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

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

data_ligand
_database_code_depnum_ccdc_archive 'CCDC 2242123'
loop_
_audit_author_name
_audit_author_address
'Dr. Abhinav Raghuvanshi'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2023-02-15 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_audit_creation_date             2022-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 N S4'
_chemical_formula_sum            'C26 H27 N S4'
_chemical_formula_weight         481.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40N4S4Cu4Cl4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4824(7)
_cell_length_b                   19.6385(9)
_cell_length_c                   11.7588(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.691(7)
_cell_angle_gamma                90
_cell_volume                     2463.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5510
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4700
_cell_measurement_theta_min      3.2790
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20559
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.291
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  21.00   0.75   15.00    --   18.09-106.00-151.00   36
  2  ω    -64.00 -25.75   0.75   15.00    --  -19.42 106.00 -52.00   51
  3  ω    -54.00  43.50   0.75   15.00    --   18.09 -37.00-180.00  130
  4  ω     39.00  65.25   0.75   15.00    --   18.09 178.00-150.00   35
  5  ω    -11.00  79.00   0.75   15.00    --   18.09  77.00  60.00  120
  6  ω     22.00  54.25   0.75   15.00    --   18.09 -99.00-120.00   43
  7  ω     -8.00  34.00   0.75   15.00    --   18.09  77.00-180.00   56
  8  ω     47.00  87.50   0.75   15.00    --   18.09  77.00-180.00   54
  9  ω     41.00  68.00   0.75   15.00    --   18.09-178.00  60.00   36
 10  ω    -54.00  42.00   0.75   15.00    --   18.09 -37.00 -90.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0307273000
_diffrn_orient_matrix_UB_12      -0.0055982000
_diffrn_orient_matrix_UB_13      0.0415899000
_diffrn_orient_matrix_UB_21      -0.0088158000
_diffrn_orient_matrix_UB_22      -0.0347175000
_diffrn_orient_matrix_UB_23      -0.0177658000
_diffrn_orient_matrix_UB_31      0.0582872000
_diffrn_orient_matrix_UB_32      -0.0081797000
_diffrn_orient_matrix_UB_33      0.0466040000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2849
_reflns_number_total             4320
_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       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.049
_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)+(0.0562P)²+0.4532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1477
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C24(H24A,H24B), C22(H22A,H22B), C20(H20A,
 H20B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C17(H17), C5(H5), C15(H15), C6(H6), C8(H8), C2(H2),
 C18(H18), C12(H12), C9(H9), C11(H11), C10(H10)
;
_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
S1 S 0.02116(8) 0.66630(5) 0.43561(9) 0.0604(3) Uani 1 1 d . . . . .
S3 S 0.74103(8) 0.47428(5) 0.13634(9) 0.0593(3) Uani 1 1 d . . . . .
S2 S -0.07522(9) 0.64581(5) 0.16108(9) 0.0674(3) Uani 1 1 d . . . . .
S4 S 0.72868(10) 0.32101(5) 0.10907(11) 0.0749(4) Uani 1 1 d . . . . .
N1 N 0.3559(2) 0.40739(12) 0.4045(2) 0.0449(6) Uani 1 1 d . . . . .
C13 C 0.4277(3) 0.40101(14) 0.3296(3) 0.0395(7) Uani 1 1 d . . . . .
C4 C 0.0675(3) 0.55368(15) 0.3291(3) 0.0402(7) Uani 1 1 d . . . . .
C1 C 0.2565(3) 0.45694(15) 0.3732(3) 0.0403(7) Uani 1 1 d . . . . .
C14 C 0.5565(3) 0.39073(15) 0.3786(3) 0.0438(8) Uani 1 1 d . . . . .
H14 H 0.5972 0.3852 0.4626 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0528(3) 0.48922(15) 0.3674(3) 0.0437(8) Uani 1 1 d . . . . .
H3 H -0.0205 0.4779 0.3793 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3987(3) 0.38084(15) 0.5252(3) 0.0385(7) Uani 1 1 d . . . . .
C17 C 0.4387(3) 0.40563(15) 0.1291(3) 0.0463(8) Uani 1 1 d . . . . .
H17 H 0.3984 0.4105 0.0449 0.056 Uiso 1 1 calc R U . . .
C5 C 0.1771(3) 0.56906(15) 0.3106(3) 0.0445(8) Uani 1 1 d . . . . .
H5 H 0.1873 0.6122 0.2828 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5675(3) 0.39734(14) 0.1786(3) 0.0409(7) Uani 1 1 d . . . . .
C15 C 0.6245(3) 0.38861(15) 0.3033(3) 0.0450(8) Uani 1 1 d . . . . .
H15 H 0.7105 0.3811 0.3374 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2710(3) 0.52157(15) 0.3327(3) 0.0442(8) Uani 1 1 d . . . . .
H6 H 0.3442 0.5328 0.3204 0.053 Uiso 1 1 calc R U . . .
C19 C -0.0338(3) 0.60663(15) 0.3097(3) 0.0438(8) Uani 1 1 d . . . . .
H19 H -0.1084 0.5837 0.3129 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3953(3) 0.41987(16) 0.6215(3) 0.0458(8) Uani 1 1 d . . . . .
H8 H 0.3650 0.4642 0.6074 0.055 Uiso 1 1 calc R U . . .
C2 C 0.1467(3) 0.44080(16) 0.3884(3) 0.0464(8) Uani 1 1 d . . . . .
H2 H 0.1351 0.3971 0.4129 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3695(3) 0.40677(15) 0.2032(3) 0.0447(8) Uani 1 1 d . . . . .
H18 H 0.2828 0.4114 0.1682 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6430(3) 0.39932(15) 0.0968(3) 0.0476(8) Uani 1 1 d . . . . .
H23 H 0.5845 0.4041 0.0119 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4441(3) 0.31495(15) 0.5488(3) 0.0498(8) Uani 1 1 d . . . . .
H12 H 0.4468 0.2878 0.4851 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4366(3) 0.39359(18) 0.7387(3) 0.0550(9) Uani 1 1 d . . . . .
H9 H 0.4337 0.4204 0.8028 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4853(3) 0.28943(17) 0.6663(4) 0.0594(10) Uani 1 1 d . . . . .
H11 H 0.5161 0.2452 0.6814 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4814(3) 0.32880(19) 0.7612(4) 0.0594(9) Uani 1 1 d . . . . .
H10 H 0.5092 0.3114 0.8403 0.071 Uiso 1 1 calc R U . . .
C25 C 0.8930(3) 0.4012(2) 0.0423(4) 0.0729(11) Uani 1 1 d . . . . .
H25A H 0.9503 0.3964 0.1265 0.087 Uiso 1 1 calc R U . . .
H25B H 0.9425 0.4037 -0.0090 0.087 Uiso 1 1 calc R U . . .
C26 C 0.8090(4) 0.33942(19) 0.0065(4) 0.0718(11) Uani 1 1 d . . . . .
H26A H 0.8591 0.3002 0.0036 0.086 Uiso 1 1 calc R U . . .
H26B H 0.7471 0.3463 -0.0751 0.086 Uiso 1 1 calc R U . . .
C24 C 0.8202(4) 0.46633(19) 0.0295(4) 0.0721(11) Uani 1 1 d . . . . .
H24A H 0.7584 0.4691 -0.0531 0.086 Uiso 1 1 calc R U . . .
H24B H 0.8771 0.5045 0.0411 0.086 Uiso 1 1 calc R U . . .
C22 C -0.1941(4) 0.7045(2) 0.1662(4) 0.0763(12) Uani 1 1 d . . . . .
H22A H -0.2258 0.7294 0.0896 0.092 Uiso 1 1 calc R U . . .
H22B H -0.2632 0.6786 0.1730 0.092 Uiso 1 1 calc R U . . .
C20 C -0.1136(4) 0.72246(19) 0.3938(4) 0.0738(12) Uani 1 1 d . . . . .
H20A H -0.1846 0.6968 0.3965 0.089 Uiso 1 1 calc R U . . .
H20B H -0.0961 0.7583 0.4545 0.089 Uiso 1 1 calc R U . . .
C21 C -0.1497(4) 0.7546(2) 0.2697(5) 0.0910(15) Uani 1 1 d . . . . .
H21A H -0.0779 0.7789 0.2655 0.109 Uiso 1 1 calc R U . . .
H21B H -0.2156 0.7876 0.2596 0.109 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C19 1.809(3) . ?
S1 C20 1.814(4) . ?
S3 C23 1.806(3) . ?
S3 C24 1.809(4) . ?
S2 C19 1.805(3) . ?
S2 C22 1.804(3) . ?
S4 C23 1.803(3) . ?
S4 C26 1.805(4) . ?
N1 C13 1.417(4) . ?
N1 C1 1.440(3) . ?
N1 C7 1.418(4) . ?
C13 C14 1.390(4) . ?
C13 C18 1.391(4) . ?
C4 C3 1.375(4) . ?
C4 C5 1.388(4) . ?
C4 C19 1.514(4) . ?
C1 C6 1.387(4) . ?
C1 C2 1.375(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.389(4) . ?
C7 C8 1.380(4) . ?
C7 C12 1.384(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(4) . ?
C17 C18 1.379(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(4) . ?
C16 C15 1.377(4) . ?
C16 C23 1.515(4) . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C19 H19 0.9800 . ?
C8 H8 0.9300 . ?
C8 C9 1.381(4) . ?
C2 H2 0.9300 . ?
C18 H18 0.9300 . ?
C23 H23 0.9800 . ?
C12 H12 0.9300 . ?
C12 C11 1.379(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.372(5) . ?
C10 H10 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.510(5) . ?
C25 C24 1.505(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.500(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.500(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 S1 C20 99.61(17) . . ?
C23 S3 C24 100.14(16) . . ?
C22 S2 C19 99.87(17) . . ?
C23 S4 C26 100.02(16) . . ?
C13 N1 C1 119.2(2) . . ?
C13 N1 C7 121.5(2) . . ?
C7 N1 C1 117.0(2) . . ?
C14 C13 N1 122.0(3) . . ?
C14 C13 C18 118.2(3) . . ?
C18 C13 N1 119.8(3) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C19 120.1(3) . . ?
C5 C4 C19 121.2(3) . . ?
C6 C1 N1 121.5(3) . . ?
C2 C1 N1 119.3(3) . . ?
C2 C1 C6 119.2(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C2 C3 H3 119.7 . . ?
C8 C7 N1 120.8(3) . . ?
C8 C7 C12 118.5(3) . . ?
C12 C7 N1 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C17 C16 C23 120.2(3) . . ?
C15 C16 C17 118.4(3) . . ?
C15 C16 C23 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
S1 C19 H19 108.2 . . ?
S2 C19 S1 113.80(16) . . ?
S2 C19 H19 108.2 . . ?
C4 C19 S1 107.8(2) . . ?
C4 C19 S2 110.6(2) . . ?
C4 C19 H19 108.2 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
S3 C23 H23 108.2 . . ?
S4 C23 S3 113.89(16) . . ?
S4 C23 H23 108.2 . . ?
C16 C23 S3 107.8(2) . . ?
C16 C23 S4 110.5(2) . . ?
C16 C23 H23 108.2 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C24 C25 C26 112.4(3) . . ?
S4 C26 H26A 108.8 . . ?
S4 C26 H26B 108.8 . . ?
C25 C26 S4 114.0(3) . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.6 . . ?
S3 C24 H24A 108.7 . . ?
S3 C24 H24B 108.7 . . ?
C25 C24 S3 114.0(3) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
S2 C22 H22A 108.7 . . ?
S2 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C21 C22 S2 114.3(3) . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
S1 C20 H20A 108.5 . . ?
S1 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 S1 114.9(3) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 C22 113.7(3) . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C20 C21 C22 65.3(4) . . . . ?
S2 C22 C21 C20 -65.8(4) . . . . ?
N1 C13 C14 C15 -176.3(3) . . . . ?
N1 C13 C18 C17 175.3(3) . . . . ?
N1 C1 C6 C5 -176.0(3) . . . . ?
N1 C1 C2 C3 175.3(3) . . . . ?
N1 C7 C8 C9 179.7(3) . . . . ?
N1 C7 C12 C11 -179.9(3) . . . . ?
C13 N1 C1 C6 -41.4(4) . . . . ?
C13 N1 C1 C2 141.3(3) . . . . ?
C13 N1 C7 C8 132.1(3) . . . . ?
C13 N1 C7 C12 -48.4(4) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C4 C3 C2 C1 1.1(5) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C1 N1 C13 C14 140.0(3) . . . . ?
C1 N1 C13 C18 -38.4(4) . . . . ?
C1 N1 C7 C8 -30.7(4) . . . . ?
C1 N1 C7 C12 148.8(3) . . . . ?
C14 C13 C18 C17 -3.1(5) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C3 C4 C19 S1 105.7(3) . . . . ?
C3 C4 C19 S2 -129.3(3) . . . . ?
C7 N1 C13 C14 -22.5(4) . . . . ?
C7 N1 C13 C18 159.1(3) . . . . ?
