# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

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

data_83309321_shelxt
_database_code_depnum_ccdc_archive 'CCDC 2085154'
loop_
_audit_author_name
_audit_author_address
'Paul Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2021-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3, 2(C26 H20 Cu N2 S4)'
_chemical_formula_sum            'C52 H40 Br3 Cu2 N4 S8'
_chemical_formula_weight         1344.17
_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 0.0030 0.0010 '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 -0.1750 2.4300 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.97000(14)
_cell_length_b                   12.38700(18)
_cell_length_c                   14.1003(2)
_cell_angle_alpha                101.2360(13)
_cell_angle_beta                 99.4480(15)
_cell_angle_gamma                96.4060(14)
_cell_volume                     1331.93(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9549
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      31.944
_cell_measurement_theta_min      1.447
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.212
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             671
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19132
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         26.571
_diffrn_reflns_theta_min         1.643
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Dectris Pilatus 2M'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'φ and ω rotation with 0.1 degree frames'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5191
_reflns_number_total             6039
_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       ?
_computing_data_collection       'GDA 8.44; generic data acquisition software'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.137
_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)+(0.0574P)²+1.0365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_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 0.46869(5) 0.94760(3) 0.13945(3) 0.02985(12) Uani 1 1 d . . . . .
Br2 Br 0.500000 1.000000 0.000000 0.04208(17) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.500000 0.500000 0.02181(15) Uani 1 2 d S T P . .
Cu2 Cu 0.000000 0.500000 0.500000 0.01846(14) Uani 1 2 d S T P . .
S1 S 0.71511(11) 0.58995(6) 0.62049(5) 0.01879(18) Uani 1 1 d . . . . .
S2 S 0.52104(11) 0.67066(6) 0.47038(5) 0.01874(18) Uani 1 1 d . . . . .
S3 S -0.01876(11) 0.36395(6) 0.58964(5) 0.01864(18) Uani 1 1 d . . . . .
S4 S 0.23242(10) 0.56467(6) 0.63015(5) 0.01709(17) Uani 1 1 d . . . . .
N1 N 0.7692(3) 0.8054(2) 0.61392(18) 0.0147(5) Uani 1 1 d . . . . .
N2 N 0.2156(4) 0.4287(2) 0.75680(18) 0.0164(5) Uani 1 1 d . . . . .
C1 C 0.6821(4) 0.7046(2) 0.5732(2) 0.0162(6) Uani 1 1 d . . . . .
C2 C 0.8819(4) 0.8201(2) 0.7092(2) 0.0152(6) Uani 1 1 d . . . . .
C3 C 1.0547(4) 0.8110(3) 0.7122(2) 0.0206(7) Uani 1 1 d . . . . .
H3 H 1.098569 0.797729 0.654476 0.025 Uiso 1 1 calc R . . . .
C4 C 1.1606(5) 0.8222(3) 0.8034(3) 0.0283(8) Uani 1 1 d . . . . .
H4 H 1.276419 0.815564 0.806859 0.034 Uiso 1 1 calc R . . . .
C5 C 1.0950(5) 0.8431(3) 0.8887(2) 0.0274(8) Uani 1 1 d . . . . .
H5 H 1.166844 0.850845 0.949448 0.033 Uiso 1 1 calc R . . . .
C6 C 0.9220(5) 0.8525(3) 0.8843(2) 0.0256(7) Uani 1 1 d . . . . .
H6 H 0.878599 0.866991 0.942059 0.031 Uiso 1 1 calc R . . . .
C7 C 0.8135(5) 0.8402(3) 0.7939(2) 0.0206(7) Uani 1 1 d . . . . .
H7 H 0.697250 0.845462 0.790400 0.025 Uiso 1 1 calc R . . . .
C8 C 0.7541(4) 0.8998(2) 0.5684(2) 0.0137(6) Uani 1 1 d . . . . .
C9 C 0.7809(4) 0.8924(3) 0.4731(2) 0.0185(6) Uani 1 1 d . . . . .
H9 H 0.809479 0.827507 0.438161 0.022 Uiso 1 1 calc R . . . .
C10 C 0.7642(4) 0.9841(3) 0.4300(2) 0.0210(7) Uani 1 1 d . . . . .
