# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_20210203-cubr2-chn
_database_code_depnum_ccdc_archive 'CCDC 2389300'
loop_
_audit_author_name
_audit_author_address
'Chuanyao Yang'
;Chongqing University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3.5 H5 Br Cu0.5 N'
_chemical_formula_sum            'C3.50 H5 Br Cu0.50 N'
_chemical_formula_weight         172.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cu'
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'

_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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   6.7527(5)
_cell_length_b                   8.6037(9)
_cell_length_c                   9.2040(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.410(9)
_cell_angle_gamma                90
_cell_volume                     528.99(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    678
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9190
_cell_measurement_theta_min      4.0410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2108
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.354
_diffrn_reflns_theta_min         3.509
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  23.00   1.00  144.10    --   18.74  88.00-147.00   37
  2  ω    -30.00   8.00   1.00  144.10    --   18.74 -57.00-150.00   38
  3  ω    -95.00 -36.00   1.00  144.10    --  -18.97 178.00-150.00   59
  4  ω    -29.00  48.00   1.00  144.10    --  -18.97  57.00 120.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0458229000
_diffrn_orient_matrix_UB_12      -0.0670288000
_diffrn_orient_matrix_UB_13      -0.0350512000
_diffrn_orient_matrix_UB_21      0.0105319000
_diffrn_orient_matrix_UB_22      0.0319552000
_diffrn_orient_matrix_UB_23      -0.0695039000
_diffrn_orient_matrix_UB_31      0.0951934000
_diffrn_orient_matrix_UB_32      -0.0357983000
_diffrn_orient_matrix_UB_33      0.0036056000
_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                838
_reflns_number_total             1157
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.828
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.041
_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)+(0.0897P)²+0.8021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1510
_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. Others
 Fixed Sof: H1a(0.5) H1b(0.5) H1c(0.5) H7a(0.5) H7b(0.5) H7c(0.5) H5a(0.5)
 H5b(0.5) H5c(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
3.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C7(H7a,H7b,H7c), C5(H5a,H5b,H5c)
;
_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 0.05387(11) 0.52666(9) 0.27869(8) 0.0421(3) Uani 1 1 d . . . . .
Cu1 Cu 0.05413(13) 0.250000 0.28144(11) 0.0249(3) Uani 1 2 d S T P . .
N2 N 0.3496(9) 0.250000 0.2807(7) 0.0226(16) Uani 1 2 d S T P . .
N1 N 0.7540(11) 0.250000 0.2766(8) 0.0284(17) Uani 1 2 d S T P . .
C4 C 0.6313(12) 0.250000 0.1497(9) 0.027(2) Uani 1 2 d S T P . .
C6 C 0.4235(13) 0.250000 0.1526(10) 0.031(2) Uani 1 2 d S T P . .
C2 C 0.4793(11) 0.250000 0.4088(9) 0.027(2) Uani 1 2 d S T P . .
C3 C 0.6828(12) 0.250000 0.4041(9) 0.0243(19) Uani 1 2 d S T P . .
H3 H 0.771658 0.250000 0.491458 0.029 Uiso 1 2 calc R U P . .
C1 C 0.3960(15) 0.250000 0.5488(11) 0.048(3) Uani 1 2 d S T P . .
H1A H 0.274199 0.190746 0.537319 0.071 Uiso 0.5 1 calc R U P A -1
H1B H 0.368545 0.354905 0.575270 0.071 Uiso 0.5 1 calc R U P A -1
H1C H 0.491004 0.204349 0.624530 0.071 Uiso 0.5 1 calc R U P A -1
C7 C 0.2792(14) 0.250000 0.0131(10) 0.050(3) Uani 1 2 d S T P . .
H7A H 0.235566 0.145596 -0.010326 0.075 Uiso 0.5 1 calc R U P B -1
H7B H 0.343590 0.291026 -0.064939 0.075 Uiso 0.5 1 calc R U P B -1
H7C H 0.165641 0.313378 0.025026 0.075 Uiso 0.5 1 calc R U P B -1
C5 C 0.7176(14) 0.250000 0.0099(11) 0.052(3) Uani 1 2 d S T P . .
H5A H 0.847472 0.297667 0.025731 0.078 Uiso 0.5 1 calc R U P C -1
H5B H 0.631407 0.307382 -0.063310 0.078 Uiso 0.5 1 calc R U P C -1
H5C H 0.729449 0.144951 -0.022907 0.078 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.3804(8) . ?
Cu1 N2 1.996(7) . ?
Cu1 N1 2.021(7) 1_455 ?
N2 C6 1.345(11) . ?
N2 C2 1.362(10) . ?
