# 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. 
# 
#######################################################################

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2455669'
loop_
_audit_author_name
_audit_author_address
'Ramalingam Thirumoorthi'
;University of Delhi
India
;
_audit_update_record             
;
2025-06-01 deposited with the CCDC.	2025-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H7 I4 N Te'
_chemical_formula_sum            'C6 H7 I4 N Te'
_chemical_formula_weight         728.33

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   10.118(2)
_cell_length_b                   12.748(3)
_cell_length_c                   10.628(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.894(6)
_cell_angle_gamma                90
_cell_volume                     1367.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.35

_exptl_crystal_description       Needle
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.537
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    11.164
_shelx_estimated_absorpt_T_min   0.304
_shelx_estimated_absorpt_T_max   0.554
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25737
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.129
_diffrn_reflns_theta_max         28.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3417
_reflns_number_gt                2754
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+7.6045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3417
_refine_ls_number_parameters     113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6880(6) 0.5404(5) 0.1702(6) 0.0167(14) Uani 1 1 d . . . . .
H1A H 0.646399 0.522477 0.088148 0.020 Uiso 1 1 calc R U . . .
H1B H 0.690139 0.616308 0.176091 0.020 Uiso 1 1 calc R U . . .
C2 C 0.8247(7) 0.5021(5) 0.1765(6) 0.0147(13) Uani 1 1 d . . . . .
C3 C 0.8634(7) 0.4179(5) 0.1070(6) 0.0158(14) Uani 1 1 d . . . . .
H3 H 0.801623 0.383027 0.053343 0.019 Uiso 1 1 calc R U . . .
C4 C 0.9934(7) 0.3852(6) 0.1165(7) 0.0227(16) Uani 1 1 d . . . . .
H4 H 1.018812 0.328567 0.068625 0.027 Uiso 1 1 calc R U . . .
C5 C 1.0869(7) 0.4356(6) 0.1967(8) 0.0251(17) Uani 1 1 d . . . . .
H5 H 1.174697 0.413576 0.203940 0.030 Uiso 1 1 calc R U . . .
C6 C 1.0452(7) 0.5191(6) 0.2649(8) 0.0274(18) Uani 1 1 d . . . . .
H6 H 1.105527 0.553742 0.320142 0.033 Uiso 1 1 calc R U . . .
I1 I 0.69851(4) 0.63548(3) 0.49314(4) 0.01761(11) Uani 1 1 d . . . . .
I2 I 0.75812(5) 0.32877(4) 0.41404(4) 0.01890(11) Uani 1 1 d . . . . .
I3 I 0.45761(4) 0.32296(4) 0.14400(4) 0.01790(11) Uani 1 1 d . . . . .
I4 I 0.37619(4) 0.63775(4) 0.20913(4) 0.01816(11) Uani 1 1 d . . . . .
N1 N 0.9180(6) 0.5519(5) 0.2533(6) 0.0220(13) Uani 1 1 d . . . . .
TE1 Te 0.56218(4) 0.48007(3) 0.31614(4) 0.01265(10) Uani 1 1 d . . . . .
H1N H 0.896(9) 0.610(8) 0.302(9) 0.05(3) Uiso 1 1 d . . . . .


_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
C1 C2 1.464(9) . ?
C1 TE1 2.210(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.362(8) . ?
C2 C3 1.374(9) . ?
C3 C4 1.377(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(11) . ?
C5 H5 0.9300 . ?
C6 N1 1.351(9) . ?
C6 H6 0.9300 . ?
I1 TE1 3.0024(7) . ?
I2 TE1 2.9075(7) . ?
I3 TE1 2.8662(7) . ?
I4 TE1 2.9300(7) . ?
N1 H1N 0.94(10) . ?

