# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

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

data_(C7H18N2)CdBr4
_audit_block_doi                 10.5517/ccdc.csd.cc2p03rl
_database_code_depnum_ccdc_archive 'CCDC 2472769'
loop_
_audit_author_name
_audit_author_address
'Zhongliang Gong'
;Jining University
China
;
_audit_update_record             
;
2025-07-15 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2025-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7181)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H18 N2, Br4 Cd'
_chemical_formula_sum            'C7 H18 Br4 Cd N2'
_chemical_formula_weight         562.27
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        Pbca
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0323(3)
_cell_length_b                   10.1195(3)
_cell_length_c                   25.1920(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3067.40(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.817
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3996
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         2.341
_diffrn_ambient_temperature      293.15
_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_oxdiff_ac3_digest_hkl    01ed6bbb1dfe89df33b4ac4e547f09b94eeb51
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2914
_reflns_number_total             3821
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00188(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.035
_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)+(0.0124P)²+6.0507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  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 Riding coordinates:
 N1(H1A,H1B), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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
N1 N -0.9835(2) 0.2650(3) -0.56156(12) 0.0332(7) Uani 1 1 d . . . . .
H1A H -0.977547 0.341201 -0.578975 0.040 Uiso 1 1 d R U . . .
H1B H -0.993596 0.283181 -0.527325 0.040 Uiso 1 1 d R U . . .
N2 N -0.9593(2) 0.0848(3) -0.65055(11) 0.0273(6) Uani 1 1 d . . . . .
H2 H -0.965860 -0.003549 -0.634967 0.033 Uiso 1 1 d R U . . .
C1 C -1.0806(3) 0.1898(4) -0.58202(15) 0.0365(9) Uani 1 1 d . . . . .
H1C H -1.147725 0.241469 -0.577244 0.044 Uiso 1 1 calc R U . . .
H1D H -1.088646 0.108233 -0.562166 0.044 Uiso 1 1 calc R U . . .
C2 C -1.0651(3) 0.1588(4) -0.63995(15) 0.0338(8) Uani 1 1 d . . . . .
H2A H -1.127579 0.106454 -0.652220 0.041 Uiso 1 1 calc R U . . .
H2B H -1.064570 0.240710 -0.659970 0.041 Uiso 1 1 calc R U . . .
C3 C -0.8796(3) 0.1874(4) -0.56820(15) 0.0368(8) Uani 1 1 d . . . . .
H3A H -0.884344 0.106877 -0.547399 0.044 Uiso 1 1 calc R U . . .
H3B H -0.816989 0.238349 -0.555223 0.044 Uiso 1 1 calc R U . . .
C4 C -0.8612(3) 0.1527(4) -0.62612(14) 0.0331(8) Uani 1 1 d . . . . .
H4A H -0.845641 0.232951 -0.645800 0.040 Uiso 1 1 calc R U . . .
H4B H -0.796780 0.095575 -0.628999 0.040 Uiso 1 1 calc R U . . .
C5 C -0.9463(3) 0.0700(4) -0.71042(14) 0.0385(9) Uani 1 1 d . . . . .
H5A H -1.012894 0.028861 -0.724483 0.046 Uiso 1 1 calc R U . . .
H5B H -0.940510 0.157301 -0.726034 0.046 Uiso 1 1 calc R U . . .
C6 C -0.8471(3) -0.0103(4) -0.72753(15) 0.0392(9) Uani 1 1 d . . . . .
H6A H -0.842031 -0.007285 -0.765938 0.047 Uiso 1 1 calc R U . . .
H6B H -0.780555 0.030563 -0.713341 0.047 Uiso 1 1 calc R U . . .
C7 C -0.8497(4) -0.1523(4) -0.71037(18) 0.0522(11) Uani 1 1 d . . . . .
H7A H -0.842072 -0.157182 -0.672484 0.078 Uiso 1 1 calc R U . . .
H7B H -0.789525 -0.199226 -0.726865 0.078 Uiso 1 1 calc R U . . .
