.27783(4) 0.21639(2) 0.30855(2) 0.01708(7) Uani 1 1 d . . . . .
Cu1 Cu 0.26679(4) 0.30674(2) 0.55669(2) 0.01703(7) Uani 1 1 d . . . . .
S3 S 0.84369(7) 0.54633(4) 0.40271(4) 0.01415(11) Uani 1 1 d . . . . .
S4 S 0.78836(8) 0.55445(5) 0.19386(4) 0.01575(11) Uani 1 1 d . . . . .
S1 S 0.54323(7) 0.31953(4) 0.54152(4) 0.01419(10) Uani 1 1 d . . . . .
S2 S 0.55325(7) 0.23756(5) 0.34602(4) 0.01509(11) Uani 1 1 d . . . . .
C2 C 0.5179(3) 0.42963(18) 0.38910(17) 0.0156(4) Uani 1 1 d . . . . .
H2A H 0.397523 0.417261 0.380285 0.019 Uiso 1 1 calc R U . . .
H2B H 0.536353 0.479647 0.437466 0.019 Uiso 1 1 calc R U . . .
C8 C 1.0116(3) 0.5549(2) 0.2037(2) 0.0231(5) Uani 1 1 d . . . . .
H8A H 1.051920 0.487410 0.206576 0.028 Uiso 1 1 calc R U . . .
H8B H 1.049911 0.585207 0.148037 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5709(3) 0.47128(18) 0.29976(17) 0.0158(4) Uani 1 1 d . . . . .
H3A H 0.513655 0.533742 0.287731 0.019 Uiso 1 1 calc R U . . .
H3B H 0.533380 0.426986 0.248796 0.019 Uiso 1 1 calc R U . . .
C6 C 0.5857(3) 0.12395(19) 0.50724(19) 0.0207(5) Uani 1 1 d . . . . .
H6A H 0.463496 0.120900 0.500717 0.025 Uiso 1 1 calc R U . . .
H6B H 0.627699 0.061727 0.533413 0.025 Uiso 1 1 calc R U . . .
C10 C 1.0576(3) 0.5586(2) 0.37813(19) 0.0208(5) Uani 1 1 d . . . . .
H10A H 1.117728 0.594940 0.429212 0.025 Uiso 1 1 calc R U . . .
H10B H 1.107042 0.493308 0.377358 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7566(3) 0.48771(17) 0.29806(16) 0.0137(4) Uani 1 1 d . . . . .
H4 H 0.810770 0.423160 0.294117 0.016 Uiso 1 1 calc R U . . .
C9 C 1.0856(3) 0.6089(2) 0.2881(2) 0.0225(5) Uani 1 1 d . . . . .
H9A H 1.036778 0.674427 0.288273 0.027 Uiso 1 1 calc R U . . .
H9B H 1.205925 0.616278 0.284213 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6413(3) 0.2054(2) 0.57311(19) 0.0199(5) Uani 1 1 d . . . . .
H5A H 0.762543 0.212969 0.574245 0.024 Uiso 1 1 calc R U . . .
H5B H 0.615624 0.187703 0.635970 0.024 Uiso 1 1 calc R U . . .
C1 C 0.6028(3) 0.33686(18) 0.42508(16) 0.0140(4) Uani 1 1 d . . . . .
H1 H 0.724894 0.347549 0.429212 0.017 Uiso 1 1 calc R U . . .
C7 C 0.6472(3) 0.13786(19) 0.41254(19) 0.0197(5) Uani 1 1 d . . . . .
H7A H 0.626743 0.077561 0.376809 0.024 Uiso 1 1 calc R U . . .
H7B H 0.768208 0.148209 0.420533 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu2 2.5229(5) 4_566 ?
Br1 Cu1 2.4525(5) . ?
Br2 Cu2 2.5021(5) . ?
Br2 Cu1 2.4886(5) . ?
Cu2 S4 2.3047(8) 2_645 ?
Cu2 S2 2.2742(8) . ?
Cu1 S3 2.3221(7) 3_666 ?
Cu1 S1 2.2856(7) . ?
S3 C10 1.816(3) . ?
S3 C4 1.814(2) . ?
S4 C8 1.807(3) . ?
S4 C4 1.818(2) . ?
S1 C5 1.810(3) . ?
S1 C1 1.825(2) . ?
S2 C1 1.816(2) . ?
S2 C7 1.815(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(3) . ?
C2 C1 1.528(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.529(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.523(4) . ?
C6 C7 1.525(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.523(4) . ?
C4 H4 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu2 95.446(17) . 4_566 ?
Cu1 Br2 Cu2 100.585(17) . . ?
Br2 Cu2 Br1 103.363(17) . 4_565 ?
S4 Cu2 Br1 122.25(2) 2_645 4_565 ?
S4 Cu2 Br2 101.16(2) 2_645 . ?
S2 Cu2 Br1 101.45(2) . 4_565 ?
S2 Cu2 Br2 118.97(2) . . ?
S2 Cu2 S4 110.63(3) . 2_645 ?
Br1 Cu1 Br2 110.070(17) . . ?
S3 Cu1 Br1 113.18(2) 3_666 . ?
S3 Cu1 Br2 96.68(2) 3_666 . ?
S1 Cu1 Br1 107.80(2) . . ?
S1 Cu1 Br2 117.62(2) . . ?
S1 Cu1 S3 111.34(3) . 3_666 ?
C10 S3 Cu1 111.62(10) . 3_666 ?
C4 S3 Cu1 118.46(8) . 3_666 ?
C4 S3 C10 100.47(12) . . ?
C8 S4 Cu2 103.24(10) . 2_655 ?
C8 S4 C4 98.89(12) . . ?
C4 S4 Cu2 117.13(8) . 2_655 ?
C5 S1 Cu1 108.76(10) . . ?
C5 S1 C1 101.73(12) . . ?
C1 S1 Cu1 116.64(8) . . ?
C1 S2 Cu2 113.94(8) . . ?
C7 S2 Cu2 112.77(9) . . ?
C7 S2 C1 100.27(12) . . ?
H2A C2 H2B 107.2 . . ?
C3 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C3 C2 C1 117.2(2) . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
S4 C8 H8A 109.0 . . ?
S4 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 S4 112.76(19) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
C2 C3 C4 115.4(2) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C5 C6 C7 112.0(2) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
S3 C10 H10A 108.3 . . ?
S3 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C9 C10 S3 115.86(18) . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
S3 C4 S4 113.71(13) . . ?
S3 C4 H4 108.0 . . ?
S4 C4 H4 108.0 . . ?
C3 C4 S3 111.21(17) . . ?
C3 C4 S4 107.81(16) . . ?
C3 C4 H4 108.0 . . ?
C8 C9 C10 113.3(2) . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
S1 C5 H5A 109.0 . . ?
S1 C5 H5B 109.0 . . ?
C6 C5 S1 112.80(18) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
S1 C1 H1 108.1 . . ?
S2 C1 S1 115.44(13) . . ?
S2 C1 H1 108.1 . . ?
C2 C1 S1 106.26(16) . . ?
C2 C1 S2 110.58(17) . . ?
C2 C1 H1 108.1 . . ?
S2 C7 H7A 108.5 . . ?
S2 C7 H7B 108.5 . . ?
C6 C7 S2 115.05(18) . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 S4 C8 C9 57.6(2) 2_655 . . . ?
Cu2 S4 C4 S3 -49.13(15) 2_655 . . . ?
Cu2 S4 C4 C3 74.66(17) 2_655 . . . ?
Cu2 S2 C1 S1 68.11(14) . . . . ?
Cu2 S2 C1 C2 -52.54(17) . . . . ?
Cu2 S2 C7 C6 -64.4(2) . . . . ?
Cu1 S3 C10 C9 -72.7(2) 3_666 . . . ?
Cu1 S3 C4 S4 65.40(14) 3_666 . . . ?
Cu1 S3 C4 C3 -56.53(19) 3_666 . . . ?
Cu1 S1 C5 C6 65.8(2) . . . . ?
Cu1 S1 C1 S2 -64.15(15) . . . . ?
Cu1 S1 C1 C2 58.82(17) . . . . ?
S3 C10 C9 C8 -63.1(3) . . . . ?
S4 C8 C9 C10 68.1(3) . . . . ?
C2 C3 C4 S3 -45.9(3) . . . . ?
C2 C3 C4 S4 -171.17(17) . . . . ?
C8 S4 C4 S3 60.79(16) . . . . ?
C8 S4 C4 C3 -175.43(18) . . . . ?
C3 C2 C1 S1 169.19(18) . . . . ?
C3 C2 C1 S2 -64.8(2) . . . . ?
C10 S3 C4 S4 -56.37(16) . . . . ?
C10 S3 C4 C3 -178.29(18) . . . . ?
C4 S3 C10 C9 53.8(2) . . . . ?
C4 S4 C8 C9 -63.1(2) . . . . ?
C5 S1 C1 S2 53.99(16) . . . . ?
C5 S1 C1 C2 176.96(16) . . . . ?
C5 C6 C7 S2 -69.2(3) . . . . ?
C1 S1 C5 C6 -57.9(2) . . . . ?
C1 S2 C7 C6 57.1(2) . . . . ?
C1 C2 C3 C4 -53.3(3) . . . . ?
C7 S2 C1 S1 -52.61(16) . . . . ?
C7 S2 C1 C2 -173.26(17) . . . . ?
C7 C6 C5 S1 68.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_b2115_0m
_database_code_depnum_ccdc_archive 'CCDC 2060111'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 Br4 Hg2 S4'
_chemical_formula_sum            'C10 H20 Br4 Hg2 S4'
_chemical_formula_weight         989.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_H-M_alt        'A m a 2'
_space_group_name_Hall           'A 2 -2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.1565(12)
_cell_length_b                   15.7413(13)
_cell_length_c                   4.5260(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1008.58(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    263
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      4.90
_shelx_estimated_absorpt_T_max   0.411
_shelx_estimated_absorpt_T_min   0.153
_exptl_absorpt_coefficient_mu    23.529
_exptl_absorpt_correction_T_max  0.5658
_exptl_absorpt_correction_T_min  0.3570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1144 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.6310.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0550
0.00 1.00 -1.00 0.0360
0.00 -1.00 0.00 0.0250
1.00 -1.00 1.00 0.0580
-1.00 1.00 0.00 0.0550
1.00 -1.00 -1.00 0.0580

_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8550
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.163
_diffrn_reflns_theta_min         2.878
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                1851
_reflns_number_total             1968
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 
;
 Flack x determined using 779 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0176
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H4A(0.5) H4B(0.5) H4C(0.5)
3.a Ternary CH refined with riding coordinates:
 C3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
3.c Me refined with riding coordinates:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Hg1 Hg 0.500000 0.500000 0.51828(10) 0.01219(5) Uani 1 2 d S T P . .
Br1 Br 0.54263(3) 0.63494(2) 0.80238(9) 0.01411(8) Uani 1 1 d . . . . .
S1 S 0.35396(6) 0.54985(6) 0.1962(2) 0.01011(16) Uani 1 1 d . . . . .
C1 C 0.3402(3) 0.6575(3) 0.3336(9) 0.0125(7) Uani 1 1 d . . . . .
H1A H 0.340198 0.656384 0.552347 0.015 Uiso 1 1 calc R U . . .
H1B H 0.394867 0.691979 0.268803 0.015 Uiso 1 1 calc R U . . .
C2 C 0.250000 0.6993(4) 0.2270(13) 0.0130(10) Uani 1 2 d S T P . .
H2A H 0.249999 0.759246 0.292659 0.016 Uiso 1 2 calc R U P . .
H2B H 0.250000 0.699191 0.008219 0.016 Uiso 1 2 calc R U P . .
C3 C 0.250000 0.4991(3) 0.3588(15) 0.0110(11) Uani 1 2 d S T P . .
H3 H 0.250000 0.506593 0.578229 0.013 Uiso 1 2 calc R U P . .
C4 C 0.250000 0.4057(3) 0.2806(14) 0.0127(10) Uani 1 2 d S T P . .
H4A H 0.305630 0.378354 0.367507 0.019 Uiso 0.5 1 calc R U P A -1
H4B H 0.192625 0.378990 0.358316 0.019 Uiso 0.5 1 calc R U P A -1
H4C H 0.251745 0.399287 0.065322 0.019 Uiso 0.5 1 calc R U P A -1


_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
Hg1 Br1 2.5553(5) . ?
Hg1 Br1 2.5553(5) 2_665 ?
Hg1 S1 2.6487(10) 2_665 ?
Hg1 S1 2.6486(10) . ?
S1 C1 1.815(4) . ?
S1 C3 1.829(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.515(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3 1.0000 . ?
C3 C4 1.511(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Hg1 Br1 119.57(3) . 2_665 ?
Br1 Hg1 S1 109.81(2) 2_665 . ?
Br1 Hg1 S1 102.42(2) 2_665 2_665 ?
Br1 Hg1 S1 102.42(2) . . ?
Br1 Hg1 S1 109.81(2) . 2_665 ?
S1 Hg1 S1 113.21(5) . 2_665 ?
C1 S1 Hg1 99.89(13) . . ?
C1 S1 C3 100.6(2) . . ?
C3 S1 Hg1 106.08(17) . . ?
