# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 2252742'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2022-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Cl Cu N4 S2'
_chemical_formula_sum            'C42 H40 Cl Cu N4 S2'
_chemical_formula_weight         763.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   28.019(3)
_cell_length_b                   10.1880(9)
_cell_length_c                   14.1144(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.370(3)
_cell_angle_gamma                90
_cell_volume                     3640.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3856
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1477 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.9025.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29121
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.104
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2381
_reflns_number_total             4013
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.017
_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)+(0.0379P)²+1.7611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.1041
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C3(H3), C2(H2)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_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 0.500000 0.73064(5) 0.750000 0.05458(18) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.50925(10) 0.750000 0.0680(3) Uani 1 2 d S T P . .
S1 S 0.43326(3) 0.84412(6) 0.76108(6) 0.0490(2) Uani 1 1 d . . . . .
N1 N 0.38530(8) 0.62522(19) 0.79367(16) 0.0415(5) Uani 1 1 d . . . . .
N2 N 0.43574(9) 0.7254(2) 0.93738(17) 0.0456(5) Uani 1 1 d . . . . .
C1 C 0.41766(10) 0.7297(2) 0.8317(2) 0.0391(6) Uani 1 1 d . . . . .
C7 C 0.35996(11) 0.5885(3) 0.6821(2) 0.0456(7) Uani 1 1 d . . . . .
H7A H 0.383937 0.533864 0.666165 0.055 Uiso 1 1 calc R U . . .
H7B H 0.352924 0.667161 0.639526 0.055 Uiso 1 1 calc R U . . .
C8 C 0.30906(10) 0.5154(2) 0.65437(19) 0.0405(6) Uani 1 1 d . . . . .
C9 C 0.26206(11) 0.5868(2) 0.62750(19) 0.0420(6) Uani 1 1 d . . . . .
C10 C 0.26016(12) 0.7264(3) 0.6277(2) 0.0526(7) Uani 1 1 d . . . . .
H10 H 0.291453 0.773669 0.649146 0.063 Uiso 1 1 calc R U . . .
C11 C 0.21417(13) 0.7919(3) 0.5976(2) 0.0622(8) Uani 1 1 d . . . . .
H11 H 0.214260 0.883143 0.598508 0.075 Uiso 1 1 calc R U . . .
C12 C 0.16628(13) 0.7241(3) 0.5649(3) 0.0647(9) Uani 1 1 d . . . . .
H12 H 0.134780 0.770618 0.542813 0.078 Uiso 1 1 calc R U . . .
C13 C 0.16557(12) 0.5926(3) 0.5652(2) 0.0613(8) Uani 1 1 d . . . . .
H13 H 0.133445 0.549011 0.543767 0.074 Uiso 1 1 calc R U . . .
C14 C 0.21277(11) 0.5184(3) 0.5976(2) 0.0466(7) Uani 1 1 d . . . . .
C15 C 0.21331(12) 0.3821(3) 0.6005(2) 0.0522(7) Uani 1 1 d . . . . .
H15 H 0.181582 0.337661 0.582118 0.063 Uiso 1 1 calc R U . . .
C16 C 0.25911(12) 0.3102(3) 0.6295(2) 0.0467(7) Uani 1 1 d . . . . .
C17 C 0.25914(15) 0.1704(3) 0.6334(2) 0.0617(8) Uani 1 1 d . . . . .
H17 H 0.227421 0.126269 0.615871 0.074 Uiso 1 1 calc R U . . .
C18 C 0.30373(16) 0.1012(3) 0.6618(3) 0.0692(10) Uani 1 1 d . . . . .
H18 H 0.302655 0.010084 0.664191 0.083 Uiso 1 1 calc R U . . .
C19 C 0.35218(15) 0.1652(3) 0.6879(2) 0.0640(9) Uani 1 1 d . . . . .
H19 H 0.382929 0.116055 0.707674 0.077 Uiso 1 1 calc R U . . .
C20 C 0.35449(12) 0.2980(3) 0.6846(2) 0.0541(7) Uani 1 1 d . . . . .
H20 H 0.386873 0.338456 0.701468 0.065 Uiso 1 1 calc R U . . .
C21 C 0.30847(11) 0.3768(2) 0.6560(2) 0.0436(6) Uani 1 1 d . . . . .
C3 C 0.38466(12) 0.5542(3) 0.8760(2) 0.0547(8) Uani 1 1 d . . . . .
H3 H 0.365742 0.477405 0.870760 0.066 Uiso 1 1 calc R U . . .
C2 C 0.41609(12) 0.6152(3) 0.9651(2) 0.0559(8) Uani 1 1 d . . . . .
H2 H 0.423314 0.588239 1.032843 0.067 Uiso 1 1 calc R U . . .
C4 C 0.47486(12) 0.8167(3) 1.0104(2) 0.0561(8) Uani 1 1 d . . . . .
H4 H 0.472694 0.898938 0.972753 0.067 Uiso 1 1 calc R U . . .
C6 C 0.46317(14) 0.8471(3) 1.1026(3) 0.0757(10) Uani 1 1 d . . . . .
H6A H 0.486025 0.916257 1.143426 0.114 Uiso 1 1 calc R U . . .
H6B H 0.468980 0.770084 1.145342 0.114 Uiso 1 1 calc R U . . .
H6C H 0.427038 0.874458 1.078035 0.114 Uiso 1 1 calc R U . . .
C5 C 0.52930(14) 0.7613(4) 1.0430(3) 0.1023(14) Uani 1 1 d . . . . .
H5A H 0.535551 0.746952 0.982074 0.153 Uiso 1 1 calc R U . . .
H5B H 0.532178 0.679439 1.078830 0.153 Uiso 1 1 calc R U . . .
H5C H 0.554965 0.821958 1.089099 0.153 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2555(11) . ?
Cu1 S1 2.2603(8) 2_656 ?
Cu1 S1 2.2603(7) . ?
S1 C1 1.708(2) . ?
N1 C1 1.351(3) . ?
N1 C7 1.472(3) . ?
N1 C3 1.376(3) . ?
N2 C1 1.355(3) . ?
N2 C2 1.379(3) . ?
N2 C4 1.470(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.504(4) . ?
C8 C9 1.407(4) . ?
C8 C21 1.413(3) . ?
C9 C10 1.423(4) . ?
C9 C14 1.440(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.348(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.340(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.418(4) . ?
C14 C15 1.389(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(4) . ?
C16 C17 1.425(4) . ?
C16 C21 1.438(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.338(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.405(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.356(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.422(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.339(4) . ?
C2 H2 0.9300 . ?
C4 H4 0.9800 . ?
C4 C6 1.505(4) . ?
C4 C5 1.502(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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 S1 120.76(2) . . ?
Cl1 Cu1 S1 120.76(2) . 2_656 ?
S1 Cu1 S1 118.48(4) . 2_656 ?
C1 S1 Cu1 96.75(9) . . ?
C1 N1 C7 124.0(2) . . ?
C1 N1 C3 109.1(2) . . ?
C3 N1 C7 126.5(2) . . ?
C1 N2 C2 109.4(2) . . ?
C1 N2 C4 124.5(2) . . ?
C2 N2 C4 125.8(2) . . ?
N1 C1 S1 127.0(2) . . ?
N1 C1 N2 106.4(2) . . ?
N2 C1 S1 126.6(2) . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
N1 C7 C8 111.9(2) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 C21 120.3(2) . . ?
C21 C8 C7 120.5(2) . . ?
C8 C9 C10 123.2(2) . . ?
C8 C9 C14 119.9(2) . . ?
C10 C9 C14 116.9(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C9 118.8(3) . . ?
C15 C14 C9 118.6(3) . . ?
C15 C14 C13 122.6(3) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.5(3) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 121.8(3) . . ?
C15 C16 C21 119.7(2) . . ?
C17 C16 C21 118.5(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.5(3) . . ?
C21 C20 H20 119.3 . . ?
C8 C21 C16 118.9(2) . . ?
C8 C21 C20 123.6(3) . . ?
C20 C21 C16 117.5(2) . . ?
N1 C3 H3 126.0 . . ?
C2 C3 N1 107.9(2) . . ?
C2 C3 H3 126.0 . . ?
N2 C2 H2 126.5 . . ?
C3 C2 N2 107.1(2) . . ?
C3 C2 H2 126.5 . . ?
N2 C4 H4 107.9 . . ?
N2 C4 C6 111.3(2) . . ?
N2 C4 C5 109.4(3) . . ?
C6 C4 H4 107.9 . . ?
C5 C4 H4 107.9 . . ?
C5 C4 C6 112.4(3) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 -85.2(2) . . . . ?
Cu1 S1 C1 N2 94.3(2) . . . . ?
N1 C7 C8 C9 85.9(3) . . . . ?
N1 C7 C8 C21 -93.7(3) . . . . ?
N1 C3 C2 N2 0.7(3) . . . . ?
C1 N1 C7 C8 -152.9(2) . . . . ?
C1 N1 C3 C2 0.7(3) . . . . ?
C1 N2 C2 C3 -1.9(3) . . . . ?
C1 N2 C4 C6 144.2(3) . . . . ?
C1 N2 C4 C5 -91.0(3) . . . . ?
C7 N1 C1 S1 3.7(4) . . . . ?
C7 N1 C1 N2 -175.8(2) . . . . ?
C7 N1 C3 C2 174.5(3) . . . . ?
C7 C8 C9 C10 -1.7(4) . . . . ?
C7 C8 C9 C14 178.0(2) . . . . ?
C7 C8 C21 C16 179.7(2) . . . . ?
C7 C8 C21 C20 1.0(4) . . . . ?
C8 C9 C10 C11 177.4(3) . . . . ?
C8 C9 C14 C13 -176.5(2) . . . . ?
C8 C9 C14 C15 2.8(4) . . . . ?
C9 C8 C21 C16 0.2(4) . . . . ?
C9 C8 C21 C20 -178.5(2) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C9 C14 C15 C16 -0.9(4) . . . . ?
C10 C9 C14 C13 3.2(4) . . . . ?
C10 C9 C14 C15 -177.5(2) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C13 C14 C9 -1.9(4) . . . . ?
C12 C13 C14 C15 178.9(3) . . . . ?
C13 C14 C15 C16 178.4(3) . . . . ?
C14 C9 C10 C11 -2.4(4) . . . . ?
C14 C15 C16 C17 179.1(3) . . . . ?
C14 C15 C16 C21 -1.3(4) . . . . ?
C15 C16 C17 C18 -179.9(3) . . . . ?
C15 C16 C21 C8 1.7(4) . . . . ?
C15 C16 C21 C20 -179.5(2) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C17 C16 C21 C8 -178.8(2) . . . . ?
C17 C16 C21 C20 0.0(4) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C8 178.1(3) . . . . ?
C19 C20 C21 C16 -0.7(4) . . . . ?
C21 C8 C9 C10 177.8(2) . . . . ?
C21 C8 C9 C14 -2.4(4) . . . . ?