C7 N1 C1 C6 121.9(3) . . . . ?
C7 N1 C1 C2 -55.4(4) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C7 C12 C11 C10 0.3(5) . . . . ?
C17 C16 C15 C14 -2.6(5) . . . . ?
C17 C16 C23 S3 113.3(3) . . . . ?
C17 C16 C23 S4 -121.6(3) . . . . ?
C5 C4 C3 C2 0.7(5) . . . . ?
C5 C4 C19 S1 -73.3(3) . . . . ?
C5 C4 C19 S2 51.6(3) . . . . ?
C16 C17 C18 C13 1.3(5) . . . . ?
C15 C16 C23 S3 -65.5(3) . . . . ?
C15 C16 C23 S4 59.6(3) . . . . ?
C6 C1 C2 C3 -2.1(5) . . . . ?
C19 S1 C20 C21 -57.5(3) . . . . ?
C19 S2 C22 C21 58.8(4) . . . . ?
C19 C4 C3 C2 -178.4(3) . . . . ?
C19 C4 C5 C6 177.6(3) . . . . ?
C8 C7 C12 C11 -0.3(5) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C2 C1 C6 C5 1.3(5) . . . . ?
C18 C13 C14 C15 2.1(4) . . . . ?
C18 C17 C16 C15 1.5(4) . . . . ?
C18 C17 C16 C23 -177.3(3) . . . . ?
C23 S3 C24 C25 -58.6(3) . . . . ?
C23 S4 C26 C25 59.2(3) . . . . ?
C23 C16 C15 C14 176.2(3) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
C12 C11 C10 C9 -0.1(5) . . . . ?
C26 S4 C23 S3 -57.4(2) . . . . ?
C26 S4 C23 C16 -178.9(2) . . . . ?
C26 C25 C24 S3 67.3(4) . . . . ?
C24 S3 C23 S4 57.1(2) . . . . ?
C24 S3 C23 C16 -179.9(2) . . . . ?
C24 C25 C26 S4 -67.7(4) . . . . ?
C22 S2 C19 S1 -58.5(2) . . . . ?
C22 S2 C19 C4 -180.0(2) . . . . ?
C20 S1 C19 S2 57.7(2) . . . . ?
C20 S1 C19 C4 -179.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.338
_oxdiff_exptl_absorpt_empirical_full_min 0.220
####################################################################### 
# 
# 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_ar074
_database_code_depnum_ccdc_archive 'CCDC 2242124'
loop_
_audit_author_name
_audit_author_address
'Dr. Abhinav Raghuvanshi'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_audit_creation_date             2023-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 Br Cu N S4'
_chemical_formula_sum            'C24 H23 Br Cu N S4'
_chemical_formula_weight         597.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1864(5)
_cell_length_b                   10.4799(10)
_cell_length_c                   13.0998(10)
_cell_angle_alpha                99.642(7)
_cell_angle_beta                 103.110(5)
_cell_angle_gamma                97.023(6)
_cell_volume                     1193.94(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3080
_cell_measurement_theta_min      3.3180
_shelx_estimated_absorpt_T_max   0.461
_shelx_estimated_absorpt_T_min   0.392
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9205
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.140
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  17.00   1.00   15.00    --   18.09-103.00-145.00   34
  2  ω    -56.00 -30.00   1.00   15.00    --  -19.42 103.00 -42.00   26
  3  ω    -50.00  44.00   1.00   15.00    --   18.09 -37.00 -90.00   94
  4  ω     41.00  95.00   1.00   15.00    --   18.09-178.00-150.00   54
  5  ω     -8.00  90.00   1.00   15.00    --   18.09  37.00  90.00   98
  6  ω     32.00  58.00   1.00   15.00    --   18.09 -99.00-180.00   26
  7  ω    -12.00  15.00   1.00   15.00    --   18.09 -99.00  30.00   27
  8  ω     35.00  60.00   1.00   15.00    --   18.09 -99.00  30.00   25
  9  ω    -12.00  57.00   1.00   15.00    --   18.09  77.00-120.00   69
 10  ω    -85.00 -49.00   1.00   15.00    --  -19.42 -77.00 150.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3230
_reflns_number_total             4203
_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       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      0.999
_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)+(0.0667P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 S3, C23, C24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3, C23, C24B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2. Others
 Fixed Sof: H23A(0.65) H23B(0.65) H23C(0.35) H23D(0.35) C24A(0.65) H24A(0.65)
 H24B(0.65) C24B(0.35) H24C(0.35) H24D(0.35)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C23(H23A,H23B), C23(H23C,H23D), C24A(H24A,H24B),
 C24B(H24C,H24D)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.00869(5) 0.68665(5) 0.54593(4) 0.04996(18) Uani 1 1 d . . . . .
Cu1 Cu 0.14350(5) 0.51576(6) 0.58415(4) 0.04278(19) Uani 1 1 d . . . . .
S1 S 0.38006(11) 0.58284(11) 0.56526(9) 0.0385(3) Uani 1 1 d . . . . .
S2 S 0.55768(17) 0.82255(14) 0.71787(10) 0.0643(4) Uani 1 1 d . . . . .
S3 S -0.06768(13) 0.57553(17) -0.14213(13) 0.0731(5) Uani 1 1 d . . . . .
S4 S 0.15765(11) 0.47161(11) -0.24755(9) 0.0396(3) Uani 1 1 d . . . . .
N1 N 0.5874(3) 0.8507(4) 0.2068(3) 0.0392(9) Uani 1 1 d . . . . .
C1 C 0.5568(4) 0.8407(4) 0.3065(3) 0.0347(10) Uani 1 1 d . . . . .
C2 C 0.6587(4) 0.8075(4) 0.3887(3) 0.0382(10) Uani 1 1 d . . . . .
H2 H 0.755465 0.798137 0.381480 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6198(4) 0.7880(4) 0.4816(3) 0.0380(10) Uani 1 1 d . . . . .
H3 H 0.690011 0.764286 0.535322 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4767(4) 0.8033(4) 0.4957(3) 0.0345(10) Uani 1 1 d . . . . .
C5 C 0.3775(4) 0.8413(4) 0.4155(3) 0.0374(10) Uani 1 1 d . . . . .
H5 H 0.282410 0.854400 0.424392 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4144(4) 0.8604(4) 0.3225(3) 0.0375(10) Uani 1 1 d . . . . .
H6 H 0.344718 0.886541 0.269961 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4223(4) 0.7639(4) 0.5881(3) 0.0381(10) Uani 1 1 d . . . . .
H7 H 0.328573 0.798590 0.590710 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5384(5) 0.6738(6) 0.7673(4) 0.0580(14) Uani 1 1 d . . . . .
H8A H 0.627030 0.674002 0.824105 0.070 Uiso 1 1 calc R U . . .
H8B H 0.449942 0.666388 0.796055 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5222(5) 0.5628(5) 0.6784(4) 0.0564(14) Uani 1 1 d . . . . .
H9A H 0.492578 0.481058 0.699501 0.068 Uiso 1 1 calc R U . . .
H9B H 0.618200 0.560019 0.659651 0.068 Uiso 1 1 calc R U . . .
C10 C 0.7325(4) 0.8883(4) 0.1923(3) 0.0340(10) Uani 1 1 d . . . . .
C11 C 0.8424(5) 0.9781(4) 0.2707(4) 0.0438(11) Uani 1 1 d . . . . .
H11 H 0.820897 1.013193 0.334608 0.053 Uiso 1 1 calc R U . . .
C12 C 0.9844(5) 1.0159(5) 0.2539(4) 0.0509(12) Uani 1 1 d . . . . .
H12 H 1.057922 1.074872 0.307177 0.061 Uiso 1 1 calc R U . . .
C13 C 1.0165(5) 0.9661(5) 0.1585(4) 0.0498(12) Uani 1 1 d . . . . .
H13 H 1.111734 0.991075 0.147935 0.060 Uiso 1 1 calc R U . . .
C14 C 0.9085(5) 0.8802(5) 0.0797(4) 0.0482(12) Uani 1 1 d . . . . .
H14 H 0.929576 0.847915 0.014978 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7672(5) 0.8413(4) 0.0963(4) 0.0427(11) Uani 1 1 d . . . . .
H15 H 0.694393 0.782628 0.042299 0.051 Uiso 1 1 calc R U . . .
C16 C 0.4658(4) 0.7930(4) 0.1130(3) 0.0346(10) Uani 1 1 d . . . . .
C17 C 0.4200(5) 0.6574(4) 0.0858(3) 0.0435(11) Uani 1 1 d . . . . .
H17 H 0.466432 0.604080 0.128739 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3072(5) 0.6029(5) -0.0038(4) 0.0448(11) Uani 1 1 d . . . . .
H18 H 0.275584 0.512441 -0.020059 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2386(4) 0.6790(4) -0.0711(3) 0.0351(10) Uani 1 1 d . . . . .
C20 C 0.2835(5) 0.8124(4) -0.0441(3) 0.0398(10) Uani 1 1 d . . . . .
H20 H 0.237863 0.865294 -0.087762 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3969(5) 0.8696(5) 0.0484(4) 0.0429(11) Uani 1 1 d . . . . .
H21 H 0.425954 0.960325 0.066171 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1144(5) 0.6190(5) -0.1709(3) 0.0418(11) Uani 1 1 d . . . . .
H22 H 0.103739 0.684084 -0.216593 0.050 Uiso 1 1 calc R U . . .
C23 C -0.0127(5) 0.3595(5) -0.2561(5) 0.0593(14) Uani 1 1 d . . . . .
H23A H -0.041072 0.296482 -0.323457 0.071 Uiso 0.65 1 calc R U P A 1
H23B H 0.002878 0.312204 -0.197972 0.071 Uiso 0.65 1 calc R U P A 1
H23C H -0.087461 0.358945 -0.321761 0.071 Uiso 0.35 1 calc R U P B 2
H23D H 0.010282 0.271375 -0.257886 0.071 Uiso 0.35 1 calc R U P B 2
C24A C -0.1289(8) 0.4391(8) -0.2489(7) 0.059(2) Uani 0.65 1 d . . P C 1
H24A H -0.217054 0.385799 -0.239448 0.071 Uiso 0.65 1 calc R U P C 1
H24B H -0.159012 0.469438 -0.315343 0.071 Uiso 0.65 1 calc R U P C 1
C24B C -0.0738(15) 0.3983(13) -0.1654(11) 0.048(3) Uani 0.35 1 d . . P C 2
H24C H -0.014554 0.374046 -0.102438 0.058 Uiso 0.35 1 calc R U P C 2
H24D H -0.177586 0.353968 -0.179608 0.058 Uiso 0.35 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4510(8) . ?
Br1 Cu1 2.4752(8) 2_566 ?
Cu1 Cu1 2.9710(10) 2_566 ?
Cu1 S1 2.2817(11) . ?
Cu1 S4 2.3061(12) 1_556 ?
S1 C7 1.849(4) . ?
S1 C9 1.800(5) . ?
S2 C7 1.821(4) . ?
S2 C8 1.790(5) . ?
S3 C22 1.817(4) . ?
S3 C24A 1.758(8) . ?
S3 C24B 1.823(14) . ?
S4 C22 1.834(5) . ?
S4 C23 1.807(4) . ?
N1 C1 1.414(5) . ?
N1 C10 1.407(5) . ?
N1 C16 1.444(5) . ?
C1 C2 1.380(6) . ?
C1 C6 1.405(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(5) . ?
C4 C5 1.373(6) . ?
C4 C7 1.509(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.469(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.390(6) . ?
C10 C15 1.393(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(6) . ?
C16 C21 1.368(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(6) . ?
C19 C20 1.370(6) . ?
C19 C22 1.510(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C23 C24A 1.443(9) . ?
C23 C24B 1.446(14) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu1 74.18(2) . 2_566 ?
Br1 Cu1 Br1 105.82(2) . 2_566 ?
Br1 Cu1 Cu1 52.54(2) 2_566 2_566 ?
Br1 Cu1 Cu1 53.28(2) . 2_566 ?
S1 Cu1 Br1 107.80(4) . . ?
S1 Cu1 Br1 113.01(4) . 2_566 ?
S1 Cu1 Cu1 125.30(4) . 2_566 ?
S1 Cu1 S4 110.40(4) . 1_556 ?
S4 Cu1 Br1 106.82(4) 1_556 2_566 ?
S4 Cu1 Br1 112.99(4) 1_556 . ?
S4 Cu1 Cu1 124.29(4) 1_556 2_566 ?
C7 S1 Cu1 110.59(13) . . ?
C9 S1 Cu1 110.33(17) . . ?
C9 S1 C7 97.2(2) . . ?
C8 S2 C7 97.7(2) . . ?
C22 S3 C24B 97.4(4) . . ?
C24A S3 C22 94.3(3) . . ?
C22 S4 Cu1 104.76(15) . 1_554 ?
C23 S4 Cu1 107.22(19) . 1_554 ?
C23 S4 C22 98.6(2) . . ?
C1 N1 C16 116.1(3) . . ?
C10 N1 C1 124.5(3) . . ?
