# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2024

####################################################################### 
# 
# 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_1-313K
_database_code_depnum_ccdc_archive 'CCDC 2282193'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 Br3 Cd N'
_chemical_formula_weight         440.30

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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                   7.6486(3)
_cell_length_b                   16.7161(8)
_cell_length_c                   9.7365(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.265(4)
_cell_angle_gamma                90
_cell_volume                     1224.93(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    313(2)
_cell_measurement_reflns_used    2893
_cell_measurement_theta_min      2.9560
_cell_measurement_theta_max      27.8570

_exptl_crystal_description       column-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.516
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      313(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7953
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.437
_diffrn_reflns_theta_max         30.984
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3048
_reflns_number_gt                2032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0955P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3048
_refine_ls_number_parameters     153
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.74189(7) 0.52588(4) 0.45014(6) 0.0628(2) Uani 1 1 d . . . . .
Br1 Br 0.60353(12) 0.55145(7) 0.67041(9) 0.0821(3) Uani 1 1 d . . . . .
Br2 Br 0.92403(10) 0.39771(5) 0.42267(9) 0.0699(3) Uani 1 1 d . . . . .
Br3 Br 0.69671(10) 0.62538(5) 0.24534(9) 0.0735(3) Uani 1 1 d . . . . .
N1 N 0.293(4) 0.6353(15) 0.0436 0.082(3) Uani 0.368(13) 1 d D U P A 2
H1 H 0.3916 0.6202 0.1176 0.099 Uiso 0.368(13) 1 calc R U P A 2
C1 C 0.019(4) 0.725(2) 0.007(3) 0.091(6) Uani 0.368(13) 1 d D U P A 2
H1A H 0.0304 0.7691 -0.0542 0.137 Uiso 0.368(13) 1 calc R U P A 2
H1B H -0.0646 0.7381 0.0656 0.137 Uiso 0.368(13) 1 calc R U P A 2
H1C H -0.0213 0.6785 -0.0480 0.137 Uiso 0.368(13) 1 calc R U P A 2
C2 C 0.198(3) 0.7074(19) 0.096(3) 0.085(3) Uani 0.368(13) 1 d D U P A 2
H2 H 0.2738 0.7548 0.0983 0.102 Uiso 0.368(13) 1 calc R U P A 2
C3 C 0.183(5) 0.684(2) 0.245(3) 0.087(6) Uani 0.368(13) 1 d D U P A 2
H3A H 0.1181 0.6347 0.2436 0.130 Uiso 0.368(13) 1 calc R U P A 2
H3B H 0.1210 0.7253 0.2856 0.130 Uiso 0.368(13) 1 calc R U P A 2
H3C H 0.2994 0.6774 0.2993 0.130 Uiso 0.368(13) 1 calc R U P A 2
C4 C 0.370(6) 0.667(2) -0.078(3) 0.080(6) Uani 0.368(13) 1 d D U P A 2
H4A H 0.2777 0.6902 -0.1452 0.120 Uiso 0.368(13) 1 calc R U P A 2
H4B H 0.4243 0.6237 -0.1201 0.120 Uiso 0.368(13) 1 calc R U P A 2
H4C H 0.4584 0.7066 -0.0450 0.120 Uiso 0.368(13) 1 calc R U P A 2
C5 C 0.180(4) 0.5661(18) 0.012(3) 0.097(5) Uani 0.368(13) 1 d D U P A 2
H5A H 0.1416 0.5479 0.0951 0.145 Uiso 0.368(13) 1 calc R U P A 2
H5B H 0.2448 0.5242 -0.0242 0.145 Uiso 0.368(13) 1 calc R U P A 2
H5C H 0.0780 0.5801 -0.0567 0.145 Uiso 0.368(13) 1 calc R U P A 2
N1' N 0.301(2) 0.6253(10) 0.0390(12) 0.082(3) Uani 0.632(13) 1 d D U P A 1
H1' H 0.3934 0.6148 0.1204 0.098 Uiso 0.632(13) 1 calc R U P A 1
C1' C -0.010(2) 0.6816(13) -0.020(2) 0.099(5) Uani 0.632(13) 1 d D U P A 1
H1'A H 0.0371 0.7227 -0.0721 0.148 Uiso 0.632(13) 1 calc R U P A 1
H1'B H -0.1065 0.7030 0.0194 0.148 Uiso 0.632(13) 1 calc R U P A 1
H1'C H -0.0525 0.6380 -0.0814 0.148 Uiso 0.632(13) 1 calc R U P A 1
C2' C 0.1352(19) 0.6517(11) 0.0963(14) 0.082(3) Uani 0.632(13) 1 d D U P A 1
H2' H 0.0894 0.6055 0.1408 0.098 Uiso 0.632(13) 1 calc R U P A 1
C3' C 0.199(3) 0.7145(12) 0.209(2) 0.100(5) Uani 0.632(13) 1 d D U P A 1
H3'A H 0.2820 0.6904 0.2828 0.151 Uiso 0.632(13) 1 calc R U P A 1
H3'B H 0.0988 0.7346 0.2454 0.151 Uiso 0.632(13) 1 calc R U P A 1
H3'C H 0.2553 0.7577 0.1687 0.151 Uiso 0.632(13) 1 calc R U P A 1
C4' C 0.371(3) 0.6913(12) -0.043(2) 0.088(5) Uani 0.632(13) 1 d D U P A 1
H4'A H 0.4733 0.6721 -0.0782 0.133 Uiso 0.632(13) 1 calc R U P A 1
H4'B H 0.4046 0.7365 0.0166 0.133 Uiso 0.632(13) 1 calc R U P A 1
H4'C H 0.2808 0.7070 -0.1198 0.133 Uiso 0.632(13) 1 calc R U P A 1
C5' C 0.273(3) 0.5505(10) -0.0384(19) 0.094(4) Uani 0.632(13) 1 d D U P A 1
H5'A H 0.2313 0.5104 0.0185 0.141 Uiso 0.632(13) 1 calc R U P A 1
H5'B H 0.3833 0.5334 -0.0631 0.141 Uiso 0.632(13) 1 calc R U P A 1
H5'C H 0.1866 0.5585 -0.1216 0.141 Uiso 0.632(13) 1 calc R U 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
Cd1 Br3 2.5722(10) . ?
Cd1 Br1 2.5906(10) . ?
Cd1 Br2 2.5951(9) . ?
Cd1 Br2 2.9269(9) 3_766 ?
Cd1 Br1 2.9873(10) 3_666 ?
Br1 Cd1 2.9872(10) 3_666 ?
Br2 Cd1 2.9269(9) 3_766 ?
N1 C5 1.44(2) . ?
N1 C4 1.508(18) . ?
N1 C2 1.54(2) . ?
N1 H1 0.9800 . ?
C1 C2 1.51(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.53(2) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1' C5' 1.455(16) . ?
N1' C4' 1.518(16) . ?
N1' C2' 1.536(18) . ?
N1' H1' 0.9800 . ?
C1' C2' 1.525(16) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C2' C3' 1.532(18) . ?
C2' H2' 0.9800 . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9600 . ?
C3' H3'C 0.9600 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Cd1 Br1 121.12(4) . . ?
Br3 Cd1 Br2 117.02(4) . . ?
Br1 Cd1 Br2 121.84(4) . . ?
Br3 Cd1 Br2 91.85(3) . 3_766 ?
Br1 Cd1 Br2 91.85(3) . 3_766 ?
Br2 Cd1 Br2 87.69(3) . 3_766 ?
Br3 Cd1 Br1 89.31(3) . 3_666 ?
Br1 Cd1 Br1 86.19(3) . 3_666 ?
Br2 Cd1 Br1 93.19(3) . 3_666 ?
Br2 Cd1 Br1 178.03(3) 3_766 3_666 ?
Cd1 Br1 Cd1 93.81(3) . 3_666 ?
Cd1 Br2 Cd1 92.31(3) . 3_766 ?
C5 N1 C4 114.6(16) . . ?
C5 N1 C2 114(3) . . ?
C4 N1 C2 105(2) . . ?
C5 N1 H1 107.8 . . ?
C4 N1 H1 107.8 . . ?
C2 N1 H1 107.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 112(3) . . ?
C1 C2 N1 113(2) . . ?
C3 C2 N1 103(2) . . ?
C1 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
N1 C2 H2 109.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5' N1' C4' 112.6(12) . . ?
C5' N1' C2' 112.5(15) . . ?
C4' N1' C2' 112.1(17) . . ?
C5' N1' H1' 106.4 . . ?
C4' N1' H1' 106.4 . . ?
C2' N1' H1' 106.4 . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C1' C2' C3' 113.8(15) . . ?
C1' C2' N1' 111.3(14) . . ?
C3' C2' N1' 106.2(14) . . ?
C1' C2' H2' 108.4 . . ?
C3' C2' H2' 108.4 . . ?
N1' C2' H2' 108.4 . . ?
C2' C3' H3'A 109.5 . . ?
C2' C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C2' C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
N1' C4' H4'A 109.5 . . ?
N1' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
N1' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
N1' C5' H5'A 109.5 . . ?
N1' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
N1' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_b N1_b C2_b C1_b -47(3) . . . . ?
C4 N1 C2 C1 78(3) . . . . ?
C5 N1 C2 C3 75(3) . . . . ?
C4 N1 C2 C3 -160(3) . . . . ?
C5' N1' C2' C1' -72(2) . . . . ?
C4' N1' C2' C1' 56(2) . . . . ?
C5' N1' C2' C3' 163.3(14) . . . . ?
C4' N1' C2' C3' -68.7(19) . . . . ?