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
C2 C1 TE1 116.1(4) . . ?
C2 C1 H1A 108.3 . . ?
TE1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
TE1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
N1 C2 C3 118.4(6) . . ?
N1 C2 C1 119.0(6) . . ?
C3 C2 C1 122.6(6) . . ?
C2 C3 C4 120.1(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.9(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 117.6(7) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
N1 C6 C5 121.2(7) . . ?
N1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 N1 C2 121.8(7) . . ?
C6 N1 H1N 117(6) . . ?
C2 N1 H1N 121(6) . . ?
C1 TE1 I3 90.04(19) . . ?
C1 TE1 I2 94.04(17) . . ?
I3 TE1 I2 88.74(2) . . ?
C1 TE1 I4 82.79(17) . . ?
I3 TE1 I4 91.84(2) . . ?
I2 TE1 I4 176.78(2) . . ?
C1 TE1 I1 87.01(19) . . ?
I3 TE1 I1 174.28(2) . . ?
I2 TE1 I1 86.59(2) . . ?
I4 TE1 I1 92.64(2) . . ?

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
TE1 C1 C2 N1 -85.5(7) . . . . ?
TE1 C1 C2 C3 95.1(7) . . . . ?
N1 C2 C3 C4 0.6(10) . . . . ?
C1 C2 C3 C4 180.0(6) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C3 C4 C5 C6 -0.4(12) . . . . ?
C4 C5 C6 N1 -0.8(12) . . . . ?
C5 C6 N1 C2 2.0(12) . . . . ?
C3 C2 N1 C6 -1.8(11) . . . . ?
C1 C2 N1 C6 178.7(7) . . . . ?

_refine_diff_density_max         1.324
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.317

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2455670'
loop_
_audit_author_name
_audit_author_address
'Ramalingam Thirumoorthi'
;University of Delhi
India
;
_audit_update_record             
;
2025-06-01 deposited with the CCDC.	2025-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C9 H16 N Si), Cl6 Te'
_chemical_formula_sum            'C18 H32 Cl6 N2 Si2 Te'
_chemical_formula_weight         672.93

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.386(2)
_cell_length_b                   11.375(2)
_cell_length_c                   12.532(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.156(6)
_cell_angle_gamma                90
_cell_volume                     1452.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9170
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.34

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.668
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28104
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.314
_diffrn_reflns_theta_max         28.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3626
_reflns_number_gt                2826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+3.8411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3626
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1594(4) 0.9003(4) 0.4085(3) 0.0271(8) Uani 1 1 d . . . . .
H1 H 0.152190 0.848654 0.350089 0.033 Uiso 1 1 calc R U . . .
C2 C 0.1468(4) 1.0174(4) 0.3906(3) 0.0272(9) Uani 1 1 d . . . . .
H2 H 0.132340 1.047329 0.320214 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1557(4) 1.0920(4) 0.4794(3) 0.0277(8) Uani 1 1 d . . . . .
H3 H 0.147091 1.172765 0.468798 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1774(4) 1.0466(4) 0.5836(3) 0.0246(8) Uani 1 1 d . . . . .
H4 H 0.181144 1.096685 0.642711 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1935(3) 0.9268(3) 0.6003(3) 0.0212(7) Uani 1 1 d . . . . .
C6 C 0.2301(4) 0.8696(3) 0.7084(3) 0.0248(8) Uani 1 1 d . . . . .
H6A H 0.216792 0.785447 0.700561 0.030 Uiso 1 1 calc R U . . .
H6B H 0.173992 0.898836 0.756072 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5105(4) 0.8937(4) 0.6642(4) 0.0387(11) Uani 1 1 d . . . . .
H7A H 0.505228 0.816066 0.633589 0.058 Uiso 1 1 calc R U . . .
H7B H 0.477663 0.949657 0.608144 0.058 Uiso 1 1 calc R U . . .
H7C H 0.600310 0.911717 0.695021 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4180(4) 1.0497(4) 0.8335(4) 0.0353(10) Uani 1 1 d . . . . .
H8A H 0.365840 1.051463 0.888909 0.053 Uiso 1 1 calc R U . . .
H8B H 0.507396 1.068320 0.865071 0.053 Uiso 1 1 calc R U . . .
H8C H 0.384749 1.106260 0.778193 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4657(5) 0.7852(4) 0.8768(4) 0.0384(11) Uani 1 1 d . . . . .
H9A H 0.460450 0.709521 0.842356 0.058 Uiso 1 1 calc R U . . .
H9B H 0.554816 0.800388 0.911876 0.058 Uiso 1 1 calc R U . . .
H9C H 0.410441 0.786230 0.929978 0.058 Uiso 1 1 calc R U . . .
CL1 Cl 0.06187(10) 0.33103(8) 0.63052(7) 0.0269(2) Uani 1 1 d . . . . .
CL2 Cl 0.23317(10) 0.57947(9) 0.54798(9) 0.0317(2) Uani 1 1 d . . . . .
CL3 Cl 0.05732(10) 0.37649(8) 0.34804(7) 0.0269(2) Uani 1 1 d . . . . .
SI1 Si 0.41029(11) 0.90084(11) 0.77235(9) 0.0273(2) Uani 1 1 d . . . . .
N1 N 0.1827(3) 0.8585(3) 0.5114(3) 0.0230(7) Uani 1 1 d . . . . .
TE1 Te 0.000000 0.500000 0.500000 0.01844(10) Uani 1 2 d S . P . .
N1H H 0.190(4) 0.789(4) 0.514(3) 0.025(12) Uiso 1 1 d . . . . .


