# 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_mo_0624_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2409875'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 Cl3 N2 Zn, C6 H9 N2'
_chemical_formula_sum            'C12 H17 Cl3 N4 Zn'
_chemical_formula_weight         389.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           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                   7.4537(4)
_cell_length_b                   14.2418(7)
_cell_length_c                   15.4069(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.025(2)
_cell_angle_gamma                90
_cell_volume                     1635.24(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5005
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0105
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0809 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.3804.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light white'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_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  0.0610
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28796
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.509
_diffrn_reflns_theta_min         3.007
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2801
_reflns_number_total             3368
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+1.0732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0949
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4A), N1(H1), N3(H3A), C3(H3), C5(H5), C6(H6), C4(H4), C12(H12), C11(H11),
 C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.40970(5) 0.74008(2) 0.18094(2) 0.03195(12) Uani 1 1 d . . . . .
Cl1 Cl 0.19122(10) 0.84876(6) 0.18132(5) 0.03799(19) Uani 1 1 d . . . . .
Cl3 Cl 0.67143(10) 0.80819(6) 0.14061(5) 0.0404(2) Uani 1 1 d . . . . .
Cl2 Cl 0.35125(13) 0.61697(6) 0.09319(5) 0.0473(2) Uani 1 1 d . . . . .
N2 N 0.4527(3) 0.68617(18) 0.30282(15) 0.0305(5) Uani 1 1 d . . . . .
N4 N 0.9162(3) 0.7055(2) 0.28234(16) 0.0355(6) Uani 1 1 d . . . . .
H4A H 0.867138 0.751871 0.252622 0.043 Uiso 1 1 calc R . . . .
N1 N 0.3893(4) 0.82481(19) 0.37443(17) 0.0371(6) Uani 1 1 d . . . . .
H1 H 0.359186 0.848749 0.323573 0.045 Uiso 1 1 calc R . . . .
N3 N 0.9272(4) 0.8025(2) 0.40244(19) 0.0448(7) Uani 1 1 d . . . . .
H3A H 0.952775 0.808910 0.458104 0.054 Uiso 1 1 calc R . . . .
C2 C 0.4511(4) 0.7352(2) 0.37778(19) 0.0305(6) Uani 1 1 d . . . . .
C8 C 0.9555(4) 0.7190(2) 0.3668(2) 0.0360(7) Uani 1 1 d . . . . .
C3 C 0.5169(4) 0.6953(2) 0.45613(19) 0.0339(7) Uani 1 1 d . . . . .
H3 H 0.517933 0.730657 0.508437 0.041 Uiso 1 1 calc R . . . .
C5 C 0.5743(4) 0.5528(2) 0.3791(2) 0.0352(7) Uani 1 1 d . . . . .
H5 H 0.614258 0.489444 0.378207 0.042 Uiso 1 1 calc R . . . .
C6 C 0.5101(4) 0.5958(2) 0.3055(2) 0.0334(6) Uani 1 1 d . . . . .
H6 H 0.505399 0.560431 0.253284 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5788(4) 0.6053(2) 0.4553(2) 0.0368(7) Uani 1 1 d . . . . .
H4 H 0.625467 0.578092 0.507310 0.044 Uiso 1 1 calc R . . . .
C12 C 0.9491(5) 0.6230(3) 0.2406(2) 0.0412(8) Uani 1 1 d . . . . .
H12 H 0.922583 0.617718 0.180212 0.049 Uiso 1 1 calc R . . . .
C11 C 1.0185(5) 0.5490(3) 0.2838(2) 0.0463(8) Uani 1 1 d . . . . .
H11 H 1.039395 0.491078 0.255127 0.056 Uiso 1 1 calc R . . . .
C1 C 0.3708(5) 0.8831(3) 0.4516(2) 0.0465(8) Uani 1 1 d . . . . .
H1A H 0.321998 0.944502 0.434877 0.070 Uiso 1 1 calc GR . . . .
H1B H 0.488620 0.891475 0.479801 0.070 Uiso 1 1 calc GR . . . .
H1C H 0.289327 0.852447 0.492028 0.070 Uiso 1 1 calc GR . . . .
C9 C 1.0295(4) 0.6423(3) 0.4142(2) 0.0434(8) Uani 1 1 d . . . . .
H9 H 1.057781 0.648610 0.474293 0.052 Uiso 1 1 calc R . . . .
C10 C 1.0592(4) 0.5598(3) 0.3725(2) 0.0466(9) Uani 1 1 d . . . . .
H10 H 1.108555 0.508396 0.404134 0.056 Uiso 1 1 calc R . . . .
C7 C 0.8571(5) 0.8841(2) 0.3564(2) 0.0479(9) Uani 1 1 d . . . . .
H7A H 0.929263 0.895915 0.304996 0.072 Uiso 1 1 calc GR . . . .
H7B H 0.862468 0.939025 0.394735 0.072 Uiso 1 1 calc GR . . . .
H7C H 0.732242 0.872496 0.338479 0.072 Uiso 1 1 calc GR . . . .


_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 Cl1 2.2468(9) . ?
Zn1 Cl3 2.2752(9) . ?
Zn1 Cl2 2.2518(9) . ?
Zn1 N2 2.048(2) . ?
N2 C2 1.350(4) . ?
N2 C6 1.356(4) . ?
N4 C8 1.342(4) . ?
N4 C12 1.364(4) . ?
N1 C2 1.357(4) . ?
N1 C1 1.459(4) . ?
N3 C8 1.329(4) . ?
N3 C7 1.454(5) . ?
C2 C3 1.414(4) . ?
C8 C9 1.420(5) . ?
C3 C4 1.363(5) . ?
C5 C6 1.368(4) . ?
C5 C4 1.393(4) . ?
C12 C11 1.346(5) . ?
C11 C10 1.403(5) . ?
C9 C10 1.359(5) . ?

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 Zn1 Cl3 109.40(3) . . ?
Cl1 Zn1 Cl2 113.92(4) . . ?
Cl2 Zn1 Cl3 109.00(4) . . ?
N2 Zn1 Cl1 110.93(7) . . ?
N2 Zn1 Cl3 106.82(7) . . ?
N2 Zn1 Cl2 106.49(8) . . ?
C2 N2 Zn1 125.9(2) . . ?
C2 N2 C6 118.2(3) . . ?
C6 N2 Zn1 115.33(19) . . ?
C8 N4 C12 122.9(3) . . ?
C2 N1 C1 122.7(3) . . ?
C8 N3 C7 124.9(3) . . ?
N2 C2 N1 117.5(3) . . ?
N2 C2 C3 120.9(3) . . ?
N1 C2 C3 121.5(3) . . ?
N4 C8 C9 117.7(3) . . ?
N3 C8 N4 119.7(3) . . ?
N3 C8 C9 122.6(3) . . ?
C4 C3 C2 118.9(3) . . ?
C6 C5 C4 117.4(3) . . ?
N2 C6 C5 123.8(3) . . ?
C3 C4 C5 120.7(3) . . ?
C11 C12 N4 120.8(3) . . ?
C12 C11 C10 118.1(3) . . ?
C10 C9 C8 119.1(3) . . ?
C9 C10 C11 121.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_c2-c
_database_code_depnum_ccdc_archive 'CCDC 2413621'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_c2-c                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01833 Ang.
RESPONSE: Disorder is present in one of the organic cations, but for charge balance we did not do this, resulting in a high thermal temperature factor for the C atoms.
;
# Added during the CSD deposition process: Monday 30 December 2024 07:31 AM
# end Validation Reply Form

