# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_gs_mp1_34d_0m
_database_code_depnum_ccdc_archive 'CCDC 2329807'
loop_
_audit_author_name
_audit_author_address
'Ioannis Spanopoulos'
;University of South Florida
United States of America
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            (S-THBTD)2CuCl6
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Cu, 2(Cl), 2(C7 H13 N3 S)'
_chemical_formula_sum            'C14 H26 Cl6 Cu N6 S2'
_chemical_formula_weight         618.77
_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'
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'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.9425(8)
_cell_length_b                   8.6593(8)
_cell_length_c                   8.8291(9)
_cell_angle_alpha                80.3380(10)
_cell_angle_beta                 88.8210(10)
_cell_angle_gamma                87.3220(10)
_cell_volume                     597.92(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8869
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1311 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.8999.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             315
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0234
_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       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11946
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         2.340
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                4137
_reflns_number_total             4339
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.039(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4339
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.070
_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)+(0.0398P)²+0.0497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0633
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.961(16)
 0.039(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C12(H12), C4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C6(H6D,H6E), C10(H10A,H10B), C11(H11A,H11B), C5(H5A,H5B),
 C3(H3D,H3E)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2)
3.d X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N1(H1A,H1B)
3.e Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 1.15261(9) 0.84089(8) 1.10700(8) 0.03034(11) Uani 1 1 d . . . . .
Cl1 Cl 1.34971(17) 0.83520(17) 1.28777(16) 0.0489(3) Uani 1 1 d . . . . .
Cl5 Cl 0.42265(15) 0.24093(15) 0.54076(15) 0.0428(3) Uani 1 1 d . . . . .
S2 S -0.10353(15) 0.25908(14) 0.04823(13) 0.0357(3) Uani 1 1 d . . . . .
S1 S 0.41417(15) 0.41614(14) 1.16415(13) 0.0352(3) Uani 1 1 d . . . . .
Cl4 Cl 1.28322(17) 1.04414(16) 0.96183(16) 0.0483(3) Uani 1 1 d . . . . .
Cl6 Cl -0.12250(16) 0.43640(16) -0.33572(15) 0.0440(3) Uani 1 1 d . . . . .
Cl2 Cl 1.0134(2) 0.6542(2) 1.26160(18) 0.0696(5) Uani 1 1 d . . . . .
Cl3 Cl 0.96836(17) 0.83311(17) 0.91846(17) 0.0523(4) Uani 1 1 d . . . . .
N5 N -0.3348(5) 0.0706(5) 0.1294(5) 0.0324(9) Uani 1 1 d . . . . .
H5 H -0.422633 0.016426 0.128112 0.039 Uiso 1 1 calc R U . . .
C14 C -0.1056(7) 0.1552(6) 0.2354(6) 0.0326(11) Uani 1 1 d . . . . .
C13 C 0.0196(6) 0.1774(6) 0.3546(6) 0.0352(11) Uani 1 1 d . . . . .
H13A H 0.002271 0.281206 0.381342 0.042 Uiso 1 1 calc R U . . .
H13B H 0.133243 0.168270 0.313706 0.042 Uiso 1 1 calc R U . . .
N3 N 0.2469(5) 0.5662(5) 0.5774(5) 0.0424(10) Uani 1 1 d . . . . .
H3A H 0.267321 0.641142 0.497933 0.051 Uiso 1 1 calc R U . . .
H3B H 0.141706 0.579203 0.611214 0.051 Uiso 1 1 calc R U . . .
H3C H 0.260143 0.472892 0.548125 0.051 Uiso 1 1 calc R U . . .
N6 N 0.0720(5) 0.1082(5) 0.6316(5) 0.0357(9) Uani 1 1 d . . . . .
H6A H 0.177900 0.133878 0.609008 0.043 Uiso 1 1 calc R U . . .
H6B H 0.070599 0.032164 0.713052 0.043 Uiso 1 1 calc R U . . .
H6C H 0.012246 0.191747 0.652553 0.043 Uiso 1 1 calc R U . . .
N2 N 0.6371(5) 0.6156(5) 1.0871(5) 0.0340(9) Uani 1 1 d . . . . .
H2 H 0.723196 0.671877 1.088803 0.041 Uiso 1 1 calc R U . . .
N4 N -0.3574(6) 0.1966(6) -0.1272(5) 0.0411(10) Uani 1 1 d . . . . .
H4A H -0.447756 0.150067 -0.141002 0.049 Uiso 1 1 calc R U . . .
H4B H -0.315669 0.261869 -0.201071 0.049 Uiso 1 1 calc R U . . .
N1 N 0.6605(6) 0.4843(6) 1.3421(5) 0.0435(11) Uani 1 1 d . . . . .
H1A H 0.746467 0.535816 1.358317 0.052 Uiso 1 1 calc R U . . .
H1B H 0.621792 0.415174 1.414184 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0027(5) 0.0527(5) 0.4981(5) 0.0318(8) Uani 1 1 d . . . . .
H12 H 0.056395 -0.045230 0.482008 0.038 Uiso 1 1 calc R U . . .
C1 C 0.5890(6) 0.5111(6) 1.2085(6) 0.0319(11) Uani 1 1 d . . . . .
C7 C 0.5364(6) 0.6255(6) 0.9578(6) 0.0291(10) Uani 1 1 d . . . . .
C9 C -0.2363(6) 0.0628(6) 0.2593(6) 0.0333(11) Uani 1 1 d . . . . .
C6 C 0.5668(7) 0.7351(6) 0.8137(7) 0.0358(11) Uani 1 1 d . . . . .
H6D H 0.667967 0.700847 0.763051 0.043 Uiso 1 1 calc R U . . .
H6E H 0.583533 0.838978 0.836535 0.043 Uiso 1 1 calc R U . . .
C10 C -0.2786(7) -0.0395(7) 0.4105(6) 0.0409(12) Uani 1 1 d . . . . .
H10A H -0.242296 -0.147537 0.407866 0.049 Uiso 1 1 calc R U . . .
H10B H -0.399385 -0.035187 0.429221 0.049 Uiso 1 1 calc R U . . .
C8 C -0.2822(7) 0.1678(6) 0.0087(6) 0.0326(11) Uani 1 1 d . . . . .
C11 C -0.1880(5) 0.0214(5) 0.5369(4) 0.0378(8) Uani 1 1 d . . . . .
H11A H -0.194348 -0.054696 0.630749 0.045 Uiso 1 1 calc R U . . .
H11B H -0.245350 0.117804 0.555836 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4168(5) 0.7410(5) 0.7078(4) 0.0398(9) Uani 1 1 d . . . . .
H5A H 0.322976 0.800287 0.745387 0.048 Uiso 1 1 calc R U . . .
H5B H 0.446712 0.792619 0.605263 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2930(6) 0.4993(6) 0.8589(6) 0.0355(12) Uani 1 1 d . . . . .
H3D H 0.182973 0.547163 0.876392 0.043 Uiso 1 1 calc R U . . .
H3E H 0.280991 0.387991 0.861246 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4115(7) 0.5250(6) 0.9777(7) 0.0314(11) Uani 1 1 d . . . . .
C4 C 0.3667(5) 0.5753(5) 0.7029(4) 0.0326(8) Uani 1 1 d . . . . .
H4 H 0.469318 0.513926 0.683540 0.039 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
Cu1 Cl1 2.2516(15) . ?
Cu1 Cl4 2.2750(16) . ?
Cu1 Cl2 2.2504(17) . ?
Cu1 Cl3 2.2503(15) . ?
S2 C14 1.744(6) . ?
S2 C8 1.726(6) . ?
S1 C1 1.730(6) . ?
S1 C2 1.754(6) . ?
N5 H5 0.8600 . ?
N5 C9 1.393(7) . ?
N5 C8 1.316(7) . ?
C14 C13 1.504(8) . ?
C14 C9 1.332(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.534(7) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C4 1.489(6) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N6 C12 1.489(6) . ?
N2 H2 0.8600 . ?
N2 C1 1.343(7) . ?
N2 C7 1.396(7) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C8 1.332(7) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.300(7) . ?
C12 H12 0.9800 . ?
C12 C11 1.530(5) . ?
C7 C6 1.477(7) . ?
C7 C2 1.339(7) . ?
C9 C10 1.514(8) . ?
C6 H6D 0.9700 . ?
C6 H6E 0.9700 . ?
C6 C5 1.523(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.519(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.515(5) . ?
C3 H3D 0.9700 . ?
C3 H3E 0.9700 . ?
C3 C2 1.474(8) . ?
C3 C4 1.540(6) . ?
C4 H4 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
Cl1 Cu1 Cl4 88.96(6) . . ?
Cl2 Cu1 Cl1 90.29(6) . . ?
Cl2 Cu1 Cl4 175.31(9) . . ?
Cl2 Cu1 Cl3 89.98(6) . . ?
Cl3 Cu1 Cl1 175.59(7) . . ?
Cl3 Cu1 Cl4 91.13(6) . . ?
C8 S2 C14 89.9(3) . . ?
C1 S1 C2 91.0(3) . . ?
C9 N5 H5 122.8 . . ?
C8 N5 H5 122.8 . . ?
C8 N5 C9 114.4(4) . . ?