H10 H 0.779351 0.980114 0.365505 0.025 Uiso 1 1 calc R . . . .
C11 C 0.7250(5) 1.0814(3) 0.4839(2) 0.0218(7) Uani 1 1 d . . . . .
H11 H 0.713101 1.142253 0.455118 0.026 Uiso 1 1 calc R . . . .
C12 C 0.7035(4) 1.0882(3) 0.5806(2) 0.0206(7) Uani 1 1 d . . . . .
H12 H 0.679547 1.154164 0.616453 0.025 Uiso 1 1 calc R . . . .
C13 C 0.7175(4) 0.9975(2) 0.6240(2) 0.0185(6) Uani 1 1 d . . . . .
H13 H 0.702792 1.001647 0.688628 0.022 Uiso 1 1 calc R . . . .
C14 C 0.1519(4) 0.4497(2) 0.6693(2) 0.0152(6) Uani 1 1 d . . . . .
C15 C 0.1329(4) 0.3368(3) 0.7903(2) 0.0181(6) Uani 1 1 d . . . . .
C16 C 0.2054(5) 0.2402(3) 0.7880(2) 0.0211(7) Uani 1 1 d . . . . .
H16 H 0.307872 0.233809 0.765357 0.025 Uiso 1 1 calc R . . . .
C17 C 0.1225(5) 0.1523(3) 0.8200(2) 0.0230(7) Uani 1 1 d . . . . .
H17 H 0.170441 0.087116 0.819214 0.028 Uiso 1 1 calc R . . . .
C18 C -0.0295(5) 0.1620(3) 0.8528(2) 0.0249(7) Uani 1 1 d . . . . .
H18 H -0.084924 0.103091 0.873425 0.030 Uiso 1 1 calc R . . . .
C19 C -0.1003(5) 0.2600(3) 0.8551(3) 0.0324(8) Uani 1 1 d . . . . .
H19 H -0.202739 0.266813 0.877606 0.039 Uiso 1 1 calc R . . . .
C20 C -0.0177(5) 0.3480(3) 0.8237(3) 0.0277(8) Uani 1 1 d . . . . .
H20 H -0.064439 0.413690 0.825260 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3598(4) 0.5020(3) 0.8235(2) 0.0179(6) Uani 1 1 d . . . . .
C22 C 0.5252(5) 0.4949(3) 0.8080(3) 0.0331(9) Uani 1 1 d . . . . .
H22 H 0.545010 0.442570 0.755578 0.040 Uiso 1 1 calc R . . . .
C23 C 0.6621(5) 0.5669(4) 0.8717(3) 0.0395(10) Uani 1 1 d . . . . .
H23 H 0.773602 0.564674 0.860507 0.047 Uiso 1 1 calc R . . . .
C24 C 0.6323(5) 0.6417(3) 0.9517(2) 0.0285(8) Uani 1 1 d . . . . .
H24 H 0.724051 0.687548 0.995768 0.034 Uiso 1 1 calc R . . . .
C25 C 0.4686(6) 0.6479(3) 0.9657(3) 0.0399(10) Uani 1 1 d . . . . .
H25 H 0.449054 0.699784 1.018479 0.048 Uiso 1 1 calc R . . . .
C26 C 0.3299(5) 0.5778(3) 0.9022(3) 0.0359(9) Uani 1 1 d . . . . .
H26 H 0.218422 0.582040 0.912720 0.043 Uiso 1 1 calc R . . . .


_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 Br2 2.2298(4) . ?
Cu1 S1 2.2242(7) 2_666 ?
Cu1 S1 2.2242(7) . ?
Cu1 S2 2.2269(7) 2_666 ?
Cu1 S2 2.2269(7) . ?
Cu2 S3 2.3012(7) 2_566 ?
Cu2 S3 2.3012(7) . ?
Cu2 S4 2.3283(7) . ?
Cu2 S4 2.3282(7) 2_566 ?
S1 C1 1.710(3) . ?
S2 C1 1.719(3) . ?
S3 C14 1.718(3) . ?
S4 C14 1.721(3) . ?
N1 C1 1.330(4) . ?
N1 C2 1.454(3) . ?
N1 C8 1.446(4) . ?
N2 C14 1.341(4) . ?
N2 C15 1.448(4) . ?