S1 C1 H1A 109.0 . . ?
S1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 S1 112.7(3) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 C1 114.8(5) 4 . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 4 . ?
C1 C2 H2B 108.6 4 . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
S1 C3 S1 107.1(3) 4 . ?
S1 C3 H3 110.4 . . ?
S1 C3 H3 110.4 4 . ?
C4 C3 S1 109.3(3) . 4 ?
C4 C3 S1 109.3(3) . . ?
C4 C3 H3 110.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1B Br1 0.99 3.10 3.758(4) 124.7 1_554 yes
C1 H1B Br1 0.99 2.87 3.667(4) 138.3 6_664 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg1 S1 C1 C2 -170.2(3) . . . . ?
Hg1 S1 C3 S1 167.7(2) . . . 4 ?
Hg1 S1 C3 C4 -74.0(4) . . . . ?
S1 C1 C2 C1 63.9(6) . . . 4 ?
C1 S1 C3 S1 64.1(3) . . . 4 ?
C1 S1 C3 C4 -177.6(4) . . . . ?
C3 S1 C1 C2 -61.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b1796_0m
_database_code_depnum_ccdc_archive 'CCDC 2060098'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-04-05 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-04-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H72 Cu4 I4 S16'
_chemical_formula_sum            'C40 H72 Cu4 I4 S16'
_chemical_formula_weight         1827.69
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   18.4505(6)
_cell_length_b                   18.2209(5)
_cell_length_c                   19.1191(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.0440(10)
_cell_angle_gamma                90
_cell_volume                     6038.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7651
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.67
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.263
_exptl_absorpt_coefficient_mu    4.018
_exptl_absorpt_correction_T_max  0.3483
_exptl_absorpt_correction_T_min  0.2016
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1288 before and 0.0652 after correction. The Ratio of minimum to maximum transmission is 0.2752. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121045
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15557
_reflns_number_total             17609
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         2.090
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         17609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0205
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0128P)²+6.9589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I1A) = Uanis(I1B)
Uanis(I2B) = Uanis(I2A)
Uanis(Cu1B) = Uanis(Cu1A)
3. Others
 Sof(I1B)=Sof(Cu1B)=1-FVAR(1)
 Sof(I1A)=Sof(Cu1A)=FVAR(1)
 Sof(I2B)=1-FVAR(2)
 Sof(I2A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C9(H9), C12(H12), C19(H19), C22(H22), C29(H29), C32(H32), C39(H39)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B),
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
  C38(H38A,H38B), C40(H40A,H40B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1A I 0.60802(2) 0.81757(2) 1.00365(2) 0.01083(4) Uani 0.9752(12) 1 d . . P A 1
I1B I 0.5895(5) 0.8132(3) 0.9774(6) 0.01083(4) Uani 0.0248(12) 1 d . . P A 2
I2A I 0.59974(2) 1.06690(2) 0.49169(2) 0.01265(4) Uani 0.9850(5) 1 d . . P B 1
I2B I 0.5750(6) 1.0598(4) 0.4577(7) 0.01265(4) Uani 0.0150(5) 1 d . . P B 2
I3 I 0.59294(2) 0.56390(2) 0.47832(2) 0.01253(3) Uani 1 1 d . . . . .
I4 I 0.41595(2) 0.68627(2) 0.03525(2) 0.01230(3) Uani 1 1 d . . . . .
Cu1A Cu 0.45684(2) 0.79003(2) 0.95726(2) 0.01082(6) Uani 0.9752(12) 1 d . . P A
1
Cu1B Cu 0.4383(8) 0.7949(8) 0.9395(8) 0.01082(6) Uani 0.0248(12) 1 d . . P A 2
Cu2 Cu 0.55298(2) 0.95720(2) 0.55692(2) 0.01277(4) Uani 1 1 d . . . . .
Cu3 Cu 0.44265(2) 0.54368(2) 0.44239(2) 0.01230(4) Uani 1 1 d . . . . .
Cu4 Cu 0.56694(2) 0.70521(2) 0.07208(2) 0.01155(4) Uani 1 1 d . . . . .
S1 S 0.34474(3) 0.96179(3) 0.84721(3) 0.01880(9) Uani 1 1 d . . . . .
S2 S 0.39676(2) 0.88342(2) 0.99613(2) 0.00997(7) Uani 1 1 d . . . . .
S3 S 0.44512(3) 0.73474(2) 0.84611(2) 0.01203(8) Uani 1 1 d . . . . .
S4 S 0.42641(3) 0.74255(2) 0.68445(2) 0.01377(8) Uani 1 1 d . . . . .
S5 S 0.57715(3) 1.00859(3) 0.82723(2) 0.01496(8) Uani 1 1 d . . . . .
S6 S 0.56287(3) 1.01258(2) 0.66686(2) 0.01293(8) Uani 1 1 d . . . . .
S7 S 0.60589(2) 0.86517(2) 0.50944(2) 0.01062(8) Uani 1 1 d . . . . .
S8 S 0.66409(3) 0.78150(3) 0.65448(3) 0.02154(10) Uani 1 1 d . . . . .
S9 S 0.33510(3) 0.73272(3) 0.36050(2) 0.01671(9) Uani 1 1 d . . . . .
S10 S 0.39409(2) 0.63527(2) 0.49766(2) 0.00995(7) Uani 1 1 d . . . . .
S11 S 0.38624(3) 0.51561(2) 0.31709(2) 0.01199(8) Uani 1 1 d . . . . .
S12 S 0.43161(3) 0.49301(2) 0.18099(2) 0.01492(8) Uani 1 1 d . . . . .
S13 S 0.57025(3) 0.75967(2) 0.32949(2) 0.01482(8) Uani 1 1 d . . . . .
S14 S 0.62158(3) 0.73361(2) 0.19737(2) 0.01195(8) Uani 1 1 d . . . . .
S15 S 0.60700(2) 0.61539(2) 0.00808(2) 0.01017(7) Uani 1 1 d . . . . .
S16 S 0.67077(3) 0.51464(3) 0.14151(2) 0.01523(9) Uani 1 1 d . . . . .
C1 C 0.39412(10) 0.96934(9) 0.94670(9) 0.0118(3) Uani 1 1 d . . . . .
H1 H 0.367630 1.007362 0.967020 0.014 Uiso 1 1 calc R U . . .
C2 C 0.47622(10) 0.99463(10) 0.95892(9) 0.0117(3) Uani 1 1 d . . . . .
H2A H 0.474412 1.041522 0.932209 0.014 Uiso 1 1 calc R U . . .
H2B H 0.502025 0.957843 0.937376 0.014 Uiso 1 1 calc R U . . .
C3 C 0.25085(11) 0.92991(12) 0.84442(11) 0.0223(4) Uani 1 1 d . . . . .
H3A H 0.227185 0.967869 0.866789 0.027 Uiso 1 1 calc R U . . .
H3B H 0.217414 0.923852 0.791775 0.027 Uiso 1 1 calc R U . . .
C4 C 0.25320(11) 0.85793(11) 0.88502(11) 0.0191(4) Uani 1 1 d . . . . .
H4A H 0.199713 0.840864 0.875411 0.023 Uiso 1 1 calc R U . . .
H4B H 0.279618 0.820612 0.864719 0.023 Uiso 1 1 calc R U . . .
C5 C 0.29431(10) 0.86381(10) 0.96843(10) 0.0143(3) Uani 1 1 d . . . . .
H5A H 0.287446 0.817078 0.991840 0.017 Uiso 1 1 calc R U . . .
H5B H 0.269418 0.903030 0.988028 0.017 Uiso 1 1 calc R U . . .
C6 C 0.35382(11) 0.68645(10) 0.81074(10) 0.0158(3) Uani 1 1 d . . . . .
H6A H 0.348713 0.653847 0.850208 0.019 Uiso 1 1 calc R U . . .
H6B H 0.311238 0.722619 0.798426 0.019 Uiso 1 1 calc R U . . .
C7 C 0.34600(11) 0.64087(10) 0.74198(10) 0.0163(4) Uani 1 1 d . . . . .
H7A H 0.298910 0.610328 0.729823 0.020 Uiso 1 1 calc R U . . .
H7B H 0.390821 0.607416 0.753117 0.020 Uiso 1 1 calc R U . . .
C8 C 0.34144(12) 0.68749(11) 0.67460(10) 0.0181(4) Uani 1 1 d . . . . .
H8A H 0.296426 0.720668 0.663782 0.022 Uiso 1 1 calc R U . . .
H8B H 0.332056 0.654676 0.631113 0.022 Uiso 1 1 calc R U . . .
C9 C 0.43491(10) 0.79571(10) 0.76733(9) 0.0120(3) Uani 1 1 d . . . . .
H9 H 0.387564 0.826421 0.757692 0.014 Uiso 1 1 calc R U . . .
C10 C 0.50535(11) 0.84575(10) 0.78610(10) 0.0149(3) Uani 1 1 d . . . . .
H10A H 0.551665 0.815250 0.792869 0.018 Uiso 1 1 calc R U . . .
H10B H 0.512345 0.870722 0.833959 0.018 Uiso 1 1 calc R U . . .
C11 C 0.49958(11) 0.90373(10) 0.72674(10) 0.0153(3) Uani 1 1 d . . . . .
H11A H 0.453468 0.934487 0.720119 0.018 Uiso 1 1 calc R U . . .
H11B H 0.492443 0.878861 0.678802 0.018 Uiso 1 1 calc R U . . .
C12 C 0.57062(11) 0.95331(10) 0.74601(9) 0.0132(3) Uani 1 1 d . . . . .
H12 H 0.617936 0.922225 0.757399 0.016 Uiso 1 1 calc R U . . .
C13 C 0.66335(12) 1.06245(11) 0.83831(11) 0.0192(4) Uani 1 1 d . . . . .
H13A H 0.672029 1.096148 0.881028 0.023 Uiso 1 1 calc R U . . .
H13B H 0.708119 1.028807 0.850653 0.023 Uiso 1 1 calc R U . . .
C14 C 0.66056(12) 1.10746(11) 0.77036(10) 0.0180(4) Uani 1 1 d . . . . .
H14A H 0.615557 1.140867 0.757281 0.022 Uiso 1 1 calc R U . . .
H14B H 0.707670 1.138003 0.782846 0.022 Uiso 1 1 calc R U . . .
C15 C 0.65471(11) 1.05984(11) 0.70342(10) 0.0164(4) Uani 1 1 d . . . . .
H15A H 0.696819 1.023131 0.717952 0.020 Uiso 1 1 calc R U . . .
H15B H 0.661720 1.090987 0.663790 0.020 Uiso 1 1 calc R U . . .
C16 C 0.70814(10) 0.88187(11) 0.53100(11) 0.0158(3) Uani 1 1 d . . . . .
H16A H 0.729493 0.842659 0.507896 0.019 Uiso 1 1 calc R U . . .
H16B H 0.714661 0.929030 0.508141 0.019 Uiso 1 1 calc R U . . .
C17 C 0.75457(11) 0.88467(12) 0.61360(11) 0.0208(4) Uani 1 1 d . . . . .
H17A H 0.731711 0.921943 0.637502 0.025 Uiso 1 1 calc R U . . .
H17B H 0.807923 0.900272 0.620279 0.025 Uiso 1 1 calc R U . . .
C18 C 0.75717(12) 0.81116(13) 0.65240(12) 0.0260(5) Uani 1 1 d . . . . .
H18A H 0.793639 0.814921 0.704147 0.031 Uiso 1 1 calc R U . . .
H18B H 0.777257 0.773395 0.626576 0.031 Uiso 1 1 calc R U . . .
C19 C 0.60911(10) 0.77765(9) 0.55606(10) 0.0123(3) Uani 1 1 d . . . . .
H19 H 0.632432 0.739942 0.532197 0.015 Uiso 1 1 calc R U . . .
C20 C 0.52717(10) 0.75425(10) 0.54769(10) 0.0125(3) Uani 1 1 d . . . . .
H20A H 0.528956 0.705815 0.571687 0.015 Uiso 1 1 calc R U . . .
H20B H 0.505208 0.789994 0.573966 0.015 Uiso 1 1 calc R U . . .
C21 C 0.47446(10) 0.74923(10) 0.46661(9) 0.0121(3) Uani 1 1 d . . . . .
H21A H 0.473089 0.797537 0.442480 0.014 Uiso 1 1 calc R U . . .
H21B H 0.496151 0.713126 0.440459 0.014 Uiso 1 1 calc R U . . .
C22 C 0.39248(10) 0.72661(9) 0.45823(9) 0.0115(3) Uani 1 1 d . . . . .
H22 H 0.371604 0.762058 0.486481 0.014 Uiso 1 1 calc R U . . .
C23 C 0.24211(11) 0.70416(11) 0.36361(11) 0.0185(4) Uani 1 1 d . . . . .
H23A H 0.225921 0.738700 0.395429 0.022 Uiso 1 1 calc R U . . .
H23B H 0.203452 0.706709 0.312783 0.022 Uiso 1 1 calc R U . . .
C24 C 0.24324(11) 0.62659(11) 0.39367(10) 0.0161(3) Uani 1 1 d . . . . .
H24A H 0.189690 0.611264 0.386504 0.019 Uiso 1 1 calc R U . . .