_audit_creation_date             2024-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cl6 Zn2.04), C6 H9.01 N2'
_chemical_formula_sum            'C6 H9.01 Cl3 N2 Zn1.01'
_chemical_formula_weight         281.32
_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 0.0033 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'
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'
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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   9.909(2)
_cell_length_b                   63.672(16)
_cell_length_c                   6.3765(15)
_cell_angle_alpha                90
_cell_angle_beta                 127.717(7)
_cell_angle_gamma                90
_cell_volume                     3182.5(14)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.130
_cell_measurement_theta_min      2.770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.032
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0964 before and 0.0625 after correction. The Ratio of minimum to maximum transmission is 0.7370. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1683
_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  0.0563
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       90
_diffrn_reflns_limit_k_min       -90
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            38851
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.590
_diffrn_reflns_theta_min         2.559
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                5478
_reflns_number_total             9345
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         9345
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.023
_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)+(0.0418P)²+13.6228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1348
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56(3)
 0.44(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
3. Rigid bond restraints
 C6, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C17, C15, C16, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C4, C5, C2, C6, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C6 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C15 \\sim C18 \\sim C17 \\sim C16: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C2 \\sim C3 \\sim C4 \\sim C5 \\sim N3 \\sim C6: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(C6) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N8) = Uanis(N7)
Uanis(N5) = Uanis(N4)
Uanis(N1) = Uanis(N2)
Uanis(Zn3) = Uanis(Zn4)
Uanis(C8) = Uanis(N6)
Uanis(N9) = Uanis(C18)
Uanis(C9) = Uanis(C8)
Uanis(N9) = Uanis(C14)
5. Others
 1*[Sof(H13D)+Sof(H13E)+Sof(H13F)+Sof(N8)]+1*[Sof(N7)+Sof(H13A)+Sof(H13B)+
 Sof(H13C)]=1 with esd of 0.01
 1*[Sof(H7AA)+Sof(H7AB)+Sof(H7AC)+Sof(N4)]+1*[Sof(N5)+Sof(H7BD)+Sof(H7BE)+
 Sof(H7BF)]=1 with esd of 0.01
 1*[Sof(H1AA)+Sof(H1AB)+Sof(H1AC)+Sof(N2)+Sof(H2A)]+1*[Sof(H1BD)+Sof(H1BE)+
 Sof(H1BF)+Sof(N1)+Sof(H1)]=1 with esd of 0.01
 1*[Sof(H1BD)+Sof(H1BE)+Sof(H1BF)+Sof(N1)+Sof(H1)]+1*[Sof(H1AA)+Sof(H1AB)+
 Sof(H1AC)+Sof(N2)+Sof(H2A)]=1 with esd of 0.01
 1*[Sof(Zn4)]+1*[Sof(Zn3)]=1 with esd of 0.01
 Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(N8)=FVAR(1)
 Sof(N7)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(2)
 Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(N4)=FVAR(3)
 Sof(N5)=Sof(H7BD)=Sof(H7BE)=Sof(H7BF)=FVAR(4)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(N2)=Sof(H2A)=FVAR(5)
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(N1)=Sof(H1)=FVAR(6)
6.a Me refined with riding coordinates:
 C7(H7BD,H7BE,H7BF), C7(H7AA,H7AB,H7AC), C13(H13A,H13B,H13C), C13(H13D,H13E,
 H13F), C1(H1BD,H1BE,H1BF), C1(H1AA,H1AB,H1AC)
6.b Aromatic/amide H refined with riding coordinates:
 N5(H5A), N7(H7), N9(H9A), C11(H11), N6(H6), C17(H17), C9(H9), C12(H12),
 C15(H15), C10(H10), C18(H18), C16(H16), N1(H1), C2(H2), C3(H3), C4(H4), C5(H5),
  N3(H3A), N2(H2A)
6.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,N3,C6)
;
_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
Zn4 Zn 0.23826(16) 0.51888(2) 0.6782(3) 0.0305(4) Uani 0.965(6) 1 d . . P A 2
Zn2 Zn -0.23299(14) 0.68558(2) 0.8391(2) 0.0342(3) Uani 1 1 d . . . . .
Zn1 Zn -0.23158(14) 0.64780(2) 0.3406(2) 0.0346(3) Uani 1 1 d . . . . .
Cl5 Cl 0.0057(6) 0.63044(6) 0.4890(8) 0.0505(10) Uani 1 1 d . . . . .
Cl6 Cl -0.2278(4) 0.68131(4) 0.2126(6) 0.0465(8) Uani 1 1 d . . . . .
Cl7 Cl -0.2327(4) 0.65202(4) 0.7090(6) 0.0467(8) Uani 1 1 d . . . . .
Cl2 Cl 0.4777(6) 0.53616(7) 0.9774(8) 0.0517(11) Uani 1 1 d . . . . .
Cl9 Cl 0.0049(6) 0.70283(7) 0.9874(8) 0.0490(9) Uani 1 1 d . . . . .
Cl1 Cl 0.2392(5) 0.48536(4) 0.8127(7) 0.0476(9) Uani 1 1 d . . . . .
Cl3 Cl -0.0009(6) 0.53622(7) 0.5319(8) 0.0540(11) Uani 1 1 d . . . . .
Cl4 Cl -0.4723(6) 0.63072(7) 0.0436(8) 0.0535(11) Uani 1 1 d . . . . .
Cl8 Cl -0.4750(6) 0.70282(7) 0.5405(8) 0.0524(10) Uani 1 1 d . . . . .
N5 N -0.310(2) 0.5361(2) 0.619(4) 0.041(5) Uani 0.659(16) 1 d . . P B 2
H5A H -0.375232 0.532780 0.449797 0.049 Uiso 1 1 calc R . . B 2
C7 C -0.2612(19) 0.5179(3) 0.766(3) 0.057(5) Uani 1 1 d . . . . .
H7BD H -0.311521 0.505801 0.645954 0.086 Uiso 0.659(16) 1 calc R . P B 2
H7BE H -0.136563 0.516710 0.882035 0.086 Uiso 0.659(16) 1 calc R . P B 2
H7BF H -0.301089 0.518270 0.873404 0.086 Uiso 0.659(16) 1 calc R . P B 2
H7AA H -0.218826 0.506252 0.891769 0.086 Uiso 0.345(15) 1 calc R . P B 1
H7AB H -0.386212 0.517799 0.646883 0.086 Uiso 0.345(15) 1 calc R . P B 1
H7AC H -0.219436 0.516356 0.661391 0.086 Uiso 0.345(15) 1 calc R . P B 1
N7 N 0.211(3) 0.7031(3) 0.619(4) 0.048(5) Uani 0.646(16) 1 d . . P C 1
H7 H 0.146135 0.700519 0.448148 0.058 Uiso 1 1 calc R . . C 1
N9 N 0.3110(18) 0.7258(2) 0.940(3) 0.074(3) Uani 1 1 d . . . . .
H9A H 0.344165 0.714781 1.044417 0.089 Uiso 1 1 calc R . . . .
C11 C -0.206(2) 0.59514(17) 0.897(3) 0.044(4) Uani 1 1 d . . . . .
H11 H -0.184272 0.608653 0.975417 0.053 Uiso 1 1 calc R . . . .
N6 N -0.1997(16) 0.55943(17) 0.932(3) 0.070(3) Uani 1 1 d . . . . .
H6 H -0.170328 0.548023 1.029061 0.084 Uiso 1 1 calc R . . . .
C17 C 0.292(2) 0.7622(2) 0.896(3) 0.047(4) Uani 1 1 d . U . . .
H17 H 0.314319 0.775557 0.978684 0.056 Uiso 1 1 calc R . . . .
C13 C 0.266(2) 0.6847(2) 0.776(2) 0.058(6) Uani 1 1 d . . . . .
H13A H 0.220469 0.672303 0.660792 0.088 Uiso 0.646(16) 1 calc R . P C 1
H13B H 0.391055 0.684109 0.894487 0.088 Uiso 0.646(16) 1 calc R . P C 1
H13C H 0.225047 0.684844 0.882571 0.088 Uiso 0.646(16) 1 calc R . P C 1
H13D H 0.309849 0.672468 0.894770 0.088 Uiso 0.360(15) 1 calc R . P C 2
H13E H 0.141226 0.684794 0.664673 0.088 Uiso 0.360(15) 1 calc R . P C 2
H13F H 0.302380 0.683849 0.664087 0.088 Uiso 0.360(15) 1 calc R . P C 2
C9 C -0.331(2) 0.5749(2) 0.504(4) 0.070(3) Uani 1 1 d . . . . .
H9 H -0.390478 0.574087 0.318345 0.084 Uiso 1 1 calc R . . . .
C12 C -0.159(2) 0.57875(18) 1.052(3) 0.056(4) Uani 1 1 d . . . . .
H12 H -0.099070 0.580160 1.237243 0.067 Uiso 1 1 calc R . . . .
C14 C 0.235(2) 0.7230(2) 0.674(4) 0.074(3) Uani 1 1 d . U . . .
C8 C -0.293(2) 0.5574(2) 0.640(4) 0.070(3) Uani 1 1 d . . . . .
C15 C 0.195(2) 0.7402(2) 0.540(3) 0.054(3) Uani 1 1 d . U . . .
H15 H 0.145566 0.738744 0.357255 0.065 Uiso 1 1 calc R . . . .
C1 C -0.738(2) 0.6498(3) 0.249(3) 0.074(7) Uani 1 1 d . . . . .
H1BD H -0.690744 0.661884 0.368712 0.111 Uiso 0.681(14) 1 calc R . P D 2
H1BE H -0.695950 0.649746 0.144086 0.111 Uiso 0.681(14) 1 calc R . P D 2
H1BF H -0.862787 0.650647 0.129850 0.111 Uiso 0.681(14) 1 calc R . P D 2
H1AA H -0.784498 0.660942 0.115771 0.111 Uiso 0.322(14) 1 calc R . P D 1
H1AB H -0.780420 0.651474 0.352081 0.111 Uiso 0.322(14) 1 calc R . P D 1
H1AC H -0.613120 0.650579 0.367564 0.111 Uiso 0.322(14) 1 calc R . P D 1
C10 C -0.289(2) 0.59405(18) 0.620(3) 0.047(4) Uani 1 1 d . . . . .
H10 H -0.313223 0.606441 0.519506 0.057 Uiso 1 1 calc R . . . .
C18 C 0.334(3) 0.7449(2) 1.036(4) 0.074(3) Uani 1 1 d . U . . .
H18 H 0.383417 0.746275 1.218523 0.089 Uiso 1 1 calc R . . . .
C16 C 0.218(2) 0.7609(2) 0.633(3) 0.051(4) Uani 1 1 d . U . . .
H16 H 0.183570 0.772900 0.522735 0.061 Uiso 1 1 calc R . . . .
N1 N -0.685(2) 0.6305(2) 0.404(3) 0.043(5) Uani 0.681(14) 1 d . . P D 2
H1 H -0.620319 0.630961 0.577891 0.051 Uiso 0.681(14) 1 calc R . P D 2
N4 N -0.208(5) 0.5353(5) 0.893(7) 0.041(5) Uani 0.345(15) 1 d . . P B 1
N8 N 0.328(4) 0.7025(5) 0.923(6) 0.048(5) Uani 0.360(15) 1 d . . P C 2
C2 C -0.6765(13) 0.5991(2) 0.4942(11) 0.085(5) Uani 1 1 d . U . . .
H2 H -0.627909 0.605133 0.662657 0.102 Uiso 1 1 calc R . . . .
C3 C -0.6878(16) 0.57735(18) 0.465(2) 0.130(8) Uani 1 1 d G U . . .
H3 H -0.646962 0.568590 0.613477 0.156 Uiso 1 1 calc R . . . .
C4 C -0.7590(15) 0.56846(13) 0.219(3) 0.126(8) Uani 1 1 d G U . . .
H4 H -0.766687 0.553623 0.198535 0.152 Uiso 1 1 calc R . . . .
C5 C -0.8188(16) 0.58128(18) 0.0012(18) 0.112(7) Uani 1 1 d G U . . .
H5 H -0.867360 0.575201 -0.167229 0.135 Uiso 1 1 calc R . . . .
N3 N -0.8074(15) 0.60298(17) 0.0304(12) 0.080(4) Uani 1 1 d G U . . .
H3A H -0.845298 0.611098 -0.107112 0.096 Uiso 1 1 calc R . . . .
C6 C -0.7363(10) 0.61187(14) 0.2769(16) 0.028(2) Uani 1 1 d G U . . .
N2 N -0.788(6) 0.6307(5) 0.125(7) 0.043(5) Uani 0.322(14) 1 d . . P D 1
H2A H -0.852371 0.629987 -0.049033 0.051 Uiso 0.322(14) 1 calc R . P D 1
Zn3 Zn 0.251(3) 0.5190(3) 0.833(5) 0.0305(4) Uani 0.054(3) 1 d . . P A 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
Zn4 Cl2 2.223(5) . ?
Zn4 Cl1 2.352(4) 2_564 ?
Zn4 Cl1 2.298(3) . ?
Zn4 Cl3 2.236(5) . ?
Zn2 Cl6 2.366(3) 1_556 ?
Zn2 Cl7 2.293(3) . ?
Zn2 Cl9 2.221(5) . ?
Zn2 Cl8 2.235(4) . ?
Zn1 Cl5 2.219(5) . ?
Zn1 Cl6 2.293(3) . ?
Zn1 Cl7 2.371(4) . ?
Zn1 Cl4 2.221(4) . ?
Cl2 Zn3 2.13(2) . ?
Cl1 Zn3 2.146(19) . ?
Cl3 Zn3 2.29(2) . ?
N5 C7 1.38(2) . ?
N5 C8 1.36(2) . ?
C7 N4 1.28(3) . ?
N7 C13 1.42(2) . ?
N7 C14 1.30(2) . ?
N9 C14 1.38(2) . ?
N9 C18 1.322(18) . ?
C11 C12 1.308(18) . ?
C11 C10 1.42(2) . ?
N6 C12 1.371(15) . ?
N6 C8 1.49(2) . ?
C17 C18 1.315(19) . ?
C17 C16 1.36(2) . ?
C13 N8 1.35(3) . ?
C9 C8 1.32(2) . ?
C9 C10 1.350(18) . ?
C14 C15 1.295(18) . ?
C14 N8 1.81(4) . ?
C8 N4 1.90(4) . ?
C15 C16 1.406(17) . ?
C1 N1 1.46(2) . ?
C1 N2 1.37(4) . ?
N1 C6 1.345(17) . ?
C2 C3 1.3900 . ?
C2 C6 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 N3 1.3900 . ?
N3 C6 1.3900 . ?
C6 N2 1.42(3) . ?