H7C H -0.919023 -0.191420 -0.720779 0.078 Uiso 1 1 calc R U . . .
Cd1 Cd -0.93930(2) 0.33581(3) -0.39541(2) 0.03597(8) Uani 1 1 d . . . . .
Br1 Br -1.06544(3) 0.50145(4) -0.34446(2) 0.04048(10) Uani 1 1 d . . . . .
Br2 Br -0.82847(3) 0.18885(4) -0.33232(2) 0.05030(12) Uani 1 1 d . . . . .
Br3 Br -0.84038(3) 0.46563(4) -0.46890(2) 0.04192(11) Uani 1 1 d . . . . .
Br4 Br -1.07570(3) 0.16880(4) -0.44130(2) 0.04035(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1A 0.8899 . ?
N1 H1B 0.8901 . ?
N1 C1 1.487(4) . ?
N1 C3 1.486(4) . ?
N2 H2 0.9799 . ?
N2 C2 1.501(4) . ?
N2 C4 1.498(4) . ?
N2 C5 1.524(4) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.504(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.517(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.506(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.501(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
Cd1 Br1 2.6001(5) . ?
Cd1 Br2 2.5527(5) . ?
Cd1 Br3 2.5631(5) . ?
Cd1 Br4 2.6242(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
H1A N1 H1B 108.1 . . ?
C1 N1 H1A 109.6 . . ?
C1 N1 H1B 109.5 . . ?
C3 N1 H1A 109.6 . . ?
C3 N1 H1B 109.5 . . ?
C3 N1 C1 110.5(3) . . ?
C2 N2 H2 108.4 . . ?
C2 N2 C5 108.2(3) . . ?
C4 N2 H2 108.5 . . ?
C4 N2 C2 111.5(3) . . ?
C4 N2 C5 111.8(3) . . ?
C5 N2 H2 108.3 . . ?
N1 C1 H1C 109.6 . . ?
N1 C1 H1D 109.6 . . ?
N1 C1 C2 110.3(3) . . ?
H1C C1 H1D 108.1 . . ?
C2 C1 H1C 109.6 . . ?
C2 C1 H1D 109.6 . . ?
N2 C2 C1 112.4(3) . . ?
N2 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 C4 110.7(3) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N2 C4 C3 112.7(3) . . ?
N2 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N2 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 N2 114.7(3) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.7(3) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Br1 Cd1 Br4 105.521(16) . . ?
Br2 Cd1 Br1 111.911(18) . . ?
Br2 Cd1 Br3 120.379(17) . . ?
Br2 Cd1 Br4 103.050(16) . . ?
Br3 Cd1 Br1 107.288(16) . . ?
Br3 Cd1 Br4 107.598(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 56.3(4) . . . . ?
N1 C3 C4 N2 -53.7(4) . . . . ?
N2 C5 C6 C7 63.6(5) . . . . ?
C1 N1 C3 C4 58.2(4) . . . . ?
C2 N2 C4 C3 50.0(4) . . . . ?
C2 N2 C5 C6 -176.2(3) . . . . ?
C3 N1 C1 C2 -59.6(4) . . . . ?
C4 N2 C2 C1 -51.4(4) . . . . ?
C4 N2 C5 C6 60.6(4) . . . . ?
C5 N2 C2 C1 -174.7(3) . . . . ?
C5 N2 C4 C3 171.3(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_(C7H18N2)MnBr4
_audit_block_doi                 10.5517/ccdc.csd.cc2p03qk
_database_code_depnum_ccdc_archive 'CCDC 2472768'
loop_
_audit_author_name
_audit_author_address
'Zhongliang Gong'
;Jining University
China
;
_audit_update_record             
;
2025-07-15 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2024-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H18 Br4 Mn N2'
_chemical_formula_sum            'C7 H18 Br4 Mn N2'
_chemical_formula_weight         504.81
_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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.0129(9)
_cell_length_b                   10.0635(7)
_cell_length_c                   25.1751(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3043.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6158
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.06
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.397
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    11.343
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4385
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1162 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.5880.