_refine_diff_density_max         1.038
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.185

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_1-173K
_database_code_depnum_ccdc_archive 'CCDC 2282194'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 Br3 Cd N'
_chemical_formula_weight         440.30

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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                   7.5549(2)
_cell_length_b                   16.4113(6)
_cell_length_c                   9.6428(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.365(3)
_cell_angle_gamma                90
_cell_volume                     1176.06(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4774
_cell_measurement_theta_min      2.4800
_cell_measurement_theta_max      29.8120

_exptl_crystal_description       column-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    11.995
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8196
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.480
_diffrn_reflns_theta_max         30.796
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2968
_reflns_number_gt                2558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+0.8886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2968
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.25659(3) 0.47165(2) 0.54738(3) 0.02520(8) Uani 1 1 d . . . . .
Br3 Br 0.30640(5) 0.36697(2) 0.74970(4) 0.02650(10) Uani 1 1 d . . . . .
Br1 Br 0.39617(5) 0.45274(3) 0.32204(4) 0.03116(10) Uani 1 1 d . . . . .
Br2 Br 0.07703(5) 0.60392(2) 0.57955(4) 0.02835(10) Uani 1 1 d . . . . .
N1 N 0.7120(4) 0.3785(2) 0.9589(3) 0.0258(6) Uani 1 1 d . . . . .
H1 H 0.6158 0.3901 0.8756 0.031 Uiso 1 1 calc R U . . .
C1 C 1.0135(6) 0.3113(4) 1.0154(5) 0.0506(13) Uani 1 1 d . . . . .
H1A H 0.9668 0.2602 1.0468 0.076 Uiso 1 1 calc R U . . .
H1B H 1.0405 0.3490 1.0953 0.076 Uiso 1 1 calc R U . . .
H1C H 1.1236 0.3004 0.9781 0.076 Uiso 1 1 calc R U . . .
C2 C 0.8739(5) 0.3491(3) 0.9010(4) 0.0341(9) Uani 1 1 d . . . . .
H2 H 0.9301 0.3977 0.8638 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8133(6) 0.2919(3) 0.7788(5) 0.0535(14) Uani 1 1 d . . . . .
H3A H 0.7595 0.2432 0.8125 0.080 Uiso 1 1 calc R U . . .
H3B H 0.9172 0.2762 0.7368 0.080 Uiso 1 1 calc R U . . .
H3C H 0.7241 0.3194 0.7077 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6334(5) 0.3202(3) 1.0488(4) 0.0347(9) Uani 1 1 d . . . . .
H4A H 0.6110 0.2679 0.9995 0.052 Uiso 1 1 calc R U . . .
H4B H 0.5198 0.3420 1.0685 0.052 Uiso 1 1 calc R U . . .
H4C H 0.7176 0.3120 1.1376 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7506(7) 0.4576(3) 1.0364(5) 0.0452(12) Uani 1 1 d . . . . .
H5A H 0.6439 0.4750 1.0732 0.068 Uiso 1 1 calc R U . . .
H5B H 0.7816 0.4991 0.9718 0.068 Uiso 1 1 calc R U . . .
H5C H 0.8516 0.4503 1.1147 0.068 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
Cd1 Br3 2.5758(4) . ?
Cd1 Br1 2.5989(4) . ?
Cd1 Br2 2.6076(5) . ?
Cd1 Br2 2.8773(4) 3_566 ?
Cd1 Br1 2.9696(5) 3_666 ?
Br1 Cd1 2.9696(4) 3_666 ?
Br2 Cd1 2.8773(4) 3_566 ?
N1 C4 1.485(5) . ?
N1 C5 1.500(5) . ?
N1 C2 1.512(5) . ?
N1 H1 1.0000 . ?
C1 C2 1.515(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.512(6) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Cd1 Br1 121.846(17) . . ?
Br3 Cd1 Br2 118.251(16) . . ?
Br1 Cd1 Br2 119.794(17) . . ?
Br3 Cd1 Br2 91.841(14) . 3_566 ?
Br1 Cd1 Br2 92.809(14) . 3_566 ?
Br2 Cd1 Br2 88.556(14) . 3_566 ?
Br3 Cd1 Br1 87.705(13) . 3_666 ?
Br1 Cd1 Br1 86.791(13) . 3_666 ?
Br2 Cd1 Br1 92.325(14) . 3_666 ?
Br2 Cd1 Br1 179.118(15) 3_566 3_666 ?
Cd1 Br1 Cd1 93.209(13) . 3_666 ?
Cd1 Br2 Cd1 91.445(14) . 3_566 ?
C4 N1 C5 109.3(3) . . ?
C4 N1 C2 116.4(3) . . ?
C5 N1 C2 111.2(3) . . ?
C4 N1 H1 106.4 . . ?
C5 N1 H1 106.4 . . ?
C2 N1 H1 106.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.5(3) . . ?
N1 C2 C1 111.4(3) . . ?
C3 C2 C1 112.8(4) . . ?
N1 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C2 C3 77.0(4) . . . . ?
C5 N1 C2 C3 -157.0(4) . . . . ?
C4 N1 C2 C1 -48.5(5) . . . . ?
C5 N1 C2 C1 77.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Br3 1.00 2.46 3.357(3) 148.7 .