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
Cl2 Zn4 Cl1 104.95(16) . 2_564 ?
Cl2 Zn4 Cl1 112.39(16) . . ?
Cl2 Zn4 Cl3 114.6(2) . . ?
Cl1 Zn4 Cl1 105.19(10) . 2_564 ?
Cl3 Zn4 Cl1 112.06(18) . . ?
Cl3 Zn4 Cl1 106.78(16) . 2_564 ?
Cl7 Zn2 Cl6 104.67(11) . 1_556 ?
Cl9 Zn2 Cl6 105.32(15) . 1_556 ?
Cl9 Zn2 Cl7 112.29(16) . . ?
Cl9 Zn2 Cl8 115.2(2) . . ?
Cl8 Zn2 Cl6 105.37(15) . 1_556 ?
Cl8 Zn2 Cl7 112.82(15) . . ?
Cl5 Zn1 Cl6 111.80(16) . . ?
Cl5 Zn1 Cl7 106.26(14) . . ?
Cl5 Zn1 Cl4 115.1(2) . . ?
Cl6 Zn1 Cl7 104.97(11) . . ?
Cl4 Zn1 Cl6 113.27(14) . . ?
Cl4 Zn1 Cl7 104.28(15) . . ?
Zn1 Cl6 Zn2 118.04(13) . 1_554 ?
Zn2 Cl7 Zn1 117.77(13) . . ?
Zn3 Cl1 Zn4 95.0(8) . 2_565 ?
C8 N5 C7 143.1(18) . . ?
C14 N7 C13 133.8(17) . . ?
C18 N9 C14 119.8(14) . . ?
C12 C11 C10 124.3(11) . . ?
C12 N6 C8 121.1(12) . . ?
C18 C17 C16 119.5(14) . . ?
C8 C9 C10 122.4(19) . . ?
C11 C12 N6 116.7(15) . . ?
N7 C14 N9 108.9(16) . . ?
N9 C14 N8 54.0(13) . . ?
C15 C14 N7 136(2) . . ?
C15 C14 N9 114.9(14) . . ?
C15 C14 N8 167.0(19) . . ?
N5 C8 N6 98.8(15) . . ?
N6 C8 N4 52.6(12) . . ?
C9 C8 N5 144.0(19) . . ?
C9 C8 N6 117.2(12) . . ?
C9 C8 N4 169.1(18) . . ?
C14 C15 C16 127.4(15) . . ?
C9 C10 C11 118.2(13) . . ?
C17 C18 N9 124(2) . . ?
C17 C16 C15 114.1(12) . . ?
C6 N1 C1 119.2(13) . . ?
C7 N4 C8 108(2) . . ?
C13 N8 C14 103(2) . . ?
C3 C2 C6 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 N3 120.0 . . ?
C6 N3 C5 120.0 . . ?
N1 C6 C2 98.3(9) . . ?
N1 C6 N3 141.4(9) . . ?
C2 C6 N2 158.2(15) . . ?
N3 C6 C2 120.0 . . ?
N3 C6 N2 81.4(15) . . ?
C1 N2 C6 120(2) . . ?
Cl2 Zn3 Cl1 122.8(12) . . ?
Cl2 Zn3 Cl3 115.9(9) . . ?
Cl1 Zn3 Cl3 115.7(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56(3)
2 0.44(3)

