# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_20201205-yf-jxy-cu-15
_database_code_depnum_ccdc_archive 'CCDC 2179137'
loop_
_audit_author_name
_audit_author_address
'Yi Gou'
; Nantong University
China
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H10 Br Cu N3 S2'
_chemical_formula_sum            'C9 H10 Br Cu N3 S2'
_chemical_formula_weight         367.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H22 Br2 Cu2 N6 S4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      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                   8.04222(13)
_cell_length_b                   9.36931(14)
_cell_length_c                   9.44909(13)
_cell_angle_alpha                101.7102(13)
_cell_angle_beta                 114.3692(15)
_cell_angle_gamma                96.5751(13)
_cell_volume                     619.171(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7061
_cell_measurement_temperature    296.02(13)
_cell_measurement_theta_max      77.0750
_cell_measurement_theta_min      5.3350
_shelx_estimated_absorpt_T_max   0.430
_shelx_estimated_absorpt_T_min   0.320
_exptl_absorpt_coefficient_mu    9.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47294
_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            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8157
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.269
_diffrn_reflns_theta_min         4.944
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.02(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    149.00 178.00   0.50    1.08    --  108.56 125.00 150.00   58
  2  ω    152.00 177.00   0.50    1.08    --  108.56 125.00   0.00   50
  3  ω     96.00 147.00   0.50    1.08    --  108.56 125.00   0.00  102
  4  ω    143.00 176.00   0.50    1.08    --  108.56 125.00-150.00   66
  5  ω     97.00 139.00   0.50    1.08    --  108.56 125.00-150.00   84
  6  ω    103.00 178.00   0.50    1.08    --  108.56 111.00-100.00  150
  7  ω    139.00 177.00   0.50    1.08    --  108.56 125.00 -60.00   76
  8  ω    111.00 137.00   0.50    1.08    --  108.56 125.00 -60.00   52
  9  ω    107.00 141.00   0.50    1.08    --  108.56 125.00 150.00   68
 10  ω    -27.00  28.00   0.50    0.27    --  -47.12  19.00  60.00  110
 11  ω    -71.00 -15.00   0.50    1.08    --  -88.50  61.00 150.00  112
 12  ω    -51.00 -16.00   0.50    1.08    --  -88.50  45.00  90.00   70
 13  ω    -51.00 -16.00   0.50    1.08    --  -88.50  45.00  30.00   70
 14  ω    -51.00 -16.00   0.50    1.08    --  -88.50  45.00   0.00   70
 15  ω    -51.00 -16.00   0.50    1.08    --  -88.50  45.00 -60.00   70
 16  ω    -51.00 -16.00   0.50    1.08    --  -88.50  45.00-120.00   70
 17  ω    -51.00 -23.00   0.50    1.08    --  -88.50  45.00-150.00   56
 18  ω    -49.00 -23.00   0.50    1.08    --  -88.50  45.00-180.00   52
 19  ω    -82.00  -2.00   0.50    0.27    --  -47.12 111.00-100.00  160
 20  ω    -50.00 -24.00   0.50    1.08    --  -88.50 111.00-100.00   52
 21  ω   -160.00 -67.00   0.50    1.08    --  -88.50 -70.00-116.63  186
 22  ω   -161.00 -74.00   0.50    1.08    --  -88.50 -45.00-150.00  174
 23  ω   -154.00-128.00   0.50    1.08    --  -88.50 -61.00 -60.00   52
 24  ω   -119.00 -93.00   0.50    1.08    --  -88.50 -61.00 -60.00   52
 25  ω   -160.00 -70.00   0.50    1.08    --  -88.50 -63.00  -6.41  180
 26  ω   -119.00 -73.00   0.50    0.27    --  -47.12-125.00 -30.00   92
 27  ω   -160.00 -81.00   0.50    1.08    --  -88.50-111.00 164.00  158
 28  ω    -25.00  63.00   0.50    0.27    --   47.12 -57.00-120.00  176
 29  ω    -28.00  27.00   0.50    0.27    --   47.12 -19.00-180.00  110
 30  ω    -27.00  42.00   0.50    0.27    --   47.12 -37.00  60.00  138
 31  ω     37.00  63.00   0.50    1.08    --  108.56 -61.00  30.00   52
 32  ω     42.00 100.00   0.50    1.08    --  108.56 -94.00 -30.00  116
 33  ω     84.00 109.00   0.50    1.08    --  108.56-112.00 -71.48   50
 34  ω     84.00 110.00   0.50    1.08    --  108.56-125.00 -30.00   52
 35  ω     60.00  98.00   0.50    1.08    --  108.56 -94.00-180.00   76
 36  ω     48.00  73.00   0.50    1.08    --  108.56 -94.00  30.00   50
 37  ω     78.00 104.00   0.50    1.08    --  108.56 -94.00  30.00   52
 38  ω     76.00 102.00   0.50    1.08    --  108.56 -94.00  90.00   52
 39  ω     47.00  73.00   0.50    1.08    --  108.56 -94.00  90.00   52
 40  ω     36.00 108.00   0.50    1.08    --  108.56-111.00 164.00  144
 41  ω     24.00  88.00   0.50    0.27    --   47.12-111.00 164.00  128
 42  ω     63.00  99.00   0.50    1.08    --  108.56 -94.00-120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305220000
_diffrn_orient_matrix_UB_12      -0.1390241000
_diffrn_orient_matrix_UB_13      0.0573311000
_diffrn_orient_matrix_UB_21      -0.1068484000
_diffrn_orient_matrix_UB_22      -0.0959070000
_diffrn_orient_matrix_UB_23      -0.1771463000
_diffrn_orient_matrix_UB_31      0.1848631000
_diffrn_orient_matrix_UB_32      -0.0337219000
_diffrn_orient_matrix_UB_33      0.0044441000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2285
_reflns_number_total             2397
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0040(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   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.091
_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)+(0.0308P)²+0.2312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C1(H1A,H1B,H1C)
;
_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 0.29627(3) 0.17249(3) 0.68142(3) 0.05259(11) Uani 1 1 d . . . . .
