# Supplementary Information (SI) for Chemical Science.
# 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_1g
_database_code_depnum_ccdc_archive 'CCDC 2386982'
loop_
_audit_author_name
_audit_author_address
'Dong-Dong Zhou'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2024-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MAF-78
_chemical_formula_moiety         'C4 H2 Br2 N6 Zn, C3 H7 N O'
_chemical_formula_sum            'C7 H9 Br2 N7 O Zn'
_chemical_formula_weight         432.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHNFeAg
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      cubic
_space_group_IT_number           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           'I -4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   16.77164(5)
_cell_length_b                   16.77164(5)
_cell_length_c                   16.77164(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4717.66(4)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    27172
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.5200
_cell_measurement_theta_min      3.6930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
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    1.826
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0076
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33076
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.196
_diffrn_reflns_theta_min         3.727
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 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    -25.00  23.00   0.50    0.05    --   43.01 -19.00  90.00   96
  2  ω    -36.00  13.00   0.50    0.05    --   43.01 -19.00  30.00   98
  3  ω    -37.00  23.00   0.50    0.05    --   43.01 -19.00 -30.00  120
  4  ω    -33.00   2.00   0.50    0.05    --   43.01 -38.00-150.00   70
  5  ω     12.00  39.00   0.50    0.05    --   43.01 -38.00-150.00   54
  6  ω     60.00 105.00   0.50    0.05    --  113.75 -95.00 -90.00   90
  7  ω     79.00 104.00   0.50    0.05    --  113.75-131.00 -35.00   50
  8  ω     22.00  72.00   0.50    0.05    --   43.01-131.00 -35.00  100
  9  ω     85.00 112.00   0.50    0.05    --  113.75-125.00  30.00   54
 10  ω     42.00  78.00   0.50    0.05    --  113.75-125.00  30.00   72
 11  ω     47.00 110.00   0.50    0.05    --  113.75-125.00  90.00  126
 12  ω     83.00 122.00   0.50    0.05    --  113.75-139.00 149.00   78
 13  ω     40.00 105.00   0.50    0.05    --  113.75 -95.00  90.00  130
 14  ω     41.00  66.00   0.50    0.05    --   43.01-139.00 149.00   50
 15  ω     51.00 103.00   0.50    0.05    --  113.75 -95.00 150.00  104
 16  ω     43.00 111.00   0.50    0.05    --  113.75-125.00 -60.00  136
 17  ω     42.00  87.00   0.50    0.05    --  113.75-125.00 -90.00   90
 18  ω     80.00 105.00   0.50    0.05    --  113.75 -95.00-150.00   50
 19  ω     80.00 105.00   0.50    0.05    --  113.75 -95.00-180.00   50
 20  ω     51.00  77.00   0.50    0.05    --  113.75 -95.00-150.00   52
 21  ω     78.00 103.00   0.50    0.05    --  113.75 -95.00 -60.00   50
 22  ω     77.00 105.00   0.50    0.05    --  113.75 -95.00   0.00   56
 23  ω     41.00 105.00   0.50    0.05    --  113.75 -95.00 120.00  128
 24  ω     43.00  68.00   0.50    0.05    --  113.75 -61.00   0.00   50
 25  ω     48.00  73.00   0.50    0.05    --  113.75 -77.00   0.00   50
 26  ω     77.00 102.00   0.50    0.05    --  113.75 -77.00   0.00   50
 27  ω     41.00  81.00   0.50    0.05    --  113.75 -77.00 -60.00   80
 28  ω     41.00  66.00   0.50    0.05    --  113.75 -61.00 -30.00   50
 29  ω     43.00  95.00   0.50    0.05    --  113.75 -77.00 -90.00  104
 30  ω     41.00  67.00   0.50    0.05    --  113.75 -61.00-180.00   52
 31  ω     90.00 168.00   0.50    0.05    --  113.75  30.00 -90.00  156
 32  ω    135.00 175.00   0.50    0.05    --  113.75  61.00-180.00   80
 33  ω     91.00 123.00   0.50    0.05    --  113.75  61.00-180.00   64
 34  ω    117.00 160.00   0.50    0.05    --  113.75  45.00  60.00   86