C10 N1 C16 118.1(3) . . ?
C2 C1 N1 123.1(3) . . ?
C2 C1 C6 117.6(4) . . ?
C6 C1 N1 119.2(4) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C7 122.2(4) . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 C7 119.6(3) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
S1 C7 H7 108.5 . . ?
S2 C7 S1 107.9(2) . . ?
S2 C7 H7 108.5 . . ?
C4 C7 S1 109.2(3) . . ?
C4 C7 S2 114.2(3) . . ?
C4 C7 H7 108.5 . . ?
S2 C8 H8A 110.0 . . ?
S2 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 S2 108.4(4) . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
S1 C9 H9A 109.9 . . ?
S1 C9 H9B 109.9 . . ?
C8 C9 S1 108.8(4) . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 N1 121.3(4) . . ?
C11 C10 C15 118.1(3) . . ?
C15 C10 N1 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C17 C16 N1 120.0(4) . . ?
C21 C16 N1 120.8(4) . . ?
C21 C16 C17 119.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.5(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C22 121.7(4) . . ?
C20 C19 C18 118.4(4) . . ?
C20 C19 C22 119.9(4) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 120.3(4) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
S3 C22 S4 108.0(2) . . ?
S3 C22 H22 107.9 . . ?
S4 C22 H22 107.9 . . ?
C19 C22 S3 112.6(3) . . ?
C19 C22 S4 112.5(3) . . ?
C19 C22 H22 107.9 . . ?
S4 C23 H23A 110.5 . . ?
S4 C23 H23B 110.5 . . ?
S4 C23 H23C 109.6 . . ?
S4 C23 H23D 109.6 . . ?
H23A C23 H23B 108.7 . . ?
H23C C23 H23D 108.1 . . ?
C24A C23 S4 106.2(4) . . ?
C24A C23 H23A 110.5 . . ?
C24A C23 H23B 110.5 . . ?
C24B C23 S4 110.5(6) . . ?
C24B C23 H23C 109.6 . . ?
C24B C23 H23D 109.6 . . ?
S3 C24A H24A 109.1 . . ?
S3 C24A H24B 109.1 . . ?
C23 C24A S3 112.3(5) . . ?
C23 C24A H24A 109.1 . . ?
C23 C24A H24B 109.1 . . ?
H24A C24A H24B 107.9 . . ?
S3 C24B H24C 110.0 . . ?
S3 C24B H24D 110.0 . . ?
C23 C24B S3 108.6(7) . . ?
C23 C24B H24C 110.0 . . ?
C23 C24B H24D 110.0 . . ?
H24C C24B H24D 108.3 . . ?

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
Cu1 S1 C7 S2 106.51(17) . . . . ?
Cu1 S1 C7 C4 -128.8(2) . . . . ?
Cu1 S1 C9 C8 -80.3(4) . . . . ?
Cu1 S4 C22 S3 111.8(2) 1_554 . . . ?
Cu1 S4 C22 C19 -123.4(3) 1_554 . . . ?
Cu1 S4 C23 C24A -81.8(5) 1_554 . . . ?
Cu1 S4 C23 C24B -136.5(7) 1_554 . . . ?
S2 C8 C9 S1 -48.8(4) . . . . ?
S4 C23 C24A S3 -48.1(7) . . . . ?
S4 C23 C24B S3 44.0(10) . . . . ?
N1 C1 C2 C3 -174.5(4) . . . . ?
N1 C1 C6 C5 174.9(4) . . . . ?
N1 C10 C11 C12 -178.8(4) . . . . ?
N1 C10 C15 C14 178.2(4) . . . . ?
N1 C16 C17 C18 -178.8(4) . . . . ?
N1 C16 C21 C20 177.7(4) . . . . ?
C1 N1 C10 C11 -32.9(7) . . . . ?
C1 N1 C10 C15 150.4(4) . . . . ?
C1 N1 C16 C17 -67.4(5) . . . . ?
C1 N1 C16 C21 114.2(4) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C2 C1 C6 C5 -2.8(7) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C2 C3 C4 C7 170.9(4) . . . . ?
C3 C4 C5 C6 1.8(7) . . . . ?
C3 C4 C7 S1 -72.9(5) . . . . ?
C3 C4 C7 S2 47.9(5) . . . . ?
C4 C5 C6 C1 0.3(7) . . . . ?
C5 C4 C7 S1 99.2(4) . . . . ?
C5 C4 C7 S2 -139.9(4) . . . . ?
C6 C1 C2 C3 3.1(7) . . . . ?
C7 S1 C9 C8 34.8(4) . . . . ?
C7 S2 C8 C9 38.6(4) . . . . ?
C7 C4 C5 C6 -170.7(4) . . . . ?
C8 S2 C7 S1 -14.1(3) . . . . ?
C8 S2 C7 C4 -135.7(3) . . . . ?
C9 S1 C7 S2 -8.4(3) . . . . ?
C9 S1 C7 C4 116.2(3) . . . . ?
C10 N1 C1 C2 -30.6(7) . . . . ?
C10 N1 C1 C6 151.8(4) . . . . ?
C10 N1 C16 C17 100.5(5) . . . . ?
C10 N1 C16 C21 -77.8(5) . . . . ?
C10 C11 C12 C13 1.1(7) . . . . ?
C11 C10 C15 C14 1.5(7) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C12 C13 C14 C15 -1.1(8) . . . . ?
C13 C14 C15 C10 0.1(7) . . . . ?
C15 C10 C11 C12 -2.1(7) . . . . ?
C16 N1 C1 C2 136.4(4) . . . . ?
C16 N1 C1 C6 -41.1(6) . . . . ?
C16 N1 C10 C11 160.2(4) . . . . ?
C16 N1 C10 C15 -16.4(6) . . . . ?
C16 C17 C18 C19 1.8(7) . . . . ?
C17 C16 C21 C20 -0.7(6) . . . . ?
C17 C18 C19 C20 -2.0(7) . . . . ?
C17 C18 C19 C22 179.5(4) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C18 C19 C22 S3 77.8(5) . . . . ?
C18 C19 C22 S4 -44.5(5) . . . . ?
C19 C20 C21 C16 0.5(7) . . . . ?
C20 C19 C22 S3 -100.7(4) . . . . ?
C20 C19 C22 S4 137.0(4) . . . . ?
C21 C16 C17 C18 -0.5(7) . . . . ?
C22 S3 C24A C23 45.0(6) . . . . ?
C22 S3 C24B C23 -38.7(9) . . . . ?
C22 S4 C23 C24A 26.6(5) . . . . ?
C22 S4 C23 C24B -28.1(8) . . . . ?
C22 C19 C20 C21 179.3(4) . . . . ?
C23 S4 C22 S3 1.3(3) . . . . ?
C23 S4 C22 C19 126.1(3) . . . . ?
C24A S3 C22 S4 -22.7(4) . . . . ?
C24A S3 C22 C19 -147.4(4) . . . . ?
C24B S3 C22 S4 18.7(5) . . . . ?
C24B S3 C22 C19 -106.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_ar075
_database_code_depnum_ccdc_archive 'CCDC 2242127'
loop_
_audit_author_name
_audit_author_address
'Dr. Abhinav Raghuvanshi'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_audit_creation_date             2023-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 Cl Cu N S4'
_chemical_formula_sum            'C24 H23 Cl Cu N S4'
_chemical_formula_weight         552.66
_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1410(5)
_cell_length_b                   10.4411(9)
_cell_length_c                   13.0328(8)
_cell_angle_alpha                100.066(6)
_cell_angle_beta                 103.938(5)
_cell_angle_gamma                95.714(6)
_cell_volume                     1175.54(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5380
_cell_measurement_theta_min      3.4610
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.576
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.1250
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8170
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.175
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  53.00   1.00   20.00    --   18.09-152.00 -37.00   37
  2  ω     12.00  37.00   1.00   20.00    --   18.09-121.00 122.00   25
  3  ω    -74.00 -43.00   1.00   20.00    --  -19.42 121.00-154.00   31
  4  ω    -94.00 -65.00   1.00   20.00    --  -19.42 152.00   5.00   29
  5  ω     37.00  94.00   1.00   20.00    --   18.09 178.00 -90.00   57
  6  ω    -54.00  44.00   1.00   20.00    --   18.09 -37.00 -30.00   98
  7  ω     -7.00  83.00   1.00   20.00    --   18.09  37.00 150.00   90
  8  ω    -15.00  10.00   1.00   20.00    --  -19.42 -77.00  60.00   25
  9  ω    -88.00 -63.00   1.00   20.00    --  -19.42 -77.00  60.00   25
 10  ω    -72.00  11.00   1.00   20.00    --  -19.42 -77.00 -90.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2529
_reflns_number_total             4094
_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       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      0.982
_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)+(0.0874P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1927
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H00U(0.45) H00V(0.45) H00K(0.55) H00T(0.55) C00V(0.45) H00W(0.45)
 H00X(0.45) C00W(0.55) H00Y(0.55) H(0.55)
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00Q(H00Q)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00T(H00C,H00H), C00U(H00U,H00V), C00U(H00K,H00T), C00V(H00W,
 H00X), C00W(H00Y,H)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R),
 C00S(H00S)
;
_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 0.14406(8) 0.51545(7) 1.08277(6) 0.0486(3) Uani 1 1 d . . . . .
Cl1 Cl -0.01133(17) 0.67595(14) 1.04472(12) 0.0554(4) Uani 1 1 d . . . . .
S1 S 0.37835(16) 0.58157(14) 1.06491(12) 0.0439(4) Uani 1 1 d . . . . .
S2 S 0.5519(2) 0.82167(17) 1.22111(13) 0.0694(6) Uani 1 1 d . . . . .
S3 S -0.0683(2) 0.5766(2) 0.35733(17) 0.0754(6) Uani 1 1 d . . . . .
S4 S 0.15662(16) 0.46924(13) 0.25075(11) 0.0409(4) Uani 1 1 d . . . . .
N1 N 0.5901(5) 0.8483(4) 0.7092(4) 0.0401(11) Uani 1 1 d . . . . .
C1 C 0.5587(6) 0.8400(5) 0.8095(4) 0.0334(12) Uani 1 1 d . . . . .
C2 C 0.6626(6) 0.8050(5) 0.8935(5) 0.0384(12) Uani 1 1 d . . . . .
H00P H 0.759893 0.793329 0.887213 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6217(6) 0.7874(5) 0.9862(4) 0.0391(13) Uani 1 1 d . . . . .
H008 H 0.692288 0.765122 1.042139 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4776(6) 0.8026(5) 0.9967(4) 0.0372(13) Uani 1 1 d . . . . .
C5 C 0.3772(6) 0.8436(5) 0.9153(4) 0.0366(12) Uani 1 1 d . . . . .
H00D H 0.281888 0.859264 0.923559 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4154(6) 0.8613(5) 0.8233(4) 0.0386(13) Uani 1 1 d . . . . .
H00O H 0.345570 0.887757 0.769366 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4189(7) 0.7634(5) 1.0890(4) 0.0418(13) Uani 1 1 d . . . . .
H00Q H 0.323781 0.799053 1.089346 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5359(7) 0.6703(6) 1.2695(5) 0.0575(17) Uani 1 1 d . . . . .
H00C H 0.625369 0.669597 1.327151 0.069 Uiso 1 1 calc R U . . .
H00H H 0.446793 0.661711 1.297231 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5223(7) 0.5612(6) 1.1777(5) 0.0558(16) Uani 1 1 d . . . . .
H00A H 0.495960 0.478032 1.197100 0.067 Uiso 1 1 calc R U . . .
H00B H 0.618905 0.560480 1.159184 0.067 Uiso 1 1 calc R U . . .
C10 C 0.7349(6) 0.8895(5) 0.6967(4) 0.0371(13) Uani 1 1 d . . . . .
C11 C 0.8434(6) 0.9814(5) 0.7778(5) 0.0430(14) Uani 1 1 d . . . . .
H00N H 0.820387 1.015335 0.841934 0.052 Uiso 1 1 calc R U . . .
C12 C 0.9844(6) 1.0219(6) 0.7630(6) 0.0540(16) Uani 1 1 d . . . . .
H00G H 1.055741 1.081702 0.817846 0.065 Uiso 1 1 calc R U . . .
C13 C 1.0205(7) 0.9748(6) 0.6681(6) 0.0536(16) Uani 1 1 d . . . . .
H00S H 1.115375 1.002971 0.658940 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9150(7) 0.8853(6) 0.5865(5) 0.0512(16) Uani 1 1 d . . . . .
H00R H 0.938638 0.852840 0.522273 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7741(6) 0.8444(5) 0.6009(5) 0.0415(13) Uani 1 1 d . . . . .
H00E H 0.703352 0.785119 0.545271 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4697(6) 0.7910(5) 0.6136(4) 0.0366(12) Uani 1 1 d . . . . .
C17 C 0.4239(6) 0.6563(5) 0.5870(5) 0.0440(14) Uani 1 1 d . . . . .