H24B H 0.263990 0.592694 0.364705 0.019 Uiso 1 1 calc R U . . .
C25 C 0.29150(10) 0.62010(10) 0.47554(10) 0.0140(3) Uani 1 1 d . . . . .
H25A H 0.283928 0.570448 0.492913 0.017 Uiso 1 1 calc R U . . .
H25B H 0.272035 0.655948 0.503785 0.017 Uiso 1 1 calc R U . . .
C26 C 0.38653(13) 0.41595(10) 0.31620(11) 0.0189(4) Uani 1 1 d . . . . .
H26A H 0.439001 0.398388 0.345332 0.023 Uiso 1 1 calc R U . . .
H26B H 0.350927 0.397885 0.341066 0.023 Uiso 1 1 calc R U . . .
C27 C 0.36270(12) 0.38334(11) 0.23833(11) 0.0192(4) Uani 1 1 d . . . . .
H27A H 0.312729 0.404861 0.207365 0.023 Uiso 1 1 calc R U . . .
H27B H 0.355337 0.329762 0.241308 0.023 Uiso 1 1 calc R U . . .
C28 C 0.42232(12) 0.39740(10) 0.20117(10) 0.0165(4) Uani 1 1 d . . . . .
H28A H 0.407832 0.369156 0.154135 0.020 Uiso 1 1 calc R U . . .
H28B H 0.473041 0.379053 0.234098 0.020 Uiso 1 1 calc R U . . .
C29 C 0.45847(10) 0.53256(9) 0.27337(9) 0.0118(3) Uani 1 1 d . . . . .
H29 H 0.508645 0.510719 0.305236 0.014 Uiso 1 1 calc R U . . .
C30 C 0.46871(10) 0.61549(10) 0.26852(10) 0.0128(3) Uani 1 1 d . . . . .
H30A H 0.421223 0.636613 0.232254 0.015 Uiso 1 1 calc R U . . .
H30B H 0.476192 0.637830 0.317702 0.015 Uiso 1 1 calc R U . . .
C31 C 0.53756(10) 0.63473(9) 0.24473(10) 0.0126(3) Uani 1 1 d . . . . .
H31A H 0.585179 0.614370 0.281478 0.015 Uiso 1 1 calc R U . . .
H31B H 0.530528 0.611657 0.195962 0.015 Uiso 1 1 calc R U . . .
C32 C 0.54692(10) 0.71755(10) 0.23857(9) 0.0122(3) Uani 1 1 d . . . . .
H32 H 0.497094 0.738418 0.204778 0.015 Uiso 1 1 calc R U . . .
C33 C 0.57853(12) 0.85477(10) 0.30623(10) 0.0175(4) Uani 1 1 d . . . . .
H33A H 0.528402 0.871291 0.270469 0.021 Uiso 1 1 calc R U . . .
H33B H 0.589775 0.884840 0.351856 0.021 Uiso 1 1 calc R U . . .
C34 C 0.64080(13) 0.86816(11) 0.27271(11) 0.0206(4) Uani 1 1 d . . . . .
H34A H 0.690209 0.847769 0.306301 0.025 Uiso 1 1 calc R U . . .
H34B H 0.647654 0.921683 0.268588 0.025 Uiso 1 1 calc R U . . .
C35 C 0.62142(13) 0.83338(10) 0.19621(11) 0.0196(4) Uani 1 1 d . . . . .
H35A H 0.659274 0.850477 0.173534 0.024 Uiso 1 1 calc R U . . .
H35B H 0.569813 0.850603 0.164214 0.024 Uiso 1 1 calc R U . . .
C36 C 0.70902(10) 0.62898(10) 0.02472(10) 0.0141(3) Uani 1 1 d . . . . .
H36A H 0.726134 0.592237 -0.004458 0.017 Uiso 1 1 calc R U . . .
H36B H 0.716319 0.678207 0.006243 0.017 Uiso 1 1 calc R U . . .
C37 C 0.75989(10) 0.62274(10) 0.10595(10) 0.0149(3) Uani 1 1 d . . . . .
H37A H 0.740372 0.656484 0.136015 0.018 Uiso 1 1 calc R U . . .
H37B H 0.812945 0.638246 0.111296 0.018 Uiso 1 1 calc R U . . .
C38 C 0.76226(11) 0.54505(11) 0.13605(10) 0.0166(4) Uani 1 1 d . . . . .
H38A H 0.801914 0.542709 0.186371 0.020 Uiso 1 1 calc R U . . .
H38B H 0.778017 0.510929 0.103587 0.020 Uiso 1 1 calc R U . . .
C39 C 0.60966(10) 0.52280(9) 0.04503(9) 0.0113(3) Uani 1 1 d . . . . .
H39 H 0.628772 0.488354 0.014493 0.014 Uiso 1 1 calc R U . . .
C40 C 0.52863(10) 0.49959(10) 0.03989(9) 0.0125(3) Uani 1 1 d . . . . .
H40A H 0.509905 0.533065 0.070778 0.015 Uiso 1 1 calc R U . . .
H40B H 0.530777 0.449465 0.060498 0.015 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1A Cu1A 2.6688(3) . ?
I1A Cu4 2.6753(3) 1_556 ?
I1B Cu1B 2.652(15) . ?
I1B Cu4 2.800(7) 1_556 ?
I2A Cu2 2.6836(3) 3_676 ?
I2A Cu2 2.6519(3) . ?
I2B Cu2 2.303(9) 3_676 ?
I2B Cu2 2.791(8) . ?
I3 Cu3 2.6439(3) . ?
I3 Cu3 2.6933(2) 3_666 ?
I4 Cu1A 2.6718(3) 1_554 ?
I4 Cu1B 2.821(15) 1_554 ?
I4 Cu4 2.6517(3) . ?
Cu1A Cu4 2.8771(4) 1_556 ?
Cu1A S2 2.2894(5) . ?
Cu1A S3 2.2940(5) . ?
Cu1B S2 2.221(15) . ?
Cu1B S3 2.134(15) . ?
Cu2 Cu2 2.8417(5) 3_676 ?
Cu2 S6 2.2817(5) . ?
Cu2 S7 2.2796(5) . ?
Cu3 Cu3 2.9443(5) 3_666 ?
Cu3 S10 2.3137(5) . ?
Cu3 S11 2.3185(5) . ?
Cu4 S14 2.3165(5) . ?
Cu4 S15 2.3114(5) . ?
S1 C1 1.8109(17) . ?
S1 C3 1.810(2) . ?
S2 C1 1.8207(18) . ?
S2 C5 1.8151(18) . ?
S3 C6 1.8133(19) . ?
S3 C9 1.8286(17) . ?
S4 C8 1.816(2) . ?
S4 C9 1.8176(18) . ?
S5 C12 1.8198(18) . ?
S5 C13 1.818(2) . ?
S6 C12 1.8245(18) . ?
S6 C15 1.8138(19) . ?
S7 C16 1.8134(18) . ?
S7 C19 1.8179(18) . ?
S8 C18 1.814(2) . ?
S8 C19 1.8073(18) . ?
S9 C22 1.8079(17) . ?
S9 C23 1.813(2) . ?
S10 C22 1.8232(18) . ?
S10 C25 1.8137(18) . ?
S11 C26 1.8161(19) . ?
S11 C29 1.8257(18) . ?
S12 C28 1.8053(19) . ?
S12 C29 1.8122(18) . ?
S13 C32 1.8120(18) . ?
S13 C33 1.8084(19) . ?
S14 C32 1.8295(18) . ?
S14 C35 1.8181(19) . ?
S15 C36 1.8151(18) . ?
S15 C39 1.8232(17) . ?
S16 C38 1.813(2) . ?
S16 C39 1.8085(17) . ?
C1 H1 1.0000 . ?
C1 C2 1.523(2) . ?
C2 C2 1.527(3) 3_677 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.517(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.520(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C9 C10 1.526(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.527(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.529(2) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.522(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.524(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.526(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.524(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.522(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.517(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.521(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.522(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C29 C30 1.530(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.530(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.528(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.515(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.519(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39 1.0000 . ?
C39 C40 1.524(2) . ?
C40 C40 1.529(3) 3_665 ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1A I1A Cu4 65.144(10) . 1_556 ?
Cu2 I2A Cu2 64.360(9) . 3_676 ?
Cu2 I2B Cu2 67.0(2) 3_676 . ?
Cu3 I3 Cu3 66.954(9) . 3_666 ?
Cu1A I4 Cu1B 7.8(3) 1_554 1_554 ?
Cu4 I4 Cu1A 65.427(9) . 1_554 ?
Cu4 I4 Cu1B 73.0(3) . 1_554 ?
I1A Cu1A I4 114.236(11) . 1_556 ?
I1A Cu1A Cu4 57.537(7) . 1_556 ?
I4 Cu1A Cu4 56.950(8) 1_556 1_556 ?
S2 Cu1A I1A 108.639(15) . . ?
S2 Cu1A I4 94.816(15) . 1_556 ?
S2 Cu1A Cu4 116.447(17) . 1_556 ?
S2 Cu1A S3 136.45(2) . . ?
S3 Cu1A I1A 98.417(17) . . ?
S3 Cu1A I4 104.548(16) . 1_556 ?
S3 Cu1A Cu4 106.776(16) . 1_556 ?
S2 Cu1B I1B 106.4(5) . . ?
S2 Cu1B I4 92.3(5) . 1_556 ?
S3 Cu1B I1B 86.3(6) . . ?
S3 Cu1B I4 104.2(6) . 1_556 ?
S3 Cu1B S2 155.5(8) . . ?
I2A Cu2 I2A 115.641(9) . 3_676 ?
I2A Cu2 Cu2 58.361(8) . 3_676 ?
I2A Cu2 Cu2 57.281(8) 3_676 3_676 ?
I2B Cu2 I2B 113.0(2) 3_676 . ?
S6 Cu2 I2A 99.428(14) . . ?
S6 Cu2 I2A 97.718(14) . 3_676 ?
S6 Cu2 I2B 110.2(2) . . ?
S6 Cu2 I2B 85.8(3) . 3_676 ?
S6 Cu2 Cu2 106.242(16) . 3_676 ?
S7 Cu2 I2A 96.568(14) . . ?
S7 Cu2 I2A 106.490(14) . 3_676 ?
S7 Cu2 I2B 114.5(2) . 3_676 ?
S7 Cu2 I2B 92.28(18) . . ?
S7 Cu2 Cu2 112.012(16) . 3_676 ?
S7 Cu2 S6 141.460(19) . . ?
I3 Cu3 I3 113.046(8) . 3_666 ?
I3 Cu3 Cu3 57.325(8) . 3_666 ?
I3 Cu3 Cu3 55.721(8) 3_666 3_666 ?
S10 Cu3 I3 108.460(14) . . ?
S10 Cu3 I3 93.476(13) . 3_666 ?
S10 Cu3 Cu3 109.864(15) . 3_666 ?
S10 Cu3 S11 121.608(18) . . ?
S11 Cu3 I3 111.015(14) . . ?
S11 Cu3 I3 108.138(14) . 3_666 ?
S11 Cu3 Cu3 127.358(17) . 3_666 ?
I1A Cu4 I1B 10.3(2) 1_554 1_554 ?
I1A Cu4 Cu1A 57.318(9) 1_554 1_554 ?
I4 Cu4 I1A 114.687(10) . 1_554 ?
I4 Cu4 I1B 107.2(2) . 1_554 ?
I4 Cu4 Cu1A 57.624(8) . 1_554 ?
S14 Cu4 I1A 103.824(15) . 1_554 ?
S14 Cu4 I1B 113.8(2) . 1_554 ?
S14 Cu4 I4 110.421(14) . . ?
S14 Cu4 Cu1A 127.750(15) . 1_554 ?
S15 Cu4 I1A 95.011(13) . 1_554 ?
S15 Cu4 I1B 90.56(15) . 1_554 ?
S15 Cu4 I4 105.353(13) . . ?
S15 Cu4 Cu1A 104.282(14) . 1_554 ?
S15 Cu4 S14 126.926(18) . . ?
C3 S1 C1 100.79(9) . . ?
C1 S2 Cu1A 113.60(6) . . ?
C1 S2 Cu1B 108.9(4) . . ?
C5 S2 Cu1A 109.31(6) . . ?
C5 S2 Cu1B 102.4(4) . . ?
C5 S2 C1 100.25(8) . . ?
C6 S3 Cu1A 109.83(6) . . ?
C6 S3 Cu1B 104.3(4) . . ?
C6 S3 C9 99.63(8) . . ?
C9 S3 Cu1A 116.53(6) . . ?
C9 S3 Cu1B 111.0(4) . . ?
C8 S4 C9 101.44(9) . . ?
C13 S5 C12 101.40(9) . . ?
C12 S6 Cu2 117.46(6) . . ?
C15 S6 Cu2 109.52(6) . . ?
C15 S6 C12 99.44(9) . . ?
C16 S7 Cu2 109.89(7) . . ?
C16 S7 C19 100.31(8) . . ?
C19 S7 Cu2 113.36(6) . . ?
C19 S8 C18 100.74(9) . . ?
C22 S9 C23 100.02(9) . . ?
C22 S10 Cu3 115.06(6) . . ?