N2 C21 1.452(4) . ?
C2 C3 1.388(5) . ?
C2 C7 1.384(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(4) . ?
C8 C13 1.396(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.397(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9300 . ?
C15 C16 1.382(5) . ?
C15 C20 1.371(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.399(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(5) . ?
C21 C26 1.379(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.359(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(6) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Br2 Br1 180.0 2_675 . ?
S1 Cu1 S1 180.0 . 2_666 ?
S1 Cu1 S2 78.71(3) . . ?
S1 Cu1 S2 101.29(3) 2_666 . ?
S1 Cu1 S2 101.29(3) . 2_666 ?
S1 Cu1 S2 78.71(3) 2_666 2_666 ?
S2 Cu1 S2 180.0 . 2_666 ?
S3 Cu2 S3 180.0 2_566 . ?
S3 Cu2 S4 77.93(3) 2_566 2_566 ?
S3 Cu2 S4 102.07(3) . 2_566 ?
S3 Cu2 S4 102.07(3) 2_566 . ?
S3 Cu2 S4 77.93(3) . . ?
S4 Cu2 S4 180.0 2_566 . ?
C1 S1 Cu1 85.39(10) . . ?
C1 S2 Cu1 85.09(10) . . ?
C14 S3 Cu2 83.49(10) . . ?
C14 S4 Cu2 82.59(10) . . ?
C1 N1 C2 117.7(2) . . ?
C1 N1 C8 122.9(2) . . ?
C8 N1 C2 119.4(2) . . ?
C14 N2 C15 120.4(3) . . ?
C14 N2 C21 121.1(3) . . ?
C15 N2 C21 118.3(2) . . ?
S1 C1 S2 110.77(17) . . ?
N1 C1 S1 123.0(2) . . ?
N1 C1 S2 126.2(2) . . ?
C3 C2 N1 118.8(3) . . ?
C7 C2 N1 119.2(3) . . ?
C7 C2 C3 121.9(3) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.5(3) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 118.7(3) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C9 C8 N1 119.8(3) . . ?
C9 C8 C13 121.8(3) . . ?
C13 C8 N1 118.4(3) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 120.8 . . ?
C12 C13 C8 118.4(3) . . ?
C12 C13 H13 120.8 . . ?
S3 C14 S4 115.69(16) . . ?
N2 C14 S3 121.7(2) . . ?
N2 C14 S4 122.6(2) . . ?
C16 C15 N2 120.1(3) . . ?
C20 C15 N2 118.5(3) . . ?
C20 C15 C16 121.3(3) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 119.4(3) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 N2 119.9(3) . . ?
C26 C21 N2 119.5(3) . . ?
C26 C21 C22 120.6(3) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 119.2(4) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 S2 -1.75(15) . . . . ?
Cu1 S1 C1 N1 176.8(3) . . . . ?
Cu1 S2 C1 S1 1.75(15) . . . . ?
Cu1 S2 C1 N1 -176.7(3) . . . . ?
Cu2 S3 C14 S4 -5.11(16) . . . . ?
Cu2 S3 C14 N2 173.9(3) . . . . ?
Cu2 S4 C14 S3 5.06(16) . . . . ?
Cu2 S4 C14 N2 -173.9(3) . . . . ?
N1 C2 C3 C4 -178.3(3) . . . . ?
N1 C2 C7 C6 179.0(3) . . . . ?
N1 C8 C9 C10 179.5(3) . . . . ?
N1 C8 C13 C12 179.8(3) . . . . ?
N2 C15 C16 C17 -179.5(3) . . . . ?
N2 C15 C20 C19 179.2(3) . . . . ?
N2 C21 C22 C23 179.1(3) . . . . ?
N2 C21 C26 C25 -179.9(4) . . . . ?
C1 N1 C2 C3 94.4(4) . . . . ?
C1 N1 C2 C7 -84.1(4) . . . . ?
C1 N1 C8 C9 -54.2(4) . . . . ?
C1 N1 C8 C13 127.7(3) . . . . ?
C2 N1 C1 S1 -7.6(4) . . . . ?
C2 N1 C1 S2 170.7(2) . . . . ?
C2 N1 C8 C9 126.9(3) . . . . ?
