# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1m
_database_code_depnum_ccdc_archive 'CCDC 2264490'
loop_
_audit_author_name
_audit_author_address
'Ana Lago'
;Universidad de la Laguna 
Spain
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2022-12-19
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H5 Br2 Cu N4 S'
_chemical_formula_sum            'C3 H5 Br2 Cu N4 S'
_chemical_formula_weight         352.53
_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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   14.182(2)
_cell_length_b                   6.9954(10)
_cell_length_c                   9.3508(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.712(4)
_cell_angle_gamma                90
_cell_volume                     861.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4893
_cell_measurement_temperature    299.6
_cell_measurement_theta_max      71.24
_cell_measurement_theta_min      5.09
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.400
_exptl_absorpt_coefficient_mu    16.246
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.4461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1624 before and 0.0788 after correction. 
The Ratio of minimum to maximum transmission is 0.5920. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.873
_diffrn_reflns_theta_min         5.091
_diffrn_ambient_temperature      299.6
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec QuazarTM MX multilayer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_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                911
_reflns_number_total             923
_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       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.098
_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)+(0.0322P)²+1.6426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Others 
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) C1(0.5) H1A(0.5) H1B(0.5) 
3.a Secondary CH2 refined with riding coordinates: 
 C1(H1A,H1B) 
3.b Idealised Me refined as rotating group: 
 C12(H12A,H12B,H12C) 
;
_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 0.87550(2) 0.74984(3) 0.04606(3) 0.03534(15) Uani 1 1 d . . . . .
Cu1 Cu 0.75354(3) 0.500000 0.03696(6) 0.02888(17) Uani 1 2 d S T P . .
S1 S 0.66570(7) 0.500000 0.60564(11) 0.0432(3) Uani 1 2 d S T P . .
N1 N 0.8294(2) 0.500000 0.5253(3) 0.0310(6) Uani 1 2 d S T P . .
N3 N 0.7702(2) 0.500000 0.2828(3) 0.0352(7) Uani 1 2 d S T P . .
N4 N 0.6886(2) 0.500000 0.3252(4) 0.0370(7) Uani 1 2 d S T P . .
N2 N 0.8546(2) 0.500000 0.3995(4) 0.0352(7) Uani 1 2 d S T P . .
C11 C 0.7278(3) 0.500000 0.4775(4) 0.0313(7) Uani 1 2 d S T P . .
C12 C 0.9053(3) 0.500000 0.6811(4) 0.0463(10) Uani 1 2 d S T P . .
H12A H 0.970904 0.473707 0.677613 0.070 Uiso 0.5 1 calc R U P A -1
H12B H 0.888807 0.403434 0.740920 0.070 Uiso 0.5 1 calc R U P A -1
H12C H 0.906377 0.622859 0.727372 0.070 Uiso 0.5 1 calc R U P A -1
C1 C 0.5357(4) 0.4530(10) 0.4719(7) 0.055(3) Uani 0.5 1 d . . P . .
H1A H 0.526794 0.501338 0.370424 0.067 Uiso 1 2 calc R U P . .
H1B H 0.523119 0.316438 0.463783 0.067 Uiso 0.5 1 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
Br1 Cu1 2.4381(5) . ?
Br1 Cu1 2.4420(5) 7_665 ?
Cu1 N3 2.223(3) . ?
S1 C11 1.730(4) . ?
S1 C1 1.834(5) . ?
S1 C1 1.834(5) 6_565 ?
N1 N2 1.350(4) . ?
N1 C11 1.342(4) . ?
N1 C12 1.456(4) . ?
N3 N4 1.355(4) . ?
N3 N2 1.287(4) . ?
N4 C11 1.323(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C1 C1 1.459(11) 5_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu1 93.671(15) . 7_665 ?
Br1 Cu1 Br1 164.44(2) 6_565 7_665 ?
Br1 Cu1 Br1 86.330(15) 6_565 4_645 ?
Br1 Cu1 Br1 91.58(2) . 6_565 ?
Br1 Cu1 Br1 91.55(2) 4_645 7_665 ?
Br1 Cu1 Br1 164.44(2) . 4_645 ?
Br1 Cu1 Br1 86.329(15) . 7_665 ?
N3 Cu1 Br1 96.27(6) . 7_665 ?
N3 Cu1 Br1 99.29(6) . . ?
N3 Cu1 Br1 96.27(6) . 4_645 ?
N3 Cu1 Br1 99.29(6) . 6_565 ?
C11 S1 C1 99.7(2) . . ?
C11 S1 C1 99.7(2) . 6_565 ?
C1 S1 C1 20.6(4) . 6_565 ?
N2 N1 C12 122.4(3) . . ?
C11 N1 N2 107.9(3) . . ?
C11 N1 C12 129.7(3) . . ?
N4 N3 Cu1 121.8(2) . . ?
N2 N3 Cu1 125.9(2) . . ?
N2 N3 N4 112.3(3) . . ?
C11 N4 N3 104.5(3) . . ?
N3 N2 N1 106.0(3) . . ?
N1 C11 S1 121.9(3) . . ?
N4 C11 S1 128.8(3) . . ?
N4 C11 N1 109.3(3) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C1 H1A 109.8 . . ?
S1 C1 H1B 109.8 . . ?
C1 C1 S1 109.3(6) 5_666 . ?
C1 C1 H1A 109.8 5_666 . ?
C1 C1 H1B 109.8 5_666 . ?
H1A C1 H1B 108.3 . . ?

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
C12 H12A Br1 0.96 3.11 3.655(3) 117.2 5_766 yes
C12 H12B Br1 0.96 3.12 3.994(4) 152.4 6_566 yes
C1 H1A N4 0.97 2.48 2.982(7) 111.8 . 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
Cu1 N3 N4 C11 180.000(1) . . . . ?
Cu1 N3 N2 N1 180.000(1) . . . . ?
N3 N4 C11 S1 180.000(0) . . . . ?
N3 N4 C11 N1 0.000(1) . . . . ?
N4 N3 N2 N1 0.000(1) . . . . ?
N2 N1 C11 S1 180.000(0) . . . . ?
N2 N1 C11 N4 0.000(1) . . . . ?
N2 N3 N4 C11 0.000(1) . . . . ?
C11 S1 C1 C1 -148.5(7) . . . 5_666 ?
C11 N1 N2 N3 0.000(1) . . . . ?
C12 N1 N2 N3 180.000(1) . . . . ?
C12 N1 C11 S1 0.000(1) . . . . ?