N1 C4 1.329(10) . ?
N1 C3 1.332(11) . ?
C4 C6 1.408(11) . ?
C4 C5 1.488(12) . ?
C6 C7 1.494(13) . ?
C2 C3 1.381(11) . ?
C2 C1 1.479(13) . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Cu1 Br1 178.79(6) 4_565 . ?
N2 Cu1 Br1 89.95(3) . . ?
N2 Cu1 Br1 89.95(3) . 4_565 ?
N2 Cu1 N1 178.6(3) . 1_455 ?
N1 Cu1 Br1 90.03(3) 1_455 4_565 ?
N1 Cu1 Br1 90.03(3) 1_455 . ?
C6 N2 Cu1 120.1(5) . . ?
C6 N2 C2 119.0(7) . . ?
C2 N2 Cu1 120.9(5) . . ?
C4 N1 Cu1 120.9(6) . 1_655 ?
C4 N1 C3 121.0(7) . . ?
C3 N1 Cu1 118.1(5) . 1_655 ?
N1 C4 C6 118.6(8) . . ?
N1 C4 C5 119.2(7) . . ?
C6 C4 C5 122.3(7) . . ?
N2 C6 C4 121.0(7) . . ?
N2 C6 C7 118.3(8) . . ?
C4 C6 C7 120.7(8) . . ?
N2 C2 C3 119.3(8) . . ?
N2 C2 C1 118.4(7) . . ?
C3 C2 C1 122.3(8) . . ?
N1 C3 C2 121.1(7) . . ?
N1 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 C6 C4 180.000(1) . . . . ?
Cu1 N2 C6 C7 0.000(1) . . . . ?
Cu1 N2 C2 C3 180.000(1) . . . . ?
Cu1 N2 C2 C1 0.000(2) . . . . ?
Cu1 N1 C4 C6 180.000(1) 1_655 . . . ?
Cu1 N1 C4 C5 0.000(1) 1_655 . . . ?
Cu1 N1 C3 C2 180.000(1) 1_655 . . . ?
N2 C2 C3 N1 0.000(2) . . . . ?
N1 C4 C6 N2 0.000(1) . . . . ?
N1 C4 C6 C7 180.000(1) . . . . ?
C4 N1 C3 C2 0.000(2) . . . . ?
C6 N2 C2 C3 0.000(2) . . . . ?
C6 N2 C2 C1 180.000(2) . . . . ?
C2 N2 C6 C4 0.000(1) . . . . ?
C2 N2 C6 C7 180.000(1) . . . . ?
C3 N1 C4 C6 0.000(1) . . . . ?
C3 N1 C4 C5 180.000(1) . . . . ?
C1 C2 C3 N1 180.000(2) . . . . ?
C5 C4 C6 N2 180.000(1) . . . . ?
C5 C4 C6 C7 0.000(1) . . . . ?


_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 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.753
####################################################################### 
# 
# 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_20210924-znbr2-2ch3
_database_code_depnum_ccdc_archive 'CCDC 2389301'
loop_
_audit_author_name
_audit_author_address
'Chuanyao Yang'
;Chongqing University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 Br N2 Zn0.5'
_chemical_formula_sum            'C6 H8 Br N2 Zn0.50'
_chemical_formula_weight         220.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn Br C H'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.0944(3)
_cell_length_b                   12.2277(4)
_cell_length_c                   18.1167(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.812(4)
_cell_angle_gamma                90
_cell_volume                     1569.70(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2437
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.1510
_cell_measurement_theta_min      3.9180
_shelx_estimated_absorpt_T_max   0.240
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    6.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.959
_diffrn_reflns_theta_min         3.332
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  87.00   1.00    2.17    --   18.58  57.00 -90.00   90
  2  ω     43.00  70.00   1.00    2.17    --   18.58 178.00-180.00   27
  3  ω     63.00  94.00   1.00    2.17    --   18.58 178.00-120.00   31
  4  ω    -73.00 -41.00   1.00    2.17    --  -18.78-178.00 -90.00   32
  5  ω    -35.00  -9.00   1.00    2.17    --  -18.78  38.00 -90.00   26
  6  ω     -3.00  52.00   1.00    2.17    --  -18.78  38.00 -90.00   55
  7  ω    -91.00  33.00   1.00    2.17    --  -18.78   0.00 -90.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0587556000
_diffrn_orient_matrix_UB_12      -0.0277407000
_diffrn_orient_matrix_UB_13      0.0244300000
_diffrn_orient_matrix_UB_21      -0.0193322000
_diffrn_orient_matrix_UB_22      -0.0406382000
_diffrn_orient_matrix_UB_23      -0.0272436000
_diffrn_orient_matrix_UB_31      0.0787447000
_diffrn_orient_matrix_UB_32      -0.0307444000
_diffrn_orient_matrix_UB_33      0.0139986000
_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                1461
_reflns_number_total             1869
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.031
_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)+(0.0732P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1367
_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:
 C1(H1), C2(H2)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_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 0.25741(7) 0.70579(4) 0.68757(3) 0.0316(2) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.60447(6) 0.750000 0.0193(2) Uani 1 2 d S T P . .