H00I H 0.471110 0.603429 0.631435 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3107(6) 0.6005(5) 0.4969(5) 0.0433(14) Uani 1 1 d . . . . .
H00L H 0.280172 0.510032 0.480461 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2399(6) 0.6786(5) 0.4286(4) 0.0349(12) Uani 1 1 d . . . . .
C20 C 0.2867(6) 0.8129(5) 0.4557(4) 0.0411(13) Uani 1 1 d . . . . .
H00M H 0.241519 0.866093 0.410765 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3995(6) 0.8691(5) 0.5485(4) 0.0405(13) Uani 1 1 d . . . . .
H00J H 0.427917 0.959878 0.566967 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1126(6) 0.6173(5) 0.3269(4) 0.0401(13) Uani 1 1 d . . . . .
H00F H 0.099795 0.681851 0.280336 0.048 Uiso 1 1 calc R U . . .
C23 C -0.1339(14) 0.4396(11) 0.2448(12) 0.064(4) Uani 0.55 1 d . . P C 1
H H -0.165445 0.471611 0.178527 0.077 Uiso 0.55 1 calc R U P C 1
H00Y H -0.221509 0.386220 0.253475 0.077 Uiso 0.55 1 calc R U P C 1
C23A C -0.0786(17) 0.4051(13) 0.3302(12) 0.054(4) Uani 0.45 1 d . . P C 2
H00W H -0.020911 0.377502 0.393227 0.064 Uiso 0.45 1 calc R U P C 2
H00X H -0.183896 0.364509 0.314389 0.064 Uiso 0.45 1 calc R U P C 2
C24 C -0.0171(8) 0.3619(7) 0.2377(6) 0.068(2) Uani 1 1 d . . . . .
H00U H -0.091095 0.364252 0.170974 0.081 Uiso 0.45 1 calc R U P A 2
H00V H 0.003312 0.272197 0.235374 0.081 Uiso 0.45 1 calc R U P A 2
H00K H -0.044946 0.300355 0.168708 0.081 Uiso 0.55 1 calc R U P B 1
H00T H -0.002651 0.312137 0.294682 0.081 Uiso 0.55 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.9233(14) 2_567 ?
Cu1 Cl1 2.3689(16) 2_567 ?
Cu1 Cl1 2.3446(17) . ?
Cu1 S1 2.2626(15) . ?
Cu1 S4 2.3018(16) 1_556 ?
S1 C7 1.853(5) . ?
S1 C9 1.780(6) . ?
S2 C7 1.814(6) . ?
S2 C8 1.806(7) . ?
S3 C22 1.819(6) . ?
S3 C23 1.797(12) . ?
S3 C23A 1.752(13) . ?
S4 C22 1.821(5) . ?
S4 C24 1.804(6) . ?
N1 C1 1.419(6) . ?
N1 C10 1.406(6) . ?
N1 C16 1.439(7) . ?
C1 C2 1.394(8) . ?
C1 C6 1.399(7) . ?
C2 H00P 0.9300 . ?
C3 C2 1.384(7) . ?
C3 H008 0.9300 . ?
C3 C4 1.377(7) . ?
C4 C5 1.385(7) . ?
C4 C7 1.531(7) . ?
C5 H00D 0.9300 . ?
C5 C6 1.364(7) . ?
C6 H00O 0.9300 . ?
C7 H00Q 0.9800 . ?
C8 H00C 0.9700 . ?
C8 H00H 0.9700 . ?
C9 C8 1.473(8) . ?
C9 H00A 0.9700 . ?
C9 H00B 0.9700 . ?
C10 C11 1.405(7) . ?
C10 C15 1.397(7) . ?
C11 H00N 0.9300 . ?
C12 C11 1.385(7) . ?
C12 H00G 0.9300 . ?
C12 C13 1.376(9) . ?
C13 H00S 0.9300 . ?
C14 C13 1.383(9) . ?
C14 H00R 0.9300 . ?
C15 C14 1.383(8) . ?
C15 H00E 0.9300 . ?
C16 C17 1.384(7) . ?
C16 C21 1.370(7) . ?
C17 H00I 0.9300 . ?
C17 C18 1.359(8) . ?
C18 H00L 0.9300 . ?
C19 C18 1.398(7) . ?
C19 C20 1.382(7) . ?
C20 H00M 0.9300 . ?
C21 C20 1.379(7) . ?
C21 H00J 0.9300 . ?
C22 C19 1.528(7) . ?
C22 H00F 0.9800 . ?
C23 H 0.9700 . ?
C23 H00Y 0.9700 . ?
C23A H00W 0.9700 . ?
C23A H00X 0.9700 . ?
C24 C23 1.414(13) . ?
C24 C23A 1.470(13) . ?
C24 H00U 0.9700 . ?
C24 H00V 0.9700 . ?
C24 H00K 0.9700 . ?
C24 H00T 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cu1 52.04(4) . 2_567 ?
Cl1 Cu1 Cu1 51.30(4) 2_567 2_567 ?
Cl1 Cu1 Cl1 103.34(5) . 2_567 ?
S1 Cu1 Cu1 126.12(6) . 2_567 ?
S1 Cu1 Cl1 113.93(6) . 2_567 ?
S1 Cu1 Cl1 108.98(6) . . ?
S1 Cu1 S4 111.50(6) . 1_556 ?
S4 Cu1 Cu1 122.37(5) 1_556 2_567 ?
S4 Cu1 Cl1 112.50(6) 1_556 . ?
S4 Cu1 Cl1 106.38(6) 1_556 2_567 ?
Cu1 Cl1 Cu1 76.66(5) . 2_567 ?
C7 S1 Cu1 110.95(18) . . ?
C9 S1 Cu1 110.5(2) . . ?
C9 S1 C7 97.0(3) . . ?
C8 S2 C7 97.6(3) . . ?
C23 S3 C22 93.9(4) . . ?
C23A S3 C22 98.0(5) . . ?
C22 S4 Cu1 104.08(19) . 1_554 ?
C24 S4 Cu1 106.5(3) . 1_554 ?
C24 S4 C22 98.1(3) . . ?
C1 N1 C16 116.5(4) . . ?
C10 N1 C1 124.7(4) . . ?
C10 N1 C16 118.1(4) . . ?
C2 C1 N1 122.6(5) . . ?
C2 C1 C6 118.3(5) . . ?
C6 C1 N1 119.1(5) . . ?
C1 C2 H00P 119.9 . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H00P 119.9 . . ?
C2 C3 H008 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H008 119.6 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 C7 122.6(5) . . ?
C5 C4 C7 118.4(5) . . ?
C4 C5 H00D 119.4 . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H00D 119.4 . . ?
C1 C6 H00O 119.7 . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 H00O 119.7 . . ?
S1 C7 H00Q 108.6 . . ?
S2 C7 S1 108.1(3) . . ?
S2 C7 H00Q 108.6 . . ?
C4 C7 S1 109.0(3) . . ?
C4 C7 S2 113.7(4) . . ?
C4 C7 H00Q 108.6 . . ?
S2 C8 H00C 110.2 . . ?
S2 C8 H00H 110.2 . . ?
H00C C8 H00H 108.5 . . ?
C9 C8 S2 107.5(4) . . ?
C9 C8 H00C 110.2 . . ?
C9 C8 H00H 110.2 . . ?
S1 C9 H00A 109.8 . . ?
S1 C9 H00B 109.8 . . ?
C8 C9 S1 109.2(4) . . ?
C8 C9 H00A 109.8 . . ?
C8 C9 H00B 109.8 . . ?
H00A C9 H00B 108.3 . . ?
C11 C10 N1 121.6(5) . . ?
C15 C10 N1 121.1(5) . . ?
C15 C10 C11 117.3(5) . . ?
C10 C11 H00N 119.7 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H00N 119.7 . . ?
C11 C12 H00G 119.6 . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H00G 119.6 . . ?
C12 C13 H00S 120.1 . . ?
C12 C13 C14 119.7(5) . . ?
C14 C13 H00S 120.1 . . ?
C13 C14 H00R 120.2 . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H00R 120.2 . . ?
C10 C15 H00E 119.0 . . ?
C14 C15 C10 121.9(6) . . ?
C14 C15 H00E 119.0 . . ?
C17 C16 N1 119.9(5) . . ?
C21 C16 N1 120.4(5) . . ?
C21 C16 C17 119.7(5) . . ?
C16 C17 H00I 119.6 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H00I 119.6 . . ?
C17 C18 H00L 119.8 . . ?
C17 C18 C19 120.3(5) . . ?
C19 C18 H00L 119.8 . . ?
C18 C19 C22 120.9(5) . . ?
C20 C19 C18 118.5(5) . . ?
C20 C19 C22 120.6(5) . . ?
C19 C20 H00M 119.6 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H00M 119.6 . . ?
C16 C21 C20 119.9(5) . . ?
C16 C21 H00J 120.0 . . ?
C20 C21 H00J 120.0 . . ?
S3 C22 S4 108.3(3) . . ?
S3 C22 H00F 107.9 . . ?
S4 C22 H00F 107.9 . . ?
C19 C22 S3 112.1(4) . . ?
C19 C22 S4 112.5(4) . . ?
C19 C22 H00F 107.9 . . ?
S3 C23 H 109.5 . . ?
S3 C23 H00Y 109.5 . . ?
H00Y C23 H 108.1 . . ?
C24 C23 S3 110.5(9) . . ?
C24 C23 H 109.5 . . ?
C24 C23 H00Y 109.5 . . ?
S3 C23A H00W 109.6 . . ?
S3 C23A H00X 109.6 . . ?
H00W C23A H00X 108.1 . . ?
C24 C23A S3 110.3(8) . . ?
C24 C23A H00W 109.6 . . ?
C24 C23A H00X 109.6 . . ?
S4 C24 H00U 109.8 . . ?
S4 C24 H00V 109.8 . . ?
S4 C24 H00K 110.0 . . ?
S4 C24 H00T 110.0 . . ?
C23 C24 S4 108.6(6) . . ?
C23 C24 H00K 110.0 . . ?
C23 C24 H00T 110.0 . . ?
C23A C24 S4 109.3(6) . . ?
C23A C24 H00U 109.8 . . ?
C23A C24 H00V 109.8 . . ?
H00U C24 H00V 108.3 . . ?
H00K C24 H00T 108.3 . . ?

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
Cu1 S1 C7 S2 105.1(2) . . . . ?
Cu1 S1 C7 C4 -130.8(3) . . . . ?
Cu1 S1 C9 C8 -78.8(4) . . . . ?
Cu1 S4 C22 S3 113.7(2) 1_554 . . . ?
Cu1 S4 C22 C19 -121.9(3) 1_554 . . . ?
Cu1 S4 C24 C23 -82.1(8) 1_554 . . . ?
Cu1 S4 C24 C23A -135.9(8) 1_554 . . . ?
S1 C9 C8 S2 -49.7(5) . . . . ?
S3 C22 C19 C18 77.8(6) . . . . ?
S3 C22 C19 C20 -101.6(5) . . . . ?
S4 C22 C19 C18 -44.6(6) . . . . ?
S4 C22 C19 C20 136.0(4) . . . . ?
S4 C24 C23 S3 -47.1(10) . . . . ?
S4 C24 C23A S3 43.7(12) . . . . ?
N1 C1 C2 C3 -174.5(5) . . . . ?
N1 C1 C6 C5 174.6(5) . . . . ?
N1 C10 C11 C12 -179.1(5) . . . . ?
N1 C10 C15 C14 179.0(5) . . . . ?
N1 C16 C17 C18 -179.8(5) . . . . ?
N1 C16 C21 C20 178.5(5) . . . . ?
C1 N1 C10 C11 -30.7(8) . . . . ?
C1 N1 C10 C15 152.0(5) . . . . ?
C1 N1 C16 C17 -66.6(7) . . . . ?
C1 N1 C16 C21 113.3(5) . . . . ?
C2 C1 C6 C5 -2.2(7) . . . . ?
C2 C3 C4 C5 -3.9(8) . . . . ?
C2 C3 C4 C7 170.1(5) . . . . ?
C3 C4 C5 C6 3.9(8) . . . . ?
C3 C4 C7 S1 -73.4(6) . . . . ?
C3 C4 C7 S2 47.3(6) . . . . ?
C4 C3 C2 C1 0.8(8) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
C5 C4 C7 S1 100.6(5) . . . . ?
C5 C4 C7 S2 -138.8(5) . . . . ?
C6 C1 C2 C3 2.2(7) . . . . ?
C7 S1 C9 C8 36.7(5) . . . . ?
C7 S2 C8 C9 37.9(5) . . . . ?
C7 C4 C5 C6 -170.3(5) . . . . ?
C8 S2 C7 S1 -12.9(3) . . . . ?
C8 S2 C7 C4 -134.2(4) . . . . ?
C9 S1 C7 S2 -10.1(3) . . . . ?
C9 S1 C7 C4 114.0(4) . . . . ?
C10 N1 C1 C2 -34.2(8) . . . . ?
C10 N1 C1 C6 149.1(5) . . . . ?
C10 N1 C16 C17 104.1(6) . . . . ?