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.144

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_1-233K
_database_code_depnum_ccdc_archive 'CCDC 2282196'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 Br3 Cd N'
_chemical_formula_weight         440.30

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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                   7.6022(3)
_cell_length_b                   16.4869(7)
_cell_length_c                   9.6894(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.610(4)
_cell_angle_gamma                90
_cell_volume                     1193.67(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    746
_cell_measurement_theta_min      2.4640
_cell_measurement_theta_max      28.8690

_exptl_crystal_description       column-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.818
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8006
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.470
_diffrn_reflns_theta_max         30.755
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2998
_reflns_number_gt                2318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2998
_refine_ls_number_parameters     153
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.74277(4) 0.52735(2) 0.45184(3) 0.03770(12) Uani 1 1 d . . . . .
Br1 Br 0.60453(7) 0.54885(4) 0.67494(5) 0.04684(16) Uani 1 1 d . . . . .
Br2 Br 0.92351(6) 0.39661(3) 0.42063(5) 0.04166(15) Uani 1 1 d . . . . .
Br3 Br 0.69443(6) 0.62999(3) 0.24799(5) 0.04148(15) Uani 1 1 d . . . . .
N1 N 0.292(4) 0.6348(15) 0.0436 0.043(3) Uani 0.253(10) 1 d D U P A 2
H1 H 0.3921 0.6174 0.1168 0.051 Uiso 0.253(10) 1 calc R U P A 2
C1 C 0.018(3) 0.7192(18) 0.009(3) 0.050(5) Uani 0.253(10) 1 d D U P A 2
H1A H -0.0395 0.6679 -0.0159 0.075 Uiso 0.253(10) 1 calc R U P A 2
H1B H 0.0361 0.7465 -0.0749 0.075 Uiso 0.253(10) 1 calc R U P A 2
H1C H -0.0566 0.7519 0.0566 0.075 Uiso 0.253(10) 1 calc R U P A 2
C2 C 0.198(3) 0.7051(15) 0.105(2) 0.045(3) Uani 0.253(10) 1 d D U P A 2
H2 H 0.2711 0.7543 0.1083 0.054 Uiso 0.253(10) 1 calc R U P A 2
C3 C 0.178(5) 0.682(2) 0.253(2) 0.051(5) Uani 0.253(10) 1 d D U P A 2
H3A H 0.0859 0.6412 0.2480 0.077 Uiso 0.253(10) 1 calc R U P A 2
H3B H 0.1451 0.7286 0.3008 0.077 Uiso 0.253(10) 1 calc R U P A 2
H3C H 0.2889 0.6603 0.3023 0.077 Uiso 0.253(10) 1 calc R U P A 2
C4 C 0.373(6) 0.668(2) -0.076(3) 0.042(5) Uani 0.253(10) 1 d D U P A 2
H4A H 0.2821 0.6959 -0.1406 0.062 Uiso 0.253(10) 1 calc R U P A 2
H4B H 0.4189 0.6238 -0.1236 0.062 Uiso 0.253(10) 1 calc R U P A 2
H4C H 0.4678 0.7046 -0.0399 0.062 Uiso 0.253(10) 1 calc R U P A 2
C5 C 0.187(3) 0.5608(17) -0.007(3) 0.053(5) Uani 0.253(10) 1 d D U P A 2
H5A H 0.0835 0.5579 0.0363 0.079 Uiso 0.253(10) 1 calc R U P A 2
H5B H 0.2602 0.5135 0.0182 0.079 Uiso 0.253(10) 1 calc R U P A 2
H5C H 0.1510 0.5632 -0.1068 0.079 Uiso 0.253(10) 1 calc R U P A 2
N1' N 0.2917(13) 0.6221(5) 0.0399(5) 0.0381(15) Uani 0.747(10) 1 d D U P A 1
H1' H 0.3854 0.6112 0.1218 0.046 Uiso 0.747(10) 1 calc R U P A 1
C1' C -0.0159(13) 0.6845(7) -0.0176(12) 0.063(3) Uani 0.747(10) 1 d D U P A 1
H1'A H 0.0202 0.7371 -0.0446 0.094 Uiso 0.747(10) 1 calc R U P A 1
H1'B H -0.1265 0.6891 0.0163 0.094 Uiso 0.747(10) 1 calc R U P A 1
H1'C H -0.0320 0.6489 -0.0973 0.094 Uiso 0.747(10) 1 calc R U P A 1
C2' C 0.1279(9) 0.6503(5) 0.0980(7) 0.0414(16) Uani 0.747(10) 1 d D U P A 1
H2' H 0.0776 0.6029 0.1381 0.050 Uiso 0.747(10) 1 calc R U P A 1
C3' C 0.1887(18) 0.7103(7) 0.2162(12) 0.062(3) Uani 0.747(10) 1 d D U P A 1
H3'A H 0.2821 0.6864 0.2842 0.093 Uiso 0.747(10) 1 calc R U P A 1
H3'B H 0.0894 0.7239 0.2603 0.093 Uiso 0.747(10) 1 calc R U P A 1
H3'C H 0.2329 0.7585 0.1787 0.093 Uiso 0.747(10) 1 calc R U P A 1
C4' C 0.366(2) 0.6844(7) -0.0446(12) 0.051(3) Uani 0.747(10) 1 d D U P A 1
H4'A H 0.4758 0.6648 -0.0681 0.076 Uiso 0.747(10) 1 calc R U P A 1
H4'B H 0.3890 0.7335 0.0090 0.076 Uiso 0.747(10) 1 calc R U P A 1
H4'C H 0.2816 0.6951 -0.1292 0.076 Uiso 0.747(10) 1 calc R U P A 1
C5' C 0.2612(13) 0.5448(5) -0.0377(9) 0.054(2) Uani 0.747(10) 1 d D U P A 1
H5'A H 0.2301 0.5034 0.0232 0.081 Uiso 0.747(10) 1 calc R U P A 1
H5'B H 0.3682 0.5294 -0.0703 0.081 Uiso 0.747(10) 1 calc R U P A 1
H5'C H 0.1653 0.5514 -0.1166 0.081 Uiso 0.747(10) 1 calc R U 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
Cd1 Br3 2.5754(6) . ?
Cd1 Br1 2.5961(6) . ?
Cd1 Br2 2.6036(6) . ?
Cd1 Br2 2.8950(6) 3_766 ?
Cd1 Br1 2.9772(6) 3_666 ?
Br1 Cd1 2.9772(6) 3_666 ?
Br2 Cd1 2.8949(6) 3_766 ?
N1 C5 1.490(17) . ?
N1 C4 1.506(16) . ?
N1 C2 1.539(18) . ?
N1 H1 0.9800 . ?
C1 C2 1.526(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.518(18) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1' C5' 1.476(9) . ?
N1' C4' 1.489(9) . ?
N1' C2' 1.530(10) . ?
N1' H1' 0.9800 . ?
C1' C2' 1.522(9) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C2' C3' 1.519(11) . ?
C2' H2' 0.9800 . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9600 . ?
C3' H3'C 0.9600 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Cd1 Br1 121.77(2) . . ?
Br3 Cd1 Br2 117.31(2) . . ?
Br1 Cd1 Br2 120.86(2) . . ?
Br3 Cd1 Br2 91.884(19) . 3_766 ?
Br1 Cd1 Br2 92.450(18) . 3_766 ?
Br2 Cd1 Br2 88.187(18) . 3_766 ?
Br3 Cd1 Br1 88.301(18) . 3_666 ?
Br1 Cd1 Br1 86.387(18) . 3_666 ?
Br2 Cd1 Br1 92.84(2) . 3_666 ?
Br2 Cd1 Br1 178.732(19) 3_766 3_666 ?
Cd1 Br1 Cd1 93.612(18) . 3_666 ?
Cd1 Br2 Cd1 91.815(18) . 3_766 ?
C5 N1 C4 108.2(13) . . ?
C5 N1 C2 119(3) . . ?
C4 N1 C2 108(2) . . ?
C5 N1 H1 107.1 . . ?
C4 N1 H1 107.1 . . ?
C2 N1 H1 107.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 112(2) . . ?
C3 C2 N1 108(2) . . ?
C1 C2 N1 108(2) . . ?
C3 C2 H2 109.6 . . ?
C1 C2 H2 109.6 . . ?
N1 C2 H2 109.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5' N1' C4' 110.8(6) . . ?
C5' N1' C2' 112.8(8) . . ?
C4' N1' C2' 114.2(9) . . ?
C5' N1' H1' 106.1 . . ?
C4' N1' H1' 106.1 . . ?
C2' N1' H1' 106.1 . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C3' C2' C1' 113.0(8) . . ?
C3' C2' N1' 108.7(7) . . ?
C1' C2' N1' 111.4(7) . . ?
C3' C2' H2' 107.9 . . ?
C1' C2' H2' 107.9 . . ?
N1' C2' H2' 107.9 . . ?
C2' C3' H3'A 109.5 . . ?
C2' C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C2' C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
N1' C4' H4'A 109.5 . . ?
N1' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
N1' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
N1' C5' H5'A 109.5 . . ?
N1' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
N1' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_b N1_b C2_b C3_b 77(2) . . . . ?
C4 N1 C2 C3 -160(3) . . . . ?
C5 N1 C2 C1 -45(2) . . . . ?
C4 N1 C2 C1 79(3) . . . . ?
C5' N1' C2' C3' 159.8(7) . . . . ?
C4' N1' C2' C3' -72.5(10) . . . . ?
C5' N1' C2' C1' -75.1(9) . . . . ?
C4' N1' C2' C1' 52.6(10) . . . . ?