Cu1 Cu 0.31256(4) 0.39226(3) 0.59958(3) 0.03230(11) Uani 1 1 d . . . . .
S2 S 0.57342(7) 0.52597(6) 0.82156(6) 0.03871(13) Uani 1 1 d . . . . .
S1 S 0.77012(8) 0.83150(6) 0.88585(6) 0.04527(14) Uani 1 1 d . . . . .
N2 N 0.3235(2) 0.57335(18) 0.52750(19) 0.0315(3) Uani 1 1 d . . . . .
N1 N 0.4691(2) 0.69827(18) 0.6144(2) 0.0356(4) Uani 1 1 d . . . . .
N3 N 0.0674(2) 0.33203(18) 0.39307(19) 0.0332(3) Uani 1 1 d . . . . .
C5 C 0.0393(3) 0.4397(2) 0.3146(2) 0.0322(4) Uani 1 1 d . . . . .
C4 C 0.1875(3) 0.5787(2) 0.3952(2) 0.0322(4) Uani 1 1 d . . . . .
C2 C 0.5852(3) 0.6818(2) 0.7525(2) 0.0327(4) Uani 1 1 d . . . . .
C9 C -0.0600(3) 0.2036(2) 0.3285(3) 0.0384(4) Uani 1 1 d . . . . .
H9 H -0.040465 0.129516 0.382072 0.046 Uiso 1 1 calc R U . . .
C8 C -0.2205(3) 0.1765(3) 0.1845(3) 0.0435(5) Uani 1 1 d . . . . .
H8 H -0.306793 0.085525 0.142269 0.052 Uiso 1 1 calc R U . . .
C6 C -0.1187(3) 0.4198(3) 0.1713(2) 0.0404(5) Uani 1 1 d . . . . .
H6 H -0.136546 0.495372 0.119776 0.049 Uiso 1 1 calc R U . . .
C7 C -0.2506(3) 0.2853(3) 0.1050(3) 0.0442(5) Uani 1 1 d . . . . .
H7 H -0.357678 0.269318 0.008284 0.053 Uiso 1 1 calc R U . . .
C3 C 0.1757(3) 0.7106(2) 0.3301(3) 0.0448(5) Uani 1 1 d . . . . .
H3A H 0.075127 0.752847 0.337072 0.067 Uiso 1 1 calc R U . . .
H3B H 0.152778 0.680315 0.219141 0.067 Uiso 1 1 calc R U . . .
H3C H 0.291411 0.783878 0.391950 0.067 Uiso 1 1 calc R U . . .
C1 C 0.7370(4) 0.9709(3) 0.7772(3) 0.0517(6) Uani 1 1 d . . . . .
H1A H 0.736763 0.931724 0.674953 0.078 Uiso 1 1 calc R U . . .
H1B H 0.836950 1.057919 0.839024 0.078 Uiso 1 1 calc R U . . .
H1C H 0.619595 0.997421 0.759407 0.078 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 2.3502(3) . ?
Cu1 S2 2.2517(6) . ?
Cu1 N2 1.9582(16) . ?
Cu1 N3 2.0339(16) . ?
S2 C2 1.725(2) . ?
S1 C2 1.739(2) . ?
S1 C1 1.797(2) . ?
N2 N1 1.385(2) . ?
N2 C4 1.293(2) . ?
N1 C2 1.307(3) . ?
N3 C5 1.355(2) . ?
N3 C9 1.332(3) . ?
C5 C4 1.480(3) . ?
C5 C6 1.380(3) . ?
C4 C3 1.484(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.371(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(3) . ?
C7 H7 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
S2 Cu1 Br1 96.453(17) . . ?
N2 Cu1 Br1 179.01(5) . . ?
N2 Cu1 S2 84.46(5) . . ?
N2 Cu1 N3 79.91(6) . . ?
N3 Cu1 Br1 99.21(5) . . ?
N3 Cu1 S2 163.27(5) . . ?
C2 S2 Cu1 94.75(7) . . ?
C2 S1 C1 102.72(10) . . ?
N1 N2 Cu1 122.80(12) . . ?
C4 N2 Cu1 119.00(13) . . ?
C4 N2 N1 118.19(15) . . ?
C2 N1 N2 111.00(15) . . ?
C5 N3 Cu1 112.76(13) . . ?
C9 N3 Cu1 128.45(14) . . ?
C9 N3 C5 118.78(17) . . ?
N3 C5 C4 115.10(16) . . ?
N3 C5 C6 121.57(18) . . ?
C6 C5 C4 123.33(17) . . ?
N2 C4 C5 113.21(16) . . ?
N2 C4 C3 124.37(18) . . ?
C5 C4 C3 122.40(17) . . ?
S2 C2 S1 114.96(11) . . ?
N1 C2 S2 126.79(15) . . ?
N1 C2 S1 118.24(15) . . ?
N3 C9 H9 118.8 . . ?
N3 C9 C8 122.4(2) . . ?
C8 C9 H9 118.8 . . ?
C9 C8 H8 120.4 . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 H8 120.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.1(2) . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 118.95(19) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 S2 C2 S1 178.87(9) . . . . ?
Cu1 S2 C2 N1 0.26(18) . . . . ?
Cu1 N2 N1 C2 -5.0(2) . . . . ?
Cu1 N2 C4 C5 -0.7(2) . . . . ?
Cu1 N2 C4 C3 177.97(15) . . . . ?
Cu1 N3 C5 C4 -1.4(2) . . . . ?
Cu1 N3 C5 C6 179.60(15) . . . . ?
Cu1 N3 C9 C8 -178.84(15) . . . . ?
N2 N1 C2 S2 2.7(2) . . . . ?
N2 N1 C2 S1 -175.90(12) . . . . ?
N1 N2 C4 C5 -179.17(15) . . . . ?
N1 N2 C4 C3 -0.5(3) . . . . ?
N3 C5 C4 N2 1.4(2) . . . . ?
N3 C5 C4 C3 -177.29(17) . . . . ?
N3 C5 C6 C7 -0.9(3) . . . . ?
N3 C9 C8 C7 -0.2(3) . . . . ?
