# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_wmq_4brcd_auto
_database_code_depnum_ccdc_archive 'CCDC 2514769'
loop_
_audit_author_name
_audit_author_address
'Yaoguo Shen'
;Minjiang University
China
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2025-07-18
_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         'Cd Cl3, C9 H7 Br N, H2 O'
_chemical_formula_sum            'C9 H9 Br Cd Cl3 N O'
_chemical_formula_weight         445.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Br Cd Cl'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.8674(4)
_cell_length_b                   22.0685(12)
_cell_length_c                   7.5146(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.071(5)
_cell_angle_gamma                90
_cell_volume                     1291.77(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6310
_cell_measurement_theta_min      1.8370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9944
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.136
_diffrn_reflns_theta_min         1.846
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  80.00   0.50    1.69    --    9.30  60.00-154.00  130
  2  ω    -26.00   0.00   0.50    1.69    --    9.30 -60.00  66.00   52
  3  ω     -2.00  23.00   0.50    1.69    --   -9.60  60.00-154.00   50
  4  ω    -97.00  17.00   0.50    1.69    --   -9.60 -60.00  66.00  228
  5  ω    -22.00  97.00   0.50    1.69    --    9.30  38.00 -30.00  238
  6  ω    -19.00  18.00   0.50    1.69    --   -9.60 -82.00   0.00   74
  7  ω    -99.00 -48.00   0.50    1.69    --   -9.60 -82.00   0.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Pro II AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0758479000
_diffrn_orient_matrix_UB_12      -0.0164820000
_diffrn_orient_matrix_UB_13      -0.0084397000
_diffrn_orient_matrix_UB_21      0.0440448000
_diffrn_orient_matrix_UB_22      0.0159063000
_diffrn_orient_matrix_UB_23      0.0745925000
_diffrn_orient_matrix_UB_31      -0.0243928000
_diffrn_orient_matrix_UB_32      -0.0225211000
_diffrn_orient_matrix_UB_33      0.0588637000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2142
_reflns_number_total             2665
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (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         0.765
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.066
_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)+(0.0493P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1A-Cl1_$1
 2.437 with sigma of 0.02
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.45584(5) 0.50541(2) 0.24478(4) 0.02692(15) Uani 1 1 d . . . . .
Cl1 Cl 0.14274(17) 0.53564(6) 0.23144(19) 0.0443(4) Uani 1 1 d . . . . .
Cl2 Cl 0.56644(17) 0.57737(5) 0.51167(15) 0.0303(3) Uani 1 1 d . . . . .
Cl3 Cl 0.56004(19) 0.57619(6) 0.00863(15) 0.0354(3) Uani 1 1 d . . . . .
Br1 Br 1.20225(7) 0.18916(2) 0.10022(7) 0.03771(18) Uani 1 1 d . . . . .
N1 N 0.9092(6) 0.36333(18) 0.1918(5) 0.0360(11) Uani 1 1 d . . . . .
H1 H 0.857021 0.396674 0.208319 0.043 Uiso 1 1 calc R U . . .
C1 C 0.8305(6) 0.3096(2) 0.2270(6) 0.0285(12) Uani 1 1 d . . . . .
C2 C 0.6702(7) 0.3097(3) 0.2880(6) 0.0362(13) Uani 1 1 d . . . . .
H2 H 0.614263 0.345639 0.307833 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6008(6) 0.2557(2) 0.3163(7) 0.0330(13) Uani 1 1 d . . . . .
H3 H 0.494359 0.255298 0.356649 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6761(7) 0.2014(3) 0.2900(7) 0.0397(14) Uani 1 1 d . . . . .
H4 H 0.621878 0.165335 0.312994 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8320(6) 0.2004(2) 0.2296(6) 0.0299(12) Uani 1 1 d . . . . .
H5 H 0.883591 0.163443 0.211021 0.036 Uiso 1 1 calc R U . . .