C25 S10 Cu3 108.67(6) . . ?
C25 S10 C22 100.07(8) . . ?
C26 S11 Cu3 103.21(6) . . ?
C26 S11 C29 99.20(9) . . ?
C29 S11 Cu3 107.23(6) . . ?
C28 S12 C29 100.94(8) . . ?
C33 S13 C32 100.50(8) . . ?
C32 S14 Cu4 106.53(6) . . ?
C35 S14 Cu4 102.26(6) . . ?
C35 S14 C32 99.61(9) . . ?
C36 S15 Cu4 108.13(6) . . ?
C36 S15 C39 99.77(8) . . ?
C39 S15 Cu4 114.91(6) . . ?
C39 S16 C38 100.56(8) . . ?
S1 C1 S2 113.22(9) . . ?
S1 C1 H1 108.9 . . ?
S2 C1 H1 108.9 . . ?
C2 C1 S1 107.46(12) . . ?
C2 C1 S2 109.42(12) . . ?
C2 C1 H1 108.9 . . ?
C1 C2 C2 112.78(18) . 3_677 ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C2 C2 H2A 109.0 3_677 . ?
C2 C2 H2B 109.0 3_677 . ?
H2A C2 H2B 107.8 . . ?
S1 C3 H3A 108.8 . . ?
S1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 S1 113.77(14) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 113.15(16) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
S2 C5 H5A 108.6 . . ?
S2 C5 H5B 108.6 . . ?
C4 C5 S2 114.59(13) . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
S3 C6 H6A 109.0 . . ?
S3 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 S3 112.86(13) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C6 C7 C8 112.87(16) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
S4 C8 H8A 108.5 . . ?
S4 C8 H8B 108.5 . . ?
C7 C8 S4 115.18(13) . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
S3 C9 H9 109.2 . . ?
S4 C9 S3 110.38(9) . . ?
S4 C9 H9 109.2 . . ?
C10 C9 S3 109.29(12) . . ?
C10 C9 S4 109.60(12) . . ?
C10 C9 H9 109.2 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C9 C10 C11 113.69(15) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C10 C11 C12 113.20(15) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
S5 C12 S6 110.09(9) . . ?
S5 C12 H12 109.3 . . ?
S6 C12 H12 109.3 . . ?
C11 C12 S5 109.46(12) . . ?
C11 C12 S6 109.43(12) . . ?
C11 C12 H12 109.3 . . ?
S5 C13 H13A 108.6 . . ?
S5 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 S5 114.77(14) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.53(16) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
S6 C15 H15A 109.1 . . ?
S6 C15 H15B 109.1 . . ?
C14 C15 S6 112.52(13) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
S7 C16 H16A 108.6 . . ?
S7 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 S7 114.48(13) . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C18 112.92(17) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
S8 C18 H18A 108.8 . . ?
S8 C18 H18B 108.8 . . ?
C17 C18 S8 113.61(15) . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
S7 C19 H19 109.0 . . ?
S8 C19 S7 112.88(9) . . ?
S8 C19 H19 109.0 . . ?
C20 C19 S7 109.21(12) . . ?
C20 C19 S8 107.60(12) . . ?
C20 C19 H19 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.78(15) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 112.82(14) . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
S9 C22 S10 113.86(9) . . ?
S9 C22 H22 108.7 . . ?
S10 C22 H22 108.7 . . ?
C21 C22 S9 107.51(12) . . ?
C21 C22 S10 109.20(12) . . ?
C21 C22 H22 108.7 . . ?
S9 C23 H23A 109.0 . . ?
S9 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 S9 112.83(13) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 112.89(15) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
S10 C25 H25A 108.5 . . ?
S10 C25 H25B 108.5 . . ?
C24 C25 S10 115.17(13) . . ?
C24 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
S11 C26 H26A 108.9 . . ?
S11 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 S11 113.51(13) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C26 C27 C28 112.24(16) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
S12 C28 H28A 108.9 . . ?
S12 C28 H28B 108.9 . . ?
C27 C28 S12 113.52(13) . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
S11 C29 H29 108.8 . . ?
S12 C29 S11 112.35(9) . . ?
S12 C29 H29 108.8 . . ?
C30 C29 S11 108.64(12) . . ?
C30 C29 S12 109.38(12) . . ?
C30 C29 H29 108.8 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 C29 112.15(14) . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 112.13(14) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
S13 C32 S14 112.27(9) . . ?
S13 C32 H32 108.8 . . ?
S14 C32 H32 108.8 . . ?
C31 C32 S13 109.89(12) . . ?
C31 C32 S14 108.23(12) . . ?
C31 C32 H32 108.8 . . ?
S13 C33 H33A 108.9 . . ?
S13 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 S13 113.49(14) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C33 C34 C35 112.18(17) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
S14 C35 H35A 108.8 . . ?
S14 C35 H35B 108.8 . . ?
C34 C35 S14 113.97(13) . . ?
C34 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
S15 C36 H36A 108.7 . . ?
S15 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 S15 114.17(13) . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C36 C37 C38 112.57(15) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
S16 C38 H38A 108.9 . . ?
S16 C38 H38B 108.9 . . ?
C37 C38 S16 113.52(13) . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
S15 C39 H39 108.8 . . ?
S16 C39 S15 113.32(9) . . ?
S16 C39 H39 108.8 . . ?
C40 C39 S15 109.65(12) . . ?
C40 C39 S16 107.32(12) . . ?
C40 C39 H39 108.8 . . ?
C39 C40 C40 112.87(18) . 3_665 ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C40 C40 H40A 109.0 3_665 . ?
C40 C40 H40B 109.0 3_665 . ?
H40A C40 H40B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1A S2 C1 S1 59.30(11) . . . . ?
Cu1A S2 C1 C2 -60.53(12) . . . . ?
Cu1A S2 C5 C4 -61.61(15) . . . . ?
Cu1A S3 C6 C7 -173.11(11) . . . . ?
Cu1A S3 C9 S4 179.99(6) . . . . ?
Cu1A S3 C9 C10 59.39(13) . . . . ?
Cu1B S2 C1 S1 49.8(4) . . . . ?
Cu1B S2 C1 C2 -70.0(4) . . . . ?
Cu1B S2 C5 C4 -54.1(4) . . . . ?
Cu1B S3 C6 C7 178.7(4) . . . . ?
Cu1B S3 C9 S4 -171.5(4) . . . . ?
Cu1B S3 C9 C10 67.8(4) . . . . ?
Cu2 S6 C12 S5 -179.60(6) . . . . ?
Cu2 S6 C12 C11 -59.25(14) . . . . ?
Cu2 S6 C15 C14 171.38(12) . . . . ?
Cu2 S7 C16 C17 61.06(15) . . . . ?
Cu2 S7 C19 S8 -59.19(11) . . . . ?
Cu2 S7 C19 C20 60.46(13) . . . . ?
Cu3 S10 C22 S9 59.73(11) . . . . ?
Cu3 S10 C22 C21 -60.42(12) . . . . ?
Cu3 S10 C25 C24 -64.51(14) . . . . ?
Cu3 S11 C26 C27 -171.59(13) . . . . ?
Cu3 S11 C29 S12 166.26(7) . . . . ?
Cu3 S11 C29 C30 -72.58(12) . . . . ?
Cu4 S14 C32 S13 -164.50(7) . . . . ?
Cu4 S14 C32 C31 74.03(12) . . . . ?
Cu4 S14 C35 C34 169.28(14) . . . . ?
Cu4 S15 C36 C37 61.18(14) . . . . ?
Cu4 S15 C39 S16 -57.47(11) . . . . ?
Cu4 S15 C39 C40 62.41(12) . . . . ?
S1 C1 C2 C2 178.35(16) . . . 3_677 ?
S1 C3 C4 C5 66.1(2) . . . . ?
S2 C1 C2 C2 -58.3(2) . . . 3_677 ?
S3 C6 C7 C8 -67.02(19) . . . . ?
S3 C9 C10 C11 -174.85(13) . . . . ?
S4 C9 C10 C11 64.07(18) . . . . ?
S5 C13 C14 C15 -63.5(2) . . . . ?
S7 C16 C17 C18 66.0(2) . . . . ?
S7 C19 C20 C21 56.88(18) . . . . ?
S8 C19 C20 C21 179.74(12) . . . . ?
S9 C23 C24 C25 67.71(19) . . . . ?
S11 C26 C27 C28 68.6(2) . . . . ?
S11 C29 C30 C31 170.38(12) . . . . ?
S12 C29 C30 C31 -66.66(17) . . . . ?
S13 C33 C34 C35 67.5(2) . . . . ?
S15 C36 C37 C38 67.39(18) . . . . ?
S15 C39 C40 C40 59.2(2) . . . 3_665 ?
S16 C39 C40 C40 -177.29(16) . . . 3_665 ?
C1 S1 C3 C4 -58.99(17) . . . . ?
C1 S2 C5 C4 58.02(15) . . . . ?
C3 S1 C1 S2 57.93(12) . . . . ?
C3 S1 C1 C2 178.87(13) . . . . ?
C3 C4 C5 S2 -66.0(2) . . . . ?
C5 S2 C1 S1 -57.17(11) . . . . ?
C5 S2 C1 C2 -176.99(12) . . . . ?
C6 S3 C9 S4 -62.02(11) . . . . ?
C6 S3 C9 C10 177.37(13) . . . . ?
C6 C7 C8 S4 62.9(2) . . . . ?
C8 S4 C9 S3 58.67(11) . . . . ?
C8 S4 C9 C10 179.09(13) . . . . ?
C9 S3 C6 C7 64.02(15) . . . . ?
C9 S4 C8 C7 -56.60(16) . . . . ?
C9 C10 C11 C12 -179.75(15) . . . . ?
C10 C11 C12 S5 -66.20(18) . . . . ?
C10 C11 C12 S6 173.06(13) . . . . ?
C12 S5 C13 C14 56.93(16) . . . . ?
C12 S6 C15 C14 -64.91(15) . . . . ?
C13 S5 C12 S6 -59.01(11) . . . . ?
C13 S5 C12 C11 -179.35(13) . . . . ?
C13 C14 C15 S6 68.0(2) . . . . ?
C15 S6 C12 S5 62.49(11) . . . . ?
C15 S6 C12 C11 -177.16(13) . . . . ?
C16 S7 C19 S8 57.90(12) . . . . ?
C16 S7 C19 C20 177.54(12) . . . . ?
C16 C17 C18 S8 -65.9(2) . . . . ?
C18 S8 C19 S7 -58.53(13) . . . . ?
C18 S8 C19 C20 -179.10(13) . . . . ?
C19 S7 C16 C17 -58.57(16) . . . . ?
C19 S8 C18 C17 59.26(18) . . . . ?
C19 C20 C21 C22 -179.44(14) . . . . ?
C20 C21 C22 S9 173.94(12) . . . . ?
C20 C21 C22 S10 -62.08(17) . . . . ?
C22 S9 C23 C24 -60.85(15) . . . . ?
C22 S10 C25 C24 56.42(15) . . . . ?
C23 S9 C22 S10 58.96(12) . . . . ?
C23 S9 C22 C21 -179.94(12) . . . . ?
C23 C24 C25 S10 -65.89(19) . . . . ?
C25 S10 C22 S9 -56.50(11) . . . . ?
C25 S10 C22 C21 -176.66(12) . . . . ?
C26 S11 C29 S12 59.25(11) . . . . ?
C26 S11 C29 C30 -179.59(13) . . . . ?
C26 C27 C28 S12 -66.7(2) . . . . ?
C28 S12 C29 S11 -58.76(11) . . . . ?
C28 S12 C29 C30 -179.49(13) . . . . ?
C29 S11 C26 C27 -61.33(16) . . . . ?
C29 S12 C28 C27 58.99(15) . . . . ?
C29 C30 C31 C32 179.00(14) . . . . ?
C30 C31 C32 S13 65.02(17) . . . . ?
C30 C31 C32 S14 -172.06(12) . . . . ?
C32 S13 C33 C34 -60.43(15) . . . . ?
C32 S14 C35 C34 59.89(17) . . . . ?
C33 S13 C32 S14 59.06(11) . . . . ?
C33 S13 C32 C31 179.58(13) . . . . ?
C33 C34 C35 S14 -67.7(2) . . . . ?
C35 S14 C32 S13 -58.54(11) . . . . ?
C35 S14 C32 C31 179.99(12) . . . . ?
C36 S15 C39 S16 57.87(11) . . . . ?
C36 S15 C39 C40 177.75(12) . . . . ?
C36 C37 C38 S16 -66.87(18) . . . . ?
C38 S16 C39 S15 -58.20(11) . . . . ?
C38 S16 C39 C40 -179.40(12) . . . . ?
C39 S15 C36 C37 -59.22(14) . . . . ?