C5 N3 C9 C8 -0.3(3) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C4 N2 N1 C2 173.37(16) . . . . ?
C4 C5 C6 C7 -179.76(19) . . . . ?
C9 N3 C5 C4 179.82(17) . . . . ?
C9 N3 C5 C6 0.8(3) . . . . ?
C9 C8 C7 C6 0.1(3) . . . . ?
C6 C5 C4 N2 -179.62(18) . . . . ?
C6 C5 C4 C3 1.7(3) . . . . ?
C1 S1 C2 S2 -179.34(12) . . . . ?
C1 S1 C2 N1 -0.61(18) . . . . ?

_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 1.847
_oxdiff_exptl_absorpt_empirical_full_min 0.654
####################################################################### 
# 
# 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_20201209-yf-jxy-cu
_database_code_depnum_ccdc_archive 'CCDC 2179140'
loop_
_audit_author_name
_audit_author_address
'Yi Gou'
; Nantong University
China
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 Br3 Cu3 N6 S4'
_chemical_formula_sum            'C24 H20 Br3 Cu3 N6 S4'
_chemical_formula_weight         951.05
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H32 Br8 Cu4 N26 O2 S8 '
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.57541(8)
_cell_length_b                   15.74224(11)
_cell_length_c                   10.55053(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.4121(10)
_cell_angle_gamma                90
_cell_volume                     1459.44(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20641
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      77.4920
_cell_measurement_theta_min      2.7930
_shelx_estimated_absorpt_T_max   0.372
_shelx_estimated_absorpt_T_min   0.246
_exptl_absorpt_coefficient_mu    10.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56579
_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            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.065
_diffrn_reflns_theta_min         4.567
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 134.00   0.50    0.55    --  110.00  77.00  90.00   92
  2  ω    148.00 178.00   0.50    0.55    --  110.00  77.00  90.00   60
  3  ω    151.00 177.00   0.50    0.55    --  110.00  61.00  60.00   52
  4  ω    105.00 142.00   0.50    0.55    --  110.00  61.00  60.00   74
  5  ω     96.00 178.00   0.50    0.55    --  110.00  45.00  30.00  164
  6  ω    147.00 178.00   0.50    0.55    --  110.00  45.00   0.00   62
  7  ω     96.00 178.00   0.50    0.55    --  110.00  45.00 -90.00  164
  8  ω     91.00 177.00   0.50    0.55    --  110.00  77.00-120.00  172
  9  ω     86.00 174.00   0.50    0.55    --  110.00  77.00-150.00  176
 10  ω    130.00 156.00   0.50    0.55    --  110.00  45.00-120.00   52
 11  ω     99.00 177.00   0.50    0.55    --  110.00  15.00-150.00  156
 12  ω     66.00 105.00   0.50    0.55    --  110.00 -94.00 -30.00   78
 13  ω     49.00  75.00   0.50    0.55    --  110.00-137.00 -46.93   52
 14  ω     78.00 121.00   0.50    0.55    --  110.00-137.00 -46.93   86
 15  ω     38.00  74.00   0.50    0.55    --  110.00-125.00 -90.00   72
 16  ω     65.00 112.00   0.50    0.55    --  110.00-125.00   0.00   94
 17  ω     38.00  79.00   0.50    0.55    --  110.00-125.00 150.00   82
 18  ω     48.00  78.00   0.50    0.55    --  110.00-125.00  60.00   60
 19  ω     84.00 110.00   0.50    0.55    --  110.00-125.00  60.00   52
 20  ω     84.00 110.00   0.50    0.55    --  110.00-125.00 150.00   52
 21  ω     71.00 108.00   0.50    0.55    --  110.00-114.00 179.95   74
 22  ω     41.00  72.00   0.50    0.55    --  110.00-110.00  64.00   62
 23  ω     76.00 108.00   0.50    0.55    --  110.00-110.00  64.00   64
 24  ω     34.00  85.00   0.50    0.14    --   47.12-110.00  64.00  102
 25  ω     69.00 106.00   0.50    0.55    --  110.00-105.00  26.68   74
 26  ω     87.00 112.00   0.50    0.55    --  110.00-125.00-150.00   50
 27  ω     40.00 106.00   0.50    0.55    --  110.00-107.00-149.89  132
 28  ω     39.00  66.00   0.50    0.55    --  110.00-125.00-150.00   54
 29  ω     38.00  71.00   0.50    0.55    --  110.00 -94.00-180.00   66
 30  ω     47.00  73.00   0.50    0.55    --  110.00-100.00-139.75   52
 31  ω     75.00 105.00   0.50    0.55    --  110.00-100.00-139.75   60
 32  ω     75.00 101.00   0.50    0.55    --  110.00 -94.00  60.00   52
 33  ω     41.00  71.00   0.50    0.55    --  110.00 -94.00  60.00   60
 34  ω    -25.00  39.00   0.50    0.14    --   47.12 -37.00   0.00  128
 35  ω     42.00  82.00   0.50    0.55    --  110.00 -77.00 120.00   80
 36  ω     39.00 106.00   0.50    0.55    --  110.00 -77.00  60.00  134
 37  ω     39.00  66.00   0.50    0.55    --  110.00 -61.00 120.00   54
 38  ω     40.00  68.00   0.50    0.55    --  110.00 -61.00 -30.00   56
 39  ω    133.00 159.00   0.50    0.55    --  110.00 110.00 158.00   52