_refine_diff_density_max         0.880
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.157

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_1-273K
_database_code_depnum_ccdc_archive 'CCDC 2282197'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 Br3 Cd N'
_chemical_formula_weight         440.30

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   7.6240(3)
_cell_length_b                   16.5760(8)
_cell_length_c                   9.7148(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.584(4)
_cell_angle_gamma                90
_cell_volume                     1206.82(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3682
_cell_measurement_theta_min      2.4550
_cell_measurement_theta_max      28.7170

_exptl_crystal_description       column-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8136
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.457
_diffrn_reflns_theta_max         30.607
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3037
_reflns_number_gt                2278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+0.5265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3037
_refine_ls_number_parameters     153
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.74228(5) 0.52664(2) 0.45115(4) 0.04764(13) Uani 1 1 d . . . . .
Br1 Br 0.60449(7) 0.54994(4) 0.67297(6) 0.06030(18) Uani 1 1 d . . . . .
Br2 Br 0.92383(7) 0.39699(3) 0.42132(6) 0.05263(16) Uani 1 1 d . . . . .
Br3 Br 0.69506(7) 0.62784(4) 0.24650(6) 0.05402(17) Uani 1 1 d . . . . .
N1 N 0.294(4) 0.6353(14) 0.0436 0.057(3) Uani 0.312(10) 1 d D U P A 2
H1 H 0.3976 0.6199 0.1142 0.069 Uiso 0.312(10) 1 calc R U P A 2
C1 C 0.019(3) 0.7221(16) 0.009(2) 0.064(5) Uani 0.312(10) 1 d D U P A 2
H1A H 0.0274 0.7129 -0.0871 0.097 Uiso 0.312(10) 1 calc R U P A 2
H1B H -0.0129 0.7774 0.0210 0.097 Uiso 0.312(10) 1 calc R U P A 2
H1C H -0.0709 0.6874 0.0344 0.097 Uiso 0.312(10) 1 calc R U P A 2
C2 C 0.198(2) 0.7041(14) 0.1021(18) 0.060(3) Uani 0.312(10) 1 d D U P A 2
H2 H 0.2725 0.7526 0.1092 0.072 Uiso 0.312(10) 1 calc R U P A 2
C3 C 0.177(5) 0.6780(19) 0.248(2) 0.067(5) Uani 0.312(10) 1 d D U P A 2
H3A H 0.0992 0.6321 0.2412 0.101 Uiso 0.312(10) 1 calc R U P A 2
H3B H 0.1269 0.7215 0.2932 0.101 Uiso 0.312(10) 1 calc R U P A 2
H3C H 0.2917 0.6639 0.3013 0.101 Uiso 0.312(10) 1 calc R U P A 2
C4 C 0.359(6) 0.670(2) -0.079(3) 0.061(5) Uani 0.312(10) 1 d D U P A 2
H4A H 0.2620 0.6956 -0.1400 0.091 Uiso 0.312(10) 1 calc R U P A 2
H4B H 0.4062 0.6273 -0.1288 0.091 Uiso 0.312(10) 1 calc R U P A 2
H4C H 0.4511 0.7086 -0.0475 0.091 Uiso 0.312(10) 1 calc R U P A 2
C5 C 0.188(3) 0.5616(16) -0.002(3) 0.075(5) Uani 0.312(10) 1 d D U P A 2
H5A H 0.1490 0.5376 0.0768 0.112 Uiso 0.312(10) 1 calc R U P A 2
H5B H 0.2612 0.5238 -0.0412 0.112 Uiso 0.312(10) 1 calc R U P A 2
H5C H 0.0866 0.5758 -0.0718 0.112 Uiso 0.312(10) 1 calc R U P A 2
N1' N 0.2927(16) 0.6247(6) 0.0401(6) 0.0524(17) Uani 0.688(10) 1 d D U P A 1
H1' H 0.3850 0.6142 0.1225 0.063 Uiso 0.688(10) 1 calc R U P A 1
C1' C -0.0150(14) 0.6825(8) -0.0195(13) 0.077(3) Uani 0.688(10) 1 d D U P A 1
H1'A H 0.0258 0.7309 -0.0579 0.116 Uiso 0.688(10) 1 calc R U P A 1
H1'B H -0.1208 0.6941 0.0175 0.116 Uiso 0.688(10) 1 calc R U P A 1
H1'C H -0.0414 0.6424 -0.0916 0.116 Uiso 0.688(10) 1 calc R U P A 1
C2' C 0.1297(11) 0.6511(6) 0.0973(8) 0.0577(19) Uani 0.688(10) 1 d D U P A 1
H2' H 0.0820 0.6034 0.1373 0.069 Uiso 0.688(10) 1 calc R U P A 1
C3' C 0.191(2) 0.7100(8) 0.2167(14) 0.078(3) Uani 0.688(10) 1 d D U P A 1
H3'A H 0.2827 0.6854 0.2846 0.116 Uiso 0.688(10) 1 calc R U P A 1
H3'B H 0.0919 0.7241 0.2601 0.116 Uiso 0.688(10) 1 calc R U P A 1
H3'C H 0.2374 0.7579 0.1805 0.116 Uiso 0.688(10) 1 calc R U P A 1
C4' C 0.372(3) 0.6846(9) -0.0438(13) 0.065(3) Uani 0.688(10) 1 d D U P A 1
H4'A H 0.4829 0.6644 -0.0624 0.097 Uiso 0.688(10) 1 calc R U P A 1
H4'B H 0.3918 0.7343 0.0075 0.097 Uiso 0.688(10) 1 calc R U P A 1
H4'C H 0.2912 0.6939 -0.1306 0.097 Uiso 0.688(10) 1 calc R U P A 1
C5' C 0.2683(17) 0.5471(6) -0.0371(12) 0.072(3) Uani 0.688(10) 1 d D U P A 1
H5'A H 0.2401 0.5054 0.0239 0.108 Uiso 0.688(10) 1 calc R U P A 1
H5'B H 0.3764 0.5334 -0.0692 0.108 Uiso 0.688(10) 1 calc R U P A 1
H5'C H 0.1726 0.5522 -0.1160 0.108 Uiso 0.688(10) 1 calc R U 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
Cd1 Br3 2.5755(6) . ?
Cd1 Br1 2.5938(6) . ?
Cd1 Br2 2.6011(6) . ?
Cd1 Br2 2.9084(6) 3_766 ?
Cd1 Br1 2.9806(7) 3_666 ?
Br1 Cd1 2.9806(7) 3_666 ?
Br2 Cd1 2.9084(6) 3_766 ?
N1 C4 1.486(16) . ?
N1 C5 1.486(17) . ?
N1 C2 1.521(18) . ?
N1 H1 0.9800 . ?
C1 C2 1.521(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.516(17) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1' C4' 1.480(10) . ?
N1' C5' 1.483(11) . ?
N1' C2' 1.517(12) . ?
N1' H1' 0.9800 . ?
C1' C2' 1.522(11) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C2' C3' 1.522(12) . ?
C2' H2' 0.9800 . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9600 . ?
C3' H3'C 0.9600 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Cd1 Br1 121.59(3) . . ?
Br3 Cd1 Br2 117.00(2) . . ?
Br1 Cd1 Br2 121.37(3) . . ?
Br3 Cd1 Br2 91.87(2) . 3_766 ?
Br1 Cd1 Br2 92.16(2) . 3_766 ?
Br2 Cd1 Br2 87.999(19) . 3_766 ?
Br3 Cd1 Br1 88.70(2) . 3_666 ?
Br1 Cd1 Br1 86.274(19) . 3_666 ?
Br2 Cd1 Br1 93.07(2) . 3_666 ?
Br2 Cd1 Br1 178.40(2) 3_766 3_666 ?
Cd1 Br1 Cd1 93.727(19) . 3_666 ?
Cd1 Br2 Cd1 92.002(19) . 3_766 ?
C4 N1 C5 108.6(13) . . ?
C4 N1 C2 105(2) . . ?
C5 N1 C2 117(2) . . ?
C4 N1 H1 108.5 . . ?
C5 N1 H1 108.5 . . ?
C2 N1 H1 108.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 112(2) . . ?
C3 C2 N1 106.0(19) . . ?
C1 C2 N1 111.5(19) . . ?
C3 C2 H2 109.1 . . ?
C1 C2 H2 109.1 . . ?
N1 C2 H2 109.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4' N1' C5' 109.2(8) . . ?
C4' N1' C2' 116.8(12) . . ?
C5' N1' C2' 113.7(10) . . ?
C4' N1' H1' 105.4 . . ?
C5' N1' H1' 105.4 . . ?
C2' N1' H1' 105.4 . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
N1' C2' C1' 110.9(8) . . ?
N1' C2' C3' 107.9(9) . . ?
C1' C2' C3' 115.3(9) . . ?
N1' C2' H2' 107.5 . . ?
C1' C2' H2' 107.5 . . ?
C3' C2' H2' 107.5 . . ?
C2' C3' H3'A 109.5 . . ?
C2' C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C2' C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
N1' C4' H4'A 109.5 . . ?
N1' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
N1' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
N1' C5' H5'A 109.5 . . ?
N1' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
N1' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4_b N1_b C2_b C3_b -164(2) . . . . ?
C5 N1 C2 C3 75(2) . . . . ?
C4 N1 C2 C1 73(3) . . . . ?
C5 N1 C2 C1 -47(2) . . . . ?
C4' N1' C2' C1' 54.2(13) . . . . ?
C5' N1' C2' C1' -74.4(11) . . . . ?
C4' N1' C2' C3' -72.9(12) . . . . ?
C5' N1' C2' C3' 158.4(9) . . . . ?