C39 S16 C38 C37 59.15(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_b2220_0m_tw
_database_code_depnum_ccdc_archive 'CCDC 2105375'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-04-14
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6496)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H9 Cu2 I2 S2'
_chemical_formula_sum            'C5 H9 Cu2 I2 S2'
_chemical_formula_weight         514.12
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   6.6244(19)
_cell_length_b                   7.837(3)
_cell_length_c                   11.230(4)
_cell_angle_alpha                83.032(11)
_cell_angle_beta                 73.216(10)
_cell_angle_gamma                75.644(12)
_cell_volume                     540.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    175
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   0.563
_shelx_estimated_absorpt_T_min   0.103
_exptl_absorpt_coefficient_mu    9.981
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.3707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1069 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.6568.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   0.5644
_exptl_transmission_factor_min   0.3707
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2113
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.005
_diffrn_reflns_theta_min         1.897
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1989
_reflns_number_total             2113
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.875
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.1928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.863(4)
 0.137(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.24288(4) 0.64592(4) 0.43370(3) 0.01326(12) Uani 1 1 d . . . . .
I2 I 0.87059(5) 0.63552(4) 0.18595(3) 0.01473(12) Uani 1 1 d . . . . .
Cu1 Cu 0.05147(10) 0.45097(8) 0.35098(6) 0.01749(16) Uani 1 1 d . . . . .
Cu2 Cu 0.62542(10) 0.45141(8) 0.34028(6) 0.02092(16) Uani 1 1 d . . . . .
S1 S 0.20802(18) 0.17057(15) 0.29279(10) 0.0134(2) Uani 1 1 d . . . . .
S2 S 0.67830(18) 0.18127(15) 0.26965(11) 0.0137(2) Uani 1 1 d . . . . .
C1 C 0.3081(8) 0.1730(7) 0.1250(4) 0.0176(10) Uani 1 1 d . . . . .
H1A H 0.366970 0.049999 0.099509 0.021 Uiso 1 1 calc R U . . .
H1B H 0.185526 0.224181 0.088449 0.021 Uiso 1 1 calc R U . . .
C2 C 0.4831(8) 0.2774(7) 0.0719(5) 0.0202(10) Uani 1 1 d . . . . .
H2A H 0.429375 0.397312 0.103777 0.024 Uiso 1 1 calc R U . . .
H2B H 0.511300 0.289622 -0.019882 0.024 Uiso 1 1 calc R U . . .
C3 C 0.6953(8) 0.1920(7) 0.1047(4) 0.0197(10) Uani 1 1 d . . . . .
H3A H 0.805427 0.259203 0.059214 0.024 Uiso 1 1 calc R U . . .
H3B H 0.745873 0.070788 0.075160 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4572(7) 0.0707(6) 0.3359(4) 0.0121(9) Uani 1 1 d . . . . .
H4 H 0.506813 -0.052494 0.307294 0.014 Uiso 1 1 calc R U . . .
C5 C 0.4065(7) 0.0592(6) 0.4772(4) 0.0121(9) Uani 1 1 d . . . . .
H5A H 0.274909 0.011848 0.512784 0.015 Uiso 1 1 calc R U . . .
H5B H 0.376413 0.178955 0.507253 0.015 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.7913(10) 2_566 ?
I1 Cu1 2.6058(9) . ?
I1 Cu2 2.6044(10) . ?
I1 Cu2 2.8748(11) 2_666 ?
I2 Cu1 2.5952(9) 1_655 ?
I2 Cu2 2.5793(9) . ?
Cu1 Cu2 2.8585(12) 1_455 ?
Cu1 S1 2.2711(15) . ?
Cu2 S2 2.2612(15) . ?
S1 C1 1.807(5) . ?
S1 C4 1.817(5) . ?
S2 C3 1.815(5) . ?
S2 C4 1.815(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.524(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.527(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 1.0000 . ?
C4 C5 1.521(6) . ?
C5 C5 1.529(9) 2_656 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 76.98(3) . 2_566 ?
Cu1 I1 Cu2 60.57(3) 2_566 2_666 ?
Cu1 I1 Cu2 121.71(3) . 2_666 ?
Cu2 I1 Cu1 92.70(3) . . ?
Cu2 I1 Cu1 123.87(3) . 2_566 ?
Cu2 I1 Cu2 81.38(3) . 2_666 ?
Cu2 I2 Cu1 67.06(3) . 1_655 ?
I1 Cu1 I1 103.02(3) . 2_566 ?
I1 Cu1 Cu2 61.16(3) 2_566 1_455 ?
I1 Cu1 Cu2 138.47(3) . 1_455 ?
I2 Cu1 I1 109.09(3) 1_455 . ?
I2 Cu1 I1 113.73(3) 1_455 2_566 ?
I2 Cu1 Cu2 56.20(2) 1_455 1_455 ?
S1 Cu1 I1 95.06(4) . 2_566 ?
S1 Cu1 I1 123.62(4) . . ?
S1 Cu1 I2 111.23(4) . 1_455 ?
S1 Cu1 Cu2 96.98(4) . 1_455 ?
I1 Cu2 I1 98.62(3) . 2_666 ?
I1 Cu2 Cu1 134.02(3) . 1_655 ?
I2 Cu2 I1 110.97(3) . . ?
I2 Cu2 I1 111.52(3) . 2_666 ?
I2 Cu2 Cu1 56.73(2) . 1_655 ?
Cu1 Cu2 I1 58.27(2) 1_655 2_666 ?
S2 Cu2 I1 100.09(4) . 2_666 ?
S2 Cu2 I1 123.07(4) . . ?
S2 Cu2 I2 110.88(4) . . ?
S2 Cu2 Cu1 101.11(4) . 1_655 ?
C1 S1 Cu1 108.93(17) . . ?
C1 S1 C4 100.2(2) . . ?
C4 S1 Cu1 115.58(16) . . ?
C3 S2 Cu2 111.92(18) . . ?
C4 S2 Cu2 114.91(16) . . ?
C4 S2 C3 101.6(2) . . ?
S1 C1 H1A 108.8 . . ?
S1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 S1 113.9(3) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C1 C2 C3 113.3(4) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
S2 C3 H3A 108.6 . . ?
S2 C3 H3B 108.6 . . ?
C2 C3 S2 114.6(3) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
S1 C4 H4 107.6 . . ?
S2 C4 S1 115.5(2) . . ?
S2 C4 H4 107.6 . . ?
C5 C4 S1 108.3(3) . . ?
C5 C4 S2 109.9(3) . . ?
C5 C4 H4 107.6 . . ?
C4 C5 C5 111.8(5) . 2_656 ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C5 C5 H5A 109.3 2_656 . ?
C5 C5 H5B 109.3 2_656 . ?
H5A C5 H5B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 C2 62.4(4) . . . . ?
Cu1 S1 C4 S2 -61.3(3) . . . . ?
Cu1 S1 C4 C5 62.4(3) . . . . ?
Cu2 S2 C3 C2 -69.0(4) . . . . ?
Cu2 S2 C4 S1 67.5(3) . . . . ?
Cu2 S2 C4 C5 -55.3(3) . . . . ?
S1 C1 C2 C3 68.1(5) . . . . ?
S1 C4 C5 C5 167.3(4) . . . 2_656 ?
S2 C4 C5 C5 -65.7(5) . . . 2_656 ?
C1 S1 C4 S2 55.5(3) . . . . ?
C1 S1 C4 C5 179.2(3) . . . . ?
C1 C2 C3 S2 -64.9(5) . . . . ?
C3 S2 C4 S1 -53.5(3) . . . . ?
C3 S2 C4 C5 -176.3(3) . . . . ?
C4 S1 C1 C2 -59.2(4) . . . . ?
C4 S2 C3 C2 54.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.863(4)
2 0.137(4)

####################################################################### 
# 
# 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_mo_b2401_0m
_database_code_depnum_ccdc_archive 'CCDC 2152116'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6496)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H30 Br1.997 Cu Hg I1.003 N S6'
_chemical_formula_sum            'C17 H30 Br2 Cu Hg I N S6'
_chemical_formula_weight         991.86
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   10.1654(12)
_cell_length_b                   12.582(2)
_cell_length_c                   13.033(2)
_cell_angle_alpha                67.070(7)
_cell_angle_beta                 69.373(5)
_cell_angle_gamma                76.469(6)
_cell_volume                     1427.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    689
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.230
_exptl_absorpt_coefficient_mu    10.439
_exptl_absorpt_correction_T_max  0.5433
_exptl_absorpt_correction_T_min  0.2231
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0581 before and 0.0415 after correction.
The Ratio of minimum to maximum transmission is 0.4106.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38896
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.562
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7572
_reflns_number_total             8594
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00041(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         8594
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0054P)²+1.1403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0377
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Br3-Hg1
 2.5 with sigma of 0.05
3. Others
 Sof(I1)=1-FVAR(1)
 Sof(Br2)=FVAR(1)
 Sof(I2)=1-FVAR(2)
 Sof(Br3)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C9(H9), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C15(H15A,H15B)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Hg1 Hg 0.45687(2) 0.70423(2) 0.15055(2) 0.02015(3) Uani 1 1 d D . . . .
I1 I 0.3159(4) 0.7412(3) 0.0002(3) 0.0269(3) Uani 0.433(3) 1 d . . P A 2
I2 I 0.7157(4) 0.7598(3) 0.0851(3) 0.0240(6) Uani 0.570(3) 1 d . . P A 2
Br1 Br 0.28468(3) 0.74023(2) 0.33990(2) 0.02123(6) Uani 1 1 d . . . . .
Br2 Br 0.3374(4) 0.7321(3) -0.0050(4) 0.0430(7) Uani 0.567(3) 1 d . . P A 1
Br3 Br 0.7156(7) 0.7611(7) 0.0800(5) 0.0194(10) Uani 0.430(3) 1 d D . P A 1
Cu1 Cu 0.30583(3) 0.20513(2) 0.43748(3) 0.01447(6) Uani 1 1 d . . . . .
S1 S 0.21103(6) 0.06338(5) 0.61736(5) 0.01484(11) Uani 1 1 d . . . . .
S2 S -0.04877(7) -0.05962(5) 0.75275(5) 0.01810(12) Uani 1 1 d . . . . .
S3 S 0.44712(6) 0.28378(5) 0.48558(5) 0.01422(11) Uani 1 1 d . . . . .
S4 S 0.47787(7) 0.46732(5) 0.25331(5) 0.01619(12) Uani 1 1 d . . . . .
S5 S 0.12453(6) 0.30398(5) 0.35679(5) 0.01608(12) Uani 1 1 d . . . . .
S6 S -0.06394(7) 0.52595(6) 0.29384(6) 0.02038(13) Uani 1 1 d . . . . .
N1 N 0.4056(2) 0.10927(19) 0.33373(19) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.1440(3) 0.1332(2) 0.7275(2) 0.0211(5) Uani 1 1 d . . . . .
H1A H 0.224396 0.156888 0.736632 0.025 Uiso 1 1 calc R U . . .
H1B H 0.080788 0.204253 0.700837 0.025 Uiso 1 1 calc R U . . .
C2 C 0.0629(3) 0.0541(2) 0.8457(2) 0.0216(5) Uani 1 1 d . . . . .
H2A H 0.124578 -0.018772 0.870035 0.026 Uiso 1 1 calc R U . . .
H2B H 0.040132 0.092769 0.904075 0.026 Uiso 1 1 calc R U . . .
C3 C -0.0735(3) 0.0245(2) 0.8452(2) 0.0215(5) Uani 1 1 d . . . . .
H3A H -0.134003 0.097660 0.819098 0.026 Uiso 1 1 calc R U . . .
H3B H -0.124557 -0.019647 0.925913 0.026 Uiso 1 1 calc R U . . .
C4 C 0.0419(2) 0.0397(2) 0.6148(2) 0.0132(4) Uani 1 1 d . . . . .
H4 H -0.018839 0.115788 0.598815 0.016 Uiso 1 1 calc R U . . .
C5 C 0.0674(2) -0.0077(2) 0.5166(2) 0.0144(5) Uani 1 1 d . . . . .
H5A H 0.140891 0.033207 0.447389 0.017 Uiso 1 1 calc R U . . .
H5B H 0.102833 -0.091292 0.541814 0.017 Uiso 1 1 calc R U . . .
C6 C 0.6292(3) 0.2369(2) 0.4165(2) 0.0193(5) Uani 1 1 d . . . . .
H6A H 0.692598 0.268932 0.437350 0.023 Uiso 1 1 calc R U . . .
H6B H 0.645114 0.151230 0.449666 0.023 Uiso 1 1 calc R U . . .
C7 C 0.6723(3) 0.2718(2) 0.2844(2) 0.0201(5) Uani 1 1 d . . . . .
H7A H 0.612527 0.236570 0.263267 0.024 Uiso 1 1 calc R U . . .
H7B H 0.771552 0.239153 0.257144 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6597(3) 0.4025(2) 0.2202(2) 0.0202(5) Uani 1 1 d . . . . .
H8A H 0.698188 0.417770 0.135209 0.024 Uiso 1 1 calc R U . . .
H8B H 0.716801 0.438989 0.242529 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4409(3) 0.44026(19) 0.4081(2) 0.0134(4) Uani 1 1 d . . . . .
H9 H 0.340849 0.473752 0.435528 0.016 Uiso 1 1 calc R U . . .
C10 C 0.5324(3) 0.4984(2) 0.4380(2) 0.0141(4) Uani 1 1 d . . . . .
H10A H 0.628167 0.455043 0.430160 0.017 Uiso 1 1 calc R U . . .
H10B H 0.541934 0.578596 0.382322 0.017 Uiso 1 1 calc R U . . .
