# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2023

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

data_nj-99
_database_code_depnum_ccdc_archive 'CCDC 2217913'
loop_
_audit_author_name
_audit_author_address
'Bidraha Bagh'
;National Institute of Science Education and Research (NISER), Bhubaneswar
India
;
_audit_update_record             
;
2022-11-07 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 Br2 Cu N2 S'
_chemical_formula_sum            'C21 H20 Br2 Cu N2 S'
_chemical_formula_weight         555.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H80 Br8 Cu4 N8 S4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9864(4)
_cell_length_b                   12.8237(4)
_cell_length_c                   15.4669(5)
_cell_angle_alpha                90.000(3)
_cell_angle_beta                 90.946(3)
_cell_angle_gamma                90.000(3)
_cell_volume                     2178.78(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8818
_cell_measurement_temperature    298(90)
_cell_measurement_theta_max      29.5520
_cell_measurement_theta_min      3.5620
_shelx_estimated_absorpt_T_max   0.647
_shelx_estimated_absorpt_T_min   0.449
_exptl_absorpt_coefficient_mu    4.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23815
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.462
_diffrn_reflns_theta_min         3.440
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      298(90)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  24.00   0.50   14.68    --    3.51-101.00 117.00   50
  2  ω    -13.00  33.00   0.50   14.68    --   -4.14-101.00 117.00   92
  3  ω     11.00  37.00   0.50   14.68    --    3.51 -99.00   0.00   52
  4  ω     -9.00  21.00   0.50   14.68    --   -4.14  77.00  90.00   60
  5  ω     18.00  59.00   0.50   14.68    --   -4.14  57.00-120.00   82
  6  ω    -27.00  12.00   0.50   14.68    --   -4.14  77.00  60.00   78
  7  ω    -39.00  -2.00   0.50   14.68    --   -4.14 -77.00 -30.00   74
  8  ω    -16.00  15.00   0.50   14.68    --   -4.14  57.00-120.00   62
  9  ω    -27.00  10.00   0.50   14.68    --   -4.14  77.00 -30.00   74
 10  ω    -27.00  20.00   0.50   14.68    --   -4.14  77.00 -60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0190084000
_diffrn_orient_matrix_UB_12      0.0121115000
_diffrn_orient_matrix_UB_13      -0.0424391000
_diffrn_orient_matrix_UB_21      0.0593294000
_diffrn_orient_matrix_UB_22      -0.0183647000
_diffrn_orient_matrix_UB_23      0.0104417000
_diffrn_orient_matrix_UB_31      -0.0169719000
_diffrn_orient_matrix_UB_32      -0.0507488000
_diffrn_orient_matrix_UB_33      -0.0139114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4158
_reflns_number_total             5406
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.455
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+2.0261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C4(H4), C1(H1), C11(H11), C2(H2), C15(H15), C17(H17),
 C14(H14), C21(H21), C13(H13), C12(H12), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.36807(3) 0.79496(2) 0.73158(2) 0.04326(9) Uani 1 1 d . . . . .
Br1 Br 0.65691(3) 0.74320(2) 0.87868(2) 0.04545(9) Uani 1 1 d . . . . .
Cu1 Cu 0.51933(3) 0.65218(2) 0.78599(2) 0.03040(8) Uani 1 1 d . . . . .
S1 S 0.64320(6) 0.66551(5) 0.66147(4) 0.03275(14) Uani 1 1 d . . . . .
N2 N 0.44381(19) 0.53411(16) 0.72080(13) 0.0297(5) Uani 1 1 d . . . . .
N1 N 0.4199(2) 0.58639(17) 0.88156(13) 0.0345(5) Uani 1 1 d . . . . .
C6 C 0.3763(2) 0.4740(2) 0.76424(17) 0.0356(6) Uani 1 1 d . . . . .
H6 H 0.339336 0.415765 0.739400 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4696(2) 0.5140(2) 0.62950(16) 0.0346(6) Uani 1 1 d . . . . .
H7A H 0.394890 0.496731 0.598448 0.042 Uiso 1 1 calc R U . . .
H7B H 0.525206 0.455607 0.624704 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3594(2) 0.5007(2) 0.85520(17) 0.0347(6) Uani 1 1 d . . . . .
C9 C 0.7522(2) 0.5559(2) 0.66842(17) 0.0332(6) Uani 1 1 d . . . . .
H9 H 0.710899 0.497522 0.696325 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8581(2) 0.5884(2) 0.72699(18) 0.0370(6) Uani 1 1 d . . . . .
C10 C 0.7893(2) 0.5200(2) 0.57893(17) 0.0359(6) Uani 1 1 d . . . . .
C8 C 0.5261(2) 0.6109(2) 0.59093(16) 0.0363(6) Uani 1 1 d . . . . .
H8A H 0.463100 0.662739 0.580784 0.044 Uiso 1 1 calc R U . . .
H8B H 0.561216 0.593554 0.535643 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2735(3) 0.4776(3) 0.9945(2) 0.0520(8) Uani 1 1 d . . . . .
H3 H 0.224828 0.441166 1.032667 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2864(3) 0.4436(2) 0.9103(2) 0.0462(7) Uani 1 1 d . . . . .
H4 H 0.246987 0.383563 0.890911 0.055 Uiso 1 1 calc R U . . .