C12 N1 C11 N4 180.000(1) . . . . ?
C1 S1 C11 N1 -169.5(2) . . . . ?
C1 S1 C11 N1 169.5(2) 6_565 . . . ?
C1 S1 C11 N4 -10.5(2) 6_565 . . . ?
C1 S1 C11 N4 10.5(2) . . . . ?
C1 S1 C1 C1 -56.7(7) 6_565 . . 5_666 ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2264492'
loop_
_audit_author_name
_audit_author_address
'Ana Lago'
;Universidad de la Laguna 
Spain
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2021-12-20
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H20 Br4 Cu3 N16 S4'
_chemical_formula_sum            'C12 H20 Br4 Cu3 N16 S4'
_chemical_formula_weight         1026.94
_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      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                   9.0902(7)
_cell_length_b                   10.2268(7)
_cell_length_c                   15.9673(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.710(2)
_cell_angle_gamma                90
_cell_volume                     1467.26(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.377
_exptl_absorpt_coefficient_mu    7.924
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5666
_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 0.0592 after correction. 
The Ratio of minimum to maximum transmission is 0.7598. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19153
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_min         2.373
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                3153
_reflns_number_total             3662
_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       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.043
_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)+(0.0186P)²+2.4672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0575
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C1(H1A,H1B), C2(H2A,H2B) 
2.b Idealised Me refined as rotating group: 
 C22(H22A,H22B,H22C), C12(H12A,H12B,H12C) 
;
_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
Cu2 Cu 0.500000 1.000000 0.500000 0.01469(11) Uani 1 2 d S . P . .
Cu1 Cu 0.52618(4) 0.72934(3) 0.40105(2) 0.01539(9) Uani 1 1 d . . . . .
S1 S 0.09046(8) 0.59470(7) 0.36711(5) 0.01688(16) Uani 1 1 d . . . . .
S2 S 0.45401(10) 0.47023(8) 0.22949(4) 0.02324(18) Uani 1 1 d . . . . .
N4 N 0.3129(3) 0.7772(2) 0.42328(14) 0.0131(5) Uani 1 1 d . . . . .
N3 N 0.3130(3) 0.8898(2) 0.46894(15) 0.0132(5) Uani 1 1 d . . . . .
N8 N 0.6135(3) 0.5595(2) 0.38149(14) 0.0144(5) Uani 1 1 d . . . . .
N7 N 0.7282(3) 0.5124(2) 0.43766(15) 0.0169(5) Uani 1 1 d . . . . .
N5 N 0.6822(3) 0.3706(2) 0.33991(14) 0.0143(5) Uani 1 1 d . . . . .
N1 N 0.0981(3) 0.8111(2) 0.46168(15) 0.0141(5) Uani 1 1 d . . . . .
N2 N 0.1854(3) 0.9105(2) 0.49267(16) 0.0159(5) Uani 1 1 d . . . . .
N6 N 0.7711(3) 0.4000(2) 0.41278(15) 0.0182(5) Uani 1 1 d . . . . .
C1 C 0.2484(3) 0.5060(3) 0.33867(17) 0.0166(6) Uani 1 1 d . . . . .
H1A H 0.329107 0.504384 0.387828 0.020 Uiso 1 1 calc R U . . .
H1B H 0.218625 0.414503 0.324688 0.020 Uiso 1 1 calc R U . . .
C2 C 0.3062(4) 0.5674(3) 0.26374(18) 0.0180(6) Uani 1 1 d . . . . .
H2A H 0.344332 0.656101 0.279462 0.022 Uiso 1 1 calc R U . . .
H2B H 0.223260 0.576226 0.216140 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1760(3) 0.7300(3) 0.41868(17) 0.0134(6) Uani 1 1 d . . . . .
C22 C 0.6923(4) 0.2456(3) 0.2979(2) 0.0216(7) Uani 1 1 d . . . . .
H22A H 0.768132 0.191339 0.331639 0.032 Uiso 1 1 calc R U . . .
H22B H 0.719705 0.260023 0.241631 0.032 Uiso 1 1 calc R U . . .
H22C H 0.595799 0.201080 0.292253 0.032 Uiso 1 1 calc R U . . .
C12 C -0.0535(3) 0.7967(3) 0.4808(2) 0.0217(7) Uani 1 1 d . . . . .
H12A H -0.062897 0.844221 0.533021 0.033 Uiso 1 1 calc R U . . .
H12B H -0.074932 0.703847 0.488211 0.033 Uiso 1 1 calc R U . . .
H12C H -0.124306 0.832344 0.433955 0.033 Uiso 1 1 calc R U . . .
Br1 Br 0.62036(3) 0.80152(3) 0.55845(2) 0.01171(7) Uani 1 1 d . . . . .
Br2 Br 0.57643(3) 0.92323(3) 0.32466(2) 0.01689(8) Uani 1 1 d . . . . .
C21 C 0.5854(3) 0.4691(3) 0.32066(17) 0.0151(6) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 N3 2.037(2) . ?
Cu2 N3 2.037(2) 3_676 ?
Cu2 Br1 2.4247(3) 3_676 ?
Cu2 Br1 2.4247(3) . ?
Cu2 Br2 3.0865(3) . ?
Cu1 N4 2.081(3) . ?
Cu1 N8 1.955(2) . ?
Cu1 Br1 2.6349(4) . ?
Cu1 Br2 2.4077(5) . ?
S1 C1 1.813(3) . ?
S1 C11 1.733(3) . ?
S2 C2 1.821(3) . ?
S2 C21 1.737(3) . ?
N4 N3 1.363(3) . ?
N4 C11 1.327(4) . ?
N3 N2 1.291(4) . ?
N8 N7 1.356(3) . ?
N8 C21 1.337(4) . ?
N7 N6 1.296(3) . ?
N5 N6 1.346(3) . ?
N5 C22 1.453(4) . ?
N5 C21 1.343(4) . ?
N1 N2 1.338(3) . ?
N1 C11 1.345(4) . ?
N1 C12 1.463(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N3 Cu2 N3 180.0 . 3_676 ?
N3 Cu2 Br1 86.67(7) . . ?
N3 Cu2 Br1 93.34(7) 3_676 . ?
N3 Cu2 Br1 93.33(7) . 3_676 ?
N3 Cu2 Br1 86.66(7) 3_676 3_676 ?
N3 Cu2 Br2 86.14(7) . . ?
N3 Cu2 Br2 93.86(7) 3_676 . ?