 35  ω     92.00 175.00   0.50    0.05    --  113.75  61.00  90.00  166
 36  ω     92.00 132.00   0.50    0.05    --  113.75  45.00 150.00   80
 37  ω     85.00 163.00   0.50    0.05    --  113.75  77.00 150.00  156
 38  ω     96.00 165.00   0.50    0.05    --  113.75  61.00 120.00  138
 39  ω    134.00 172.00   0.50    0.05    --  113.75  30.00   0.00   76
 40  ω     93.00 118.00   0.50    0.05    --  113.75  30.00   0.00   50
 41  ω    110.00 136.00   0.50    0.05    --  113.75  45.00 -60.00   52
 42  ω    101.00 127.00   0.50    0.05    --  113.75  30.00-120.00   52
 43  ω     77.00 155.00   0.50    0.05    --  113.75 125.00   0.00  156
 44  ω    114.00 140.00   0.50    0.05    --  113.75 131.00  35.00   52
 45  ω     68.00  98.00   0.50    0.05    --   43.01 139.00-150.00   60
 46  ω     96.00 121.00   0.50    0.05    --  113.75 139.00-150.00   50
 47  ω      9.00  34.00   0.50    0.05    --  -43.01  38.00 120.00   50
 48  ω    -45.00   4.00   0.50    0.05    --  -43.01  38.00 120.00   98
 49  ω    -95.00 -67.00   0.50    0.05    --  -43.01 139.00-150.00   56
 50  ω    -91.00 -55.00   0.50    0.05    --  -43.01 131.00  35.00   72
 51  ω   -107.00 -73.00   0.50    0.05    --  -97.00 106.00 128.57   68
 52  ω   -127.00-102.00   0.50    0.05    --  -97.00 147.00 150.99   50
 53  ω    -95.00 -69.00   0.50    0.05    --  -97.00 131.00  35.00   52
 54  ω    -52.00 -24.00   0.50    0.05    --  -97.00 106.00 128.57   56
 55  ω   -108.00 -75.00   0.50    0.05    --  -97.00 110.00 -81.66   66
 56  ω    -55.00 -30.00   0.50    0.05    --  -97.00 139.00-150.00   50
 57  ω   -122.00 -87.00   0.50    0.05    --  -97.00 139.00-150.00   70
 58  ω   -116.00 -20.00   0.50    0.05    --  -43.01 -57.00 -30.00  192
 59  ω   -134.00-105.00   0.50    0.05    --  -97.00-131.00 -35.00   58
 60  ω   -159.00-101.00   0.50    0.05    --  -97.00 -61.00  30.00  116
 61  ω   -146.00-121.00   0.50    0.05    --  -97.00-139.00 149.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0026111000
_diffrn_orient_matrix_UB_12      0.0918127000
_diffrn_orient_matrix_UB_13      0.0013282000
_diffrn_orient_matrix_UB_21      -0.0570904000
_diffrn_orient_matrix_UB_22      -0.0005551000
_diffrn_orient_matrix_UB_23      -0.0719951000
_diffrn_orient_matrix_UB_31      -0.0719032000
_diffrn_orient_matrix_UB_32      -0.0028969000
_diffrn_orient_matrix_UB_33      0.0570325000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                841
_reflns_number_total             843
_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 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_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         1.645
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 
;
 Flack x determined using 374 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         843
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.083
_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)+(0.2500P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2615
_refine_ls_wR_factor_ref         0.2616
_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. Restrained distances
 N4-C6 = N4-C5
 1.46 with sigma of 0.02
 C3-O3
 1.22 with sigma of 0.02
 C3-N4
 1.36 with sigma of 0.02
 C3-C6 = C3-C5
 2.45 with sigma of 0.04
 N2-N1 = C2-C1
 2.2 with sigma of 0.01
 N4-O3
 2.23 with sigma of 0.04
3. Restrained planarity
 C3, O3, N4, C5, C6
 with sigma of 0.1
 C2, N1, C1, N2, Br1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C3 \\sim O3 \\sim N4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C1) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) = Uanis(N2)
Uanis(C6) = Uanis(C5)
5. Rigid body (RIGU) restrains
 C3, O3, N4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Br1(0.5) C1(0.5) N2(0.5) C3(0.25) H3(0.25) O3(0.25) N4(0.25)
 C5(0.25) H5A(0.25) H5B(0.25) H5C(0.25) C6(0.25) H6A(0.25) H6B(0.25) H6C(0.25)
7.a Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 1.000000 -0.250000 0.0311(10) Uani 1 4 d S T P . .