C1 C 0.4067(3) 0.6180(3) 0.96279(18) 0.0478(7) Uani 1 1 d . . . . .
H1 H 0.448106 0.677391 0.981477 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7760(3) 0.4151(3) 0.5580(2) 0.0497(7) Uani 1 1 d . . . . .
H11 H 0.744883 0.368916 0.598470 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3334(3) 0.5656(3) 1.02054(19) 0.0547(9) Uani 1 1 d . . . . .
H2 H 0.325180 0.590237 1.076690 0.066 Uiso 1 1 calc R U . . .
C15 C 0.8357(3) 0.5868(3) 0.5172(2) 0.0488(8) Uani 1 1 d . . . . .
H15 H 0.844906 0.657269 0.529870 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9188(3) 0.6826(3) 0.7200(2) 0.0559(8) Uani 1 1 d . . . . .
H17 H 0.894167 0.730318 0.677989 0.067 Uiso 1 1 calc R U . . .
C14 C 0.8686(3) 0.5494(4) 0.4367(2) 0.0635(10) Uani 1 1 d . . . . .
H14 H 0.900230 0.594908 0.396034 0.076 Uiso 1 1 calc R U . . .
C21 C 0.8960(3) 0.5196(3) 0.7909(2) 0.0545(8) Uani 1 1 d . . . . .
H21 H 0.856009 0.456206 0.797399 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8548(3) 0.4460(4) 0.4167(2) 0.0694(12) Uani 1 1 d . . . . .
H13 H 0.876393 0.421356 0.362529 0.083 Uiso 1 1 calc R U . . .
C12 C 0.8089(3) 0.3789(3) 0.4771(3) 0.0663(10) Uani 1 1 d . . . . .
H12 H 0.799712 0.308630 0.463698 0.080 Uiso 1 1 calc R U . . .
C18 C 1.0158(3) 0.7068(3) 0.7749(3) 0.0718(11) Uani 1 1 d . . . . .
H18 H 1.055591 0.770390 0.769609 0.086 Uiso 1 1 calc R U . . .
C19 C 1.0527(4) 0.6373(4) 0.8366(3) 0.0811(13) Uani 1 1 d . . . . .
H19 H 1.118550 0.653153 0.872777 0.097 Uiso 1 1 calc R U . . .
C20 C 0.9932(4) 0.5446(4) 0.8454(3) 0.0773(12) Uani 1 1 d . . . . .
H20 H 1.018023 0.497863 0.888114 0.093 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
Br2 Cu1 2.6030(4) . ?
Br1 Cu1 2.3729(4) . ?
Cu1 S1 2.3827(7) . ?
Cu1 N2 1.992(2) . ?
Cu1 N1 2.035(2) . ?
S1 C9 1.848(3) . ?
S1 C8 1.814(3) . ?
N2 C6 1.270(3) . ?
N2 C7 1.468(3) . ?
N1 C5 1.344(3) . ?
N1 C1 1.331(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.463(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.516(4) . ?
C5 C4 1.388(4) . ?
C9 H9 0.9800 . ?
C9 C16 1.520(4) . ?
C9 C10 1.521(4) . ?
C16 C17 1.386(4) . ?
C16 C21 1.384(4) . ?
C10 C11 1.391(4) . ?
C10 C15 1.386(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.383(4) . ?
C3 C2 1.363(5) . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.387(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(5) . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.388(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.370(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.387(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.372(6) . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.362(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(6) . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Cu1 Br2 104.254(15) . . ?
Br1 Cu1 S1 94.96(2) . . ?
S1 Cu1 Br2 93.35(2) . . ?
N2 Cu1 Br2 96.47(6) . . ?
N2 Cu1 Br1 159.28(6) . . ?
N2 Cu1 S1 83.34(6) . . ?
N2 Cu1 N1 80.13(9) . . ?
N1 Cu1 Br2 100.32(6) . . ?
N1 Cu1 Br1 96.27(6) . . ?
N1 Cu1 S1 159.59(6) . . ?
C9 S1 Cu1 106.07(9) . . ?
C8 S1 Cu1 92.84(9) . . ?
C8 S1 C9 101.21(12) . . ?
C6 N2 Cu1 115.82(17) . . ?
C6 N2 C7 121.8(2) . . ?
C7 N2 Cu1 122.33(17) . . ?
C5 N1 Cu1 112.79(17) . . ?
C1 N1 Cu1 128.9(2) . . ?
C1 N1 C5 118.3(3) . . ?
N2 C6 H6 121.6 . . ?
N2 C6 C5 116.8(2) . . ?
C5 C6 H6 121.6 . . ?
N2 C7 H7A 109.9 . . ?
N2 C7 H7B 109.9 . . ?
N2 C7 C8 108.8(2) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
N1 C5 C6 114.4(2) . . ?
N1 C5 C4 122.2(3) . . ?
C4 C5 C6 123.4(3) . . ?
S1 C9 H9 107.6 . . ?
C16 C9 S1 108.40(18) . . ?
C16 C9 H9 107.6 . . ?
C16 C9 C10 114.3(2) . . ?
C10 C9 S1 111.12(18) . . ?
C10 C9 H9 107.6 . . ?
C17 C16 C9 123.8(3) . . ?
C21 C16 C9 118.0(3) . . ?
C21 C16 C17 118.2(3) . . ?
C11 C10 C9 118.4(3) . . ?