C21 C16 C17 C18 0.5(4) . . . . ?
C3 N1 C1 S1 177.7(2) . . . . ?
C3 N1 C1 N2 -1.8(3) . . . . ?
C3 N1 C7 C8 34.2(4) . . . . ?
C2 N2 C1 S1 -177.3(2) . . . . ?
C2 N2 C1 N1 2.3(3) . . . . ?
C2 N2 C4 C6 -43.1(4) . . . . ?
C2 N2 C4 C5 81.7(4) . . . . ?
C4 N2 C1 S1 -3.5(4) . . . . ?
C4 N2 C1 N1 176.0(2) . . . . ?
C4 N2 C2 C3 -175.5(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2252743'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-02-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Cl Cu N4 Se2'
_chemical_formula_sum            'C42 H40 Cl Cu N4 Se2'
_chemical_formula_weight         857.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   28.1069(7)
_cell_length_b                   10.3068(3)
_cell_length_c                   14.1975(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.1600(10)
_cell_angle_gamma                90
_cell_volume                     3691.60(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6728
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      24.518
_cell_measurement_theta_min      2.444
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    2.672
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0828 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.8676.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22075
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.220
_diffrn_reflns_theta_min         2.134
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2987
_reflns_number_total             4099
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.033
_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)+(0.0283P)²+2.0927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C19(H19), C18(H18), C17(H17), C16(H16), C14(H14), C13(H13),
 C12(H12), C11(H11), C10(H10)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_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
Se1 Se 0.43079(2) 0.85652(2) 0.75912(2) 0.04506(10) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.73325(5) 0.750000 0.05006(14) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.51566(10) 0.750000 0.0653(3) Uani 1 2 d S T P . .
C1 C 0.41528(9) 0.7290(2) 0.83484(19) 0.0360(6) Uani 1 1 d . . . . .
N1 N 0.38378(8) 0.62451(18) 0.79464(15) 0.0360(5) Uani 1 1 d . . . . .
N2 N 0.43435(8) 0.7209(2) 0.93988(16) 0.0414(5) Uani 1 1 d . . . . .
C2 C 0.38449(11) 0.5500(3) 0.8758(2) 0.0488(7) Uani 1 1 d . . . . .
H2 H 0.366311 0.472538 0.869334 0.059 Uiso 1 1 calc R U . . .
C3 C 0.41602(11) 0.6091(3) 0.9655(2) 0.0507(7) Uani 1 1 d . . . . .
H3 H 0.424103 0.580033 1.032861 0.061 Uiso 1 1 calc R U . . .
C4 C 0.47299(11) 0.8130(3) 1.0151(2) 0.0518(7) Uani 1 1 d . . . . .
H4 H 0.470712 0.894612 0.978000 0.062 Uiso 1 1 calc R U . . .
C6 C 0.52799(12) 0.7594(4) 1.0505(3) 0.0975(14) Uani 1 1 d . . . . .
H6A H 0.534143 0.742005 0.990322 0.146 Uiso 1 1 calc R U . . .
H6B H 0.531477 0.680413 1.088846 0.146 Uiso 1 1 calc R U . . .
H6C H 0.553460 0.821513 1.094833 0.146 Uiso 1 1 calc R U . . .
C5 C 0.45977(14) 0.8411(3) 1.1051(2) 0.0718(10) Uani 1 1 d . . . . .
H5A H 0.481096 0.912093 1.145725 0.108 Uiso 1 1 calc R U . . .
H5B H 0.466841 0.765608 1.148840 0.108 Uiso 1 1 calc R U . . .
H5C H 0.422958 0.863636 1.078173 0.108 Uiso 1 1 calc R U . . .
C7 C 0.35789(10) 0.5906(3) 0.68242(18) 0.0404(6) Uani 1 1 d . . . . .
H7A H 0.381444 0.536117 0.666191 0.049 Uiso 1 1 calc R U . . .
H7B H 0.351153 0.669091 0.640835 0.049 Uiso 1 1 calc R U . . .
C8 C 0.30622(9) 0.5198(2) 0.65353(17) 0.0364(6) Uani 1 1 d . . . . .
C21 C 0.25943(10) 0.5921(2) 0.62629(18) 0.0366(6) Uani 1 1 d . . . . .
C20 C 0.21019(10) 0.5263(3) 0.59690(19) 0.0417(6) Uani 1 1 d . . . . .
C19 C 0.16288(11) 0.6009(3) 0.5647(2) 0.0567(8) Uani 1 1 d . . . . .
H19 H 0.130601 0.558554 0.544109 0.068 Uiso 1 1 calc R U . . .
C18 C 0.16406(12) 0.7307(3) 0.5635(2) 0.0613(8) Uani 1 1 d . . . . .
H18 H 0.132661 0.777449 0.541239 0.074 Uiso 1 1 calc R U . . .
C17 C 0.21227(12) 0.7967(3) 0.5955(2) 0.0553(8) Uani 1 1 d . . . . .
H17 H 0.212621 0.886909 0.595657 0.066 Uiso 1 1 calc R U . . .
C16 C 0.25836(11) 0.7308(3) 0.6261(2) 0.0481(7) Uani 1 1 d . . . . .
H16 H 0.289934 0.776561 0.647394 0.058 Uiso 1 1 calc R U . . .
C14 C 0.20974(11) 0.3914(3) 0.5994(2) 0.0470(7) Uani 1 1 d . . . . .
H14 H 0.177731 0.348776 0.581339 0.056 Uiso 1 1 calc R U . . .
C15 C 0.25552(11) 0.3184(3) 0.62789(19) 0.0425(6) Uani 1 1 d . . . . .
C13 C 0.25444(13) 0.1805(3) 0.6310(2) 0.0547(8) Uani 1 1 d . . . . .
H13 H 0.222513 0.138000 0.614100 0.066 Uiso 1 1 calc R U . . .
C12 C 0.29905(14) 0.1108(3) 0.6580(2) 0.0632(9) Uani 1 1 d . . . . .
H12 H 0.297639 0.020661 0.659449 0.076 Uiso 1 1 calc R U . . .
C11 C 0.34773(13) 0.1730(3) 0.6841(2) 0.0586(8) Uani 1 1 d . . . . .
H11 H 0.378259 0.123603 0.703066 0.070 Uiso 1 1 calc R U . . .
C10 C 0.35081(11) 0.3041(3) 0.6821(2) 0.0482(7) Uani 1 1 d . . . . .
H10 H 0.383423 0.343182 0.699266 0.058 Uiso 1 1 calc R U . . .
C9 C 0.30491(10) 0.3833(2) 0.65408(18) 0.0372(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Cu1 2.3742(4) . ?
Se1 C1 1.867(2) . ?
Cu1 Cl1 2.2426(12) . ?
C1 N1 1.351(3) . ?
C1 N2 1.347(3) . ?
N1 C2 1.378(3) . ?
N1 C7 1.472(3) . ?
N2 C3 1.375(3) . ?
N2 C4 1.482(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.335(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9800 . ?
C4 C6 1.504(4) . ?
C4 C5 1.508(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.511(3) . ?
C8 C21 1.409(3) . ?
C8 C9 1.407(3) . ?
C21 C20 1.429(3) . ?
C21 C16 1.429(4) . ?
C20 C19 1.425(4) . ?
C20 C14 1.391(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.339(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.401(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.354(4) . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.388(4) . ?
C15 C13 1.423(4) . ?
C15 C9 1.435(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.346(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.405(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.355(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.427(4) . ?

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
C1 Se1 Cu1 93.43(7) . . ?
Se1 Cu1 Se1 115.29(2) . 2_656 ?
Cl1 Cu1 Se1 122.354(12) . . ?
Cl1 Cu1 Se1 122.353(12) . 2_656 ?
N1 C1 Se1 126.44(18) . . ?
N2 C1 Se1 126.97(18) . . ?
N2 C1 N1 106.6(2) . . ?
C1 N1 C2 109.0(2) . . ?
C1 N1 C7 124.5(2) . . ?
C2 N1 C7 126.2(2) . . ?
C1 N2 C3 109.4(2) . . ?
C1 N2 C4 124.5(2) . . ?
C3 N2 C4 125.9(2) . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.6(2) . . ?
C3 C2 H2 126.2 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.4(2) . . ?
C2 C3 H3 126.3 . . ?
N2 C4 H4 108.0 . . ?
N2 C4 C6 108.9(3) . . ?
N2 C4 C5 111.0(2) . . ?
C6 C4 H4 108.0 . . ?
C6 C4 C5 112.9(3) . . ?
C5 C4 H4 108.0 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
N1 C7 C8 111.4(2) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C21 C8 C7 119.2(2) . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 C21 120.5(2) . . ?
C8 C21 C20 119.7(2) . . ?
C8 C21 C16 123.1(2) . . ?
C20 C21 C16 117.2(2) . . ?
C19 C20 C21 119.0(2) . . ?
C14 C20 C21 119.1(2) . . ?
C14 C20 C19 122.0(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C21 C16 H16 119.4 . . ?
C17 C16 C21 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C20 C14 H14 118.9 . . ?
C15 C14 C20 122.1(2) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C13 121.4(3) . . ?
C14 C15 C9 119.3(2) . . ?
C13 C15 C9 119.3(3) . . ?
C15 C13 H13 119.6 . . ?
C12 C13 C15 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.5 . . ?
C11 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C8 C9 C15 119.3(2) . . ?
C8 C9 C10 123.4(2) . . ?
C10 C9 C15 117.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C1 N1 C2 176.85(19) . . . . ?
Se1 C1 N1 C7 2.8(3) . . . . ?
Se1 C1 N2 C3 -176.4(2) . . . . ?
Se1 C1 N2 C4 -1.6(4) . . . . ?
Cu1 Se1 C1 N1 -83.9(2) . . . . ?
Cu1 Se1 C1 N2 94.0(2) . . . . ?
C1 N1 C2 C3 0.4(3) . . . . ?
C1 N1 C7 C8 -150.1(2) . . . . ?
C1 N2 C3 C2 -1.6(3) . . . . ?
C1 N2 C4 C6 -94.2(3) . . . . ?
C1 N2 C4 C5 140.9(3) . . . . ?
N1 C1 N2 C3 1.8(3) . . . . ?
N1 C1 N2 C4 176.7(2) . . . . ?
N1 C2 C3 N2 0.7(3) . . . . ?
N1 C7 C8 C21 86.4(3) . . . . ?
N1 C7 C8 C9 -93.5(3) . . . . ?
N2 C1 N1 C2 -1.4(3) . . . . ?
N2 C1 N1 C7 -175.4(2) . . . . ?
C2 N1 C7 C8 37.0(3) . . . . ?
C3 N2 C4 C6 79.7(4) . . . . ?
C3 N2 C4 C5 -45.1(4) . . . . ?
C4 N2 C3 C2 -176.3(3) . . . . ?
C7 N1 C2 C3 174.3(2) . . . . ?
C7 C8 C21 C20 178.8(2) . . . . ?