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    2.203
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36406
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         2.344
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1855
_reflns_number_total             2676
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.021
_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)+(0.0178P)²+5.8478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0628
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 N2(H2)
1.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 N1(H1C,H1D)
1.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.65509(5) 0.95687(6) 0.46513(2) 0.04362(16) Uani 1 1 d . . . . .
Br2 Br 0.43471(5) 0.99386(5) 0.34558(2) 0.04341(16) Uani 1 1 d . . . . .
Br3 Br 0.42327(5) 0.66941(6) 0.44065(2) 0.04378(16) Uani 1 1 d . . . . .
Br4 Br 0.66478(5) 0.68814(6) 0.33420(3) 0.05125(18) Uani 1 1 d . . . . .
Mn1 Mn 0.55441(6) 0.83015(8) 0.39510(3) 0.0361(2) Uani 1 1 d . . . . .
C1 C 0.6186(4) 0.6897(5) 0.5686(2) 0.0402(14) Uani 1 1 d . . . . .
H1A H 0.681197 0.740680 0.555276 0.048 Uiso 1 1 calc R U . . .
H1B H 0.613984 0.608133 0.548149 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6375(4) 0.6566(5) 0.6263(2) 0.0374(13) Uani 1 1 d . . . . .
H2A H 0.701971 0.599101 0.629232 0.045 Uiso 1 1 calc R U . . .
H2B H 0.653507 0.737842 0.645559 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4170(4) 0.6923(5) 0.5825(2) 0.0413(14) Uani 1 1 d . . . . .
H3A H 0.408379 0.609625 0.563096 0.050 Uiso 1 1 calc R U . . .
H3B H 0.349776 0.744369 0.577637 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4333(4) 0.6633(5) 0.6404(2) 0.0369(13) Uani 1 1 d . . . . .
H4A H 0.434453 0.746504 0.659850 0.044 Uiso 1 1 calc R U . . .
H4B H 0.370707 0.611638 0.653180 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5522(4) 0.5761(5) 0.7108(2) 0.0428(15) Uani 1 1 d . . . . .
H5A H 0.486149 0.533521 0.725041 0.051 Uiso 1 1 calc R U . . .
H5B H 0.556237 0.664530 0.725968 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6534(5) 0.4981(5) 0.7288(2) 0.0433(14) Uani 1 1 d . . . . .
H6A H 0.719586 0.541161 0.714923 0.052 Uiso 1 1 calc R U . . .
H6B H 0.657421 0.501515 0.767210 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6545(5) 0.3547(6) 0.7117(2) 0.0543(17) Uani 1 1 d . . . . .
H7A H 0.663670 0.349823 0.673837 0.081 Uiso 1 1 calc R U . . .
H7B H 0.585445 0.313447 0.721512 0.081 Uiso 1 1 calc R U . . .
H7C H 0.715013 0.309409 0.728759 0.081 Uiso 1 1 calc R U . . .
N1 N 0.5147(3) 0.7672(4) 0.56125(17) 0.0357(11) Uani 1 1 d . . . . .
H1C H 0.504544 0.783730 0.526856 0.043 Uiso 1 1 calc R U . . .
H1D H 0.520633 0.844665 0.578077 0.043 Uiso 1 1 calc R U . . .
N2 N 0.5387(3) 0.5889(4) 0.65147(15) 0.0292(10) Uani 1 1 d . . . . .
H2 H 0.531974 0.499593 0.636310 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.4894(10) . ?
Br2 Mn1 2.5171(10) . ?
Br3 Mn1 2.5325(10) . ?
Br4 Mn1 2.4802(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.508(7) . ?
C1 N1 1.483(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 N2 1.508(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.499(7) . ?
C3 N1 1.494(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N2 1.497(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.517(7) . ?
C5 N2 1.508(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.506(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N2 H2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Mn1 Br2 107.04(4) . . ?
Br1 Mn1 Br3 107.98(4) . . ?
Br2 Mn1 Br3 106.68(3) . . ?
Br4 Mn1 Br1 118.24(4) . . ?
Br4 Mn1 Br2 112.11(4) . . ?