Br1 Cu2 Br1 179.999(12) 3_676 . ?
Br1 Cu2 Br2 89.184(9) . . ?
Br1 Cu2 Br2 90.816(9) 3_676 . ?
N4 Cu1 Br1 87.02(6) . . ?
N4 Cu1 Br2 98.39(7) . . ?
N8 Cu1 N4 130.34(10) . . ?
N8 Cu1 Br1 108.68(7) . . ?
N8 Cu1 Br2 122.56(7) . . ?
Br2 Cu1 Br1 101.147(16) . . ?
C11 S1 C1 101.73(14) . . ?
C21 S2 C2 101.35(14) . . ?
N3 N4 Cu1 111.37(17) . . ?
C11 N4 Cu1 142.7(2) . . ?
C11 N4 N3 105.2(2) . . ?
N4 N3 Cu2 122.06(19) . . ?
N2 N3 Cu2 126.27(19) . . ?
N2 N3 N4 111.6(2) . . ?
N7 N8 Cu1 119.97(18) . . ?
C21 N8 Cu1 133.8(2) . . ?
C21 N8 N7 106.2(2) . . ?
N6 N7 N8 110.4(2) . . ?
N6 N5 C22 121.6(2) . . ?
C21 N5 N6 108.5(2) . . ?
C21 N5 C22 129.8(2) . . ?
N2 N1 C11 109.2(2) . . ?
N2 N1 C12 121.6(2) . . ?
C11 N1 C12 129.0(2) . . ?
N3 N2 N1 106.0(2) . . ?
N7 N6 N5 107.1(2) . . ?
S1 C1 H1A 109.2 . . ?
S1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 S1 111.9(2) . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
S2 C2 H2A 109.3 . . ?
S2 C2 H2B 109.3 . . ?
C1 C2 S2 111.8(2) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N4 C11 S1 131.8(2) . . ?
N4 C11 N1 108.0(2) . . ?
N1 C11 S1 120.2(2) . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cu2 Br1 Cu1 78.748(11) . . ?
Cu1 Br2 Cu2 70.363(12) . . ?
N8 C21 S2 129.5(2) . . ?
N8 C21 N5 107.8(2) . . ?
N5 C21 S2 122.7(2) . . ?

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 H1A N8 0.99 2.66 3.331(4) 125.0 . yes
C2 H2A N4 0.99 2.66 3.324(4) 124.4 . yes
C22 H22C Br2 0.98 2.90 3.506(3) 121.1 1_545 yes
C12 H12B N7 0.98 2.69 3.528(4) 143.4 1_455 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
Cu2 N3 N2 N1 -176.71(17) . . . . ?
Cu1 N4 N3 Cu2 4.9(2) . . . . ?
Cu1 N4 N3 N2 -171.28(17) . . . . ?
Cu1 N4 C11 S1 -15.1(5) . . . . ?
Cu1 N4 C11 N1 167.2(2) . . . . ?
Cu1 N8 N7 N6 -179.2(2) . . . . ?
Cu1 N8 C21 S2 1.2(5) . . . . ?
Cu1 N8 C21 N5 179.7(2) . . . . ?
S1 C1 C2 S2 -174.98(14) . . . . ?
N4 N3 N2 N1 -0.7(3) . . . . ?
N3 N4 C11 S1 176.7(2) . . . . ?
N3 N4 C11 N1 -1.1(3) . . . . ?
N8 N7 N6 N5 -1.1(3) . . . . ?
N7 N8 C21 S2 -179.0(2) . . . . ?
N7 N8 C21 N5 -0.4(3) . . . . ?
N2 N1 C11 S1 -177.36(18) . . . . ?
N2 N1 C11 N4 0.7(3) . . . . ?
N6 N5 C21 S2 178.4(2) . . . . ?
N6 N5 C21 N8 -0.2(3) . . . . ?
C1 S1 C11 N4 13.0(3) . . . . ?
C1 S1 C11 N1 -169.5(2) . . . . ?
C2 S2 C21 N8 -30.5(3) . . . . ?
C2 S2 C21 N5 151.1(3) . . . . ?
C11 S1 C1 C2 -76.3(2) . . . . ?
C11 N4 N3 Cu2 177.32(17) . . . . ?
C11 N4 N3 N2 1.1(3) . . . . ?
C11 N1 N2 N3 0.0(3) . . . . ?
C22 N5 N6 N7 -175.1(3) . . . . ?
C22 N5 C21 S2 -6.1(5) . . . . ?
C22 N5 C21 N8 175.3(3) . . . . ?
C12 N1 N2 N3 175.8(2) . . . . ?
C12 N1 C11 S1 7.3(4) . . . . ?
C12 N1 C11 N4 -174.7(3) . . . . ?
C21 S2 C2 C1 -59.5(2) . . . . ?
C21 N8 N7 N6 1.0(3) . . . . ?
C21 N5 N6 N7 0.8(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_3
_database_code_depnum_ccdc_archive 'CCDC 2264493'
loop_
_audit_author_name
_audit_author_address
'Ana Lago'
;Universidad de la Laguna 
Spain
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2020-03-10
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) 
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H20 Br4 Cu4 N16 S4'
_chemical_formula_sum            'C12 H20 Br4 Cu4 N16 S4'
_chemical_formula_weight         1090.48
_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'
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      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                   10.2919(10)
_cell_length_b                   9.6293(9)
_cell_length_c                   14.8207(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.996(3)
_cell_angle_gamma                90
_cell_volume                     1466.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.501
_shelx_estimated_absorpt_T_min   0.217
_exptl_absorpt_coefficient_mu    8.633
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1340 before and 0.0550 after correction. 
The Ratio of minimum to maximum transmission is 0.4015. 
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    2.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22985
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_min         2.752
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                3548
_reflns_number_total             3634
_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       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.952
_refine_diff_density_rms         0.308
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.132
_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)+(0.0531P)²+2.3350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C1(H1A,H1B), C2(H2A,H2B) 
2.b Idealised Me refined as rotating group: 
 C22(H22A,H22B,H22C), C12(H12A,H12B,H12C) 
;
_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 0.39511(3) 0.18379(3) 0.44730(2) 0.01104(11) Uani 1 1 d . . . . .
Br2 Br 0.51924(3) -0.11161(3) 0.28731(2) 0.01091(11) Uani 1 1 d . . . . .
Cu2 Cu 0.56937(4) 0.00312(4) 0.42769(3) 0.01407(13) Uani 1 1 d . . . . .