C13 C14 S2 123.2(4) . . ?
C9 C14 S2 111.2(4) . . ?
C9 C14 C13 125.5(5) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C14 C13 C12 109.5(4) . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C4 N3 H3A 109.5 . . ?
C4 N3 H3B 109.5 . . ?
C4 N3 H3C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C12 N6 H6A 109.5 . . ?
C12 N6 H6B 109.5 . . ?
C12 N6 H6C 109.5 . . ?
C1 N2 H2 122.6 . . ?
C1 N2 C7 114.7(4) . . ?
C7 N2 H2 122.6 . . ?
H4A N4 H4B 120.0 . . ?
C8 N4 H4A 120.0 . . ?
C8 N4 H4B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
C13 C12 H12 109.2 . . ?
N6 C12 C13 108.8(4) . . ?
N6 C12 H12 109.2 . . ?
N6 C12 C11 107.8(3) . . ?
C11 C12 C13 112.7(3) . . ?
C11 C12 H12 109.2 . . ?
N2 C1 S1 110.4(4) . . ?
N1 C1 S1 123.8(4) . . ?
N1 C1 N2 125.7(5) . . ?
N2 C7 C6 122.9(5) . . ?
C2 C7 N2 113.2(4) . . ?
C2 C7 C6 123.9(5) . . ?
N5 C9 C10 122.2(5) . . ?
C14 C9 N5 112.8(4) . . ?
C14 C9 C10 124.9(5) . . ?
C7 C6 H6D 109.7 . . ?
C7 C6 H6E 109.7 . . ?
C7 C6 C5 109.9(4) . . ?
H6D C6 H6E 108.2 . . ?
C5 C6 H6D 109.7 . . ?
C5 C6 H6E 109.7 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
C9 C10 C11 107.9(4) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
N5 C8 S2 111.6(4) . . ?
N5 C8 N4 125.1(5) . . ?
N4 C8 S2 123.2(4) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 C12 113.2(4) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C4 C5 C6 109.1(3) . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H3D C3 H3E 108.6 . . ?
C2 C3 H3D 110.3 . . ?
C2 C3 H3E 110.3 . . ?
C2 C3 C4 107.0(4) . . ?
C4 C3 H3D 110.3 . . ?
C4 C3 H3E 110.3 . . ?
C7 C2 S1 110.7(4) . . ?
C7 C2 C3 125.8(5) . . ?
C3 C2 S1 123.4(4) . . ?
N3 C4 C5 113.0(3) . . ?
N3 C4 C3 110.3(4) . . ?
N3 C4 H4 107.5 . . ?
C5 C4 C3 110.9(4) . . ?
C5 C4 H4 107.5 . . ?
C3 C4 H4 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
S2 C14 C13 C12 -172.2(4) . . . . ?
S2 C14 C9 N5 1.1(6) . . . . ?
S2 C14 C9 C10 -178.1(4) . . . . ?
N5 C9 C10 C11 -160.2(4) . . . . ?
C14 S2 C8 N5 0.7(4) . . . . ?
C14 S2 C8 N4 179.3(4) . . . . ?
C14 C13 C12 N6 -159.3(4) . . . . ?
C14 C13 C12 C11 -39.8(5) . . . . ?
C14 C9 C10 C11 18.9(8) . . . . ?
C13 C14 C9 N5 177.5(5) . . . . ?
C13 C14 C9 C10 -1.7(9) . . . . ?
C13 C12 C11 C10 61.1(5) . . . . ?
N6 C12 C11 C10 -178.8(4) . . . . ?
N2 C7 C6 C5 -168.6(4) . . . . ?
N2 C7 C2 S1 1.3(5) . . . . ?
N2 C7 C2 C3 -175.0(5) . . . . ?
C1 S1 C2 C7 -0.6(4) . . . . ?
C1 S1 C2 C3 175.8(4) . . . . ?
C1 N2 C7 C6 179.0(5) . . . . ?
C1 N2 C7 C2 -1.6(6) . . . . ?
C7 N2 C1 S1 1.1(5) . . . . ?
C7 N2 C1 N1 -178.2(4) . . . . ?
C7 C6 C5 C4 -46.2(5) . . . . ?
C9 N5 C8 S2 -0.2(5) . . . . ?
C9 N5 C8 N4 -178.8(4) . . . . ?
C9 C14 C13 C12 11.9(8) . . . . ?
C9 C10 C11 C12 -47.0(6) . . . . ?
C6 C7 C2 S1 -179.3(4) . . . . ?
C6 C7 C2 C3 4.4(9) . . . . ?
C6 C5 C4 N3 -167.4(4) . . . . ?
C6 C5 C4 C3 68.2(5) . . . . ?
C8 S2 C14 C13 -177.5(4) . . . . ?
C8 S2 C14 C9 -1.0(4) . . . . ?
C8 N5 C9 C14 -0.6(6) . . . . ?
C8 N5 C9 C10 178.6(5) . . . . ?
C2 S1 C1 N2 -0.3(4) . . . . ?
C2 S1 C1 N1 179.0(4) . . . . ?
C2 C7 C6 C5 12.0(8) . . . . ?
C2 C3 C4 N3 -175.2(4) . . . . ?
C2 C3 C4 C5 -49.3(5) . . . . ?
C4 C3 C2 S1 -161.6(3) . . . . ?
C4 C3 C2 C7 14.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.961(16)
2 0.039(16)

####################################################################### 
# 
# 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_gs_aa2_81b_0m
_database_code_depnum_ccdc_archive 'CCDC 2329810'
loop_
_audit_author_name
_audit_author_address
'Ioannis Spanopoulos'
;University of South Florida
United States of America
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            (R-THBTD)2CuCl6
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Cu, 2(C7 H13 N3 S), 2(Cl)'
_chemical_formula_sum            'C14 H26 Cl6 Cu N6 S2'
_chemical_formula_weight         618.77
_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 0.0181 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'
Cl Cl 0.3639 0.7018 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.9289(3)
_cell_length_b                   8.7451(3)
_cell_length_c                   8.8198(3)
_cell_angle_alpha                80.228(2)
_cell_angle_beta                 88.9030(10)
_cell_angle_gamma                87.605(2)
_cell_volume                     602.11(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    296.00
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      5.09
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    9.162
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0676 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.8712.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             315
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21274
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.374
_diffrn_reflns_theta_min         5.089
_diffrn_ambient_temperature      296.00
_diffrn_detector                 'Bruker PHOTON III CPAD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'D8 Venture Single Source'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec ImuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                3998
_reflns_number_total             4308
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.014
_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)+(0.0416P)²+0.4733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.89(3)
 0.11(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C4(H4), C11(H11)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6D,H6E), C3(H3D,H3E), C10(H10A,H10B), C5(H5A,H5B), C12(H12A,H12B),
 C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5)
3.d X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N1(H1A,H1B)
3.e Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N6(H6A,H6B,H6C)
;
_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 -0.15248(15) 0.15965(15) -0.10738(15) 0.03549(16) Uani 1 1 d . . . . .
S2 S 0.5850(2) 0.5845(2) -0.16427(19) 0.0416(4) Uani 1 1 d . . . . .
Cl5 Cl 0.5784(2) 0.7562(2) 0.4585(2) 0.0495(5) Uani 1 1 d . . . . .
S1 S 1.1039(2) 0.7412(2) 0.95056(19) 0.0414(4) Uani 1 1 d . . . . .
Cl3 Cl 0.0337(2) 0.1650(2) 0.0803(2) 0.0631(6) Uani 1 1 d . . . . .
Cl2 Cl -0.2825(2) -0.0431(2) 0.0369(2) 0.0579(5) Uani 1 1 d . . . . .
Cl6 Cl 1.1220(2) 0.5663(2) 1.3338(2) 0.0516(5) Uani 1 1 d . . . . .
Cl1 Cl -0.3493(2) 0.1653(2) -0.2884(2) 0.0594(6) Uani 1 1 d . . . . .
Cl4 Cl -0.0140(3) 0.3462(3) -0.2608(3) 0.0930(10) Uani 1 1 d . . . . .
C8 C 0.4089(9) 0.4897(9) -0.2073(9) 0.0374(16) Uani 1 1 d . . . . .
C6 C 1.2786(10) 1.0368(10) 0.5888(10) 0.0481(18) Uani 1 1 d . . . . .
H6D H 1.399563 1.033944 0.570055 0.058 Uiso 1 1 calc R U . . .
H6E H 1.241520 1.143445 0.591555 0.058 Uiso 1 1 calc R U . . .
N2 N 1.3353(7) 0.9279(7) 0.8674(7) 0.0398(14) Uani 1 1 d . . . . .
H2 H 1.423869 0.981299 0.868014 0.048 Uiso 1 1 calc R U . . .
N3 N 0.9293(7) 0.8900(8) 0.3666(8) 0.0429(14) Uani 1 1 d . . . . .
H3A H 0.931829 0.965046 0.284737 0.051 Uiso 1 1 calc R U . . .
H3B H 0.822903 0.865332 0.389000 0.051 Uiso 1 1 calc R U . . .
H3C H 0.988265 0.806840 0.346394 0.051 Uiso 1 1 calc R U . . .
