# 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_shi_6483_mobo
_database_code_depnum_ccdc_archive 'CCDC 2431918'
#Added by publCIF



_audit_update_record             
;
2025-03-17 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;


_diffrn_radiation_monochromator  mirror
# publcif _publ_body_element loop end
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I4 Sb, H2 O, C10 H13 N4'
_chemical_formula_sum            'C10 H15 I4 N4 O Sb'
_chemical_formula_weight         836.61
_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'
I I -0.4742 1.8119 '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'
Sb Sb -0.5866 1.5461 '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                   10.3400(5)
_cell_length_b                   7.7127(3)
_cell_length_c                   25.5169(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.456(4)
_cell_angle_gamma                90
_cell_volume                     2034.30(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'Prism, Deep red'
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17707
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2667
_reflns_number_total             3578
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00013(4)
_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   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²+1.3356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0836
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Rotating group:
 N4(H4A,H4B)
2.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.d Aromatic/amide H refined with riding coordinates:
 N3(H3A), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
2.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_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
I1 I 0.34083(8) 0.08735(9) 0.52033(3) 0.0593(2) Uani 1 1 d . . . . .
I2 I 0.14825(8) 0.39248(10) 0.63094(2) 0.0618(3) Uani 1 1 d . . . . .
I3 I 0.19115(7) 0.56735(8) 0.47440(2) 0.0429(2) Uani 1 1 d . . . . .
I4 I -0.00685(8) -0.07296(9) 0.58341(2) 0.0533(2) Uani 1 1 d . . . . .
Sb1 Sb 0.09488(7) 0.24084(7) 0.53152(2) 0.0356(2) Uani 1 1 d . . . . .
O1 O 0.4786(10) 0.5937(13) 0.5582(3) 0.091(3) Uani 1 1 d G . . . .
H1A H 0.403552 0.636612 0.561653 0.136 Uiso 1 1 d G U . . .
H1B H 0.511204 0.632265 0.530293 0.136 Uiso 1 1 d G U . . .
N1 N 0.6882(9) 0.7503(11) 0.7236(3) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.5638(10) 0.8142(12) 0.7290(3) 0.062(3) Uani 1 1 d . . . . .
N3 N 0.5905(12) 0.7125(12) 0.6501(3) 0.066(3) Uani 1 1 d . . . . .
H3A H 0.574241 0.687666 0.617734 0.079 Uiso 1 1 calc R U . . .
N4 N 0.8101(11) 0.6075(11) 0.6573(3) 0.072(3) Uani 1 1 d . . . . .
H4A H 0.867876 0.604973 0.682356 0.086 Uiso 1 1 d R U . . .
H4B H 0.794619 0.502133 0.647511 0.086 Uiso 1 1 d R U . . .
C1 C 0.7806(11) 0.7451(12) 0.7661(3) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.9025(13) 0.8095(14) 0.7587(4) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.925779 0.852246 0.726206 0.072 Uiso 1 1 calc R U . . .
C3 C 0.9904(13) 0.8094(14) 0.8007(5) 0.079(4) Uani 1 1 d . . . . .
H3 H 1.073576 0.852238 0.796504 0.095 Uiso 1 1 calc R U . . .
C4 C 0.9546(15) 0.7464(16) 0.8481(5) 0.080(5) Uani 1 1 d . . . . .
H4 H 1.014588 0.745822 0.875891 0.095 Uiso 1 1 calc R U . . .
C5 C 0.8309(15) 0.6831(15) 0.8560(4) 0.068(4) Uani 1 1 d . . . . .
H5 H 0.808207 0.640108 0.888581 0.081 Uiso 1 1 calc R U . . .
C6 C 0.7406(12) 0.6852(12) 0.8138(4) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.656217 0.647029 0.818083 0.066 Uiso 1 1 calc R U . . .
C7 C 0.7027(15) 0.6827(15) 0.6762(4) 0.060(4) Uani 1 1 d . . . . .
C8 C 0.5077(13) 0.7878(14) 0.6831(5) 0.060(4) Uani 1 1 d . . . . .
C9 C 0.3733(15) 0.8373(16) 0.6681(5) 0.083(4) Uani 1 1 d . . . . .
H9A H 0.376423 0.931225 0.642836 0.100 Uiso 1 1 calc R U . . .
H9B H 0.331916 0.739297 0.650705 0.100 Uiso 1 1 calc R U . . .
C10 C 0.2921(14) 0.8924(19) 0.7120(5) 0.113(6) Uani 1 1 d . . . . .
H10A H 0.207671 0.924016 0.698643 0.169 Uiso 1 1 calc R U . . .
H10B H 0.331345 0.990282 0.729300 0.169 Uiso 1 1 calc R U . . .
H10C H 0.284518 0.798600 0.736426 0.169 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
I1 Sb1 2.8262(10) . ?
I2 Sb1 2.8349(8) . ?
I3 Sb1 3.0873(9) . ?
I4 Sb1 2.9644(9) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8499 . ?
N1 N2 1.388(12) . ?
N1 C1 1.427(11) . ?
N1 C7 1.329(13) . ?
N2 C8 1.308(12) . ?
N3 H3A 0.8600 . ?
N3 C7 1.343(15) . ?
N3 C8 1.349(15) . ?
N4 H4A 0.8641 . ?
N4 H4B 0.8637 . ?
N4 C7 1.353(15) . ?
C1 C2 1.373(15) . ?
C1 C6 1.376(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(14) . ?
C6 H6 0.9300 . ?
C8 C9 1.483(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.479(16) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
I1 Sb1 I2 96.20(3) . . ?
I1 Sb1 I3 89.55(3) . . ?
I1 Sb1 I3 171.41(3) . 3_566 ?
I1 Sb1 I4 91.92(3) . . ?
I1 Sb1 I4 88.54(3) . 3_556 ?
I2 Sb1 I3 91.62(3) . . ?
I2 Sb1 I3 90.56(3) . 3_566 ?
I2 Sb1 I4 175.20(3) . 3_556 ?
I2 Sb1 I4 90.02(3) . . ?
I3 Sb1 I3 84.97(2) . 3_566 ?
I3 Sb1 I4 89.17(2) . 3_556 ?
I3 Sb1 I4 84.78(2) 3_566 3_556 ?
I4 Sb1 I3 177.66(3) . . ?
I4 Sb1 I3 93.36(3) . 3_566 ?
I4 Sb1 I4 89.06(2) . 3_556 ?
H1A O1 H1B 109.4 . . ?
N2 N1 C1 122.6(9) . . ?
C7 N1 N2 110.8(9) . . ?
C7 N1 C1 126.3(11) . . ?
C8 N2 N1 104.3(10) . . ?
C7 N3 H3A 125.7 . . ?
C7 N3 C8 108.5(10) . . ?
C8 N3 H3A 125.7 . . ?
H4A N4 H4B 108.2 . . ?
C7 N4 H4A 107.6 . . ?
C7 N4 H4B 111.0 . . ?
C2 C1 N1 119.0(9) . . ?
C2 C1 C6 122.7(10) . . ?
C6 C1 N1 118.2(10) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(12) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(13) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.7(11) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(11) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 118.2(11) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
N1 C7 N3 105.6(12) . . ?
N1 C7 N4 127.3(13) . . ?
N3 C7 N4 127.1(12) . . ?
N2 C8 N3 110.6(12) . . ?
N2 C8 C9 125.7(13) . . ?
N3 C8 C9 123.7(11) . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C8 115.1(11) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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 H1B O1 0.85 2.86 3.343(18) 118.2 3_666 yes
N3 H3A O1 0.86 1.93 2.746(12) 157.2 . yes

