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

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

data_240328_hmr_179_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2349881'
loop_
_audit_author_name
_audit_author_address
'Yuyin Wang'
;Jining University
China
;
_audit_update_record             
;
2025-12-12 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_audit_creation_date             2025-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H18 N4, Br4 Cd, H2 O'
_chemical_formula_sum            'C10 H20 Br4 Cd N4 O'
_chemical_formula_weight         644.34
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2931(6)
_cell_length_b                   25.7784(19)
_cell_length_c                   9.0582(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.806(2)
_cell_angle_gamma                90
_cell_volume                     1935.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.202
_shelx_estimated_absorpt_T_min   0.165
_exptl_absorpt_coefficient_mu    9.386
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1510 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.5089.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.253
_diffrn_reflns_theta_min         2.384
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3483
_reflns_number_total             4750
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.021
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+4.1646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O012(H01D,H01E)
2.b Ternary CH refined with riding coordinates:
 N00E(H00E)
2.c Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00L(H00C,H00D), C00P(H00F,H00G), C00U(H00H,H00I)
2.d Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00W(H00W), C010(H010)
2.e Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), 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
N00B N 0.9022(4) 0.83848(15) 0.9799(4) 0.0376(8) Uani 1 1 d . . . . .
N00E N 0.7384(4) 0.76227(15) 0.7975(4) 0.0368(8) Uani 1 1 d . . . . .
H00E H 0.646827 0.783831 0.764529 0.044 Uiso 1 1 calc R U . . .
N00G N 0.9044(6) 0.95453(17) 1.2191(5) 0.0485(10) Uani 1 1 d . . . . .
C00J C 0.7398(6) 0.7602(2) 0.9630(5) 0.0425(11) Uani 1 1 d . . . . .
H00A H 0.830095 0.739244 0.998488 0.051 Uiso 1 1 calc R U . . .
H00B H 0.641285 0.743976 0.994880 0.051 Uiso 1 1 calc R U . . .
C00L C 0.7535(6) 0.8136(2) 1.0280(5) 0.0428(11) Uani 1 1 d . . . . .
H00C H 0.660882 0.834207 0.996274 0.051 Uiso 1 1 calc R U . . .
H00D H 0.754977 0.811409 1.134902 0.051 Uiso 1 1 calc R U . . .
C00N C 0.9463(6) 0.88525(18) 1.0516(5) 0.0388(10) Uani 1 1 d . . . . .
C00P C 0.8901(6) 0.7883(2) 0.7495(5) 0.0439(11) Uani 1 1 d . . . . .
H00F H 0.888122 0.791318 0.642675 0.053 Uiso 1 1 calc R U . . .
H00G H 0.982950 0.767506 0.779476 0.053 Uiso 1 1 calc R U . . .
C00S C 1.1006(6) 0.9071(2) 1.0286(6) 0.0480(12) Uani 1 1 d . . . . .
H00S H 1.169612 0.890724 0.964318 0.058 Uiso 1 1 calc R U . . .
C00T C 1.0489(7) 0.97597(19) 1.1976(6) 0.0472(12) Uani 1 1 d . . . . .
C00U C 0.9037(6) 0.8413(2) 0.8181(5) 0.0446(11) Uani 1 1 d . . . . .
H00H H 1.003056 0.857551 0.788457 0.054 Uiso 1 1 calc R U . . .
H00I H 0.814397 0.862662 0.782308 0.054 Uiso 1 1 calc R U . . .
C00W C 0.8521(6) 0.9105(2) 1.1483(5) 0.0450(11) Uani 1 1 d . . . . .
H00W H 0.749998 0.897583 1.166792 0.054 Uiso 1 1 calc R U . . .
C010 C 1.1498(6) 0.9511(2) 1.0976(6) 0.0497(12) Uani 1 1 d . . . . .
H010 H 1.250697 0.964909 1.078998 0.060 Uiso 1 1 calc R U . . .