N4 N 0.3379(8) 0.5162(9) -0.3424(8) 0.0512(17) Uani 1 1 d . . . . .
H4A H 0.252408 0.464437 -0.359422 0.061 Uiso 1 1 calc R U . . .
H4B H 0.376805 0.585285 -0.414218 0.061 Uiso 1 1 calc R U . . .
C4 C 1.0044(8) 0.9450(8) 0.4998(7) 0.0417(14) Uani 1 1 d . . . . .
H4 H 0.945576 1.041934 0.515498 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4622(8) 0.3771(8) 0.0416(8) 0.0335(15) Uani 1 1 d . . . . .
N6 N 0.7545(8) 0.4342(8) 0.4229(8) 0.0501(16) Uani 1 1 d . . . . .
H6A H 0.859593 0.418043 0.390214 0.060 Uiso 1 1 calc R U . . .
H6B H 0.731484 0.362332 0.503976 0.060 Uiso 1 1 calc R U . . .
H6C H 0.744135 0.527915 0.449403 0.060 Uiso 1 1 calc R U . . .
C3 C 0.9812(9) 0.8214(9) 0.6447(9) 0.0420(17) Uani 1 1 d . . . . .
H3D H 0.867289 0.830405 0.685215 0.050 Uiso 1 1 calc R U . . .
H3E H 0.998317 0.718396 0.618594 0.050 Uiso 1 1 calc R U . . .
N1 N 1.3592(8) 0.8042(9) 1.1267(8) 0.0486(16) Uani 1 1 d . . . . .
H1A H 1.449831 0.851075 1.139372 0.058 Uiso 1 1 calc R U . . .
H1B H 1.317969 0.740040 1.201542 0.058 Uiso 1 1 calc R U . . .
C2 C 1.1050(10) 0.8440(9) 0.7626(9) 0.0384(16) Uani 1 1 d . . . . .
N5 N 0.3606(7) 0.3865(8) -0.0879(8) 0.0391(13) Uani 1 1 d . . . . .
H5 H 0.274383 0.330354 -0.089947 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5860(10) 0.4762(9) 0.0219(9) 0.0376(16) Uani 1 1 d . . . . .
C10 C 0.7077(9) 0.5002(9) 0.1425(9) 0.0419(17) Uani 1 1 d . . . . .
H10A H 0.721109 0.610200 0.141047 0.050 Uiso 1 1 calc R U . . .
H10B H 0.817227 0.452393 0.124534 0.050 Uiso 1 1 calc R U . . .
C5 C 1.1883(7) 0.9763(8) 0.4612(6) 0.0485(14) Uani 1 1 d . . . . .
H5A H 1.194954 1.051810 0.367320 0.058 Uiso 1 1 calc R U . . .
H5B H 1.245806 0.881009 0.442527 0.058 Uiso 1 1 calc R U . . .
C7 C 1.2377(9) 0.9360(9) 0.7388(9) 0.0398(17) Uani 1 1 d . . . . .
C12 C 0.5847(8) 0.2598(7) 0.2912(6) 0.0472(13) Uani 1 1 d . . . . .
H12A H 0.557271 0.206933 0.393952 0.057 Uiso 1 1 calc R U . . .
H12B H 0.678002 0.202793 0.250945 0.057 Uiso 1 1 calc R U . . .
C1 C 1.2827(9) 0.8312(9) 0.9908(9) 0.0381(16) Uani 1 1 d . . . . .
C13 C 0.4319(11) 0.2666(10) 0.1876(10) 0.0436(16) Uani 1 1 d . . . . .
H13A H 0.413171 0.164049 0.164692 0.052 Uiso 1 1 calc R U . . .
H13B H 0.332083 0.300799 0.239809 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6337(8) 0.4246(7) 0.2966(7) 0.0421(14) Uani 1 1 d . . . . .
H11 H 0.530626 0.484455 0.315829 0.050 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
Cu1 Cl3 2.247(2) . ?
Cu1 Cl2 2.272(2) . ?
Cu1 Cl1 2.247(2) . ?
Cu1 Cl4 2.245(3) . ?
S2 C8 1.734(8) . ?
S2 C9 1.751(8) . ?
S1 C2 1.747(9) . ?
S1 C1 1.721(8) . ?
C8 N4 1.308(10) . ?
C8 N5 1.327(11) . ?
C6 H6D 0.9700 . ?
C6 H6E 0.9700 . ?
C6 C5 1.524(10) . ?
C6 C7 1.499(11) . ?
N2 H2 0.8600 . ?
N2 C7 1.376(9) . ?
N2 C1 1.332(11) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C4 1.486(8) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C4 H4 0.9800 . ?
C4 C3 1.541(10) . ?
C4 C5 1.516(8) . ?
C14 N5 1.399(9) . ?
C14 C9 1.327(10) . ?
C14 C13 1.495(11) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N6 C11 1.498(8) . ?
C3 H3D 0.9700 . ?
C3 H3E 0.9700 . ?
C3 C2 1.486(11) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.334(10) . ?
C2 C7 1.343(10) . ?
N5 H5 0.8600 . ?
C9 C10 1.496(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.525(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.524(10) . ?
C12 C11 1.517(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 H11 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
Cl3 Cu1 Cl2 91.06(9) . . ?
Cl3 Cu1 Cl1 176.31(12) . . ?
Cl1 Cu1 Cl2 89.02(8) . . ?
Cl4 Cu1 Cl3 89.97(9) . . ?
Cl4 Cu1 Cl2 175.37(15) . . ?
Cl4 Cu1 Cl1 90.25(9) . . ?
C8 S2 C9 90.1(4) . . ?
C1 S1 C2 90.5(4) . . ?
N4 C8 S2 123.2(6) . . ?
N4 C8 N5 125.5(7) . . ?
N5 C8 S2 111.3(6) . . ?
H6D C6 H6E 108.4 . . ?
C5 C6 H6D 110.0 . . ?
C5 C6 H6E 110.0 . . ?
C7 C6 H6D 110.0 . . ?
C7 C6 H6E 110.0 . . ?
C7 C6 C5 108.3(6) . . ?
C7 N2 H2 122.5 . . ?
C1 N2 H2 122.5 . . ?
C1 N2 C7 115.1(6) . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C4 N3 H3A 109.5 . . ?
C4 N3 H3B 109.5 . . ?
C4 N3 H3C 109.5 . . ?
C8 N4 H4A 120.0 . . ?
C8 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
N3 C4 H4 109.0 . . ?
N3 C4 C3 108.9(6) . . ?
N3 C4 C5 107.9(5) . . ?
C3 C4 H4 109.0 . . ?
C5 C4 H4 109.0 . . ?
C5 C4 C3 112.9(5) . . ?
N5 C14 C13 122.9(7) . . ?
C9 C14 N5 113.4(6) . . ?
C9 C14 C13 123.8(7) . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C11 N6 H6A 109.5 . . ?
C11 N6 H6B 109.5 . . ?
C11 N6 H6C 109.5 . . ?
C4 C3 H3D 109.8 . . ?
C4 C3 H3E 109.8 . . ?
H3D C3 H3E 108.2 . . ?
C2 C3 C4 109.4(6) . . ?
C2 C3 H3D 109.8 . . ?
C2 C3 H3E 109.8 . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
C3 C2 S1 123.4(6) . . ?
C7 C2 S1 110.6(6) . . ?
C7 C2 C3 125.8(7) . . ?
C8 N5 C14 114.1(6) . . ?
C8 N5 H5 123.0 . . ?
C14 N5 H5 123.0 . . ?
C14 C9 S2 111.1(5) . . ?
C14 C9 C10 125.6(7) . . ?
C10 C9 S2 123.2(6) . . ?
C9 C10 H10A 110.4 . . ?
C9 C10 H10B 110.4 . . ?
C9 C10 C11 106.6(6) . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 C6 112.8(6) . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N2 C7 C6 122.6(7) . . ?
C2 C7 C6 124.4(7) . . ?
C2 C7 N2 112.9(6) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
C11 C12 C13 108.4(5) . . ?
N2 C1 S1 110.8(6) . . ?
N2 C1 N1 125.1(7) . . ?
N1 C1 S1 124.1(7) . . ?
C14 C13 C12 109.4(6) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
N6 C11 C10 109.8(5) . . ?
N6 C11 C12 113.0(5) . . ?
N6 C11 H11 107.6 . . ?
C10 C11 H11 107.6 . . ?
C12 C11 C10 110.9(5) . . ?
C12 C11 H11 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
S2 C8 N5 C14 -0.7(8) . . . . ?
S2 C9 C10 C11 162.2(5) . . . . ?
S1 C2 C7 C6 178.4(7) . . . . ?
S1 C2 C7 N2 -1.1(9) . . . . ?
C8 S2 C9 C14 1.0(6) . . . . ?
C8 S2 C9 C10 -176.5(7) . . . . ?
N3 C4 C3 C2 159.6(6) . . . . ?
N3 C4 C5 C6 178.8(7) . . . . ?
N4 C8 N5 C14 177.6(7) . . . . ?
C4 C3 C2 S1 172.7(5) . . . . ?
C4 C3 C2 C7 -12.1(12) . . . . ?
C14 C9 C10 C11 -14.9(11) . . . . ?
