# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_(BAPPz)Cd2Br82H2O
_database_code_depnum_ccdc_archive 'CCDC 2402431'
loop_
_audit_author_name
_audit_author_address
BAPPzCdBr
;Ji Ning University
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_audit_creation_date             2024-09-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        (BAPPz)Cd2Br8.2H2O
_chemical_formula_moiety         'Br4 Cd, H2 O, C5 H14 N2'
_chemical_formula_sum            'C5 H16 Br4 Cd N2 O'
_chemical_formula_weight         552.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0976(4)
_cell_length_b                   9.1098(5)
_cell_length_c                   11.0003(6)
_cell_angle_alpha                86.013(2)
_cell_angle_beta                 84.060(2)
_cell_angle_gamma                82.390(2)
_cell_volume                     700.08(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8464
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.358
_shelx_estimated_absorpt_T_min   0.306
_exptl_absorpt_coefficient_mu    12.947
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    2.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13809
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.269
_diffrn_reflns_theta_min         3.010
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3052
_reflns_number_total             3467
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.078
_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)+(0.0377P)²+0.1869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(Br5)=1-FVAR(1)
 Sof(Br6)=FVAR(1)
 Sof(Br2)=1-FVAR(2)
 Sof(Br1)=FVAR(2)
3.a Free rotating group:
 O1(H15,H16)
3.b Ternary CH refined with riding coordinates:
 N2(H10)
3.c Secondary CH2 refined with riding coordinates:
 C1(H4,H5), C2(H6,H7), C3(H8,H9), C4(H11,H12), C5(H13,H14)
3.d Idealised Me refined as rotating group:
 N1(H1,H2,H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.03198(3) 0.34637(3) 0.25366(2) 0.0406(4) Uani 1 1 d . . . . .
Br1 Br -0.0154(8) 0.1093(5) 0.1519(6) 0.0445(6) Uani 0.75(4) 1 d . . P A 1
Br2 Br 0.011(4) 0.1136(16) 0.134(2) 0.046(2) Uani 0.25(4) 1 d . . P A 2
Br3 Br -0.07132(5) 0.30405(4) 0.48362(3) 0.0438(4) Uani 1 1 d . . . . .
Br4 Br 0.40207(5) 0.36639(4) 0.22047(3) 0.0425(4) Uani 1 1 d . . . . .
Br5 Br -0.1339(14) 0.5953(14) 0.1656(12) 0.0524(13) Uani 0.52(5) 1 d . . P A 2
Br6 Br -0.1453(12) 0.5774(9) 0.1503(8) 0.0439(8) Uani 0.48(5) 1 d . . P A 1
O1 O 0.6014(4) 0.6357(3) 0.4614(3) 0.0512(7) Uani 1 1 d G . . . .
H15 H 0.689131 0.578328 0.423722 0.077 Uiso 1 1 d G U . . .
H16 H 0.574808 0.598200 0.533081 0.077 Uiso 1 1 d G U . . .
N1 N 0.2921(4) 0.6852(3) 0.0437(3) 0.0436(8) Uani 1 1 d . . . . .
H1 H 0.312945 0.675789 -0.036738 0.052 Uiso 1 1 calc R U . . .
H2 H 0.167708 0.708961 0.064120 0.052 Uiso 1 1 calc R U . . .
H3 H 0.332551 0.599853 0.082778 0.052 Uiso 1 1 calc R U . . .
C1 C 0.3970(5) 0.8033(4) 0.0784(3) 0.0362(8) Uani 1 1 d . . . . .
H4 H 0.344908 0.898072 0.041964 0.043 Uiso 1 1 calc R U . . .
H5 H 0.530360 0.783658 0.047426 0.043 Uiso 1 1 calc R U . . .
N2 N 0.5067(4) 0.9242(3) 0.3870(2) 0.0301(6) Uani 1 1 d . . . . .
H10 H 0.515899 0.822062 0.422315 0.036 Uiso 1 1 calc R U . . .
C2 C 0.3811(5) 0.8102(4) 0.2167(3) 0.0352(7) Uani 1 1 d . . . . .
H6 H 0.249579 0.840875 0.247261 0.042 Uiso 1 1 calc R U . . .
H7 H 0.420939 0.713008 0.254172 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5072(5) 0.9202(4) 0.2490(3) 0.0351(7) Uani 1 1 d . . . . .
H8 H 0.461991 1.018175 0.215155 0.042 Uiso 1 1 calc R U . . .
H9 H 0.636652 0.892812 0.213097 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6732(4) 0.9927(4) 0.4196(3) 0.0352(8) Uani 1 1 d . . . . .
H11 H 0.666727 1.094028 0.385304 0.042 Uiso 1 1 calc R U . . .