C2 N1 C8 C13 -51.2(4) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C2 C7 C6 0.5(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C5 C6 C7 C2 -0.9(5) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C8 N1 C1 S1 173.4(2) . . . . ?
C8 N1 C1 S2 -8.3(5) . . . . ?
C8 N1 C2 C3 -86.6(3) . . . . ?
C8 N1 C2 C7 94.9(3) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C9 C8 C13 C12 1.7(5) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C11 C12 C13 C8 0.2(5) . . . . ?
C13 C8 C9 C10 -2.5(5) . . . . ?
C14 N2 C15 C16 104.6(4) . . . . ?
C14 N2 C15 C20 -75.1(4) . . . . ?
C14 N2 C21 C22 -79.5(4) . . . . ?
C14 N2 C21 C26 100.9(4) . . . . ?
C15 N2 C14 S3 -4.9(4) . . . . ?
C15 N2 C14 S4 174.1(2) . . . . ?
C15 N2 C21 C22 105.3(4) . . . . ?
C15 N2 C21 C26 -74.3(4) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C15 C20 C19 -0.5(5) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
C18 C19 C20 C15 0.2(6) . . . . ?
C20 C15 C16 C17 0.2(5) . . . . ?
C21 N2 C14 S3 -179.9(2) . . . . ?
C21 N2 C14 S4 -1.0(4) . . . . ?
C21 N2 C15 C16 -80.2(4) . . . . ?
C21 N2 C15 C20 100.1(4) . . . . ?
C21 C22 C23 C24 2.4(6) . . . . ?
C22 C21 C26 C25 0.5(6) . . . . ?
C22 C23 C24 C25 -2.7(6) . . . . ?
C23 C24 C25 C26 1.8(6) . . . . ?
C24 C25 C26 C21 -0.7(7) . . . . ?
C26 C21 C22 C23 -1.3(6) . . . . ?

_shelx_SHELXL_version_number     2018/3
_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_83309123_shelxt
_database_code_depnum_ccdc_archive 'CCDC 2085155'
loop_
_audit_author_name
_audit_author_address
'Paul Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2021-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I3, 2(C18 H36 Cu N2 S4)'
_chemical_formula_sum            'C36 H72 Cu2 I3 N4 S8'
_chemical_formula_weight         1325.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4620 1.7350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.6269(3)
_cell_length_b                   18.1627(3)
_cell_length_c                   14.12980(15)
_cell_angle_alpha                90
_cell_angle_beta                 120.8970(9)
_cell_angle_gamma                90
_cell_volume                     5423.25(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16791
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.442
_cell_measurement_theta_min      1.426
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    2.700
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2644
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         26.571
_diffrn_reflns_theta_min         1.433
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Dectris Pilatus 2M'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'φ and ω rotation with 0.1 degree frames'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5664
_reflns_number_total             6219
_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       ?
_computing_data_collection       'GDA 8.44; generic data acquisition software'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         6219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.063
_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)+(0.0399P)²+14.6672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C11(H11A,H11B), C16(H16A,H16B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.86213(2) 0.54605(2) 0.13768(2) 0.04103(7) Uani 1 1 d . . . . .
I2 I 1.000000 0.55557(2) 0.250000 0.02740(7) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.500000 0.000000 0.02526(11) Uani 1 2 d S T P . .
Cu2 Cu 0.500000 0.57263(2) 0.250000 0.02475(10) Uani 1 2 d S T P . .
S1 S 0.58427(3) 0.42939(4) 0.09488(5) 0.02302(13) Uani 1 1 d . . . . .
S2 S 0.56840(3) 0.57896(4) 0.12612(5) 0.02242(13) Uani 1 1 d . . . . .
S3 S 0.44144(3) 0.47252(3) 0.14461(5) 0.02103(12) Uani 1 1 d . . . . .
S4 S 0.55495(3) 0.67217(4) 0.35973(5) 0.02519(13) Uani 1 1 d . . . . .
N1 N 0.67849(10) 0.50757(13) 0.26179(17) 0.0231(4) Uani 1 1 d . . . . .
N2 N 0.500000 0.34688(16) 0.250000 0.0204(6) Uani 1 2 d S T P . .
N3 N 0.500000 0.79802(17) 0.250000 0.0216(6) Uani 1 2 d S T P . .