C3 C4 C5 C6 -60.8(8) . . . . ?
C3 C2 C7 C6 2.6(14) . . . . ?
C3 C2 C7 N2 -176.9(7) . . . . ?
C2 S1 C1 N2 -1.0(6) . . . . ?
C2 S1 C1 N1 -179.7(6) . . . . ?
N5 C14 C9 S2 -1.6(8) . . . . ?
N5 C14 C9 C10 175.8(7) . . . . ?
N5 C14 C13 C12 167.5(6) . . . . ?
C9 S2 C8 N4 -178.5(6) . . . . ?
C9 S2 C8 N5 -0.1(6) . . . . ?
C9 C14 N5 C8 1.5(9) . . . . ?
C9 C14 C13 C12 -13.1(11) . . . . ?
C9 C10 C11 N6 176.1(6) . . . . ?
C9 C10 C11 C12 50.5(8) . . . . ?
C5 C6 C7 N2 159.7(7) . . . . ?
C5 C6 C7 C2 -19.7(12) . . . . ?
C5 C4 C3 C2 39.8(9) . . . . ?
C7 C6 C5 C4 47.4(9) . . . . ?
C7 N2 C1 S1 0.6(8) . . . . ?
C7 N2 C1 N1 179.2(7) . . . . ?
C1 S1 C2 C3 177.1(7) . . . . ?
C1 S1 C2 C7 1.2(7) . . . . ?
C1 N2 C7 C6 -179.2(7) . . . . ?
C1 N2 C7 C2 0.4(9) . . . . ?
C13 C14 N5 C8 -179.0(7) . . . . ?
C13 C14 C9 S2 179.0(6) . . . . ?
C13 C14 C9 C10 -3.6(13) . . . . ?
C13 C12 C11 N6 166.2(6) . . . . ?
C13 C12 C11 C10 -70.0(7) . . . . ?
C11 C12 C13 C14 47.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(3)
2 0.11(3)

####################################################################### 
# 
# 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_gs_aa2_96b_1year_0m
_database_code_depnum_ccdc_archive 'CCDC 2365208'
loop_
_audit_author_name
_audit_author_address
'Ioannis Spanopoulos'
;University of South Florida
United States of America
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            '(R-THBTD)2CuCl6-1 year'
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Cu, 2(Cl), 2(C7 H13 N3 S)'
_chemical_formula_sum            'C14 H26 Cl6 Cu N6 S2'
_chemical_formula_weight         618.77
_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 0.0181 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'
Cl Cl 0.3639 0.7018 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.9384(2)
_cell_length_b                   8.6810(2)
_cell_length_c                   8.8260(2)
_cell_angle_alpha                80.3760(10)
_cell_angle_beta                 88.8120(10)
_cell_angle_gamma                87.3700(10)
_cell_volume                     598.98(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7944
_cell_measurement_temperature    296
_cell_measurement_theta_max      72.18
_cell_measurement_theta_min      5.08
_shelx_estimated_absorpt_T_max   0.526
_shelx_estimated_absorpt_T_min   0.431
_exptl_absorpt_coefficient_mu    9.210
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0719 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8077.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             315
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8983
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.176
_diffrn_reflns_theta_min         5.083
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker PHOTON III CPAD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III CPAD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec ImuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.764
_reflns_Friedel_fraction_max     0.743
_reflns_number_gt                3883
_reflns_number_total             4054
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      0.989
_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)+(0.0409P)²+0.2422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.90(3)
 0.10(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C9(H9), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C10(H10A,H10B), C2(H2A,H2B), C3(H3D,H3E),
 C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2)
3.d X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N1(H1A,H1B)
3.e Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N3(H3A,H3B,H3C)
;
_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 -0.15366(10) 0.16176(11) -0.10759(11) 0.03017(13) Uani 1 1 d . . . . .
Cl6 Cl 1.12135(16) 0.56716(16) 1.33459(15) 0.0444(3) Uani 1 1 d . . . . .
S1 S 1.10194(15) 0.74356(14) 0.95083(14) 0.0358(3) Uani 1 1 d . . . . .
Cl4 Cl 0.03097(18) 0.16978(18) 0.08055(18) 0.0534(4) Uani 1 1 d . . . . .
S2 S 0.58461(15) 0.58651(14) -0.16464(14) 0.0357(3) Uani 1 1 d . . . . .
Cl3 Cl -0.28436(17) -0.04151(16) 0.03710(17) 0.0480(3) Uani 1 1 d . . . . .
Cl2 Cl -0.35099(16) 0.16777(17) -0.28856(16) 0.0496(4) Uani 1 1 d . . . . .
Cl5 Cl 0.57622(15) 0.76133(16) 0.45843(16) 0.0434(3) Uani 1 1 d . . . . .
Cl1 Cl -0.0146(2) 0.3485(2) -0.26271(19) 0.0712(6) Uani 1 1 d . . . . .
N4 N 0.7526(6) 0.4367(6) 0.4220(6) 0.0428(11) Uani 1 1 d . . . . .
H4A H 0.857604 0.419075 0.389673 0.051 Uiso 1 1 calc R U . . .
H4B H 0.729064 0.365177 0.503418 0.051 Uiso 1 1 calc R U . . .
H4C H 0.742909 0.531486 0.447914 0.051 Uiso 1 1 calc R U . . .
N6 N 0.3381(6) 0.5180(7) -0.3428(6) 0.0443(11) Uani 1 1 d . . . . .
H6A H 0.251976 0.466892 -0.359347 0.053 Uiso 1 1 calc R U . . .
H6B H 0.377147 0.587047 -0.414733 0.053 Uiso 1 1 calc R U . . .
C7 C 0.9794(6) 0.8253(6) 0.6442(6) 0.0353(11) Uani 1 1 d . . . . .
H7A H 0.865466 0.834032 0.684718 0.042 Uiso 1 1 calc R U . . .
H7B H 0.997118 0.721844 0.617265 0.042 Uiso 1 1 calc R U . . .
N5 N 0.3611(5) 0.3871(5) -0.0879(6) 0.0339(9) Uani 1 1 d . . . . .
H5 H 0.275238 0.330557 -0.089896 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5865(7) 0.4773(7) 0.0220(7) 0.0324(11) Uani 1 1 d . . . . .
C9 C 0.6325(5) 0.4270(5) 0.2964(5) 0.0343(9) Uani 1 1 d . . . . .
H9 H 0.529647 0.487943 0.315720 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4303(7) 0.2667(7) 0.1869(7) 0.0375(11) Uani 1 1 d . . . . .
H11A H 0.413121 0.163298 0.163527 0.045 Uiso 1 1 calc R U . . .
H11B H 0.329619 0.300784 0.238384 0.045 Uiso 1 1 calc R U . . .
N2 N 1.3335(5) 0.9319(5) 0.8691(6) 0.0336(9) Uani 1 1 d . . . . .
H2 H 1.421367 0.986096 0.870159 0.040 Uiso 1 1 calc R U . . .
C4 C 1.2357(6) 0.9401(6) 0.7408(6) 0.0334(11) Uani 1 1 d . . . . .
C13 C 0.4095(6) 0.4910(6) -0.2088(7) 0.0333(11) Uani 1 1 d . . . . .
C12 C 0.4618(6) 0.3779(6) 0.0422(6) 0.0301(10) Uani 1 1 d . . . . .
N3 N 0.9271(5) 0.8943(6) 0.3675(5) 0.0372(10) Uani 1 1 d . . . . .
H3A H 0.926980 0.970466 0.286364 0.045 Uiso 1 1 calc R U . . .
H3B H 0.821792 0.867135 0.390828 0.045 Uiso 1 1 calc R U . . .
H3C H 0.987951 0.811883 0.345742 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5827(6) 0.2611(5) 0.2914(5) 0.0409(9) Uani 1 1 d . . . . .
H10A H 0.554507 0.208990 0.394142 0.049 Uiso 1 1 calc R U . . .
H10B H 0.676198 0.202726 0.252249 0.049 Uiso 1 1 calc R U . . .
C5 C 1.2817(6) 0.8338(6) 0.9909(7) 0.0318(11) Uani 1 1 d . . . . .
N1 N 1.3561(6) 0.8063(7) 1.1258(6) 0.0428(11) Uani 1 1 d . . . . .
H1A H 1.445710 0.853863 1.139767 0.051 Uiso 1 1 calc R U . . .
H1B H 1.314910 0.740776 1.199690 0.051 Uiso 1 1 calc R U . . .
C6 C 1.1033(7) 0.8474(6) 0.7635(7) 0.0334(11) Uani 1 1 d . . . . .
C2 C 1.1866(5) 0.9811(6) 0.4625(5) 0.0396(9) Uani 1 1 d . . . . .
H2A H 1.244000 0.885226 0.442849 0.048 Uiso 1 1 calc R U . . .
H2B H 1.193514 1.057793 0.369342 0.048 Uiso 1 1 calc R U . . .
C3 C 1.2765(8) 1.0403(8) 0.5903(7) 0.0415(12) Uani 1 1 d . . . . .
H3D H 1.397326 1.036329 0.571499 0.050 Uiso 1 1 calc R U . . .
H3E H 1.240325 1.148092 0.593113 0.050 Uiso 1 1 calc R U . . .