Br1 Br 0.6651(2) 1.1505(2) -0.2778(2) 0.0900(18) Uani 0.5 1 d . . P A -1
N1 N 0.5389(5) 1.0872(5) -0.1799(4) 0.0332(17) Uani 1 1 d D . . . .
C1 C 0.5958(16) 1.146(2) -0.1993(16) 0.060(4) Uani 0.5 1 d D U P A -1
C2 C 0.5070(8) 1.1101(5) -0.1101(5) 0.032(2) Uani 1 2 d DS T P A .
H2 H 0.467706 1.081257 -0.081259 0.039 Uiso 1 2 calc R U P . .
N2 N 0.5934(16) 1.1978(12) -0.1354(16) 0.060(4) Uani 0.5 1 d D . P A -1
C3 C 0.673(2) 0.969(4) -0.009(3) 0.102(18) Uani 0.25 1 d D U P B -1
H3 H 0.676035 0.926552 0.028155 0.122 Uiso 0.25 1 calc R U P B -1
O3 O 0.6139(13) 1.012(4) -0.003(4) 0.050(11) Uani 0.25 1 d D U P B -1
N4 N 0.733(2) 0.975(2) -0.061(2) 0.071(10) Uani 0.25 1 d D U P B -1
C5 C 0.794(4) 0.912(3) -0.058(4) 0.087(14) Uani 0.25 1 d D U P B -1
H5A H 0.834644 0.922470 -0.098850 0.130 Uiso 0.25 1 calc R U P B -1
H5B H 0.818873 0.910854 -0.005463 0.130 Uiso 0.25 1 calc R U P B -1
H5C H 0.768925 0.860081 -0.068961 0.130 Uiso 0.25 1 calc R U P B -1
C6 C 0.759(5) 1.030(3) -0.120(4) 0.087(14) Uani 0.25 1 d D U P B -1
H6A H 0.807674 1.010559 -0.145474 0.130 Uiso 0.25 1 calc R U P B -1
H6B H 0.716988 1.035838 -0.161020 0.130 Uiso 0.25 1 calc R U P B -1
H6C H 0.768904 1.082156 -0.095720 0.130 Uiso 0.25 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.986(9) 40_654 ?
Zn1 N1 1.986(9) 2_675 ?
Zn1 N1 1.986(9) 39_464 ?
Zn1 N1 1.986(9) . ?
Br1 C1 1.759(16) . ?
N1 C1 1.41(3) . ?
N1 C2 1.343(10) . ?
C1 N2 1.38(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 O3 1.23(3) . ?
C3 N4 1.33(3) . ?
N4 C5 1.47(3) . ?
N4 C6 1.43(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
N1 Zn1 N1 110.5(2) 40_654 2_675 ?
N1 Zn1 N1 107.5(4) 40_654 39_464 ?
N1 Zn1 N1 107.5(4) 2_675 . ?
N1 Zn1 N1 110.5(2) 40_654 . ?
N1 Zn1 N1 110.5(2) 2_675 39_464 ?
N1 Zn1 N1 110.5(2) 39_464 . ?
C1 N1 Zn1 126.9(13) . . ?
C2 N1 Zn1 126.6(7) . . ?
C2 N1 C1 105.7(14) . . ?
N1 C1 Br1 131(3) . . ?
N2 C1 Br1 125(3) . . ?
N2 C1 N1 104.0(15) . . ?
N1 C2 N1 109.9(11) 20_566 . ?
N1 C2 H2 125.1 20_566 . ?
N1 C2 H2 125.1 . . ?
O3 C3 H3 116.0 . . ?
O3 C3 N4 128(4) . . ?
N4 C3 H3 116.0 . . ?
C3 N4 C5 117(3) . . ?
C3 N4 C6 137(4) . . ?
C6 N4 C5 106(4) . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 Br1 -16(3) . . . . ?
Zn1 N1 C1 N2 172.0(19) . . . . ?
Zn1 N1 C2 N1 -168.1(5) . . . 20_566 ?