Cu1 Cu 0.53974(4) 0.26950(4) 0.57987(2) 0.01172(12) Uani 1 1 d . . . . .
S1 S 0.90632(8) 0.40948(8) 0.60831(5) 0.01164(18) Uani 1 1 d . . . . .
S2 S 0.58880(9) 0.53837(9) 0.77686(5) 0.01417(18) Uani 1 1 d . . . . .
N5 N 0.3605(3) 0.6110(3) 0.69458(18) 0.0117(6) Uani 1 1 d . . . . .
N4 N 0.7175(3) 0.2279(3) 0.53230(17) 0.0107(5) Uani 1 1 d . . . . .
N8 N 0.4470(3) 0.4402(3) 0.62405(18) 0.0116(5) Uani 1 1 d . . . . .
N3 N 0.7230(3) 0.1251(3) 0.46837(18) 0.0118(5) Uani 1 1 d . . . . .
N1 N 0.9134(3) 0.2058(3) 0.48581(18) 0.0107(5) Uani 1 1 d . . . . .
N6 N 0.2758(3) 0.5765(3) 0.62481(18) 0.0135(6) Uani 1 1 d . . . . .
N7 N 0.3297(3) 0.4756(3) 0.58271(18) 0.0137(6) Uani 1 1 d . . . . .
N2 N 0.8386(3) 0.1107(3) 0.44067(19) 0.0132(6) Uani 1 1 d . . . . .
C11 C 0.8384(3) 0.2779(3) 0.54098(19) 0.0089(6) Uani 1 1 d . . . . .
C22 C 0.3370(4) 0.7296(4) 0.7537(2) 0.0186(7) Uani 1 1 d . . . . .
H22A H 0.407791 0.796983 0.749756 0.028 Uiso 1 1 calc R U . . .
H22B H 0.333272 0.697191 0.816227 0.028 Uiso 1 1 calc R U . . .
H22C H 0.254231 0.773665 0.734705 0.028 Uiso 1 1 calc R U . . .
C12 C 1.0520(4) 0.2204(3) 0.4703(2) 0.0166(7) Uani 1 1 d . . . . .
H12A H 1.100907 0.147027 0.502870 0.025 Uiso 1 1 calc R U . . .
H12B H 1.082640 0.311340 0.492113 0.025 Uiso 1 1 calc R U . . .
H12C H 1.065235 0.212573 0.405482 0.025 Uiso 1 1 calc R U . . .
C21 C 0.4641(3) 0.5262(3) 0.6941(2) 0.0107(6) Uani 1 1 d . . . . .
C1 C 0.7630(3) 0.4978(3) 0.6449(2) 0.0104(6) Uani 1 1 d . . . . .
H1A H 0.784041 0.596613 0.656875 0.012 Uiso 1 1 calc R U . . .
H1B H 0.693710 0.494107 0.595993 0.012 Uiso 1 1 calc R U . . .
C2 C 0.7135(3) 0.4322(3) 0.7297(2) 0.0111(6) Uani 1 1 d . . . . .
H2A H 0.786792 0.420512 0.775012 0.013 Uiso 1 1 calc R U . . .
H2B H 0.677545 0.339047 0.714977 0.013 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 2.5264(6) . ?
Br1 Cu2 2.5952(5) 3_656 ?
Br1 Cu1 2.5400(5) . ?
Br2 Cu2 2.3881(5) . ?
Br2 Cu1 2.5845(5) 3_656 ?
Cu2 Cu2 2.6376(9) 3_656 ?
Cu2 Cu1 2.8551(6) 3_656 ?
Cu2 N3 2.035(3) . ?
Cu1 N4 2.035(3) . ?
Cu1 N8 2.026(3) . ?
S1 C11 1.737(3) . ?
S1 C1 1.810(4) . ?
S2 C21 1.733(3) . ?
S2 C2 1.810(3) . ?
N5 N6 1.358(4) . ?
N5 C22 1.467(4) . ?
N5 C21 1.344(4) . ?
N4 N3 1.374(3) . ?
N4 C11 1.334(5) . ?
N8 N7 1.368(4) . ?
N8 C21 1.332(4) . ?
N3 N2 1.286(4) . ?
N1 N2 1.351(4) . ?
N1 C11 1.346(4) . ?
N1 C12 1.463(5) . ?
N6 N7 1.296(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.518(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 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 Cu2 61.979(19) . 3_656 ?
Cu2 Br1 Cu1 85.521(17) . . ?
Cu1 Br1 Cu2 67.547(15) . 3_656 ?
Cu2 Br2 Cu1 69.954(16) . 3_656 ?
Br1 Cu2 Br1 118.020(19) . 3_656 ?
Br1 Cu2 Cu2 57.729(17) 3_656 3_656 ?
Br1 Cu2 Cu2 60.291(18) . 3_656 ?
Br1 Cu2 Cu1 110.95(2) . 3_656 ?
Br1 Cu2 Cu1 55.307(13) 3_656 3_656 ?
Br2 Cu2 Br1 107.245(19) . . ?
Br2 Cu2 Br1 108.489(18) . 3_656 ?
Br2 Cu2 Cu2 126.58(3) . 3_656 ?
Br2 Cu2 Cu1 58.254(13) . 3_656 ?
Cu2 Cu2 Cu1 77.43(2) 3_656 3_656 ?
N3 Cu2 Br1 96.34(8) . 3_656 ?
N3 Cu2 Br1 96.53(8) . . ?
N3 Cu2 Br2 130.85(9) . . ?
N3 Cu2 Cu2 102.57(9) . 3_656 ?
N3 Cu2 Cu1 147.14(8) . 3_656 ?
Br1 Cu1 Br2 104.275(18) . 3_656 ?
Br1 Cu1 Cu2 57.147(13) . 3_656 ?
Br2 Cu1 Cu2 51.792(13) 3_656 3_656 ?
N4 Cu1 Br1 99.75(7) . . ?
N4 Cu1 Br2 113.54(7) . 3_656 ?
N4 Cu1 Cu2 99.47(7) . 3_656 ?
N8 Cu1 Br1 104.27(8) . . ?
N8 Cu1 Br2 95.60(8) . 3_656 ?
N8 Cu1 Cu2 124.57(9) . 3_656 ?
N8 Cu1 N4 135.96(11) . . ?
C11 S1 C1 101.82(16) . . ?
C21 S2 C2 101.66(15) . . ?
N6 N5 C22 121.7(3) . . ?
