# Supplementary Information (SI) for RSC Advances.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2482355'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Howard University Washington DC
United States of America
;
_audit_update_record             
;
2025-08-23 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H15 Br3 Te'
_chemical_formula_sum            'C12 H15 Br3 Te'
_chemical_formula_weight         526.57

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'
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                   8.1805(3)
_cell_length_b                   19.8262(6)
_cell_length_c                   9.5995(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.090(3)
_cell_angle_gamma                90
_cell_volume                     1541.43(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5683
_cell_measurement_theta_min      3.0602
_cell_measurement_theta_max      40.8635

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.7306
_exptl_crystal_size_mid          0.2786
_exptl_crystal_size_min          0.0739
_exptl_absorpt_coefficient_mu    9.681
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_T_max  0.505
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_reflns_number            19655
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.066
_diffrn_reflns_theta_max         40.964
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9887
_reflns_number_gt                6600
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0154P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9887
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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
Te Te 0.24515(2) 0.52432(2) 0.34717(2) 0.01413(4) Uani 1 1 d . . . . .
Br1 Br 0.53774(3) 0.59094(2) 0.40158(3) 0.01826(6) Uani 1 1 d . . . . .
Br2 Br -0.04380(4) 0.46457(2) 0.28330(3) 0.02544(8) Uani 1 1 d . . . . .
Br3 Br 0.03508(4) 0.66185(2) 0.42605(3) 0.02776(8) Uani 1 1 d . . . . .
C1 C 0.3431(3) 0.46627(16) 0.1922(3) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.5001(3) 0.43900(17) 0.2220(3) 0.0162(5) Uani 1 1 d . . . . .
H2A H 0.5632 0.4463 0.3092 0.019 Uiso 1 1 calc R U . . .
C7 C 0.1703(3) 0.60292(16) 0.2060(3) 0.0166(5) Uani 1 1 d . . . . .
H7A H 0.1892 0.5983 0.1132 0.020 Uiso 1 1 calc R U . . .
C8 C 0.0980(3) 0.65842(18) 0.2414(3) 0.0175(6) Uani 1 1 d . . . . .
C3 C 0.5621(3) 0.40069(18) 0.1203(3) 0.0191(6) Uani 1 1 d . . . . .
H3A H 0.6666 0.3816 0.1398 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2482(3) 0.45664(18) 0.0612(3) 0.0193(6) Uani 1 1 d . . . . .
H6A H 0.1426 0.4749 0.0424 0.023 Uiso 1 1 calc R U . . .
C9 C 0.0693(4) 0.72285(18) 0.1555(3) 0.0205(6) Uani 1 1 d . . . . .
C5 C 0.3131(4) 0.41961(19) -0.0405(3) 0.0213(6) Uani 1 1 d . . . . .
H5A H 0.2524 0.4140 -0.1292 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4694(4) 0.39081(19) -0.0097(3) 0.0217(6) Uani 1 1 d . . . . .
H4A H 0.5115 0.3648 -0.0771 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1943(4) 0.77537(19) 0.2219(4) 0.0264(7) Uani 1 1 d . . . . .
H11A H 0.3042 0.7581 0.2234 0.040 Uiso 1 1 calc R U . . .
H11B H 0.1748 0.7847 0.3163 0.040 Uiso 1 1 calc R U . . .
H11C H 0.1821 0.8161 0.1674 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0990(5) 0.7095(2) 0.0042(3) 0.0289(8) Uani 1 1 d . . . . .
H10A H 0.2128 0.6980 0.0034 0.043 Uiso 1 1 calc R U . . .
H10B H 0.0726 0.7493 -0.0514 0.043 Uiso 1 1 calc R U . . .
H10C H 0.0302 0.6729 -0.0342 0.043 Uiso 1 1 calc R U . . .
C12 C -0.1074(4) 0.7500(2) 0.1529(4) 0.0293(7) Uani 1 1 d . . . . .
H12A H -0.1284 0.7578 0.2475 0.044 Uiso 1 1 calc R U . . .