C15 C10 C9 123.1(3) . . ?
C15 C10 C11 118.4(3) . . ?
S1 C8 H8A 109.3 . . ?
S1 C8 H8B 109.3 . . ?
C7 C8 S1 111.74(18) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.7 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C10 C15 H15 119.7 . . ?
C10 C15 C14 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C16 C21 H21 119.8 . . ?
C16 C21 C20 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C9 C16 -83.20(18) . . . . ?
Cu1 S1 C9 C10 150.38(17) . . . . ?
Cu1 S1 C8 C7 -46.54(18) . . . . ?
Cu1 N2 C6 C5 1.9(3) . . . . ?
Cu1 N2 C7 C8 -16.9(3) . . . . ?
Cu1 N1 C5 C6 -0.7(3) . . . . ?
Cu1 N1 C5 C4 179.7(2) . . . . ?
Cu1 N1 C1 C2 178.8(2) . . . . ?
S1 C9 C16 C17 -47.7(3) . . . . ?
S1 C9 C16 C21 132.4(2) . . . . ?
S1 C9 C10 C11 -126.2(2) . . . . ?
S1 C9 C10 C15 53.8(3) . . . . ?
N2 C6 C5 N1 -0.8(4) . . . . ?
N2 C6 C5 C4 178.8(3) . . . . ?
N2 C7 C8 S1 45.3(3) . . . . ?
N1 C5 C4 C3 1.6(5) . . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
C6 N2 C7 C8 166.6(2) . . . . ?
C6 C5 C4 C3 -177.9(3) . . . . ?
C7 N2 C6 C5 178.7(2) . . . . ?
C5 N1 C1 C2 0.2(5) . . . . ?
C9 S1 C8 C7 60.5(2) . . . . ?
C9 C16 C17 C18 -179.2(3) . . . . ?
C9 C16 C21 C20 179.1(3) . . . . ?
C9 C10 C11 C12 -179.9(3) . . . . ?
C9 C10 C15 C14 179.7(3) . . . . ?
C16 C9 C10 C11 110.7(3) . . . . ?
C16 C9 C10 C15 -69.3(3) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C16 C21 C20 C19 0.0(6) . . . . ?
C10 C9 C16 C17 76.9(4) . . . . ?
C10 C9 C16 C21 -103.1(3) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C10 C15 C14 C13 0.5(5) . . . . ?
C8 S1 C9 C16 -179.50(18) . . . . ?
C8 S1 C9 C10 54.1(2) . . . . ?
C4 C3 C2 C1 -0.8(5) . . . . ?
C1 N1 C5 C6 178.0(3) . . . . ?
C1 N1 C5 C4 -1.5(4) . . . . ?
C11 C10 C15 C14 -0.3(4) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C15 C10 C11 C12 0.1(5) . . . . ?
C15 C14 C13 C12 -0.5(5) . . . . ?
C17 C16 C21 C20 -0.9(5) . . . . ?
C17 C18 C19 C20 -1.0(7) . . . . ?
C14 C13 C12 C11 0.2(6) . . . . ?
C21 C16 C17 C18 0.8(5) . . . . ?
C18 C19 C20 C21 0.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.572
_oxdiff_exptl_absorpt_empirical_full_min 0.791
####################################################################### 
# 
# 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_bb_ss_0019
_database_code_depnum_ccdc_archive 'CCDC 2217936'
loop_
_audit_author_name
_audit_author_address
'Bidraha Bagh'
;National Institute of Science Education and Research (NISER), Bhubaneswar
India
;
_audit_update_record             
;
2022-11-07 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H15 Br2 Cu N3 O'
_chemical_formula_sum            'C16 H15 Br2 Cu N3 O'
_chemical_formula_weight         488.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H60 Br8 Cu4 N12 O4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7434(10)
_cell_length_b                   13.1713(7)
_cell_length_c                   12.2852(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.638(9)
_cell_angle_gamma                90
_cell_volume                     1753.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8340
_cell_measurement_theta_min      3.6330
_shelx_estimated_absorpt_T_max   0.594
_shelx_estimated_absorpt_T_min   0.390
_exptl_absorpt_coefficient_mu    5.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32096
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.687
_diffrn_reflns_theta_min         3.428
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00   7.00   0.50   25.00    --    4.39 -19.00  75.00  136
  2  ω      2.00  74.00   0.50   25.00    --    4.39  19.00-116.00  144
  3  ω    -10.00  24.00   0.50   25.00    --   -4.70  19.00-116.00   68
  4  ω     39.00  64.00   0.50   25.00    --    4.39  57.00 -30.00   50
  5  ω    -57.00   7.00   0.50   25.00    --   -4.70 -57.00  90.00  128
  6  ω    -27.00  19.00   0.50   25.00    --   -4.70 -77.00 -60.00   92
  7  ω    -54.00   4.00   0.50   25.00    --   -4.70 -57.00-180.00  116
  8  ω    -15.00  30.00   0.50   25.00    --   -4.70 -99.00   0.00   90
  9  ω    -16.00  58.00   0.50   25.00    --   -4.70  57.00 -90.00  148
 10  ω    -20.00  29.00   0.50   25.00    --   -4.70 -99.00 -30.00   98
 11  ω    -15.00  11.00   0.50   25.00    --   -4.70  77.00-180.00   52
 12  ω     29.00  60.00   0.50   25.00    --   -4.70  19.00-116.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0152409000
_diffrn_orient_matrix_UB_12      0.0139504000
_diffrn_orient_matrix_UB_13      -0.0485208000
_diffrn_orient_matrix_UB_21      -0.0627520000
_diffrn_orient_matrix_UB_22      -0.0053360000
_diffrn_orient_matrix_UB_23      -0.0384598000
_diffrn_orient_matrix_UB_31      -0.0105665000
_diffrn_orient_matrix_UB_32      0.0517303000
_diffrn_orient_matrix_UB_33      0.0091150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3607
_reflns_number_total             4623
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.67
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_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         0.509
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      0.845
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1135
_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 Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C1(H1), C4(H4), C11(H11), C14(H14), C3(H3), C2(H2), C13(H13),
 C12(H12)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.55299(3) 0.85422(2) 0.73499(2) 0.04763(11) Uani 1 1 d . . . . .