C21 N5 N6 109.0(3) . . ?
C21 N5 C22 129.2(3) . . ?
N3 N4 Cu1 116.8(2) . . ?
C11 N4 Cu1 138.3(2) . . ?
C11 N4 N3 104.8(3) . . ?
N7 N8 Cu1 118.49(19) . . ?
C21 N8 Cu1 135.3(2) . . ?
C21 N8 N7 105.7(3) . . ?
N4 N3 Cu2 124.1(2) . . ?
N2 N3 Cu2 124.1(2) . . ?
N2 N3 N4 111.7(3) . . ?
N2 N1 C12 121.5(3) . . ?
C11 N1 N2 108.7(3) . . ?
C11 N1 C12 129.8(3) . . ?
N7 N6 N5 106.0(3) . . ?
N6 N7 N8 111.2(2) . . ?
N3 N2 N1 106.3(3) . . ?
N4 C11 S1 131.6(3) . . ?
N4 C11 N1 108.5(3) . . ?
N1 C11 S1 119.9(3) . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C21 S2 120.9(2) . . ?
N8 C21 S2 131.0(3) . . ?
N8 C21 N5 108.1(3) . . ?
S1 C1 H1A 109.3 . . ?
S1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 S1 111.5(2) . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
S2 C2 H2A 109.4 . . ?
S2 C2 H2B 109.4 . . ?
C1 C2 S2 111.1(2) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?

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
C22 H22A S1 0.98 2.97 3.687(4) 130.7 2_656 yes
C22 H22C Br2 0.98 3.01 3.522(4) 113.5 4_566 yes
C12 H12A N2 0.98 2.68 3.608(4) 157.8 3_756 yes
C1 H1B N8 0.99 2.65 3.298(5) 123.5 . yes
C1 H1B N7 0.99 2.66 3.466(4) 138.4 3_666 yes
C2 H2A Br1 0.99 2.91 3.810(3) 151.4 4_666 yes
C2 H2A Br2 0.99 3.02 3.652(3) 123.1 4_666 yes
C2 H2B Br2 0.99 2.98 3.907(3) 156.0 3_656 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
Cu2 N3 N2 N1 -177.22(19) . . . . ?
Cu1 N4 N3 Cu2 -5.6(3) . . . . ?
Cu1 N4 N3 N2 177.69(19) . . . . ?
Cu1 N4 C11 S1 4.1(5) . . . . ?
Cu1 N4 C11 N1 -176.7(2) . . . . ?
Cu1 N8 N7 N6 172.6(2) . . . . ?
Cu1 N8 C21 S2 6.8(5) . . . . ?
Cu1 N8 C21 N5 -171.8(2) . . . . ?
S1 C1 C2 S2 169.91(16) . . . . ?
N5 N6 N7 N8 1.3(4) . . . . ?
N4 N3 N2 N1 -0.5(3) . . . . ?
N3 N4 C11 S1 179.6(2) . . . . ?
N3 N4 C11 N1 -1.2(3) . . . . ?
N6 N5 C21 S2 -177.8(2) . . . . ?
N6 N5 C21 N8 1.0(4) . . . . ?
N7 N8 C21 S2 178.5(3) . . . . ?
N7 N8 C21 N5 -0.2(4) . . . . ?
N2 N1 C11 S1 -179.7(2) . . . . ?
N2 N1 C11 N4 1.0(3) . . . . ?
C11 S1 C1 C2 87.1(2) . . . . ?
C11 N4 N3 Cu2 177.8(2) . . . . ?
C11 N4 N3 N2 1.1(3) . . . . ?
C11 N1 N2 N3 -0.3(3) . . . . ?
C22 N5 N6 N7 175.2(3) . . . . ?
C22 N5 C21 S2 5.9(5) . . . . ?
C22 N5 C21 N8 -175.3(3) . . . . ?
C12 N1 N2 N3 -179.3(3) . . . . ?
C12 N1 C11 S1 -0.9(4) . . . . ?
C12 N1 C11 N4 179.8(3) . . . . ?
C21 S2 C2 C1 66.6(2) . . . . ?
C21 N5 N6 N7 -1.4(4) . . . . ?
C21 N8 N7 N6 -0.7(4) . . . . ?
C1 S1 C11 N4 -14.6(3) . . . . ?
C1 S1 C11 N1 166.2(2) . . . . ?
C2 S2 C21 N5 -167.7(3) . . . . ?
C2 S2 C21 N8 13.8(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_1t
_database_code_depnum_ccdc_archive 'CCDC 2264491'
loop_
_audit_author_name
_audit_author_address
'Ana Lago'
;Universidad de la Laguna 
Spain
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2020-03-10
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) 
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H10 Br4 Cu2 N8 S2'
_chemical_formula_sum            'C6 H10 Br4 Cu2 N8 S2'
_chemical_formula_weight         705.06
_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                   6.9967(5)
_cell_length_b                   9.1986(8)
_cell_length_c                   13.6109(11)
_cell_angle_alpha                71.516(3)
_cell_angle_beta                 86.140(2)
_cell_angle_gamma                87.700(2)
_cell_volume                     828.76(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.309
_exptl_absorpt_coefficient_mu    12.466
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_correction_T_min  0.3094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1505 before and 0.0579 after correction. 
The Ratio of minimum to maximum transmission is 0.6289. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28424
_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         28.343
_diffrn_reflns_theta_min         2.371
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                3602
_reflns_number_total             4130
_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       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.102
_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)+(0.0245P)²+0.2882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0523
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C1(H1A,H1B), C2(H2A,H2B) 
2.b Idealised Me refined as rotating group: 
 C22(H22A,H22B,H22C), C12(H12A,H12B,H12C) 
;
_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
Br4 Br 0.23279(3) 0.54532(2) 0.12306(2) 0.00782(6) Uani 1 1 d . . . . .
Br3 Br 0.70298(3) 0.46192(2) 0.37895(2) 0.00701(6) Uani 1 1 d . . . . .
Br2 Br 0.73601(3) 0.55310(2) 0.12131(2) 0.00753(6) Uani 1 1 d . . . . .
Br1 Br 1.20653(3) 0.46059(2) 0.38013(2) 0.00830(6) Uani 1 1 d . . . . .
Cu1 Cu 0.96787(4) 0.54328(3) 0.24946(2) 0.00623(7) Uani 1 1 d . . . . .
Cu2 Cu 0.47243(4) 0.46672(3) 0.25228(2) 0.00623(7) Uani 1 1 d . . . . .