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

data_mo_0624_5_0m
_database_code_depnum_ccdc_archive 'CCDC 2409998'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C7 H11 Br3 N2 Zn'
_chemical_formula_sum            'C7 H11 Br3 N2 Zn'
_chemical_formula_weight         428.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7054(2)
_cell_length_b                   12.3265(3)
_cell_length_c                   12.5814(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1100(10)
_cell_angle_gamma                90.00
_cell_volume                     1194.18(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7443
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.323
_cell_measurement_theta_min      3.051
_exptl_absorpt_coefficient_mu    12.054
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1220 before and 0.0562 after correction. The Ratio of minimum to maximum transmission is 0.3116. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25754
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.31
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2034
_reflns_number_total             2457
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0257P)²+0.2487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0535
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Br2 Br 0.53264(5) 0.81825(3) 0.70761(3) 0.03403(10) Uani 1 d . . .
Br1 Br 0.01842(4) 0.81565(3) 0.66160(3) 0.03415(10) Uani 1 d . . .
Br3 Br 0.26251(5) 0.61697(3) 0.86955(3) 0.03475(10) Uani 1 d . . .
Zn1 Zn 0.27223(5) 0.71124(3) 0.70594(3) 0.02898(11) Uani 1 d . . .
N1 N 0.2041(4) 0.8028(2) 0.4263(2) 0.0317(6) Uani 1 d . . .
H1A H 0.1372 0.8044 0.4854 0.038 Uiso 1 calc . . R
H1B H 0.1377 0.7740 0.3710 0.038 Uiso 1 calc . . R
C4 C 0.3008(4) 0.5362(3) 0.4033(3) 0.0318(8) Uani 1 d . . .
H4 H 0.3288 0.5513 0.3319 0.038 Uiso 1 calc . . R
C3 C 0.3072(4) 0.6182(3) 0.4788(3) 0.0288(7) Uani 1 d . . .
C2 C 0.3579(4) 0.7314(3) 0.4482(3) 0.0314(8) Uani 1 d . . .
H2A H 0.4310 0.7635 0.5065 0.038 Uiso 1 calc . . R
H2B H 0.4282 0.7283 0.3840 0.038 Uiso 1 calc . . R
C7 C 0.2249(5) 0.4971(3) 0.6089(3) 0.0330(8) Uani 1 d . . .
H7 H 0.1981 0.4831 0.6806 0.040 Uiso 1 calc . . R
C5 C 0.2533(5) 0.4320(3) 0.4323(3) 0.0349(8) Uani 1 d . . .
H5 H 0.2477 0.3752 0.3813 0.042 Uiso 1 calc . . R
C6 C 0.2144(5) 0.4126(3) 0.5370(3) 0.0358(8) Uani 1 d . . .
H6 H 0.1810 0.3421 0.5591 0.043 Uiso 1 calc . . R
C1 C 0.2549(5) 0.9160(3) 0.3987(3) 0.0424(9) Uani 1 d . . .
H1C H 0.3278 0.9148 0.3366 0.064 Uiso 1 calc . . GR
H1D H 0.3200 0.9486 0.4591 0.064 Uiso 1 calc . . GR
H1E H 0.1503 0.9591 0.3825 0.064 Uiso 1 calc . . GR
N2 N 0.2715(3) 0.5988(2) 0.5820(2) 0.0277(6) Uani 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
Br2 Zn1 2.4007(5) . ?
Br1 Zn1 2.3900(5) . ?
Br3 Zn1 2.3674(5) . ?
Zn1 N2 2.086(3) . ?
N1 C2 1.493(4) . ?
N1 C1 1.494(4) . ?
C4 C3 1.387(5) . ?
C4 C5 1.387(5) . ?
C3 C2 1.504(5) . ?
C3 N2 1.358(4) . ?
C7 C6 1.380(5) . ?
C7 N2 1.350(4) . ?
C5 C6 1.382(5) . ?