C15 C 0.7067(6) 0.5030(6) 0.1414(6) 0.0365(11) Uani 1 1 d . . . . .
H15A H 0.718871 0.613950 0.139491 0.044 Uiso 1 1 calc R U . . .
H15B H 0.816581 0.455145 0.123742 0.044 Uiso 1 1 calc R U . . .
C8 C 1.0018(5) 0.9500(5) 0.5005(5) 0.0336(9) Uani 1 1 d . . . . .
H8 H 0.942519 1.047560 0.516607 0.040 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
Cu1 Cl4 2.2492(15) . ?
Cu1 Cl3 2.2761(17) . ?
Cu1 Cl2 2.2531(14) . ?
Cu1 Cl1 2.2536(18) . ?
S1 C5 1.730(6) . ?
S1 C6 1.746(6) . ?
S2 C14 1.758(6) . ?
S2 C13 1.735(6) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C9 1.493(6) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C13 1.303(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.497(8) . ?
C7 C8 1.537(7) . ?
N5 H5 0.8600 . ?
N5 C13 1.339(8) . ?
N5 C12 1.402(7) . ?
C14 C12 1.333(7) . ?
C14 C15 1.486(8) . ?
C9 H9 0.9800 . ?
C9 C10 1.519(6) . ?
C9 C15 1.534(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.491(8) . ?
C11 C10 1.530(7) . ?
N2 H2 0.8600 . ?
N2 C4 1.377(7) . ?
N2 C5 1.326(8) . ?
C4 C6 1.345(7) . ?
C4 C3 1.499(8) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C8 1.485(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 N1 1.321(7) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.518(7) . ?
C2 C8 1.524(6) . ?
C3 H3D 0.9700 . ?
C3 H3E 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C8 H8 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
Cl4 Cu1 Cl3 91.31(6) . . ?
Cl4 Cu1 Cl2 175.58(8) . . ?
Cl4 Cu1 Cl1 90.00(6) . . ?
Cl2 Cu1 Cl3 88.96(6) . . ?
Cl1 Cu1 Cl3 175.18(10) . . ?
Cl1 Cu1 Cl2 90.09(7) . . ?
C5 S1 C6 90.3(3) . . ?
C13 S2 C14 90.6(3) . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C9 N4 H4A 109.5 . . ?
C9 N4 H4B 109.5 . . ?
C9 N4 H4C 109.5 . . ?
H6A N6 H6B 120.0 . . ?
C13 N6 H6A 120.0 . . ?
C13 N6 H6B 120.0 . . ?
H7A C7 H7B 108.2 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C6 C7 C8 109.7(4) . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C13 N5 H5 122.7 . . ?
C13 N5 C12 114.6(4) . . ?
C12 N5 H5 122.7 . . ?
C12 C14 S2 111.0(4) . . ?
C12 C14 C15 125.8(5) . . ?
C15 C14 S2 123.1(4) . . ?
N4 C9 H9 107.5 . . ?
N4 C9 C10 113.1(4) . . ?
N4 C9 C15 109.9(4) . . ?
C10 C9 H9 107.5 . . ?
C10 C9 C15 111.1(4) . . ?
C15 C9 H9 107.5 . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C12 C11 C10 108.8(4) . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C4 N2 H2 122.6 . . ?
C5 N2 H2 122.6 . . ?
C5 N2 C4 114.7(4) . . ?
N2 C4 C3 122.8(5) . . ?
C6 C4 N2 113.3(5) . . ?
C6 C4 C3 123.8(5) . . ?
N6 C13 S2 123.5(5) . . ?
N6 C13 N5 125.8(5) . . ?
N5 C13 S2 110.7(4) . . ?
N5 C12 C11 122.5(5) . . ?
C14 C12 N5 113.1(5) . . ?
C14 C12 C11 124.4(5) . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C8 N3 H3A 109.5 . . ?
C8 N3 H3B 109.5 . . ?
C8 N3 H3C 109.5 . . ?
C9 C10 C11 109.1(4) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C5 S1 111.1(4) . . ?
N1 C5 S1 123.6(5) . . ?
N1 C5 N2 125.3(5) . . ?
C5 N1 H1A 120.0 . . ?
C5 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C7 C6 S1 123.5(4) . . ?
C4 C6 S1 110.6(4) . . ?
C4 C6 C7 125.8(5) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C3 C2 C8 113.0(4) . . ?
C8 C2 H2A 109.0 . . ?
C8 C2 H2B 109.0 . . ?
C4 C3 C2 109.1(5) . . ?
C4 C3 H3D 109.9 . . ?
C4 C3 H3E 109.9 . . ?
C2 C3 H3D 109.9 . . ?
C2 C3 H3E 109.9 . . ?
H3D C3 H3E 108.3 . . ?
C14 C15 C9 106.5(4) . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
C9 C15 H15A 110.4 . . ?
C9 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C7 C8 H8 109.2 . . ?
N3 C8 C7 108.6(4) . . ?
N3 C8 C2 108.1(4) . . ?
N3 C8 H8 109.2 . . ?
C2 C8 C7 112.5(4) . . ?
C2 C8 H8 109.2 . . ?

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
S2 C14 C12 N5 -0.8(6) . . . . ?
S2 C14 C12 C11 179.0(4) . . . . ?
S2 C14 C15 C9 161.8(4) . . . . ?
N4 C9 C10 C11 166.6(4) . . . . ?
N4 C9 C15 C14 175.6(4) . . . . ?
C14 S2 C13 N6 -179.1(5) . . . . ?
C14 S2 C13 N5 0.4(4) . . . . ?
N2 C4 C6 S1 -0.9(6) . . . . ?
N2 C4 C6 C7 -176.9(5) . . . . ?
N2 C4 C3 C2 159.8(5) . . . . ?
C4 N2 C5 S1 -0.1(5) . . . . ?
C4 N2 C5 N1 179.6(5) . . . . ?
C13 S2 C14 C12 0.2(4) . . . . ?
C13 S2 C14 C15 -176.2(5) . . . . ?
C13 N5 C12 C14 1.1(6) . . . . ?
C13 N5 C12 C11 -178.6(5) . . . . ?
C12 N5 C13 S2 -0.9(6) . . . . ?
C12 N5 C13 N6 178.6(5) . . . . ?
C12 C14 C15 C9 -14.1(7) . . . . ?
C12 C11 C10 C9 46.5(6) . . . . ?
C10 C9 C15 C14 49.7(6) . . . . ?
C10 C11 C12 N5 167.7(4) . . . . ?
C10 C11 C12 C14 -12.0(8) . . . . ?
C5 S1 C6 C7 176.8(5) . . . . ?
C5 S1 C6 C4 0.7(4) . . . . ?
C5 N2 C4 C6 0.7(6) . . . . ?
C5 N2 C4 C3 -178.0(5) . . . . ?
C6 S1 C5 N2 -0.4(4) . . . . ?
C6 S1 C5 N1 179.9(4) . . . . ?
C6 C7 C8 N3 159.5(4) . . . . ?
C6 C7 C8 C2 39.9(6) . . . . ?
C6 C4 C3 C2 -18.7(8) . . . . ?
C3 C4 C6 S1 177.8(4) . . . . ?
C3 C4 C6 C7 1.8(9) . . . . ?
C3 C2 C8 C7 -60.6(6) . . . . ?
C3 C2 C8 N3 179.5(5) . . . . ?
C15 C14 C12 N5 175.5(5) . . . . ?
C15 C14 C12 C11 -4.7(9) . . . . ?
C15 C9 C10 C11 -69.3(5) . . . . ?
C8 C7 C6 S1 172.3(4) . . . . ?
C8 C7 C6 C4 -12.1(8) . . . . ?
C8 C2 C3 C4 46.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90(3)
2 0.10(3)

####################################################################### 
# 
# 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_cu_gs_aa3_115a_400k_0m
_database_code_depnum_ccdc_archive 'CCDC 2329808'
loop_
_audit_author_name
_audit_author_address
'Ioannis Spanopoulos'
;University of South Florida
United States of America
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            (S-THBTD)2CuCl6
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Cu, 2(C7 H13 N3 S), 2(Cl)'
_chemical_formula_sum            'C14 H26 Cl6 Cu N6 S2'
_chemical_formula_weight         618.77
_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 0.0181 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'
Cl Cl 0.3639 0.7018 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.9476(10)
_cell_length_b                   8.8059(12)
_cell_length_c                   8.8600(11)
_cell_angle_alpha                79.779(7)
_cell_angle_beta                 89.351(7)
_cell_angle_gamma                88.008(7)
_cell_volume                     609.86(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8948
_cell_measurement_temperature    400.00
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      5.07
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    9.045
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0916 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.8349.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             315
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14694
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.470
_diffrn_reflns_theta_min         5.072
_diffrn_ambient_temperature      400.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.899
_reflns_Friedel_fraction_max     0.893
_reflns_number_gt                3594
_reflns_number_total             4245
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(4)
_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     265
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.056
_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)+(0.0544P)²+0.1575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.92(4)
 0.08(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C4(H4), C11(H11)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6A,H6B), C3(H3D,H3E), C12(H12A,H12B), C13(H13A,H13B),
 C5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2)
3.d X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N1(H1A,H1B)
3.e Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N6(H6C,H6D,H6E)
;
_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 1.15771(17) 0.84194(16) 1.10775(16) 0.0523(2) Uani 1 1 d . . . . .