 40  ω     40.00  65.00   0.50    0.55    --  110.00 -61.00 -90.00   50
 41  ω     67.00  93.00   0.50    0.55    --  110.00 -77.00-150.00   52
 42  ω     40.00  70.00   0.50    0.55    --  110.00 -61.00-120.00   60
 43  ω     43.00  70.00   0.50    0.55    --  110.00 -61.00-150.00   54
 44  ω    -62.00  23.00   0.50    0.14    --  -47.12  57.00-180.00  170
 45  ω    -23.00   2.00   0.50    0.14    --  -47.12  19.00 -60.00   50
 46  ω    -25.00  10.00   0.50    0.14    --  -47.12  19.00   0.00   70
 47  ω    -27.00  27.00   0.50    0.14    --  -47.12  19.00  90.00  108
 48  ω    -49.00 -16.00   0.50    0.55    --  -88.50  45.00 -30.00   66
 49  ω    -59.00  -6.00   0.50    0.14    --  -47.12 110.00 158.00  106
 50  ω    -73.00 -48.00   0.50    0.55    --  -88.50 110.00 158.00   50
 51  ω    -71.00 -46.00   0.50    0.55    --  -88.50  61.00  60.00   50
 52  ω   -128.00 -76.00   0.50    0.55    --  -88.50 -45.00 -30.00  104
 53  ω   -118.00 -74.00   0.50    0.14    --  -47.12-125.00-120.00   88
 54  ω   -110.00 -75.00   0.50    0.14    --  -47.12-125.00 -90.00   70
 55  ω   -133.00-107.00   0.50    0.55    --  -88.50-110.00  64.00   52
 56  ω   -118.00 -76.00   0.50    0.14    --  -47.12-125.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0857021000
_diffrn_orient_matrix_UB_12      -0.0349895000
_diffrn_orient_matrix_UB_13      0.1471418000
_diffrn_orient_matrix_UB_21      -0.0012239000
_diffrn_orient_matrix_UB_22      0.0891072000
_diffrn_orient_matrix_UB_23      0.0598401000
_diffrn_orient_matrix_UB_31      -0.1529082000
_diffrn_orient_matrix_UB_32      -0.0203712000
_diffrn_orient_matrix_UB_33      0.0094976000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                6096
_reflns_number_total             6108
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 2865 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.092
_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)+(0.0421P)²+2.9740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C18(H18), C24(H24), C10(H10), C19(H19), C6(H6), C22(H22), C23(H23),
 C5(H5), C15(H15), C11(H11), C12(H12), C3(H3), C17(H17)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.29720(6) 0.09205(4) 0.13952(6) 0.01701(13) Uani 1 1 d . . . . .
Br1 Br -0.12211(7) 0.40591(4) 0.11548(7) 0.02141(14) Uani 1 1 d . . . . .
Br3 Br 0.06574(7) 0.20117(4) 0.35070(6) 0.02203(14) Uani 1 1 d . . . . .
Cu3 Cu 0.13855(9) -0.02591(6) 0.16300(9) 0.01646(18) Uani 1 1 d . . . . .
Cu1 Cu 0.12206(9) 0.36079(5) 0.12356(9) 0.01533(18) Uani 1 1 d . . . . .
Cu2 Cu 0.06176(10) 0.16930(6) 0.13022(9) 0.01909(19) Uani 1 1 d . . . . .
S4 S -0.08048(15) 0.04354(9) 0.03229(14) 0.0155(3) Uani 1 1 d . . . . .
S3 S -0.35228(16) 0.05890(10) 0.11314(16) 0.0219(3) Uani 1 1 d . . . . .
S2 S 0.00089(16) 0.26700(9) -0.04620(14) 0.0161(3) Uani 1 1 d . . . . .
S1 S 0.13415(19) 0.20208(11) -0.24826(16) 0.0263(3) Uani 1 1 d . . . . .
N3 N 0.2523(6) 0.4216(3) 0.2979(5) 0.0155(9) Uani 1 1 d . . . . .
N5 N 0.0246(6) -0.0634(3) 0.2739(5) 0.0166(9) Uani 1 1 d . . . . .
C16 C 0.2204(7) -0.1562(4) 0.4335(6) 0.0188(11) Uani 1 1 d . . . . .
C7 C 0.6016(7) 0.5523(4) 0.4665(6) 0.0212(12) Uani 1 1 d . . . . .
H7 H 0.648086 0.586677 0.546373 0.025 Uiso 1 1 calc R U . . .
N6 N 0.3106(6) -0.1069(3) 0.2589(5) 0.0174(10) Uani 1 1 d . . . . .
C18 C 0.3852(8) -0.2498(4) 0.6174(7) 0.0252(13) Uani 1 1 d . . . . .
H18 H 0.403128 -0.280069 0.700297 0.030 Uiso 1 1 calc R U . . .
N2 N 0.2955(5) 0.3471(3) 0.0682(5) 0.0158(9) Uani 1 1 d . . . . .
C24 C 0.4133(7) -0.1119(4) 0.2037(6) 0.0185(12) Uani 1 1 d . . . . .
H24 H 0.399173 -0.077576 0.125507 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4607(7) 0.5129(4) 0.4400(6) 0.0181(11) Uani 1 1 d . . . . .
N4 N -0.1181(6) -0.0312(4) 0.2478(5) 0.0195(10) Uani 1 1 d . . . . .
C21 C 0.3315(6) -0.1554(4) 0.3742(6) 0.0153(11) Uani 1 1 d . . . . .
C9 C 0.3896(6) 0.4602(4) 0.3221(6) 0.0157(10) Uani 1 1 d . . . . .
C20 C 0.4645(7) -0.2058(4) 0.4367(6) 0.0180(11) Uani 1 1 d . . . . .
C10 C 0.3897(7) 0.5229(4) 0.5334(6) 0.0183(11) Uani 1 1 d . . . . .
H10 H 0.433731 0.558671 0.611784 0.022 Uiso 1 1 calc R U . . .
N1 N 0.2826(6) 0.2947(3) -0.0413(5) 0.0185(10) Uani 1 1 d . . . . .
C19 C 0.4908(7) -0.2509(4) 0.5613(7) 0.0210(12) Uani 1 1 d . . . . .
H19 H 0.582650 -0.281920 0.605332 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6719(7) 0.5411(4) 0.3766(7) 0.0221(12) Uani 1 1 d . . . . .
H6 H 0.766075 0.568427 0.393274 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5696(7) -0.2102(4) 0.3740(7) 0.0216(12) Uani 1 1 d . . . . .
H22 H 0.658592 -0.244051 0.413920 0.026 Uiso 1 1 calc R U . . .
C23 C 0.5429(7) -0.1656(4) 0.2552(7) 0.0218(12) Uani 1 1 d . . . . .