H12B H -0.1849 0.7176 0.1084 0.044 Uiso 1 1 calc R U . . .
H12C H -0.1190 0.7916 0.1011 0.044 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
Te C7 2.099(3) . ?
Te C1 2.125(3) . ?
Te Br2 2.6379(4) . ?
Te Br1 2.7193(4) . ?
Br3 C8 1.915(3) . ?
C1 C2 1.386(4) . ?
C1 C6 1.395(4) . ?
C2 C3 1.388(4) . ?
C2 H2A 0.9300 . ?
C7 C8 1.316(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.521(5) . ?
C3 C4 1.380(4) . ?
C3 H3A 0.9300 . ?
C6 C5 1.386(4) . ?
C6 H6A 0.9300 . ?
C9 C10 1.529(4) . ?
C9 C11 1.534(5) . ?
C9 C12 1.539(4) . ?
C5 C4 1.394(4) . ?
C5 H5A 0.9300 . ?
C4 H4A 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
C7 Te C1 93.13(11) . . ?
C7 Te Br2 90.73(8) . . ?
C1 Te Br2 90.45(8) . . ?
C7 Te Br1 86.13(8) . . ?
C1 Te Br1 89.38(8) . . ?
Br2 Te Br1 176.839(13) . . ?
C2 C1 C6 121.0(3) . . ?
C2 C1 Te 119.74(19) . . ?
C6 C1 Te 119.2(2) . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C8 C7 Te 123.7(2) . . ?
C8 C7 H7A 118.2 . . ?
Te C7 H7A 118.2 . . ?
C7 C8 C9 127.1(2) . . ?
C7 C8 Br3 117.3(2) . . ?
C9 C8 Br3 115.5(2) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 H6A 120.4 . . ?
C1 C6 H6A 120.4 . . ?
C8 C9 C10 109.7(3) . . ?
C8 C9 C11 107.6(2) . . ?
C10 C9 C11 109.0(3) . . ?
C8 C9 C12 112.1(3) . . ?
C10 C9 C12 108.6(3) . . ?
C11 C9 C12 109.8(3) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
C6 C1 C2 C3 -1.0(5) . . . . ?
Te C1 C2 C3 179.5(2) . . . . ?
Te C7 C8 C9 167.5(2) . . . . ?
Te C7 C8 Br3 -7.7(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
Te C1 C6 C5 179.1(3) . . . . ?
C7 C8 C9 C10 13.6(4) . . . . ?
Br3 C8 C9 C10 -171.1(2) . . . . ?
C7 C8 C9 C11 -104.9(3) . . . . ?
Br3 C8 C9 C11 70.4(3) . . . . ?
C7 C8 C9 C12 134.3(3) . . . . ?
Br3 C8 C9 C12 -50.4(3) . . . . ?
C1 C6 C5 C4 2.0(5) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C6 C5 C4 C3 -2.0(5) . . . . ?

_refine_diff_density_max         1.811
_refine_diff_density_min         -2.954
_refine_diff_density_rms         0.260

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_snb-1
_database_code_depnum_ccdc_archive 'CCDC 2482356'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Howard University Washington DC
United States of America
;
_audit_update_record             
;
2025-08-23 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_snb-1               
;
PROBLEM: Hirshfeld Test Diff for    Te2      --Br1B     .       11.3 s.u.  
RESPONSE: Br1b is a terminal Br attached to Te2 so it's thermal parameters
are larger.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 Br3 Te'
_chemical_formula_sum            'C15 H13 Br3 Te'
_chemical_formula_weight         560.58

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'
Te Te -0.5308 1.6751 '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                   8.1272(4)
_cell_length_b                   13.6069(6)
_cell_length_c                   17.3929(6)
_cell_angle_alpha                106.777(3)
_cell_angle_beta                 96.291(3)
_cell_angle_gamma                106.069(4)
_cell_volume                     1731.66(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6220
_cell_measurement_theta_min      3.5833
_cell_measurement_theta_max      73.9300

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.7841
_exptl_crystal_size_mid          0.5897
_exptl_crystal_size_min          0.2016
_exptl_absorpt_coefficient_mu    8.625
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.009
_exptl_absorpt_correction_T_max  0.133
_exptl_absorpt_process_details   
;
 ?