_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
C1 N1 1.352(5) . ?
C1 C2 1.353(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.345(5) . ?
C5 C6 1.485(5) . ?
C6 SI1 1.921(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 SI1 1.864(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 SI1 1.854(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 SI1 1.867(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
CL1 TE1 2.5250(10) . ?
CL2 TE1 2.5456(11) . ?
CL3 TE1 2.5286(10) . ?
N1 N1H 0.80(4) . ?
TE1 CL1 2.5251(10) 3_566 ?
TE1 CL3 2.5285(10) 3_566 ?
TE1 CL2 2.5456(11) 3_566 ?

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
N1 C1 C2 119.9(4) . . ?
N1 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 117.1(3) . . ?
N1 C5 C6 117.9(3) . . ?
C4 C5 C6 124.9(3) . . ?
C5 C6 SI1 110.9(3) . . ?
C5 C6 H6A 109.5 . . ?
SI1 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
SI1 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
SI1 C7 H7A 109.5 . . ?
SI1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
SI1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
SI1 C8 H8A 109.5 . . ?
SI1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
SI1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
SI1 C9 H9A 109.5 . . ?
SI1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
SI1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 SI1 C7 110.8(2) . . ?
C8 SI1 C9 111.8(2) . . ?
C7 SI1 C9 109.8(2) . . ?
C8 SI1 C6 107.57(19) . . ?
C7 SI1 C6 108.96(19) . . ?
C9 SI1 C6 107.8(2) . . ?
C5 N1 C1 123.9(4) . . ?
C5 N1 N1H 123(3) . . ?
C1 N1 N1H 113(3) . . ?
CL1 TE1 CL1 180.00(5) . 3_566 ?
CL1 TE1 CL3 90.15(3) . 3_566 ?
CL1 TE1 CL3 89.85(3) 3_566 3_566 ?
CL1 TE1 CL3 89.85(3) . . ?
CL1 TE1 CL3 90.15(3) 3_566 . ?
CL3 TE1 CL3 180.0 3_566 . ?
CL1 TE1 CL2 90.35(3) . . ?
CL1 TE1 CL2 89.65(3) 3_566 . ?
CL3 TE1 CL2 88.66(3) 3_566 . ?
CL3 TE1 CL2 91.34(4) . . ?
CL1 TE1 CL2 89.65(3) . 3_566 ?
CL1 TE1 CL2 90.35(3) 3_566 3_566 ?
CL3 TE1 CL2 91.34(4) 3_566 3_566 ?
CL3 TE1 CL2 88.66(3) . 3_566 ?
CL2 TE1 CL2 180.0 . 3_566 ?