C10 N1 C16 C21 -76.1(7) . . . . ?
C10 C15 C14 C13 -0.9(9) . . . . ?
C11 C10 C15 C14 1.6(8) . . . . ?
C11 C12 C13 C14 -0.3(10) . . . . ?
C13 C12 C11 C10 1.1(9) . . . . ?
C15 C10 C11 C12 -1.6(9) . . . . ?
C15 C14 C13 C12 0.2(10) . . . . ?
C16 N1 C1 C2 135.7(5) . . . . ?
C16 N1 C1 C6 -41.0(7) . . . . ?
C16 N1 C10 C11 159.5(5) . . . . ?
C16 N1 C10 C15 -17.8(8) . . . . ?
C16 C17 C18 C19 0.8(9) . . . . ?
C16 C21 C20 C19 1.9(8) . . . . ?
C17 C16 C21 C20 -1.7(8) . . . . ?
C18 C19 C20 C21 -0.7(8) . . . . ?
C20 C19 C18 C17 -0.7(8) . . . . ?
C21 C16 C17 C18 0.4(8) . . . . ?
C22 S3 C23 C24 45.1(9) . . . . ?
C22 S3 C23A C24 -36.8(11) . . . . ?
C22 S4 C24 C23 25.3(8) . . . . ?
C22 S4 C24 C23A -28.6(9) . . . . ?
C22 C19 C18 C17 179.9(5) . . . . ?
C22 C19 C20 C21 178.7(5) . . . . ?
C23 S3 C22 S4 -24.8(5) . . . . ?
C23 S3 C22 C19 -149.5(6) . . . . ?
C23A S3 C22 S4 16.0(6) . . . . ?
C23A S3 C22 C19 -108.7(7) . . . . ?
C24 S4 C22 S3 4.3(4) . . . . ?
C24 S4 C22 C19 128.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_ar106
_database_code_depnum_ccdc_archive 'CCDC 2242129'
loop_
_audit_author_name
_audit_author_address
'Dr. Abhinav Raghuvanshi'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 Cl Cu N S4'
_chemical_formula_sum            'C26 H27 Cl Cu N S4'
_chemical_formula_weight         580.71
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1508(3)
_cell_length_b                   10.0144(3)
_cell_length_c                   25.8556(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.520(2)
_cell_angle_gamma                90
_cell_volume                     2611.33(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6630
_cell_measurement_theta_min      3.1210
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18333
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.912
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  34.00   1.00   20.00    --   18.01-134.00 128.00   26
  2  ω     49.00  81.00   1.00   20.00    --   18.01-134.00 128.00   32
  3  ω     21.00  46.00   1.00   20.00    --   18.01-135.00 -51.00   25
  4  ω    -77.00 -43.00   1.00   20.00    --  -19.26 134.00-164.00   34
  5  ω    -54.00  83.00   1.00   20.00    --   18.01   0.00 120.00  137
  6  ω     41.00  94.00   1.00   20.00    --   18.01 178.00-120.00   53
  7  ω     36.00  93.00   1.00   20.00    --   18.01 178.00  60.00   57
  8  ω    -80.00 -29.00   1.00   20.00    --  -19.26 -57.00 -90.00   51
  9  ω    -80.00 -55.00   1.00   20.00    --  -19.26 135.00  14.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3036
_reflns_number_total             4573
_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       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.181
_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)+(0.0850P)²+0.9541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C19-S1
 1.7 with sigma of 0.02
 C23-C24 \\sim C23-C24A
 with sigma of 0.04
 C23-S3A \\sim C23-S3
 with sigma of 0.02
 S3A-C25A \\sim S3-C25
 with sigma of 0.04
 S3A-C26A \\sim S3-C26
 with sigma of 0.02
 C24-C25A \\sim C24A-C25
 with sigma of 0.02
 C23-C26A \\sim C23-C26
 with sigma of 0.04
 C24-C26A \\sim C24A-C26
 with sigma of 0.04
 C25A-C26A \\sim C25-C26
 with sigma of 0.02
 Cu1-Cl1A \\sim Cu1-Cl1
 with sigma of 0.02
 Cu1-S1A \\sim Cu1-S1
 with sigma of 0.02
 S1A-C19 \\sim S1-C19
 with sigma of 0.02
 S1A-C22 \\sim S1-C22
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 S3, C23, C24A, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3A, C23, C24, C25A, C26A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cu1, Cl1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cu1, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(Cl1A)=FVAR(1)
 Fixed Sof: S1(0.1) S1A(0.9) S3(0.5) S3A(0.5) H22A(0.9) H22B(0.9) H22C(0.1)
 H22D(0.1) H23(0.5) H23A(0.5) C24(0.5) H24A(0.5) H24B(0.5) C24A(0.5) H24C(0.5)
 H24D(0.5) C25(0.5) H25C(0.5) H25D(0.5) C25A(0.5) H25A(0.5) H25B(0.5) C26(0.5)
 H26C(0.5) H26D(0.5) C26A(0.5) H26A(0.5) H26B(0.5)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C23(H23), C23(H23A)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C22(H22C,H22D), C24(H24A,
 H24B), C24A(H24C,H24D), C25(H25C,H25D), C25A(H25A,H25B), C26(H26C,H26D),
 C26A(H26A,H26B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18)
;
_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 0.60761(8) 0.50382(7) 0.54257(3) 0.0891(3) Uani 1 1 d D . . . .
Cl1 Cl 0.4381(4) 0.3854(4) 0.54846(9) 0.0681(13) Uani 0.463(6) 1 d D . P A 1
Cl1A Cl 0.3630(3) 0.4575(4) 0.53968(9) 0.0715(13) Uani 0.537(6) 1 d D . P A 2
S1 S 0.7435(10) 0.5947(10) 0.6094(3) 0.053(3) Uani 0.1 1 d D . P A 1
S1A S 0.67242(14) 0.68763(14) 0.59041(5) 0.0633(4) Uani 0.9 1 d D . P A 2
S2 S 0.76657(13) 0.77534(14) 0.70010(5) 0.0727(4) Uani 1 1 d . . . . .
S3 S -0.3288(2) 0.2748(2) 0.56255(8) 0.0555(6) Uani 0.5 1 d D . P B 2
S3A S -0.2227(2) 0.3710(2) 0.50739(8) 0.0589(6) Uani 0.5 1 d D . P B 1
S4 S -0.09385(15) 0.11170(15) 0.53008(6) 0.0850(5) Uani 1 1 d . . . . .
N009 N 0.1849(4) 0.4976(4) 0.71576(14) 0.0566(9) Uani 1 1 d . . . . .
C1 C 0.3134(4) 0.5369(4) 0.70224(15) 0.0492(10) Uani 1 1 d . . . . .
C2 C 0.3395(5) 0.6686(5) 0.69194(16) 0.0577(11) Uani 1 1 d . . . . .
H2 H 0.275404 0.734019 0.694262 0.069 Uiso 1 1 calc R U . . .
C3 C 0.4633(5) 0.7017(5) 0.67806(16) 0.0595(12) Uani 1 1 d . . . . .
H3 H 0.481498 0.790349 0.670839 0.071 Uiso 1 1 calc R U . . .
C4 C 0.5612(4) 0.6056(5) 0.67464(15) 0.0524(10) Uani 1 1 d . . . . .
C5 C 0.5319(5) 0.4765(5) 0.68491(18) 0.0607(12) Uani 1 1 d . . . . .
H5 H 0.595555 0.410800 0.682374 0.073 Uiso 1 1 calc R U . . .
C6 C 0.4100(5) 0.4413(5) 0.69898(17) 0.0581(11) Uani 1 1 d . . . . .
H6 H 0.392539 0.352562 0.706347 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1506(5) 0.5383(4) 0.76526(16) 0.0518(10) Uani 1 1 d . . . . .
C8 C 0.2515(5) 0.5643(5) 0.80492(16) 0.0610(12) Uani 1 1 d . . . . .
H8 H 0.339279 0.550795 0.799071 0.073 Uiso 1 1 calc R U . . .
C9 C 0.2237(6) 0.6096(5) 0.85263(19) 0.0761(14) Uani 1 1 d . . . . .
H9 H 0.292463 0.629263 0.878429 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0965(8) 0.6258(5) 0.8621(2) 0.0855(18) Uani 1 1 d . . . . .
H10 H 0.077937 0.654487 0.894698 0.103 Uiso 1 1 calc R U . . .
C11 C -0.0048(6) 0.6002(5) 0.8241(2) 0.0758(15) Uani 1 1 d . . . . .
H11 H -0.092058 0.611205 0.831028 0.091 Uiso 1 1 calc R U . . .
C12 C 0.0215(5) 0.5578(4) 0.77523(19) 0.0619(12) Uani 1 1 d . . . . .
H12 H -0.047919 0.542640 0.749215 0.074 Uiso 1 1 calc R U . . .
C13 C 0.0978(4) 0.4355(4) 0.67645(16) 0.0514(10) Uani 1 1 d . . . . .
C14 C -0.0031(5) 0.3507(4) 0.68724(17) 0.0591(11) Uani 1 1 d . . . . .
H14 H -0.014091 0.330584 0.721607 0.071 Uiso 1 1 calc R U . . .
C15 C -0.0875(5) 0.2958(5) 0.64740(17) 0.0634(12) Uani 1 1 d . . . . .
H15 H -0.156108 0.240892 0.655532 0.076 Uiso 1 1 calc R U . . .
C16 C -0.0735(4) 0.3199(5) 0.59592(18) 0.0613(12) Uani 1 1 d . . . . .
C17 C 0.0316(5) 0.3975(5) 0.58529(17) 0.0677(13) Uani 1 1 d . . . . .
H17 H 0.046507 0.410943 0.550843 0.081 Uiso 1 1 calc R U . . .
C18 C 0.1151(5) 0.4558(5) 0.62432(17) 0.0614(12) Uani 1 1 d . . . . .
H18 H 0.184257 0.509591 0.615864 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6942(5) 0.6424(5) 0.65876(16) 0.0601(11) Uani 1 1 d D . . . .
H19 H 0.752390 0.564145 0.663228 0.072 Uiso 1 1 calc R U . A 2
C20 C 0.9209(6) 0.7953(7) 0.6721(2) 0.103(2) Uani 1 1 d . . . . .
H20A H 0.971553 0.865662 0.690954 0.123 Uiso 1 1 calc R U . . .
H20B H 0.971432 0.713296 0.677796 0.123 Uiso 1 1 calc R U . . .
C21 C 0.9095(7) 0.8269(7) 0.6167(3) 0.108(2) Uani 1 1 d . . . . .
H21A H 0.997518 0.844383 0.607083 0.129 Uiso 1 1 calc R U . . .
H21B H 0.858178 0.908232 0.610785 0.129 Uiso 1 1 calc R U . . .
C22 C 0.8464(6) 0.7203(6) 0.5818(2) 0.0872(17) Uani 1 1 d D . . . .
H22A H 0.916533 0.673637 0.566737 0.105 Uiso 0.9 1 calc R U P A 1
H22B H 0.792032 0.763927 0.553474 0.105 Uiso 0.9 1 calc R U P A 1
H22C H 0.896461 0.638321 0.588227 0.105 Uiso 0.1 1 calc R U P A 2
H22D H 0.851656 0.746036 0.545955 0.105 Uiso 0.1 1 calc R U P A 2
C23 C -0.1667(5) 0.2605(6) 0.55240(19) 0.0766(15) Uani 1 1 d D . . . .
H23 H -0.244575 0.231121 0.568514 0.092 Uiso 0.5 1 calc R U P B 1
H23A H -0.159513 0.323074 0.523701 0.092 Uiso 0.5 1 calc R U P B 2
C24 C -0.226(2) 0.045(2) 0.4855(9) 0.073(5) Uani 0.5 1 d D . P B 1
H24A H -0.196351 -0.035974 0.469576 0.088 Uiso 0.5 1 calc R U P B 1
H24B H -0.300539 0.021403 0.504263 0.088 Uiso 0.5 1 calc R U P B 1
C24A C -0.221(2) 0.072(2) 0.4739(10) 0.109(11) Uani 0.5 1 d D . P B 2
H24C H -0.221572 0.142037 0.447757 0.131 Uiso 0.5 1 calc R U P B 2
H24D H -0.199103 -0.011450 0.458073 0.131 Uiso 0.5 1 calc R U P B 2
C25 C -0.3627(13) 0.0621(13) 0.4941(5) 0.106(4) Uani 0.5 1 d D . P B 2
H25C H -0.424078 0.018420 0.467922 0.127 Uiso 0.5 1 calc R U P B 2
H25D H -0.356317 0.008475 0.525498 0.127 Uiso 0.5 1 calc R U P B 2
C25A C -0.2718(12) 0.1509(12) 0.4419(4) 0.081(3) Uani 0.5 1 d D . P B 1
H25A H -0.195521 0.179387 0.425225 0.098 Uiso 0.5 1 calc R U P B 1
H25B H -0.334652 0.109834 0.415539 0.098 Uiso 0.5 1 calc R U P B 1
C26 C -0.4129(9) 0.1962(11) 0.5050(4) 0.076(3) Uani 0.5 1 d D . P B 2
H26C H -0.506563 0.189294 0.508965 0.092 Uiso 0.5 1 calc R U P B 2
H26D H -0.404425 0.253184 0.475223 0.092 Uiso 0.5 1 calc R U P B 2
C26A C -0.3342(9) 0.2693(10) 0.4638(3) 0.070(3) Uani 0.5 1 d D . P B 1
H26A H -0.406213 0.238905 0.482448 0.084 Uiso 0.5 1 calc R U P B 1
H26B H -0.372319 0.324859 0.435177 0.084 Uiso 0.5 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.9209(13) 3_666 ?
