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

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

data_DETBR_publish
_database_code_depnum_ccdc_archive 'CCDC 2543017'
loop_
_audit_author_name
_audit_author_address
'Houcine Naili'
;Faculty of Sciences of Sfax, Tunisia
Tunisia
;
_audit_update_record             
;
2026-04-12 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_audit_creation_date             2026-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H16 N3, 3(Br)'
_chemical_formula_sum            'C4 H16 Br3 N3'
_chemical_formula_weight         345.93
_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'

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

_cell_length_a                   6.2138(5)
_cell_length_b                   19.5497(16)
_cell_length_c                   8.9715(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.211(8)
_cell_angle_gamma                90
_cell_volume                     1088.13(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6710
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.369
_cell_measurement_theta_min      3.085
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.070
_exptl_absorpt_correction_T_max  0.08500
_exptl_absorpt_correction_T_min  0.00900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -12 0.1115
2 0 12 0.1115
2 -27 0 0.2098
-2 27 0 0.2098
-3 -26 2 0.1571
-7 17 3 0.1833
7 15 0 0.1498
8 6 -6 0.1017

_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.223
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.085
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.4685
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  39.00   1.00    7.03    --   11.34  77.00 -30.00   60
  2  ω    -17.00  84.00   1.00    7.03    --   11.34  57.00 -30.00  101
  3  ω    -62.00  39.00   1.00    7.03    --   11.34 -57.00-180.00  101
  4  ω    -98.00 -35.00   1.00    7.03    --  -10.40 178.00-120.00   63
  5  ω    -43.00  31.00   1.00    7.03    --  -10.40  77.00  60.00   74
  6  ω    -13.00  86.00   1.00    7.03    --   11.34  37.00-180.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1977
_reflns_number_total             2221
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.84
_refine_diff_density_min         -1.04
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0138(12)
_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   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+7.2133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C1(H1D,H1E), C2(H2C,H2D), C3(H3D,H3E), C4(H4A,H4B)
3.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.18236(7) 0.34366(2) 0.03655(5) 0.02044(16) Uani 1 1 d . . . . .
Br2 Br 0.34182(7) 0.23927(2) 0.24856(5) 0.01848(16) Uani 1 1 d . . . . .
Br3 Br 0.83582(7) 0.53055(2) 0.29965(5) 0.01948(16) Uani 1 1 d . . . . .
N1 N 0.3116(5) 0.38664(18) 0.0113(4) 0.0169(8) Uani 1 1 d . . . . .
H1A H 0.445875 0.367883 0.016816 0.020 Uiso 1 1 calc R U . . .
H1B H 0.281969 0.403429 -0.082219 0.020 Uiso 1 1 calc R U . . .
H1C H 0.212883 0.354065 0.031646 0.020 Uiso 1 1 calc R U . . .
N2 N 0.5458(5) 0.39255(17) 0.3218(4) 0.0137(7) Uani 1 1 d . . . . .
H2A H 0.568395 0.354547 0.266218 0.016 Uiso 1 1 calc R U . . .
H2B H 0.644201 0.424542 0.297357 0.016 Uiso 1 1 calc R U . . .
N3 N 0.8422(6) 0.32187(19) 0.6646(4) 0.0187(8) Uani 1 1 d . . . . .
H3A H 0.964028 0.296072 0.674609 0.022 Uiso 1 1 calc R U . . .
H3B H 0.727758 0.296820 0.692611 0.022 Uiso 1 1 calc R U . . .
H3C H 0.857395 0.359614 0.723633 0.022 Uiso 1 1 calc R U . . .
C1 C 0.3022(7) 0.4430(2) 0.1215(5) 0.0180(9) Uani 1 1 d . . . . .
H1D H 0.163104 0.467255 0.104834 0.022 Uiso 1 1 calc R U . . .
H1E H 0.418817 0.476012 0.104055 0.022 Uiso 1 1 calc R U . . .
C2 C 0.3240(6) 0.4195(2) 0.2811(5) 0.0172(9) Uani 1 1 d . . . . .
H2C H 0.292866 0.458211 0.347577 0.021 Uiso 1 1 calc R U . . .
H2D H 0.216808 0.383086 0.296825 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5836(7) 0.3749(2) 0.4825(5) 0.0190(9) Uani 1 1 d . U . . .
H3D H 0.472326 0.342269 0.512676 0.023 Uiso 1 1 calc R U . . .
H3E H 0.574045 0.416669 0.544193 0.023 Uiso 1 1 calc R U . . .
C4 C 0.8052(7) 0.3432(2) 0.5069(5) 0.0217(10) Uani 1 1 d . . . . .
H4A H 0.817013 0.302934 0.440821 0.026 Uiso 1 1 calc R U . . .
H4B H 0.916556 0.376743 0.481201 0.026 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
N1 C1 1.483(6) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 C3 1.488(5) . ?
N2 C2 1.501(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C4 1.481(6) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
C1 C2 1.503(6) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C4 1.515(6) . ?
C3 H3D 0.9900 . ?
C3 H3E 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C3 N2 C2 114.2(3) . . ?
C3 N2 H2A 108.7 . . ?
C2 N2 H2A 108.7 . . ?
C3 N2 H2B 108.7 . . ?
C2 N2 H2B 108.7 . . ?
H2A N2 H2B 107.6 . . ?
C4 N3 H3A 109.5 . . ?
C4 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C4 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
N1 C1 C2 113.8(3) . . ?
N1 C1 H1D 108.8 . . ?
C2 C1 H1D 108.8 . . ?
N1 C1 H1E 108.8 . . ?
C2 C1 H1E 108.8 . . ?
H1D C1 H1E 107.7 . . ?
N2 C2 C1 111.8(3) . . ?
N2 C2 H2C 109.3 . . ?
C1 C2 H2C 109.3 . . ?
N2 C2 H2D 109.3 . . ?
C1 C2 H2D 109.3 . . ?
H2C C2 H2D 107.9 . . ?
N2 C3 C4 109.1(3) . . ?
N2 C3 H3D 109.9 . . ?
C4 C3 H3D 109.9 . . ?
N2 C3 H3E 109.9 . . ?
C4 C3 H3E 109.9 . . ?
H3D C3 H3E 108.3 . . ?
N3 C4 C3 110.1(4) . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?