S1 S 0.4196(2) 0.4175(2) 1.1640(2) 0.0612(5) Uani 1 1 d . . . . .
Cl2 Cl 0.9742(3) 0.8339(3) 0.9192(3) 0.0927(9) Uani 1 1 d . . . . .
Cl6 Cl -0.1160(3) 0.4331(3) -0.3341(3) 0.0735(6) Uani 1 1 d . . . . .
Cl3 Cl 1.2885(3) 1.0440(3) 0.9632(3) 0.0872(7) Uani 1 1 d . . . . .
S2 S -0.0980(2) 0.2602(2) 0.0507(2) 0.0601(5) Uani 1 1 d . . . . .
Cl5 Cl 0.4270(3) 0.2470(3) 0.5430(3) 0.0739(6) Uani 1 1 d . . . . .
Cl4 Cl 1.3551(3) 0.8354(3) 1.2886(3) 0.0894(8) Uani 1 1 d . . . . .
Cl1 Cl 1.0155(4) 0.6626(4) 1.2641(3) 0.1310(14) Uani 1 1 d . . . . .
C8 C -0.2763(11) 0.1701(10) 0.0103(11) 0.0546(19) Uani 1 1 d . . . . .
N4 N -0.3520(10) 0.1958(10) -0.1241(9) 0.071(2) Uani 1 1 d . . . . .
H4A H -0.442732 0.149072 -0.136519 0.085 Uiso 1 1 calc R U . . .
H4B H -0.310631 0.259244 -0.199276 0.085 Uiso 1 1 calc R U . . .
N5 N -0.3295(8) 0.0744(8) 0.1338(8) 0.0561(16) Uani 1 1 d . . . . .
H5 H -0.418190 0.021339 0.133016 0.067 Uiso 1 1 calc R U . . .
N3 N 0.2491(10) 0.5706(10) 0.5808(10) 0.082(2) Uani 1 1 d . . . . .
H3A H 0.285606 0.627390 0.494164 0.099 Uiso 1 1 calc R U . . .
H3B H 0.148536 0.607291 0.605143 0.099 Uiso 1 1 calc R U . . .
H3C H 0.240767 0.473182 0.568028 0.099 Uiso 1 1 calc R U . . .
C2 C 0.4190(11) 0.5240(10) 0.9768(10) 0.0535(18) Uani 1 1 d . . . . .
C4 C 0.3675(10) 0.5772(9) 0.7037(8) 0.0621(18) Uani 1 1 d . . . . .
H4 H 0.468265 0.516512 0.683446 0.074 Uiso 1 1 calc R U . . .
C10 C 0.0234(11) 0.1809(11) 0.3569(9) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.005757 0.282755 0.382857 0.073 Uiso 1 1 calc R U . . .
H10B H 0.136983 0.173394 0.317079 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5755(13) 0.7298(11) 0.8122(11) 0.067(2) Uani 1 1 d . . . . .
H6A H 0.674342 0.694523 0.761326 0.081 Uiso 1 1 calc R U . . .
H6B H 0.596352 0.831616 0.833986 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5437(10) 0.6214(9) 0.9576(9) 0.0519(19) Uani 1 1 d . . . . .
N2 N 0.6453(9) 0.6132(9) 1.0871(9) 0.0577(16) Uani 1 1 d . . . . .
H2 H 0.731919 0.668784 1.088705 0.069 Uiso 1 1 calc R U . . .
N6 N 0.0769(8) 0.1126(9) 0.6333(8) 0.0631(17) Uani 1 1 d . . . . .
H6C H 0.181616 0.141154 0.609648 0.076 Uiso 1 1 calc R U . . .
H6D H 0.078348 0.036981 0.714612 0.076 Uiso 1 1 calc R U . . .
H6E H 0.015901 0.192862 0.654715 0.076 Uiso 1 1 calc R U . . .
C14 C -0.2331(10) 0.0666(10) 0.2620(9) 0.056(2) Uani 1 1 d . . . . .
C3 C 0.2973(11) 0.5002(11) 0.8590(10) 0.063(2) Uani 1 1 d . . . . .
H3D H 0.188231 0.546388 0.877978 0.076 Uiso 1 1 calc R U . . .
H3E H 0.284181 0.390775 0.860838 0.076 Uiso 1 1 calc R U . . .
C12 C -0.1829(8) 0.0273(10) 0.5393(7) 0.0654(17) Uani 1 1 d . . . . .
H12A H -0.238858 0.122623 0.556187 0.078 Uiso 1 1 calc R U . . .
H12B H -0.190224 -0.047191 0.633753 0.078 Uiso 1 1 calc R U . . .
C9 C -0.1001(11) 0.1584(10) 0.2382(10) 0.055(2) Uani 1 1 d . . . . .
C13 C -0.2737(12) -0.0333(12) 0.4126(11) 0.067(2) Uani 1 1 d . . . . .
H13A H -0.237310 -0.139275 0.411127 0.081 Uiso 1 1 calc R U . . .
H13B H -0.394271 -0.030528 0.430754 0.081 Uiso 1 1 calc R U . . .
N1 N 0.6661(10) 0.4851(10) 1.3417(9) 0.075(2) Uani 1 1 d . . . . .
H1A H 0.752710 0.535459 1.358438 0.090 Uiso 1 1 calc R U . . .
H1B H 0.626125 0.417114 1.413751 0.090 Uiso 1 1 calc R U . . .
C5 C 0.4232(11) 0.7380(9) 0.7082(8) 0.076(2) Uani 1 1 d . . . . .
H5A H 0.332193 0.797145 0.746465 0.091 Uiso 1 1 calc R U . . .
H5B H 0.452056 0.789298 0.605539 0.091 Uiso 1 1 calc R U . . .
C11 C 0.0011(9) 0.0570(9) 0.5008(8) 0.0589(18) Uani 1 1 d . . . . .
H11 H 0.058840 -0.039374 0.485813 0.071 Uiso 1 1 calc R U . . .
C1 C 0.5955(11) 0.5116(10) 1.2072(10) 0.056(2) 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
Cu1 Cl2 2.242(3) . ?
Cu1 Cl3 2.276(3) . ?
Cu1 Cl4 2.247(3) . ?
Cu1 Cl1 2.237(3) . ?
S1 C2 1.754(10) . ?
S1 C1 1.730(9) . ?
S2 C8 1.719(9) . ?
S2 C9 1.742(9) . ?
C8 N4 1.320(11) . ?
C8 N5 1.332(12) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 H5 0.8600 . ?
N5 C14 1.367(10) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C4 1.458(11) . ?
C2 C7 1.324(11) . ?
C2 C3 1.477(13) . ?
C4 H4 0.9800 . ?
C4 C3 1.531(11) . ?
C4 C5 1.505(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.489(13) . ?
C10 C11 1.537(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.486(11) . ?
C6 C5 1.522(13) . ?
C7 N2 1.400(11) . ?
N2 H2 0.8600 . ?
N2 C1 1.330(12) . ?
N6 H6C 0.8900 . ?
N6 H6D 0.8900 . ?
N6 H6E 0.8900 . ?
N6 C11 1.490(10) . ?
C14 C9 1.345(10) . ?
C14 C13 1.500(12) . ?
C3 H3D 0.9700 . ?
C3 H3E 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.525(11) . ?
C12 C11 1.519(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.302(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C11 H11 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
Cl2 Cu1 Cl3 91.18(11) . . ?
Cl2 Cu1 Cl4 175.21(16) . . ?
Cl4 Cu1 Cl3 89.03(10) . . ?
Cl1 Cu1 Cl2 90.25(11) . . ?
Cl1 Cu1 Cl3 173.57(19) . . ?
Cl1 Cu1 Cl4 90.07(11) . . ?
C1 S1 C2 90.5(4) . . ?
C8 S2 C9 90.4(4) . . ?
N4 C8 S2 124.3(7) . . ?
N4 C8 N5 124.9(8) . . ?
N5 C8 S2 110.8(7) . . ?
C8 N4 H4A 120.0 . . ?
C8 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C8 N5 H5 122.4 . . ?
C8 N5 C14 115.2(7) . . ?
C14 N5 H5 122.4 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C4 N3 H3A 109.5 . . ?
C4 N3 H3B 109.5 . . ?
C4 N3 H3C 109.5 . . ?
C7 C2 S1 110.5(6) . . ?
C7 C2 C3 126.4(8) . . ?
C3 C2 S1 123.1(6) . . ?
N3 C4 H4 106.9 . . ?
N3 C4 C3 111.0(6) . . ?
N3 C4 C5 113.4(7) . . ?
C3 C4 H4 106.9 . . ?
C5 C4 H4 106.9 . . ?
C5 C4 C3 111.5(7) . . ?
H10A C10 H10B 108.2 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C9 C10 C11 109.5(6) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C7 C6 C5 109.4(7) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C2 C7 C6 123.6(8) . . ?
C2 C7 N2 114.0(7) . . ?
N2 C7 C6 122.4(8) . . ?
C7 N2 H2 123.1 . . ?