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 Br2 112.50(2) . . ?
Br3 Zn1 Br2 108.377(19) . . ?
Br3 Zn1 Br1 114.55(2) . . ?
N2 Zn1 Br2 110.54(8) . . ?
N2 Zn1 Br1 101.77(7) . . ?
N2 Zn1 Br3 108.92(8) . . ?
C2 N1 C1 112.4(3) . . ?
C3 C4 C5 119.8(3) . . ?
C4 C3 C2 120.3(3) . . ?
N2 C3 C4 121.6(3) . . ?
N2 C3 C2 118.2(3) . . ?
N1 C2 C3 112.5(3) . . ?
N2 C7 C6 123.2(3) . . ?
C6 C5 C4 118.7(3) . . ?
C7 C6 C5 118.9(3) . . ?
C3 N2 Zn1 127.0(2) . . ?
C7 N2 Zn1 115.1(2) . . ?
C7 N2 C3 117.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_1227_6_0m_sx
_database_code_depnum_ccdc_archive 'CCDC 2413624'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Zn, C7 H12 N2'
_chemical_formula_sum            'C7 H12 Br4 N2 Zn'
_chemical_formula_weight         509.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   9.5132(5)
_cell_length_b                   14.1340(6)
_cell_length_c                   10.4282(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.0520(10)
_cell_angle_gamma                90
_cell_volume                     1360.21(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5704
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.160
_cell_measurement_theta_min      2.476
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.524
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1588 before and 0.0690 after correction. The Ratio of minimum to maximum transmission is 0.2210. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellowish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_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  0.0831
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29232
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.486
_diffrn_reflns_theta_min         2.476
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2108
_reflns_number_total             2797
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.002
_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)+(0.0255P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C7(H7), C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 1.18616(5) 0.94887(3) 0.52016(4) 0.03277(12) Uani 1 1 d . . . . .
Br3 Br 1.32335(5) 0.90497(3) 0.20344(4) 0.03355(12) Uani 1 1 d . . . . .
Br4 Br 1.10877(5) 1.13890(3) 0.23878(4) 0.03422(12) Uani 1 1 d . . . . .
Br1 Br 0.90311(5) 0.89252(3) 0.17294(4) 0.03894(13) Uani 1 1 d . . . . .
Zn1 Zn 1.12353(6) 0.96947(3) 0.28292(5) 0.03092(14) Uani 1 1 d . . . . .
N2 N 0.9545(4) 0.7613(2) 0.4641(3) 0.0323(9) Uani 1 1 d . . . . .
H2 H 0.965851 0.818819 0.497503 0.039 Uiso 1 1 calc R . . . .
N1 N 0.6202(4) 0.7629(2) 0.5193(3) 0.0336(9) Uani 1 1 d . . . . .
H1A H 0.571713 0.708277 0.491273 0.040 Uiso 1 1 calc R . . . .
H1B H 0.687429 0.749967 0.595622 0.040 Uiso 1 1 calc R . . . .
C2 C 0.6957(5) 0.7951(3) 0.4178(4) 0.0332(11) Uani 1 1 d . . . . .
H2A H 0.733137 0.859984 0.439180 0.040 Uiso 1 1 calc R . . . .
H2B H 0.626019 0.796696 0.330236 0.040 Uiso 1 1 calc R . . . .
C4 C 0.8011(5) 0.6418(3) 0.3583(4) 0.0333(10) Uani 1 1 d . . . . .
H4 H 0.706699 0.618384 0.319581 0.040 Uiso 1 1 calc R . . . .
C1 C 0.5160(5) 0.8338(3) 0.5472(4) 0.0370(11) Uani 1 1 d . . . . .
H1C H 0.446276 0.850650 0.464633 0.056 Uiso 1 1 calc GR . . . .
H1D H 0.568796 0.890562 0.585943 0.056 Uiso 1 1 calc GR . . . .
H1E H 0.464297 0.806974 0.609309 0.056 Uiso 1 1 calc GR . . . .
C3 C 0.8184(5) 0.7306(3) 0.4122(4) 0.0295(10) Uani 1 1 d . . . . .
C7 C 1.0731(5) 0.7098(3) 0.4679(4) 0.0361(11) Uani 1 1 d . . . . .
H7 H 1.166309 0.735194 0.506121 0.043 Uiso 1 1 calc R . . . .
C6 C 1.0594(5) 0.6196(3) 0.4159(4) 0.0370(11) Uani 1 1 d . . . . .
H6 H 1.142302 0.581509 0.418457 0.044 Uiso 1 1 calc R . . . .
C5 C 0.9217(5) 0.5861(3) 0.3602(4) 0.0369(11) Uani 1 1 d . . . . .
H5 H 0.909487 0.524448 0.322892 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Zn1 2.4175(6) . ?
Br3 Zn1 2.4284(7) . ?
Br4 Zn1 2.4362(7) . ?
Br1 Zn1 2.3932(7) . ?
N2 C3 1.349(6) . ?
N2 C7 1.335(6) . ?
N1 C2 1.488(5) . ?
N1 C1 1.487(5) . ?
C2 C3 1.493(6) . ?
C4 C3 1.368(6) . ?
C4 C5 1.388(6) . ?
C7 C6 1.380(6) . ?
C6 C5 1.381(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
Br2 Zn1 Br3 106.57(2) . . ?
Br2 Zn1 Br4 107.47(2) . . ?
Br3 Zn1 Br4 108.57(2) . . ?
Br1 Zn1 Br2 113.91(3) . . ?
Br1 Zn1 Br3 109.46(2) . . ?
Br1 Zn1 Br4 110.65(3) . . ?
C7 N2 C3 123.9(4) . . ?
C1 N1 C2 113.1(3) . . ?
N1 C2 C3 111.0(3) . . ?
C3 C4 C5 119.8(4) . . ?
N2 C3 C2 118.1(4) . . ?
N2 C3 C4 117.9(4) . . ?
C4 C3 C2 124.0(4) . . ?
N2 C7 C6 119.6(4) . . ?
C7 C6 C5 118.1(4) . . ?
C6 C5 C4 120.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_1128_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2413627'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Zn, 2(C6 H9 N2)'
_chemical_formula_sum            'C12 H18 Br4 N4 Zn'
_chemical_formula_weight         603.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   14.4961(6)
_cell_length_b                   7.8886(4)
_cell_length_c                   16.3790(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.194(2)
_cell_angle_gamma                90
_cell_volume                     1870.09(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5127
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.389
_cell_measurement_theta_min      2.491
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.858
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1393 before and 0.0493 after correction. The Ratio of minimum to maximum transmission is 0.2681. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull whiteish white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         2.491
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1582
_reflns_number_total             1926
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.038
_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)+(0.0287P)²+0.1102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0533
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C6(H6), C4(H4), C3(H3), C5(H5)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.56207(2) 0.41415(4) 0.64242(2) 0.03642(10) Uani 1 1 d . . . . .
Br4 Br 0.61679(2) 0.75872(4) 0.81840(2) 0.03928(10) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.58893(6) 0.750000 0.03216(12) Uani 1 2 d S T P . .
N2 N 0.39507(16) 0.1798(3) 0.53529(16) 0.0364(6) Uani 1 1 d . . . . .
H2 H 0.421106 0.245420 0.573440 0.044 Uiso 1 1 calc R . . . .
N1 N 0.27507(17) 0.1317(3) 0.62037(16) 0.0407(6) Uani 1 1 d . . . . .
H1 H 0.219276 0.091246 0.626394 0.049 Uiso 1 1 calc R . . . .
C2 C 0.31408(19) 0.1022(3) 0.55051(19) 0.0344(6) Uani 1 1 d . . . . .
C6 C 0.4375(2) 0.1612(4) 0.46465(19) 0.0384(7) Uani 1 1 d . . . . .
H6 H 0.493280 0.220532 0.456684 0.046 Uiso 1 1 calc R . . . .
C4 C 0.3190(2) -0.0262(4) 0.4185(2) 0.0415(7) Uani 1 1 d . . . . .
H4 H 0.293163 -0.099554 0.377294 0.050 Uiso 1 1 calc R . . . .
C3 C 0.2753(2) -0.0064(4) 0.4889(2) 0.0396(7) Uani 1 1 d . . . . .
H3 H 0.219235 -0.064833 0.496846 0.048 Uiso 1 1 calc R . . . .
C5 C 0.4013(2) 0.0594(4) 0.4055(2) 0.0411(7) Uani 1 1 d . . . . .
H5 H 0.431042 0.045812 0.355671 0.049 Uiso 1 1 calc R . . . .
C1 C 0.3194(2) 0.2272(4) 0.6877(2) 0.0435(7) Uani 1 1 d . . . . .
H1A H 0.332898 0.342216 0.669211 0.065 Uiso 1 1 calc GR . . . .
H1B H 0.377052 0.170864 0.706221 0.065 Uiso 1 1 calc GR . . . .
H1C H 0.277997 0.232709 0.732921 0.065 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Zn1 2.4479(4) . ?
Br4 Zn1 2.3883(4) . ?
N2 C2 1.359(4) . ?
N2 C6 1.348(4) . ?
N1 C2 1.325(4) . ?
N1 C1 1.455(4) . ?
C2 C3 1.416(4) . ?
C6 C5 1.343(4) . ?
C4 C3 1.354(4) . ?
C4 C5 1.398(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
Br2 Zn1 Br2 111.44(2) . 2_656 ?
Br4 Zn1 Br2 111.972(10) 2_656 2_656 ?
Br4 Zn1 Br2 111.973(10) . . ?
Br4 Zn1 Br2 104.928(11) 2_656 . ?
Br4 Zn1 Br2 104.928(11) . 2_656 ?
Br4 Zn1 Br4 111.77(2) . 2_656 ?
C6 N2 C2 123.2(3) . . ?
C2 N1 C1 123.6(3) . . ?
N2 C2 C3 117.0(3) . . ?
N1 C2 N2 119.6(3) . . ?
N1 C2 C3 123.4(3) . . ?
C5 C6 N2 120.4(3) . . ?
C3 C4 C5 121.2(3) . . ?
C4 C3 C2 119.4(3) . . ?
C6 C5 C4 118.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_0716cuiyibo_0m
_database_code_depnum_ccdc_archive 'CCDC 2410002'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H13 Cl3 N2 Zn'
_chemical_formula_sum            'C8 H13 Cl3 N2 Zn'
_chemical_formula_weight         308.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           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                   8.0104(2)
_cell_length_b                   11.5319(4)
_cell_length_c                   13.8196(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.6670(10)
_cell_angle_gamma                90
_cell_volume                     1229.16(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7136
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.893
_cell_measurement_theta_min      2.337
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0872 before and 0.0576 after correction. The Ratio of minimum to maximum transmission is 0.7886. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_preparation       ?
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1833
_reflns_number_total             2512
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.048
_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)+(0.0189P)²+0.8980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E)
;
_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 0.28201(4) 0.55528(3) 0.21177(3) 0.04416(13) Uani 1 1 d . . . . .
Cl2 Cl 0.21278(9) 0.41826(7) 0.08866(6) 0.0500(2) Uani 1 1 d . . . . .
Cl1 Cl 0.37279(11) 0.70955(7) 0.13862(6) 0.0612(3) Uani 1 1 d . . . . .
Cl3 Cl 0.05601(10) 0.58071(8) 0.27469(6) 0.0616(3) Uani 1 1 d . . . . .
N2 N 0.4868(3) 0.4899(2) 0.32283(17) 0.0390(6) Uani 1 1 d . . . . .
N1 N 0.6869(3) 0.8750(2) 0.40563(19) 0.0461(6) Uani 1 1 d . . . . .
H1A H 0.578265 0.903287 0.378434 0.055 Uiso 1 1 calc R . . . .
H1B H 0.707106 0.876425 0.473657 0.055 Uiso 1 1 calc R . . . .
C4 C 0.5938(3) 0.5519(3) 0.3968(2) 0.0398(7) Uani 1 1 d . . . . .
C3 C 0.5606(4) 0.6787(3) 0.4051(2) 0.0443(8) Uani 1 1 d . . . . .
H3A H 0.564194 0.697295 0.475549 0.053 Uiso 1 1 calc R . . . .
H3B H 0.443102 0.697534 0.362509 0.053 Uiso 1 1 calc R . . . .
C8 C 0.5149(4) 0.3747(3) 0.3195(2) 0.0463(8) Uani 1 1 d . . . . .
H8 H 0.437649 0.330239 0.268855 0.056 Uiso 1 1 calc R . . . .
C2 C 0.6933(4) 0.7530(3) 0.3728(2) 0.0456(8) Uani 1 1 d . . . . .
H2A H 0.810914 0.721206 0.402311 0.055 Uiso 1 1 calc R . . . .
H2B H 0.669787 0.750354 0.298699 0.055 Uiso 1 1 calc R . . . .
C7 C 0.6494(4) 0.3188(3) 0.3856(2) 0.0528(8) Uani 1 1 d . . . . .
H7 H 0.666215 0.237776 0.379862 0.063 Uiso 1 1 calc R . . . .
C5 C 0.7304(4) 0.4992(3) 0.4657(2) 0.0542(9) Uani 1 1 d . . . . .
H5 H 0.805032 0.544071 0.517233 0.065 Uiso 1 1 calc R . . . .
C6 C 0.7587(4) 0.3822(3) 0.4599(2) 0.0609(10) Uani 1 1 d . . . . .
H6 H 0.852914 0.345800 0.506936 0.073 Uiso 1 1 calc R . . . .
C1 C 0.8128(4) 0.9514(3) 0.3770(3) 0.0607(9) Uani 1 1 d . . . . .
H1C H 0.783404 0.957945 0.303654 0.091 Uiso 1 1 calc GR . . . .
H1D H 0.929514 0.918666 0.401931 0.091 Uiso 1 1 calc GR . . . .
H1E H 0.809488 1.028365 0.406454 0.091 Uiso 1 1 calc GR . . . .


_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 Cl2 2.2780(8) . ?
Zn1 Cl1 2.2611(9) . ?
Zn1 Cl3 2.2292(9) . ?
Zn1 N2 2.063(2) . ?
N2 C4 1.348(3) . ?
N2 C8 1.350(4) . ?
N1 C2 1.483(4) . ?
N1 C1 1.472(4) . ?
C4 C3 1.496(4) . ?
C4 C5 1.383(4) . ?
C3 C2 1.523(4) . ?
C8 C7 1.371(4) . ?
C7 C6 1.368(4) . ?
C5 C6 1.374(5) . ?