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
C3 N2 C2 C1 174.3(4) . . . . ?
N1 C1 C2 N2 68.0(5) . . . . ?
C2 N2 C3 C4 175.5(4) . . . . ?
N2 C3 C4 N3 -177.1(3) . . . . ?

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
_geom_hbond_publ_flag
N1 H1C Br1 0.91 2.47 3.203(3) 138.1 . yes
N1 H1A Br1 0.91 2.36 3.250(3) 167.8 1_655 yes
N1 H1B Br3 0.91 2.42 3.310(4) 166.6 3_665 yes
N2 H2A Br1 0.91 2.65 3.286(4) 127.3 1_655 yes
N2 H2A Br2 0.91 2.66 3.305(3) 128.9 . yes
N2 H2B Br3 0.91 2.39 3.257(3) 159.3 . yes
N3 H3B Br2 0.91 2.58 3.453(4) 162.0 4_566 yes
N3 H3A Br2 0.91 2.50 3.372(4) 160.5 4_666 yes

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop in perfluoroether oil'
_olex2_submission_original_sample_id DETZnBr
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_DETCDBR_publish
_database_code_depnum_ccdc_archive 'CCDC 2543018'
loop_
_audit_author_name
_audit_author_address
'Houcine Naili'
;Faculty of Sciences of Sfax, Tunisia
Tunisia
;
_audit_update_record             
;
2026-04-12 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_audit_creation_date             2026-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br5 Cd, H2 O, C4 H16 N3'
_chemical_formula_sum            'C4 H18 Br5 Cd1 N3 O1'
_chemical_formula_weight         636.16
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3311(3)
_cell_length_b                   10.4970(2)
_cell_length_c                   14.6429(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.462(3)
_cell_angle_gamma                90
_cell_volume                     1487.76(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10957
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      31.1550
_cell_measurement_theta_min      2.4390
_shelx_estimated_absorpt_T_max   0.277
_shelx_estimated_absorpt_T_min   0.089
_exptl_absorpt_coefficient_mu    14.876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 11 -5 0.1068
-8 2 -12 0.1277
1 2 -1 0.1103
0 -1 1 0.0969
1 1 0 0.1389
-1 -2 1 0.1069
0 1 0 0.1376
1 -2 1 0.1060
0 1 1 0.1127
-1 2 0 0.1792
1 -2 0 0.0961
-1 1 0 0.1739
2 -2 0 0.1064
1 -1 -1 0.0850
-1 1 1 0.1356
-2 1 0 0.1486
0 -14 -7 0.0978
7 3 13 0.1592
9 -2 -19 0.0538
-10 2 19 0.0607
11 7 -13 0.0893
-10 -8 15 0.0777