C1 N2 C7 113.8(7) . . ?
C1 N2 H2 123.1 . . ?
H6C N6 H6D 109.5 . . ?
H6C N6 H6E 109.5 . . ?
H6D N6 H6E 109.5 . . ?
C11 N6 H6C 109.5 . . ?
C11 N6 H6D 109.5 . . ?
C11 N6 H6E 109.5 . . ?
N5 C14 C13 123.1(7) . . ?
C9 C14 N5 112.7(7) . . ?
C9 C14 C13 124.2(7) . . ?
C2 C3 C4 107.0(7) . . ?
C2 C3 H3D 110.3 . . ?
C2 C3 H3E 110.3 . . ?
C4 C3 H3D 110.3 . . ?
C4 C3 H3E 110.3 . . ?
H3D C3 H3E 108.6 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C11 C12 C13 112.4(7) . . ?
C10 C9 S2 123.5(6) . . ?
C14 C9 S2 110.8(6) . . ?
C14 C9 C10 125.5(7) . . ?
C14 C13 C12 108.5(7) . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
C4 C5 C6 109.5(7) . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C10 C11 H11 109.5 . . ?
N6 C11 C10 108.3(7) . . ?
N6 C11 C12 107.5(6) . . ?
N6 C11 H11 109.5 . . ?
C12 C11 C10 112.4(6) . . ?
C12 C11 H11 109.5 . . ?
N2 C1 S1 111.2(7) . . ?
N1 C1 S1 123.2(7) . . ?
N1 C1 N2 125.7(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
S1 C2 C7 C6 -179.0(8) . . . . ?
S1 C2 C7 N2 1.4(10) . . . . ?
S1 C2 C3 C4 -163.8(6) . . . . ?
S2 C8 N5 C14 -0.9(10) . . . . ?
C8 S2 C9 C10 -177.3(8) . . . . ?
C8 S2 C9 C14 -1.4(8) . . . . ?
C8 N5 C14 C9 -0.2(11) . . . . ?
C8 N5 C14 C13 179.3(9) . . . . ?
N4 C8 N5 C14 -179.2(8) . . . . ?
N5 C14 C9 S2 1.1(10) . . . . ?
N5 C14 C9 C10 177.0(9) . . . . ?
N5 C14 C13 C12 -159.9(8) . . . . ?
N3 C4 C3 C2 -175.4(7) . . . . ?
N3 C4 C5 C6 -166.4(8) . . . . ?
C2 S1 C1 N2 -0.2(8) . . . . ?
C2 S1 C1 N1 179.1(8) . . . . ?
C2 C7 N2 C1 -1.6(11) . . . . ?
C6 C7 N2 C1 178.8(9) . . . . ?
C7 C2 C3 C4 13.9(14) . . . . ?
C7 C6 C5 C4 -46.7(11) . . . . ?
C7 N2 C1 S1 1.0(10) . . . . ?
C7 N2 C1 N1 -178.3(8) . . . . ?
C3 C2 C7 C6 3.1(16) . . . . ?
C3 C2 C7 N2 -176.5(9) . . . . ?
C3 C4 C5 C6 67.5(10) . . . . ?
C9 S2 C8 N4 179.6(7) . . . . ?
C9 S2 C8 N5 1.2(8) . . . . ?
C9 C10 C11 N6 -159.7(7) . . . . ?
C9 C10 C11 C12 -41.1(11) . . . . ?
C9 C14 C13 C12 19.6(14) . . . . ?
C13 C14 C9 S2 -178.4(8) . . . . ?
C13 C14 C9 C10 -2.6(17) . . . . ?
C13 C12 C11 C10 61.9(10) . . . . ?
C13 C12 C11 N6 -179.0(8) . . . . ?
C5 C4 C3 C2 -48.0(10) . . . . ?
C5 C6 C7 C2 13.5(14) . . . . ?
C5 C6 C7 N2 -166.9(7) . . . . ?
C11 C10 C9 S2 -171.8(7) . . . . ?
C11 C10 C9 C14 12.9(15) . . . . ?
C11 C12 C13 C14 -47.9(11) . . . . ?
C1 S1 C2 C7 -0.7(8) . . . . ?
C1 S1 C2 C3 177.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92(4)
2 0.08(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_cu_gs_aa3_115a_0m
_database_code_depnum_ccdc_archive 'CCDC 2329809'
loop_
_audit_author_name
_audit_author_address
'Ioannis Spanopoulos'
;University of South Florida
United States of America
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            (S-THBTD)2CuCl6
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Cu, 2(Cl), 2(C7 H13 N3 S)'
_chemical_formula_sum            'C14 H26 Cl6 Cu N6 S2'
_chemical_formula_weight         618.77
_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 0.0181 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'
Cl Cl 0.3639 0.7018 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.9251(6)
_cell_length_b                   8.5677(6)
_cell_length_c                   8.7377(7)
_cell_angle_alpha                81.219(2)
_cell_angle_beta                 88.198(2)
_cell_angle_gamma                86.916(2)
_cell_volume                     585.32(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.70
_cell_measurement_theta_min      5.23
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.484
_exptl_absorpt_coefficient_mu    9.424
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.7866.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             315
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14510
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.694
_diffrn_reflns_theta_min         5.230
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.866
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                3943
_reflns_number_total             3970
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.055
_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)+(0.0247P)²+0.3469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0616
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.81(2)
 0.19(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C4(H4), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C14(H14A,H14B), C10(H10A,H10B), C5(H5A,H5B), C9(H9A,
 H9B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5)
3.d X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N6(H6C,H6D)
3.e Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N3(H3C,H3D,H3E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 1.15696(10) 0.83987(10) 1.10591(10) 0.01537(13) Uani 1 1 d . . . . .
Cl6 Cl -0.12006(13) 0.43754(12) -0.33683(12) 0.0220(3) Uani 1 1 d . . . . .
S1 S 0.41851(13) 0.41528(12) 1.16468(12) 0.0171(2) Uani 1 1 d . . . . .
Cl2 Cl 0.97001(13) 0.83319(13) 0.91785(13) 0.0237(3) Uani 1 1 d . . . . .
Cl4 Cl 1.35402(13) 0.83476(13) 1.28758(12) 0.0219(2) Uani 1 1 d . . . . .
Cl1 Cl 1.02177(15) 0.64563(14) 1.25912(14) 0.0309(3) Uani 1 1 d . . . . .
Cl3 Cl 1.28635(13) 1.04589(13) 0.96136(13) 0.0228(3) Uani 1 1 d . . . . .
Cl5 Cl 0.42947(13) 0.23714(12) 0.53823(12) 0.0205(2) Uani 1 1 d . . . . .
S2 S -0.09847(13) 0.25799(12) 0.04502(12) 0.0172(2) Uani 1 1 d . . . . .
C12 C -0.2780(6) 0.1674(6) 0.0051(6) 0.0170(10) Uani 1 1 d . . . . .
N2 N 0.6417(5) 0.6167(5) 1.0863(5) 0.0169(8) Uani 1 1 d . . . . .
H2 H 0.729781 0.674744 1.087574 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4152(7) 0.5256(6) 0.9793(6) 0.0171(10) Uani 1 1 d . . . . .
N4 N 0.0773(5) 0.1064(5) 0.6305(5) 0.0199(8) Uani 1 1 d . . . . .
H4A H 0.186995 0.129206 0.607943 0.024 Uiso 1 1 calc R U . . .
H4B H 0.072464 0.030248 0.715241 0.024 Uiso 1 1 calc R U . . .
H4C H 0.017700 0.195081 0.650517 0.024 Uiso 1 1 calc R U . . .
N1 N 0.6664(5) 0.4831(5) 1.3421(5) 0.0218(9) Uani 1 1 d . . . . .
H1A H 0.754774 0.535551 1.358839 0.026 Uiso 1 1 calc R U . . .
H1B H 0.626933 0.411706 1.415881 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5396(6) 0.6258(5) 0.9585(6) 0.0149(9) Uani 1 1 d . . . . .
N5 N -0.3303(5) 0.0675(5) 0.1277(5) 0.0168(8) Uani 1 1 d . . . . .
H5 H -0.420677 0.012378 0.126641 0.020 Uiso 1 1 calc R U . . .
C3 C 0.2957(6) 0.4988(6) 0.8575(6) 0.0177(9) Uani 1 1 d . . . . .
H3A H 0.182427 0.547681 0.876725 0.021 Uiso 1 1 calc R U . . .
H3B H 0.284745 0.384209 0.857973 0.021 Uiso 1 1 calc R U . . .
N6 N -0.3538(5) 0.1960(5) -0.1302(5) 0.0200(8) Uani 1 1 d . . . . .
H6C H -0.445938 0.147486 -0.144124 0.024 Uiso 1 1 calc R U . . .
H6D H -0.311999 0.263619 -0.206134 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3698(5) 0.5754(5) 0.7022(5) 0.0193(8) Uani 1 1 d . . . . .
H4 H 0.475805 0.512853 0.681016 0.023 Uiso 1 1 calc R U . . .
N3 N 0.2500(5) 0.5651(5) 0.5744(5) 0.0210(9) Uani 1 1 d . . . . .
H3C H 0.274278 0.638781 0.491249 0.025 Uiso 1 1 calc R U . . .