Cu1 Cu 0.51034(3) 0.68098(2) 0.76548(3) 0.03448(11) Uani 1 1 d . . . . .
Br2 Br 0.52899(3) 0.69370(2) 0.96270(2) 0.05312(12) Uani 1 1 d . . . . .
O1 O 0.6954(2) 0.56310(18) 0.81688(18) 0.0558(5) Uani 1 1 d . . . . .
N3 N 0.5269(2) 0.64618(14) 0.61714(18) 0.0341(4) Uani 1 1 d . . . . .
N2 N 0.4239(2) 0.64446(15) 0.51748(18) 0.0379(5) Uani 1 1 d . . . . .
N1 N 0.3632(2) 0.58215(17) 0.71627(19) 0.0407(5) Uani 1 1 d . . . . .
C10 C 0.7504(3) 0.63703(18) 0.6696(2) 0.0387(6) Uani 1 1 d . . . . .
C9 C 0.6228(3) 0.63431(17) 0.5847(2) 0.0368(5) Uani 1 1 d . . . . .
C5 C 0.2804(2) 0.5874(2) 0.6038(2) 0.0403(5) Uani 1 1 d . . . . .
C15 C 0.7874(3) 0.6011(2) 0.7855(2) 0.0423(6) Uani 1 1 d . . . . .
C6 C 0.3064(3) 0.6643(2) 0.5255(3) 0.0451(6) Uani 1 1 d . . . . .
H6A H 0.241451 0.661769 0.447314 0.054 Uiso 1 1 calc R U . . .
H6B H 0.306952 0.731907 0.557091 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5775(3) 0.6233(2) 0.4620(2) 0.0452(6) Uani 1 1 d . . . . .
H8 H 0.623612 0.613157 0.416065 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4519(3) 0.6306(2) 0.4231(2) 0.0461(6) Uani 1 1 d . . . . .
H7 H 0.396291 0.626604 0.345141 0.055 Uiso 1 1 calc R U . . .
C1 C 0.3467(3) 0.5116(2) 0.7869(3) 0.0508(7) Uani 1 1 d . . . . .
H1 H 0.404184 0.506577 0.864023 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1793(3) 0.5249(2) 0.5628(3) 0.0500(7) Uani 1 1 d . . . . .
H4 H 0.122432 0.531262 0.485612 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8411(3) 0.6751(2) 0.6343(3) 0.0512(7) Uani 1 1 d . . . . .
H11 H 0.818370 0.700701 0.558356 0.061 Uiso 1 1 calc R U . . .
C14 C 0.9103(3) 0.6053(2) 0.8616(3) 0.0535(7) Uani 1 1 d . . . . .
H14 H 0.933457 0.583619 0.939161 0.064 Uiso 1 1 calc R U . . .
C3 C 0.1624(3) 0.4528(3) 0.6364(3) 0.0565(8) Uani 1 1 d . . . . .
H3 H 0.094436 0.409657 0.609758 0.068 Uiso 1 1 calc R U . . .
C2 C 0.2479(3) 0.4459(3) 0.7498(3) 0.0561(8) Uani 1 1 d . . . . .
H2 H 0.239234 0.397433 0.801072 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9985(3) 0.6416(2) 0.8229(4) 0.0594(8) Uani 1 1 d . . . . .
H13 H 1.081037 0.642727 0.873966 0.071 Uiso 1 1 calc R U . . .
C12 C 0.9651(3) 0.6759(3) 0.7096(4) 0.0596(8) Uani 1 1 d . . . . .
H12 H 1.024567 0.699592 0.683236 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7320(4) 0.4985(3) 0.9183(3) 0.0712(10) Uani 1 1 d . . . . .
H16A H 0.791370 0.450021 0.914423 0.107 Uiso 1 1 calc R U . . .
H16B H 0.661110 0.463434 0.920065 0.107 Uiso 1 1 calc R U . . .
H16C H 0.768149 0.538802 0.988364 0.107 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 2.3963(4) . ?
Cu1 Br2 2.3533(4) . ?
Cu1 O1 2.545(2) . ?
Cu1 N3 1.960(2) . ?
Cu1 N1 2.060(2) . ?
O1 C15 1.374(4) . ?
O1 C16 1.431(4) . ?
N3 N2 1.350(3) . ?
N3 C9 1.340(4) . ?
N2 C6 1.445(4) . ?
N2 C7 1.334(4) . ?