C6 C 0.9166(6) 0.2554(2) 0.1948(6) 0.0247(11) Uani 1 1 d . . . . .
C7 C 1.0782(6) 0.2603(2) 0.1361(6) 0.0255(11) Uani 1 1 d . . . . .
C8 C 1.1480(7) 0.3150(2) 0.1049(7) 0.0330(12) Uani 1 1 d . . . . .
H8 H 1.254108 0.317476 0.064207 0.040 Uiso 1 1 calc R U . . .
C9 C 1.0586(7) 0.3664(2) 0.1349(6) 0.0342(13) Uani 1 1 d . . . . .
H9 H 1.104915 0.404155 0.114363 0.041 Uiso 1 1 calc R U . . .
O1 O 0.7833(5) 0.47269(16) 0.3135(5) 0.0383(9) Uani 1 1 d G . . . .
H1A H 0.855606 0.497190 0.279473 0.057 Uiso 1 1 d DG U . . .
H1B H 0.804898 0.473024 0.427563 0.057 Uiso 1 1 d G 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
Cd1 Cl1 2.5403(14) . ?
Cd1 Cl2 2.6098(12) . ?
Cd1 Cl2 2.6091(12) 3_666 ?
Cd1 Cl3 2.5826(13) . ?
Cd1 Cl3 2.6112(12) 3_665 ?
Br1 C7 1.888(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.380(6) . ?
N1 C9 1.308(6) . ?
C1 C2 1.401(7) . ?
C1 C6 1.411(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.338(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.427(6) . ?
C6 C7 1.407(7) . ?
C7 C8 1.360(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(7) . ?
C9 H9 0.9300 . ?
O1 H1A 0.8498 . ?
O1 H1B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl2 92.94(4) . 3_666 ?
Cl1 Cd1 Cl2 95.01(5) . . ?
Cl1 Cd1 Cl3 101.86(5) . 3_665 ?
Cl1 Cd1 Cl3 102.34(5) . . ?
Cl2 Cd1 Cl2 86.27(4) 3_666 . ?
Cl2 Cd1 Cl3 91.58(4) 3_666 3_665 ?
Cl2 Cd1 Cl3 163.08(5) . 3_665 ?
Cl3 Cd1 Cl2 93.22(4) . . ?
Cl3 Cd1 Cl2 164.70(5) . 3_666 ?
Cl3 Cd1 Cl3 84.46(4) . 3_665 ?
Cd1 Cl2 Cd1 93.73(4) 3_666 . ?
Cd1 Cl3 Cd1 95.55(4) . 3_665 ?
C1 N1 H1 118.1 . . ?
C9 N1 H1 118.1 . . ?
C9 N1 C1 123.7(4) . . ?
N1 C1 C2 120.7(5) . . ?
N1 C1 C6 117.1(5) . . ?
C2 C1 C6 122.2(5) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(5) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 117.8 . . ?
C2 C3 C4 124.3(5) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 116.2(5) . . ?
C7 C6 C1 117.7(4) . . ?
C7 C6 C5 126.0(4) . . ?
C6 C7 Br1 119.3(4) . . ?
C8 C7 Br1 119.0(4) . . ?
C8 C7 C6 121.8(5) . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.5(5) . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C8 121.1(5) . . ?
N1 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
H1A O1 H1B 104.5 . . ?

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 C7 C8 C9 -178.7(4) . . . . ?
N1 C1 C2 C3 179.0(4) . . . . ?
N1 C1 C6 C5 -179.2(4) . . . . ?
N1 C1 C6 C7 2.3(6) . . . . ?
C1 N1 C9 C8 0.4(7) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C1 C6 C7 Br1 177.6(3) . . . . ?
C1 C6 C7 C8 -2.2(7) . . . . ?
C2 C1 C6 C5 -0.6(7) . . . . ?
C2 C1 C6 C7 -179.1(4) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C1 0.3(7) . . . . ?