_refine_diff_density_max         1.110
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.153

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_1-203K
_database_code_depnum_ccdc_archive 'CCDC 2282195'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 Br3 Cd N'
_chemical_formula_weight         440.30

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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                   7.5782(2)
_cell_length_b                   16.4426(6)
_cell_length_c                   9.6674(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.513(3)
_cell_angle_gamma                90
_cell_volume                     1184.39(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    367
_cell_measurement_theta_min      2.9780
_cell_measurement_theta_max      29.9360

_exptl_crystal_description       column-shaped
_exptl_crystal_density_meas      colorless
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.910
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7976
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         30.723
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2976
_reflns_number_gt                2477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.1016P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2976
_refine_ls_number_parameters     153
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.74310(3) 0.52783(2) 0.45231(3) 0.03121(9) Uani 1 1 d . . . . .
Br1 Br 0.60427(5) 0.54797(3) 0.67648(4) 0.03860(12) Uani 1 1 d . . . . .
Br2 Br 0.92329(5) 0.39632(2) 0.42043(4) 0.03483(11) Uani 1 1 d . . . . .
Br3 Br 0.69404(5) 0.63160(2) 0.24913(4) 0.03363(11) Uani 1 1 d . . . . .
N1 N 0.290(5) 0.6344(17) 0.0436 0.036(3) Uani 0.176(8) 1 d D U P A 2
H1 H 0.3923 0.6180 0.1154 0.043 Uiso 0.176(8) 1 calc R U P A 2
C1 C 0.016(3) 0.7177(19) 0.012(3) 0.036(5) Uani 0.176(8) 1 d D U P A 2
H1A H 0.0317 0.7445 -0.0729 0.054 Uiso 0.176(8) 1 calc R U P A 2
H1B H -0.0575 0.7507 0.0608 0.054 Uiso 0.176(8) 1 calc R U P A 2
H1C H -0.0409 0.6660 -0.0101 0.054 Uiso 0.176(8) 1 calc R U P A 2
C2 C 0.197(3) 0.7049(16) 0.105(2) 0.036(3) Uani 0.176(8) 1 d D U P A 2
H2 H 0.2696 0.7545 0.1093 0.043 Uiso 0.176(8) 1 calc R U P A 2
C3 C 0.173(5) 0.680(2) 0.251(3) 0.045(6) Uani 0.176(8) 1 d D U P A 2
H3A H 0.0847 0.6373 0.2439 0.067 Uiso 0.176(8) 1 calc R U P A 2
H3B H 0.1330 0.7258 0.2985 0.067 Uiso 0.176(8) 1 calc R U P A 2
H3C H 0.2848 0.6606 0.3032 0.067 Uiso 0.176(8) 1 calc R U P A 2
C4 C 0.364(9) 0.670(3) -0.075(4) 0.034(6) Uani 0.176(8) 1 d D U P A 2
H4A H 0.2674 0.6924 -0.1432 0.051 Uiso 0.176(8) 1 calc R U P A 2
H4B H 0.4243 0.6289 -0.1185 0.051 Uiso 0.176(8) 1 calc R U P A 2
H4C H 0.4468 0.7128 -0.0403 0.051 Uiso 0.176(8) 1 calc R U P A 2
C5 C 0.187(4) 0.559(2) -0.005(3) 0.047(5) Uani 0.176(8) 1 d D U P A 2
H5A H 0.1310 0.5383 0.0695 0.071 Uiso 0.176(8) 1 calc R U P A 2
H5B H 0.2668 0.5187 -0.0304 0.071 Uiso 0.176(8) 1 calc R U P A 2
H5C H 0.0959 0.5713 -0.0852 0.071 Uiso 0.176(8) 1 calc R U P A 2
N1' N 0.2896(10) 0.6214(3) 0.0407(4) 0.0309(11) Uani 0.824(8) 1 d D U P A 1
H1' H 0.3830 0.6101 0.1229 0.037 Uiso 0.824(8) 1 calc R U P A 1
C1' C -0.0154(9) 0.6864(5) -0.0174(8) 0.0536(19) Uani 0.824(8) 1 d D U P A 1
H1'A H 0.0286 0.7360 -0.0508 0.080 Uiso 0.824(8) 1 calc R U P A 1
H1'B H -0.1226 0.6973 0.0192 0.080 Uiso 0.824(8) 1 calc R U P A 1
H1'C H -0.0418 0.6483 -0.0936 0.080 Uiso 0.824(8) 1 calc R U P A 1
C2' C 0.1261(6) 0.6507(3) 0.0980(5) 0.0344(12) Uani 0.824(8) 1 d D U P A 1