H3D H 0.141951 0.583263 0.608207 0.025 Uiso 1 1 calc R U . . .
H3E H 0.261184 0.466914 0.546478 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5695(6) 0.7384(6) 0.8124(6) 0.0188(9) Uani 1 1 d . . . . .
H6A H 0.672610 0.703047 0.757887 0.023 Uiso 1 1 calc R U . . .
H6B H 0.586516 0.845087 0.837724 0.023 Uiso 1 1 calc R U . . .
C14 C 0.0267(6) 0.1734(6) 0.3518(6) 0.0196(10) Uani 1 1 d . . . . .
H14A H 0.008994 0.280685 0.380240 0.023 Uiso 1 1 calc R U . . .
H14B H 0.143238 0.162859 0.308985 0.023 Uiso 1 1 calc R U . . .
C10 C -0.2715(7) -0.0436(6) 0.4072(6) 0.0222(10) Uani 1 1 d . . . . .
H10A H -0.233056 -0.154703 0.402792 0.027 Uiso 1 1 calc R U . . .
H10B H -0.395194 -0.039739 0.427318 0.027 Uiso 1 1 calc R U . . .
C13 C -0.0971(7) 0.1511(6) 0.2331(6) 0.0175(10) Uani 1 1 d . . . . .
C5 C 0.4179(5) 0.7447(4) 0.7083(4) 0.0209(8) Uani 1 1 d . . . . .
H5A H 0.446913 0.798108 0.602823 0.025 Uiso 1 1 calc R U . . .
H5B H 0.321693 0.805152 0.749955 0.025 Uiso 1 1 calc R U . . .
C11 C -0.2305(6) 0.0577(6) 0.2573(6) 0.0178(10) Uani 1 1 d . . . . .
C9 C -0.1820(5) 0.0183(5) 0.5364(4) 0.0200(7) Uani 1 1 d . . . . .
H9A H -0.241044 0.118021 0.557064 0.024 Uiso 1 1 calc R U . . .
H9B H -0.189156 -0.059571 0.632230 0.024 Uiso 1 1 calc R U . . .
C1 C 0.5939(6) 0.5111(6) 1.2081(6) 0.0161(10) Uani 1 1 d . . . . .
C8 C 0.0036(5) 0.0485(5) 0.4964(4) 0.0171(8) Uani 1 1 d . . . . .
H8 H 0.064477 -0.052855 0.479125 0.021 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
Cu1 Cl2 2.2560(14) . ?
Cu1 Cl4 2.2557(13) . ?
Cu1 Cl1 2.2652(15) . ?
Cu1 Cl3 2.2792(15) . ?
S1 C2 1.747(6) . ?
S1 C1 1.732(5) . ?
S2 C12 1.727(6) . ?
S2 C13 1.755(5) . ?
C12 N5 1.335(6) . ?
C12 N6 1.327(7) . ?
N2 H2 0.8800 . ?
N2 C7 1.390(6) . ?
N2 C1 1.346(7) . ?
C2 C7 1.331(7) . ?
C2 C3 1.498(7) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N4 C8 1.488(6) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C1 1.305(7) . ?
C7 C6 1.498(7) . ?
N5 H5 0.8800 . ?
N5 C11 1.391(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.529(6) . ?
N6 H6C 0.8800 . ?
N6 H6D 0.8800 . ?
C4 H4 1.0000 . ?
C4 N3 1.504(6) . ?
C4 C5 1.529(5) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.523(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.490(8) . ?
C14 C8 1.539(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.494(7) . ?
C10 C9 1.527(6) . ?
C13 C11 1.352(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.528(5) . ?
C8 H8 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cu1 Cl4 176.38(6) . . ?
Cl2 Cu1 Cl1 89.80(5) . . ?
Cl2 Cu1 Cl3 91.28(5) . . ?
Cl4 Cu1 Cl1 90.14(5) . . ?
Cl4 Cu1 Cl3 88.99(5) . . ?
Cl1 Cu1 Cl3 176.48(7) . . ?
C1 S1 C2 90.5(2) . . ?
C12 S2 C13 90.5(2) . . ?
N5 C12 S2 111.3(4) . . ?
N6 C12 S2 123.7(4) . . ?
N6 C12 N5 125.0(5) . . ?
C7 N2 H2 123.0 . . ?
C1 N2 H2 123.0 . . ?
C1 N2 C7 114.0(4) . . ?
C7 C2 S1 111.2(4) . . ?
C7 C2 C3 125.4(5) . . ?
C3 C2 S1 123.3(4) . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C8 N4 H4A 109.5 . . ?
C8 N4 H4B 109.5 . . ?
C8 N4 H4C 109.5 . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
N2 C7 C6 122.3(5) . . ?
C2 C7 N2 113.6(4) . . ?
C2 C7 C6 124.1(5) . . ?
C12 N5 H5 122.7 . . ?
C12 N5 C11 114.6(4) . . ?
C11 N5 H5 122.7 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
C2 C3 C4 106.7(4) . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C12 N6 H6C 120.0 . . ?
C12 N6 H6D 120.0 . . ?
H6C N6 H6D 120.0 . . ?
C3 C4 H4 107.4 . . ?
N3 C4 C3 110.1(3) . . ?
N3 C4 H4 107.4 . . ?
N3 C4 C5 112.8(3) . . ?
C5 C4 C3 111.4(3) . . ?
C5 C4 H4 107.4 . . ?
C4 N3 H3C 109.5 . . ?
C4 N3 H3D 109.5 . . ?
C4 N3 H3E 109.5 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C7 C6 C5 109.6(4) . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C13 C14 C8 109.5(4) . . ?
C8 C14 H14A 109.8 . . ?
C8 C14 H14B 109.8 . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C11 C10 C9 108.4(4) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C14 C13 S2 123.6(4) . . ?
C11 C13 S2 110.6(4) . . ?
C11 C13 C14 125.6(4) . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
C6 C5 C4 108.4(3) . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
N5 C11 C10 122.6(5) . . ?
C13 C11 N5 112.9(4) . . ?
C13 C11 C10 124.5(5) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C8 C9 C10 112.6(3) . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
N2 C1 S1 110.8(4) . . ?
N1 C1 S1 123.4(4) . . ?
N1 C1 N2 125.8(5) . . ?
N4 C8 C14 108.5(4) . . ?
N4 C8 C9 107.8(3) . . ?
N4 C8 H8 109.3 . . ?
C14 C8 H8 109.3 . . ?
C9 C8 C14 112.7(3) . . ?
C9 C8 H8 109.3 . . ?

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 C2 C7 N2 0.9(5) . . . . ?
S1 C2 C7 C6 -179.2(4) . . . . ?
S1 C2 C3 C4 -161.2(3) . . . . ?
S2 C12 N5 C11 -0.4(5) . . . . ?
S2 C13 C11 N5 1.5(5) . . . . ?
S2 C13 C11 C10 -177.2(4) . . . . ?
C12 S2 C13 C14 -176.4(4) . . . . ?
C12 S2 C13 C11 -1.4(4) . . . . ?
C12 N5 C11 C10 178.0(4) . . . . ?
C12 N5 C11 C13 -0.7(6) . . . . ?
N2 C7 C6 C5 -168.4(4) . . . . ?
C2 S1 C1 N2 -0.5(3) . . . . ?
C2 S1 C1 N1 179.0(4) . . . . ?
C2 C7 C6 C5 11.8(7) . . . . ?
C2 C3 C4 N3 -175.5(4) . . . . ?
C2 C3 C4 C5 -49.7(5) . . . . ?
C7 N2 C1 S1 1.1(5) . . . . ?
C7 N2 C1 N1 -178.4(4) . . . . ?
C7 C2 C3 C4 13.3(6) . . . . ?
C7 C6 C5 C4 -46.4(5) . . . . ?
C3 C2 C7 N2 -174.2(4) . . . . ?
C3 C2 C7 C6 5.7(8) . . . . ?
C3 C4 C5 C6 69.4(5) . . . . ?
N6 C12 N5 C11 -179.7(4) . . . . ?
N3 C4 C5 C6 -166.3(4) . . . . ?
C14 C13 C11 N5 176.3(4) . . . . ?
C14 C13 C11 C10 -2.4(8) . . . . ?
C10 C9 C8 N4 -179.4(4) . . . . ?
C10 C9 C8 C14 61.0(5) . . . . ?
C13 S2 C12 N5 1.1(4) . . . . ?
C13 S2 C12 N6 -179.7(4) . . . . ?
C13 C14 C8 N4 -159.0(4) . . . . ?
C13 C14 C8 C9 -39.7(5) . . . . ?
C11 C10 C9 C8 -47.5(5) . . . . ?
C9 C10 C11 N5 -158.8(4) . . . . ?
C9 C10 C11 C13 19.8(7) . . . . ?
C1 S1 C2 C7 -0.3(4) . . . . ?
C1 S1 C2 C3 175.0(4) . . . . ?
C1 N2 C7 C2 -1.4(6) . . . . ?
C1 N2 C7 C6 178.8(4) . . . . ?
C8 C14 C13 S2 -173.9(3) . . . . ?
C8 C14 C13 C11 12.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.81(2)
2 0.19(2)