S2 S 0.44274(8) -0.12940(6) 0.16697(4) 0.01055(12) Uani 1 1 d . . . . .
S1 S 1.01260(8) 1.14181(6) 0.33295(4) 0.00977(12) Uani 1 1 d . . . . .
N5 N 0.4912(3) -0.0201(2) 0.32446(14) 0.0068(4) Uani 1 1 d . . . . .
N1 N 0.9761(3) 1.0315(2) 0.17434(14) 0.0061(4) Uani 1 1 d . . . . .
N3 N 0.9586(3) 0.7911(2) 0.24088(14) 0.0078(4) Uani 1 1 d . . . . .
N7 N 0.4918(3) 0.2208(2) 0.25972(15) 0.0088(4) Uani 1 1 d . . . . .
N8 N 0.4703(3) 0.1668(2) 0.17836(15) 0.0086(4) Uani 1 1 d . . . . .
N4 N 0.9733(3) 0.8460(2) 0.32225(15) 0.0084(4) Uani 1 1 d . . . . .
N2 N 0.9607(3) 0.8999(2) 0.15212(15) 0.0085(4) Uani 1 1 d . . . . .
N6 N 0.5049(3) 0.1118(2) 0.34682(15) 0.0094(4) Uani 1 1 d . . . . .
C1 C 0.9259(3) 1.0538(3) 0.46739(17) 0.0101(5) Uani 1 1 d . . . . .
H1A H 0.890127 1.135478 0.498559 0.012 Uiso 1 1 calc R U . . .
H1B H 0.809235 0.995526 0.468892 0.012 Uiso 1 1 calc R U . . .
C21 C 0.4692(3) 0.0150(2) 0.22153(18) 0.0077(4) Uani 1 1 d . . . . .
C2 C 0.4067(3) -0.0210(3) 0.03172(18) 0.0129(5) Uani 1 1 d . . . . .
H2A H 0.331024 -0.082691 0.001089 0.015 Uiso 1 1 calc R U . . .
H2B H 0.331995 0.073933 0.028695 0.015 Uiso 1 1 calc R U . . .
C11 C 0.9836(3) 0.9973(3) 0.27853(18) 0.0078(4) Uani 1 1 d . . . . .
C22 C 0.4941(3) -0.1703(2) 0.40413(17) 0.0103(4) Uani 1 1 d . . . . .
H22A H 0.612658 -0.225961 0.394519 0.015 Uiso 1 1 calc R U . . .
H22B H 0.383685 -0.228753 0.398402 0.015 Uiso 1 1 calc R U . . .
H22C H 0.488064 -0.156953 0.472909 0.015 Uiso 1 1 calc R U . . .
C12 C 0.9795(3) 1.1815(2) 0.09437(17) 0.0109(5) Uani 1 1 d . . . . .
H12A H 0.984044 1.167849 0.025698 0.016 Uiso 1 1 calc R U . . .
H12B H 1.092878 1.236645 0.100285 0.016 Uiso 1 1 calc R U . . .
H12C H 0.863712 1.240561 0.103488 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
Br4 Cu1 2.4389(3) 1_455 ?
Br4 Cu2 2.4332(3) . ?
Br3 Cu1 2.4366(4) . ?
Br3 Cu2 2.4283(3) . ?
Br2 Cu1 2.4396(3) . ?
Br2 Cu2 2.4469(4) . ?
Br1 Cu1 2.4434(4) . ?
Br1 Cu2 2.4500(4) 1_655 ?
Cu1 N3 2.2441(18) . ?
Cu2 N7 2.2307(19) . ?
S2 C21 1.736(2) . ?
S2 C2 1.824(2) . ?
S1 C1 1.823(2) . ?
S1 C11 1.739(2) . ?
N5 N6 1.350(3) . ?
N5 C21 1.352(3) . ?
N5 C22 1.461(3) . ?
N1 N2 1.348(3) . ?
N1 C11 1.356(3) . ?
N1 C12 1.461(3) . ?
N3 N4 1.366(3) . ?
N3 N2 1.301(3) . ?
N7 N8 1.369(3) . ?
N7 N6 1.293(3) . ?
N8 C21 1.332(3) . ?
N4 C11 1.332(3) . ?
C1 C1 1.525(4) 2_776 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C2 1.509(4) 2_655 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
Cu2 Br4 Cu1 94.313(13) . 1_455 ?
Cu2 Br3 Cu1 94.075(12) . . ?
Cu1 Br2 Cu2 93.534(12) . . ?
Cu1 Br1 Cu2 93.776(13) . 1_655 ?
Br4 Cu1 Br2 90.853(12) 1_655 . ?
Br4 Cu1 Br1 85.961(12) 1_655 . ?
Br3 Cu1 Br4 163.077(14) . 1_655 ?
Br3 Cu1 Br2 86.177(12) . . ?
Br3 Cu1 Br1 92.456(13) . . ?
Br2 Cu1 Br1 164.460(14) . . ?
N3 Cu1 Br4 100.09(5) . 1_655 ?
N3 Cu1 Br3 96.83(5) . . ?
N3 Cu1 Br2 99.22(5) . . ?
N3 Cu1 Br1 96.31(5) . . ?
Br4 Cu2 Br2 92.419(13) . . ?
Br4 Cu2 Br1 85.939(12) . 1_455 ?
Br3 Cu2 Br4 164.175(14) . . ?
Br3 Cu2 Br2 86.197(12) . . ?
Br3 Cu2 Br1 90.780(13) . 1_455 ?
Br2 Cu2 Br1 162.965(14) . 1_455 ?
N7 Cu2 Br4 96.64(5) . . ?
N7 Cu2 Br3 99.18(5) . . ?
N7 Cu2 Br2 96.21(5) . . ?
N7 Cu2 Br1 100.83(5) . 1_455 ?
C21 S2 C2 102.24(11) . . ?
C11 S1 C1 102.63(11) . . ?
N6 N5 C21 108.36(17) . . ?
N6 N5 C22 122.42(18) . . ?
C21 N5 C22 129.18(19) . . ?
N2 N1 C11 108.50(17) . . ?
N2 N1 C12 122.49(17) . . ?
C11 N1 C12 129.01(18) . . ?
N4 N3 Cu1 125.93(14) . . ?
N2 N3 Cu1 121.24(14) . . ?
N2 N3 N4 112.38(17) . . ?
N8 N7 Cu2 125.43(14) . . ?
N6 N7 Cu2 121.69(14) . . ?