C7 C8 C21 C16 -1.0(4) . . . . ?
C7 C8 C9 C15 179.1(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C21 C20 C19 -177.0(2) . . . . ?
C8 C21 C20 C14 2.3(4) . . . . ?
C8 C21 C16 C17 177.4(3) . . . . ?
C21 C8 C9 C15 -0.8(3) . . . . ?
C21 C8 C9 C10 -179.2(2) . . . . ?
C21 C20 C19 C18 -1.3(4) . . . . ?
C21 C20 C14 C15 -1.1(4) . . . . ?
C20 C21 C16 C17 -2.4(4) . . . . ?
C20 C19 C18 C17 -0.9(5) . . . . ?
C20 C14 C15 C13 179.4(3) . . . . ?
C20 C14 C15 C9 -1.1(4) . . . . ?
C19 C20 C14 C15 178.2(3) . . . . ?
C19 C18 C17 C16 1.4(5) . . . . ?
C18 C17 C16 C21 0.4(4) . . . . ?
C16 C21 C20 C19 2.9(4) . . . . ?
C16 C21 C20 C14 -177.9(2) . . . . ?
C14 C20 C19 C18 179.5(3) . . . . ?
C14 C15 C13 C12 179.5(3) . . . . ?
C14 C15 C9 C8 2.0(4) . . . . ?
C14 C15 C9 C10 -179.5(2) . . . . ?
C15 C13 C12 C11 0.2(5) . . . . ?
C13 C15 C9 C8 -178.5(2) . . . . ?
C13 C15 C9 C10 0.0(4) . . . . ?
C13 C12 C11 C10 -0.4(5) . . . . ?
C12 C11 C10 C9 0.4(5) . . . . ?
C11 C10 C9 C8 178.2(3) . . . . ?
C11 C10 C9 C15 -0.2(4) . . . . ?
C9 C8 C21 C20 -1.3(3) . . . . ?
C9 C8 C21 C16 178.9(2) . . . . ?
C9 C15 C13 C12 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2252748'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-06-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Cat 7'
_chemical_formula_moiety         'C22 H26 Cu N6 S2, F6 P'
_chemical_formula_sum            'C22 H26 Cu F6 N6 P S2'
_chemical_formula_weight         647.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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                   11.7935(7)
_cell_length_b                   12.0809(7)
_cell_length_c                   12.2924(7)
_cell_angle_alpha                102.000(2)
_cell_angle_beta                 110.065(2)
_cell_angle_gamma                111.341(2)
_cell_volume                     1417.11(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8696
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1121 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.8698.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_preparation       CH2Cl2
_exptl_crystal_recrystallization_method CHCl3
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33022
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.907
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4213
_reflns_number_total             6254
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.018
_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)+(0.0631P)²+0.9304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1421
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C9(H9), C20(H20)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19)
1.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_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
Cu1 Cu 0.23481(4) 0.37166(4) 0.58449(4) 0.06293(17) Uani 1 1 d . . . . .
S1 S 0.06810(9) 0.16981(9) 0.45956(10) 0.0649(3) Uani 1 1 d . . . . .
P1 P 0.25472(10) 0.81805(10) 1.10895(10) 0.0658(3) Uani 1 1 d . . . . .
F1 F 0.1745(3) 0.8781(3) 1.0404(4) 0.1629(18) Uani 1 1 d . . . . .
N1 N -0.1940(3) 0.1259(3) 0.3775(3) 0.0577(7) Uani 1 1 d . . . . .
C1 C -0.0642(3) 0.2016(3) 0.4030(3) 0.0477(7) Uani 1 1 d . . . . .
S2 S 0.46570(8) 0.44946(8) 0.67164(8) 0.0553(2) Uani 1 1 d . . . . .
F2 F 0.3872(3) 0.9536(2) 1.1788(3) 0.1150(10) Uani 1 1 d . . . . .
N2 N -0.0651(3) 0.3023(2) 0.3688(2) 0.0502(6) Uani 1 1 d . . . . .
C2 C -0.2771(4) 0.1754(4) 0.3247(4) 0.0764(12) Uani 1 1 d . . . . .
H2 H -0.371235 0.139248 0.297214 0.092 Uiso 1 1 calc R U . . .
F3 F 0.2171(4) 0.8417(4) 1.2177(3) 0.1652(18) Uani 1 1 d . . . . .
N3 N 0.1666(3) 0.4586(3) 0.4609(3) 0.0577(7) Uani 1 1 d . . . . .
C3 C -0.1988(4) 0.2843(4) 0.3199(4) 0.0715(11) Uani 1 1 d . . . . .
H3 H -0.227971 0.338512 0.289467 0.086 Uiso 1 1 calc R U . . .
F4 F 0.3390(4) 0.7566(3) 1.1807(4) 0.1427(14) Uani 1 1 d . . . . .
N4 N 0.2319(3) 0.4274(3) 0.7588(3) 0.0570(7) Uani 1 1 d . . . . .
C4 C 0.0430(3) 0.4024(3) 0.3647(3) 0.0482(7) Uani 1 1 d . . . . .
F5 F 0.1218(3) 0.6820(2) 1.0389(3) 0.1024(9) Uani 1 1 d . . . . .
N5 N 0.4459(3) 0.6127(2) 0.8497(2) 0.0478(6) Uani 1 1 d . . . . .
C5 C 0.0124(4) 0.4357(4) 0.2617(3) 0.0663(10) Uani 1 1 d . . . . .
H5 H -0.075638 0.391987 0.195120 0.080 Uiso 1 1 calc R U . . .
F6 F 0.2944(4) 0.7812(4) 1.0039(4) 0.1363(12) Uani 1 1 d . . . . .
N6 N 0.6100(3) 0.7073(3) 0.8058(3) 0.0531(7) Uani 1 1 d . . . . .
C6 C 0.1154(4) 0.5353(4) 0.2601(4) 0.0737(11) Uani 1 1 d . . . . .
H6 H 0.097800 0.560677 0.192323 0.088 Uiso 1 1 calc R U . . .
C7 C 0.2429(4) 0.5963(4) 0.3580(4) 0.0743(11) Uani 1 1 d . . . . .
H7 H 0.313774 0.664908 0.359483 0.089 Uiso 1 1 calc R U . . .
C8 C 0.2648(4) 0.5543(4) 0.4545(4) 0.0756(11) Uani 1 1 d . . . . .
H8 H 0.353238 0.594477 0.520011 0.091 Uiso 1 1 calc R U . . .
C9 C -0.2402(4) 0.0033(4) 0.3958(4) 0.0728(11) Uani 1 1 d . . . . .
H9 H -0.159470 0.002997 0.454521 0.087 Uiso 1 1 calc R U . . .
C10 C -0.3354(6) -0.0055(6) 0.4540(5) 0.1135(19) Uani 1 1 d . . . . .
H10A H -0.290371 0.068434 0.530180 0.170 Uiso 1 1 calc R U . . .
H10B H -0.359287 -0.081918 0.472144 0.170 Uiso 1 1 calc R U . . .
H10C H -0.416941 -0.008433 0.396789 0.170 Uiso 1 1 calc R U . . .
C11 C -0.3031(5) -0.1063(4) 0.2749(5) 0.0998(15) Uani 1 1 d . . . . .
H11A H -0.380154 -0.105621 0.214461 0.150 Uiso 1 1 calc R U . . .
H11B H -0.333210 -0.185664 0.287516 0.150 Uiso 1 1 calc R U . . .
H11C H -0.236548 -0.098186 0.244769 0.150 Uiso 1 1 calc R U . . .
C12 C 0.5068(3) 0.5910(3) 0.7763(3) 0.0450(7) Uani 1 1 d . . . . .
C13 C 0.6126(4) 0.8009(3) 0.8951(4) 0.0656(9) Uani 1 1 d . . . . .
H13 H 0.673341 0.888405 0.929479 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5127(4) 0.7429(3) 0.9229(3) 0.0616(9) Uani 1 1 d . . . . .
H14 H 0.491470 0.782451 0.980833 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3407(3) 0.5198(3) 0.8634(3) 0.0476(7) Uani 1 1 d . . . . .
C16 C 0.3554(4) 0.5320(4) 0.9823(3) 0.0580(8) Uani 1 1 d . . . . .
H16 H 0.434627 0.596549 1.052742 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2497(4) 0.4463(4) 0.9937(4) 0.0721(11) Uani 1 1 d . . . . .
H17 H 0.255085 0.453770 1.072414 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1368(4) 0.3501(5) 0.8886(4) 0.0779(12) Uani 1 1 d . . . . .
H18 H 0.064758 0.290584 0.894564 0.093 Uiso 1 1 calc R U . . .
C19 C 0.1316(4) 0.3428(4) 0.7731(4) 0.0727(11) Uani 1 1 d . . . . .
H19 H 0.055071 0.276259 0.701821 0.087 Uiso 1 1 calc R U . . .
C20 C 0.7022(4) 0.7328(4) 0.7461(4) 0.0651(10) Uani 1 1 d . . . . .
H20 H 0.688040 0.650083 0.695723 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6643(5) 0.7996(5) 0.6602(4) 0.0844(12) Uani 1 1 d . . . . .
H21A H 0.568474 0.750008 0.602019 0.127 Uiso 1 1 calc R U . . .
H21B H 0.717138 0.808057 0.615015 0.127 Uiso 1 1 calc R U . . .
H21C H 0.683040 0.883225 0.708564 0.127 Uiso 1 1 calc R U . . .
C22 C 0.8493(4) 0.8085(6) 0.8450(5) 0.1048(17) Uani 1 1 d . . . . .
H22A H 0.865685 0.890729 0.894372 0.157 Uiso 1 1 calc R U . . .
H22B H 0.908199 0.820568 0.805717 0.157 Uiso 1 1 calc R U . . .
H22C H 0.868121 0.762641 0.898011 0.157 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.2476(10) . ?
Cu1 S2 2.2721(9) . ?
Cu1 N3 2.120(3) . ?
Cu1 N4 2.124(3) . ?
S1 C1 1.694(3) . ?
P1 F1 1.529(3) . ?
P1 F2 1.579(3) . ?
P1 F3 1.551(3) . ?
P1 F4 1.589(3) . ?
P1 F5 1.584(2) . ?
P1 F6 1.553(3) . ?
N1 C1 1.345(4) . ?
N1 C2 1.375(4) . ?
N1 C9 1.475(4) . ?
C1 N2 1.369(4) . ?
S2 C12 1.694(3) . ?
N2 C3 1.393(4) . ?
N2 C4 1.428(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.332(5) . ?
N3 C4 1.322(4) . ?
N3 C8 1.345(4) . ?
C3 H3 0.9300 . ?
N4 C15 1.332(4) . ?
N4 C19 1.346(4) . ?
C4 C5 1.378(4) . ?
N5 C12 1.372(4) . ?
N5 C14 1.389(4) . ?
N5 C15 1.426(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(5) . ?
N6 C12 1.352(4) . ?