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_reflns_number            11387
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.652
_diffrn_reflns_theta_max         26.316
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6769
_reflns_number_gt                6008
_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       
;
 ?
;
_computing_cell_refinement       
;
 ?
;
_computing_data_reduction        
;
 ?
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0596P)²+2.7106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6769
_refine_ls_number_parameters     377
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.094
_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
Te1 Te 0.80745(5) 0.24295(3) 0.13593(2) 0.04371(12) Uani 1 1 d . . . . .
Br1A Br 1.10984(10) 0.33705(6) 0.10397(5) 0.0683(2) Uani 1 1 d . . . . .
Br2A Br 0.49109(9) 0.13640(5) 0.15859(4) 0.05754(17) Uani 1 1 d . . . . .
Br3A Br 0.56723(12) 0.38218(6) 0.07290(5) 0.0756(2) Uani 1 1 d . . . . .
C1A C 0.6951(8) 0.2114(5) 0.0139(4) 0.0522(13) Uani 1 1 d . . . . .
H1 H 0.712383 0.155164 -0.026243 0.063 Uiso 1 1 calc R U . . .
C2A C 0.6012(7) 0.2665(4) -0.0095(3) 0.0468(11) Uani 1 1 d . . . . .
C3A C 0.5140(8) 0.2458(5) -0.0941(4) 0.0507(12) Uani 1 1 d . . . . .
C4A C 0.4728(12) 0.3248(6) -0.1206(5) 0.074(2) Uani 1 1 d . . . . .
H4AA H 0.504486 0.395458 -0.084429 0.089 Uiso 1 1 calc R U . . .
C5A C 0.3861(14) 0.3000(7) -0.1994(5) 0.085(3) Uani 1 1 d . . . . .
H5AA H 0.358911 0.354305 -0.215170 0.102 Uiso 1 1 calc R U . . .
C6A C 0.3380(11) 0.1975(6) -0.2556(4) 0.0693(18) Uani 1 1 d . . . . .
C7A C 0.3833(10) 0.1195(6) -0.2303(4) 0.0644(16) Uani 1 1 d . . . . .
H7AA H 0.356331 0.049939 -0.267716 0.077 Uiso 1 1 calc R U . . .
C8A C 0.4677(9) 0.1425(5) -0.1509(4) 0.0566(14) Uani 1 1 d . . . . .
H8AA H 0.493824 0.087791 -0.135169 0.068 Uiso 1 1 calc R U . . .
C9A C 0.2384(15) 0.1684(8) -0.3418(5) 0.096(3) Uani 1 1 d . . . . .
H9AA H 0.198669 0.227087 -0.346324 0.143 Uiso 1 1 calc R U . . .
H9AB H 0.139536 0.104089 -0.354279 0.143 Uiso 1 1 calc R U . . .
H9AC H 0.313687 0.155487 -0.379774 0.143 Uiso 1 1 calc R U . . .
C10A C 0.8726(7) 0.0997(5) 0.1189(3) 0.0481(12) Uani 1 1 d . . . . .
C11A C 0.7916(8) 0.0087(4) 0.0496(3) 0.0502(12) Uani 1 1 d . . . . .
H11A H 0.706020 0.009834 0.010069 0.060 Uiso 1 1 calc R U . . .
C12A C 0.8389(9) -0.0838(5) 0.0399(4) 0.0600(15) Uani 1 1 d . . . . .
H12A H 0.788711 -0.144146 -0.007191 0.072 Uiso 1 1 calc R U . . .
C13A C 0.9615(9) -0.0855(6) 0.1009(5) 0.0639(16) Uani 1 1 d . . . . .
H13A H 0.991913 -0.147989 0.095041 0.077 Uiso 1 1 calc R U . . .
C14A C 1.0398(10) 0.0049(6) 0.1709(5) 0.0679(17) Uani 1 1 d . . . . .