N6 N7 N8 112.49(18) . . ?
C21 N8 N7 104.14(18) . . ?
C11 N4 N3 104.40(18) . . ?
N3 N2 N1 105.76(17) . . ?
N7 N6 N5 105.89(17) . . ?
S1 C1 H1A 109.0 . . ?
S1 C1 H1B 109.0 . . ?
C1 C1 S1 112.8(2) 2_776 . ?
C1 C1 H1A 109.0 2_776 . ?
C1 C1 H1B 109.0 2_776 . ?
H1A C1 H1B 107.8 . . ?
N5 C21 S2 120.30(16) . . ?
N8 C21 S2 130.58(18) . . ?
N8 C21 N5 109.11(19) . . ?
S2 C2 H2A 109.1 . . ?
S2 C2 H2B 109.1 . . ?
C2 C2 S2 112.4(2) 2_655 . ?
C2 C2 H2A 109.1 2_655 . ?
C2 C2 H2B 109.1 2_655 . ?
H2A C2 H2B 107.9 . . ?
N1 C11 S1 120.26(17) . . ?
N4 C11 S1 130.72(18) . . ?
N4 C11 N1 108.96(19) . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
C2 H2B C12 0.99 2.82 3.653(3) 142.7 1_445 yes
C22 H22A Br3 0.98 2.98 3.737(2) 134.5 1_545 yes
C22 H22A N4 0.98 2.68 3.455(3) 136.7 1_545 yes
C22 H22C N6 0.98 2.62 3.597(3) 176.0 2_656 yes
C12 H12A N2 0.98 2.68 3.656(3) 171.4 2_775 yes
C12 H12C Br2 0.98 3.05 3.868(2) 141.3 1_565 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
Cu1 N3 N4 C11 172.72(14) . . . . ?
Cu1 N3 N2 N1 -173.09(12) . . . . ?
Cu2 N7 N8 C21 -172.43(14) . . . . ?
Cu2 N7 N6 N5 173.03(13) . . . . ?
N3 N4 C11 S1 -177.52(17) . . . . ?
N3 N4 C11 N1 -0.3(2) . . . . ?
N7 N8 C21 S2 178.63(17) . . . . ?
N7 N8 C21 N5 -0.6(2) . . . . ?
N8 N7 N6 N5 -0.2(2) . . . . ?
N4 N3 N2 N1 -0.4(2) . . . . ?
N2 N1 C11 S1 177.65(15) . . . . ?
N2 N1 C11 N4 0.1(2) . . . . ?
N2 N3 N4 C11 0.4(2) . . . . ?
N6 N5 C21 S2 -178.83(15) . . . . ?
N6 N5 C21 N8 0.5(2) . . . . ?
N6 N7 N8 C21 0.5(2) . . . . ?
C1 S1 C11 N1 159.70(17) . . . . ?
C1 S1 C11 N4 -23.3(2) . . . . ?
C21 S2 C2 C2 85.7(2) . . . 2_655 ?
C21 N5 N6 N7 -0.2(2) . . . . ?
C2 S2 C21 N5 177.16(17) . . . . ?
C2 S2 C21 N8 -2.0(2) . . . . ?
C11 S1 C1 C1 79.9(2) . . . 2_776 ?
C11 N1 N2 N3 0.2(2) . . . . ?
C22 N5 N6 N7 -178.16(18) . . . . ?
C22 N5 C21 S2 -1.0(3) . . . . ?
C22 N5 C21 N8 178.3(2) . . . . ?
C12 N1 N2 N3 -178.79(18) . . . . ?
C12 N1 C11 S1 -3.5(3) . . . . ?
C12 N1 C11 N4 179.0(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_4
_database_code_depnum_ccdc_archive 'CCDC 2264494'
loop_
_audit_author_name
_audit_author_address
'Ana Lago'
;Universidad de la Laguna 
Spain
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2018-10-29
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H5 Cu2 I2 N4 S'
_chemical_formula_sum            'C3 H5 Cu2 I2 N4 S'
_chemical_formula_weight         510.05
_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'
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'
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'

_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                   7.9700(4)
_cell_length_b                   8.3490(5)
_cell_length_c                   8.9632(5)
_cell_angle_alpha                111.095(2)
_cell_angle_beta                 98.825(2)
_cell_angle_gamma                107.631(2)
_cell_volume                     506.69(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    10.447
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0716 before and 0.0434 after correction. 
The Ratio of minimum to maximum transmission is 0.7605. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            20806
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_min         2.549
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_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                2419
_reflns_number_total             2534
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.211
_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)+(0.0165P)²+0.6578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0383
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C1(H1A,H1B) 
2.b Idealised Me refined as rotating group: 
 C12(H12A,H12B,H12C) 
;
_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
I2 I 0.81966(2) 0.78505(2) 0.55885(2) 0.00823(5) Uani 1 1 d . . . . .
I1 I 0.40434(2) 0.96048(2) 0.72420(2) 0.00876(5) Uani 1 1 d . . . . .
Cu1 Cu 0.12483(4) 0.90720(5) 0.47878(4) 0.01018(7) Uani 1 1 d . . . . .
Cu2 Cu 0.52887(4) 0.84497(5) 0.45970(4) 0.01000(7) Uani 1 1 d . . . . .
S1 S 0.36991(10) 0.33248(9) 0.12677(9) 0.01226(14) Uani 1 1 d . . . . .
N1 N 0.0485(3) 0.3849(3) 0.1261(3) 0.0079(4) Uani 1 1 d . . . . .
N3 N 0.1269(3) 0.6642(3) 0.3005(3) 0.0092(4) Uani 1 1 d . . . . .
N4 N 0.2857(3) 0.6342(3) 0.2963(3) 0.0091(4) Uani 1 1 d . . . . .
N2 N -0.0158(3) 0.5161(3) 0.2015(3) 0.0108(5) Uani 1 1 d . . . . .
C1 C 0.5406(4) 0.4919(4) 0.0777(3) 0.0104(5) Uani 1 1 d . . . . .
H1A H 0.594314 0.616682 0.173678 0.012 Uiso 1 1 calc R . . . .
H1B H 0.641355 0.447625 0.061236 0.012 Uiso 1 1 calc R . . . .
C11 C 0.2338(4) 0.4583(4) 0.1856(3) 0.0083(5) Uani 1 1 d . . . . .
C12 C -0.0767(4) 0.1956(4) 0.0085(4) 0.0138(6) Uani 1 1 d . . . . .