H2' H 0.0732 0.6035 0.1369 0.041 Uiso 0.824(8) 1 calc R U P A 1
C3' C 0.1890(11) 0.7097(5) 0.2186(8) 0.0522(19) Uani 0.824(8) 1 d D U P A 1
H3'A H 0.2784 0.6839 0.2878 0.078 Uiso 0.824(8) 1 calc R U P A 1
H3'B H 0.0888 0.7252 0.2609 0.078 Uiso 0.824(8) 1 calc R U P A 1
H3'C H 0.2394 0.7572 0.1831 0.078 Uiso 0.824(8) 1 calc R U P A 1
C4' C 0.3670(18) 0.6818(7) -0.0452(8) 0.043(2) Uani 0.824(8) 1 d D U P A 1
H4'A H 0.4777 0.6613 -0.0662 0.064 Uiso 0.824(8) 1 calc R U P A 1
H4'B H 0.3891 0.7318 0.0063 0.064 Uiso 0.824(8) 1 calc R U P A 1
H4'C H 0.2841 0.6914 -0.1313 0.064 Uiso 0.824(8) 1 calc R U P A 1
C5' C 0.2554(10) 0.5431(4) -0.0372(7) 0.0465(15) Uani 0.824(8) 1 d D U P A 1
H5'A H 0.2303 0.5014 0.0259 0.070 Uiso 0.824(8) 1 calc R U P A 1
H5'B H 0.3595 0.5283 -0.0752 0.070 Uiso 0.824(8) 1 calc R U P A 1
H5'C H 0.1544 0.5492 -0.1124 0.070 Uiso 0.824(8) 1 calc R U 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
Cd1 Br3 2.5770(5) . ?
Cd1 Br1 2.5971(5) . ?
Cd1 Br2 2.6056(5) . ?
Cd1 Br2 2.8854(5) 3_766 ?
Cd1 Br1 2.9728(5) 3_666 ?
Br1 Cd1 2.9728(5) 3_666 ?
Br2 Cd1 2.8854(5) 3_766 ?
N1 C4 1.487(17) . ?
N1 C5 1.497(18) . ?
N1 C2 1.532(18) . ?
N1 H1 0.9800 . ?
C1 C2 1.510(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.513(18) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1' C4' 1.483(7) . ?
N1' C5' 1.489(7) . ?
N1' C2' 1.525(8) . ?
N1' H1' 0.9800 . ?
C1' C2' 1.517(7) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C2' C3' 1.524(8) . ?
C2' H2' 0.9800 . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9600 . ?
C3' H3'C 0.9600 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Cd1 Br1 121.839(18) . . ?
Br3 Cd1 Br2 117.722(17) . . ?
Br1 Cd1 Br2 120.351(18) . . ?
Br3 Cd1 Br2 91.841(15) . 3_766 ?
Br1 Cd1 Br2 92.633(14) . 3_766 ?
Br2 Cd1 Br2 88.385(14) . 3_766 ?
Br3 Cd1 Br1 87.984(14) . 3_666 ?
Br1 Cd1 Br1 86.580(14) . 3_666 ?
Br2 Cd1 Br1 92.616(15) . 3_666 ?
Br2 Cd1 Br1 178.947(16) 3_766 3_666 ?
Cd1 Br1 Cd1 93.421(14) . 3_666 ?
Cd1 Br2 Cd1 91.617(14) . 3_766 ?
C4 N1 C5 109.6(15) . . ?
C4 N1 C2 105(3) . . ?
C5 N1 C2 120(3) . . ?
C4 N1 H1 107.1 . . ?
C5 N1 H1 107.1 . . ?
C2 N1 H1 107.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 110(2) . . ?
C1 C2 N1 108(2) . . ?
C3 C2 N1 107(2) . . ?
C1 C2 H2 110.6 . . ?
C3 C2 H2 110.6 . . ?
N1 C2 H2 110.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4' N1' C5' 110.2(5) . . ?
C4' N1' C2' 114.9(8) . . ?
C5' N1' C2' 112.3(6) . . ?
C4' N1' H1' 106.2 . . ?
C5' N1' H1' 106.2 . . ?
C2' N1' H1' 106.2 . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C1' C2' C3' 113.4(5) . . ?
C1' C2' N1' 111.5(5) . . ?
C3' C2' N1' 108.6(5) . . ?
C1' C2' H2' 107.7 . . ?
C3' C2' H2' 107.7 . . ?
N1' C2' H2' 107.7 . . ?
C2' C3' H3'A 109.5 . . ?
C2' C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C2' C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
N1' C4' H4'A 109.5 . . ?
N1' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
N1' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
N1' C5' H5'A 109.5 . . ?
N1' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
N1' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4_b N1_b C2_b C1_b 80(4) . . . . ?
C5 N1 C2 C1 -44(3) . . . . ?
C4 N1 C2 C3 -162(3) . . . . ?
C5 N1 C2 C3 74(3) . . . . ?
C4' N1' C2' C1' 51.4(7) . . . . ?
C5' N1' C2' C1' -75.7(6) . . . . ?
C4' N1' C2' C3' -74.3(7) . . . . ?
C5' N1' C2' C3' 158.6(5) . . . . ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.151