C011 C 0.7175(7) 0.7101(2) 0.7289(6) 0.0554(14) Uani 1 1 d . . . . .
H01A H 0.808245 0.688651 0.756157 0.083 Uiso 1 1 calc R U . . .
H01B H 0.710380 0.713616 0.623393 0.083 Uiso 1 1 calc R U . . .
H01C H 0.620454 0.694454 0.762949 0.083 Uiso 1 1 calc R U . . .
Cd02 Cd 0.39538(5) 0.87407(2) 0.64992(4) 0.04943(12) Uani 1 1 d . . . . .
Br Br 0.50934(9) 0.94487(3) 0.82504(9) 0.0814(2) Uani 1 1 d . . . . .
Br04 Br 0.34482(6) 0.79406(2) 0.81922(5) 0.04650(14) Uani 1 1 d . . . . .
Br06 Br 0.60780(7) 0.84066(2) 0.46849(6) 0.05831(16) Uani 1 1 d . . . . .
Br07 Br 0.13319(8) 0.89762(3) 0.50971(6) 0.06267(18) Uani 1 1 d . . . . .
O012 O 0.6748(10) 0.9709(3) 1.4258(7) 0.117(2) Uani 1 1 d G . . . .
H01D H 0.601005 0.982414 1.367436 0.175 Uiso 1 1 d G U . . .
H01E H 0.751619 0.958924 1.375997 0.175 Uiso 1 1 d G U . . .
N1 N 1.0904(7) 1.01947(18) 1.2697(6) 0.0631(13) Uani 1 1 d . . . . .
H1A H 1.025054 1.045130 1.240571 0.076 Uiso 1 1 calc R U . . .
H1B H 1.191745 1.027723 1.250099 0.076 Uiso 1 1 calc R U . . .
H1C H 1.082142 1.014505 1.366390 0.076 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
N00B C00L 1.468(6) . ?
N00B C00N 1.412(6) . ?
N00B C00U 1.468(6) . ?
N00E H00E 0.9800 . ?
N00E C00J 1.500(6) . ?
N00E C00P 1.502(6) . ?
N00E C011 1.489(6) . ?
N00G C00T 1.340(7) . ?
N00G C00W 1.367(6) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00J C00L 1.500(7) . ?
C00L H00C 0.9700 . ?
C00L H00D 0.9700 . ?
C00N C00S 1.420(7) . ?
C00N C00W 1.358(7) . ?
C00P H00F 0.9700 . ?
C00P H00G 0.9700 . ?
C00P C00U 1.504(7) . ?
C00S H00S 0.9300 . ?
C00S C010 1.351(7) . ?
C00T C010 1.407(8) . ?
C00T N1 1.337(7) . ?
C00U H00H 0.9700 . ?
C00U H00I 0.9700 . ?
C00W H00W 0.9300 . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
Cd02 Br 2.5779(8) . ?
Cd02 Br04 2.6120(7) . ?
Cd02 Br06 2.5939(7) . ?
Cd02 Br07 2.5564(7) . ?
O012 H01D 0.8500 . ?
O012 H01E 0.8500 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?

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
C00N N00B C00L 116.4(4) . . ?
C00N N00B C00U 114.0(4) . . ?
C00U N00B C00L 110.6(4) . . ?
C00J N00E H00E 107.8 . . ?
C00J N00E C00P 109.0(4) . . ?
C00P N00E H00E 107.8 . . ?
C011 N00E H00E 107.8 . . ?
C011 N00E C00J 112.5(4) . . ?
C011 N00E C00P 111.7(4) . . ?
C00T N00G C00W 123.1(4) . . ?
N00E C00J H00A 109.4 . . ?
N00E C00J H00B 109.4 . . ?
N00E C00J C00L 111.0(4) . . ?
H00A C00J H00B 108.0 . . ?
C00L C00J H00A 109.4 . . ?