H12A H -0.098549 0.116842 0.068162 0.021 Uiso 1 1 calc GR . . . .
H12B H -0.021770 0.145897 -0.078993 0.021 Uiso 1 1 calc GR . . . .
H12C H -0.193931 0.196809 -0.042540 0.021 Uiso 1 1 calc GR . . . .


_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
I2 Cu1 2.6254(4) 2_676 ?
I2 Cu1 2.6515(4) 1_655 ?
I2 Cu2 2.6081(4) . ?
I1 Cu1 2.6816(4) . ?
I1 Cu2 2.6816(4) . ?
I1 Cu2 2.7039(4) 2_676 ?
Cu1 Cu1 2.8603(7) 2_576 ?
Cu1 Cu2 2.7305(5) 2_676 ?
Cu1 N3 2.089(2) . ?
Cu2 Cu2 2.6291(7) 2_676 ?
Cu2 N4 2.051(2) . ?
S1 C1 1.823(3) . ?
S1 C11 1.739(3) . ?
N1 N2 1.354(3) . ?
N1 C11 1.348(3) . ?
N1 C12 1.459(3) . ?
N3 N4 1.366(3) . ?
N3 N2 1.288(3) . ?
N4 C11 1.331(3) . ?
C1 C1 1.513(5) 2_665 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
Cu1 I2 Cu1 65.644(13) 2_676 1_655 ?
Cu2 I2 Cu1 121.469(13) . 1_655 ?
Cu2 I2 Cu1 62.896(11) . 2_676 ?
Cu1 I1 Cu2 60.928(11) . 2_676 ?
Cu1 I1 Cu2 79.605(12) . . ?
Cu2 I1 Cu2 58.439(13) . 2_676 ?
I2 Cu1 I2 114.358(13) 2_676 1_455 ?
I2 Cu1 I1 110.112(13) 2_676 . ?
I2 Cu1 I1 106.416(13) 1_455 . ?
I2 Cu1 Cu1 56.740(12) 1_455 2_576 ?
I2 Cu1 Cu1 57.618(12) 2_676 2_576 ?
I2 Cu1 Cu2 153.529(16) 1_455 2_676 ?
I2 Cu1 Cu2 58.241(11) 2_676 2_676 ?
I1 Cu1 Cu1 125.283(19) . 2_576 ?
I1 Cu1 Cu2 59.941(11) . 2_676 ?
Cu2 Cu1 Cu1 110.285(19) 2_676 2_576 ?
N3 Cu1 I2 103.24(6) . 1_455 ?
N3 Cu1 I2 123.99(7) . 2_676 ?
N3 Cu1 I1 96.27(6) . . ?
N3 Cu1 Cu1 136.51(6) . 2_576 ?
N3 Cu1 Cu2 100.90(6) . 2_676 ?
I2 Cu2 I1 109.948(13) . 2_676 ?
I2 Cu2 I1 107.410(13) . . ?
I2 Cu2 Cu1 58.863(11) . 2_676 ?
I2 Cu2 Cu2 131.00(2) . 2_676 ?
I1 Cu2 I1 121.561(13) . 2_676 ?
I1 Cu2 Cu1 59.131(11) 2_676 2_676 ?
I1 Cu2 Cu1 109.944(14) . 2_676 ?
Cu2 Cu2 I1 61.205(13) 2_676 . ?
Cu2 Cu2 I1 60.356(14) 2_676 2_676 ?
Cu2 Cu2 Cu1 79.644(17) 2_676 2_676 ?
N4 Cu2 I2 122.66(6) . . ?
N4 Cu2 I1 98.28(7) . 2_676 ?
N4 Cu2 I1 97.48(6) . . ?
N4 Cu2 Cu1 150.82(7) . 2_676 ?
N4 Cu2 Cu2 106.31(7) . 2_676 ?
C11 S1 C1 100.43(13) . . ?
N2 N1 C12 121.3(2) . . ?
C11 N1 N2 108.9(2) . . ?
C11 N1 C12 129.7(2) . . ?
N4 N3 Cu1 121.88(16) . . ?
N2 N3 Cu1 125.93(18) . . ?
N2 N3 N4 111.3(2) . . ?
N3 N4 Cu2 117.93(16) . . ?
C11 N4 Cu2 136.10(19) . . ?
C11 N4 N3 105.8(2) . . ?
N3 N2 N1 106.2(2) . . ?
S1 C1 H1A 109.1 . . ?
S1 C1 H1B 109.1 . . ?
C1 C1 S1 112.4(2) 2_665 . ?
C1 C1 H1A 109.1 2_665 . ?
C1 C1 H1B 109.1 2_665 . ?
H1A C1 H1B 107.8 . . ?
N1 C11 S1 123.5(2) . . ?
N4 C11 S1 128.7(2) . . ?
N4 C11 N1 107.7(2) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 H1A I2 0.99 3.19 3.962(3) 135.6 . yes
C1 H1A I1 0.99 3.31 4.117(3) 140.0 2_676 yes
C1 H1B N2 0.99 2.62 3.460(3) 142.9 1_655 yes
C12 H12B I2 0.98 3.26 3.999(3) 133.9 1_444 yes
C12 H12C I1 0.98 3.11 3.963(3) 146.4 1_444 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
Cu1 N3 N4 Cu2 -4.9(3) . . . . ?
Cu1 N3 N4 C11 171.20(17) . . . . ?
Cu1 N3 N2 N1 -170.97(17) . . . . ?
Cu2 N4 C11 S1 -3.2(4) . . . . ?
Cu2 N4 C11 N1 174.5(2) . . . . ?
N3 N4 C11 S1 -178.1(2) . . . . ?
N3 N4 C11 N1 -0.4(3) . . . . ?
N4 N3 N2 N1 -1.5(3) . . . . ?
N2 N1 C11 S1 177.39(19) . . . . ?
N2 N1 C11 N4 -0.5(3) . . . . ?
N2 N3 N4 Cu2 -174.81(17) . . . . ?
N2 N3 N4 C11 1.3(3) . . . . ?
C1 S1 C11 N1 131.2(2) . . . . ?
C1 S1 C11 N4 -51.4(3) . . . . ?
C11 S1 C1 C1 -68.8(3) . . . 2_665 ?
C11 N1 N2 N3 1.2(3) . . . . ?
C12 N1 N2 N3 177.9(2) . . . . ?
C12 N1 C11 S1 1.1(4) . . . . ?
C12 N1 C11 N4 -176.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