C1 N1 C2 N1 2.0(18) . . . 20_566 ?
C2 N1 C1 Br1 174(2) . . . . ?
C2 N1 C1 N2 2(3) . . . . ?
O3 C3 N4 C5 -176(4) . . . . ?
O3 C3 N4 C6 7(6) . . . . ?

# end Validation Reply Form
_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 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.805
# start Validation Reply Form
_vrf_PLAT090_1g                  
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.85 Note
RESPONSE: Because of the cubic symmetry and highly disorder guest, and limited amount of collected data.
;
####################################################################### 
# 
# 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_1bz
_database_code_depnum_ccdc_archive 'CCDC 2386983'
loop_
_audit_author_name
_audit_author_address
'Dong-Dong Zhou'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2024-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H2 Br2 N6 Zn, C6 H6, 0.16[C6H6]'
_chemical_formula_sum            'C10.96 H8.96 Br2 N6 Zn'
_chemical_formula_weight         449.91
_chemical_absolute_configuration ?
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      cubic
_space_group_IT_number           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           'I -4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   16.77190(10)
_cell_length_b                   16.77190(10)
_cell_length_c                   16.77190(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4717.88(8)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    25278
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0310
_cell_measurement_theta_min      3.6790
_shelx_estimated_absorpt_T_max   0.687
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    8.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2601
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.750
_diffrn_reflns_theta_min         3.727
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_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     41.00 122.00   0.50    0.05    --   43.01-179.00 -30.00  162
  2  ω     36.00  62.00   0.50    0.05    --   43.01 -95.00 -60.00   52
  3  ω      5.00  38.00   0.50    0.05    --   43.01 -38.00   0.00   66
  4  ω    -31.00  -6.00   0.50    0.05    --   43.01 -38.00   0.00   50
  5  ω    -27.00   7.00   0.50    0.05    --   43.01 -95.00 -60.00   68
  6  ω    -14.00  23.00   0.50    0.05    --   43.01 -19.00-150.00   74
  7  ω     56.00 103.00   0.50    0.05    --  113.75-125.00-180.00   94
  8  ω     61.00  99.00   0.50    0.05    --  113.75 -95.00-150.00   76
  9  ω     64.00  97.00   0.50    0.05    --  113.75 -95.00 -60.00   66
 10  ω     62.00 104.00   0.50    0.05    --  113.75 -95.00 150.00   84
 11  ω     53.00 105.00   0.50    0.05    --  113.75 -95.00  60.00  104
 12  ω     77.00 102.00   0.50    0.05    --  113.75 -77.00 -60.00   50
 13  ω     42.00 101.00   0.50    0.05    --  113.75 -77.00  30.00  118
 14  ω     41.00  67.00   0.50    0.05    --  113.75 -61.00 -30.00   52
 15  ω     42.00  68.00   0.50    0.05    --  113.75 -77.00 -60.00   52
 16  ω     59.00  85.00   0.50    0.05    --  113.75 -77.00-150.00   52
 17  ω     43.00  68.00   0.50    0.05    --  113.75 -61.00-180.00   50
 18  ω     98.00 170.00   0.50    0.05    --  113.75  45.00 -90.00  144
 19  ω    115.00 173.00   0.50    0.05    --  113.75  30.00  30.00  116
 20  ω     95.00 165.00   0.50    0.05    --  113.75  45.00 150.00  140
 21  ω     83.00 171.00   0.50    0.05    --  113.75  95.00  49.00  176
 22  ω     97.00 122.00   0.50    0.05    --   43.01 179.00  30.00   50
 23  ω     42.00  72.00   0.50    0.05    --   43.01 179.00  30.00   60
 24  ω     12.00  37.00   0.50    0.05    --  -43.01  19.00   0.00   50
 25  ω    -22.00   7.00   0.50    0.05    --  -43.01  19.00   0.00   58
 26  ω    -29.00  37.00   0.50    0.05    --  -43.01  19.00-150.00  132