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_1-293K
_database_code_depnum_ccdc_archive 'CCDC 2282198'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 Br3 Cd N'
_chemical_formula_weight         440.30

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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                   7.6369(3)
_cell_length_b                   16.6462(8)
_cell_length_c                   9.7245(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.518(4)
_cell_angle_gamma                90
_cell_volume                     1215.46(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3191
_cell_measurement_theta_min      2.4500
_cell_measurement_theta_max      27.8880

_exptl_crystal_description       column-shaped
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.406
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8180
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         30.678
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3034
_reflns_number_gt                2230
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+1.5147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3034
_refine_ls_number_parameters     153
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.74209(5) 0.52634(3) 0.45069(4) 0.05479(15) Uani 1 1 d . . . . .
Br1 Br 0.60429(9) 0.55068(5) 0.67183(7) 0.0703(2) Uani 1 1 d . . . . .
Br2 Br 0.92390(8) 0.39733(4) 0.42189(6) 0.06056(19) Uani 1 1 d . . . . .
Br3 Br 0.69572(8) 0.62657(4) 0.24581(6) 0.06311(19) Uani 1 1 d . . . . .
N1 N 0.290(4) 0.6343(13) 0.0436 0.069(3) Uani 0.355(11) 1 d D U P A 2
H1 H 0.3914 0.6182 0.1156 0.083 Uiso 0.355(11) 1 calc R U P A 2
C1 C 0.020(3) 0.7231(17) 0.009(3) 0.080(5) Uani 0.355(11) 1 d D U P A 2
H1A H 0.0340 0.7277 -0.0870 0.120 Uiso 0.355(11) 1 calc R U P A 2
H1B H -0.0283 0.7723 0.0376 0.120 Uiso 0.355(11) 1 calc R U P A 2
H1C H -0.0598 0.6797 0.0178 0.120 Uiso 0.355(11) 1 calc R U P A 2
C2 C 0.201(2) 0.7069(15) 0.1010(19) 0.074(3) Uani 0.355(11) 1 d D U P A 2
H2 H 0.2773 0.7545 0.1060 0.089 Uiso 0.355(11) 1 calc R U P A 2
C3 C 0.178(4) 0.6811(19) 0.247(2) 0.076(5) Uani 0.355(11) 1 d D U P A 2
H3A H 0.0960 0.6368 0.2394 0.115 Uiso 0.355(11) 1 calc R U P A 2
H3B H 0.1313 0.7252 0.2926 0.115 Uiso 0.355(11) 1 calc R U P A 2
H3C H 0.2906 0.6650 0.2998 0.115 Uiso 0.355(11) 1 calc R U P A 2
C4 C 0.364(6) 0.6679(19) -0.076(3) 0.072(5) Uani 0.355(11) 1 d D U P A 2
H4A H 0.2727 0.6965 -0.1374 0.108 Uiso 0.355(11) 1 calc R U P A 2
H4B H 0.4081 0.6249 -0.1262 0.108 Uiso 0.355(11) 1 calc R U P A 2
H4C H 0.4604 0.7040 -0.0411 0.108 Uiso 0.355(11) 1 calc R U P A 2
C5 C 0.185(3) 0.5630(15) 0.002(3) 0.087(5) Uani 0.355(11) 1 d D U P A 2
H5A H 0.1045 0.5541 0.0651 0.130 Uiso 0.355(11) 1 calc R U P A 2
H5B H 0.2629 0.5175 0.0037 0.130 Uiso 0.355(11) 1 calc R U P A 2
H5C H 0.1191 0.5701 -0.0913 0.130 Uiso 0.355(11) 1 calc R U P A 2
N1' N 0.296(2) 0.6250(8) 0.0391(8) 0.066(2) Uani 0.645(11) 1 d D U P A 1
H1' H 0.3890 0.6149 0.1209 0.079 Uiso 0.645(11) 1 calc R U P A 1
C1' C -0.0117(17) 0.6810(10) -0.0220(15) 0.088(4) Uani 0.645(11) 1 d D U P A 1
H1'A H 0.0356 0.7241 -0.0698 0.131 Uiso 0.645(11) 1 calc R U P A 1
H1'B H -0.1124 0.7000 0.0150 0.131 Uiso 0.645(11) 1 calc R U P A 1
H1'C H -0.0482 0.6379 -0.0863 0.131 Uiso 0.645(11) 1 calc R U P A 1
C2' C 0.1316(14) 0.6509(8) 0.0977(10) 0.070(2) Uani 0.645(11) 1 d D U P A 1
H2' H 0.0849 0.6038 0.1395 0.084 Uiso 0.645(11) 1 calc R U P A 1