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 Zn1 Cl2 104.75(3) . . ?
Cl3 Zn1 Cl2 108.84(3) . . ?
Cl3 Zn1 Cl1 117.64(4) . . ?
N2 Zn1 Cl2 106.64(7) . . ?
N2 Zn1 Cl1 109.46(7) . . ?
N2 Zn1 Cl3 108.93(7) . . ?
C4 N2 Zn1 125.80(19) . . ?
C4 N2 C8 118.0(2) . . ?
C8 N2 Zn1 116.17(19) . . ?
C1 N1 C2 113.7(2) . . ?
N2 C4 C3 119.2(2) . . ?
N2 C4 C5 120.8(3) . . ?
C5 C4 C3 120.0(3) . . ?
C4 C3 C2 112.0(2) . . ?
N2 C8 C7 123.3(3) . . ?
N1 C2 C3 111.0(2) . . ?
C6 C7 C8 118.5(3) . . ?
C6 C5 C4 120.3(3) . . ?
C7 C6 C5 119.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_1227_7_0m
_database_code_depnum_ccdc_archive 'CCDC 2409996'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Zn, C7 H12 N2'
_chemical_formula_sum            'C7 H12 Cl4 N2 Zn'
_chemical_formula_weight         331.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           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                   9.3199(4)
_cell_length_b                   13.5559(6)
_cell_length_c                   10.0752(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.093(2)
_cell_angle_gamma                90
_cell_volume                     1228.99(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7743
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.445
_cell_measurement_theta_min      2.577
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.831
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0684 before and 0.0478 after correction. The Ratio of minimum to maximum transmission is 0.3804. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18659
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.444
_diffrn_reflns_theta_min         2.577
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2156
_reflns_number_total             2522
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.053
_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)+(0.0266P)²+0.3004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0533
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C5(H5), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.61963(3) 0.47085(2) 0.28088(2) 0.03065(8) Uani 1 1 d . . . . .
Cl2 Cl 0.68068(6) 0.45104(4) 0.51361(5) 0.03292(12) Uani 1 1 d . . . . .
Cl4 Cl 0.80920(6) 0.40436(4) 0.20446(5) 0.03409(13) Uani 1 1 d . . . . .
Cl3 Cl 0.60844(6) 0.63772(4) 0.24226(6) 0.03495(13) Uani 1 1 d . . . . .
Cl1 Cl 0.40584(6) 0.39521(4) 0.17310(6) 0.03941(13) Uani 1 1 d . . . . .
N2 N 0.45684(19) 0.26424(13) 0.46344(18) 0.0329(4) Uani 1 1 d . . . . .
H2 H 0.468207 0.324254 0.497878 0.040 Uiso 1 1 calc R . . . .
N1 N 0.11212(19) 0.26009(13) 0.51384(19) 0.0339(4) Uani 1 1 d . . . . .
H1A H 0.058569 0.205584 0.478777 0.041 Uiso 1 1 calc R . . . .
H1B H 0.180521 0.241933 0.592193 0.041 Uiso 1 1 calc R . . . .
C3 C 0.3179(2) 0.23092(15) 0.4084(2) 0.0291(4) Uani 1 1 d . . . . .
C4 C 0.3007(2) 0.13736(15) 0.3532(2) 0.0317(4) Uani 1 1 d . . . . .
H4 H 0.204088 0.112246 0.312544 0.038 Uiso 1 1 calc R . . . .
C2 C 0.1907(2) 0.29746(15) 0.4125(2) 0.0320(4) Uani 1 1 d . . . . .
H2A H 0.228319 0.364917 0.438615 0.038 Uiso 1 1 calc R . . . .
H2B H 0.120370 0.300656 0.320170 0.038 Uiso 1 1 calc R . . . .
C5 C 0.4248(2) 0.08003(16) 0.3574(2) 0.0353(5) Uani 1 1 d . . . . .
H5 H 0.413362 0.015440 0.319473 0.042 Uiso 1 1 calc R . . . .
C6 C 0.5653(2) 0.11666(16) 0.4165(2) 0.0367(5) Uani 1 1 d . . . . .
H6 H 0.651080 0.077555 0.421097 0.044 Uiso 1 1 calc R . . . .
C7 C 0.5782(2) 0.21044(16) 0.4682(2) 0.0370(5) Uani 1 1 d . . . . .
H7 H 0.673858 0.237462 0.507719 0.044 Uiso 1 1 calc R . . . .
C1 C 0.0106(2) 0.33520(16) 0.5481(2) 0.0373(5) Uani 1 1 d . . . . .
H1C H -0.060539 0.357198 0.463511 0.056 Uiso 1 1 calc GR . . . .
H1D H 0.068875 0.391730 0.593231 0.056 Uiso 1 1 calc GR . . . .
H1E H -0.043246 0.306063 0.610006 0.056 Uiso 1 1 calc GR . . . .


_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 Cl2 2.2802(6) . ?
Zn1 Cl4 2.2880(5) . ?
Zn1 Cl3 2.2930(5) . ?
Zn1 Cl1 2.2525(6) . ?
N2 C3 1.347(3) . ?
N2 C7 1.336(3) . ?
N1 C2 1.491(2) . ?
N1 C1 1.490(3) . ?
C3 C4 1.377(3) . ?
C3 C2 1.499(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.382(3) . ?
C6 C7 1.367(3) . ?

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
Cl2 Zn1 Cl4 106.97(2) . . ?
Cl2 Zn1 Cl3 106.19(2) . . ?
Cl4 Zn1 Cl3 109.66(2) . . ?
Cl1 Zn1 Cl2 113.24(2) . . ?
Cl1 Zn1 Cl4 108.79(2) . . ?
Cl1 Zn1 Cl3 111.83(2) . . ?
C7 N2 C3 123.08(18) . . ?
C1 N1 C2 112.39(16) . . ?
N2 C3 C4 118.27(19) . . ?
N2 C3 C2 117.99(18) . . ?
C4 C3 C2 123.73(19) . . ?
C3 C4 C5 119.7(2) . . ?
N1 C2 C3 110.34(16) . . ?
C6 C5 C4 120.1(2) . . ?
C7 C6 C5 118.5(2) . . ?
N2 C7 C6 120.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_0624_7_0m
_database_code_depnum_ccdc_archive 'CCDC 2409876'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H11 Cl3 N2 Zn'
_chemical_formula_sum            'C7 H11 Cl3 N2 Zn'
_chemical_formula_weight         294.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           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                   7.4173(2)
_cell_length_b                   12.0708(4)
_cell_length_c                   12.3184(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.9330(10)
_cell_angle_gamma                90
_cell_volume                     1101.46(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.913
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0100
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.3623.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_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  0.0291
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_min         2.364
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2029
_reflns_number_total             2260
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.078
_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)+(0.0260P)²+0.4010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E)
;
_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 0.73297(3) 0.71027(2) 0.29171(2) 0.02881(8) Uani 1 1 d . . . . .
Cl1 Cl 0.97588(6) 0.81594(4) 0.33636(4) 0.03433(12) Uani 1 1 d . . . . .
Cl2 Cl 0.47207(6) 0.80777(4) 0.28585(4) 0.03390(12) Uani 1 1 d . . . . .
Cl3 Cl 0.74666(7) 0.61764(4) 0.13584(4) 0.03553(12) Uani 1 1 d . . . . .
N2 N 0.7343(2) 0.59634(13) 0.41796(12) 0.0279(3) Uani 1 1 d . . . . .
N1 N 0.8056(2) 0.80891(13) 0.56988(13) 0.0308(4) Uani 1 1 d . . . . .
H1A H 0.875989 0.781932 0.626532 0.037 Uiso 1 1 calc R . . . .
H1B H 0.872132 0.808220 0.509811 0.037 Uiso 1 1 calc R . . . .
C3 C 0.6976(2) 0.61836(16) 0.52251(14) 0.0280(4) Uani 1 1 d . . . . .
C2 C 0.6448(3) 0.73522(16) 0.55089(15) 0.0303(4) Uani 1 1 d . . . . .
H2A H 0.566051 0.766034 0.490985 0.036 Uiso 1 1 calc R . . . .
H2B H 0.574840 0.733841 0.617198 0.036 Uiso 1 1 calc R . . . .
C4 C 0.7028(3) 0.53678(17) 0.60092(15) 0.0312(4) Uani 1 1 d . . . . .
H4 H 0.674527 0.554014 0.673351 0.037 Uiso 1 1 calc R . . . .
C5 C 0.7495(3) 0.42933(16) 0.57360(16) 0.0336(4) Uani 1 1 d . . . . .
H5 H 0.753942 0.372204 0.626716 0.040 Uiso 1 1 calc R . . . .
C6 C 0.7893(3) 0.40740(16) 0.46741(16) 0.0328(4) Uani 1 1 d . . . . .
H6 H 0.822457 0.334782 0.446411 0.039 Uiso 1 1 calc R . . . .
C1 C 0.7534(3) 0.92553(16) 0.59414(18) 0.0392(5) Uani 1 1 d . . . . .
H1C H 0.690503 0.958050 0.529867 0.059 Uiso 1 1 calc GR . . . .
H1D H 0.861979 0.968916 0.613454 0.059 Uiso 1 1 calc GR . . . .
H1E H 0.673284 0.926111 0.654998 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.7803(3) 0.49216(16) 0.39217(15) 0.0314(4) Uani 1 1 d . . . . .
H7 H 0.807590 0.476318 0.319284 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2526(5) . ?
Zn1 Cl2 2.2630(5) . ?
Zn1 Cl3 2.2287(5) . ?
Zn1 N2 2.0757(15) . ?
N2 C3 1.356(2) . ?
N2 C7 1.345(2) . ?
N1 C2 1.497(2) . ?
N1 C1 1.494(2) . ?
C3 C2 1.510(3) . ?
C3 C4 1.379(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.381(3) . ?
C6 C7 1.380(3) . ?