H12 H 0.790823 0.937903 0.384978 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6736(4) 0.9914(3) 0.5570(3) 0.0336(7) Uani 1 1 d . . . . .
H13 H 0.685078 0.889742 0.590920 0.040 Uiso 1 1 calc R U . . .
H14 H 0.782663 1.035734 0.576892 0.040 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 2.577(5) . ?
Cd1 Br2 2.601(16) . ?
Cd1 Br3 2.5769(5) . ?
Cd1 Br4 2.6430(4) . ?
Cd1 Br5 2.587(8) . ?
Cd1 Br6 2.563(9) . ?
O1 H15 0.8503 . ?
O1 H16 0.8499 . ?
N1 H1 0.8900 . ?
N1 H2 0.8900 . ?
N1 H3 0.8900 . ?
N1 C1 1.478(4) . ?
C1 H4 0.9700 . ?
C1 H5 0.9700 . ?
C1 C2 1.519(4) . ?
N2 H10 0.9800 . ?
N2 C3 1.520(4) . ?
N2 C4 1.493(4) . ?
N2 C5 1.500(4) 2_676 ?
C2 H6 0.9700 . ?
C2 H7 0.9700 . ?
C2 C3 1.511(4) . ?
C3 H8 0.9700 . ?
C3 H9 0.9700 . ?
C4 H11 0.9700 . ?
C4 H12 0.9700 . ?
C4 C5 1.511(4) . ?
C5 H13 0.9700 . ?
C5 H14 0.9700 . ?

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 Br3 106.43(13) . . ?
Br1 Cd1 Br4 106.02(13) . . ?
Br2 Cd1 Br4 101.3(6) . . ?
Br3 Cd1 Br2 111.6(6) . . ?
Br3 Cd1 Br4 109.865(14) . . ?
Br3 Cd1 Br5 111.4(3) . . ?
Br5 Cd1 Br2 116.1(5) . . ?
Br5 Cd1 Br4 105.7(3) . . ?
Br6 Cd1 Br1 111.2(2) . . ?
Br6 Cd1 Br3 114.6(2) . . ?
Br6 Cd1 Br4 108.37(18) . . ?
H15 O1 H16 109.5 . . ?
H1 N1 H2 109.5 . . ?
H1 N1 H3 109.5 . . ?
H2 N1 H3 109.5 . . ?
C1 N1 H1 109.5 . . ?
C1 N1 H2 109.5 . . ?
C1 N1 H3 109.5 . . ?
N1 C1 H4 109.6 . . ?
N1 C1 H5 109.6 . . ?
N1 C1 C2 110.4(3) . . ?
H4 C1 H5 108.1 . . ?
C2 C1 H4 109.6 . . ?
C2 C1 H5 109.6 . . ?
C3 N2 H10 108.3 . . ?
C4 N2 H10 108.3 . . ?
C4 N2 C3 111.2(2) . . ?
C4 N2 C5 108.9(2) . 2_676 ?
C5 N2 H10 108.3 2_676 . ?
C5 N2 C3 111.7(2) 2_676 . ?
C1 C2 H6 109.9 . . ?
C1 C2 H7 109.9 . . ?
H6 C2 H7 108.3 . . ?
C3 C2 C1 108.8(3) . . ?
C3 C2 H6 109.9 . . ?
C3 C2 H7 109.9 . . ?
N2 C3 H8 109.4 . . ?
N2 C3 H9 109.4 . . ?
C2 C3 N2 111.0(2) . . ?
C2 C3 H8 109.4 . . ?
C2 C3 H9 109.4 . . ?
H8 C3 H9 108.0 . . ?
N2 C4 H11 109.6 . . ?
N2 C4 H12 109.6 . . ?
N2 C4 C5 110.4(2) . . ?
H11 C4 H12 108.1 . . ?
C5 C4 H11 109.6 . . ?
C5 C4 H12 109.6 . . ?
N2 C5 C4 110.7(3) 2_676 . ?
N2 C5 H13 109.5 2_676 . ?
N2 C5 H14 109.5 2_676 . ?
C4 C5 H13 109.5 . . ?
C4 C5 H14 109.5 . . ?
H13 C5 H14 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
N1 C1 C2 C3 173.9(3) . . . . ?
C1 C2 C3 N2 -176.3(3) . . . . ?
N2 C4 C5 N2 -59.4(3) . . . 2_676 ?
C3 N2 C4 C5 -178.3(2) . . . . ?
C4 N2 C3 C2 161.8(3) . . . . ?
C5 N2 C3 C2 -76.4(3) 2_676 . . . ?
C5 N2 C4 C5 58.3(3) 2_676 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