C4 C5 C6 C7 178.6(5) . . . . ?
C5 C6 C7 Br1 -0.8(6) . . . . ?
C5 C6 C7 C8 179.4(4) . . . . ?
C6 C1 C2 C3 0.5(7) . . . . ?
C6 C7 C8 C9 1.1(7) . . . . ?
C7 C8 C9 N1 -0.1(7) . . . . ?
C9 N1 C1 C2 180.0(5) . . . . ?
C9 N1 C1 C6 -1.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.770
_oxdiff_exptl_absorpt_empirical_full_min 0.430
####################################################################### 
# 
# 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_wmq_8brcd_auto
_database_code_depnum_ccdc_archive 'CCDC 2514770'
loop_
_audit_author_name
_audit_author_address
'Yaoguo Shen'
;Minjiang University
China
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2025-07-18
_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         'Cd Cl4, 2(C9 H7 Br N)'
_chemical_formula_sum            'C18 H14 Br2 Cd Cl4 N2'
_chemical_formula_weight         672.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Br Cd Cl'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.6604(6)
_cell_length_b                   8.0767(3)
_cell_length_c                   16.8133(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.304(4)
_cell_angle_gamma                90
_cell_volume                     2192.28(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5001
_cell_measurement_temperature    303
_cell_measurement_theta_max      26.2220
_cell_measurement_theta_min      1.9810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11328
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.967
_diffrn_reflns_theta_min         1.983
_diffrn_ambient_temperature      303
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  96.00   0.50    3.27    --    9.30  77.00 150.00  210
  2  ω    -11.00  97.00   0.50    3.27    --    9.30  82.00-150.00  216
  3  ω    -53.00  38.00   0.50    3.27    --    9.30 -57.00  30.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Pro II AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107968000
_diffrn_orient_matrix_UB_12      0.0828550000
_diffrn_orient_matrix_UB_13      0.0120367000
_diffrn_orient_matrix_UB_21      0.0400330000
_diffrn_orient_matrix_UB_22      -0.0267207000
_diffrn_orient_matrix_UB_23      0.0215741000
_diffrn_orient_matrix_UB_31      0.0145955000
_diffrn_orient_matrix_UB_32      0.0117960000
_diffrn_orient_matrix_UB_33      -0.0357954000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3476
_reflns_number_total             4483
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (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         0.557
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), N2(H2A), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16)
;
_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
Cd1 Cd 0.49968(2) 0.66073(3) 0.28772(2) 0.03526(8) Uani 1 1 d . . . . .
Cl1 Cl 0.53247(5) 0.71669(10) 0.43709(5) 0.0460(2) Uani 1 1 d . . . . .
Cl2 Cl 0.39563(5) 0.43339(9) 0.26856(5) 0.0421(2) Uani 1 1 d . . . . .
Cl3 Cl 0.43704(5) 0.89174(10) 0.20092(5) 0.0488(2) Uani 1 1 d . . . . .
Cl4 Cl 0.62746(5) 0.57783(11) 0.25092(5) 0.0521(2) Uani 1 1 d . . . . .
Br1 Br -0.00093(2) 0.85270(4) 0.40070(2) 0.04552(11) Uani 1 1 d . . . . .
N1 N 0.16762(13) 0.7012(3) 0.38736(14) 0.0304(6) Uani 1 1 d . . . . .
H1 H 0.134479 0.763510 0.352639 0.037 Uiso 1 1 calc R U . . .
C1 C 0.23484(19) 0.6441(4) 0.3678(2) 0.0406(8) Uani 1 1 d . . . . .
H1A H 0.243691 0.668588 0.316572 0.049 Uiso 1 1 calc R U . . .
C2 C 0.29121(19) 0.5500(4) 0.4217(2) 0.0440(9) Uani 1 1 d . . . . .
H2 H 0.338535 0.511178 0.407818 0.053 Uiso 1 1 calc R U . . .