H14A H 1.121527 0.002551 0.211592 0.082 Uiso 1 1 calc R U . . .
C15A C 0.9959(9) 0.0990(6) 0.1800(4) 0.0606(15) Uani 1 1 d . . . . .
H15A H 1.048477 0.160159 0.226282 0.073 Uiso 1 1 calc R U . . .
Te2 Te 0.64208(6) 0.24257(3) 0.37428(2) 0.05788(15) Uani 1 1 d . . . . .
Br1B Br 0.32195(14) 0.15431(8) 0.39376(6) 0.0928(3) Uani 1 1 d . . . . .
Br2B Br 0.97455(12) 0.33812(8) 0.36065(5) 0.0792(2) Uani 1 1 d . . . . .
Br3B Br 0.7436(9) 0.0845(5) 0.4815(4) 0.0714(17) Uani 0.383(3) 1 d . U P A 1
Br3C Br 0.8151(8) 0.1006(5) 0.4761(3) 0.0689(17) Uani 0.388(3) 1 d . U P A 2
Br3D Br 0.666(2) 0.0750(16) 0.4879(12) 0.072(3) Uani 0.085(3) 1 d . U P A 3
Br3E Br 0.8888(16) 0.1257(11) 0.4717(8) 0.076(3) Uani 0.144(3) 1 d . U P A 4
C1B C 0.7283(10) 0.2928(6) 0.5005(4) 0.0617(16) Uani 1 1 d . . . . .
H1B H 0.729658 0.361429 0.531511 0.074 Uiso 1 1 calc R U . . .
C2B C 0.7816(12) 0.2331(6) 0.5395(4) 0.0688(19) Uani 1 1 d . . . . .
C3B C 0.8407(10) 0.2668(5) 0.6287(4) 0.0601(15) Uani 1 1 d . . . . .
C4B C 0.7913(12) 0.1950(6) 0.6719(5) 0.075(2) Uani 1 1 d . . . . .
H4BA H 0.725105 0.122793 0.644004 0.090 Uiso 1 1 calc R U . . .
C5B C 0.8424(11) 0.2328(6) 0.7572(5) 0.075(2) Uani 1 1 d . . . . .
H5BA H 0.810307 0.184462 0.785585 0.090 Uiso 1 1 calc R U . . .
C6B C 0.9386(10) 0.3392(6) 0.8006(4) 0.0626(16) Uani 1 1 d . . . . .
C7B C 0.9855(11) 0.4098(5) 0.7572(4) 0.0663(18) Uani 1 1 d . . . . .
H7BA H 1.049466 0.482212 0.785527 0.080 Uiso 1 1 calc R U . . .
C8B C 0.9393(11) 0.3750(5) 0.6730(4) 0.0642(17) Uani 1 1 d . . . . .
H8BA H 0.973999 0.423716 0.645169 0.077 Uiso 1 1 calc R U . . .
C9B C 0.9913(13) 0.3793(8) 0.8927(4) 0.084(2) Uani 1 1 d . . . . .
H9BA H 0.914957 0.331101 0.914199 0.127 Uiso 1 1 calc R U . . .
H9BB H 0.982981 0.450747 0.914210 0.127 Uiso 1 1 calc R U . . .
H9BC H 1.109660 0.381670 0.908540 0.127 Uiso 1 1 calc R U . . .
C10B C 0.5876(9) 0.3856(5) 0.3742(4) 0.0578(14) Uani 1 1 d . . . . .
C11B C 0.6933(11) 0.4854(6) 0.4313(4) 0.0691(18) Uani 1 1 d . . . . .
H11B H 0.786384 0.489687 0.469776 0.083 Uiso 1 1 calc R U . . .
C12B C 0.6546(13) 0.5779(7) 0.4286(6) 0.083(2) Uani 1 1 d . . . . .
H12B H 0.722894 0.645159 0.466020 0.099 Uiso 1 1 calc R U . . .
C13B C 0.5187(13) 0.5716(8) 0.3724(6) 0.085(2) Uani 1 1 d . . . . .