N6 C13 1.385(4) . ?
N6 C20 1.488(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.355(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.510(7) . ?
C9 C11 1.491(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.331(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9800 . ?
C20 C21 1.503(6) . ?
C20 C22 1.504(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
S1 Cu1 S2 128.82(4) . . ?
N3 Cu1 S1 95.92(8) . . ?
N3 Cu1 S2 112.17(8) . . ?
N3 Cu1 N4 116.25(11) . . ?
N4 Cu1 S1 110.66(8) . . ?
N4 Cu1 S2 94.51(8) . . ?
C1 S1 Cu1 98.60(11) . . ?
F1 P1 F2 89.40(17) . . ?
F1 P1 F3 93.1(3) . . ?
F1 P1 F4 179.6(2) . . ?
F1 P1 F5 90.63(18) . . ?
F1 P1 F6 92.9(3) . . ?
F2 P1 F4 90.21(17) . . ?
F2 P1 F5 180.0(3) . . ?
F3 P1 F2 91.6(2) . . ?
F3 P1 F4 86.8(3) . . ?
F3 P1 F5 88.42(17) . . ?
F3 P1 F6 173.3(3) . . ?
F5 P1 F4 89.76(18) . . ?
F6 P1 F2 91.37(19) . . ?
F6 P1 F4 87.1(2) . . ?
F6 P1 F5 88.65(17) . . ?
C1 N1 C2 110.0(3) . . ?
C1 N1 C9 124.3(3) . . ?
C2 N1 C9 125.6(3) . . ?
N1 C1 S1 125.1(2) . . ?
N1 C1 N2 106.1(3) . . ?
N2 C1 S1 128.7(2) . . ?
C12 S2 Cu1 96.45(10) . . ?
C1 N2 C3 108.5(3) . . ?
C1 N2 C4 128.6(3) . . ?
C3 N2 C4 122.3(3) . . ?
N1 C2 H2 126.1 . . ?
C3 C2 N1 107.7(3) . . ?
C3 C2 H2 126.1 . . ?
C4 N3 Cu1 124.1(2) . . ?
C4 N3 C8 115.9(3) . . ?
C8 N3 Cu1 116.3(2) . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.5(3) . . ?
C2 C3 H3 126.2 . . ?
C15 N4 Cu1 123.4(2) . . ?
C15 N4 C19 116.4(3) . . ?
C19 N4 Cu1 117.2(3) . . ?
N3 C4 N2 117.8(3) . . ?
N3 C4 C5 123.9(3) . . ?
C5 C4 N2 118.3(3) . . ?
C12 N5 C14 109.2(3) . . ?
C12 N5 C15 127.8(3) . . ?
C14 N5 C15 122.6(3) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 H5 120.9 . . ?
C12 N6 C13 110.0(3) . . ?
C12 N6 C20 125.2(3) . . ?
C13 N6 C20 124.7(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.3(3) . . ?
C8 C7 H7 120.9 . . ?
N3 C8 C7 124.3(4) . . ?
N3 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
N1 C9 H9 107.9 . . ?
N1 C9 C10 109.7(4) . . ?
N1 C9 C11 110.0(3) . . ?
C10 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C11 C9 C10 113.2(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 S2 128.2(2) . . ?
N6 C12 S2 126.2(2) . . ?
N6 C12 N5 105.6(3) . . ?
N6 C13 H13 126.2 . . ?
C14 C13 N6 107.7(3) . . ?
C14 C13 H13 126.2 . . ?
N5 C14 H14 126.2 . . ?
C13 C14 N5 107.5(3) . . ?
C13 C14 H14 126.2 . . ?
N4 C15 N5 117.1(3) . . ?
N4 C15 C16 124.0(3) . . ?
C16 C15 N5 118.9(3) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(4) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
N4 C19 C18 123.2(4) . . ?
N4 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
N6 C20 H20 108.2 . . ?
N6 C20 C21 109.3(3) . . ?
N6 C20 C22 110.0(3) . . ?
C21 C20 H20 108.2 . . ?
C21 C20 C22 112.6(4) . . ?
C22 C20 H20 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 -144.0(3) . . . . ?
Cu1 S1 C1 N2 39.2(3) . . . . ?
Cu1 S2 C12 N5 42.7(3) . . . . ?
Cu1 S2 C12 N6 -138.3(3) . . . . ?
Cu1 N3 C4 N2 24.0(4) . . . . ?
Cu1 N3 C4 C5 -156.7(3) . . . . ?
Cu1 N3 C8 C7 160.5(4) . . . . ?
Cu1 N4 C15 N5 22.1(4) . . . . ?
Cu1 N4 C15 C16 -159.5(3) . . . . ?
Cu1 N4 C19 C18 162.4(3) . . . . ?
S1 C1 N2 C3 176.1(3) . . . . ?
S1 C1 N2 C4 4.3(5) . . . . ?
N1 C1 N2 C3 -1.2(4) . . . . ?
N1 C1 N2 C4 -173.0(3) . . . . ?
N1 C2 C3 N2 0.8(5) . . . . ?
C1 N1 C2 C3 -1.6(5) . . . . ?
C1 N1 C9 C10 137.1(4) . . . . ?
C1 N1 C9 C11 -97.8(4) . . . . ?
C1 N2 C3 C2 0.2(5) . . . . ?
C1 N2 C4 N3 -45.1(5) . . . . ?
C1 N2 C4 C5 135.5(4) . . . . ?
N2 C4 C5 C6 177.6(3) . . . . ?
C2 N1 C1 S1 -175.7(3) . . . . ?
C2 N1 C1 N2 1.7(4) . . . . ?
C2 N1 C9 C10 -47.6(5) . . . . ?
C2 N1 C9 C11 77.5(5) . . . . ?
N3 C4 C5 C6 -1.7(6) . . . . ?
C3 N2 C4 N3 144.1(3) . . . . ?
C3 N2 C4 C5 -35.3(5) . . . . ?
N4 C15 C16 C17 -2.1(5) . . . . ?
C4 N2 C3 C2 172.7(3) . . . . ?
C4 N3 C8 C7 1.3(6) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
N5 C15 C16 C17 176.2(3) . . . . ?
C5 C6 C7 C8 1.2(7) . . . . ?
N6 C13 C14 N5 -0.7(4) . . . . ?
C6 C7 C8 N3 -2.3(7) . . . . ?
C8 N3 C4 N2 -178.5(3) . . . . ?
C8 N3 C4 C5 0.7(5) . . . . ?
C9 N1 C1 S1 0.2(5) . . . . ?
C9 N1 C1 N2 177.7(3) . . . . ?
C9 N1 C2 C3 -177.5(4) . . . . ?
C12 N5 C14 C13 0.2(4) . . . . ?
C12 N5 C15 N4 -48.5(4) . . . . ?
C12 N5 C15 C16 133.0(3) . . . . ?
C12 N6 C13 C14 1.0(4) . . . . ?
C12 N6 C20 C21 106.1(4) . . . . ?
C12 N6 C20 C22 -129.7(4) . . . . ?
C13 N6 C12 S2 -179.9(3) . . . . ?
C13 N6 C12 N5 -0.8(3) . . . . ?
C13 N6 C20 C21 -70.1(5) . . . . ?
C13 N6 C20 C22 54.0(5) . . . . ?
C14 N5 C12 S2 179.5(2) . . . . ?
C14 N5 C12 N6 0.4(3) . . . . ?
C14 N5 C15 N4 138.7(3) . . . . ?
C14 N5 C15 C16 -39.8(4) . . . . ?
C15 N4 C19 C18 1.2(6) . . . . ?
C15 N5 C12 S2 5.9(4) . . . . ?
C15 N5 C12 N6 -173.2(3) . . . . ?
C15 N5 C14 C13 174.2(3) . . . . ?
C15 C16 C17 C18 2.2(6) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 C18 C19 N4 -1.0(6) . . . . ?
C19 N4 C15 N5 -178.0(3) . . . . ?
C19 N4 C15 C16 0.4(5) . . . . ?
C20 N6 C12 S2 3.3(5) . . . . ?
C20 N6 C12 N5 -177.5(3) . . . . ?
C20 N6 C13 C14 177.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2252744'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Br Cu N4 S2'
_chemical_formula_sum            'C40 H40 Br Cu N6 S2'
_chemical_formula_weight         812.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   28.070(16)
_cell_length_b                   10.219(5)
_cell_length_c                   14.185(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.84(3)
_cell_angle_gamma                90
_cell_volume                     3693(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5385
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.738
_cell_measurement_theta_min      2.458
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1540 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.8620.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31839
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.268
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2416
_reflns_number_total             4106
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+1.5182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C13(H13),
 C12(H12), C11(H11), C10(H10)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_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
Br1 Br 0.500000 0.48579(5) 0.250000 0.0708(2) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.25059(6) 0.250000 0.0590(2) Uani 1 2 d S T P . .
S1 S 0.56796(4) 0.14486(8) 0.23832(8) 0.0547(3) Uani 1 1 d . . . . .
C1 C 0.58313(13) 0.2624(3) 0.1686(3) 0.0456(8) Uani 1 1 d . . . . .
N2 N 0.56478(11) 0.2699(3) 0.0642(2) 0.0512(7) Uani 1 1 d . . . . .
N1 N 0.61553(11) 0.3655(2) 0.2075(2) 0.0471(7) Uani 1 1 d . . . . .
C4 C 0.52535(16) 0.1805(4) -0.0098(3) 0.0639(10) Uani 1 1 d . . . . .
H4 H 0.526376 0.098497 0.026771 0.077 Uiso 1 1 calc R U . . .
C6 C 0.53814(19) 0.1493(4) -0.1005(3) 0.0789(13) Uani 1 1 d . . . . .
H6A H 0.573951 0.120750 -0.075246 0.118 Uiso 1 1 calc R U . . .
H6B H 0.533316 0.226225 -0.142421 0.118 Uiso 1 1 calc R U . . .
H6C H 0.515296 0.081202 -0.141564 0.118 Uiso 1 1 calc R U . . .
C5 C 0.47208(18) 0.2391(6) -0.0417(4) 0.1050(18) Uani 1 1 d . . . . .
H5A H 0.465982 0.255931 0.018953 0.158 Uiso 1 1 calc R U . . .
H5B H 0.446003 0.179373 -0.086449 0.158 Uiso 1 1 calc R U . . .
H5C H 0.470017 0.319718 -0.077937 0.158 Uiso 1 1 calc R U . . .
C3 C 0.58504(15) 0.3812(3) 0.0392(3) 0.0607(10) Uani 1 1 d . . . . .
H3 H 0.577950 0.410217 -0.027541 0.073 Uiso 1 1 calc R U . . .
C2 C 0.61627(15) 0.4390(4) 0.1268(3) 0.0585(9) Uani 1 1 d . . . . .
H2 H 0.635287 0.515502 0.132888 0.070 Uiso 1 1 calc R U . . .
C7 C 0.64127(14) 0.3997(3) 0.3188(3) 0.0520(8) Uani 1 1 d . . . . .