C1 C 0.62043(12) 0.50593(14) 0.1751(2) 0.0216(5) Uani 1 1 d . . . . .
C2 C 0.71903(13) 0.44098(16) 0.2972(2) 0.0282(6) Uani 1 1 d . . . . .
H2A H 0.691373 0.396979 0.272225 0.034 Uiso 1 1 calc R . . . .
H2B H 0.744000 0.439876 0.378806 0.034 Uiso 1 1 calc R . . . .
C3 C 0.76462(14) 0.43556(18) 0.2542(2) 0.0326(6) Uani 1 1 d . . . . .
H3 H 0.790628 0.481523 0.275253 0.039 Uiso 1 1 calc R . . . .
C4 C 0.73093(15) 0.4265(2) 0.1288(3) 0.0369(7) Uani 1 1 d . . . . .
H4A H 0.704384 0.382286 0.106651 0.055 Uiso 1 1 calc GR . . . .
H4B H 0.762455 0.421717 0.106509 0.055 Uiso 1 1 calc GR . . . .
H4C H 0.704388 0.469748 0.092935 0.055 Uiso 1 1 calc GR . . . .
C5 C 0.80877(18) 0.3703(2) 0.3110(3) 0.0535(10) Uani 1 1 d . . . . .
H5A H 0.831409 0.377424 0.391069 0.080 Uiso 1 1 calc GR . . . .
H5B H 0.839336 0.366814 0.286354 0.080 Uiso 1 1 calc GR . . . .
H5C H 0.783894 0.324844 0.291889 0.080 Uiso 1 1 calc GR . . . .
C6 C 0.70118(13) 0.57266(16) 0.3352(2) 0.0280(6) Uani 1 1 d . . . . .
H6A H 0.717477 0.555973 0.411922 0.034 Uiso 1 1 calc R . . . .
H6B H 0.664703 0.605524 0.314808 0.034 Uiso 1 1 calc R . . . .
C7 C 0.75293(14) 0.61716(18) 0.3321(2) 0.0339(6) Uani 1 1 d . . . . .
H7 H 0.790769 0.584753 0.357540 0.041 Uiso 1 1 calc R . . . .
C8 C 0.73186(17) 0.64409(19) 0.2162(3) 0.0405(7) Uani 1 1 d . . . . .
H8A H 0.766450 0.671491 0.217269 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.694979 0.676335 0.190231 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.720599 0.601772 0.166540 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.77142(17) 0.6813(2) 0.4134(3) 0.0446(8) Uani 1 1 d . . . . .
H9A H 0.734312 0.712452 0.391612 0.067 Uiso 1 1 calc GR . . . .
H9B H 0.804646 0.710596 0.412642 0.067 Uiso 1 1 calc GR . . . .
H9C H 0.787126 0.662043 0.487769 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.500000 0.42032(19) 0.250000 0.0194(6) Uani 1 2 d S T P . .
C11 C 0.44724(13) 0.30576(14) 0.1594(2) 0.0251(5) Uani 1 1 d . . . . .
H11A H 0.461372 0.255076 0.157322 0.030 Uiso 1 1 calc R . . . .
H11B H 0.435061 0.329805 0.088313 0.030 Uiso 1 1 calc R . . . .
C12 C 0.38960(13) 0.30240(16) 0.1733(2) 0.0307(6) Uani 1 1 d . . . . .
H12 H 0.379246 0.353888 0.183767 0.037 Uiso 1 1 calc R . . . .
C13 C 0.40267(15) 0.25789(17) 0.2742(3) 0.0339(6) Uani 1 1 d . . . . .
H13A H 0.412483 0.206905 0.265679 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.365222 0.258751 0.281608 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.438699 0.279361 0.340288 0.051 Uiso 1 1 calc GR . . . .
C14 C 0.33260(18) 0.2719(2) 0.0687(3) 0.0557(10) Uani 1 1 d . . . . .
H14A H 0.321565 0.305300 0.006986 0.084 Uiso 1 1 calc GR . . . .
H14B H 0.296580 0.267413 0.079809 0.084 Uiso 1 1 calc GR . . . .
H14C H 0.343071 0.223288 0.052307 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.500000 0.7247(2) 0.250000 0.0228(7) Uani 1 2 d S T P . .