Cu1 Cl1 2.596(3) 3_666 ?
Cu1 Cl1 2.110(3) . ?
Cu1 Cl1A 2.215(2) 3_666 ?
Cu1 Cl1A 2.518(3) . ?
Cu1 S1 2.276(10) . ?
Cu1 S1A 2.2730(16) . ?
Cu1 S3 2.422(3) 1_655 ?
Cu1 S3A 2.433(2) 1_655 ?
S1 C19 1.500(9) . ?
S1 C22 1.831(11) . ?
S1A C19 1.813(4) . ?
S1A C22 1.834(6) . ?
S2 C19 1.810(4) . ?
S2 C20 1.810(6) . ?
S3 C23 1.702(5) . ?
S3 C26 1.810(8) . ?
S3A C23 1.659(6) . ?
S3A C26A 1.816(9) . ?
S4 C23 1.788(5) . ?
S4 C24 1.80(2) . ?
S4 C24A 1.87(2) . ?
N009 C1 1.443(5) . ?
N009 C7 1.424(5) . ?
N009 C13 1.413(5) . ?
C1 C2 1.377(6) . ?
C1 C6 1.380(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(6) . ?
C4 C5 1.359(6) . ?
C4 C19 1.502(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(6) . ?
C7 C12 1.377(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.351(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(6) . ?
C13 C18 1.394(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(6) . ?
C16 C17 1.373(7) . ?
C16 C23 1.507(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.459(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.494(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25A 1.58(2) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C24A C25 1.59(2) . ?
C25 H25C 0.9700 . ?
C25 H25D 0.9700 . ?
C25 C26 1.475(14) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C25A C26A 1.486(13) . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cu1 59.55(9) . 3_666 ?
Cl1 Cu1 Cu1 44.48(8) 3_666 3_666 ?
Cl1 Cu1 Cl1 104.04(8) . 3_666 ?
Cl1 Cu1 Cl1A 111.57(10) . 3_666 ?
Cl1 Cu1 S1 126.8(2) . . ?
Cl1 Cu1 S3 69.64(13) . 1_655 ?
Cl1 Cu1 S3A 109.73(13) . 1_655 ?
Cl1A Cu1 Cl1A 104.09(7) 3_666 . ?
Cl1A Cu1 S1A 108.58(9) 3_666 . ?
Cl1A Cu1 S3A 63.81(12) 3_666 1_655 ?
S1 Cu1 Cu1 156.9(3) . 3_666 ?
S1 Cu1 Cl1 123.3(3) . 3_666 ?
S1 Cu1 S3 95.3(3) . 1_655 ?
S1 Cu1 S3A 96.3(3) . 1_655 ?
S1A Cu1 Cl1A 112.88(9) . . ?
S1A Cu1 S3A 118.22(7) . 1_655 ?
S3 Cu1 Cl1A 93.99(11) 1_655 . ?
S3 Cu1 S3A 51.63(8) 1_655 1_655 ?
S3A Cu1 Cu1 101.81(6) 1_655 3_666 ?
S3A Cu1 Cl1 87.47(11) 1_655 3_666 ?
Cu1 Cl1 Cu1 75.96(8) . 3_666 ?
Cu1 Cl1A Cu1 75.91(7) 3_666 . ?
C19 S1 Cu1 122.8(6) . . ?
C19 S1 C22 111.9(6) . . ?
C22 S1 Cu1 107.6(4) . . ?
C19 S1A Cu1 108.89(16) . . ?
C19 S1A C22 98.6(2) . . ?
C22 S1A Cu1 107.6(2) . . ?
C20 S2 C19 99.0(3) . . ?
C23 S3 Cu1 106.6(2) . 1_455 ?
C23 S3 C26 102.2(4) . . ?
C23 S3A Cu1 107.7(2) . 1_455 ?
C23 S3A C26A 101.6(4) . . ?
C26A S3A Cu1 97.0(3) . 1_455 ?
C23 S4 C24 102.3(5) . . ?
C23 S4 C24A 98.8(6) . . ?
C7 N009 C1 117.4(3) . . ?
C13 N009 C1 117.0(3) . . ?
C13 N009 C7 125.2(3) . . ?
C2 C1 N009 120.5(4) . . ?
C2 C1 C6 119.9(4) . . ?
C6 C1 N009 119.6(4) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C19 121.2(4) . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C19 120.7(4) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(5) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 N009 118.8(4) . . ?
C12 C7 N009 122.9(4) . . ?
C12 C7 C8 118.2(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.0(5) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 N009 122.8(4) . . ?
C14 C13 C18 117.5(4) . . ?
C18 C13 N009 119.6(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C23 121.9(4) . . ?
C17 C16 C15 117.5(4) . . ?
C17 C16 C23 120.7(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
S1 C19 S2 125.7(5) . . ?
S1 C19 C4 123.5(5) . . ?
S1A C19 H19 108.7 . . ?
S2 C19 S1A 112.8(2) . . ?
S2 C19 H19 108.7 . . ?
C4 C19 S1A 108.3(3) . . ?
C4 C19 S2 109.7(3) . . ?
C4 C19 H19 108.7 . . ?
S2 C20 H20A 108.3 . . ?
S2 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 S2 116.1(5) . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C20 C21 C22 114.8(5) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
S1 C22 H22A 107.6 . . ?
S1 C22 H22B 107.6 . . ?
S1A C22 H22C 108.7 . . ?
S1A C22 H22D 108.7 . . ?
C21 C22 S1 118.7(5) . . ?
C21 C22 S1A 114.1(4) . . ?
C21 C22 H22A 107.6 . . ?
C21 C22 H22B 107.6 . . ?
C21 C22 H22C 108.7 . . ?
C21 C22 H22D 108.7 . . ?
H22A C22 H22B 107.1 . . ?
H22C C22 H22D 107.6 . . ?
S3 C23 S4 124.2(3) . . ?
S3 C23 H23A 102.7 . . ?
S3A C23 S4 116.8(3) . . ?
S3A C23 H23 105.6 . . ?
S4 C23 H23 105.6 . . ?
S4 C23 H23A 102.7 . . ?
C16 C23 S3 112.8(3) . . ?
C16 C23 S3A 113.4(4) . . ?
C16 C23 S4 108.8(3) . . ?
C16 C23 H23 105.6 . . ?
C16 C23 H23A 102.7 . . ?
S4 C24 H24A 109.7 . . ?
S4 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C25A C24 S4 110.0(15) . . ?
C25A C24 H24A 109.7 . . ?
C25A C24 H24B 109.7 . . ?
S4 C24A H24C 109.8 . . ?
S4 C24A H24D 109.8 . . ?
H24C C24A H24D 108.3 . . ?
C25 C24A S4 109.2(14) . . ?
C25 C24A H24C 109.8 . . ?
C25 C24A H24D 109.8 . . ?
C24A C25 H25C 109.6 . . ?
C24A C25 H25D 109.6 . . ?
H25C C25 H25D 108.1 . . ?
C26 C25 C24A 110.5(12) . . ?
C26 C25 H25C 109.6 . . ?
C26 C25 H25D 109.6 . . ?
C24 C25A H25A 109.3 . . ?
C24 C25A H25B 109.3 . . ?
H25A C25A H25B 108.0 . . ?
C26A C25A C24 111.6(10) . . ?
C26A C25A H25A 109.3 . . ?
C26A C25A H25B 109.3 . . ?
S3 C26 H26C 108.7 . . ?
S3 C26 H26D 108.7 . . ?
C25 C26 S3 114.4(8) . . ?
C25 C26 H26C 108.7 . . ?
C25 C26 H26D 108.7 . . ?
H26C C26 H26D 107.6 . . ?
S3A C26A H26A 108.5 . . ?
S3A C26A H26B 108.5 . . ?
C25A C26A S3A 114.9(7) . . ?
C25A C26A H26A 108.5 . . ?
C25A C26A H26B 108.5 . . ?
H26A C26A H26B 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
Cu1 S1 C19 S2 -151.0(4) . . . . ?
Cu1 S1 C19 C4 15.6(10) . . . . ?
Cu1 S1 C22 C21 159.0(5) . . . . ?
Cu1 S1A C19 S2 172.43(18) . . . . ?
Cu1 S1A C19 C4 -66.0(3) . . . . ?
Cu1 S1A C22 C21 -171.9(4) . . . . ?
Cu1 S3 C23 S4 -147.7(3) 1_455 . . . ?
Cu1 S3 C23 C16 77.2(4) 1_455 . . . ?
Cu1 S3 C26 C25 160.6(9) 1_455 . . . ?
Cu1 S3A C23 S4 155.8(2) 1_455 . . . ?
Cu1 S3A C23 C16 -76.5(4) 1_455 . . . ?
Cu1 S3A C26A C25A -167.3(8) 1_455 . . . ?
S2 C20 C21 C22 -64.3(8) . . . . ?
S4 C24 C25A C26A -66.5(15) . . . . ?
S4 C24A C25 C26 74.8(17) . . . . ?
N009 C1 C2 C3 -178.7(4) . . . . ?
N009 C1 C6 C5 178.4(4) . . . . ?
N009 C7 C8 C9 177.0(4) . . . . ?
N009 C7 C12 C11 -178.7(4) . . . . ?
N009 C13 C14 C15 178.1(4) . . . . ?
N009 C13 C18 C17 -179.6(4) . . . . ?
C1 N009 C7 C8 -25.0(6) . . . . ?
C1 N009 C7 C12 152.6(4) . . . . ?
C1 N009 C13 C14 155.4(4) . . . . ?
C1 N009 C13 C18 -22.5(6) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 C19 179.1(4) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C3 C4 C19 S1 -114.6(7) . . . . ?
C3 C4 C19 S1A -69.7(4) . . . . ?
C3 C4 C19 S2 53.8(5) . . . . ?
C4 C5 C6 C1 1.0(7) . . . . ?
C5 C4 C19 S1 63.8(7) . . . . ?
C5 C4 C19 S1A 108.8(4) . . . . ?
C5 C4 C19 S2 -127.7(4) . . . . ?
C6 C1 C2 C3 0.5(6) . . . . ?
C7 N009 C1 C2 -70.0(5) . . . . ?
C7 N009 C1 C6 110.9(4) . . . . ?
C7 N009 C13 C14 -32.4(6) . . . . ?
C7 N009 C13 C18 149.7(4) . . . . ?
C7 C8 C9 C10 2.0(8) . . . . ?
C8 C7 C12 C11 -1.1(7) . . . . ?
C8 C9 C10 C11 -1.5(8) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C10 C11 C12 C7 1.6(7) . . . . ?
C12 C7 C8 C9 -0.7(7) . . . . ?
C13 N009 C1 C2 102.8(5) . . . . ?
C13 N009 C1 C6 -76.4(5) . . . . ?
C13 N009 C7 C8 162.8(4) . . . . ?
C13 N009 C7 C12 -19.6(7) . . . . ?
C13 C14 C15 C16 1.6(7) . . . . ?
C14 C13 C18 C17 2.4(7) . . . . ?
C14 C15 C16 C17 2.3(7) . . . . ?
C14 C15 C16 C23 -179.5(5) . . . . ?
C15 C16 C17 C18 -3.8(7) . . . . ?
C15 C16 C23 S3 45.6(6) . . . . ?
C15 C16 C23 S3A 131.9(5) . . . . ?
C15 C16 C23 S4 -96.3(5) . . . . ?
C16 C17 C18 C13 1.5(8) . . . . ?
C17 C16 C23 S3 -136.2(4) . . . . ?
C17 C16 C23 S3A -49.9(6) . . . . ?
C17 C16 C23 S4 81.8(6) . . . . ?
C18 C13 C14 C15 -3.9(7) . . . . ?
C19 S1 C22 C21 21.3(10) . . . . ?
C19 S1A C22 C21 -58.8(5) . . . . ?
C19 S2 C20 C21 57.9(6) . . . . ?
C19 C4 C5 C6 -179.3(4) . . . . ?
C20 S2 C19 S1 -12.1(7) . . . . ?
C20 S2 C19 S1A -59.5(3) . . . . ?
C20 S2 C19 C4 179.7(4) . . . . ?
C20 C21 C22 S1 20.2(9) . . . . ?
C20 C21 C22 S1A 64.4(7) . . . . ?
C22 S1 C19 S2 -20.7(9) . . . . ?
C22 S1 C19 C4 145.8(5) . . . . ?