H23 H 0.609292 -0.170483 0.208516 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4671(7) 0.4483(4) 0.2320(6) 0.0195(12) Uani 1 1 d . . . . .
C5 C 0.6043(7) 0.4896(4) 0.2611(7) 0.0215(12) Uani 1 1 d . . . . .
H5 H 0.654114 0.482418 0.199838 0.026 Uiso 1 1 calc R U . . .
C15 C 0.0754(7) -0.1132(4) 0.3795(6) 0.0192(12) Uani 1 1 d . . . . .
H15 H 0.010569 -0.122595 0.426807 0.023 Uiso 1 1 calc R U . . .
C11 C 0.2572(7) 0.4806(4) 0.5102(6) 0.0207(12) Uani 1 1 d . . . . .
H11 H 0.209712 0.485094 0.573687 0.025 Uiso 1 1 calc R U . . .
C12 C 0.1924(7) 0.4304(4) 0.3907(6) 0.0176(11) Uani 1 1 d . . . . .
H12 H 0.100408 0.401092 0.375724 0.021 Uiso 1 1 calc R U . . .
C14 C -0.1698(6) 0.0189(4) 0.1424(6) 0.0168(11) Uani 1 1 d . . . . .
C13 C -0.3781(8) 0.1464(5) -0.0035(8) 0.0299(15) Uani 1 1 d . . . . .
H13A H -0.361584 0.126920 -0.084738 0.045 Uiso 1 1 calc R U . . .
H13B H -0.304971 0.191361 0.043101 0.045 Uiso 1 1 calc R U . . .
H13C H -0.481858 0.168514 -0.032604 0.045 Uiso 1 1 calc R U . . .
C1 C -0.0339(9) 0.1390(4) -0.2892(8) 0.0297(15) Uani 1 1 d . . . . .
H1A H -0.064346 0.115251 -0.382229 0.045 Uiso 1 1 calc R U . . .
H1B H -0.116277 0.174506 -0.285542 0.045 Uiso 1 1 calc R U . . .
H1C H -0.013116 0.092584 -0.222180 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4199(7) 0.3900(4) 0.1161(6) 0.0187(11) Uani 1 1 d . . . . .
H3 H 0.487698 0.382797 0.071235 0.022 Uiso 1 1 calc R U . . .
C2 C 0.1520(7) 0.2572(4) -0.0987(6) 0.0182(11) Uani 1 1 d . . . . .
C17 C 0.2488(8) -0.2035(4) 0.5523(7) 0.0220(12) Uani 1 1 d . . . . .
H17 H 0.174482 -0.204744 0.590798 0.026 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 Cu3 2.4732(10) . ?
Br2 Cu2 2.5289(10) . ?
Br1 Cu1 2.4124(10) . ?
Br3 Cu2 2.3650(11) . ?
Cu3 S4 2.2798(15) . ?
Cu3 N5 1.981(5) . ?
Cu3 N6 2.010(5) . ?
Cu1 S2 2.2544(16) . ?
Cu1 N3 2.008(5) . ?
Cu1 N2 1.980(5) . ?
Cu2 S4 2.3923(17) . ?
Cu2 S2 2.3039(17) . ?
S4 C14 1.738(6) . ?
S3 C14 1.765(6) . ?
S3 C13 1.797(7) . ?
S2 C2 1.750(6) . ?
S1 C1 1.792(8) . ?
S1 C2 1.748(6) . ?
N3 C9 1.377(8) . ?
N3 C12 1.324(8) . ?
N5 N4 1.379(7) . ?
N5 C15 1.289(8) . ?
C16 C21 1.433(8) . ?
C16 C15 1.443(9) . ?
C16 C17 1.388(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.409(9) . ?
C7 C6 1.375(9) . ?
N6 C24 1.329(8) . ?
N6 C21 1.382(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(10) . ?
C18 C17 1.413(9) . ?
N2 N1 1.385(7) . ?
N2 C3 1.285(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.419(8) . ?
C8 C9 1.424(8) . ?
C8 C10 1.410(9) . ?
N4 C14 1.290(8) . ?
C21 C20 1.421(8) . ?
C9 C4 1.432(8) . ?
C20 C19 1.426(9) . ?
C20 C22 1.408(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(9) . ?
N1 C2 1.295(8) . ?
C19 H19 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.391(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(9) . ?
C23 H23 0.9500 . ?
C4 C5 1.387(9) . ?
C4 C3 1.449(9) . ?
C5 H5 0.9500 . ?
C15 H15 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.407(8) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3 0.9500 . ?
C17 H17 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
Cu3 Br2 Cu2 77.96(3) . . ?
S4 Cu3 Br2 91.91(5) . . ?
N5 Cu3 Br2 141.96(15) . . ?
N5 Cu3 S4 84.84(15) . . ?
N5 Cu3 N6 92.7(2) . . ?
N6 Cu3 Br2 96.50(15) . . ?
N6 Cu3 S4 169.10(16) . . ?
S2 Cu1 Br1 88.80(5) . . ?
N3 Cu1 Br1 97.61(14) . . ?
N3 Cu1 S2 167.49(15) . . ?
N2 Cu1 Br1 159.51(15) . . ?
N2 Cu1 S2 85.51(15) . . ?
N2 Cu1 N3 91.9(2) . . ?
Br3 Cu2 Br2 113.46(4) . . ?
Br3 Cu2 S4 112.60(5) . . ?
S4 Cu2 Br2 87.97(5) . . ?
S2 Cu2 Br2 106.73(5) . . ?
S2 Cu2 Br3 123.57(6) . . ?
S2 Cu2 S4 106.60(6) . . ?
Cu3 S4 Cu2 84.64(5) . . ?
C14 S4 Cu3 93.9(2) . . ?
C14 S4 Cu2 104.1(2) . . ?
C14 S3 C13 104.5(3) . . ?
Cu1 S2 Cu2 84.85(6) . . ?
C2 S2 Cu1 94.6(2) . . ?
C2 S2 Cu2 102.8(2) . . ?
C2 S1 C1 104.4(3) . . ?
C9 N3 Cu1 125.4(4) . . ?