C3' C 0.193(3) 0.7121(9) 0.2134(17) 0.089(4) Uani 0.645(11) 1 d D U P A 1
H3'A H 0.2935 0.6911 0.2769 0.133 Uiso 0.645(11) 1 calc R U P A 1
H3'B H 0.0974 0.7225 0.2631 0.133 Uiso 0.645(11) 1 calc R U P A 1
H3'C H 0.2258 0.7611 0.1729 0.133 Uiso 0.645(11) 1 calc R U P A 1
C4' C 0.370(3) 0.6875(10) -0.0446(17) 0.079(4) Uani 0.645(11) 1 d D U P A 1
H4'A H 0.4777 0.6676 -0.0707 0.118 Uiso 0.645(11) 1 calc R U P A 1
H4'B H 0.3963 0.7353 0.0105 0.118 Uiso 0.645(11) 1 calc R U P A 1
H4'C H 0.2849 0.6996 -0.1273 0.118 Uiso 0.645(11) 1 calc R U P A 1
C5' C 0.273(2) 0.5496(7) -0.0376(13) 0.079(3) Uani 0.645(11) 1 d D U P A 1
H5'A H 0.2247 0.5099 0.0168 0.119 Uiso 0.645(11) 1 calc R U P A 1
H5'B H 0.3862 0.5316 -0.0553 0.119 Uiso 0.645(11) 1 calc R U P A 1
H5'C H 0.1928 0.5574 -0.1248 0.119 Uiso 0.645(11) 1 calc R U 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
Cd1 Br3 2.5732(7) . ?
Cd1 Br1 2.5928(7) . ?
Cd1 Br2 2.6000(7) . ?
Cd1 Br2 2.9159(7) 3_766 ?
Cd1 Br1 2.9851(8) 3_666 ?
Br1 Cd1 2.9850(8) 3_666 ?
Br2 Cd1 2.9159(7) 3_766 ?
N1 C5 1.450(18) . ?
N1 C4 1.491(16) . ?
N1 C2 1.541(18) . ?
N1 H1 0.9800 . ?
C1 C2 1.529(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.521(18) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1' C5' 1.455(13) . ?
N1' C4' 1.495(12) . ?
N1' C2' 1.531(14) . ?
N1' H1' 0.9800 . ?
C1' C2' 1.530(13) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C2' C3' 1.525(15) . ?
C2' H2' 0.9800 . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9600 . ?
C3' H3'C 0.9600 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Cd1 Br1 121.44(3) . . ?
Br3 Cd1 Br2 116.93(3) . . ?
Br1 Cd1 Br2 121.60(3) . . ?
Br3 Cd1 Br2 91.87(2) . 3_766 ?
Br1 Cd1 Br2 92.03(2) . 3_766 ?
Br2 Cd1 Br2 87.86(2) . 3_766 ?
Br3 Cd1 Br1 89.01(2) . 3_666 ?
Br1 Cd1 Br1 86.21(2) . 3_666 ?
Br2 Cd1 Br1 93.09(2) . 3_666 ?
Br2 Cd1 Br1 178.24(2) 3_766 3_666 ?
Cd1 Br1 Cd1 93.79(2) . 3_666 ?
Cd1 Br2 Cd1 92.13(2) . 3_766 ?
C5 N1 C4 111.0(14) . . ?
C5 N1 C2 119(2) . . ?
C4 N1 C2 104(2) . . ?
C5 N1 H1 107.4 . . ?
C4 N1 H1 107.4 . . ?
C2 N1 H1 107.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 110(2) . . ?
C3 C2 N1 104.6(19) . . ?
C1 C2 N1 110(2) . . ?
C3 C2 H2 110.6 . . ?
C1 C2 H2 110.6 . . ?
N1 C2 H2 110.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5' N1' C4' 110.1(10) . . ?
C5' N1' C2' 113.8(12) . . ?
C4' N1' C2' 115.2(14) . . ?
C5' N1' H1' 105.6 . . ?
C4' N1' H1' 105.6 . . ?
C2' N1' H1' 105.6 . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C3' C2' C1' 115.0(12) . . ?
C3' C2' N1' 107.5(11) . . ?
C1' C2' N1' 109.2(10) . . ?
C3' C2' H2' 108.3 . . ?
C1' C2' H2' 108.3 . . ?
N1' C2' H2' 108.3 . . ?
C2' C3' H3'A 109.5 . . ?
C2' C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C2' C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
N1' C4' H4'A 109.5 . . ?
N1' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
N1' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
N1' C5' H5'A 109.5 . . ?
N1' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
N1' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_b N1_b C2_b C3_b 73(2) . . . . ?
C4 N1 C2 C3 -163(2) . . . . ?
C5 N1 C2 C1 -45(2) . . . . ?
C4 N1 C2 C1 79(3) . . . . ?
C5' N1' C2' C3' 160.9(11) . . . . ?
C4' N1' C2' C3' -70.6(15) . . . . ?
C5' N1' C2' C1' -73.7(14) . . . . ?
C4' N1' C2' C1' 54.8(16) . . . . ?

_refine_diff_density_max         1.050
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.162

_shelxl_version_number           2014-3