_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.116
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17601
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.243
_diffrn_reflns_theta_min         2.443
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  53.00   0.50    2.52    --    8.00-120.00 -83.01   74
  2  ω      8.00  42.00   0.50    2.52    --    8.00-101.00 -33.47   68
  3  ω     10.00  54.00   0.50    2.52    --    8.00-121.00  41.35   88
  4  ω    -82.00   3.00   0.50    2.52    --   -5.37 -45.00  35.00  170
  5  ω      1.00  45.00   0.50    2.52    --    8.00-107.00  76.30   88
  6  ω    -11.00  14.00   0.50    2.52    --    8.00 -89.00-153.04   50
  7  ω    -20.00  26.00   0.50    2.52    --    6.38 -78.00-113.00   92
  8  ω    -71.00 -40.00   0.50    2.52    --    6.38 -19.00 -60.00   62
  9  ω    -71.00 -40.00   0.50    2.52    --    6.38 -19.00-150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3444
_reflns_number_total             3886
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.100a 64-bit (release 16-08-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.705
_refine_diff_density_min         -1.963
_refine_diff_density_rms         0.331
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1F,H1G)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C1(H1D,H1E), C2(H2C,H2D), C3(H3A,H3B), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 N00A(H00A,H00B,H00C), N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.31605(3) 0.41290(3) 0.41340(2) 0.00733(11) Uani 1 1 d . . . . .
Br1 Br 0.09062(5) 0.31195(4) 0.44515(3) 0.00922(13) Uani 1 1 d . . . . .
Br2 Br 0.42653(5) 0.51052(4) 0.59937(3) 0.00856(13) Uani 1 1 d . . . . .
Br3 Br 0.44145(5) 0.17212(4) 0.47680(3) 0.00904(13) Uani 1 1 d . . . . .
Br4 Br 0.22479(5) 0.33385(4) 0.22162(3) 0.01000(13) Uani 1 1 d . . . . .
Br5 Br 0.18388(5) 0.63900(4) 0.34119(3) 0.01050(13) Uani 1 1 d . . . . .
O1 O 0.5397(4) 0.2284(3) 0.7192(3) 0.0149(8) Uani 1 1 d G . . . .
H1F H 0.522724 0.262680 0.662126 0.022 Uiso 1 1 d G U . . .
H1G H 0.462092 0.210165 0.727120 0.022 Uiso 1 1 d G U . . .
N00A N 0.1331(4) 1.0392(4) 0.1547(3) 0.0110(8) Uani 1 1 d . . . . .
H00A H 0.185768 1.044770 0.116418 0.013 Uiso 1 1 calc R U . . .
H00B H 0.100745 1.117880 0.161731 0.013 Uiso 1 1 calc R U . . .
H00C H 0.060627 0.985891 0.126476 0.013 Uiso 1 1 calc R U . . .
N1 N 0.3538(4) 0.9128(4) 0.6445(3) 0.0132(9) Uani 1 1 d . . . . .
H1A H 0.411232 0.931404 0.611353 0.016 Uiso 1 1 calc R U . . .
H1B H 0.397475 0.859440 0.694879 0.016 Uiso 1 1 calc R U . . .
H1C H 0.330316 0.985969 0.668260 0.016 Uiso 1 1 calc R U . . .
N2 N 0.2231(4) 0.9311(4) 0.4143(3) 0.0075(8) Uani 1 1 d . . . . .
H2A H 0.303284 0.975871 0.439044 0.009 Uiso 1 1 calc R U . . .
H2B H 0.244986 0.849879 0.403440 0.009 Uiso 1 1 calc R U . . .
C1 C 0.2273(5) 0.8503(4) 0.5780(3) 0.0106(9) Uani 1 1 d . . . . .
H1D H 0.163918 0.833459 0.614017 0.013 Uiso 1 1 calc R U . . .
H1E H 0.252893 0.767166 0.557162 0.013 Uiso 1 1 calc R U . . .
C2 C 0.1516(5) 0.9294(5) 0.4878(3) 0.0113(10) Uani 1 1 d . . . . .
H2C H 0.057298 0.894651 0.456531 0.014 Uiso 1 1 calc R U . . .
H2D H 0.142748 1.017902 0.508114 0.014 Uiso 1 1 calc R U . . .
C3 C 0.1362(5) 0.9891(4) 0.3201(3) 0.0091(9) Uani 1 1 d . . . . .
H3A H 0.111349 1.077531 0.330842 0.011 Uiso 1 1 calc R U . . .
H3B H 0.049968 0.939596 0.291191 0.011 Uiso 1 1 calc R U . . .
C4 C 0.2179(5) 0.9888(5) 0.2518(3) 0.0113(10) Uani 1 1 d . . . . .
H4A H 0.301778 1.041876 0.279743 0.014 Uiso 1 1 calc R U . . .
H4B H 0.247587 0.900783 0.244774 0.014 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 Br1 2.7422(6) . ?
Cd1 Br2 2.7559(5) . ?
Cd1 Br5 2.7579(5) . ?
Cd1 Br4 2.7590(5) . ?
Cd1 Br3 2.8438(5) . ?
Cd1 Br2 2.8462(6) 3_666 ?
O1 H1F 0.8697 . ?
O1 H1G 0.8703 . ?
N00A C4 1.482(6) . ?
N00A H00A 0.9100 . ?
N00A H00B 0.9100 . ?
N00A H00C 0.9100 . ?
N1 C1 1.482(6) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 C3 1.488(6) . ?
N2 C2 1.503(6) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C1 C2 1.524(7) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C4 1.517(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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 Cd1 Br2 93.389(17) . . ?
Br1 Cd1 Br5 93.528(17) . . ?
Br2 Cd1 Br5 92.142(16) . . ?
Br1 Cd1 Br4 92.753(17) . . ?
Br2 Cd1 Br4 173.543(19) . . ?
Br5 Cd1 Br4 85.491(16) . . ?
Br1 Cd1 Br3 85.307(16) . . ?
Br2 Cd1 Br3 91.367(16) . . ?
Br5 Cd1 Br3 176.362(18) . . ?
Br4 Cd1 Br3 91.118(16) . . ?
Br1 Cd1 Br2 171.367(19) . 3_666 ?
Br2 Cd1 Br2 83.462(16) . 3_666 ?
Br5 Cd1 Br2 94.619(17) . 3_666 ?
Br4 Cd1 Br2 90.732(17) . 3_666 ?
Br3 Cd1 Br2 86.730(16) . 3_666 ?
Cd1 Br2 Cd1 96.538(16) . 3_666 ?
H1F O1 H1G 109.5 . . ?
C4 N00A H00A 109.5 . . ?
C4 N00A H00B 109.5 . . ?
H00A N00A H00B 109.5 . . ?
C4 N00A H00C 109.5 . . ?
H00A N00A H00C 109.5 . . ?
H00B N00A H00C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C3 N2 C2 112.4(4) . . ?
C3 N2 H2A 109.1 . . ?
C2 N2 H2A 109.1 . . ?
C3 N2 H2B 109.1 . . ?
C2 N2 H2B 109.1 . . ?
H2A N2 H2B 107.9 . . ?
N1 C1 C2 113.3(4) . . ?
N1 C1 H1D 108.9 . . ?
C2 C1 H1D 108.9 . . ?
N1 C1 H1E 108.9 . . ?
C2 C1 H1E 108.9 . . ?
H1D C1 H1E 107.7 . . ?
N2 C2 C1 113.3(4) . . ?
N2 C2 H2C 108.9 . . ?
C1 C2 H2C 108.9 . . ?
N2 C2 H2D 108.9 . . ?
C1 C2 H2D 108.9 . . ?
H2C C2 H2D 107.7 . . ?
N2 C3 C4 108.4(4) . . ?
N2 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N00A C4 C3 110.6(4) . . ?
N00A C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N00A C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?