N1 C5 1.351(3) . ?
N1 C1 1.335(4) . ?
C10 C9 1.460(4) . ?
C10 C15 1.402(4) . ?
C10 C11 1.387(4) . ?
C9 C8 1.400(4) . ?
C5 C6 1.507(4) . ?
C5 C4 1.371(4) . ?
C15 C14 1.386(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C7 1.367(5) . ?
C7 H7 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.377(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.371(5) . ?
C2 H2 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.368(6) . ?
C12 H12 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
Br1 Cu1 O1 114.20(6) . . ?
Br2 Cu1 Br1 98.680(15) . . ?
Br2 Cu1 O1 93.20(5) . . ?
N3 Cu1 Br1 88.61(6) . . ?
N3 Cu1 Br2 166.08(6) . . ?
N3 Cu1 O1 72.96(8) . . ?
N3 Cu1 N1 87.24(9) . . ?
N1 Cu1 Br1 139.30(7) . . ?
N1 Cu1 Br2 94.71(6) . . ?
N1 Cu1 O1 103.13(9) . . ?
C15 O1 Cu1 113.39(16) . . ?
C15 O1 C16 117.1(3) . . ?
C16 O1 Cu1 121.4(2) . . ?
N2 N3 Cu1 118.16(17) . . ?
C9 N3 Cu1 134.36(18) . . ?
C9 N3 N2 106.9(2) . . ?
N3 N2 C6 118.8(2) . . ?
C7 N2 N3 110.9(2) . . ?
C7 N2 C6 130.2(2) . . ?
C5 N1 Cu1 117.39(18) . . ?
C1 N1 Cu1 124.33(19) . . ?
C1 N1 C5 118.2(2) . . ?
C15 C10 C9 123.3(2) . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 C15 117.6(3) . . ?
N3 C9 C10 122.3(2) . . ?
N3 C9 C8 108.5(3) . . ?
C8 C9 C10 129.2(3) . . ?
N1 C5 C6 116.4(2) . . ?
N1 C5 C4 121.7(3) . . ?
C4 C5 C6 121.9(3) . . ?
O1 C15 C10 116.0(3) . . ?
O1 C15 C14 123.5(3) . . ?
C14 C15 C10 120.4(3) . . ?
N2 C6 C5 110.8(2) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C9 C8 H8 126.8 . . ?
C7 C8 C9 106.3(3) . . ?
C7 C8 H8 126.8 . . ?
N2 C7 C8 107.4(2) . . ?
N2 C7 H7 126.3 . . ?
C8 C7 H7 126.3 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(3) . . ?
C2 C1 H1 118.8 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3 120.7 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 O1 C15 C10 -49.7(3) . . . . ?
Cu1 O1 C15 C14 130.0(2) . . . . ?
Cu1 N3 N2 C6 -2.4(3) . . . . ?
Cu1 N3 N2 C7 173.20(17) . . . . ?
Cu1 N3 C9 C10 6.5(4) . . . . ?
Cu1 N3 C9 C8 -171.64(18) . . . . ?
Cu1 N1 C5 C6 1.0(3) . . . . ?
Cu1 N1 C5 C4 -179.9(2) . . . . ?
Cu1 N1 C1 C2 -178.9(2) . . . . ?
O1 C15 C14 C13 178.0(3) . . . . ?
N3 N2 C6 C5 -60.2(3) . . . . ?
N3 N2 C7 C8 -0.2(3) . . . . ?
N3 C9 C8 C7 0.8(3) . . . . ?
N2 N3 C9 C10 177.1(2) . . . . ?
N2 N3 C9 C8 -1.0(3) . . . . ?
N1 C5 C6 N2 59.3(3) . . . . ?
N1 C5 C4 C3 -1.8(4) . . . . ?
N1 C1 C2 C3 -0.2(5) . . . . ?
C10 C9 C8 C7 -177.1(3) . . . . ?
C10 C15 C14 C13 -2.4(4) . . . . ?
C10 C11 C12 C13 -2.3(5) . . . . ?
C9 N3 N2 C6 -174.8(2) . . . . ?
C9 N3 N2 C7 0.8(3) . . . . ?
C9 C10 C15 O1 -0.7(4) . . . . ?
C9 C10 C15 C14 179.6(3) . . . . ?
C9 C10 C11 C12 -177.4(3) . . . . ?
C9 C8 C7 N2 -0.4(3) . . . . ?
C5 N1 C1 C2 -1.3(5) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C15 C10 C9 N3 33.7(4) . . . . ?
C15 C10 C9 C8 -148.7(3) . . . . ?
C15 C10 C11 C12 1.4(4) . . . . ?
C15 C14 C13 C12 1.5(5) . . . . ?
C6 N2 C7 C8 174.7(3) . . . . ?
C6 C5 C4 C3 177.2(3) . . . . ?
C7 N2 C6 C5 125.2(3) . . . . ?
C1 N1 C5 C6 -176.8(3) . . . . ?
C1 N1 C5 C4 2.3(4) . . . . ?
C4 C5 C6 N2 -119.7(3) . . . . ?
C4 C3 C2 C1 0.7(5) . . . . ?
C11 C10 C9 N3 -147.6(3) . . . . ?
C11 C10 C9 C8 30.1(4) . . . . ?
C11 C10 C15 O1 -179.4(3) . . . . ?