C11 C 0.1945(3) 0.3382(2) 0.1998(2) 0.0201(5) Uani 1 1 d . . . . .
H11A H 0.275315 0.384002 0.170075 0.024 Uiso 1 1 calc R U . . .
H11B H 0.230179 0.265050 0.182231 0.024 Uiso 1 1 calc R U . . .
C12 C 0.0842(3) 0.4064(2) 0.1371(2) 0.0243(6) Uani 1 1 d . . . . .
H12A H 0.124837 0.414519 0.053706 0.029 Uiso 1 1 calc R U . . .
H12B H 0.002113 0.361539 0.169374 0.029 Uiso 1 1 calc R U . . .
C13 C 0.0327(3) 0.5265(2) 0.1470(2) 0.0246(6) Uani 1 1 d . . . . .
H13A H -0.029243 0.568274 0.096073 0.030 Uiso 1 1 calc R U . . .
H13B H 0.115305 0.570142 0.117760 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0732(3) 0.4509(2) 0.3636(2) 0.0148(5) Uani 1 1 d . . . . .
H14 H 0.157654 0.495070 0.323317 0.018 Uiso 1 1 calc R U . . .
C15 C 0.0217(3) 0.4407(2) 0.4917(2) 0.0159(5) Uani 1 1 d . . . . .
H15A H 0.097933 0.398068 0.528138 0.019 Uiso 1 1 calc R U . . .
H15B H -0.060258 0.395022 0.531935 0.019 Uiso 1 1 calc R U . . .
C16 C 0.4381(3) 0.0636(2) 0.2673(2) 0.0226(5) Uani 1 1 d . . . . .
C17 C 0.4771(4) 0.0047(3) 0.1822(3) 0.0413(8) Uani 1 1 d . . . . .
H17A H 0.420980 0.042999 0.127210 0.062 Uiso 1 1 calc R U . . .
H17B H 0.458584 -0.076629 0.222420 0.062 Uiso 1 1 calc R U . . .
H17C H 0.577848 0.008263 0.139658 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 I1 2.658(4) . ?
Hg1 I2 2.637(3) . ?
Hg1 Br1 2.6106(4) . ?
Hg1 Br2 2.586(5) . ?
Hg1 Br3 2.635(7) . ?
Hg1 S4 2.7419(8) . ?
Cu1 S1 2.3580(8) . ?
Cu1 S3 2.2842(7) . ?
Cu1 S5 2.3072(7) . ?
Cu1 N1 2.011(2) . ?
S1 C1 1.820(2) . ?
S1 C4 1.826(2) . ?
S2 C3 1.814(3) . ?
S2 C4 1.807(2) . ?
S3 C6 1.820(3) . ?
S3 C9 1.827(2) . ?
S4 C8 1.810(3) . ?
S4 C9 1.821(2) . ?
S5 C11 1.819(3) . ?
S5 C14 1.828(2) . ?
S6 C13 1.816(3) . ?
S6 C14 1.808(2) . ?
N1 C16 1.135(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.529(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 1.0000 . ?
C4 C5 1.533(3) . ?
C5 C5 1.526(4) 2_556 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C9 C10 1.533(3) . ?
C10 C10 1.529(4) 2_666 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.520(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 1.0000 . ?
C14 C15 1.526(3) . ?
C15 C15 1.532(4) 2_566 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.459(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Hg1 S4 102.67(7) . . ?
I2 Hg1 I1 122.78(11) . . ?
I2 Hg1 S4 105.50(9) . . ?
Br1 Hg1 I1 110.20(7) . . ?
Br1 Hg1 I2 116.45(8) . . ?
Br1 Hg1 Br3 117.58(15) . . ?
Br1 Hg1 S4 93.565(18) . . ?
Br2 Hg1 Br1 114.65(9) . . ?
Br2 Hg1 Br3 118.41(18) . . ?
Br2 Hg1 S4 100.93(9) . . ?
Br3 Hg1 S4 105.99(17) . . ?
S3 Cu1 S1 101.36(3) . . ?
S3 Cu1 S5 126.37(3) . . ?
S5 Cu1 S1 108.40(3) . . ?
N1 Cu1 S1 102.33(7) . . ?
N1 Cu1 S3 116.25(7) . . ?
N1 Cu1 S5 99.81(7) . . ?
C1 S1 Cu1 107.59(9) . . ?
C1 S1 C4 98.40(11) . . ?
C4 S1 Cu1 106.69(8) . . ?
C4 S2 C3 99.23(11) . . ?
C6 S3 Cu1 106.85(8) . . ?
C6 S3 C9 100.48(11) . . ?
C9 S3 Cu1 110.13(8) . . ?
C8 S4 Hg1 111.67(9) . . ?
C8 S4 C9 100.09(12) . . ?
C9 S4 Hg1 105.51(7) . . ?
C11 S5 Cu1 107.96(9) . . ?
C11 S5 C14 99.73(12) . . ?
C14 S5 Cu1 112.89(8) . . ?
C14 S6 C13 98.95(12) . . ?
C16 N1 Cu1 165.9(2) . . ?
S1 C1 H1A 109.1 . . ?
S1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 S1 112.68(18) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.5(2) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
S2 C3 H3A 108.6 . . ?
S2 C3 H3B 108.6 . . ?
C2 C3 S2 114.47(18) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
S1 C4 H4 108.7 . . ?
S2 C4 S1 111.18(12) . . ?
S2 C4 H4 108.7 . . ?
C5 C4 S1 109.31(16) . . ?
C5 C4 S2 110.23(16) . . ?
C5 C4 H4 108.7 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C5 C5 C4 111.7(2) 2_556 . ?
C5 C5 H5A 109.3 2_556 . ?
C5 C5 H5B 109.3 2_556 . ?
H5A C5 H5B 107.9 . . ?
S3 C6 H6A 108.3 . . ?
S3 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 S3 115.89(17) . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C6 C7 C8 114.5(2) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
S4 C8 H8A 109.3 . . ?
S4 C8 H8B 109.3 . . ?
C7 C8 S4 111.61(17) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
S3 C9 H9 106.6 . . ?
S4 C9 S3 108.99(11) . . ?
S4 C9 H9 106.6 . . ?
C10 C9 S3 112.58(16) . . ?
C10 C9 S4 115.04(16) . . ?
C10 C9 H9 106.6 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C10 C10 C9 111.2(2) 2_666 . ?
C10 C10 H10A 109.4 2_666 . ?
C10 C10 H10B 109.4 2_666 . ?
H10A C10 H10B 108.0 . . ?
S5 C11 H11A 109.1 . . ?
S5 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 S5 112.42(18) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.0(2) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
S6 C13 H13A 108.7 . . ?
S6 C13 H13B 108.7 . . ?
C12 C13 S6 114.2(2) . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
S5 C14 H14 109.2 . . ?
S6 C14 S5 110.85(12) . . ?
S6 C14 H14 109.2 . . ?
C15 C14 S5 107.67(16) . . ?
C15 C14 S6 110.72(16) . . ?
C15 C14 H14 109.2 . . ?
C14 C15 C15 112.4(3) . 2_566 ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C15 C15 H15A 109.1 2_566 . ?
C15 C15 H15B 109.1 2_566 . ?
H15A C15 H15B 107.9 . . ?
N1 C16 C17 178.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg1 S4 C8 C7 175.90(14) . . . . ?
Hg1 S4 C9 S3 178.35(9) . . . . ?
Hg1 S4 C9 C10 -54.12(18) . . . . ?
Cu1 S1 C1 C2 172.75(17) . . . . ?
Cu1 S1 C4 S2 -175.61(9) . . . . ?
Cu1 S1 C4 C5 62.47(16) . . . . ?
Cu1 S3 C6 C7 59.07(19) . . . . ?
Cu1 S3 C9 S4 -51.81(13) . . . . ?
Cu1 S3 C9 C10 179.29(14) . . . . ?
Cu1 S5 C11 C12 -178.59(16) . . . . ?
Cu1 S5 C14 S6 177.64(9) . . . . ?
Cu1 S5 C14 C15 -61.11(17) . . . . ?
S1 C1 C2 C3 -65.9(3) . . . . ?
S1 C4 C5 C5 -161.3(2) . . . 2_556 ?
S2 C4 C5 C5 76.2(3) . . . 2_556 ?
S3 C6 C7 C8 60.6(3) . . . . ?
S3 C9 C10 C10 -71.0(3) . . . 2_666 ?
S4 C9 C10 C10 163.3(2) . . . 2_666 ?
S5 C11 C12 C13 64.9(3) . . . . ?
S5 C14 C15 C15 178.8(2) . . . 2_566 ?
S6 C14 C15 C15 -59.8(3) . . . 2_566 ?
C1 S1 C4 S2 -64.31(14) . . . . ?
C1 S1 C4 C5 173.77(17) . . . . ?
C1 C2 C3 S2 64.3(3) . . . . ?
C3 S2 C4 S1 62.55(14) . . . . ?
C3 S2 C4 C5 -176.07(16) . . . . ?
C4 S1 C1 C2 62.2(2) . . . . ?
C4 S2 C3 C2 -59.2(2) . . . . ?
C6 S3 C9 S4 60.63(14) . . . . ?
C6 S3 C9 C10 -68.27(18) . . . . ?
C6 C7 C8 S4 -64.4(2) . . . . ?
C8 S4 C9 S3 -65.63(14) . . . . ?
C8 S4 C9 C10 61.89(19) . . . . ?
C9 S3 C6 C7 -55.9(2) . . . . ?
C9 S4 C8 C7 64.61(19) . . . . ?
C11 S5 C14 S6 63.32(15) . . . . ?
C11 S5 C14 C15 -175.44(16) . . . . ?
C11 C12 C13 S6 -65.4(3) . . . . ?
C13 S6 C14 S5 -62.29(16) . . . . ?
C13 S6 C14 C15 178.28(17) . . . . ?
C14 S5 C11 C12 -60.5(2) . . . . ?
C14 S6 C13 C12 60.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_b2234_0m
_database_code_depnum_ccdc_archive 'CCDC 2105376'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H15 Cu Hg I3 N2 S2'
_chemical_formula_sum            'C9 H15 Cu Hg I3 N2 S2'
_chemical_formula_weight         860.18
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   8.3763(8)
_cell_length_b                   9.3131(8)
_cell_length_c                   14.2531(9)
_cell_angle_alpha                94.414(4)
_cell_angle_beta                 102.209(4)
_cell_angle_gamma                113.075(4)
_cell_volume                     983.86(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1251
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.351
_shelx_estimated_absorpt_T_min   0.110
_exptl_absorpt_coefficient_mu    13.780
_exptl_absorpt_correction_T_max  0.5008
_exptl_absorpt_correction_T_min  0.3870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0817 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.7728.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            170613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.601
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5621
_reflns_number_total             5724
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.502
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         5724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+0.8680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0529
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Hg1 Hg -0.02408(2) 0.49348(2) 0.85925(2) 0.02166(4) Uani 1 1 d . . . . .
I1 I 0.28534(2) 0.51489(2) 0.81554(2) 0.01794(4) Uani 1 1 d . . . . .
I2 I -0.34341(2) 0.39616(2) 0.72777(2) 0.02199(5) Uani 1 1 d . . . . .
I3 I -0.05308(2) 0.25039(2) 0.99111(2) 0.01817(4) Uani 1 1 d . . . . .
Cu1 Cu 0.31880(4) 0.75488(4) 0.71831(2) 0.01729(6) Uani 1 1 d . . . . .
S1 S 0.57311(8) 0.78126(7) 0.67046(4) 0.01347(10) Uani 1 1 d . . . . .
S2 S 0.85339(9) 1.02064(8) 0.59538(5) 0.01953(12) Uani 1 1 d . . . . .
N1 N 0.3730(3) 0.9439(3) 0.81487(18) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.0954(3) 0.6923(3) 0.61471(17) 0.0202(4) Uani 1 1 d . . . . .
C1 C 0.7470(3) 0.8564(3) 0.78536(18) 0.0161(4) Uani 1 1 d . . . . .
H1A H 0.735271 0.944831 0.822036 0.019 Uiso 1 1 calc R U . . .
H1B H 0.728581 0.771201 0.824871 0.019 Uiso 1 1 calc R U . . .
C2 C 0.9365(3) 0.9147(3) 0.7714(2) 0.0192(5) Uani 1 1 d . . . . .
H2A H 1.023694 0.942959 0.836098 0.023 Uiso 1 1 calc R U . . .
H2B H 0.946433 0.827030 0.732840 0.023 Uiso 1 1 calc R U . . .
C3 C 0.9872(4) 1.0577(3) 0.7203(2) 0.0217(5) Uani 1 1 d . . . . .
H3A H 1.115312 1.094597 0.720310 0.026 Uiso 1 1 calc R U . . .
H3B H 0.974988 1.144509 0.758408 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6329(3) 0.9609(3) 0.61775(17) 0.0145(4) Uani 1 1 d . . . . .
H4 H 0.633621 1.048054 0.663694 0.017 Uiso 1 1 calc R U . . .
C5 C 0.4890(4) 0.9263(3) 0.52263(18) 0.0175(4) Uani 1 1 d . . . . .
H5A H 0.494730 0.845730 0.475524 0.021 Uiso 1 1 calc R U . . .