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 -1.2(6) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C3 C4 C5 N1 -2.1(5) . . . . ?
C3 C4 C5 C6 173.7(4) . . . . ?
N1 C5 C6 SI1 104.3(3) . . . . ?
C4 C5 C6 SI1 -71.5(4) . . . . ?
C4 C5 N1 C1 1.1(6) . . . . ?
C6 C5 N1 C1 -175.0(4) . . . . ?
C2 C1 N1 C5 0.6(6) . . . . ?

_refine_diff_density_max         1.518
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2455671'
loop_
_audit_author_name
_audit_author_address
'Ramalingam Thirumoorthi'
;University of Delhi
India
;
_audit_update_record             
;
2025-06-01 deposited with the CCDC.	2025-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C6 H8 N1), (Cl4 O H Te), Cl'
_chemical_formula_sum            'C12 H17 Cl5 N2 O Te'
_chemical_formula_weight         510.12

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'
N N 0.0061 0.0033 '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'
Te Te -0.5308 1.6751 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0094(2)
_cell_length_b                   8.4902(2)
_cell_length_c                   15.6462(4)
_cell_angle_alpha                88.9700(10)
_cell_angle_beta                 86.6000(10)
_cell_angle_gamma                81.0480(10)
_cell_volume                     918.13(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.31

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.346
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14716
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4577
_reflns_number_gt                4235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0071P)²+0.6018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4577
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0452
_refine_ls_wR_factor_gt          0.0434
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7191(3) -0.0226(3) 0.59639(14) 0.0211(4) Uani 1 1 d . . . . .
H1 H 0.696902 -0.024695 0.655564 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6871(3) 0.1182(3) 0.55247(15) 0.0241(5) Uani 1 1 d . . . . .
H2 H 0.644380 0.213360 0.581123 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7194(3) 0.1167(3) 0.46453(16) 0.0261(5) Uani 1 1 d . . . . .
H3 H 0.699901 0.211690 0.433420 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7804(3) -0.0255(3) 0.42287(14) 0.0227(4) Uani 1 1 d . . . . .
H4 H 0.798809 -0.026381 0.363513 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8142(3) -0.1657(2) 0.46828(13) 0.0170(4) Uani 1 1 d . . . . .
C6 C 0.8814(3) -0.3251(3) 0.42938(16) 0.0291(5) Uani 1 1 d . . . . .
H6A H 0.897965 -0.313494 0.368364 0.044 Uiso 1 1 calc R U . . .
H6B H 1.002420 -0.370615 0.451848 0.044 Uiso 1 1 calc R U . . .
H6C H 0.786958 -0.393746 0.442875 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8160(3) -0.2203(3) 0.93972(14) 0.0220(4) Uani 1 1 d . . . . .
H7 H 0.823673 -0.330347 0.935849 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7405(3) -0.1438(3) 1.01296(14) 0.0241(5) Uani 1 1 d . . . . .
H8 H 0.700304 -0.200786 1.060183 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7251(3) 0.0214(3) 1.01541(14) 0.0235(5) Uani 1 1 d . . . . .
H9 H 0.672385 0.075853 1.064442 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7876(3) 0.1048(3) 0.94555(14) 0.0204(4) Uani 1 1 d . . . . .
H10 H 0.775514 0.215390 0.947101 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8687(3) 0.0231(2) 0.87290(13) 0.0170(4) Uani 1 1 d . . . . .
C12 C 0.9488(3) 0.1013(3) 0.79541(14) 0.0245(5) Uani 1 1 d . . . . .
H12A H 0.931937 0.214441 0.803773 0.037 Uiso 1 1 calc R U . . .
H12B H 1.084090 0.060865 0.786319 0.037 Uiso 1 1 calc R U . . .
H12C H 0.881885 0.078757 0.746354 0.037 Uiso 1 1 calc R U . . .
N1 N 0.7829(2) -0.1582(2) 0.55387(11) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.8793(2) -0.1358(2) 0.87296(11) 0.0172(3) Uani 1 1 d . . . . .
CL1 Cl 0.31559(8) 0.54689(6) 0.91670(3) 0.02273(11) Uani 1 1 d . . . . .
CL2 Cl 0.43820(7) 0.24088(6) 0.76455(3) 0.01787(10) Uani 1 1 d . . . . .
CL3 Cl 0.57955(7) 0.52789(5) 0.61063(3) 0.01558(9) Uani 1 1 d . . . . .
CL4 Cl 0.45138(7) 0.83132(5) 0.76951(3) 0.01678(9) Uani 1 1 d . . . . .
CL5 Cl 0.00202(6) 0.66310(6) 0.70814(3) 0.01599(9) Uani 1 1 d . . . . .
TE01 Te 0.43186(2) 0.53852(2) 0.76539(2) 0.01063(4) Uani 1 1 d . . . . .
O1 O 0.6883(2) 0.49538(18) 0.80341(10) 0.0172(3) Uani 1 1 d . . . . .
H1N H 0.806(4) -0.234(3) 0.5806(18) 0.039(9) Uiso 1 1 d . . . . .
H1O H 0.753(4) 0.537(3) 0.7726(18) 0.038(9) Uiso 1 1 d . . . . .
H2N H 0.923(4) -0.182(3) 0.8292(18) 0.041(8) Uiso 1 1 d . . . . .