H7A H 0.648412 0.320090 0.359770 0.062 Uiso 1 1 calc R U . . .
H7B H 0.617525 0.452764 0.336439 0.062 Uiso 1 1 calc R U . . .
C8 C 0.69208(13) 0.4736(3) 0.3468(2) 0.0481(8) Uani 1 1 d . . . . .
C9 C 0.69250(14) 0.6120(3) 0.3451(2) 0.0486(8) Uani 1 1 d . . . . .
C14 C 0.74138(16) 0.6790(4) 0.3712(3) 0.0570(9) Uani 1 1 d . . . . .
C15 C 0.78742(15) 0.6067(4) 0.3994(3) 0.0620(10) Uani 1 1 d . . . . .
H15 H 0.819006 0.650573 0.416666 0.074 Uiso 1 1 calc R U . . .
C16 C 0.78744(14) 0.4710(4) 0.4023(3) 0.0558(9) Uani 1 1 d . . . . .
C17 C 0.83502(15) 0.3969(4) 0.4341(3) 0.0687(11) Uani 1 1 d . . . . .
H17 H 0.866872 0.440504 0.454098 0.082 Uiso 1 1 calc R U . . .
C18 C 0.83430(17) 0.2659(4) 0.4353(3) 0.0744(12) Uani 1 1 d . . . . .
H18 H 0.865710 0.219781 0.457894 0.089 Uiso 1 1 calc R U . . .
C19 C 0.78709(17) 0.1978(4) 0.4033(3) 0.0695(11) Uani 1 1 d . . . . .
H19 H 0.787188 0.106848 0.402228 0.083 Uiso 1 1 calc R U . . .
C20 C 0.74099(15) 0.2631(3) 0.3737(3) 0.0577(9) Uani 1 1 d . . . . .
H20 H 0.709937 0.215817 0.353103 0.069 Uiso 1 1 calc R U . . .
C21 C 0.73903(13) 0.4022(3) 0.3734(2) 0.0478(8) Uani 1 1 d . . . . .
C13 C 0.74092(19) 0.8192(4) 0.3663(3) 0.0720(12) Uani 1 1 d . . . . .
H13 H 0.772265 0.863925 0.382795 0.086 Uiso 1 1 calc R U . . .
C12 C 0.6964(2) 0.8865(4) 0.3385(4) 0.0804(13) Uani 1 1 d . . . . .
H12 H 0.697055 0.977382 0.335929 0.096 Uiso 1 1 calc R U . . .
C11 C 0.6489(2) 0.8220(4) 0.3134(3) 0.0736(12) Uani 1 1 d . . . . .
H11 H 0.618264 0.870832 0.294112 0.088 Uiso 1 1 calc R U . . .
C10 C 0.64624(16) 0.6899(4) 0.3164(3) 0.0603(9) Uani 1 1 d . . . . .
H10 H 0.614012 0.649408 0.299538 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4036(14) . ?
Cu1 S1 2.2583(14) 2_655 ?
Cu1 S1 2.2582(14) . ?
S1 C1 1.719(3) . ?
C1 N2 1.351(4) . ?
C1 N1 1.349(4) . ?
N2 C4 1.478(4) . ?
N2 C3 1.383(4) . ?
N1 C2 1.376(4) . ?
N1 C7 1.476(4) . ?
C4 H4 0.9800 . ?
C4 C6 1.508(6) . ?
C4 C5 1.493(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.322(5) . ?
C2 H2 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.513(5) . ?
C8 C9 1.414(5) . ?
C8 C21 1.412(5) . ?
C9 C14 1.436(5) . ?
C9 C10 1.429(5) . ?
C14 C15 1.394(5) . ?
C14 C13 1.434(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(5) . ?
C16 C17 1.433(5) . ?
C16 C21 1.428(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.339(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.356(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.423(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.333(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.393(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.354(6) . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 Br1 118.59(3) . . ?
S1 Cu1 Br1 118.59(3) 2_655 . ?
S1 Cu1 S1 122.83(6) . 2_655 ?
C1 S1 Cu1 97.41(12) . . ?
N2 C1 S1 126.7(2) . . ?
N1 C1 S1 126.7(3) . . ?
N1 C1 N2 106.6(3) . . ?
C1 N2 C4 124.8(3) . . ?
C1 N2 C3 108.6(3) . . ?
C3 N2 C4 126.3(3) . . ?
C1 N1 C2 109.2(3) . . ?
C1 N1 C7 124.4(3) . . ?
C2 N1 C7 126.1(3) . . ?
N2 C4 H4 107.8 . . ?
N2 C4 C6 111.1(3) . . ?
N2 C4 C5 108.8(4) . . ?
C6 C4 H4 107.8 . . ?
C5 C4 H4 107.8 . . ?
C5 C4 C6 113.2(4) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C3 H3 126.0 . . ?
C2 C3 N2 107.9(3) . . ?
C2 C3 H3 126.0 . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.6(3) . . ?
C3 C2 H2 126.2 . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
N1 C7 C8 112.5(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C9 C8 C7 120.6(3) . . ?
C21 C8 C7 118.9(3) . . ?
C21 C8 C9 120.5(3) . . ?
C8 C9 C14 119.1(3) . . ?
C8 C9 C10 123.3(3) . . ?
C10 C9 C14 117.6(3) . . ?
C15 C14 C9 119.4(3) . . ?
C15 C14 C13 122.2(4) . . ?
C13 C14 C9 118.4(4) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 C21 119.7(3) . . ?
C21 C16 C17 118.6(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(4) . . ?
C21 C20 H20 119.2 . . ?
C8 C21 C16 119.4(3) . . ?
C8 C21 C20 123.2(3) . . ?
C20 C21 C16 117.4(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 H13 119.4 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.5(4) . . ?
C10 C11 H11 119.2 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N2 -92.3(3) . . . . ?
Cu1 S1 C1 N1 87.4(3) . . . . ?
S1 C1 N2 C4 3.7(5) . . . . ?
S1 C1 N2 C3 177.9(3) . . . . ?
S1 C1 N1 C2 -178.3(3) . . . . ?
S1 C1 N1 C7 -4.2(5) . . . . ?
C1 N2 C4 C6 -141.6(4) . . . . ?
C1 N2 C4 C5 93.1(4) . . . . ?
C1 N2 C3 C2 1.5(4) . . . . ?
C1 N1 C2 C3 -0.6(4) . . . . ?
C1 N1 C7 C8 153.3(3) . . . . ?
N2 C1 N1 C2 1.5(4) . . . . ?
N2 C1 N1 C7 175.6(3) . . . . ?
N2 C3 C2 N1 -0.6(4) . . . . ?
N1 C1 N2 C4 -176.1(3) . . . . ?
N1 C1 N2 C3 -1.8(4) . . . . ?
N1 C7 C8 C9 92.0(4) . . . . ?
N1 C7 C8 C21 -87.3(4) . . . . ?
C4 N2 C3 C2 175.6(4) . . . . ?
C3 N2 C4 C6 45.2(5) . . . . ?
C3 N2 C4 C5 -80.1(5) . . . . ?
C2 N1 C7 C8 -33.6(5) . . . . ?
C7 N1 C2 C3 -174.6(3) . . . . ?
C7 C8 C9 C14 -179.4(3) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C7 C8 C21 C16 -178.5(3) . . . . ?
C7 C8 C21 C20 1.1(5) . . . . ?
C8 C9 C14 C15 -1.2(5) . . . . ?
C8 C9 C14 C13 178.3(3) . . . . ?
C8 C9 C10 C11 -178.1(3) . . . . ?
C9 C8 C21 C16 2.1(5) . . . . ?
C9 C8 C21 C20 -178.2(3) . . . . ?
C9 C14 C15 C16 0.5(5) . . . . ?
C9 C14 C13 C12 0.1(6) . . . . ?
C14 C9 C10 C11 0.5(5) . . . . ?
C14 C15 C16 C17 -178.3(4) . . . . ?
C14 C15 C16 C21 1.5(5) . . . . ?
C14 C13 C12 C11 0.0(7) . . . . ?
C15 C14 C13 C12 179.6(4) . . . . ?
C15 C16 C17 C18 -179.2(4) . . . . ?
C15 C16 C21 C8 -2.9(5) . . . . ?
C15 C16 C21 C20 177.4(3) . . . . ?
C16 C17 C18 C19 1.6(6) . . . . ?
C17 C16 C21 C8 177.0(3) . . . . ?
C17 C16 C21 C20 -2.7(5) . . . . ?
C17 C18 C19 C20 -2.4(6) . . . . ?
C18 C19 C20 C21 0.5(6) . . . . ?
C19 C20 C21 C8 -177.6(3) . . . . ?
C19 C20 C21 C16 2.0(5) . . . . ?
C21 C8 C9 C14 -0.1(5) . . . . ?
C21 C8 C9 C10 178.4(3) . . . . ?
C21 C16 C17 C18 1.0(6) . . . . ?
C13 C14 C15 C16 -179.0(3) . . . . ?
C13 C12 C11 C10 0.1(7) . . . . ?
C12 C11 C10 C9 -0.3(6) . . . . ?
C10 C9 C14 C15 -179.8(3) . . . . ?
C10 C9 C14 C13 -0.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2252746'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Cu I N4 S2'
_chemical_formula_sum            'C42 H40 Cu I N4 S2'
_chemical_formula_weight         855.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.154(6)
_cell_length_b                   10.252(2)
_cell_length_c                   14.169(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.508(12)
_cell_angle_gamma                90
_cell_volume                     3721.0(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.274
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.7414
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0874 after correction.
The Ratio of minimum to maximum transmission is 0.8990.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35507
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.334
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3824
_reflns_number_total             4179
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.037
_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)+(0.0274P)²+3.5373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_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
I1 I 0.500000 0.48368(2) 0.250000 0.04901(8) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.23207(4) 0.250000 0.04343(10) Uani 1 2 d S T P . .
S1 S 0.43027(2) 0.13357(4) 0.25844(4) 0.03926(12) Uani 1 1 d . . . . .
C1 C 0.41530(6) 0.25192(17) 0.32750(14) 0.0327(4) Uani 1 1 d . . . . .
N1 N 0.38263(6) 0.35395(14) 0.28829(12) 0.0348(3) Uani 1 1 d . . . . .
N2 N 0.43388(6) 0.26158(16) 0.43172(12) 0.0385(3) Uani 1 1 d . . . . .
C2 C 0.38193(8) 0.4288(2) 0.36859(16) 0.0455(5) Uani 1 1 d . . . . .
H2 H 0.362833 0.504882 0.362216 0.055 Uiso 1 1 calc R U . . .
C3 C 0.41378(9) 0.3719(2) 0.45735(17) 0.0485(5) Uani 1 1 d . . . . .
H3 H 0.421031 0.401353 0.524010 0.058 Uiso 1 1 calc R U . . .
C19 C 0.47318(8) 0.1731(2) 0.50641(17) 0.0473(5) Uani 1 1 d . . . . .