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
C3 N2 C2 C1 170.0(4) . . . . ?
N1 C1 C2 N2 74.0(5) . . . . ?
C2 N2 C3 C4 178.9(4) . . . . ?
N2 C3 C4 N00A 176.9(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
_geom_hbond_publ_flag
O1 H1F Br2 0.87 2.82 3.432(4) 128.6 . yes
O1 H1F Br3 0.87 2.72 3.385(4) 134.7 . yes
O1 H1G Br4 0.87 2.47 3.330(4) 170.9 4_566 yes
N00A H00C Br1 0.91 2.39 3.287(4) 167.3 2 yes
N00A H00A Br2 0.91 2.65 3.441(4) 145.9 4_575 yes
N00A H00B Br4 0.91 2.60 3.282(4) 132.2 1_565 yes
N1 H1A Br3 0.91 2.56 3.325(5) 142.5 3_666 yes
N1 H1C Br4 0.91 2.44 3.343(4) 169.5 4_576 yes
N1 H1B O1 0.91 1.82 2.721(6) 168.3 2_656 yes
N2 H2A Br3 0.91 2.46 3.299(4) 154.0 1_565 yes
N2 H2B Br5 0.91 2.39 3.226(4) 152.2 . yes
C4 H4B O1 0.99 2.48 3.303(6) 140.6 3_666 yes

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id ETCdBr
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