C16 C 0.54198(12) 0.84098(14) 0.3502(2) 0.0222(5) Uani 1 1 d . . . . .
H16A H 0.559897 0.882754 0.330079 0.027 Uiso 1 1 calc R . . . .
H16B H 0.577584 0.809345 0.402582 0.027 Uiso 1 1 calc R . . . .
C17 C 0.50797(13) 0.87090(15) 0.4076(2) 0.0262(5) Uani 1 1 d . . . . .
H17 H 0.475059 0.906785 0.356689 0.031 Uiso 1 1 calc R . . . .
C18 C 0.47523(14) 0.81047(17) 0.4348(3) 0.0337(6) Uani 1 1 d . . . . .
H18A H 0.442456 0.787404 0.366385 0.051 Uiso 1 1 calc GR . . . .
H18B H 0.455786 0.831850 0.474054 0.051 Uiso 1 1 calc GR . . . .
H18C H 0.506404 0.773298 0.481515 0.051 Uiso 1 1 calc GR . . . .
C19 C 0.55647(15) 0.91251(18) 0.5114(2) 0.0351(6) Uani 1 1 d . . . . .
H19A H 0.589006 0.878150 0.562741 0.053 Uiso 1 1 calc GR . . . .
H19B H 0.535112 0.934688 0.546901 0.053 Uiso 1 1 calc GR . . . .
H19C H 0.576271 0.951269 0.491085 0.053 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
I1 I2 2.9229(2) . ?
Cu1 S1 2.2117(6) . ?
Cu1 S1 2.2117(6) 5_665 ?
Cu1 S2 2.2332(6) . ?
Cu1 S2 2.2331(6) 5_665 ?
Cu2 S3 2.3234(7) . ?
Cu2 S3 2.3234(7) 2_655 ?
Cu2 S4 2.3129(7) 2_655 ?
Cu2 S4 2.3128(7) . ?
S1 C1 1.725(3) . ?
S2 C1 1.723(3) . ?
S3 C10 1.729(2) . ?
S4 C15 1.729(2) . ?
N1 C1 1.321(3) . ?
N1 C2 1.482(3) . ?
N1 C6 1.480(3) . ?
N2 C10 1.334(5) . ?
N2 C11 1.475(3) 2_655 ?
N2 C11 1.475(3) . ?
N3 C15 1.332(5) . ?
N3 C16 1.476(3) 2_655 ?
N3 C16 1.476(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.529(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.532(4) . ?
C3 C5 1.528(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.529(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.523(4) . ?
C7 C9 1.532(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.531(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.523(4) . ?
C12 C14 1.527(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.533(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.524(4) . ?
C17 C19 1.533(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 I2 I1 173.218(13) . 2_755 ?
S1 Cu1 S1 180.0 5_665 . ?
S1 Cu1 S2 78.47(2) 5_665 5_665 ?
S1 Cu1 S2 78.47(2) . . ?
S1 Cu1 S2 101.53(2) 5_665 . ?
S1 Cu1 S2 101.53(2) . 5_665 ?
S2 Cu1 S2 180.0 5_665 . ?
S3 Cu2 S3 77.01(3) . 2_655 ?
S4 Cu2 S3 176.75(2) 2_655 2_655 ?
S4 Cu2 S3 103.01(2) 2_655 . ?
S4 Cu2 S3 176.75(2) . . ?
S4 Cu2 S3 103.01(2) . 2_655 ?
S4 Cu2 S4 77.16(3) . 2_655 ?
C1 S1 Cu1 86.45(9) . . ?
C1 S2 Cu1 85.81(9) . . ?
C10 S3 Cu2 84.74(10) . . ?
C15 S4 Cu2 84.88(10) . . ?
C1 N1 C2 121.0(2) . . ?
C1 N1 C6 120.4(2) . . ?
C6 N1 C2 118.0(2) . . ?
C10 N2 C11 120.41(14) . . ?
C10 N2 C11 120.41(14) . 2_655 ?
C11 N2 C11 119.2(3) . 2_655 ?
C15 N3 C16 121.91(14) . 2_655 ?
C15 N3 C16 121.91(14) . . ?
C16 N3 C16 116.2(3) . 2_655 ?
S2 C1 S1 109.26(14) . . ?