H19 H 0.472818 0.091281 0.470395 0.057 Uiso 1 1 calc R U . . .
C21 C 0.45968(11) 0.1422(2) 0.5967(2) 0.0609(6) Uani 1 1 d . . . . .
H21A H 0.423633 0.117193 0.571126 0.091 Uiso 1 1 calc R U . . .
H21B H 0.465604 0.217849 0.640065 0.091 Uiso 1 1 calc R U . . .
H21C H 0.481232 0.071779 0.636398 0.091 Uiso 1 1 calc R U . . .
C20 C 0.52654(10) 0.2334(4) 0.5399(2) 0.0759(8) Uani 1 1 d . . . . .
H20A H 0.533489 0.249435 0.480087 0.114 Uiso 1 1 calc R U . . .
H20B H 0.552389 0.174911 0.586036 0.114 Uiso 1 1 calc R U . . .
H20C H 0.527737 0.314285 0.575006 0.114 Uiso 1 1 calc R U . . .
C4 C 0.35629(7) 0.3861(2) 0.17687(14) 0.0370(4) Uani 1 1 d . . . . .
H4A H 0.349021 0.306192 0.136658 0.044 Uiso 1 1 calc R U . . .
H4B H 0.379391 0.438940 0.157437 0.044 Uiso 1 1 calc R U . . .
C5 C 0.30578(7) 0.45923(19) 0.15127(14) 0.0356(4) Uani 1 1 d . . . . .
C6 C 0.25928(7) 0.38882(19) 0.12628(14) 0.0355(4) Uani 1 1 d . . . . .
C7 C 0.25710(8) 0.2495(2) 0.12597(17) 0.0456(5) Uani 1 1 d . . . . .
H7 H 0.287903 0.202188 0.145487 0.055 Uiso 1 1 calc R U . . .
C8 C 0.21138(10) 0.1847(2) 0.09800(19) 0.0542(5) Uani 1 1 d . . . . .
H8 H 0.211308 0.093957 0.098667 0.065 Uiso 1 1 calc R U . . .
C9 C 0.16386(9) 0.2530(3) 0.06786(19) 0.0573(6) Uani 1 1 d . . . . .
H9 H 0.132637 0.207336 0.047702 0.069 Uiso 1 1 calc R U . . .
C10 C 0.16374(9) 0.3842(3) 0.06830(19) 0.0537(5) Uani 1 1 d . . . . .
H10 H 0.132184 0.428210 0.048446 0.064 Uiso 1 1 calc R U . . .
C11 C 0.21092(8) 0.4574(2) 0.09855(15) 0.0411(4) Uani 1 1 d . . . . .
C12 C 0.21136(8) 0.5931(2) 0.10081(16) 0.0458(5) Uani 1 1 d . . . . .
H12 H 0.180050 0.637418 0.083701 0.055 Uiso 1 1 calc R U . . .
C13 C 0.25703(8) 0.6643(2) 0.12778(15) 0.0418(4) Uani 1 1 d . . . . .
C14 C 0.25724(10) 0.8034(2) 0.13160(19) 0.0548(5) Uani 1 1 d . . . . .
H14 H 0.225966 0.847598 0.115281 0.066 Uiso 1 1 calc R U . . .
C15 C 0.30151(12) 0.8719(2) 0.1582(2) 0.0618(6) Uani 1 1 d . . . . .
H15 H 0.300667 0.962545 0.160155 0.074 Uiso 1 1 calc R U . . .
C16 C 0.34946(10) 0.8066(2) 0.18327(19) 0.0568(6) Uani 1 1 d . . . . .
H16 H 0.379992 0.854921 0.202099 0.068 Uiso 1 1 calc R U . . .
C17 C 0.35160(9) 0.6750(2) 0.18029(17) 0.0469(5) Uani 1 1 d . . . . .
H17 H 0.383573 0.634464 0.196371 0.056 Uiso 1 1 calc R U . . .
C18 C 0.30558(7) 0.59653(19) 0.15283(14) 0.0363(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5793(7) . ?
Cu1 S1 2.2544(6) . ?
Cu1 S1 2.2545(6) 2_655 ?
S1 C1 1.7174(18) . ?
C1 N1 1.351(2) . ?
C1 N2 1.350(2) . ?
N1 C2 1.379(2) . ?
N1 C4 1.476(2) . ?
N2 C3 1.379(2) . ?
N2 C19 1.481(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.338(3) . ?
C3 H3 0.9300 . ?
C19 H19 0.9800 . ?
C19 C21 1.512(3) . ?
C19 C20 1.507(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.512(3) . ?
C5 C6 1.406(3) . ?
C5 C18 1.408(3) . ?
C6 C7 1.429(3) . ?
C6 C11 1.435(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.410(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.345(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.428(3) . ?
C11 C12 1.391(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
C13 C14 1.427(3) . ?
C13 C18 1.441(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.341(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.414(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.352(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.435(3) . ?

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
S1 Cu1 I1 116.610(16) . . ?
S1 Cu1 I1 116.610(16) 2_655 . ?
S1 Cu1 S1 126.78(3) . 2_655 ?
C1 S1 Cu1 97.97(6) . . ?
N1 C1 S1 126.79(14) . . ?
N2 C1 S1 126.84(14) . . ?
N2 C1 N1 106.36(15) . . ?
C1 N1 C2 109.39(16) . . ?
C1 N1 C4 124.54(15) . . ?
C2 N1 C4 125.80(15) . . ?
C1 N2 C3 109.45(16) . . ?
C1 N2 C19 124.89(16) . . ?
C3 N2 C19 125.47(17) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.41(17) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.36(18) . . ?
C2 C3 H3 126.3 . . ?
N2 C19 H19 108.0 . . ?
N2 C19 C21 110.96(18) . . ?
N2 C19 C20 109.0(2) . . ?
C21 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C20 C19 C21 112.8(2) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
N1 C4 C5 111.87(15) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C6 C5 C4 119.38(17) . . ?
C6 C5 C18 120.52(16) . . ?
C18 C5 C4 120.10(17) . . ?
C5 C6 C7 123.23(18) . . ?
C5 C6 C11 119.74(18) . . ?
C7 C6 C11 117.03(18) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.7(2) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 118.9(2) . . ?
C12 C11 C6 119.05(18) . . ?
C12 C11 C10 122.06(19) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.07(18) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 C18 119.34(18) . . ?
C14 C13 C18 119.0(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C5 C18 C13 119.23(17) . . ?
C5 C18 C17 123.76(18) . . ?
C17 C18 C13 117.00(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 90.55(16) . . . . ?
Cu1 S1 C1 N2 -89.36(16) . . . . ?
S1 C1 N1 C2 -178.51(15) . . . . ?
S1 C1 N1 C4 -4.2(3) . . . . ?
S1 C1 N2 C3 178.31(16) . . . . ?
S1 C1 N2 C19 3.0(3) . . . . ?
C1 N1 C2 C3 -0.7(2) . . . . ?
C1 N1 C4 C5 153.36(17) . . . . ?
C1 N2 C3 C2 1.2(3) . . . . ?
C1 N2 C19 C21 -139.9(2) . . . . ?
C1 N2 C19 C20 95.3(2) . . . . ?
N1 C1 N2 C3 -1.6(2) . . . . ?
N1 C1 N2 C19 -176.90(18) . . . . ?
N1 C2 C3 N2 -0.3(3) . . . . ?
N1 C4 C5 C6 -88.2(2) . . . . ?
N1 C4 C5 C18 91.7(2) . . . . ?
N2 C1 N1 C2 1.4(2) . . . . ?
N2 C1 N1 C4 175.76(16) . . . . ?
C2 N1 C4 C5 -33.2(3) . . . . ?
C3 N2 C19 C21 45.5(3) . . . . ?
C3 N2 C19 C20 -79.2(3) . . . . ?
C19 N2 C3 C2 176.5(2) . . . . ?
C4 N1 C2 C3 -174.93(19) . . . . ?
C4 C5 C6 C7 1.5(3) . . . . ?
C4 C5 C6 C11 -177.95(17) . . . . ?
C4 C5 C18 C13 179.74(16) . . . . ?
C4 C5 C18 C17 -1.6(3) . . . . ?
C5 C6 C7 C8 -177.7(2) . . . . ?
C5 C6 C11 C10 176.84(19) . . . . ?
C5 C6 C11 C12 -2.4(3) . . . . ?
C6 C5 C18 C13 -0.4(3) . . . . ?
C6 C5 C18 C17 178.24(18) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C6 C11 C12 C13 0.8(3) . . . . ?
C7 C6 C11 C10 -2.6(3) . . . . ?
C7 C6 C11 C12 178.08(18) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C6 1.7(3) . . . . ?
C9 C10 C11 C12 -179.0(2) . . . . ?
C10 C11 C12 C13 -178.4(2) . . . . ?
C11 C6 C7 C8 1.8(3) . . . . ?
C11 C12 C13 C14 -178.9(2) . . . . ?
C11 C12 C13 C18 1.0(3) . . . . ?
C12 C13 C14 C15 179.7(2) . . . . ?
C12 C13 C18 C5 -1.2(3) . . . . ?
C12 C13 C18 C17 -179.93(19) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C13 C18 C5 178.71(18) . . . . ?
C14 C13 C18 C17 -0.1(3) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C5 -178.2(2) . . . . ?
C16 C17 C18 C13 0.5(3) . . . . ?
C18 C5 C6 C7 -178.32(18) . . . . ?
C18 C5 C6 C11 2.2(3) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2252747'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Cu I N4 Se2'
_chemical_formula_sum            'C42 H40 Cu I N4 Se2'
_chemical_formula_weight         949.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   28.1758(15)
_cell_length_b                   10.3689(4)
_cell_length_c                   14.2314(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.236(3)
_cell_angle_gamma                90
_cell_volume                     3760.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.030
_cell_measurement_theta_min      2.434
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.474
_exptl_absorpt_coefficient_mu    3.373
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.8227.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42344
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3488
_reflns_number_total             4162
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.025
_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)+(0.0210P)²+3.7595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C2(H2), C3(H3)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.500000 0.47496(2) 0.250000 0.05003(8) Uani 1 2 d S T P . .
Se1 Se 0.42737(2) 0.12023(2) 0.25634(2) 0.04095(7) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.22768(4) 0.250000 0.04530(11) Uani 1 2 d S T P . .
C1 C 0.41283(8) 0.2521(2) 0.32959(17) 0.0335(5) Uani 1 1 d . . . . .
N2 N 0.38114(7) 0.35410(16) 0.28875(14) 0.0348(4) Uani 1 1 d . . . . .
N3 N 0.43245(7) 0.26453(17) 0.43372(14) 0.0389(4) Uani 1 1 d . . . . .
C7 C 0.35411(8) 0.3837(2) 0.17697(16) 0.0371(5) Uani 1 1 d . . . . .
H7A H 0.347001 0.303942 0.137671 0.045 Uiso 1 1 calc R U . . .