C11 C10 C15 C14 0.9(4) . . . . ?
C14 C13 C12 C11 0.8(5) . . . . ?
C16 O1 C15 C10 161.2(3) . . . . ?
C16 O1 C15 C14 -19.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.364
_oxdiff_exptl_absorpt_empirical_full_min 0.530
####################################################################### 
# 
# 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_nj-cubr
_database_code_depnum_ccdc_archive 'CCDC 2217935'
loop_
_audit_author_name
_audit_author_address
'Bidraha Bagh'
;National Institute of Science Education and Research (NISER), Bhubaneswar
India
;
_audit_update_record             
;
2022-11-07 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H22 Br2 Cu N2 S'
_chemical_formula_sum            'C21 H22 Br2 Cu N2 S'
_chemical_formula_weight         557.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.80220(10)
_cell_length_b                   9.47810(10)
_cell_length_c                   13.72300(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.9770(10)
_cell_angle_gamma                90
_cell_volume                     2177.19(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28218
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.1750
_cell_measurement_theta_min      4.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31353
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         5.285
_diffrn_ambient_temperature      '100.00 (10)'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  27.00   0.50    0.35    --  -38.50  43.00  57.00  138
  2  ω   -103.00 -34.00   0.50    0.35    --  -38.50 -43.00 -94.00  138
  3  ω     45.00 114.00   0.50    0.35    --   48.56  43.00  57.00  138
  4  ω    -16.00  53.00   0.50    0.35    --   48.56 -43.00 -94.00  138
  5  ω     37.00 106.00   0.50    1.40    --  101.38 -43.00 -94.00  138
  6  ω     97.00 166.00   0.50    1.40    --  101.38  43.00  57.00  138
  7  ω    -44.00  31.00   0.50    0.35    --  -38.50  19.00 -90.00  150
  8  ω   -105.00 -35.00   0.50    0.35    --  -38.50 -37.00 -60.00  140
  9  ω     37.00 112.00   0.50    0.35    --   48.56  57.00 -30.00  150
 10  ω    -18.00  52.00   0.50    0.35    --   48.56 -37.00  60.00  140
 11  ω     28.00 100.00   0.50    0.35    --   48.56-125.00 120.00  144
 12  ω     37.00 106.00   0.50    1.40    --  101.38 -45.00  30.00  138
 13  ω     33.00 105.00   0.50    1.40    --  101.38 -30.00 -60.00  144
 14  ω    104.00 171.00   0.50    1.40    --  101.38 111.00 -30.00  134
 15  ω     33.00 107.00   0.50    1.40    --  101.38 -94.00  60.00  148
 16  ω     88.00 164.00   0.50    1.40    --  101.38  61.00 150.00  152
 17  ω     32.00 109.00   0.50    1.40    --  101.38-111.00-150.00  154
 18  ω     98.00 170.00   0.50    1.40    --  101.38  30.00  90.00  144
 19  ω    103.00 166.00   0.50    1.40    --  101.38  77.00 -90.00  126
 20  ω     32.00 109.00   0.50    1.40    --  101.38-111.00 -60.00  154
 21  ω    104.00 171.00   0.50    1.40    --  101.38 111.00   0.00  134
 22  ω     39.00 115.00   0.50    1.40    --  101.38 -61.00 -60.00  152
 23  ω     33.00 107.00   0.50    1.40    --  101.38 -94.00 -60.00  148
 24  ω     33.00 105.00   0.50    1.40    --  101.38 -30.00 120.00  144
 25  ω     39.00 115.00   0.50    1.40    --  101.38 -61.00 120.00  152
 26  ω     61.00 146.00   0.50    1.40    --  101.38 178.00  90.00  170
 27  ω     32.00 109.00   0.50    1.40    --  101.38-111.00-120.00  154
 28  ω     97.00 166.00   0.50    1.40    --  101.38  45.00 -90.00  138
 29  ω     97.00 166.00   0.50    1.40    --  101.38  45.00 -60.00  138
 30  ω     33.00 107.00   0.50    1.40    --  101.38 -94.00   0.00  148
 31  ω    104.00 171.00   0.50    1.40    --  101.38 111.00  30.00  134
 32  ω     42.00 121.00   0.50    1.40    --  101.38 -77.00  60.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3970
_reflns_number_total             3994
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.123
_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)+(0.0332P)²+2.4235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C1(H1), C3(H3), C4(H4), C17(H17), C21(H21), C18(H18), C19(H19),
 C20(H20), C11(H11), C15(H15), C14(H14), C13(H13), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.88199(2) 0.05472(2) 0.79872(2) 0.01652(8) Uani 1 1 d . . . . .
Br2 Br 0.91889(2) 0.14734(2) 0.56053(2) 0.01642(8) Uani 1 1 d . . . . .
Cu1 Cu 0.87844(2) 0.26676(3) 0.70120(2) 0.01272(9) Uani 1 1 d . . . . .
S1 S 0.71676(3) 0.30406(6) 0.64488(4) 0.01782(12) Uani 1 1 d . . . . .
N1 N 0.89690(10) 0.46407(19) 0.65249(14) 0.0147(4) Uani 1 1 d . . . . .
N2 N 0.85375(11) 0.37256(19) 0.82400(13) 0.0154(4) Uani 1 1 d . . . . .