C3 C 0.27696(18) 0.5136(4) 0.4965(2) 0.0433(9) Uani 1 1 d . . . . .
H3 H 0.315432 0.450920 0.533942 0.052 Uiso 1 1 calc R U . . .
C4 C 0.20465(17) 0.5699(3) 0.51762(19) 0.0326(7) Uani 1 1 d . . . . .
C5 C 0.18625(19) 0.5321(4) 0.5926(2) 0.0441(9) Uani 1 1 d . . . . .
H5 H 0.223022 0.468460 0.631234 0.053 Uiso 1 1 calc R U . . .
C6 C 0.1153(2) 0.5874(4) 0.6092(2) 0.0499(9) Uani 1 1 d . . . . .
H6 H 0.103631 0.561698 0.659062 0.060 Uiso 1 1 calc R U . . .
C7 C 0.05939(19) 0.6834(4) 0.5513(2) 0.0451(9) Uani 1 1 d . . . . .
H7 H 0.010691 0.719959 0.563156 0.054 Uiso 1 1 calc R U . . .
C8 C 0.07513(17) 0.7238(4) 0.47862(18) 0.0337(7) Uani 1 1 d . . . . .
C9 C 0.14836(16) 0.6660(3) 0.45991(17) 0.0264(7) Uani 1 1 d . . . . .
Br2 Br 0.35077(2) 1.00426(4) 0.35225(2) 0.04695(11) Uani 1 1 d . . . . .
N2 N 0.40542(13) 0.8679(3) 0.52935(15) 0.0339(6) Uani 1 1 d . . . . .
H2A H 0.428581 0.854829 0.489386 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4414(2) 0.8001(4) 0.6016(2) 0.0439(9) Uani 1 1 d . . . . .
H10 H 0.490498 0.741213 0.607835 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4062(2) 0.8170(4) 0.6667(2) 0.0566(10) Uani 1 1 d . . . . .
H11 H 0.431980 0.772171 0.717548 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3326(2) 0.9007(4) 0.6562(2) 0.0542(9) Uani 1 1 d . . . . .
H12 H 0.307520 0.908955 0.699661 0.065 Uiso 1 1 calc R U . . .
C13 C 0.29479(19) 0.9739(4) 0.5805(2) 0.0379(8) Uani 1 1 d . . . . .
C14 C 0.2193(2) 1.0616(4) 0.5673(2) 0.0512(9) Uani 1 1 d . . . . .
H14 H 0.192326 1.072522 0.609263 0.061 Uiso 1 1 calc R U . . .
C15 C 0.1866(2) 1.1298(4) 0.4925(3) 0.0526(10) Uani 1 1 d . . . . .
H15 H 0.137102 1.188076 0.483915 0.063 Uiso 1 1 calc R U . . .
C16 C 0.22554(18) 1.1149(4) 0.4275(2) 0.0419(8) Uani 1 1 d . . . . .
H16 H 0.201963 1.162961 0.376889 0.050 Uiso 1 1 calc R U . . .
C17 C 0.29831(17) 1.0292(3) 0.43940(18) 0.0326(7) Uani 1 1 d . . . . .
C18 C 0.33358(17) 0.9571(3) 0.51549(19) 0.0300(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.4763(8) . ?
Cd1 Cl2 2.4908(8) . ?
Cd1 Cl3 2.4388(8) . ?
Cd1 Cl4 2.4524(8) . ?
Br1 C8 1.894(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.326(3) . ?
N1 C9 1.366(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.364(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(4) . ?
C4 C5 1.402(4) . ?
C4 C9 1.405(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.402(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.352(4) . ?
C8 C9 1.412(4) . ?
Br2 C17 1.893(3) . ?
N2 H2A 0.8600 . ?
N2 C10 1.332(4) . ?
N2 C18 1.367(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.403(4) . ?
C13 C14 1.412(4) . ?