H7B H 0.376889 0.435965 0.157076 0.045 Uiso 1 1 calc R U . . .
C8 C 0.30315(8) 0.4547(2) 0.15023(16) 0.0349(5) Uani 1 1 d . . . . .
C9 C 0.30233(9) 0.5905(2) 0.15084(16) 0.0369(5) Uani 1 1 d . . . . .
C10 C 0.34804(10) 0.6685(2) 0.17760(19) 0.0468(6) Uani 1 1 d . . . . .
H10 H 0.380251 0.629147 0.193799 0.056 Uiso 1 1 calc R U . . .
C11 C 0.34530(11) 0.7985(3) 0.1798(2) 0.0562(7) Uani 1 1 d . . . . .
H11 H 0.375748 0.846834 0.198005 0.067 Uiso 1 1 calc R U . . .
C12 C 0.29743(13) 0.8623(3) 0.1552(2) 0.0612(7) Uani 1 1 d . . . . .
H12 H 0.296379 0.951868 0.156946 0.073 Uiso 1 1 calc R U . . .
C13 C 0.25307(11) 0.7933(2) 0.1289(2) 0.0539(6) Uani 1 1 d . . . . .
H13 H 0.221532 0.836196 0.112466 0.065 Uiso 1 1 calc R U . . .
C14 C 0.25349(9) 0.6557(2) 0.12591(17) 0.0406(5) Uani 1 1 d . . . . .
C15 C 0.20826(9) 0.5844(2) 0.09980(18) 0.0452(6) Uani 1 1 d . . . . .
H15 H 0.176763 0.627507 0.083297 0.054 Uiso 1 1 calc R U . . .
C16 C 0.20814(8) 0.4501(2) 0.09732(17) 0.0403(5) Uani 1 1 d . . . . .
C17 C 0.16114(10) 0.3775(3) 0.0673(2) 0.0537(7) Uani 1 1 d . . . . .
H17 H 0.129381 0.420302 0.048325 0.064 Uiso 1 1 calc R U . . .
C18 C 0.16186(10) 0.2480(3) 0.0660(2) 0.0572(7) Uani 1 1 d . . . . .
H18 H 0.130633 0.202163 0.045009 0.069 Uiso 1 1 calc R U . . .
C19 C 0.20936(10) 0.1814(3) 0.0959(2) 0.0538(6) Uani 1 1 d . . . . .
H19 H 0.209408 0.091754 0.096164 0.065 Uiso 1 1 calc R U . . .
C20 C 0.25534(10) 0.2461(2) 0.12461(18) 0.0449(6) Uani 1 1 d . . . . .
H20 H 0.286398 0.199901 0.144259 0.054 Uiso 1 1 calc R U . . .
C21 C 0.25686(8) 0.3834(2) 0.12515(16) 0.0358(5) Uani 1 1 d . . . . .
C2 C 0.38220(9) 0.4319(2) 0.36798(18) 0.0457(6) Uani 1 1 d . . . . .
H2 H 0.363941 0.508801 0.360374 0.055 Uiso 1 1 calc R U . . .
C3 C 0.41416(10) 0.3771(2) 0.45780(19) 0.0493(6) Uani 1 1 d . . . . .
H3 H 0.422473 0.409032 0.524055 0.059 Uiso 1 1 calc R U . . .
C4 C 0.47148(9) 0.1773(2) 0.51035(19) 0.0475(6) Uani 1 1 d . . . . .
H4 H 0.470775 0.095476 0.475365 0.057 Uiso 1 1 calc R U . . .
C5 C 0.45751(12) 0.1497(3) 0.5994(2) 0.0625(7) Uani 1 1 d . . . . .
H5A H 0.421582 0.122340 0.572770 0.094 Uiso 1 1 calc R U . . .
H5B H 0.462171 0.226419 0.640201 0.094 Uiso 1 1 calc R U . . .
H5C H 0.479869 0.082733 0.642105 0.094 Uiso 1 1 calc R U . . .
C6 C 0.52529(10) 0.2343(4) 0.5451(3) 0.0771(10) Uani 1 1 d . . . . .
H6A H 0.532320 0.249435 0.485637 0.116 Uiso 1 1 calc R U . . .
H6B H 0.550876 0.175447 0.591433 0.116 Uiso 1 1 calc R U . . .
H6C H 0.527105 0.314353 0.580280 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5641(5) . ?
Se1 Cu1 2.3654(3) . ?
Se1 C1 1.867(2) . ?
C1 N2 1.346(3) . ?
C1 N3 1.349(3) . ?
N2 C7 1.474(3) . ?
N2 C2 1.376(3) . ?
N3 C3 1.377(3) . ?
N3 C4 1.481(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.511(3) . ?
C8 C9 1.408(3) . ?
C8 C21 1.407(3) . ?
C9 C10 1.428(3) . ?
C9 C14 1.435(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.351(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.406(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.347(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.428(3) . ?
C14 C15 1.380(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(3) . ?
C16 C17 1.422(3) . ?
C16 C21 1.434(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.343(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.358(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.424(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.336(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9800 . ?
C4 C5 1.507(4) . ?
C4 C6 1.501(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
C1 Se1 Cu1 94.34(6) . . ?
Se1 Cu1 I1 118.100(10) 2_655 . ?
Se1 Cu1 I1 118.100(10) . . ?
Se1 Cu1 Se1 123.80(2) . 2_655 ?
N2 C1 Se1 126.67(16) . . ?
N2 C1 N3 106.54(18) . . ?
N3 C1 Se1 126.78(15) . . ?
C1 N2 C7 124.89(18) . . ?
C1 N2 C2 109.15(18) . . ?
C2 N2 C7 125.68(18) . . ?
C1 N3 C3 109.46(18) . . ?
C1 N3 C4 125.32(18) . . ?
C3 N3 C4 124.99(19) . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.81(17) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C9 C8 C7 120.15(19) . . ?
C21 C8 C7 119.10(19) . . ?
C21 C8 C9 120.75(19) . . ?
C8 C9 C10 123.5(2) . . ?
C8 C9 C14 119.1(2) . . ?
C10 C9 C14 117.4(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C9 118.8(2) . . ?
C15 C14 C9 119.5(2) . . ?
C15 C14 C13 121.7(2) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.3(2) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C17 121.9(2) . . ?
C15 C16 C21 118.9(2) . . ?
C17 C16 C21 119.1(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C8 C21 C16 119.4(2) . . ?
C8 C21 C20 123.3(2) . . ?
C20 C21 C16 117.2(2) . . ?
N2 C2 H2 126.1 . . ?
C3 C2 N2 107.8(2) . . ?
C3 C2 H2 126.1 . . ?
N3 C3 H3 126.5 . . ?
C2 C3 N3 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
N3 C4 H4 107.9 . . ?
N3 C4 C5 110.9(2) . . ?
N3 C4 C6 109.3(2) . . ?
C5 C4 H4 107.9 . . ?
C6 C4 H4 107.9 . . ?
C6 C4 C5 112.8(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C1 N2 C7 -3.5(3) . . . . ?
Se1 C1 N2 C2 -177.80(17) . . . . ?
Se1 C1 N3 C3 177.44(17) . . . . ?
Se1 C1 N3 C4 2.7(3) . . . . ?
Cu1 Se1 C1 N2 89.54(18) . . . . ?
Cu1 Se1 C1 N3 -89.68(18) . . . . ?
C1 N2 C7 C8 150.6(2) . . . . ?
C1 N2 C2 C3 -0.6(3) . . . . ?
C1 N3 C3 C2 1.6(3) . . . . ?
C1 N3 C4 C5 -138.2(2) . . . . ?
C1 N3 C4 C6 96.8(3) . . . . ?
N2 C1 N3 C3 -1.9(2) . . . . ?
N2 C1 N3 C4 -176.6(2) . . . . ?
N2 C7 C8 C9 91.2(2) . . . . ?
N2 C7 C8 C21 -88.6(2) . . . . ?
N2 C2 C3 N3 -0.6(3) . . . . ?
N3 C1 N2 C7 175.81(19) . . . . ?
N3 C1 N2 C2 1.6(2) . . . . ?
C7 N2 C2 C3 -174.8(2) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C7 C8 C9 C14 -179.54(19) . . . . ?
C7 C8 C21 C16 -178.54(19) . . . . ?
C7 C8 C21 C20 0.7(3) . . . . ?
C8 C9 C10 C11 -178.1(2) . . . . ?
C8 C9 C14 C13 178.6(2) . . . . ?
C8 C9 C14 C15 -1.3(3) . . . . ?
C9 C8 C21 C16 1.6(3) . . . . ?
C9 C8 C21 C20 -179.1(2) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C9 C14 C15 C16 0.4(4) . . . . ?
C10 C9 C14 C13 0.1(3) . . . . ?
C10 C9 C14 C15 -179.9(2) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?
C12 C13 C14 C15 179.6(3) . . . . ?
C13 C14 C15 C16 -179.5(2) . . . . ?
C14 C9 C10 C11 0.3(3) . . . . ?
C14 C15 C16 C17 -178.1(2) . . . . ?
C14 C15 C16 C21 1.5(3) . . . . ?
C15 C16 C17 C18 -179.6(3) . . . . ?
C15 C16 C21 C8 -2.5(3) . . . . ?
C15 C16 C21 C20 178.2(2) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C17 C16 C21 C8 177.1(2) . . . . ?
C17 C16 C21 C20 -2.3(3) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C8 -177.4(2) . . . . ?
C19 C20 C21 C16 1.9(3) . . . . ?
C21 C8 C9 C10 178.7(2) . . . . ?
C21 C8 C9 C14 0.3(3) . . . . ?
C21 C16 C17 C18 0.8(4) . . . . ?
C2 N2 C7 C8 -36.1(3) . . . . ?
C3 N3 C4 C5 47.9(3) . . . . ?
C3 N3 C4 C6 -77.1(3) . . . . ?
C4 N3 C3 C2 176.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2252745'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2022-06-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Br Cu N4 Se2'
_chemical_formula_sum            'C42 H40 Br Cu N4 Se2'
_chemical_formula_weight         902.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

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

_cell_length_a                   28.0903(19)
_cell_length_b                   10.3326(6)
_cell_length_c                   14.2021(9)
_cell_angle_alpha                90
_cell_angle_beta                 115.758(4)
_cell_angle_gamma                90
_cell_volume                     3712.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6793
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.575
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    3.662
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1633 before and 0.0819 after correction.
The Ratio of minimum to maximum transmission is 0.6491.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36317
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.122
_diffrn_reflns_theta_min         2.129
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2764
_reflns_number_total             4114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.030
_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)+(0.0312P)²+0.9753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C2(H2)
1.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
1.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21)
1.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_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
Br1 Br 0.500000 0.52084(4) 0.250000 0.05956(16) Uani 1 2 d S T P . .
Se1 Se 0.42906(2) 0.86668(3) 0.25847(3) 0.04562(12) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.75198(5) 0.250000 0.05028(16) Uani 1 2 d S T P . .