C22 S1A C19 S2 60.4(3) . . . . ?
C22 S1A C19 C4 -178.0(4) . . . . ?
C23 S3 C26 C25 51.5(10) . . . . ?
C23 S3A C26A C25A -57.6(9) . . . . ?
C23 S4 C24 C25A 56.9(13) . . . . ?
C23 S4 C24A C25 -55.8(15) . . . . ?
C23 C16 C17 C18 178.0(5) . . . . ?
C24 S4 C23 S3A -57.6(10) . . . . ?
C24 S4 C23 C16 172.5(10) . . . . ?
C24 C25A C26A S3A 66.8(14) . . . . ?
C24A S4 C23 S3 48.5(11) . . . . ?
C24A S4 C23 C16 -174.9(11) . . . . ?
C24A C25 C26 S3 -72.1(14) . . . . ?
C26 S3 C23 S4 -44.9(5) . . . . ?
C26 S3 C23 C16 -180.0(5) . . . . ?
C26A S3A C23 S4 54.5(5) . . . . ?
C26A S3A C23 C16 -177.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_red1
_database_code_depnum_ccdc_archive 'CCDC 2242128'
loop_
_audit_author_name
_audit_author_address
'Dr. Abhinav Raghuvanshi'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_audit_creation_date             2023-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 Br Cu N S4'
_chemical_formula_sum            'C26 H27 Br Cu N S4'
_chemical_formula_weight         625.17
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1179(4)
_cell_length_b                   9.9871(4)
_cell_length_c                   26.3324(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.071(3)
_cell_angle_gamma                90
_cell_volume                     2640.61(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8530
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5570
_cell_measurement_theta_min      3.7050
_shelx_estimated_absorpt_T_max   0.604
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    2.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28346
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.045
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  86.00   1.00   32.00    --   18.01  59.00 174.00   88
  2  ω    -30.00  -5.00   1.00   32.00    --   18.01 -59.00  34.00   25
  3  ω    -18.00  13.00   1.00   32.00    --  -19.26  59.00 174.00   31
  4  ω     20.00  49.00   1.00   32.00    --  -19.26  59.00 174.00   29
  5  ω     43.00  69.00   1.00   32.00    --   18.01  77.00 150.00   26
  6  ω    -20.00  60.00   1.00   32.00    --   18.01 -99.00 -90.00   80
  7  ω    -51.00  42.00   1.00   32.00    --   18.01 -77.00  60.00   93
  8  ω      7.00  51.00   1.00   32.00    --   18.01  77.00 120.00   44
  9  ω    -87.00   0.00   1.00   32.00    --  -19.26 -57.00-150.00   87
 10  ω    -44.00  52.00   1.00   32.00    --  -19.26  37.00  90.00   96
 11  ω    -89.00  -7.00   1.00   32.00    --  -19.26 -77.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3325
_reflns_number_total             4620
_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       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.077
_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)+(0.0601P)²+1.2456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C19-S1B
 1.7 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(S3A) = Uanis(S3B)
3. Others
 Sof(H22C)=Sof(H22D)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=FVAR(1)
 Fixed Sof: Br1A(0.5) S1A(0.9) S3A(0.5) S4A(0.5) C23A(0.5) H23A(0.5) C24A(0.5)
 H24A(0.5) H24B(0.5) C25A(0.5) H25A(0.5) H25B(0.5) C26A(0.5) H26A(0.5)
 H26B(0.5) Br1B(0.5) S1B(0.1) S3B(0.5) S4B(0.5) C23B(0.5) H23B(0.5) C24B(0.5)
 H24C(0.5) H24D(0.5) C25B(0.5) H25C(0.5) H25D(0.5) C26B(0.5) H26C(0.5) H26D(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C23A(H23A), C23B(H23B)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C22(H22C,H22D), C24A(H24A,
 H24B), C25A(H25A,H25B), C26A(H26A,H26B), C24B(H24C,H24D), C25B(H25C,H25D),
 C26B(H26C,H26D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.42778(10) 0.37047(10) 0.54852(3) 0.0642(3) Uani 0.5 1 d . . P C 2
Br1B Br 0.34643(9) 0.45717(11) 0.53852(3) 0.0669(3) Uani 0.5 1 d . . P C 1
Cu1 Cu 0.60640(6) 0.49978(7) 0.54279(2) 0.0851(3) Uani 1 1 d . . . . .
S1A S 0.66868(12) 0.68112(13) 0.59280(4) 0.0606(3) Uani 0.9 1 d . . P C 1
S2 S 0.76589(11) 0.76235(13) 0.70131(4) 0.0711(3) Uani 1 1 d . . . . .
S3A S -0.098(7) 0.102(7) 0.533(3) 0.0859(5) Uani 0.5 1 d . . P D 1
S4A S -0.3355(2) 0.2691(2) 0.56359(7) 0.0577(5) Uani 0.5 1 d . . P D 1
N1 N 0.1837(3) 0.4846(3) 0.71605(12) 0.0567(8) Uani 1 1 d . . . . .
C1 C 0.3117(4) 0.5233(4) 0.70297(13) 0.0501(9) Uani 1 1 d . . . . .
C2 C 0.3389(4) 0.6561(4) 0.69306(14) 0.0595(11) Uani 1 1 d . . . . .
H2 H 0.275148 0.721811 0.695980 0.071 Uiso 1 1 calc R U . . .
C3 C 0.4624(4) 0.6901(4) 0.67871(14) 0.0603(11) Uani 1 1 d . . . . .
H3 H 0.480110 0.778932 0.671460 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5594(4) 0.5937(4) 0.67502(13) 0.0513(10) Uani 1 1 d . . . . .
C5 C 0.5306(4) 0.4635(4) 0.68526(15) 0.0586(10) Uani 1 1 d . . . . .
H5 H 0.594536 0.397651 0.682902 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4089(4) 0.4284(4) 0.69893(14) 0.0559(10) Uani 1 1 d . . . . .
H6 H 0.391571 0.339058 0.705597 0.067 Uiso 1 1 calc R U . . .
C7 C 0.0954(4) 0.4243(4) 0.67689(14) 0.0528(10) Uani 1 1 d . . . . .
C8 C 0.1118(4) 0.4478(5) 0.62643(15) 0.0638(11) Uani 1 1 d . . . . .
H8 H 0.180809 0.502793 0.618773 0.077 Uiso 1 1 calc R U . . .
C9 C 0.0271(4) 0.3908(5) 0.58696(15) 0.0682(12) Uani 1 1 d . . . . .
H9 H 0.040872 0.407497 0.553264 0.082 Uiso 1 1 calc R U . . .
C10 C -0.0764(4) 0.3107(4) 0.59659(15) 0.0577(10) Uani 1 1 d . . . . .
C11 C -0.0909(4) 0.2841(4) 0.64689(15) 0.0630(11) Uani 1 1 d . . . . .
H11 H -0.159743 0.228427 0.654245 0.076 Uiso 1 1 calc R U . . .
C12 C -0.0057(4) 0.3381(4) 0.68679(15) 0.0607(11) Uani 1 1 d . . . . .
H12 H -0.016369 0.316475 0.720401 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1502(4) 0.5247(4) 0.76418(14) 0.0511(9) Uani 1 1 d . . . . .
C14 C 0.0208(5) 0.5428(4) 0.77392(16) 0.0618(11) Uani 1 1 d . . . . .
H14 H -0.049228 0.527117 0.748285 0.074 Uiso 1 1 calc R U . . .
C15 C -0.0052(6) 0.5845(5) 0.8222(2) 0.0812(15) Uani 1 1 d . . . . .
H15 H -0.092803 0.595529 0.828678 0.097 Uiso 1 1 calc R U . . .
C16 C 0.0965(7) 0.6094(5) 0.85996(19) 0.0882(16) Uani 1 1 d . . . . .
H16 H 0.078309 0.636859 0.892133 0.106 Uiso 1 1 calc R U . . .
C17 C 0.2239(6) 0.5938(5) 0.85040(17) 0.0823(15) Uani 1 1 d . . . . .
H17 H 0.293266 0.613554 0.875836 0.099 Uiso 1 1 calc R U . . .
C18 C 0.2518(5) 0.5494(4) 0.80383(14) 0.0632(11) Uani 1 1 d . . . . .
H18 H 0.339958 0.535461 0.798485 0.076 Uiso 1 1 calc R U . . .
C19 C 0.6920(4) 0.6309(4) 0.65978(14) 0.0596(11) Uani 1 1 d D . . . .
H19 H 0.750272 0.552247 0.663515 0.071 Uiso 1 1 calc R U . A 1
C20 C 0.9206(5) 0.7845(6) 0.6742(2) 0.1008(18) Uani 1 1 d . . . . .
H20A H 0.972785 0.852696 0.693811 0.121 Uiso 1 1 calc R U . . .
H20B H 0.970531 0.701479 0.678209 0.121 Uiso 1 1 calc R U . . .
C21 C 0.9059(6) 0.8225(7) 0.6205(2) 0.1056(19) Uani 1 1 d . . . . .
H21A H 0.993271 0.842915 0.610907 0.127 Uiso 1 1 calc R U . . .
H21B H 0.852950 0.903633 0.616172 0.127 Uiso 1 1 calc R U . . .
C22 C 0.8408(5) 0.7158(6) 0.58414(18) 0.0841(14) Uani 1 1 d . . . . .
H22A H 0.891784 0.633563 0.589257 0.101 Uiso 0.79(7) 1 calc R U P B 1
H22B H 0.844247 0.744769 0.549174 0.101 Uiso 0.79(7) 1 calc R U P B 1
H22C H 0.910551 0.668971 0.569144 0.101 Uiso 0.21(7) 1 calc R U P B 2
H22D H 0.785533 0.760517 0.556536 0.101 Uiso 0.21(7) 1 calc R U P B 2
C23A C -0.159(2) 0.266(3) 0.5532(11) 0.049(5) Uani 0.5 1 d . . P D 1
H23A H -0.148483 0.329681 0.525643 0.058 Uiso 0.5 1 calc R U P D 1
C24A C -0.4207(9) 0.1871(10) 0.5074(3) 0.069(2) Uani 0.5 1 d . . P D 1
H24A H -0.514906 0.181553 0.510928 0.082 Uiso 0.5 1 calc R U P D 1
H24B H -0.411356 0.241655 0.477617 0.082 Uiso 0.5 1 calc R U P D 1
C25A C -0.3692(12) 0.0480(11) 0.4987(4) 0.093(3) Uani 0.5 1 d . . P D 1
H25A H -0.367721 -0.002278 0.530282 0.112 Uiso 0.5 1 calc R U P D 1
H25B H -0.431805 0.003959 0.473182 0.112 Uiso 0.5 1 calc R U P D 1
C26A C -0.242(3) 0.041(4) 0.4826(11) 0.072(6) Uani 0.5 1 d . . P D 1
H26A H -0.241759 0.094757 0.451909 0.087 Uiso 0.5 1 calc R U P D 1
H26B H -0.224402 -0.050798 0.473715 0.087 Uiso 0.5 1 calc R U P D 1
S1B S 0.7376(11) 0.5901(11) 0.6123(3) 0.057(3) Uani 0.1 1 d D . P C 2
S3B S -0.098(7) 0.102(7) 0.533(3) 0.0859(5) Uani 0.5 1 d . . P D 2
S4B S -0.22157(19) 0.3681(2) 0.50903(7) 0.0513(5) Uani 0.5 1 d . . P D 2
C23B C -0.182(3) 0.239(3) 0.5529(12) 0.065(8) Uani 0.5 1 d . . P D 2
H23B H -0.261951 0.210703 0.567636 0.078 Uiso 0.5 1 calc R U P D 2
C24B C -0.3296(8) 0.2680(10) 0.4630(3) 0.065(2) Uani 0.5 1 d . . P D 2
H24C H -0.405094 0.237026 0.479148 0.079 Uiso 0.5 1 calc R U P D 2
H24D H -0.363537 0.324595 0.434389 0.079 Uiso 0.5 1 calc R U P D 2
C25B C -0.2627(10) 0.1507(10) 0.4432(4) 0.080(3) Uani 0.5 1 d . . P D 2
H25C H -0.190368 0.181870 0.425224 0.096 Uiso 0.5 1 calc R U P D 2
H25D H -0.325789 0.103968 0.418673 0.096 Uiso 0.5 1 calc R U P D 2
C26B C -0.208(4) 0.054(4) 0.4841(13) 0.094(10) Uani 0.5 1 d . . P D 2
H26C H -0.167707 -0.018608 0.467219 0.113 Uiso 0.5 1 calc R U P D 2
H26D H -0.283695 0.016912 0.498566 0.113 Uiso 0.5 1 calc R U P D 2


_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 Br1A 2.2414(12) . ?
Cu1 Br1A 2.7158(10) 3_666 ?
Cu1 Br1B 2.6532(11) . ?
Cu1 Br1B 2.2908(10) 3_666 ?
Cu1 Cu1 2.9188(10) 3_666 ?
Cu1 S1A 2.2819(13) . ?