C12 N3 Cu1 115.7(4) . . ?
C12 N3 C9 118.7(5) . . ?
N4 N5 Cu3 120.5(4) . . ?
C15 N5 Cu3 125.8(4) . . ?
C15 N5 N4 113.6(5) . . ?
C21 C16 C15 126.0(5) . . ?
C17 C16 C21 119.1(6) . . ?
C17 C16 C15 114.9(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(6) . . ?
C24 N6 Cu3 114.7(4) . . ?
C24 N6 C21 118.6(5) . . ?
C21 N6 Cu3 126.6(4) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.9(6) . . ?
C17 C18 H18 120.0 . . ?
N1 N2 Cu1 120.2(4) . . ?
C3 N2 Cu1 125.6(4) . . ?
C3 N2 N1 113.8(5) . . ?
N6 C24 H24 118.2 . . ?
N6 C24 C23 123.6(6) . . ?
C23 C24 H24 118.2 . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 C10 120.1(6) . . ?
C10 C8 C9 118.7(5) . . ?
C14 N4 N5 114.0(5) . . ?
N6 C21 C16 121.1(5) . . ?
N6 C21 C20 120.5(5) . . ?
C20 C21 C16 118.4(5) . . ?
N3 C9 C8 120.6(5) . . ?
N3 C9 C4 121.9(5) . . ?
C8 C9 C4 117.6(5) . . ?
C21 C20 C19 120.3(6) . . ?
C22 C20 C21 119.0(6) . . ?
C22 C20 C19 120.7(6) . . ?
C8 C10 H10 120.3 . . ?
C11 C10 C8 119.5(6) . . ?
C11 C10 H10 120.3 . . ?
C2 N1 N2 114.3(5) . . ?
C18 C19 C20 120.3(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.6(6) . . ?
C5 C6 H6 120.2 . . ?
C20 C22 H22 120.1 . . ?
C23 C22 C20 119.7(6) . . ?
C23 C22 H22 120.1 . . ?
C24 C23 H23 120.9 . . ?
C22 C23 C24 118.2(6) . . ?
C22 C23 H23 120.9 . . ?
C9 C4 C3 124.9(5) . . ?
C5 C4 C9 119.1(6) . . ?
C5 C4 C3 115.7(5) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 122.5(6) . . ?
C4 C5 H5 118.7 . . ?
N5 C15 C16 126.9(5) . . ?
N5 C15 H15 116.6 . . ?
C16 C15 H15 116.6 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(6) . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 123.7(6) . . ?
N3 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
S4 C14 S3 121.3(4) . . ?
N4 C14 S4 126.2(5) . . ?
N4 C14 S3 112.5(4) . . ?
S3 C13 H13A 109.5 . . ?
S3 C13 H13B 109.5 . . ?
S3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C3 C4 126.4(5) . . ?
N2 C3 H3 116.8 . . ?
C4 C3 H3 116.8 . . ?
S1 C2 S2 122.2(4) . . ?
N1 C2 S2 125.3(5) . . ?
N1 C2 S1 112.2(5) . . ?
C16 C17 C18 121.8(6) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?

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
Cu3 S4 C14 S3 176.0(3) . . . . ?
Cu3 S4 C14 N4 -6.9(6) . . . . ?
Cu3 N5 N4 C14 4.4(7) . . . . ?
Cu3 N5 C15 C16 -4.4(9) . . . . ?
Cu3 N6 C24 C23 -179.6(5) . . . . ?
Cu3 N6 C21 C16 4.3(8) . . . . ?
Cu3 N6 C21 C20 -175.7(4) . . . . ?
Cu1 S2 C2 S1 -171.5(3) . . . . ?
Cu1 S2 C2 N1 2.1(6) . . . . ?
Cu1 N3 C9 C8 170.0(4) . . . . ?
Cu1 N3 C9 C4 -10.9(8) . . . . ?
Cu1 N3 C12 C11 -171.2(5) . . . . ?
Cu1 N2 N1 C2 -0.7(7) . . . . ?
Cu1 N2 C3 C4 8.8(9) . . . . ?
Cu2 S4 C14 S3 90.6(3) . . . . ?
Cu2 S4 C14 N4 -92.4(6) . . . . ?
Cu2 S2 C2 S1 102.8(4) . . . . ?
Cu2 S2 C2 N1 -83.6(6) . . . . ?
N3 C9 C4 C5 179.3(6) . . . . ?
N3 C9 C4 C3 -6.0(9) . . . . ?
N5 N4 C14 S4 2.9(8) . . . . ?
N5 N4 C14 S3 -179.8(4) . . . . ?
C16 C21 C20 C19 -4.6(9) . . . . ?
C16 C21 C20 C22 175.6(5) . . . . ?
C7 C8 C9 N3 179.6(5) . . . . ?
C7 C8 C9 C4 0.5(8) . . . . ?
C7 C8 C10 C11 -176.5(6) . . . . ?
C7 C6 C5 C4 0.0(10) . . . . ?
N6 C24 C23 C22 -4.8(10) . . . . ?
N6 C21 C20 C19 175.5(5) . . . . ?
N6 C21 C20 C22 -4.4(9) . . . . ?
N2 N1 C2 S2 -1.2(8) . . . . ?
N2 N1 C2 S1 172.9(4) . . . . ?
C24 N6 C21 C16 -176.5(6) . . . . ?
C24 N6 C21 C20 3.5(8) . . . . ?
C8 C7 C6 C5 -1.1(10) . . . . ?
C8 C9 C4 C5 -1.5(8) . . . . ?
C8 C9 C4 C3 173.1(6) . . . . ?
C8 C10 C11 C12 -2.1(9) . . . . ?
N4 N5 C15 C16 -179.6(6) . . . . ?
C21 C16 C15 N5 -4.0(10) . . . . ?
C21 C16 C17 C18 0.9(10) . . . . ?
C21 N6 C24 C23 1.1(9) . . . . ?
C21 C20 C19 C18 3.5(9) . . . . ?
C21 C20 C22 C23 0.6(9) . . . . ?