N1 C1 S1 125.1(2) . . ?
N1 C1 S2 125.6(2) . . ?
N1 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
N1 C2 C3 115.0(2) . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C2 C3 H3 108.5 . . ?
C2 C3 C4 113.2(2) . . ?
C4 C3 H3 108.5 . . ?
C5 C3 C2 108.1(3) . . ?
C5 C3 H3 108.5 . . ?
C5 C3 C4 109.9(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 108.5 . . ?
N1 C6 H6B 108.5 . . ?
N1 C6 C7 115.0(2) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C6 C7 H7 108.4 . . ?
C6 C7 C9 108.2(3) . . ?
C8 C7 C6 111.8(2) . . ?
C8 C7 H7 108.4 . . ?
C8 C7 C9 111.6(3) . . ?
C9 C7 H7 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S3 C10 S3 113.5(2) . 2_655 ?
N2 C10 S3 123.24(10) . . ?
N2 C10 S3 123.24(10) . 2_655 ?
N2 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
N2 C11 C12 111.7(2) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12 107.8 . . ?
C13 C12 C11 112.2(2) . . ?
C13 C12 H12 107.8 . . ?
C13 C12 C14 111.1(3) . . ?
C14 C12 C11 110.0(3) . . ?
C14 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S4 C15 S4 113.1(2) 2_655 . ?
N3 C15 S4 123.46(10) . . ?
N3 C15 S4 123.46(10) . 2_655 ?
N3 C16 H16A 109.0 . . ?
N3 C16 H16B 109.0 . . ?
N3 C16 C17 113.00(19) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17 108.2 . . ?
C16 C17 C19 108.2(2) . . ?
C18 C17 C16 112.4(2) . . ?
C18 C17 H17 108.2 . . ?
C18 C17 C19 111.5(2) . . ?
C19 C17 H17 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 S2 -0.61(11) . . . . ?
Cu1 S1 C1 N1 178.2(2) . . . . ?
Cu1 S2 C1 S1 0.60(11) . . . . ?
Cu1 S2 C1 N1 -178.2(2) . . . . ?
Cu2 S3 C10 S3 -0.002(0) . . . 2_655 ?
Cu2 S3 C10 N2 180.000(0) . . . . ?
Cu2 S4 C15 S4 -0.004(1) . . . 2_655 ?
Cu2 S4 C15 N3 180.000(1) . . . . ?
N1 C2 C3 C4 -65.9(3) . . . . ?
N1 C2 C3 C5 172.1(3) . . . . ?
N1 C6 C7 C8 57.5(3) . . . . ?
N1 C6 C7 C9 -179.2(2) . . . . ?
N2 C11 C12 C13 -65.9(3) . . . . ?
N2 C11 C12 C14 169.9(3) . . . . ?
N3 C16 C17 C18 55.0(3) . . . . ?
N3 C16 C17 C19 178.5(2) . . . . ?
C1 N1 C2 C3 95.8(3) . . . . ?
C1 N1 C6 C7 -112.0(3) . . . . ?
C2 N1 C1 S1 0.9(3) . . . . ?
C2 N1 C1 S2 179.46(19) . . . . ?
C2 N1 C6 C7 76.7(3) . . . . ?
C6 N1 C1 S1 -170.13(19) . . . . ?
C6 N1 C1 S2 8.5(3) . . . . ?
C6 N1 C2 C3 -93.0(3) . . . . ?
C10 N2 C11 C12 -79.4(2) . . . . ?
C11 N2 C10 S3 177.63(13) 2_655 . . . ?
C11 N2 C10 S3 -2.37(13) . . . . ?
C11 N2 C10 S3 177.63(13) . . . 2_655 ?
C11 N2 C10 S3 -2.37(13) 2_655 . . 2_655 ?
C11 N2 C11 C12 100.6(2) 2_655 . . . ?
C15 N3 C16 C17 -100.92(19) . . . . ?
C16 N3 C15 S4 171.45(12) 2_655 . . . ?
C16 N3 C15 S4 -8.55(12) . . . . ?
C16 N3 C15 S4 -8.54(12) 2_655 . . 2_655 ?
C16 N3 C15 S4 171.45(12) . . . 2_655 ?
C16 N3 C16 C17 79.08(19) 2_655 . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