Br4 Mn1 Br3 104.15(4) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.3(4) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C2 C1 112.7(4) . . ?
N2 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
N1 C3 C4 110.0(4) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N2 C4 C3 112.9(4) . . ?
N2 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
N2 C5 H5A 108.5 . . ?
N2 C5 H5B 108.5 . . ?
N2 C5 C6 115.2(4) . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.7(5) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 N1 C3 110.6(4) . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
C3 N1 H1C 109.5 . . ?
C3 N1 H1D 109.5 . . ?
H1C N1 H1D 108.1 . . ?
C2 N2 H2 108.4 . . ?
C4 N2 C2 111.1(4) . . ?
C4 N2 C5 108.5(4) . . ?
C4 N2 H2 108.4 . . ?
C5 N2 C2 111.8(4) . . ?
C5 N2 H2 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 N2 C4 -49.6(6) . . . . ?
C1 C2 N2 C5 -171.1(4) . . . . ?
C2 C1 N1 C3 -57.8(6) . . . . ?
C3 C4 N2 C2 51.6(6) . . . . ?
C3 C4 N2 C5 174.9(4) . . . . ?
C4 C3 N1 C1 59.0(6) . . . . ?
C6 C5 N2 C2 -59.2(6) . . . . ?
C6 C5 N2 C4 177.8(4) . . . . ?
N1 C1 C2 N2 53.4(6) . . . . ?
N1 C3 C4 N2 -56.4(6) . . . . ?
N2 C5 C6 C7 -62.7(6) . . . . ?

_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_(C7H18N2)ZnBr4
_audit_block_doi                 10.5517/ccdc.csd.cc2p03sm
_database_code_depnum_ccdc_archive 'CCDC 2472770'
loop_
_audit_author_name
_audit_author_address
'Zhongliang Gong'
;Jining University
China
;
_audit_update_record             
;
2025-07-15 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Zn, C7 H18 N2'
_chemical_formula_sum            'C7 H18 Br4 N2 Zn'
_chemical_formula_weight         515.24
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.9707(4)
_cell_length_b                   9.9680(4)
_cell_length_c                   25.0354(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2987.32(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5942
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.372
_shelx_estimated_absorpt_T_min   0.372
_exptl_absorpt_coefficient_mu    12.316
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3304
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1417 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.4431.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29409
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2403
_reflns_number_total             3700
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      0.984
_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)+(0.0449P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  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 Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 N1(H1A,H1B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.57927(5) 0.67290(5) 0.43978(2) 0.03875(15) Uani 1 1 d . . . . .
Br2 Br 0.34239(5) 0.69102(6) 0.33626(2) 0.04422(16) Uani 1 1 d . . . . .
Br3 Br 0.56522(5) 0.98666(5) 0.34675(2) 0.03805(15) Uani 1 1 d . . . . .
Br4 Br 0.34899(5) 0.94901(5) 0.46175(2) 0.03755(15) Uani 1 1 d . . . . .
Zn1 Zn 0.45067(5) 0.82711(5) 0.39524(2) 0.03202(16) Uani 1 1 d . . . . .
C1 C 0.5848(4) 0.6939(5) 0.58255(19) 0.0348(12) Uani 1 1 d . . . . .
H1C H 0.652421 0.745820 0.577222 0.042 Uiso 1 1 calc R U . . .
H1D H 0.592666 0.609833 0.563434 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3828(5) 0.6914(5) 0.5682(2) 0.0364(12) Uani 1 1 d . . . . .
H2A H 0.387332 0.608838 0.547781 0.044 Uiso 1 1 calc R U . . .
H2B H 0.320334 0.743178 0.554665 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3638(4) 0.6589(5) 0.62628(19) 0.0320(12) Uani 1 1 d . . . . .
H3A H 0.347927 0.741248 0.645483 0.038 Uiso 1 1 calc R U . . .
H3B H 0.298865 0.601169 0.629385 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5689(4) 0.6664(5) 0.64126(19) 0.0302(11) Uani 1 1 d . . . . .