 27  ω   -124.00 -78.00   0.50    0.05    --  -97.00 -45.00-180.00   92
 28  ω   -173.00 -85.00   0.50    0.05    --  -97.00 -45.00-150.00  176
 29  ω   -147.00 -95.00   0.50    0.05    --  -97.00 -95.00 -60.00  104
 30  ω   -106.00 -75.00   0.50    0.05    --  -97.00 -61.00 150.00   62
 31  ω   -150.00-118.00   0.50    0.05    --  -97.00 -61.00 150.00   64
 32  ω    -73.00 -23.00   0.50    0.05    --  -97.00  61.00  60.00  100
 33  ω    -52.00 -25.00   0.50    0.05    --  -97.00  45.00   0.00   54
 34  ω    -53.00 -28.00   0.50    0.05    --  -97.00  61.00 -30.00   50
 35  ω    -72.00 -24.00   0.50    0.05    --  -97.00  61.00 -90.00   96
 36  ω    -54.00 -29.00   0.50    0.05    --  -97.00  45.00-150.00   50
 37  ω    -52.00 -21.00   0.50    0.05    --  -97.00  45.00-180.00   62
 38  ω    -54.00 -21.00   0.50    0.05    --  -97.00  45.00 -30.00   66
 39  ω    -54.00 -21.00   0.50    0.05    --  -97.00  45.00 150.00   66
 40  ω    -96.00 -71.00   0.50    0.05    --  -97.00  95.00  49.00   50
 41  ω   -112.00 -76.00   0.50    0.05    --  -97.00 125.00   0.00   72
 42  ω   -112.00 -85.00   0.50    0.05    --  -97.00 125.00  60.00   54
 43  ω    -80.00 -29.00   0.50    0.05    --  -97.00 125.00  60.00  102
 44  ω    -62.00 -27.00   0.50    0.05    --  -97.00 125.00   0.00   70
 45  ω    -65.00  21.00   0.50    0.05    --  -43.01  95.00  49.00  172
 46  ω    -58.00 -25.00   0.50    0.05    --  -97.00 111.00 -48.20   66
 47  ω   -108.00 -77.00   0.50    0.05    --  -97.00 111.00 -48.20   62
 48  ω   -126.00 -79.00   0.50    0.05    --  -97.00 144.00-148.51   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0330447000
_diffrn_orient_matrix_UB_12      -0.0851694000
_diffrn_orient_matrix_UB_13      -0.0093884000
_diffrn_orient_matrix_UB_21      -0.0056932000
_diffrn_orient_matrix_UB_22      0.0078162000
_diffrn_orient_matrix_UB_23      -0.0913843000
_diffrn_orient_matrix_UB_31      0.0854841000
_diffrn_orient_matrix_UB_32      0.0334541000
_diffrn_orient_matrix_UB_33      -0.0024592000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                969
_reflns_number_total             969
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(10)
_refine_ls_extinction_coef       0.00029(8)
_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   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         969
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.079
_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)+(0.0741P)²+32.9356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1300
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(10)
 0.03(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 Br1-N2 \\sim Br1-N1
 with sigma of 0.02
4. Restrained planarity
 Br1, C1, N2, C2, N1
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C8) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C1) = Uanis(N2) = Uanis(N1) = Uanis(C2)
Uanis(C8) = Uanis(C4) = Uanis(C5) = Uanis(C3) = Uanis(C6) = Uanis(C7)
6. Rigid body (RIGU) restrains
 N1, Zn1, C2, C1, Br1, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
7. Others
 Fixed Sof: Br1(0.5) C1(0.5) N2(0.5) C6(0.25) H6(0.25) C5(0.25) H5(0.25)
 C4(0.25) H4(0.25) C3(0.25) H3(0.25) C8(0.25) H8(0.25) C7(0.25) H7(0.25)
8.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C5(H5), C4(H4), C3(H3), C8(H8), C7(H7)
8.b Fitted hexagon refined as free rotating group:
 C6(C5,C4,C3,C8,C7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.000000 0.250000 0.0181(5) Uani 1 4 d S T P . .
Br1 Br 0.35674(12) 0.17514(11) 0.23149(11) 0.0520(7) Uani 0.5 1 d D . P A -1
N1 N 0.4147(3) 0.0398(3) 0.3216(3) 0.0207(8) Uani 1 1 d D . . . .
C2 C 0.3882(3) 0.0059(6) 0.3882(3) 0.0207(8) Uani 1 2 d S T P . .
H2 H 0.413681 -0.036977 0.413681 0.025 Uiso 1 2 calc R U P . .