C9 N3 C12 C11 3.3(9) . . . . ?
C9 C8 C10 C11 1.4(9) . . . . ?
C9 C4 C5 C6 1.4(10) . . . . ?
C9 C4 C3 N2 7.5(10) . . . . ?
C20 C22 C23 C24 3.8(9) . . . . ?
C10 C8 C9 N3 1.7(8) . . . . ?
C10 C8 C9 C4 -177.4(5) . . . . ?
C10 C11 C12 N3 -0.2(9) . . . . ?
N1 N2 C3 C4 -178.4(6) . . . . ?
C19 C18 C17 C16 -2.1(10) . . . . ?
C19 C20 C22 C23 -179.3(6) . . . . ?
C6 C7 C8 C9 0.9(9) . . . . ?
C6 C7 C8 C10 178.7(6) . . . . ?
C22 C20 C19 C18 -176.6(6) . . . . ?
C5 C4 C3 N2 -177.7(6) . . . . ?
C15 N5 N4 C14 179.9(5) . . . . ?
C15 C16 C21 N6 3.8(9) . . . . ?
C15 C16 C21 C20 -176.1(6) . . . . ?
C15 C16 C17 C18 179.6(6) . . . . ?
C12 N3 C9 C8 -4.0(8) . . . . ?
C12 N3 C9 C4 175.1(5) . . . . ?
C13 S3 C14 S4 -17.7(5) . . . . ?
C13 S3 C14 N4 164.9(5) . . . . ?
C1 S1 C2 S2 -16.9(5) . . . . ?
C1 S1 C2 N1 168.7(5) . . . . ?
C3 N2 N1 C2 -173.9(5) . . . . ?
C3 C4 C5 C6 -173.7(6) . . . . ?
C17 C16 C21 N6 -177.7(6) . . . . ?
C17 C16 C21 C20 2.4(9) . . . . ?
C17 C16 C15 N5 177.5(6) . . . . ?
C17 C18 C19 C20 -0.2(10) . . . . ?

_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 1.468
_oxdiff_exptl_absorpt_empirical_full_min 0.713
####################################################################### 
# 
# 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_mo_20201128_yf_jxy_cu_18_0m
_database_code_depnum_ccdc_archive 'CCDC 2179139'
loop_
_audit_author_name
_audit_author_address
'Yi Gou'
; Nantong University
China
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-31
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C11 H14 Br Cu N3 S2'
_chemical_formula_sum            'C11 H14 Br Cu N3 S2'
_chemical_formula_weight         395.82
_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 0.0033 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z'

_cell_length_a                   8.862(2)
_cell_length_b                   17.823(5)
_cell_length_c                   9.408(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.545(4)
_cell_angle_gamma                90.00
_cell_volume                     1469.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7153
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.384
_cell_measurement_theta_min      2.590
_exptl_absorpt_coefficient_mu    4.475
_exptl_absorpt_correction_T_max  0.5534
_exptl_absorpt_correction_T_min  0.3471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17525
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.19
_diffrn_ambient_temperature      296
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2580
_reflns_number_total             3005
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0262P)²+1.1232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0633
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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 Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C9(H9), C8(H8)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.07723(3) 0.093630(15) 0.11135(3) 0.03997(9) Uani 1 1 d . . .
Cu1 Cu 0.21217(4) 0.004011(17) -0.00918(3) 0.03433(10) Uani 1 1 d . . .
S2 S 0.31892(9) -0.05890(4) 0.18796(7) 0.04591(18) Uani 1 1 d . . .
S1 S 0.53826(9) -0.18216(4) 0.20098(9) 0.0526(2) Uani 1 1 d . . .
N2 N 0.3310(2) -0.06456(12) -0.1138(2) 0.0362(5) Uani 1 1 d . . .
N3 N 0.1607(2) 0.04614(12) -0.2098(2) 0.0334(5) Uani 1 1 d . . .
C7 C 0.2187(3) 0.00468(14) -0.3097(3) 0.0345(5) Uani 1 1 d . . .
N1 N 0.4218(3) -0.12063(13) -0.0447(3) 0.0421(5) Uani 1 1 d . . .
C3 C 0.3047(3) -0.06251(15) -0.2527(3) 0.0370(6) Uani 1 1 d . . .
C10 C 0.0610(3) 0.13393(18) -0.3903(3) 0.0486(7) Uani 1 1 d . . .
H10 H 0.0067 0.1778 -0.4151 0.058 Uiso 1 1 calc R . .
C2 C 0.4227(3) -0.11862(14) 0.0937(3) 0.0380(6) Uani 1 1 d . . .
C11 C 0.0829(3) 0.10794(15) -0.2492(3) 0.0403(6) Uani 1 1 d . . .
H11 H 0.0412 0.1351 -0.1800 0.048 Uiso 1 1 calc R . .
C4 C 0.3466(4) -0.12271(17) -0.3542(3) 0.0505(7) Uani 1 1 d . . .
H4 H 0.2966 -0.1085 -0.4504 0.061 Uiso 1 1 calc R . .
C9 C 0.1213(4) 0.09334(18) -0.4915(3) 0.0524(8) Uani 1 1 d . . .
H9 H 0.1101 0.1098 -0.5863 0.063 Uiso 1 1 calc R . .
C8 C 0.1987(3) 0.02797(17) -0.4524(3) 0.0454(7) Uani 1 1 d . . .
H8 H 0.2376 -0.0007 -0.5212 0.054 Uiso 1 1 calc R . .
C5 C 0.5170(4) -0.1245(3) -0.3618(5) 0.0857(14) Uani 1 1 d . . .
H5A H 0.5494 -0.0760 -0.3899 0.129 Uiso 1 1 calc R . .
H5B H 0.5373 -0.1613 -0.4312 0.129 Uiso 1 1 calc R . .
H5C H 0.5718 -0.1374 -0.2692 0.129 Uiso 1 1 calc R . .
C6 C 0.2830(5) -0.1984(2) -0.3234(4) 0.0738(11) Uani 1 1 d . . .
H6A H 0.3401 -0.2187 -0.2372 0.111 Uiso 1 1 calc R . .