C00L C00J H00B 109.4 . . ?
N00B C00L C00J 109.8(4) . . ?
N00B C00L H00C 109.7 . . ?
N00B C00L H00D 109.7 . . ?
C00J C00L H00C 109.7 . . ?
C00J C00L H00D 109.7 . . ?
H00C C00L H00D 108.2 . . ?
N00B C00N C00S 119.5(4) . . ?
C00W C00N N00B 124.1(4) . . ?
C00W C00N C00S 116.4(5) . . ?
N00E C00P H00F 109.7 . . ?
N00E C00P H00G 109.7 . . ?
N00E C00P C00U 109.8(4) . . ?
H00F C00P H00G 108.2 . . ?
C00U C00P H00F 109.7 . . ?
C00U C00P H00G 109.7 . . ?
C00N C00S H00S 119.2 . . ?
C010 C00S C00N 121.7(5) . . ?
C010 C00S H00S 119.2 . . ?
N00G C00T C010 117.3(5) . . ?
N1 C00T N00G 119.5(5) . . ?
N1 C00T C010 123.2(5) . . ?
N00B C00U C00P 111.4(4) . . ?
N00B C00U H00H 109.4 . . ?
N00B C00U H00I 109.4 . . ?
C00P C00U H00H 109.4 . . ?
C00P C00U H00I 109.4 . . ?
H00H C00U H00I 108.0 . . ?
N00G C00W H00W 119.3 . . ?
C00N C00W N00G 121.3(5) . . ?
C00N C00W H00W 119.3 . . ?
C00S C010 C00T 120.2(5) . . ?
C00S C010 H010 119.9 . . ?
C00T C010 H010 119.9 . . ?
N00E C011 H01A 109.5 . . ?
N00E C011 H01B 109.5 . . ?
N00E C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
Br Cd02 Br04 105.09(3) . . ?
Br Cd02 Br06 112.44(3) . . ?
Br06 Cd02 Br04 103.57(2) . . ?
Br07 Cd02 Br 115.29(3) . . ?
Br07 Cd02 Br04 109.23(2) . . ?
Br07 Cd02 Br06 110.37(2) . . ?
H01D O012 H01E 109.5 . . ?
C00T N1 H1A 109.5 . . ?
C00T N1 H1B 109.5 . . ?
C00T N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 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
N00B C00N C00S C010 -178.3(5) . . . . ?
N00B C00N C00W N00G 177.2(4) . . . . ?
N00E C00J C00L N00B -59.0(5) . . . . ?
N00E C00P C00U N00B 57.7(5) . . . . ?
N00G C00T C010 C00S -0.6(8) . . . . ?
C00J N00E C00P C00U -56.7(5) . . . . ?
C00L N00B C00N C00S 169.9(4) . . . . ?
C00L N00B C00N C00W -7.3(7) . . . . ?
C00L N00B C00U C00P -58.5(5) . . . . ?
C00N N00B C00L C00J -169.5(4) . . . . ?
C00N N00B C00U C00P 168.1(4) . . . . ?
C00N C00S C010 C00T 1.3(8) . . . . ?
C00P N00E C00J C00L 58.1(5) . . . . ?
C00S C00N C00W N00G 0.0(7) . . . . ?
C00T N00G C00W C00N 0.7(8) . . . . ?
C00U N00B C00L C00J 58.3(5) . . . . ?
C00U N00B C00N C00S -59.6(6) . . . . ?
C00U N00B C00N C00W 123.3(5) . . . . ?
C00W N00G C00T C010 -0.4(7) . . . . ?
C00W N00G C00T N1 179.2(5) . . . . ?
C00W C00N C00S C010 -1.0(8) . . . . ?
C011 N00E C00J C00L -177.4(4) . . . . ?
C011 N00E C00P C00U 178.5(4) . . . . ?
N1 C00T C010 C00S 179.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