H13B H 0.494835 0.634419 0.371754 0.102 Uiso 1 1 calc R U . . .
C14B C 0.4155(13) 0.4722(8) 0.3159(5) 0.084(2) Uani 1 1 d . . . . .
H14B H 0.324552 0.468838 0.276750 0.100 Uiso 1 1 calc R U . . .
C15B C 0.4475(11) 0.3782(7) 0.3176(5) 0.0718(19) Uani 1 1 d . . . . .
H15B H 0.375760 0.311023 0.281350 0.086 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
Te1 C1A 2.086(6) . ?
Te1 C10A 2.107(6) . ?
Te1 Br1A 2.6375(8) . ?
Te1 Br2A 2.7123(7) . ?
Te1 Br2B 3.7067(9) . ?
Br1A Br3A 4.6135(12) . ?
Br2A Te2 3.5422(7) . ?
Br3A C2A 1.906(6) . ?
C1A C2A 1.318(8) . ?
C1A H1 0.9300 . ?
C2A C3A 1.473(8) . ?
C3A C8A 1.384(9) . ?
C3A C4A 1.391(9) . ?
C4A C5A 1.369(11) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.372(11) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.380(10) . ?
C6A C9A 1.508(10) . ?
C7A C8A 1.380(9) . ?
C7A H7AA 0.9300 . ?
C8A H8AA 0.9300 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A C15A 1.383(9) . ?
C10A C11A 1.389(8) . ?
C11A C12A 1.385(9) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.384(10) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.390(10) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.393(10) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
Te2 C1B 2.075(6) . ?
Te2 C10B 2.113(7) . ?
Te2 Br1B 2.6504(12) . ?
Te2 Br2B 2.7242(11) . ?
Br3B C2B 1.901(9) . ?
Br3C C2B 1.931(9) . ?
Br3D C2B 1.97(2) . ?
Br3E C2B 2.055(15) . ?
C1B C2B 1.326(10) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.466(9) . ?
C3B C4B 1.396(10) . ?
C3B C8B 1.400(9) . ?
C4B C5B 1.395(10) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.375(10) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.386(10) . ?
C6B C9B 1.504(9) . ?
C7B C8B 1.375(9) . ?
C7B H7BA 0.9300 . ?
C8B H8BA 0.9300 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B C15B 1.381(10) . ?
C10B C11B 1.399(9) . ?
C11B C12B 1.391(12) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.359(13) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.386(13) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.382(12) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?

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
C1A Te1 C10A 97.6(2) . . ?
C1A Te1 Br1A 87.57(18) . . ?
C10A Te1 Br1A 89.82(16) . . ?
C1A Te1 Br2A 89.35(18) . . ?
C10A Te1 Br2A 88.36(16) . . ?
Br1A Te1 Br2A 176.19(2) . . ?
C1A Te1 Br2B 170.04(17) . . ?
C10A Te1 Br2B 92.17(15) . . ?
Br1A Te1 Br2B 94.38(2) . . ?
Br2A Te1 Br2B 89.04(2) . . ?
Te1 Br1A Br3A 46.146(19) . . ?
Te1 Br2A Te2 90.95(2) . . ?
C2A Br3A Br1A 62.61(17) . . ?
C2A C1A Te1 123.8(4) . . ?
C2A C1A H1 118.1 . . ?
Te1 C1A H1 118.1 . . ?
C1A C2A C3A 126.2(5) . . ?
C1A C2A Br3A 118.0(4) . . ?
C3A C2A Br3A 115.7(4) . . ?
C8A C3A C4A 117.4(6) . . ?
C8A C3A C2A 119.2(5) . . ?
C4A C3A C2A 123.4(6) . . ?
C5A C4A C3A 120.9(7) . . ?
C5A C4A H4AA 119.6 . . ?
C3A C4A H4AA 119.6 . . ?
C4A C5A C6A 122.0(7) . . ?
C4A C5A H5AA 119.0 . . ?
C6A C5A H5AA 119.0 . . ?
C5A C6A C7A 117.3(6) . . ?