C13 C18 1.408(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.358(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.405(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(4) . ?
C17 C18 1.396(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl2 103.76(3) . . ?
Cl3 Cd1 Cl1 114.95(3) . . ?
Cl3 Cd1 Cl2 107.78(3) . . ?
Cl3 Cd1 Cl4 109.13(3) . . ?
Cl4 Cd1 Cl1 108.54(3) . . ?
Cl4 Cd1 Cl2 112.70(3) . . ?
C1 N1 H1 118.4 . . ?
C1 N1 C9 123.3(3) . . ?
C9 N1 H1 118.4 . . ?
N1 C1 H1A 119.5 . . ?
N1 C1 C2 120.9(3) . . ?
C2 C1 H1A 119.5 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 123.0(3) . . ?
C5 C4 C9 119.0(3) . . ?
C9 C4 C3 118.0(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 Br1 120.8(2) . . ?
C7 C8 C9 119.5(3) . . ?
C9 C8 Br1 119.7(2) . . ?
N1 C9 C4 117.9(3) . . ?
N1 C9 C8 122.4(3) . . ?
C4 C9 C8 119.7(3) . . ?
C10 N2 H2A 118.3 . . ?
C10 N2 C18 123.3(3) . . ?
C18 N2 H2A 118.3 . . ?
N2 C10 H10 119.9 . . ?
N2 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 122.5(3) . . ?
C12 C13 C18 118.3(3) . . ?
C18 C13 C14 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.9(3) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 Br2 120.2(2) . . ?
C16 C17 C18 120.1(3) . . ?
C18 C17 Br2 119.6(2) . . ?
N2 C18 C13 118.0(3) . . ?
N2 C18 C17 121.9(3) . . ?
C17 C18 C13 120.1(3) . . ?

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 C8 C9 N1 0.9(4) . . . . ?
Br1 C8 C9 C4 -179.8(2) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
C1 N1 C9 C4 2.7(4) . . . . ?
C1 N1 C9 C8 -178.0(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C2 C3 C4 C5 178.2(3) . . . . ?
C2 C3 C4 C9 -0.7(4) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C3 C4 C9 N1 -1.0(4) . . . . ?
C3 C4 C9 C8 179.6(3) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C4 C9 N1 -180.0(3) . . . . ?
C5 C4 C9 C8 0.7(4) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C6 C7 C8 Br1 179.7(2) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C7 C8 C9 N1 179.5(3) . . . . ?
C7 C8 C9 C4 -1.2(4) . . . . ?
C9 N1 C1 C2 -2.5(4) . . . . ?
C9 C4 C5 C6 -0.1(5) . . . . ?
Br2 C17 C18 N2 -0.1(4) . . . . ?
Br2 C17 C18 C13 -179.6(2) . . . . ?
N2 C10 C11 C12 1.6(5) . . . . ?
C10 N2 C18 C13 -1.8(4) . . . . ?
C10 N2 C18 C17 178.8(3) . . . . ?
C10 C11 C12 C13 -2.3(5) . . . . ?
C11 C12 C13 C14 -179.7(3) . . . . ?
C11 C12 C13 C18 1.0(5) . . . . ?
C12 C13 C14 C15 179.7(3) . . . . ?
C12 C13 C18 N2 1.0(4) . . . . ?
C12 C13 C18 C17 -179.5(3) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C13 C18 N2 -178.3(3) . . . . ?
C14 C13 C18 C17 1.2(4) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 Br2 178.9(2) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 N2 178.8(3) . . . . ?
C16 C17 C18 C13 -0.7(4) . . . . ?