H5B H 0.368873 0.881169 0.535453 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4003(4) 1.0514(3) 0.8713(2) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.4303(4) 1.1863(4) 0.9428(2) 0.0266(6) Uani 1 1 d . . . . .
H7A H 0.493288 1.285110 0.920550 0.040 Uiso 1 1 calc R U . . .
H7B H 0.503493 1.184053 1.005701 0.040 Uiso 1 1 calc R U . . .
H7C H 0.314368 1.180509 0.950226 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0376(4) 0.6564(3) 0.5572(2) 0.0204(5) Uani 1 1 d . . . . .
C9 C -0.2091(4) 0.6095(4) 0.4846(2) 0.0294(6) Uani 1 1 d . . . . .
H9A H -0.193186 0.592088 0.419186 0.044 Uiso 1 1 calc R U . . .
H9B H -0.250919 0.693727 0.489807 0.044 Uiso 1 1 calc R U . . .
H9C H -0.298153 0.511392 0.496228 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 I1 2.7280(3) . ?
Hg1 I2 2.6844(3) . ?
Hg1 I3 3.0222(3) . ?
Hg1 I3 2.8429(3) 2_567 ?
I1 Cu1 2.6729(4) . ?
Cu1 S1 2.3007(7) . ?
Cu1 N1 1.984(3) . ?
Cu1 N2 1.966(2) . ?
S1 C1 1.819(3) . ?
S1 C4 1.820(2) . ?
S2 C3 1.818(3) . ?
S2 C4 1.815(3) . ?
N1 C6 1.149(4) . ?
N2 C8 1.142(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 1.0000 . ?
C4 C5 1.527(3) . ?
C5 C5 1.525(5) 2_676 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.458(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.461(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Hg1 I3 110.012(7) . 2_567 ?
I1 Hg1 I3 97.896(7) . . ?
I2 Hg1 I1 124.575(9) . . ?
I2 Hg1 I3 114.807(8) . 2_567 ?
I2 Hg1 I3 108.012(8) . . ?
I3 Hg1 I3 95.807(9) 2_567 . ?
Cu1 I1 Hg1 95.257(10) . . ?
Hg1 I3 Hg1 84.192(8) 2_567 . ?
S1 Cu1 I1 99.420(19) . . ?
N1 Cu1 I1 107.18(7) . . ?
N1 Cu1 S1 109.73(8) . . ?
N2 Cu1 I1 108.34(7) . . ?
N2 Cu1 S1 117.13(7) . . ?
N2 Cu1 N1 113.64(10) . . ?
C1 S1 Cu1 102.58(9) . . ?
C1 S1 C4 99.30(11) . . ?
C4 S1 Cu1 104.63(8) . . ?
C4 S2 C3 98.95(12) . . ?
C6 N1 Cu1 178.3(2) . . ?
C8 N2 Cu1 177.4(2) . . ?
S1 C1 H1A 109.0 . . ?
S1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 S1 112.78(18) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.8(2) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
S2 C3 H3A 108.6 . . ?
S2 C3 H3B 108.6 . . ?
C2 C3 S2 114.63(19) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
S1 C4 H4 109.2 . . ?
S2 C4 S1 110.85(13) . . ?
S2 C4 H4 109.2 . . ?
C5 C4 S1 107.52(16) . . ?
C5 C4 S2 110.69(17) . . ?
C5 C4 H4 109.2 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C5 C5 C4 112.6(3) 2_676 . ?
C5 C5 H5A 109.1 2_676 . ?
C5 C5 H5B 109.1 2_676 . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C7 178.6(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 179.2(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 C2 -168.77(17) . . . . ?
Cu1 S1 C4 S2 169.84(10) . . . . ?
Cu1 S1 C4 C5 -69.06(17) . . . . ?
S1 C1 C2 C3 64.6(3) . . . . ?
S1 C4 C5 C5 173.0(3) . . . 2_676 ?
S2 C4 C5 C5 -65.8(3) . . . 2_676 ?
C1 S1 C4 S2 64.12(15) . . . . ?
C1 S1 C4 C5 -174.77(18) . . . . ?
C1 C2 C3 S2 -64.1(3) . . . . ?
C3 S2 C4 S1 -62.61(15) . . . . ?
C3 S2 C4 C5 178.17(17) . . . . ?
C4 S1 C1 C2 -61.4(2) . . . . ?
C4 S2 C3 C2 59.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_c0176_0m
_database_code_depnum_ccdc_archive 'CCDC 2152142'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H38 Cu2 Hg2 I6 N4 S4'
_chemical_formula_sum            'C22 H38 Cu2 Hg2 I6 N4 S4'
_chemical_formula_weight         1776.46
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   9.8483(8)
_cell_length_b                   14.9259(16)
_cell_length_c                   15.2501(13)
_cell_angle_alpha                108.914(3)
_cell_angle_beta                 95.043(5)
_cell_angle_gamma                94.515(3)
_cell_volume                     2098.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.261
_shelx_estimated_absorpt_T_min   0.183
_exptl_absorpt_coefficient_mu    12.924
_exptl_absorpt_correction_T_max  0.5699
_exptl_absorpt_correction_T_min  0.2777
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1319 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.4873.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.142
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            732333
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14710
_reflns_number_total             15174
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         15174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0153
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+1.6135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I4A) = Uanis(I4B)
3. Others
 Sof(C9B)=Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(C11B)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=1-FVAR(1)
 Sof(C9A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=FVAR(1)
 Sof(Hg1B)=Sof(Hg2B)=Sof(I2B)=Sof(I3B)=Sof(I4B)=Sof(I5B)=Sof(I6B)=1-FVAR(2)
 Sof(Hg1A)=Sof(Hg2A)=Sof(I2A)=Sof(I3A)=Sof(I4A)=Sof(I5A)=Sof(I6A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C10B(H10A,
 H10B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C18(H18A,H18B), C21(H21A,H21B), C10A(H10C,H10D)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11B(H11A,H11B,H11C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C11A(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Hg1A Hg 0.80717(16) 0.78310(10) 0.64587(9) 0.01963(10) Uani 0.697(4) 1 d . . P
A 1
Hg1B Hg 0.8017(4) 0.7893(2) 0.6367(2) 0.0190(2) Uani 0.303(4) 1 d . . P A 2
Hg2B Hg 0.6718(4) 0.7051(3) 0.3641(2) 0.0206(3) Uani 0.303(4) 1 d . . P A 2
I1 I 0.99948(2) 0.93986(2) 0.69974(2) 0.01987(2) Uani 1 1 d . . . . .
I2B I 0.6686(4) 0.7294(3) 0.7707(3) 0.0209(4) Uani 0.303(4) 1 d . . P A 2
I3B I 0.8798(3) 0.6415(2) 0.4900(2) 0.0242(6) Uani 0.303(4) 1 d . . P A 2
I4B I 0.5915(3) 0.8354(2) 0.5181(2) 0.01549(9) Uani 0.303(4) 1 d . . P A 2
I5B I 0.48500(14) 0.55026(8) 0.29063(12) 0.01650(16) Uani 0.303(4) 1 d . . P A
2
I6B I 0.8137(2) 0.77182(14) 0.25014(14) 0.0238(2) Uani 0.303(4) 1 d . . P A 2
Cu1 Cu 1.21308(2) 0.87986(2) 0.78072(2) 0.01843(4) Uani 1 1 d . . . . .
Cu2 Cu 0.28022(2) 0.62267(2) 0.21641(2) 0.01873(4) Uani 1 1 d . . . . .
S1 S 1.36680(4) 1.01439(3) 0.82667(3) 0.01321(6) Uani 1 1 d . . . . .
S2 S 1.66705(4) 1.07595(3) 0.88634(3) 0.01889(7) Uani 1 1 d . . . . .
S3 S 0.12807(4) 0.48752(3) 0.17298(3) 0.01356(6) Uani 1 1 d . . . . .
S4 S -0.17076(4) 0.42272(3) 0.11110(3) 0.01876(7) Uani 1 1 d . . . . .
N1 N 1.13704(17) 0.83945(12) 0.87806(11) 0.0227(3) Uani 1 1 d . . . . .
N2 N 1.2743(2) 0.77404(13) 0.68169(15) 0.0318(4) Uani 1 1 d . . . . .
N3 N 0.22640(18) 0.72248(12) 0.32333(12) 0.0239(3) Uani 1 1 d . . . . .
N4 N 0.35323(17) 0.66537(12) 0.11963(12) 0.0232(3) Uani 1 1 d . . . . .
C1 C 1.52882(16) 0.98179(11) 0.86895(11) 0.0141(2) Uani 1 1 d . . . . .
H1 H 1.550830 0.923252 0.820205 0.017 Uiso 1 1 calc R U . . .
C2 C 1.41133(17) 1.01955(12) 0.71525(11) 0.0167(3) Uani 1 1 d . . . . .
H2A H 1.434904 0.956268 0.677832 0.020 Uiso 1 1 calc R U . . .
H2B H 1.330110 1.033483 0.680930 0.020 Uiso 1 1 calc R U . . .
C3 C 1.53106(19) 1.09440(13) 0.72423(12) 0.0207(3) Uani 1 1 d . . . . .
H3A H 1.508767 1.157354 0.763443 0.025 Uiso 1 1 calc R U . . .
H3B H 1.542506 1.097903 0.661538 0.025 Uiso 1 1 calc R U . . .
C4 C 1.66632(18) 1.07428(15) 0.76678(13) 0.0225(3) Uani 1 1 d . . . . .
H4A H 1.740118 1.122354 0.764768 0.027 Uiso 1 1 calc R U . . .
H4B H 1.687832 1.010982 0.727837 0.027 Uiso 1 1 calc R U . . .
C5 C 1.51605(17) 0.95858(11) 0.95851(11) 0.0153(3) Uani 1 1 d . . . . .
H5A H 1.603109 0.936644 0.976663 0.018 Uiso 1 1 calc R U . . .
H5B H 1.442717 0.905028 0.945270 0.018 Uiso 1 1 calc R U . . .
C6 C 1.07752(18) 0.81874(13) 0.93092(13) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.9960(2) 0.79615(15) 0.99800(14) 0.0239(3) Uani 1 1 d . . . . .
H7A H 1.057989 0.789645 1.049791 0.029 Uiso 1 1 calc R U . . .
H7B H 0.938569 0.734449 0.967056 0.029 Uiso 1 1 calc R U . . .
C8 C 0.9045(3) 0.87330(19) 1.03703(16) 0.0370(5) Uani 1 1 d . . . . .
H8A H 0.842667 0.879497 0.985854 0.055 Uiso 1 1 calc R U . . .
H8B H 0.961397 0.934080 1.069097 0.055 Uiso 1 1 calc R U . . .
H8C H 0.850348 0.856113 1.081315 0.055 Uiso 1 1 calc R U . . .
C9B C 1.2780(4) 0.7097(3) 0.6072(3) 0.0193(8) Uani 0.493(5) 1 d . . P B 2
C10B C 1.2932(4) 0.6290(3) 0.5245(3) 0.0209(7) Uani 0.493(5) 1 d . . P B 2
H10A H 1.307912 0.652692 0.472144 0.025 Uiso 0.493(5) 1 calc R U P B 2
H10B H 1.207091 0.584979 0.506529 0.025 Uiso 0.493(5) 1 calc R U P B 2
C11B C 1.4125(4) 0.5741(3) 0.5402(3) 0.0240(8) Uani 0.493(5) 1 d . . P B 2
H11A H 1.411383 0.516718 0.485649 0.036 Uiso 0.493(5) 1 calc R U P B 2
H11B H 1.403299 0.555755 0.595738 0.036 Uiso 0.493(5) 1 calc R U P B 2
H11C H 1.499398 0.614613 0.549245 0.036 Uiso 0.493(5) 1 calc R U P B 2
C12 C -0.03457(16) 0.51830(11) 0.12979(11) 0.0143(2) Uani 1 1 d . . . . .
H12 H -0.058335 0.576608 0.177984 0.017 Uiso 1 1 calc R U . . .
C13 C 0.08327(18) 0.48105(12) 0.28380(11) 0.0176(3) Uani 1 1 d . . . . .
H13A H 0.164734 0.467670 0.318339 0.021 Uiso 1 1 calc R U . . .
H13B H 0.058128 0.543782 0.321372 0.021 Uiso 1 1 calc R U . . .
C14 C -0.03518(19) 0.40479(13) 0.27344(12) 0.0198(3) Uani 1 1 d . . . . .
H14A H -0.011180 0.342405 0.234118 0.024 Uiso 1 1 calc R U . . .
H14B H -0.047204 0.400534 0.335799 0.024 Uiso 1 1 calc R U . . .
C15 C -0.17038(18) 0.42371(14) 0.23030(12) 0.0212(3) Uani 1 1 d . . . . .
H15A H -0.193329 0.486573 0.269253 0.025 Uiso 1 1 calc R U . . .
H15B H -0.243438 0.374892 0.231785 0.025 Uiso 1 1 calc R U . . .
C16 C -0.01981(17) 0.54094(12) 0.04020(11) 0.0158(3) Uani 1 1 d . . . . .
H16A H 0.050645 0.596370 0.054355 0.019 Uiso 1 1 calc R U . . .