C5A C6A C9A 122.6(7) . . ?
C7A C6A C9A 120.1(7) . . ?
C8A C7A C6A 121.4(6) . . ?
C8A C7A H7AA 119.3 . . ?
C6A C7A H7AA 119.3 . . ?
C7A C8A C3A 120.9(6) . . ?
C7A C8A H8AA 119.5 . . ?
C3A C8A H8AA 119.5 . . ?
C6A C9A H9AA 109.5 . . ?
C6A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C6A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C15A C10A C11A 121.4(6) . . ?
C15A C10A Te1 117.5(4) . . ?
C11A C10A Te1 121.1(4) . . ?
C12A C11A C10A 119.7(6) . . ?
C12A C11A H11A 120.2 . . ?
C10A C11A H11A 120.2 . . ?
C13A C12A C11A 119.4(6) . . ?
C13A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C12A C13A C14A 120.8(6) . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A H13A 119.6 . . ?
C13A C14A C15A 120.0(6) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C10A C15A C14A 118.7(6) . . ?
C10A C15A H15A 120.6 . . ?
C14A C15A H15A 120.6 . . ?
C1B Te2 C10B 95.3(3) . . ?
C1B Te2 Br1B 88.8(2) . . ?
C10B Te2 Br1B 91.1(2) . . ?
C1B Te2 Br2B 89.1(2) . . ?
C10B Te2 Br2B 88.4(2) . . ?
Br1B Te2 Br2B 177.74(3) . . ?
C1B Te2 Br2A 175.65(19) . . ?
C10B Te2 Br2A 88.87(16) . . ?
Br1B Te2 Br2A 89.85(3) . . ?
Br2B Te2 Br2A 92.35(2) . . ?
Te2 Br2B Te1 87.34(2) . . ?
C2B C1B Te2 124.0(5) . . ?
C2B C1B H1B 118.0 . . ?
Te2 C1B H1B 118.0 . . ?
C1B C2B C3B 124.7(6) . . ?
C1B C2B Br3B 119.2(5) . . ?
C3B C2B Br3B 115.2(5) . . ?
C1B C2B Br3C 118.9(5) . . ?
C3B C2B Br3C 115.8(5) . . ?
C1B C2B Br3D 114.9(8) . . ?
C3B C2B Br3D 113.1(8) . . ?
C1B C2B Br3E 114.6(7) . . ?
C3B C2B Br3E 115.0(7) . . ?
C4B C3B C8B 118.6(6) . . ?
C4B C3B C2B 121.6(7) . . ?
C8B C3B C2B 119.7(6) . . ?
C5B C4B C3B 119.3(7) . . ?
C5B C4B H4BA 120.4 . . ?
C3B C4B H4BA 120.4 . . ?
C6B C5B C4B 122.1(6) . . ?
C6B C5B H5BA 119.0 . . ?
C4B C5B H5BA 119.0 . . ?
C5B C6B C7B 118.1(6) . . ?
C5B C6B C9B 121.7(7) . . ?
C7B C6B C9B 120.3(7) . . ?
C8B C7B C6B 121.4(7) . . ?
C8B C7B H7BA 119.3 . . ?
C6B C7B H7BA 119.3 . . ?
C7B C8B C3B 120.6(6) . . ?
C7B C8B H8BA 119.7 . . ?
C3B C8B H8BA 119.7 . . ?
C6B C9B H9BA 109.5 . . ?
C6B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C6B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C15B C10B C11B 121.5(7) . . ?
C15B C10B Te2 119.0(5) . . ?
C11B C10B Te2 119.5(5) . . ?
C12B C11B C10B 117.8(7) . . ?
C12B C11B H11B 121.1 . . ?
C10B C11B H11B 121.1 . . ?
C13B C12B C11B 121.1(8) . . ?
C13B C12B H12B 119.4 . . ?
C11B C12B H12B 119.4 . . ?
C12B C13B C14B 120.4(8) . . ?
C12B C13B H13B 119.8 . . ?
C14B C13B H13B 119.8 . . ?