_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
C1 N1 1.342(3) . ?
C1 C2 1.363(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.379(3) . ?
C4 C5 1.370(3) . ?
C5 N1 1.345(3) . ?
C5 C6 1.490(3) . ?
C7 N2 1.350(3) . ?
C7 C8 1.365(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.388(3) . ?
C11 N2 1.339(3) . ?
C11 C12 1.494(3) . ?
CL1 TE01 2.4562(5) . ?
CL2 TE01 2.5207(5) . ?
CL3 TE01 2.5738(5) . ?
CL4 TE01 2.5131(5) . ?
TE01 O1 1.9063(14) . ?

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
N1 C1 C2 119.7(2) . . ?
C1 C2 C3 118.6(2) . . ?
C4 C3 C2 120.0(2) . . ?
C5 C4 C3 120.5(2) . . ?
N1 C5 C4 117.43(19) . . ?
N1 C5 C6 118.0(2) . . ?
C4 C5 C6 124.6(2) . . ?
N2 C7 C8 119.7(2) . . ?
C7 C8 C9 118.6(2) . . ?
C10 C9 C8 120.3(2) . . ?
C9 C10 C11 119.7(2) . . ?
N2 C11 C10 118.0(2) . . ?
N2 C11 C12 118.05(18) . . ?
C10 C11 C12 123.9(2) . . ?
C1 N1 C5 123.73(19) . . ?
C11 N2 C7 123.62(18) . . ?
O1 TE01 CL1 87.65(5) . . ?
O1 TE01 CL4 88.81(5) . . ?
CL1 TE01 CL4 89.760(17) . . ?
O1 TE01 CL2 86.88(5) . . ?
CL1 TE01 CL2 90.246(17) . . ?
CL4 TE01 CL2 175.691(16) . . ?
O1 TE01 CL3 88.10(5) . . ?
CL1 TE01 CL3 175.719(17) . . ?
CL4 TE01 CL3 89.683(15) . . ?
CL2 TE01 CL3 89.991(15) . . ?

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 0.8(3) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 N1 0.9(3) . . . . ?
C3 C4 C5 C6 -179.6(2) . . . . ?
N2 C7 C8 C9 2.2(3) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 N2 1.4(3) . . . . ?
C9 C10 C11 C12 -177.16(19) . . . . ?
C2 C1 N1 C5 -1.6(3) . . . . ?
C4 C5 N1 C1 0.7(3) . . . . ?
C6 C5 N1 C1 -178.78(19) . . . . ?
C10 C11 N2 C7 -0.1(3) . . . . ?
C12 C11 N2 C7 178.53(19) . . . . ?
C8 C7 N2 C11 -1.7(3) . . . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.086