H16B H -0.107905 0.559772 0.019412 0.019 Uiso 1 1 calc R U . . .
C17 C 0.1898(2) 0.77602(14) 0.38675(14) 0.0275(4) Uani 1 1 d . . . . .
C18 C 0.1455(3) 0.84547(16) 0.46777(16) 0.0406(6) Uani 1 1 d . . . . .
H18A H 0.177324 0.831178 0.524690 0.049 Uiso 1 1 calc R U . . .
H18B H 0.043971 0.839736 0.461171 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2005(2) 0.94643(14) 0.47884(14) 0.0267(4) Uani 1 1 d . . . . .
H19A H 0.171786 0.960179 0.421793 0.040 Uiso 1 1 calc R U . . .
H19B H 0.300873 0.953697 0.490050 0.040 Uiso 1 1 calc R U . . .
H19C H 0.164359 0.990895 0.531862 0.040 Uiso 1 1 calc R U . . .
C20 C 0.41951(19) 0.68295(14) 0.06827(14) 0.0227(3) Uani 1 1 d . . . . .
C21 C 0.5119(2) 0.70103(16) 0.00464(17) 0.0287(4) Uani 1 1 d . . . . .
H21A H 0.554796 0.767930 0.030284 0.034 Uiso 1 1 calc R U . . .
H21B H 0.458600 0.692082 -0.056329 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6226(3) 0.6349(2) -0.00958(18) 0.0410(6) Uani 1 1 d . . . . .
H22A H 0.681135 0.647362 -0.054081 0.061 Uiso 1 1 calc R U . . .
H22B H 0.580291 0.568650 -0.034099 0.061 Uiso 1 1 calc R U . . .
H22C H 0.678334 0.645927 0.050222 0.061 Uiso 1 1 calc R U . . .
Hg2A Hg 0.68931(16) 0.70355(11) 0.36300(10) 0.02056(12) Uani 0.697(4) 1 d . . P
A 1
I2A I 0.69016(18) 0.73404(14) 0.77437(13) 0.02058(17) Uani 0.697(4) 1 d . . P A
1
I3A I 0.87889(11) 0.63741(9) 0.48849(8) 0.01623(18) Uani 0.697(4) 1 d . . P A 1
I4A I 0.57978(14) 0.82663(9) 0.51997(10) 0.01549(9) Uani 0.697(4) 1 d . . P A 1
I5A I 0.50395(8) 0.54800(3) 0.26771(9) 0.02263(13) Uani 0.697(4) 1 d . . P A 1
I6A I 0.84670(12) 0.78383(5) 0.26692(7) 0.02476(10) Uani 0.697(4) 1 d . . P A 1
C9A C 1.3306(4) 0.7108(2) 0.6451(3) 0.0184(7) Uani 0.507(5) 1 d . . P B 1
C10A C 1.3820(4) 0.6257(2) 0.5853(2) 0.0203(8) Uani 0.507(5) 1 d . . P B 1
H10C H 1.371394 0.574327 0.612929 0.024 Uiso 0.507(5) 1 calc R U P B 1
H10D H 1.481063 0.640075 0.582454 0.024 Uiso 0.507(5) 1 calc R U P B 1
C11A C 1.3069(4) 0.5911(3) 0.4873(3) 0.0229(8) Uani 0.507(5) 1 d . . P B 1
H11D H 1.335695 0.529575 0.451965 0.034 Uiso 0.507(5) 1 calc R U P B 1
H11E H 1.328655 0.637642 0.456238 0.034 Uiso 0.507(5) 1 calc R U P B 1
H11F H 1.207835 0.583657 0.490193 0.034 Uiso 0.507(5) 1 calc R U P B 1


_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
Hg1A I1 2.7421(14) . ?
Hg1A I2A 2.627(3) . ?
Hg1A I3A 2.8538(19) . ?
Hg1A I4A 3.067(2) . ?
Hg1B I1 2.711(3) . ?
Hg1B I2B 2.858(6) . ?
Hg1B I3B 2.799(5) . ?
Hg1B I4B 2.898(5) . ?
Hg2B I3B 3.095(5) . ?
Hg2B I4B 2.744(5) . ?
Hg2B I5B 2.696(4) . ?
Hg2B I6B 2.701(4) . ?
I1 Cu1 2.7035(3) . ?
I5B Cu2 2.6928(11) . ?
Cu1 S1 2.2885(5) . ?
Cu1 N1 1.9578(17) . ?
Cu1 N2 1.9756(18) . ?
Cu2 S3 2.2883(5) . ?
Cu2 N3 1.9648(17) . ?
Cu2 N4 1.9560(17) . ?
Cu2 I5A 2.7125(6) . ?
S1 C1 1.8285(16) . ?
S1 C2 1.8154(16) . ?
S2 C1 1.8144(17) . ?
S2 C4 1.8148(18) . ?
S3 C12 1.8268(16) . ?
S3 C13 1.8139(17) . ?
S4 C12 1.8120(17) . ?
S4 C15 1.8128(18) . ?
N1 C6 1.142(2) . ?
N2 C9B 1.233(4) . ?
N2 C9A 1.142(4) . ?
N3 C17 1.144(3) . ?
N4 C20 1.142(3) . ?
C1 H1 1.0000 . ?
C1 C5 1.527(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C5 1.532(3) 2_877 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.459(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9B C10B 1.463(6) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C10B C11B 1.530(5) . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C16 1.526(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.520(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C16 1.529(3) 2_565 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.459(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.511(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.459(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.511(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Hg2A I3A 3.0017(19) . ?
Hg2A I4A 2.861(2) . ?
Hg2A I5A 2.7411(16) . ?
Hg2A I6A 2.6890(16) . ?
C9A C10A 1.461(5) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.514(5) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Hg1A I3A 110.81(6) . . ?
I1 Hg1A I4A 105.29(4) . . ?
I2A Hg1A I1 119.06(6) . . ?
I2A Hg1A I3A 119.01(7) . . ?
I2A Hg1A I4A 107.37(7) . . ?
I3A Hg1A I4A 90.05(5) . . ?
I1 Hg1B I2B 118.34(13) . . ?
I1 Hg1B I3B 111.44(14) . . ?
I1 Hg1B I4B 107.62(11) . . ?
I2B Hg1B I4B 107.48(16) . . ?
I3B Hg1B I2B 114.87(14) . . ?
I3B Hg1B I4B 93.85(12) . . ?
I4B Hg2B I3B 90.73(14) . . ?
I5B Hg2B I3B 103.06(13) . . ?
I5B Hg2B I4B 111.94(13) . . ?
I5B Hg2B I6B 119.71(13) . . ?
I6B Hg2B I3B 107.80(12) . . ?
I6B Hg2B I4B 117.95(15) . . ?
Cu1 I1 Hg1A 102.42(3) . . ?
Cu1 I1 Hg1B 106.07(6) . . ?
Hg1B I3B Hg2B 85.06(12) . . ?
Hg2B I4B Hg1B 89.95(14) . . ?
Cu2 I5B Hg2B 101.39(9) . . ?
S1 Cu1 I1 100.539(15) . . ?
N1 Cu1 I1 104.49(5) . . ?
N1 Cu1 S1 117.88(5) . . ?
N1 Cu1 N2 113.12(7) . . ?
N2 Cu1 I1 106.64(7) . . ?
N2 Cu1 S1 112.34(6) . . ?
S3 Cu2 I5B 95.81(3) . . ?
S3 Cu2 I5A 97.865(19) . . ?
N3 Cu2 I5B 104.52(6) . . ?
N3 Cu2 S3 111.25(5) . . ?
N3 Cu2 I5A 111.18(6) . . ?
N4 Cu2 I5B 106.66(7) . . ?
N4 Cu2 S3 119.11(5) . . ?
N4 Cu2 N3 116.11(7) . . ?
N4 Cu2 I5A 98.53(6) . . ?
C1 S1 Cu1 106.70(5) . . ?
C2 S1 Cu1 101.62(6) . . ?
C2 S1 C1 98.61(7) . . ?
C1 S2 C4 99.20(8) . . ?
C12 S3 Cu2 106.64(5) . . ?
C13 S3 Cu2 103.04(6) . . ?
C13 S3 C12 98.80(8) . . ?
C12 S4 C15 99.01(8) . . ?
C6 N1 Cu1 171.48(17) . . ?
C9B N2 Cu1 162.2(3) . . ?
C9A N2 Cu1 161.2(3) . . ?
C17 N3 Cu2 175.50(17) . . ?
C20 N4 Cu2 165.88(17) . . ?
S1 C1 H1 108.1 . . ?
S2 C1 S1 110.63(8) . . ?
S2 C1 H1 108.1 . . ?
C5 C1 S1 110.78(11) . . ?
C5 C1 S2 111.11(11) . . ?
C5 C1 H1 108.1 . . ?
S1 C2 H2A 108.8 . . ?
S1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 S1 113.60(11) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.61(15) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
S2 C4 H4A 108.7 . . ?
S2 C4 H4B 108.7 . . ?
C3 C4 S2 114.36(13) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C1 C5 C5 115.03(16) . 2_877 ?
C1 C5 H5A 108.5 . . ?
C1 C5 H5B 108.5 . . ?
C5 C5 H5A 108.5 2_877 . ?
C5 C5 H5B 108.5 2_877 . ?
H5A C5 H5B 107.5 . . ?
N1 C6 C7 176.7(2) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.13(18) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9B C10B 173.7(4) . . ?
C9B C10B H10A 109.0 . . ?
C9B C10B H10B 109.0 . . ?
C9B C10B C11B 112.8(4) . . ?
H10A C10B H10B 107.8 . . ?
C11B C10B H10A 109.0 . . ?
C11B C10B H10B 109.0 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
S3 C12 H12 108.4 . . ?
S4 C12 S3 110.69(8) . . ?
S4 C12 H12 108.4 . . ?
C16 C12 S3 109.95(11) . . ?
C16 C12 S4 111.06(11) . . ?
C16 C12 H12 108.4 . . ?
S3 C13 H13A 108.9 . . ?
S3 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 S3 113.34(11) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.61(15) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
S4 C15 H15A 108.6 . . ?
S4 C15 H15B 108.6 . . ?
C14 C15 S4 114.57(12) . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C12 C16 C16 114.80(17) . 2_565 ?
C12 C16 H16A 108.6 . . ?
C12 C16 H16B 108.6 . . ?
C16 C16 H16A 108.6 2_565 . ?
C16 C16 H16B 108.6 2_565 . ?
H16A C16 H16B 107.5 . . ?
N3 C17 C18 178.9(2) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C19 112.11(18) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 175.6(2) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.36(19) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
I4A Hg2A I3A 91.23(6) . . ?
I5A Hg2A I3A 105.34(6) . . ?
I5A Hg2A I4A 110.88(5) . . ?
I6A Hg2A I3A 107.16(5) . . ?
I6A Hg2A I4A 118.10(6) . . ?
I6A Hg2A I5A 119.26(5) . . ?
Hg1A I3A Hg2A 89.31(5) . . ?
Hg2A I4A Hg1A 87.91(6) . . ?
Cu2 I5A Hg2A 104.47(4) . . ?
N2 C9A C10A 169.8(4) . . ?
C9A C10A H10C 109.2 . . ?
C9A C10A H10D 109.2 . . ?
C9A C10A C11A 112.1(3) . . ?
H10C C10A H10D 107.9 . . ?
C11A C10A H10C 109.2 . . ?
C11A C10A H10D 109.2 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 S2 169.05(6) . . . . ?
Cu1 S1 C1 C5 -67.28(11) . . . . ?
Cu1 S1 C2 C3 -170.76(11) . . . . ?
Cu1 N2 C9A C10A 156.4(16) . . . . ?
Cu2 S3 C12 S4 -170.65(6) . . . . ?
Cu2 S3 C12 C16 66.27(11) . . . . ?
Cu2 S3 C13 C14 170.92(11) . . . . ?
S1 C1 C5 C5 -62.5(2) . . . 2_877 ?
S1 C2 C3 C4 64.77(18) . . . . ?
S2 C1 C5 C5 60.9(2) . . . 2_877 ?
S3 C12 C16 C16 60.5(2) . . . 2_565 ?
S3 C13 C14 C15 -64.67(18) . . . . ?
S4 C12 C16 C16 -62.4(2) . . . 2_565 ?
N2 C9A C10A C11A 14(2) . . . . ?
C1 S1 C2 C3 -61.62(14) . . . . ?
C1 S2 C4 C3 59.77(15) . . . . ?
C2 S1 C1 S2 64.09(9) . . . . ?
C2 S1 C1 C5 -172.24(11) . . . . ?
C2 C3 C4 S2 -63.66(19) . . . . ?
C4 S2 C1 S1 -63.14(10) . . . . ?
C4 S2 C1 C5 173.38(12) . . . . ?
C12 S3 C13 C14 61.44(14) . . . . ?
C12 S4 C15 C14 -59.90(15) . . . . ?
C13 S3 C12 S4 -64.12(9) . . . . ?
C13 S3 C12 C16 172.81(11) . . . . ?
C13 C14 C15 S4 63.94(18) . . . . ?
C15 S4 C12 S3 62.99(10) . . . . ?
C15 S4 C12 C16 -174.57(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