N1 N 0.43373(9) 0.7264(2) 0.43783(19) 0.0435(6) Uani 1 1 d . . . . .
N2 N 0.38299(9) 0.6326(2) 0.29261(18) 0.0386(6) Uani 1 1 d . . . . .
C1 C 0.41444(10) 0.7368(3) 0.3332(2) 0.0373(7) Uani 1 1 d . . . . .
C2 C 0.47242(12) 0.8162(3) 0.5137(3) 0.0534(9) Uani 1 1 d . . . . .
H2 H 0.470647 0.898209 0.477635 0.064 Uiso 1 1 calc R U . . .
C3 C 0.45876(15) 0.8431(4) 0.6032(3) 0.0726(11) Uani 1 1 d . . . . .
H3A H 0.422357 0.868680 0.576284 0.109 Uiso 1 1 calc R U . . .
H3B H 0.480837 0.911492 0.645576 0.109 Uiso 1 1 calc R U . . .
H3C H 0.464355 0.766394 0.644774 0.109 Uiso 1 1 calc R U . . .
C4 C 0.52729(13) 0.7615(5) 0.5484(4) 0.0928(15) Uani 1 1 d . . . . .
H4A H 0.530665 0.683526 0.587645 0.139 Uiso 1 1 calc R U . . .
H4B H 0.552894 0.823597 0.591542 0.139 Uiso 1 1 calc R U . . .
H4C H 0.533219 0.742417 0.488214 0.139 Uiso 1 1 calc R U . . .
C5 C 0.41565(13) 0.6134(3) 0.4630(3) 0.0521(8) Uani 1 1 d . . . . .
H5 H 0.423804 0.582869 0.529843 0.063 Uiso 1 1 calc R U . . .
C6 C 0.38413(12) 0.5563(3) 0.3726(2) 0.0497(8) Uani 1 1 d . . . . .
H6 H 0.366171 0.478544 0.365292 0.060 Uiso 1 1 calc R U . . .
C7 C 0.35653(10) 0.6007(3) 0.1804(2) 0.0402(7) Uani 1 1 d . . . . .
H7A H 0.379801 0.547263 0.162467 0.048 Uiso 1 1 calc R U . . .
H7B H 0.349592 0.679802 0.139793 0.048 Uiso 1 1 calc R U . . .
C8 C 0.30526(11) 0.5299(3) 0.1524(2) 0.0377(7) Uani 1 1 d . . . . .
C9 C 0.30396(11) 0.3938(3) 0.1529(2) 0.0395(7) Uani 1 1 d . . . . .
C10 C 0.25461(12) 0.3283(3) 0.1274(2) 0.0430(7) Uani 1 1 d . . . . .
C11 C 0.20952(12) 0.4013(3) 0.0998(2) 0.0485(8) Uani 1 1 d . . . . .
H11 H 0.177620 0.358777 0.082598 0.058 Uiso 1 1 calc R U . . .
C12 C 0.20959(11) 0.5356(3) 0.0966(2) 0.0425(7) Uani 1 1 d . . . . .
C13 C 0.25843(11) 0.6019(3) 0.1256(2) 0.0377(7) Uani 1 1 d . . . . .
C14 C 0.25701(12) 0.7403(3) 0.1254(2) 0.0473(8) Uani 1 1 d . . . . .
H14 H 0.288424 0.786279 0.146401 0.057 Uiso 1 1 calc R U . . .
C15 C 0.21124(13) 0.8055(3) 0.0955(3) 0.0577(9) Uani 1 1 d . . . . .
H15 H 0.211631 0.895515 0.095910 0.069 Uiso 1 1 calc R U . . .
C16 C 0.16327(13) 0.7404(4) 0.0639(3) 0.0615(10) Uani 1 1 d . . . . .
H16 H 0.131970 0.787079 0.042064 0.074 Uiso 1 1 calc R U . . .
C17 C 0.16212(12) 0.6100(3) 0.0650(3) 0.0564(9) Uani 1 1 d . . . . .
H17 H 0.129959 0.567674 0.044834 0.068 Uiso 1 1 calc R U . . .
C18 C 0.25406(14) 0.1906(3) 0.1306(3) 0.0555(9) Uani 1 1 d . . . . .
H18 H 0.222269 0.147646 0.113651 0.067 Uiso 1 1 calc R U . . .
C19 C 0.29836(16) 0.1219(3) 0.1576(3) 0.0623(10) Uani 1 1 d . . . . .
H19 H 0.297157 0.032004 0.159748 0.075 Uiso 1 1 calc R U . . .
C20 C 0.34668(14) 0.1845(3) 0.1827(3) 0.0608(9) Uani 1 1 d . . . . .
H20 H 0.377166 0.135419 0.200881 0.073 Uiso 1 1 calc R U . . .
C21 C 0.34968(12) 0.3149(3) 0.1808(2) 0.0491(8) Uani 1 1 d . . . . .
H21 H 0.382245 0.353988 0.198004 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.3883(7) . ?
Se1 Cu1 2.3661(4) . ?
Se1 C1 1.865(3) . ?
N1 C1 1.346(4) . ?
N1 C2 1.479(4) . ?
N1 C5 1.380(4) . ?
N2 C1 1.352(3) . ?
N2 C6 1.372(4) . ?
N2 C7 1.474(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.505(5) . ?
C2 C4 1.509(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.339(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.507(4) . ?
C8 C9 1.407(4) . ?
C8 C13 1.412(4) . ?
C9 C10 1.440(4) . ?
C9 C21 1.424(4) . ?
C10 C11 1.377(4) . ?
C10 C18 1.424(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(4) . ?
C12 C13 1.425(4) . ?
C12 C17 1.432(4) . ?
C13 C14 1.431(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.346(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.348(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.336(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.403(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.351(5) . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 Cu1 93.85(8) . . ?
Se1 Cu1 Br1 120.060(14) . . ?
Se1 Cu1 Br1 120.061(14) 2_655 . ?
Se1 Cu1 Se1 119.88(3) 2_655 . ?
C1 N1 C2 124.7(3) . . ?
C1 N1 C5 109.6(2) . . ?
C5 N1 C2 125.4(3) . . ?
C1 N2 C6 109.2(2) . . ?
C1 N2 C7 124.7(2) . . ?
C6 N2 C7 125.9(2) . . ?
N1 C1 Se1 127.1(2) . . ?
N1 C1 N2 106.4(2) . . ?
N2 C1 Se1 126.5(2) . . ?
N1 C2 H2 107.9 . . ?
N1 C2 C3 110.8(3) . . ?
N1 C2 C4 109.0(3) . . ?
C3 C2 H2 107.9 . . ?
C3 C2 C4 113.1(3) . . ?
C4 C2 H2 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5 126.6 . . ?
C6 C5 N1 106.8(3) . . ?
C6 C5 H5 126.6 . . ?
N2 C6 H6 126.0 . . ?
C5 C6 N2 107.9(3) . . ?
C5 C6 H6 126.0 . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.7(2) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 C13 120.3(3) . . ?
C13 C8 C7 119.1(3) . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 C21 123.4(3) . . ?
C21 C9 C10 117.0(3) . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 C18 122.4(3) . . ?
C18 C10 C9 119.0(3) . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.9(3) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 C17 122.2(3) . . ?
C13 C12 C17 118.7(3) . . ?
C8 C13 C12 119.5(3) . . ?
C8 C13 C14 123.3(3) . . ?
C12 C13 C14 117.2(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C10 C18 H18 119.4 . . ?
C19 C18 C10 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.4 . . ?
C9 C21 H21 119.4 . . ?
C20 C21 C9 121.3(3) . . ?
C20 C21 H21 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Se1 C1 N1 92.3(2) . . . . ?
Cu1 Se1 C1 N2 -86.3(2) . . . . ?
N1 C5 C6 N2 0.3(4) . . . . ?
N2 C7 C8 C9 -92.4(3) . . . . ?
N2 C7 C8 C13 87.6(3) . . . . ?
C1 N1 C2 C3 139.8(3) . . . . ?
C1 N1 C2 C4 -95.1(4) . . . . ?
C1 N1 C5 C6 -1.4(4) . . . . ?
C1 N2 C6 C5 0.8(4) . . . . ?
C1 N2 C7 C8 -149.9(3) . . . . ?
C2 N1 C1 Se1 -2.4(4) . . . . ?
C2 N1 C1 N2 176.4(3) . . . . ?
C2 N1 C5 C6 -175.9(3) . . . . ?
C5 N1 C1 Se1 -177.0(2) . . . . ?
C5 N1 C1 N2 1.9(3) . . . . ?
C5 N1 C2 C3 -46.4(4) . . . . ?
C5 N1 C2 C4 78.6(4) . . . . ?
C6 N2 C1 Se1 177.2(2) . . . . ?
C6 N2 C1 N1 -1.6(3) . . . . ?
C6 N2 C7 C8 37.0(4) . . . . ?
C7 N2 C1 Se1 3.1(4) . . . . ?
C7 N2 C1 N1 -175.7(2) . . . . ?
C7 N2 C6 C5 174.8(3) . . . . ?
C7 C8 C9 C10 179.0(3) . . . . ?
C7 C8 C9 C21 1.1(5) . . . . ?
C7 C8 C13 C12 178.5(3) . . . . ?
C7 C8 C13 C14 -1.3(4) . . . . ?
C8 C9 C10 C11 2.1(4) . . . . ?
C8 C9 C10 C18 -178.5(3) . . . . ?
C8 C9 C21 C20 178.3(3) . . . . ?
C8 C13 C14 C15 177.4(3) . . . . ?
C9 C8 C13 C12 -1.5(4) . . . . ?
C9 C8 C13 C14 178.8(3) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C9 C10 C18 C19 0.6(5) . . . . ?
C10 C9 C21 C20 0.3(5) . . . . ?
C10 C11 C12 C13 -1.7(5) . . . . ?
C10 C11 C12 C17 178.2(3) . . . . ?
C10 C18 C19 C20 -0.5(6) . . . . ?
C11 C10 C18 C19 180.0(3) . . . . ?
C11 C12 C13 C8 2.8(4) . . . . ?
C11 C12 C13 C14 -177.4(3) . . . . ?
C11 C12 C17 C16 179.1(3) . . . . ?
C12 C13 C14 C15 -2.4(5) . . . . ?
C13 C8 C9 C10 -1.0(4) . . . . ?
C13 C8 C9 C21 -178.9(3) . . . . ?
C13 C12 C17 C16 -1.1(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C17 1.4(6) . . . . ?
C15 C16 C17 C12 -1.0(6) . . . . ?
C17 C12 C13 C8 -177.1(3) . . . . ?
C17 C12 C13 C14 2.7(4) . . . . ?
C18 C10 C11 C12 179.9(3) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C19 C20 C21 C9 -0.3(5) . . . . ?
C21 C9 C10 C11 -179.8(3) . . . . ?
C21 C9 C10 C18 -0.5(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