H6B H 0.2904 -0.2317 -0.4024 0.111 Uiso 1 1 calc R . .
H6C H 0.1779 -0.1932 -0.3110 0.111 Uiso 1 1 calc R . .
C1 C 0.6327(4) -0.23195(19) 0.0729(4) 0.0661(10) Uani 1 1 d . . .
H1A H 0.5583 -0.2585 0.0069 0.099 Uiso 1 1 calc R . .
H1B H 0.7041 -0.2670 0.1226 0.099 Uiso 1 1 calc R . .
H1C H 0.6860 -0.1969 0.0209 0.099 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.3811(5) . ?
Cu1 S2 2.2519(9) . ?
Cu1 N2 1.970(2) . ?
Cu1 N3 2.019(2) . ?
S2 C2 1.734(3) . ?
S1 C2 1.744(3) . ?
S1 C1 1.800(4) . ?
N2 N1 1.384(3) . ?
N2 C3 1.293(3) . ?
N3 C7 1.356(3) . ?
N3 C11 1.323(3) . ?
C7 C3 1.477(4) . ?
C7 C8 1.391(4) . ?
N1 C2 1.301(4) . ?
C3 C4 1.519(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(4) . ?
C10 C9 1.367(4) . ?
C11 H11 0.9300 . ?
C4 H4 0.9800 . ?
C4 C5 1.522(5) . ?
C4 C6 1.507(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.374(4) . ?
C8 H8 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
S2 Cu1 Br1 96.95(3) . . ?
N2 Cu1 Br1 176.21(6) . . ?
N2 Cu1 S2 84.98(7) . . ?
N2 Cu1 N3 80.03(9) . . ?
N3 Cu1 Br1 97.81(6) . . ?
N3 Cu1 S2 164.55(6) . . ?
C2 S2 Cu1 94.26(10) . . ?
C2 S1 C1 102.96(15) . . ?
N1 N2 Cu1 121.99(16) . . ?
C3 N2 Cu1 117.25(18) . . ?
C3 N2 N1 120.1(2) . . ?
C7 N3 Cu1 112.91(17) . . ?
C11 N3 Cu1 127.42(17) . . ?
C11 N3 C7 119.6(2) . . ?
N3 C7 C3 114.7(2) . . ?
N3 C7 C8 120.0(3) . . ?
C8 C7 C3 125.3(2) . . ?
C2 N1 N2 111.6(2) . . ?
N2 C3 C7 113.3(2) . . ?
N2 C3 C4 126.2(3) . . ?
C7 C3 C4 120.4(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(3) . . ?
S2 C2 S1 114.40(16) . . ?
N1 C2 S2 127.1(2) . . ?
N1 C2 S1 118.5(2) . . ?
N3 C11 C10 122.5(3) . . ?
N3 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C3 C4 H4 106.1 . . ?
C3 C4 C5 112.4(3) . . ?
C5 C4 H4 106.1 . . ?
C6 C4 C3 112.2(3) . . ?
C6 C4 H4 106.1 . . ?
C6 C4 C5 113.1(3) . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
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 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
Br1 Cu1 S2 C2 -176.66(9) . . . . ?
Br1 Cu1 N2 N1 122.4(9) . . . . ?
Br1 Cu1 N2 C3 -67.3(11) . . . . ?
Br1 Cu1 N3 C7 -177.88(16) . . . . ?
Br1 Cu1 N3 C11 3.7(2) . . . . ?
Cu1 S2 C2 S1 178.33(12) . . . . ?
Cu1 S2 C2 N1 -2.0(3) . . . . ?
Cu1 N2 N1 C2 -3.2(3) . . . . ?
Cu1 N2 C3 C7 15.1(3) . . . . ?
Cu1 N2 C3 C4 -161.7(2) . . . . ?
Cu1 N3 C7 C3 0.8(3) . . . . ?
Cu1 N3 C7 C8 -177.3(2) . . . . ?
Cu1 N3 C11 C10 176.5(2) . . . . ?
S2 Cu1 N2 N1 1.68(18) . . . . ?
S2 Cu1 N2 C3 172.0(2) . . . . ?
S2 Cu1 N3 C7 19.4(4) . . . . ?
S2 Cu1 N3 C11 -159.0(2) . . . . ?
N2 Cu1 S2 C2 0.06(11) . . . . ?
N2 Cu1 N3 C7 5.27(17) . . . . ?
N2 Cu1 N3 C11 -173.1(2) . . . . ?
N2 N1 C2 S2 3.4(3) . . . . ?
N2 N1 C2 S1 -176.95(17) . . . . ?
N2 C3 C4 C5 -73.6(4) . . . . ?
N2 C3 C4 C6 55.2(4) . . . . ?
N3 Cu1 S2 C2 -13.9(3) . . . . ?
N3 Cu1 N2 N1 177.9(2) . . . . ?
N3 Cu1 N2 C3 -11.74(19) . . . . ?
N3 C7 C3 N2 -10.2(3) . . . . ?
N3 C7 C3 C4 166.9(2) . . . . ?
N3 C7 C8 C9 0.6(4) . . . . ?
C7 N3 C11 C10 -1.8(4) . . . . ?
C7 C3 C4 C5 109.7(4) . . . . ?
C7 C3 C4 C6 -121.5(3) . . . . ?
N1 N2 C3 C7 -174.3(2) . . . . ?
N1 N2 C3 C4 8.8(4) . . . . ?
C3 N2 N1 C2 -173.2(2) . . . . ?
C3 C7 C8 C9 -177.4(3) . . . . ?
C10 C9 C8 C7 -1.8(5) . . . . ?
C11 N3 C7 C3 179.4(2) . . . . ?
C11 N3 C7 C8 1.2(4) . . . . ?
C11 C10 C9 C8 1.2(5) . . . . ?
C9 C10 C11 N3 0.6(4) . . . . ?
C8 C7 C3 N2 167.8(2) . . . . ?
C8 C7 C3 C4 -15.1(4) . . . . ?
C1 S1 C2 S2 -178.04(16) . . . . ?
C1 S1 C2 N1 2.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