Cu1 S4A 2.424(2) 1_655 ?
Cu1 S1B 2.308(10) . ?
Cu1 S4B 2.435(2) 1_655 ?
S2 C19 1.810(4) . ?
S2 C20 1.812(5) . ?
S3A C23A 1.85(7) . ?
S3A C26A 1.93(7) . ?
S4A C23A 1.84(2) . ?
S4A C24A 1.812(8) . ?
N1 C1 1.433(5) . ?
N1 C7 1.413(5) . ?
N1 C13 1.410(5) . ?
C1 C2 1.385(6) . ?
C1 C6 1.379(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 C5 1.367(6) . ?
C4 C19 1.494(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(5) . ?
C7 C12 1.387(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(6) . ?
C10 C11 1.376(6) . ?
C10 C23A 1.40(3) . ?
C10 C23B 1.64(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(6) . ?
C13 C18 1.394(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.353(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(6) . ?
C18 H18 0.9300 . ?
C19 S1A 1.821(4) . ?
C19 H19 0.9800 . ?
C19 S1B 1.443(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.456(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.527(7) . ?
C22 S1A 1.817(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C22 S1B 1.846(12) . ?
C23A H23A 0.9800 . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24A C25A 1.512(14) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C25A C26A 1.41(3) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
S3B C23B 1.73(8) . ?
S3B C26B 1.66(7) . ?
S4B C23B 1.74(3) . ?
S4B C24B 1.827(8) . ?
C23B H23B 0.9800 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C24B C25B 1.479(12) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C25B C26B 1.50(4) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1A Cu1 71.41(3) . 3_666 ?
Cu1 Br1B Cu1 71.94(3) 3_666 . ?
Br1A Cu1 S1B 124.1(3) . . ?
Br1A Cu1 S4B 109.38(6) . 1_655 ?
Br1B Cu1 Br1A 91.23(3) . 3_666 ?
Br1B Cu1 Br1A 26.04(3) 3_666 3_666 ?
Br1B Cu1 Br1B 108.06(3) 3_666 . ?
Br1B Cu1 Cu1 48.26(3) . 3_666 ?
Br1B Cu1 Cu1 59.80(3) 3_666 3_666 ?
Br1B Cu1 S4A 108.48(6) 3_666 1_655 ?
Br1B Cu1 S4B 61.30(5) 3_666 1_655 ?
S1A Cu1 Br1A 97.37(4) . 3_666 ?
S1A Cu1 Br1B 110.71(4) . . ?
S1A Cu1 Br1B 108.41(5) . 3_666 ?
S1A Cu1 Cu1 124.71(5) . 3_666 ?
S1A Cu1 S4A 125.59(6) . 1_655 ?
S1A Cu1 S4B 118.71(6) . 1_655 ?
S4A Cu1 Br1A 130.89(5) 1_655 3_666 ?
S4A Cu1 Br1B 93.93(6) 1_655 . ?
S4A Cu1 Cu1 108.13(5) 1_655 3_666 ?
S4A Cu1 S4B 53.47(7) 1_655 1_655 ?
S1B Cu1 S4B 97.7(2) . 1_655 ?
C19 S1A Cu1 109.53(14) . . ?
C22 S1A Cu1 106.23(18) . . ?
C22 S1A C19 99.3(2) . . ?
C19 S2 C20 99.4(2) . . ?
C23A S3A C26A 103(3) . . ?
C23A S4A Cu1 101.3(9) . 1_455 ?
C24A S4A Cu1 99.6(3) . 1_455 ?
C24A S4A C23A 104.1(9) . . ?
C7 N1 C1 116.6(3) . . ?
C13 N1 C1 117.6(3) . . ?
C13 N1 C7 125.2(3) . . ?
C2 C1 N1 120.6(4) . . ?
C6 C1 N1 120.5(4) . . ?
C6 C1 C2 118.9(4) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C19 120.9(4) . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 C19 120.7(4) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 N1 119.4(4) . . ?
C8 C7 C12 117.7(3) . . ?
C12 C7 N1 122.8(3) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 117.8(3) . . ?
C9 C10 C23A 115.3(14) . . ?
C9 C10 C23B 125.1(12) . . ?
C11 C10 C23A 126.9(14) . . ?
C11 C10 C23B 117.1(13) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.7(4) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 N1 123.0(4) . . ?
C14 C13 C18 117.9(4) . . ?
C18 C13 N1 119.1(4) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18 119.5 . . ?
S1A C19 H19 108.8 . . ?
S2 C19 S1A 112.4(2) . . ?
S2 C19 H19 108.8 . . ?
C4 C19 S1A 108.4(3) . . ?
C4 C19 S2 109.6(3) . . ?
C4 C19 H19 108.8 . . ?
S1B C19 S2 125.2(5) . . ?
S1B C19 C4 123.7(5) . . ?
S2 C20 H20A 108.5 . . ?
S2 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 S2 115.1(4) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C20 C21 C22 114.3(5) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
S1A C22 H22A 108.8 . . ?
S1A C22 H22B 108.8 . . ?
C21 C22 S1A 113.6(4) . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 H22C 108.2 . . ?
C21 C22 H22D 108.2 . . ?
C21 C22 S1B 116.4(4) . . ?
H22A C22 H22B 107.7 . . ?
H22C C22 H22D 107.3 . . ?
S1B C22 H22C 108.2 . . ?
S1B C22 H22D 108.2 . . ?
S3A C23A H23A 106.9 . . ?
S4A C23A S3A 115(3) . . ?
S4A C23A H23A 106.9 . . ?
C10 C23A S3A 110(2) . . ?
C10 C23A S4A 111.2(16) . . ?
C10 C23A H23A 106.9 . . ?
S4A C24A H24A 108.8 . . ?
S4A C24A H24B 108.8 . . ?
H24A C24A H24B 107.7 . . ?
C25A C24A S4A 113.7(6) . . ?
C25A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C24A C25A H25A 108.3 . . ?
C24A C25A H25B 108.3 . . ?
H25A C25A H25B 107.4 . . ?
C26A C25A C24A 115.8(15) . . ?
C26A C25A H25A 108.3 . . ?
C26A C25A H25B 108.3 . . ?
S3A C26A H26A 108.6 . . ?
S3A C26A H26B 108.6 . . ?
C25A C26A S3A 115(3) . . ?
C25A C26A H26A 108.6 . . ?
C25A C26A H26B 108.6 . . ?
H26A C26A H26B 107.5 . . ?
C19 S1B Cu1 125.7(6) . . ?
C19 S1B C22 114.4(7) . . ?
C22 S1B Cu1 104.2(4) . . ?
C26B S3B C23B 99(4) . . ?
C23B S4B C24B 96.0(10) . . ?
C10 C23B S3B 105(3) . . ?
C10 C23B S4B 102.8(17) . . ?
C10 C23B H23B 110.3 . . ?
S3B C23B S4B 118(3) . . ?
S3B C23B H23B 110.3 . . ?
S4B C23B H23B 110.3 . . ?
S4B C24B H24C 108.8 . . ?
S4B C24B H24D 108.8 . . ?
H24C C24B H24D 107.7 . . ?
C25B C24B S4B 113.9(6) . . ?
C25B C24B H24C 108.8 . . ?
C25B C24B H24D 108.8 . . ?
C24B C25B H25C 108.9 . . ?
C24B C25B H25D 108.9 . . ?
C24B C25B C26B 113.5(15) . . ?
H25C C25B H25D 107.7 . . ?
C26B C25B H25C 108.9 . . ?
C26B C25B H25D 108.9 . . ?
S3B C26B H26C 106.9 . . ?
S3B C26B H26D 106.9 . . ?
C25B C26B S3B 122(3) . . ?
C25B C26B H26C 106.9 . . ?
C25B C26B H26D 106.9 . . ?
H26C C26B H26D 106.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S4A C23A S3A -150(3) 1_455 . . . ?
Cu1 S4A C23A C10 84.5(17) 1_455 . . . ?
Cu1 S4A C24A C25A 160.4(7) 1_455 . . . ?
Cu1 S4B C23B C10 -82.8(14) 1_455 . . . ?
Cu1 S4B C23B S3B 163(3) 1_455 . . . ?
Cu1 S4B C24B C25B -165.8(7) 1_455 . . . ?
S2 C19 S1A Cu1 171.14(17) . . . . ?
S2 C19 S1A C22 60.1(3) . . . . ?
S2 C19 S1B Cu1 -151.0(4) . . . . ?
S2 C19 S1B C22 -19.9(9) . . . . ?
S2 C20 C21 C22 -65.6(7) . . . . ?
S4A C24A C25A C26A -70.9(16) . . . . ?
N1 C1 C2 C3 -177.8(3) . . . . ?
N1 C1 C6 C5 178.4(3) . . . . ?
N1 C7 C8 C9 -179.8(4) . . . . ?
N1 C7 C12 C11 178.7(4) . . . . ?
N1 C13 C14 C15 -179.0(4) . . . . ?
N1 C13 C18 C17 177.3(4) . . . . ?
C1 N1 C7 C8 -23.2(5) . . . . ?
C1 N1 C7 C12 154.7(4) . . . . ?
C1 N1 C13 C14 153.5(4) . . . . ?
C1 N1 C13 C18 -25.5(5) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C19 -179.8(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C3 C4 C19 S1A -68.9(4) . . . . ?
C3 C4 C19 S2 54.1(4) . . . . ?
C3 C4 C19 S1B -112.8(6) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C4 C19 S1A Cu1 -67.6(3) . . . . ?
C4 C19 S1A C22 -178.6(3) . . . . ?
C4 C19 S1B Cu1 13.8(10) . . . . ?
C4 C19 S1B C22 144.8(5) . . . . ?
C5 C4 C19 S1A 110.6(3) . . . . ?
C5 C4 C19 S2 -126.5(3) . . . . ?
C5 C4 C19 S1B 66.7(7) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
C7 N1 C1 C2 102.3(4) . . . . ?
C7 N1 C1 C6 -76.2(5) . . . . ?
C7 N1 C13 C14 -17.9(6) . . . . ?
C7 N1 C13 C18 163.1(4) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
C8 C7 C12 C11 -3.4(6) . . . . ?
C8 C9 C10 C11 -2.4(7) . . . . ?
C8 C9 C10 C23A 176.6(10) . . . . ?
C8 C9 C10 C23B 179.7(13) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C9 C10 C23A S3A 92(3) . . . . ?
C9 C10 C23A S4A -139.7(12) . . . . ?
C9 C10 C23B S3B 79(3) . . . . ?
C9 C10 C23B S4B -44.9(18) . . . . ?
C10 C11 C12 C7 1.8(6) . . . . ?
C11 C10 C23A S3A -89(3) . . . . ?
C11 C10 C23A S4A 39(2) . . . . ?
C11 C10 C23B S3B -99(3) . . . . ?
C11 C10 C23B S4B 137.2(10) . . . . ?
C12 C7 C8 C9 2.2(6) . . . . ?
C13 N1 C1 C2 -69.8(5) . . . . ?
C13 N1 C1 C6 111.7(4) . . . . ?
C13 N1 C7 C8 148.3(4) . . . . ?
C13 N1 C7 C12 -33.8(6) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C14 C13 C18 C17 -1.8(6) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 C18 -2.1(8) . . . . ?
C16 C17 C18 C13 2.9(7) . . . . ?
C18 C13 C14 C15 0.0(6) . . . . ?
C19 S2 C20 C21 59.5(5) . . . . ?
C19 C4 C5 C6 -179.6(3) . . . . ?
C20 S2 C19 S1A -59.6(3) . . . . ?
C20 S2 C19 C4 179.8(3) . . . . ?
C20 S2 C19 S1B -13.6(6) . . . . ?
C20 C21 C22 S1A 65.1(6) . . . . ?
C20 C21 C22 S1B 22.1(8) . . . . ?
C21 C22 S1A Cu1 -172.0(4) . . . . ?
C21 C22 S1A C19 -58.4(4) . . . . ?
C21 C22 S1B Cu1 161.3(4) . . . . ?
C21 C22 S1B C19 20.4(9) . . . . ?
C23A S4A C24A C25A 56.1(12) . . . . ?
C23A C10 C11 C12 -177.7(11) . . . . ?
C24A S4A C23A S3A -47(3) . . . . ?
C24A S4A C23A C10 -172.4(15) . . . . ?
C24A C25A C26A S3A 66(3) . . . . ?
C26A S3A C23A S4A 42(4) . . . . ?
C26A S3A C23A C10 169(3) . . . . ?
S4B C24B C25B C26B 59.6(17) . . . . ?
C23B C10 C11 C12 179.3(12) . . . . ?
C23B S3B C26B C25B 51(5) . . . . ?
C23B S4B C24B C25B -58.8(13) . . . . ?
C24B S4B C23B C10 176.9(12) . . . . ?
C24B S4B C23B S3B 62(3) . . . . ?
C24B C25B C26B S3B -58(4) . . . . ?
C26B S3B C23B C10 -172(3) . . . . ?
C26B S3B C23B S4B -59(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