C18 N2 C10 C11 0.4(4) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.945
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_WXY_4BZn2_auto
_database_code_depnum_ccdc_archive 'CCDC 2514772'
loop_
_audit_author_name
_audit_author_address
'Yaoguo Shen'
;Minjiang University
China
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2025-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         '2(C9 H7 Br N), Cl4 Zn'
_chemical_formula_sum            'C18 H14 Br2 Cl4 N2 Zn'
_chemical_formula_weight         625.338
_chemical_oxdiff_formula         'C H N O Zn F Cl Br'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.38188 2.46625 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn 0.29151 1.43825 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x,-y+1/2,z+1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   17.8207(14)
_cell_length_b                   9.5169(5)
_cell_length_c                   15.2828(13)
_cell_angle_alpha                90
_cell_angle_beta                 121.725(12)
_cell_angle_gamma                90
_cell_volume                     2204.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5401
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.9850
_cell_measurement_theta_min      2.5160
_exptl_absorpt_coefficient_mu    5.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       block
_exptl_crystal_F_000             1218.569
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9566
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10764
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9566
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.53
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9566
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  45.00   0.50    4.36    --    9.30  77.00 -90.00  106
  2  ω     65.00  95.00   0.50    4.36    --    9.30  77.00 -90.00   60
  3  ω    -12.00  76.00   0.50    4.36    --    9.30  82.00-180.00  176
  4  ω    -80.00  15.00   0.50    4.36    --    9.30 -57.00-120.00  190
  5  ω    -11.00  95.00   0.50    4.36    --    9.30  82.00 120.00  212
  6  ω    -18.00  86.00   0.50    4.36    --    9.30  82.00  60.00  208
  7  ω     -5.00  92.00   0.50    4.36    --    9.30  57.00   0.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Pro II AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0444929000
_diffrn_orient_matrix_UB_12      0.0056411000
_diffrn_orient_matrix_UB_13      0.0413201000
_diffrn_orient_matrix_UB_21      -0.0143564000
_diffrn_orient_matrix_UB_22      0.0040602000
_diffrn_orient_matrix_UB_23      0.0353222000
_diffrn_orient_matrix_UB_31      0.0026090000
_diffrn_orient_matrix_UB_32      -0.0741288000
_diffrn_orient_matrix_UB_33      0.0050486000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -19
_reflns_number_gt                1867
_reflns_number_total             2312
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.4618
_refine_diff_density_min         -0.8306
_refine_diff_density_rms         0.1268
_refine_ls_d_res_high            0.7807
_refine_ls_d_res_low             8.0600
_refine_ls_goodness_of_fit_ref   1.0062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.0062
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+0.4804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0800
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C9(H9), C5(H5), C3(H3), C2(H2), C4(H4)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br1 Br 0.61355(2) -0.01233(3) 0.39711(3) 0.05454(14) Uani 1.000000 1 . . .
N1 N 0.46391(15) 0.2978(3) 0.48213(18) 0.0479(6) Uani 1.000000 1 . . .
H1 H 0.43546(15) 0.3569(3) 0.49654(18) 0.0574(7) Uiso 1.000000 1 R . .
C1 C 0.53878(19) 0.2361(3) 0.5620(2) 0.0436(7) Uani 1.000000 1 . . .
C2 C 0.5651(2) 0.2674(4) 0.6636(2) 0.0569(8) Uani 1.000000 1 . . .
H2 H 0.5345(2) 0.3330(4) 0.6782(2) 0.0682(10) Uiso 1.000000 1 R . .
C3 C 0.6366(2) 0.1997(4) 0.7404(2) 0.0657(10) Uani 1.000000 1 . . .
H3 H 0.6544(2) 0.2186(4) 0.8084(2) 0.0789(12) Uiso 1.000000 1 R . .
C4 C 0.6836(2) 0.1036(4) 0.7203(3) 0.0625(9) Uani 1.000000 1 . . .
H4 H 0.7321(2) 0.0588(4) 0.7747(3) 0.0750(11) Uiso 1.000000 1 R . .
C5 C 0.6601(2) 0.0732(3) 0.6219(2) 0.0513(8) Uani 1.000000 1 . . .