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 Zn1 Cl2 112.66(2) . . ?
Cl3 Zn1 Cl1 115.04(2) . . ?
Cl3 Zn1 Cl2 108.06(2) . . ?
N2 Zn1 Cl1 102.65(4) . . ?
N2 Zn1 Cl2 109.86(4) . . ?
N2 Zn1 Cl3 108.33(5) . . ?
C3 N2 Zn1 126.03(13) . . ?
C7 N2 Zn1 115.72(12) . . ?
C7 N2 C3 118.24(16) . . ?
C1 N1 C2 112.22(15) . . ?
N2 C3 C2 118.04(16) . . ?
N2 C3 C4 121.71(17) . . ?
C4 C3 C2 120.23(17) . . ?
N1 C2 C3 112.18(15) . . ?
C3 C4 C5 119.73(17) . . ?
C6 C5 C4 118.47(18) . . ?
C7 C6 C5 119.26(18) . . ?
N2 C7 C6 122.59(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_1221_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2413733'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Zn, C8 H14 N2'
_chemical_formula_sum            'C8 H14 Cl4 N2 Zn'
_chemical_formula_weight         345.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           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                   11.5216(4)
_cell_length_b                   9.1377(3)
_cell_length_c                   13.3073(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.7470(10)
_cell_angle_gamma                90
_cell_volume                     1371.66(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7370
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0097
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0954 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.3514.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellowish white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_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  0.0516
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.723
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2281
_reflns_number_total             2815
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.040
_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)+(0.0239P)²+0.3522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0560
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C8(H8), C5(H5), C7(H7), C6(H6)
2.c Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E)
;
_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
Zn1 Zn 0.25554(2) 0.13327(3) 0.85230(2) 0.03300(9) Uani 1 1 d . . . . .
Cl4 Cl 0.07316(5) 0.10818(6) 0.89351(4) 0.03560(14) Uani 1 1 d . . . . .
Cl3 Cl 0.32155(5) -0.09718(6) 0.82409(4) 0.03570(14) Uani 1 1 d . . . . .
Cl1 Cl 0.39093(5) 0.23041(7) 0.97963(4) 0.03994(15) Uani 1 1 d . . . . .
Cl2 Cl 0.22602(6) 0.26230(6) 0.70434(4) 0.04139(15) Uani 1 1 d . . . . .
N1 N 0.41210(17) 0.5052(2) 0.67936(14) 0.0352(4) Uani 1 1 d . . . . .
H1A H 0.361161 0.427954 0.670057 0.042 Uiso 1 1 calc R . . . .
H1B H 0.480231 0.475607 0.660896 0.042 Uiso 1 1 calc R . . . .
N2 N 0.11281(17) 0.7276(2) 0.44483(14) 0.0344(4) Uani 1 1 d . . . . .
H2 H 0.097161 0.634096 0.433468 0.041 Uiso 1 1 calc R . . . .
C4 C 0.1787(2) 0.7670(2) 0.53645(17) 0.0324(5) Uani 1 1 d . . . . .
C3 C 0.2278(2) 0.6474(2) 0.61053(17) 0.0341(5) Uani 1 1 d . . . . .
H3A H 0.184056 0.555222 0.590633 0.041 Uiso 1 1 calc R . . . .
H3B H 0.218439 0.674092 0.680542 0.041 Uiso 1 1 calc R . . . .
C2 C 0.3589(2) 0.6261(2) 0.60926(17) 0.0350(5) Uani 1 1 d . . . . .
H2A H 0.367731 0.603391 0.538450 0.042 Uiso 1 1 calc R . . . .
H2B H 0.402259 0.718198 0.630621 0.042 Uiso 1 1 calc R . . . .
C8 C 0.0697(2) 0.8232(3) 0.36992(18) 0.0385(6) Uani 1 1 d . . . . .
H8 H 0.024539 0.789482 0.306348 0.046 Uiso 1 1 calc R . . . .
C5 C 0.1999(2) 0.9141(3) 0.55449(18) 0.0393(6) Uani 1 1 d . . . . .
H5 H 0.244840 0.945934 0.618703 0.047 Uiso 1 1 calc R . . . .
C7 C 0.0912(2) 0.9691(3) 0.38559(18) 0.0406(6) Uani 1 1 d . . . . .
H7 H 0.062169 1.037821 0.332906 0.049 Uiso 1 1 calc R . . . .
C6 C 0.1558(2) 1.0153(3) 0.47909(19) 0.0425(6) Uani 1 1 d . . . . .
H6 H 0.169986 1.116747 0.491695 0.051 Uiso 1 1 calc R . . . .
C1 C 0.4395(2) 0.5433(3) 0.79034(18) 0.0455(6) Uani 1 1 d . . . . .
H1C H 0.503401 0.615927 0.803303 0.068 Uiso 1 1 calc GR . . . .
H1D H 0.464515 0.455147 0.830904 0.068 Uiso 1 1 calc GR . . . .
H1E H 0.368589 0.584044 0.809934 0.068 Uiso 1 1 calc GR . . . .


_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 Cl4 2.2887(6) . ?
Zn1 Cl3 2.2957(6) . ?
Zn1 Cl1 2.2397(6) . ?
Zn1 Cl2 2.2605(6) . ?
N1 C2 1.495(3) . ?
N1 C1 1.487(3) . ?
N2 C4 1.347(3) . ?
N2 C8 1.342(3) . ?
C4 C3 1.503(3) . ?
C4 C5 1.379(3) . ?
C3 C2 1.527(3) . ?
C8 C7 1.364(3) . ?
C5 C6 1.383(3) . ?
C7 C6 1.380(3) . ?

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
Cl4 Zn1 Cl3 107.35(2) . . ?
Cl1 Zn1 Cl4 112.98(2) . . ?
Cl1 Zn1 Cl3 106.52(2) . . ?
Cl1 Zn1 Cl2 114.23(2) . . ?
Cl2 Zn1 Cl4 106.16(2) . . ?
Cl2 Zn1 Cl3 109.40(2) . . ?
C1 N1 C2 115.06(18) . . ?
C8 N2 C4 123.6(2) . . ?
N2 C4 C3 117.86(19) . . ?
N2 C4 C5 117.7(2) . . ?
C5 C4 C3 124.4(2) . . ?
C4 C3 C2 109.09(18) . . ?
N1 C2 C3 111.60(18) . . ?
N2 C8 C7 119.6(2) . . ?
C4 C5 C6 120.0(2) . . ?
C8 C7 C6 119.0(2) . . ?
C7 C6 C5 120.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_1128_5_0m
_database_code_depnum_ccdc_archive 'CCDC 2413629'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C8H13Br4N2Zn
_chemical_formula_moiety         'Br4 Zn, C8 H14 N2'
_chemical_formula_sum            'C8 H14 Br4 N2 Zn'
_chemical_formula_weight         523.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   25.8746(8)
_cell_length_b                   7.9515(3)
_cell_length_c                   13.9583(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.8010(10)
_cell_angle_gamma                90
_cell_volume                     2865.49(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6857
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.360
_shelx_estimated_absorpt_T_min   0.308
_exptl_absorpt_coefficient_mu    12.842
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0077
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1137 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.2790.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1968
_exptl_crystal_preparation       'Cooled crystallization of saturated solution'
_exptl_crystal_recrystallization_method 'Transparent yellowish colored crystal'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27481
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.526
_diffrn_reflns_theta_min         2.680
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2367
_reflns_number_total             2948
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.002
_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)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0532
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C7(H7), C6(H6)
2.c Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E)
;
_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
Br4 Br 0.31238(2) -0.00740(5) 0.68218(3) 0.03392(10) Uani 1 1 d . . . . .
Br3 Br 0.32865(2) -0.27312(5) 0.45518(2) 0.03210(10) Uani 1 1 d . . . . .
Br2 Br 0.45071(2) -0.14689(5) 0.63234(3) 0.03557(10) Uani 1 1 d . . . . .
Br1 Br 0.38222(2) 0.19603(5) 0.46301(3) 0.03589(10) Uani 1 1 d . . . . .
Zn1 Zn 0.37200(2) -0.05642(5) 0.55097(3) 0.02994(11) Uani 1 1 d . . . . .
N2 N 0.41266(11) 0.2349(4) 0.7740(2) 0.0314(7) Uani 1 1 d . . . . .
H2 H 0.3877(14) 0.171(5) 0.740(3) 0.038 Uiso 1 1 d R . . . .
N1 N 0.27796(11) 0.5533(4) 0.6466(2) 0.0327(7) Uani 1 1 d . . . . .
H1A H 0.249804 0.597257 0.673354 0.039 Uiso 1 1 calc R . . . .
H1B H 0.291249 0.634837 0.609728 0.039 Uiso 1 1 calc R . . . .
C4 C 0.40826(13) 0.4024(5) 0.7587(3) 0.0300(8) Uani 1 1 d . . . . .
C5 C 0.44223(14) 0.5069(5) 0.8112(3) 0.0330(8) Uani 1 1 d . . . . .
H5 H 0.439977 0.625374 0.803415 0.040 Uiso 1 1 calc R . . . .
C8 C 0.44835(14) 0.1650(5) 0.8358(3) 0.0362(9) Uani 1 1 d . . . . .
H8 H 0.449654 0.046294 0.843394 0.043 Uiso 1 1 calc R . . . .
C7 C 0.48285(14) 0.2649(5) 0.8880(3) 0.0365(9) Uani 1 1 d . . . . .
H7 H 0.508401 0.217069 0.931800 0.044 Uiso 1 1 calc R . . . .
C2 C 0.31771(13) 0.5091(5) 0.7257(3) 0.0345(8) Uani 1 1 d . . . . .
H2A H 0.305149 0.413587 0.763259 0.041 Uiso 1 1 calc R . . . .
H2B H 0.323237 0.606354 0.769522 0.041 Uiso 1 1 calc R . . . .
C3 C 0.36852(13) 0.4620(5) 0.6840(3) 0.0361(9) Uani 1 1 d . . . . .
H3A H 0.361998 0.372215 0.635584 0.043 Uiso 1 1 calc R . . . .
H3B H 0.382204 0.561085 0.651032 0.043 Uiso 1 1 calc R . . . .
C6 C 0.47968(14) 0.4374(5) 0.8754(3) 0.0352(8) Uani 1 1 d . . . . .
H6 H 0.503295 0.508875 0.910985 0.042 Uiso 1 1 calc R . . . .
C1 C 0.26063(14) 0.4113(5) 0.5836(3) 0.0403(9) Uani 1 1 d . . . . .
H1C H 0.234341 0.451154 0.535053 0.060 Uiso 1 1 calc GR . . . .
H1D H 0.245805 0.322889 0.622231 0.060 Uiso 1 1 calc GR . . . .
H1E H 0.290278 0.366160 0.551731 0.060 Uiso 1 1 calc GR . . . .


