# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc2n10h7
_database_code_depnum_ccdc_archive 'CCDC 2443838'
loop_
_audit_author_name
_audit_author_address
'Hajer Khachroum'
;chemistry
Tunisia
;
_audit_update_record             
;
2025-04-14 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;

_audit_creation_date             2025-03-31T09:41:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'Cl5 Sb, 3(C H6 N), Cl'
_chemical_formula_sum            '	C3 H18 Cl6 N3 Sb'
_chemical_formula_weight         430.66

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   13.0073(2)
_cell_length_b                   8.0388(2)
_cell_length_c                   15.1149(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.669(2)
_cell_angle_gamma                90
_cell_volume                     1572.73(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9487
_cell_measurement_theta_min      2.8760
_cell_measurement_theta_max      29.8820
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.819
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    2.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.825

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_number            22913
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.708
_diffrn_reflns_theta_max         31.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.931
_reflns_Friedel_coverage         0
_reflns_number_total             5224
_reflns_number_gt                3965
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+0.1145P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4866
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.057
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.116

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Sb1 Sb 0.40447(2) 0.33225(2) 0.27808(2) 0.02925(5) Uani 1 1 d . . . . .
Cl1 Cl 0.38507(5) 0.28673(8) 0.44482(4) 0.04584(15) Uani 1 1 d . . . . .
Cl3 Cl 0.52337(5) 0.56235(7) 0.32623(4) 0.04213(15) Uani 1 1 d . . . . .
Cl4 Cl 0.44388(6) 0.40782(10) 0.11214(5) 0.05697(18) Uani 1 1 d . . . . .
Cl2 Cl 0.54978(5) 0.13059(8) 0.28770(5) 0.05290(18) Uani 1 1 d . . . . .
N1 N 0.6428(2) 0.3131(3) 0.50972(18) 0.0566(7) Uani 1 1 d . . . . .
H1A H 0.685344 0.319731 0.467234 0.085 Uiso 1 1 calc R U . . .
H1B H 0.663585 0.383131 0.553484 0.085 Uiso 1 1 calc R U . . .
H1C H 0.579069 0.339876 0.487323 0.085 Uiso 1 1 calc R U . . .
N2 N 0.69391(17) 0.4488(3) 0.18574(15) 0.0470(5) Uani 1 1 d . . . . .
H2D H 0.721493 0.424182 0.240412 0.07 Uiso 1 1 calc R U . . .
H2E H 0.626048 0.431247 0.18179 0.07 Uiso 1 1 calc R U . . .
H2F H 0.706066 0.555132 0.174134 0.07 Uiso 1 1 calc R U . . .
N3 N 0.4441(2) 0.8179(3) 0.15123(18) 0.0567(6) Uani 1 1 d . . . . .
H3A H 0.432243 0.70895 0.153235 0.085 Uiso 1 1 calc R U . . .
H3B H 0.409935 0.869229 0.191516 0.085 Uiso 1 1 calc R U . . .
H3C H 0.511474 0.836941 0.162866 0.085 Uiso 1 1 calc R U . . .
C2 C 0.6433(3) 0.1453(3) 0.5440(2) 0.0630(9) Uani 1 1 d . . . . .
H2A H 0.618541 0.070255 0.497298 0.076 Uiso 1 1 calc R U . . .
H2B H 0.599272 0.139105 0.591284 0.076 Uiso 1 1 calc R U . . .
H2C H 0.712458 0.115049 0.566284 0.076 Uiso 1 1 calc R U . . .
C1 C 0.7401(3) 0.3432(3) 0.1214(2) 0.0597(8) Uani 1 1 d . . . . .
H1D H 0.813842 0.356382 0.128525 0.072 Uiso 1 1 calc R U . . .
H1E H 0.713934 0.375008 0.062247 0.072 Uiso 1 1 calc R U . . .
H1F H 0.722943 0.229046 0.13136 0.072 Uiso 1 1 calc R U . . .
C4 C 0.4092(3) 0.8806(5) 0.0633(2) 0.0768(10) Uani 1 1 d . . . . .
H4A H 0.420292 0.998592 0.06159 0.092 Uiso 1 1 calc R U . . .
H4B H 0.336956 0.857328 0.050073 0.092 Uiso 1 1 calc R U . . .
H4C H 0.447404 0.827389 0.019992 0.092 Uiso 1 1 calc R U . . .
Cl6 Cl 0.81251(5) 0.33545(8) 0.37015(5) 0.04743(16) Uani 1 1 d . . . . .
Cl5 Cl 0.75931(6) 0.43345(9) 0.72255(6) 0.0620(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Sb1 Cl3 2.4740(6) . ?
Sb1 Cl2 2.4834(6) . ?
Sb1 Cl1 2.5836(7) . ?
Sb1 Cl4 2.6790(7) . ?
Sb1 Cl5 2.8429(7) 3_666 ?
N1 C2 1.445(3) . ?
N1 H1A 0.89 . ?
N1 H1B 0.89 . ?
N1 H1C 0.89 . ?
N2 C1 1.464(3) . ?
N2 H2D 0.89 . ?
N2 H2E 0.89 . ?
N2 H2F 0.89 . ?
N3 C4 1.452(4) . ?
N3 H3A 0.89 . ?
N3 H3B 0.89 . ?
N3 H3C 0.89 . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
C1 H1D 0.96 . ?
C1 H1E 0.96 . ?
C1 H1F 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?

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
Cl3 Sb1 Cl2 91.19(2) . . ?
Cl3 Sb1 Cl1 86.41(2) . . ?
Cl2 Sb1 Cl1 89.86(2) . . ?
Cl3 Sb1 Cl4 86.22(2) . . ?
Cl2 Sb1 Cl4 89.31(3) . . ?
Cl1 Sb1 Cl4 172.56(2) . . ?
Cl3 Sb1 Cl5 87.26(2) . 3_666 ?
Cl2 Sb1 Cl5 176.78(3) . 3_666 ?
Cl1 Sb1 Cl5 87.23(2) . 3_666 ?
Cl4 Sb1 Cl5 93.40(3) . 3_666 ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N2 H2D 109.5 . . ?
C1 N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C1 N2 H2F 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
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 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C1 H1D 109.5 . . ?
N2 C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N2 C1 H1F 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