H5 H 0.6929(2) 0.0092(3) 0.6095(2) 0.0615(9) Uiso 1.000000 1 R . .
C6 C 0.58550(17) 0.1396(3) 0.5385(2) 0.0388(6) Uani 1.000000 1 . . .
C7 C 0.55318(18) 0.1144(3) 0.4332(2) 0.0415(7) Uani 1.000000 1 . . .
C8 C 0.47822(18) 0.1773(3) 0.3573(2) 0.0442(7) Uani 1.000000 1 . . .
H8 H 0.45713(18) 0.1582(3) 0.2885(2) 0.0530(8) Uiso 1.000000 1 R . .
C9 C 0.4341(2) 0.2700(4) 0.3846(2) 0.0511(8) Uani 1.000000 1 . . .
H9 H 0.3827(2) 0.3133(4) 0.3336(2) 0.0613(9) Uiso 1.000000 1 R . .
Zn1 Zn 0.75 0.60989(4) 0.5 0.03515(14) Uani 1.000000 2 S T P
Cl1 Cl 0.62895(6) 0.47578(9) 0.45453(8) 0.0683(3) Uani 1.000000 1 . . .
Cl2 Cl 0.77074(5) 0.74091(7) 0.63375(5) 0.0450(2) Uani 1.000000 1 . . .


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 C7 1.882(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.379(4) . ?
N1 C9 1.319(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.407(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.417(4) . ?
C6 C7 1.416(4) . ?
C7 C8 1.363(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9300 . ?
Zn1 Cl1 2.2779(8) 2_656 ?
Zn1 Cl1 2.2779(8) . ?
Zn1 Cl2 2.2528(7) 2_656 ?
Zn1 Cl2 2.2528(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 118.58(15) . . ?
C9 N1 H1 118.58(18) . . ?
C9 N1 C1 122.8(3) . . ?
C2 C1 N1 119.7(3) . . ?
C6 C1 N1 118.7(2) . . ?
C6 C1 C2 121.6(3) . . ?
H2 C2 C1 120.85(19) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.9(2) . . ?
H3 C3 C2 119.2(2) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.17(19) . . ?
H4 C4 C3 119.47(19) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5(2) . . ?
H5 C5 C4 120.1(2) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.11(18) . . ?
C5 C6 C1 117.6(3) . . ?
C7 C6 C1 117.3(3) . . ?
C7 C6 C5 125.1(3) . . ?
C6 C7 Br1 119.2(2) . . ?
C8 C7 Br1 119.1(2) . . ?
C8 C7 C6 121.6(3) . . ?
H8 C8 C7 120.64(17) . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 H8 120.64(17) . . ?
C8 C9 N1 120.8(3) . . ?
H9 C9 N1 119.58(18) . . ?
H9 C9 C8 119.58(17) . . ?
Cl1 Zn1 Cl1 111.85(5) 2_656 . ?
Cl2 Zn1 Cl1 110.86(3) . 2_656 ?
Cl2 Zn1 Cl1 110.86(3) 2_656 . ?
Cl2 Zn1 Cl1 105.32(3) . . ?
Cl2 Zn1 Cl1 105.32(3) 2_656 2_656 ?
Cl2 Zn1 Cl2 112.78(4) . 2_656 ?

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 C7 C6 C1 179.4(2) . . . . ?
Br1 C7 C6 C5 -1.8(3) . . . . ?
Br1 C7 C8 C9 179.8(2) . . . . ?
N1 C1 C2 C3 176.8(3) . . . . ?
N1 C1 C6 C5 -177.4(3) . . . . ?
N1 C1 C6 C7 1.4(3) . . . . ?
N1 C9 C8 C7 0.3(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
C1 C6 C7 C8 -2.2(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C7 -178.4(3) . . . . ?
C5 C6 C7 C8 176.6(3) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?


_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 1.705
_oxdiff_exptl_absorpt_empirical_full_min 0.691