C1 C 0.3544(7) 0.1001(8) 0.3156(7) 0.0207(8) Uani 0.5 1 d . . P A -1
N2 N 0.2983(7) 0.0980(7) 0.3679(6) 0.0207(8) Uani 0.5 1 d D . P A -1
C6 C 0.414(3) 0.239(4) 0.446(3) 0.131(13) Uani 0.25 1 d G U P B -1
H6 H 0.360829 0.251045 0.433086 0.157 Uiso 0.25 1 calc R U P B -1
C5 C 0.473(3) 0.247(3) 0.388(2) 0.131(13) Uani 0.25 1 d G U P B -1
H5 H 0.459440 0.264334 0.336139 0.157 Uiso 0.25 1 calc R U P B -1
C4 C 0.552(3) 0.230(5) 0.406(3) 0.131(13) Uani 0.25 1 d G U P B -1
H4 H 0.591730 0.235458 0.367205 0.157 Uiso 0.25 1 calc R U P B -1
C3 C 0.572(3) 0.205(4) 0.483(3) 0.131(13) Uani 0.25 1 d G U P B -1
H3 H 0.625409 0.193294 0.495218 0.157 Uiso 0.25 1 calc R U P B -1
C8 C 0.513(4) 0.197(2) 0.541(3) 0.131(13) Uani 0.25 1 d G U P B -1
H8 H 0.526798 0.180005 0.592166 0.157 Uiso 0.25 1 calc R U P B -1
C7 C 0.434(3) 0.214(5) 0.522(3) 0.131(13) Uani 0.25 1 d G U P B -1
H7 H 0.394508 0.208880 0.561101 0.157 Uiso 0.25 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.984(5) . ?
Zn1 N1 1.984(5) 40_545 ?
Zn1 N1 1.984(5) 2_655 ?
Zn1 N1 1.984(5) 39 ?
Br1 C1 1.891(13) . ?
N1 C2 1.329(7) . ?
N1 C1 1.433(14) . ?
C2 H2 0.9400 . ?
C1 N2 1.288(16) . ?
C6 H6 0.9400 . ?
C6 C5 1.3900 . ?
C6 C7 1.3900 . ?
C5 H5 0.9400 . ?
C5 C4 1.3900 . ?
C4 H4 0.9400 . ?
C4 C3 1.3900 . ?
C3 H3 0.9400 . ?
C3 C8 1.3900 . ?
C8 H8 0.9400 . ?
C8 C7 1.3900 . ?
C7 H7 0.9400 . ?

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
N1 Zn1 N1 111.48(15) . 40_545 ?
N1 Zn1 N1 111.49(15) 40_545 2_655 ?
N1 Zn1 N1 111.49(15) . 39 ?
N1 Zn1 N1 105.5(3) 40_545 39 ?
N1 Zn1 N1 111.49(15) 2_655 39 ?
N1 Zn1 N1 105.5(3) . 2_655 ?
C2 N1 Zn1 127.3(5) . . ?
C2 N1 C1 97.2(7) . . ?
C1 N1 Zn1 134.7(6) . . ?
N1 C2 N1 112.3(8) 21 . ?
N1 C2 H2 123.9 . . ?
N1 C2 H2 123.9 21 . ?
N1 C1 Br1 120.6(8) . . ?
N2 C1 Br1 122.8(12) . . ?
N2 C1 N1 116.6(13) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C8 120.0 . . ?
C8 C3 H3 120.0 . . ?
C3 C8 H8 120.0 . . ?
C3 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?

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 N1 C2 N1 -168.9(3) . . . 21 ?
Zn1 N1 C1 Br1 -11.7(12) . . . . ?
Zn1 N1 C1 N2 165.7(8) . . . . ?
C2 N1 C1 Br1 178.5(7) . . . . ?
C2 N1 C1 N2 -4.1(13) . . . . ?
C1 N1 C2 N1 2.0(10) . . . 21 ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C4 C3 C8 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C3 C8 C7 C6 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 149.5 41.2 '0.96 C6H6'
2 0.500 0.500 0.500 149.5 41.2 '0.96 C6H6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.104
_oxdiff_exptl_absorpt_empirical_full_min 0.645
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(10)
2 0.03(10)