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 N2 C8 N3 -0.3(12) . . . . ?
N1 N2 C8 C9 -178.6(10) . . . . ?
N1 C1 C2 C3 177.8(9) . . . . ?
N1 C1 C6 C5 -178.8(9) . . . . ?
N2 N1 C1 C2 -130.7(11) . . . . ?
N2 N1 C1 C6 45.3(13) . . . . ?
N2 N1 C7 N3 3.6(12) . . . . ?
N2 N1 C7 N4 -179.4(10) . . . . ?
N2 C8 C9 C10 -11.2(18) . . . . ?
N3 C8 C9 C10 170.7(12) . . . . ?
C1 N1 N2 C8 -176.4(9) . . . . ?
C1 N1 C7 N3 177.6(9) . . . . ?
C1 N1 C7 N4 -5.4(18) . . . . ?
C1 C2 C3 C4 -0.1(17) . . . . ?
C2 C1 C6 C5 -2.9(15) . . . . ?
C2 C3 C4 C5 -0.7(19) . . . . ?
C3 C4 C5 C6 -0.3(19) . . . . ?
C4 C5 C6 C1 2.0(16) . . . . ?
C6 C1 C2 C3 1.9(16) . . . . ?
C7 N1 N2 C8 -2.1(12) . . . . ?
C7 N1 C1 C2 55.9(14) . . . . ?
C7 N1 C1 C6 -128.0(11) . . . . ?
C7 N3 C8 N2 2.6(13) . . . . ?
C7 N3 C8 C9 -179.1(10) . . . . ?
C8 N3 C7 N1 -3.7(12) . . . . ?
C8 N3 C7 N4 179.3(11) . . . . ?





_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