H2 H 0.882222 0.321443 0.880474 0.018 Uiso 1 1 calc R U . . .
C2 C 0.91649(14) 0.6413(2) 0.53323(18) 0.0204(5) Uani 1 1 d . . . . .
H2A H 0.923340 0.665270 0.467267 0.024 Uiso 1 1 calc R U . . .
C5 C 0.89661(12) 0.5653(2) 0.72127(17) 0.0158(4) Uani 1 1 d . . . . .
C7 C 0.76761(13) 0.3706(2) 0.84025(17) 0.0191(5) Uani 1 1 d . . . . .
H7A H 0.758576 0.433376 0.895909 0.023 Uiso 1 1 calc R U . . .
H7B H 0.752369 0.273751 0.858158 0.023 Uiso 1 1 calc R U . . .
C1 C 0.90651(13) 0.5026(2) 0.55978(16) 0.0173(4) Uani 1 1 d . . . . .
H1 H 0.906413 0.431587 0.510903 0.021 Uiso 1 1 calc R U . . .
C6 C 0.88836(14) 0.5154(2) 0.82371(17) 0.0190(5) Uani 1 1 d . . . . .
H6A H 0.941537 0.514829 0.860924 0.023 Uiso 1 1 calc R U . . .
H6B H 0.853684 0.581508 0.856508 0.023 Uiso 1 1 calc R U . . .
C3 C 0.91636(14) 0.7454(2) 0.60434(19) 0.0219(5) Uani 1 1 d . . . . .
H3 H 0.923403 0.841676 0.587837 0.026 Uiso 1 1 calc R U . . .
C8 C 0.71433(14) 0.4177(3) 0.75114(18) 0.0210(5) Uani 1 1 d . . . . .
H8A H 0.730498 0.513997 0.732952 0.025 Uiso 1 1 calc R U . . .
H8B H 0.658610 0.423135 0.769135 0.025 Uiso 1 1 calc R U . . .
C4 C 0.90590(14) 0.7071(2) 0.69905(18) 0.0210(5) Uani 1 1 d . . . . .
H4 H 0.905027 0.776822 0.748714 0.025 Uiso 1 1 calc R U . . .
C16 C 0.66839(13) 0.0360(2) 0.60291(17) 0.0179(4) Uani 1 1 d . . . . .
C17 C 0.60967(13) 0.0595(2) 0.52657(17) 0.0190(5) Uani 1 1 d . . . . .
H17 H 0.576961 0.141171 0.527313 0.023 Uiso 1 1 calc R U . . .
C21 C 0.71655(14) -0.0834(3) 0.59950(18) 0.0229(5) Uani 1 1 d . . . . .
H21 H 0.757409 -0.099942 0.650501 0.027 Uiso 1 1 calc R U . . .
C18 C 0.59844(14) -0.0356(3) 0.44912(18) 0.0228(5) Uani 1 1 d . . . . .
H18 H 0.557972 -0.019023 0.397653 0.027 Uiso 1 1 calc R U . . .
C9 C 0.68115(13) 0.1344(2) 0.69021(17) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.725867 0.093913 0.734389 0.021 Uiso 1 1 calc R U . . .
C19 C 0.64645(15) -0.1544(3) 0.44734(19) 0.0247(5) Uani 1 1 d . . . . .
H19 H 0.638841 -0.219439 0.394655 0.030 Uiso 1 1 calc R U . . .
C10 C 0.61016(14) 0.1489(2) 0.75036(17) 0.0199(5) Uani 1 1 d . . . . .
C20 C 0.70551(15) -0.1784(3) 0.5224(2) 0.0273(5) Uani 1 1 d . . . . .
H20 H 0.738442 -0.259728 0.521156 0.033 Uiso 1 1 calc R U . . .
C11 C 0.61346(16) 0.0763(3) 0.8386(2) 0.0294(6) Uani 1 1 d . . . . .
H11 H 0.658861 0.020065 0.858153 0.035 Uiso 1 1 calc R U . . .
C15 C 0.54354(14) 0.2325(3) 0.72366(19) 0.0259(5) Uani 1 1 d . . . . .
H15 H 0.540725 0.283924 0.664028 0.031 Uiso 1 1 calc R U . . .
C14 C 0.48116(15) 0.2412(3) 0.7838(2) 0.0321(6) Uani 1 1 d . . . . .
H14 H 0.435991 0.298489 0.765086 0.039 Uiso 1 1 calc R U . . .
C13 C 0.48472(17) 0.1669(3) 0.8707(2) 0.0391(7) Uani 1 1 d . . . . .
H13 H 0.441674 0.171937 0.911061 0.047 Uiso 1 1 calc R U . . .
C12 C 0.55097(19) 0.0850(4) 0.8989(2) 0.0401(7) Uani 1 1 d . . . . .
H12 H 0.553838 0.034971 0.959039 0.048 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 2.4124(4) . ?
Br2 Cu1 2.3869(4) . ?
Cu1 S1 2.7817(6) . ?
Cu1 N1 2.0190(18) . ?
Cu1 N2 2.0344(18) . ?
S1 C8 1.816(2) . ?
S1 C9 1.843(2) . ?
N1 C5 1.346(3) . ?
N1 C1 1.347(3) . ?
N2 H2 1.0000 . ?
N2 C7 1.484(3) . ?
N2 C6 1.474(3) . ?