N2 N 0.6215(5) 0.5161(3) 0.6669(2) 0.0189(8) Uani 1 1 d . . . . .
N1 N 0.7786(6) 0.4421(3) 0.5391(2) 0.0269(9) Uani 1 1 d . . . . .
C1 C 0.7937(6) 0.5506(4) 0.6480(3) 0.0235(10) Uani 1 1 d . . . . .
H1 H 0.863189 0.600405 0.679006 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5309(6) 0.4421(4) 0.6239(3) 0.0210(10) Uani 1 1 d . . . . .
C3 C 0.6118(7) 0.4053(4) 0.5588(3) 0.0222(10) Uani 1 1 d . . . . .
C2 C 0.8685(7) 0.5139(4) 0.5839(3) 0.0280(11) Uani 1 1 d . . . . .
H2 H 0.988325 0.540471 0.571064 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5161(8) 0.3210(4) 0.5103(3) 0.0312(12) Uani 1 1 d . . . . .
H6A H 0.578660 0.316981 0.463341 0.047 Uiso 1 1 calc R U . . .
H6B H 0.383452 0.341203 0.500900 0.047 Uiso 1 1 calc R U . . .
H6C H 0.523611 0.249670 0.534916 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3440(7) 0.4011(4) 0.6465(3) 0.0287(11) Uani 1 1 d . . . . .
H5A H 0.334489 0.411259 0.699884 0.043 Uiso 1 1 calc R U . . .
H5B H 0.332119 0.323147 0.634528 0.043 Uiso 1 1 calc R U . . .
H5C H 0.242850 0.441877 0.620077 0.043 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 Zn1 2.3633(6) . ?
Zn1 N2 2.075(4) 2_656 ?
Zn1 N2 2.075(4) . ?
N2 C1 1.353(6) . ?
N2 C4 1.338(6) . ?
N1 C3 1.331(6) . ?
N1 C2 1.336(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(7) . ?
C4 C3 1.410(7) . ?
C4 C5 1.494(7) . ?
C3 C6 1.495(6) . ?
C2 H2 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Zn1 Br1 116.77(4) . 2_656 ?
N2 Zn1 Br1 107.55(10) 2_656 . ?
N2 Zn1 Br1 104.15(10) 2_656 2_656 ?
N2 Zn1 Br1 107.55(10) . 2_656 ?
N2 Zn1 Br1 104.15(10) . . ?
N2 Zn1 N2 117.2(2) 2_656 . ?
C1 N2 Zn1 115.7(3) . . ?
C4 N2 Zn1 124.7(3) . . ?
C4 N2 C1 118.5(4) . . ?
C3 N1 C2 117.5(4) . . ?
N2 C1 H1 119.9 . . ?
N2 C1 C2 120.2(4) . . ?
C2 C1 H1 119.9 . . ?
N2 C4 C3 119.9(4) . . ?
N2 C4 C5 118.3(4) . . ?
C3 C4 C5 121.7(4) . . ?
N1 C3 C4 121.4(4) . . ?
N1 C3 C6 117.3(5) . . ?
C4 C3 C6 121.3(4) . . ?
N1 C2 C1 122.4(5) . . ?
N1 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 C1 C2 -166.0(3) . . . . ?
Zn1 N2 C4 C3 165.4(3) . . . . ?
Zn1 N2 C4 C5 -14.2(6) . . . . ?
N2 C1 C2 N1 -1.4(7) . . . . ?
N2 C4 C3 N1 0.5(7) . . . . ?
N2 C4 C3 C6 178.8(4) . . . . ?
C1 N2 C4 C3 -2.6(6) . . . . ?
C1 N2 C4 C5 177.7(4) . . . . ?
C4 N2 C1 C2 3.1(7) . . . . ?
C3 N1 C2 C1 -0.7(7) . . . . ?
C2 N1 C3 C4 1.2(7) . . . . ?
C2 N1 C3 C6 -177.2(4) . . . . ?
C5 C4 C3 N1 -179.9(4) . . . . ?
C5 C4 C3 C6 -1.6(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 2.027
_oxdiff_exptl_absorpt_empirical_full_min 0.538