C15B C14B C13B 120.2(8) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C10B C15B C14B 118.9(7) . . ?
C10B C15B H15B 120.5 . . ?
C14B C15B H15B 120.5 . . ?

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
Te1 C1A C2A C3A -177.9(4) . . . . ?
Te1 C1A C2A Br3A 0.4(7) . . . . ?
C1A C2A C3A C8A 25.3(9) . . . . ?
Br3A C2A C3A C8A -153.0(5) . . . . ?
C1A C2A C3A C4A -155.6(8) . . . . ?
Br3A C2A C3A C4A 26.1(9) . . . . ?
C8A C3A C4A C5A 1.5(13) . . . . ?
C2A C3A C4A C5A -177.6(8) . . . . ?
C3A C4A C5A C6A -0.8(16) . . . . ?
C4A C5A C6A C7A -1.1(15) . . . . ?
C4A C5A C6A C9A 178.4(10) . . . . ?
C5A C6A C7A C8A 2.4(13) . . . . ?
C9A C6A C7A C8A -177.2(9) . . . . ?
C6A C7A C8A C3A -1.7(12) . . . . ?
C4A C3A C8A C7A -0.3(11) . . . . ?
C2A C3A C8A C7A 178.9(6) . . . . ?
C15A C10A C11A C12A -2.2(10) . . . . ?
Te1 C10A C11A C12A 179.3(5) . . . . ?
C10A C11A C12A C13A 2.5(10) . . . . ?
C11A C12A C13A C14A -1.2(11) . . . . ?
C12A C13A C14A C15A -0.4(12) . . . . ?
C11A C10A C15A C14A 0.6(11) . . . . ?
Te1 C10A C15A C14A 179.1(6) . . . . ?
C13A C14A C15A C10A 0.7(12) . . . . ?
Te2 C1B C2B C3B -179.1(6) . . . . ?
Te2 C1B C2B Br3B -10.7(11) . . . . ?
Te2 C1B C2B Br3C 9.6(11) . . . . ?
Te2 C1B C2B Br3D -31.2(11) . . . . ?
Te2 C1B C2B Br3E 28.9(10) . . . . ?
C1B C2B C3B C4B 138.2(9) . . . . ?
Br3B C2B C3B C4B -30.7(11) . . . . ?
Br3C C2B C3B C4B -50.3(11) . . . . ?
Br3D C2B C3B C4B -10.3(12) . . . . ?
Br3E C2B C3B C4B -69.9(11) . . . . ?
C1B C2B C3B C8B -37.5(13) . . . . ?
Br3B C2B C3B C8B 153.6(7) . . . . ?
Br3C C2B C3B C8B 134.0(7) . . . . ?
Br3D C2B C3B C8B 174.0(8) . . . . ?
Br3E C2B C3B C8B 114.4(8) . . . . ?
C8B C3B C4B C5B -0.4(13) . . . . ?
C2B C3B C4B C5B -176.2(8) . . . . ?
C3B C4B C5B C6B 0.7(15) . . . . ?
C4B C5B C6B C7B -0.2(14) . . . . ?
C4B C5B C6B C9B 179.3(9) . . . . ?
C5B C6B C7B C8B -0.7(13) . . . . ?
C9B C6B C7B C8B 179.8(8) . . . . ?
C6B C7B C8B C3B 1.0(13) . . . . ?
C4B C3B C8B C7B -0.4(12) . . . . ?
C2B C3B C8B C7B 175.4(8) . . . . ?
C15B C10B C11B C12B -1.1(12) . . . . ?
Te2 C10B C11B C12B 179.2(6) . . . . ?
C10B C11B C12B C13B -0.1(14) . . . . ?
C11B C12B C13B C14B -0.2(16) . . . . ?
C12B C13B C14B C15B 1.6(16) . . . . ?
C11B C10B C15B C14B 2.4(13) . . . . ?
Te2 C10B C15B C14B -177.9(7) . . . . ?
C13B C14B C15B C10B -2.6(15) . . . . ?

_refine_diff_density_max         1.184
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.127