H4A H 0.631769 0.614678 0.654424 0.036 Uiso 1 1 calc R U . . .
H4B H 0.567230 0.750813 0.660548 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4480(5) 0.5788(5) 0.71222(18) 0.0391(13) Uani 1 1 d . . . . .
H5A H 0.513245 0.534160 0.726830 0.047 Uiso 1 1 calc R U . . .
H5B H 0.445342 0.668324 0.727315 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3454(5) 0.5035(5) 0.7297(2) 0.0401(13) Uani 1 1 d . . . . .
H6A H 0.280157 0.548106 0.715153 0.048 Uiso 1 1 calc R U . . .
H6B H 0.340232 0.507945 0.768332 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3426(5) 0.3570(5) 0.7129(2) 0.0482(15) Uani 1 1 d . . . . .
H7A H 0.326282 0.351176 0.675421 0.072 Uiso 1 1 calc R U . . .
H7B H 0.285912 0.310732 0.732772 0.072 Uiso 1 1 calc R U . . .
H7C H 0.413960 0.316600 0.719851 0.072 Uiso 1 1 calc R U . . .
N1 N 0.4877(3) 0.7690(4) 0.56133(16) 0.0322(10) Uani 1 1 d . . . . .
H1A H 0.498342 0.786075 0.526801 0.039 Uiso 1 1 calc R U . . .
H1B H 0.481768 0.847090 0.578348 0.039 Uiso 1 1 calc R U . . .
N2 N 0.4624(3) 0.5906(4) 0.65179(14) 0.0270(9) Uani 1 1 d . . . . .
H2 H 0.469475 0.500277 0.636710 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn1 2.4446(8) . ?
Br2 Zn1 2.3875(8) . ?
Br3 Zn1 2.4255(8) . ?
Br4 Zn1 2.3939(8) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C4 1.507(6) . ?
C1 N1 1.481(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.507(7) . ?
C2 N1 1.485(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 N2 1.505(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N2 1.506(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.505(7) . ?
C5 N2 1.527(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.520(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 H2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Zn1 Br1 105.47(3) . . ?
Br2 Zn1 Br3 111.72(3) . . ?
Br2 Zn1 Br4 116.27(3) . . ?
Br3 Zn1 Br1 106.53(3) . . ?
Br4 Zn1 Br1 108.79(3) . . ?
Br4 Zn1 Br3 107.62(3) . . ?
H1C C1 H1D 108.2 . . ?
C4 C1 H1C 109.6 . . ?
C4 C1 H1D 109.6 . . ?
N1 C1 H1C 109.6 . . ?
N1 C1 H1D 109.6 . . ?
N1 C1 C4 110.1(4) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.6(4) . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N2 C3 C2 112.8(4) . . ?
N2 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C1 C4 H4A 109.3 . . ?
C1 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N2 C4 C1 111.6(4) . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C6 C5 N2 114.7(4) . . ?
N2 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C5 C6 C7 114.6(5) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 N1 C2 111.0(4) . . ?
C1 N1 H1A 109.4 . . ?
C1 N1 H1B 109.4 . . ?
C2 N1 H1A 109.4 . . ?
C2 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
C3 N2 C4 111.3(4) . . ?
C3 N2 C5 111.5(4) . . ?
C3 N2 H2 108.7 . . ?
C4 N2 C5 107.9(4) . . ?
C4 N2 H2 108.7 . . ?
C5 N2 H2 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C4 N2 C3 -52.2(5) . . . . ?
C1 C4 N2 C5 -174.9(4) . . . . ?
C2 C3 N2 C4 50.6(5) . . . . ?
C2 C3 N2 C5 171.1(4) . . . . ?
C3 C2 N1 C1 58.1(5) . . . . ?
C4 C1 N1 C2 -60.1(5) . . . . ?
C6 C5 N2 C3 58.2(6) . . . . ?
C6 C5 N2 C4 -179.3(4) . . . . ?
N1 C1 C4 N2 57.1(6) . . . . ?
N1 C2 C3 N2 -53.4(6) . . . . ?
N2 C5 C6 C7 63.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