_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
Br4 Zn1 2.5020(5) . ?
Br3 Zn1 2.4117(5) . ?
Br2 Zn1 2.3766(5) . ?
Br1 Zn1 2.3770(5) . ?
N2 C4 1.352(5) . ?
N2 C8 1.342(5) . ?
N1 C2 1.500(4) . ?
N1 C1 1.482(5) . ?
C4 C5 1.383(5) . ?
C4 C3 1.492(5) . ?
C5 C6 1.390(5) . ?
C8 C7 1.368(5) . ?
C7 C6 1.384(5) . ?
C2 C3 1.520(5) . ?

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
Br3 Zn1 Br4 103.321(18) . . ?
Br2 Zn1 Br4 104.345(19) . . ?
Br2 Zn1 Br3 113.64(2) . . ?
Br2 Zn1 Br1 112.41(2) . . ?
Br1 Zn1 Br4 109.98(2) . . ?
Br1 Zn1 Br3 112.37(2) . . ?
C8 N2 C4 123.8(3) . . ?
C1 N1 C2 115.1(3) . . ?
N2 C4 C5 117.6(3) . . ?
N2 C4 C3 118.0(3) . . ?
C5 C4 C3 124.3(3) . . ?
C4 C5 C6 119.6(4) . . ?
N2 C8 C7 119.9(4) . . ?
C8 C7 C6 118.5(4) . . ?
N1 C2 C3 110.2(3) . . ?
C4 C3 C2 112.6(3) . . ?
C7 C6 C5 120.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_0624_6_0m
_database_code_depnum_ccdc_archive 'CCDC 2413633'
loop_
_audit_author_name
_audit_author_address
'yibo cui'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H13 Br3 N2 Zn'
_chemical_formula_sum            'C8 H13 Br3 N2 Zn'
_chemical_formula_weight         442.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   8.2015(3)
_cell_length_b                   11.6705(4)
_cell_length_c                   13.9617(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.9890(10)
_cell_angle_gamma                90
_cell_volume                     1290.88(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.155
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0052
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1405 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.1884.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellowish white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_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  0.0571
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28293
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2282
_reflns_number_total             2640
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.100
_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)+(0.0831P)²+0.6475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C7(H7), C6(H6)
2.c Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.78442(6) 0.58781(4) 0.91847(4) 0.03296(17) Uani 1 1 d . . . . .
Br3 Br 0.95146(7) 0.42379(5) 0.72056(4) 0.03738(18) Uani 1 1 d . . . . .
Br1 Br 0.62292(7) 0.28138(4) 0.86272(4) 0.03905(18) Uani 1 1 d . . . . .
Zn1 Zn 0.71445(7) 0.44635(5) 0.78745(4) 0.03136(18) Uani 1 1 d . . . . .
N2 N 0.5158(5) 0.5119(3) 0.6781(3) 0.0310(9) Uani 1 1 d . . . . .
N1 N 0.3155(5) 0.1299(3) 0.6003(3) 0.0334(9) Uani 1 1 d . . . . .
H1A H 0.302789 0.124826 0.533771 0.040 Uiso 1 1 calc R . . . .
H1B H 0.419601 0.102324 0.631143 0.040 Uiso 1 1 calc R . . . .
C8 C 0.4912(7) 0.6265(4) 0.6813(3) 0.0326(10) Uani 1 1 d . . . . .
H8 H 0.567879 0.670415 0.730274 0.039 Uiso 1 1 calc R . . . .
C4 C 0.4099(6) 0.4506(4) 0.6058(3) 0.0311(10) Uani 1 1 d . . . . .
C3 C 0.4410(6) 0.3243(4) 0.5973(3) 0.0335(10) Uani 1 1 d . . . . .
H3A H 0.553502 0.304428 0.640407 0.040 Uiso 1 1 calc R . . . .
H3B H 0.440645 0.305886 0.528082 0.040 Uiso 1 1 calc R . . . .
C5 C 0.2763(7) 0.5021(5) 0.5384(4) 0.0393(12) Uani 1 1 d . . . . .
H5 H 0.202697 0.457251 0.488725 0.047 Uiso 1 1 calc R . . . .
C2 C 0.3059(6) 0.2526(4) 0.6276(4) 0.0334(10) Uani 1 1 d . . . . .
H2A H 0.321356 0.258830 0.700147 0.040 Uiso 1 1 calc R . . . .
H2B H 0.192751 0.283100 0.594446 0.040 Uiso 1 1 calc R . . . .
C7 C 0.3593(7) 0.6821(4) 0.6165(4) 0.0355(11) Uani 1 1 d . . . . .
H7 H 0.343832 0.762302 0.622098 0.043 Uiso 1 1 calc R . . . .
C6 C 0.2498(7) 0.6192(5) 0.5432(4) 0.0404(12) Uani 1 1 d . . . . .
H6 H 0.158506 0.655372 0.497146 0.049 Uiso 1 1 calc R . . . .
C1 C 0.1856(7) 0.0574(5) 0.6276(5) 0.0426(13) Uani 1 1 d . . . . .
H1C H 0.072988 0.086116 0.594185 0.064 Uiso 1 1 calc GR . . . .
H1D H 0.201077 0.060165 0.699582 0.064 Uiso 1 1 calc GR . . . .
H1E H 0.197125 -0.021830 0.607135 0.064 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Zn1 2.4203(7) . ?
Br3 Zn1 2.3788(8) . ?
Br1 Zn1 2.4047(8) . ?
Zn1 N2 2.069(4) . ?
N2 C8 1.355(7) . ?
N2 C4 1.353(6) . ?
N1 C2 1.489(6) . ?
N1 C1 1.485(7) . ?
C8 C7 1.380(7) . ?
C4 C3 1.506(7) . ?
C4 C5 1.384(7) . ?
C3 C2 1.533(7) . ?
C5 C6 1.388(8) . ?
C7 C6 1.386(8) . ?

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
Br3 Zn1 Br2 108.31(3) . . ?
Br3 Zn1 Br1 117.52(3) . . ?
Br1 Zn1 Br2 104.81(3) . . ?
N2 Zn1 Br2 107.03(11) . . ?
N2 Zn1 Br3 108.59(12) . . ?
N2 Zn1 Br1 110.06(12) . . ?
C8 N2 Zn1 115.9(3) . . ?
C4 N2 Zn1 125.8(3) . . ?
C4 N2 C8 118.3(4) . . ?
C1 N1 C2 113.2(4) . . ?
N2 C8 C7 122.7(4) . . ?
N2 C4 C3 119.2(4) . . ?
N2 C4 C5 121.4(5) . . ?
C5 C4 C3 119.5(4) . . ?
C4 C3 C2 111.3(4) . . ?
C4 C5 C6 120.1(5) . . ?
N1 C2 C3 111.4(4) . . ?
C8 C7 C6 118.9(5) . . ?
C7 C6 C5 118.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