C2 H2A 0.9500 . ?
C2 C1 1.378(3) . ?
C2 C3 1.388(3) . ?
C5 C6 1.501(3) . ?
C5 C4 1.390(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(3) . ?
C1 H1 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.375(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 H4 0.9500 . ?
C16 C17 1.393(3) . ?
C16 C21 1.394(3) . ?
C16 C9 1.518(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.390(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.515(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C10 C11 1.390(4) . ?
C10 C15 1.394(4) . ?
C20 H20 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.384(5) . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Cu1 S1 103.683(16) . . ?
Br2 Cu1 Br1 93.357(13) . . ?
Br2 Cu1 S1 100.095(16) . . ?
N1 Cu1 Br1 163.38(5) . . ?
N1 Cu1 Br2 96.24(5) . . ?
N1 Cu1 S1 87.98(5) . . ?
N1 Cu1 N2 82.29(7) . . ?
N2 Cu1 Br1 87.03(5) . . ?
N2 Cu1 Br2 175.21(5) . . ?
N2 Cu1 S1 84.44(5) . . ?
C8 S1 Cu1 86.66(7) . . ?
C8 S1 C9 102.49(11) . . ?
C9 S1 Cu1 97.65(7) . . ?
C5 N1 Cu1 114.70(15) . . ?
C1 N1 Cu1 126.75(15) . . ?
C1 N1 C5 118.50(19) . . ?
Cu1 N2 H2 106.6 . . ?
C7 N2 Cu1 112.97(13) . . ?
C7 N2 H2 106.6 . . ?
C6 N2 Cu1 109.98(13) . . ?
C6 N2 H2 106.6 . . ?
C6 N2 C7 113.71(17) . . ?
C1 C2 H2A 120.5 . . ?
C1 C2 C3 119.0(2) . . ?
C3 C2 H2A 120.5 . . ?
N1 C5 C6 116.00(19) . . ?
N1 C5 C4 121.9(2) . . ?
C4 C5 C6 122.1(2) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 112.95(19) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N2 C6 C5 111.13(18) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
S1 C8 H8A 108.6 . . ?
S1 C8 H8B 108.6 . . ?
C7 C8 S1 114.79(16) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C17 C16 C21 118.7(2) . . ?
C17 C16 C9 122.5(2) . . ?
C21 C16 C9 118.8(2) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
S1 C9 H9 106.9 . . ?
C16 C9 S1 107.30(15) . . ?
C16 C9 H9 106.9 . . ?
C10 C9 S1 113.50(16) . . ?
C10 C9 C16 114.95(18) . . ?
C10 C9 H9 106.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C11 C10 C9 117.1(2) . . ?
C11 C10 C15 118.7(2) . . ?
C15 C10 C9 124.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?

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 C8 C7 -36.35(16) . . . . ?
Cu1 S1 C9 C16 -100.31(14) . . . . ?
Cu1 S1 C9 C10 131.59(15) . . . . ?
Cu1 N1 C5 C6 4.0(2) . . . . ?
Cu1 N1 C5 C4 -177.90(17) . . . . ?
Cu1 N1 C1 C2 178.02(17) . . . . ?
Cu1 N2 C7 C8 -51.7(2) . . . . ?
Cu1 N2 C6 C5 26.3(2) . . . . ?
S1 C9 C10 C11 -132.8(2) . . . . ?
S1 C9 C10 C15 45.6(3) . . . . ?
N1 C5 C6 N2 -20.4(3) . . . . ?
N1 C5 C4 C3 -0.6(3) . . . . ?
N2 C7 C8 S1 64.0(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C5 N1 C1 C2 0.4(3) . . . . ?
C7 N2 C6 C5 -101.5(2) . . . . ?
C1 N1 C5 C6 -178.08(19) . . . . ?
C1 N1 C5 C4 0.0(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C6 N2 C7 C8 74.6(2) . . . . ?
C6 C5 C4 C3 177.4(2) . . . . ?
C3 C2 C1 N1 -0.2(3) . . . . ?
C8 S1 C9 C16 171.44(15) . . . . ?
C8 S1 C9 C10 43.33(18) . . . . ?
C4 C5 C6 N2 161.5(2) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C16 C21 C20 C19 0.5(4) . . . . ?
C16 C9 C10 C11 103.1(3) . . . . ?
C16 C9 C10 C15 -78.5(3) . . . . ?
C17 C16 C21 C20 -1.0(4) . . . . ?
C17 C16 C9 S1 -66.3(2) . . . . ?
C17 C16 C9 C10 61.0(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C21 C16 C17 C18 1.0(3) . . . . ?
C21 C16 C9 S1 114.5(2) . . . . ?
C21 C16 C9 C10 -118.2(2) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C9 S1 C8 C7 60.75(19) . . . . ?
C9 C16 C17 C18 -178.2(2) . . . . ?
C9 C16 C21 C20 178.2(2) . . . . ?
C9 C10 C11 C12 179.4(3) . . . . ?
C9 C10 C15 C14 -179.3(2) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C10 C15 C14 C13 0.0(4) . . . . ?
C11 C10 C15 C14 -0.9(4) . . . . ?
C15 C10 C11 C12 0.9(4) . . . . ?
C15 C14 C13 C12 1.0(4) . . . . ?
C14 C13 C12 C11 -0.9(5) . . . . ?

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