# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Cmpd_1_LCG1_94_A_100K
_database_code_depnum_ccdc_archive 'CCDC 2033160'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            TeCl6(C5H6N)2
_chemical_formula_moiety         'Cl6 Te, 2(C5 H6 N)'
_chemical_formula_sum            'C10 H12 Cl6 N2 Te1'
_chemical_formula_weight         500.52

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.199(5)
_cell_length_b                   7.980(5)
_cell_length_c                   8.046(5)
_cell_angle_alpha                82.393(13)
_cell_angle_beta                 66.181(17)
_cell_angle_gamma                83.673(16)
_cell_volume                     418.3(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    180
_cell_measurement_theta_min      2.5761
_cell_measurement_theta_max      19.9526
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.048
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240

_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_T_max  0.746

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            2099
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_full        28.52
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?

_refine_special_details          
;
;

_reflns_number_total             2099
_reflns_number_gt                1557
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0850
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_number_reflns         2099
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.796
_refine_diff_density_min         -1.345
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1_2 0.4311(7) 0.7213(5) 0.7539(6) 0.0218(11) Uani d . . . 1 . .
H H6_2 0.477984 0.813228 0.688063 0.026 Uiso calc U . R 1 . .
C C2_2 0.1974(8) 0.5901(7) 1.0215(7) 0.0213(12) Uani d . . . 1 . .
H H2_2 0.089663 0.596931 1.134477 0.026 Uiso calc U . R 1 . .
C C3_2 0.2847(8) 0.4347(7) 0.9613(8) 0.0238(13) Uani d . . . 1 . .
H H3_2 0.234279 0.335348 1.032654 0.029 Uiso calc U . R 1 . .
C C4_2 0.4470(8) 0.4277(7) 0.7946(7) 0.0225(13) Uani d . . . 1 . .
H H4_2 0.505408 0.323465 0.752611 0.027 Uiso calc U . R 1 . .
C C5_2 0.5216(8) 0.5744(7) 0.6918(7) 0.0207(12) Uani d . . . 1 . .
H H5_2 0.633122 0.571657 0.580783 0.025 Uiso calc U . R 1 . .
C C1_2 0.2727(8) 0.7338(7) 0.9117(7) 0.0224(13) Uani d . . . 1 . .
H H1_2 0.21314 0.839689 0.947341 0.027 Uiso calc U . R 1 . .
Te Te1_1 1.0 1.0 0.5 0.01300(16) Uani d . P S 1 . .
Cl Cl2_1 0.77541(19) 0.90185(15) 0.35681(17) 0.0196(3) Uani d . . . 1 . .
Cl Cl3_1 1.08081(19) 0.69146(15) 0.58100(17) 0.0205(3) Uani d . . . 1 . .
Cl Cl1_1 0.69728(18) 1.00163(15) 0.80112(16) 0.0200(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1_2 C1_2 . 1.327(6) ?
N1_2 C5_2 . 1.331(6) ?
N1_2 H6_2 . 0.86 ?
C2_2 C1_2 . 1.368(7) ?
C2_2 C3_2 . 1.382(7) ?
C2_2 H2_2 . 0.93 ?
C3_2 C4_2 . 1.381(7) ?
C3_2 H3_2 . 0.93 ?
C4_2 C5_2 . 1.366(7) ?
C4_2 H4_2 . 0.93 ?
C5_2 H5_2 . 0.93 ?
C1_2 H1_2 . 0.93 ?
Te1_1 Cl1_1 . 2.5212(18) ?
Te1_1 Cl1_1 2_776 2.5212(18) ?
Te1_1 Cl3_1 2_776 2.5280(19) ?
Te1_1 Cl3_1 . 2.5280(19) ?
Te1_1 Cl2_1 . 2.5646(17) ?
Te1_1 Cl2_1 2_776 2.5647(17) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1_2 N1_2 C5_2 . . 123.6(4) ?
C1_2 N1_2 H6_2 . . 118.2 ?
C5_2 N1_2 H6_2 . . 118.2 ?
C1_2 C2_2 C3_2 . . 118.7(5) ?
C1_2 C2_2 H2_2 . . 120.7 ?
C3_2 C2_2 H2_2 . . 120.7 ?
C4_2 C3_2 C2_2 . . 119.7(5) ?
C4_2 C3_2 H3_2 . . 120.1 ?
C2_2 C3_2 H3_2 . . 120.1 ?
C5_2 C4_2 C3_2 . . 119.7(5) ?
C5_2 C4_2 H4_2 . . 120.1 ?
C3_2 C4_2 H4_2 . . 120.1 ?
N1_2 C5_2 C4_2 . . 118.6(5) ?
N1_2 C5_2 H5_2 . . 120.7 ?
C4_2 C5_2 H5_2 . . 120.7 ?
N1_2 C1_2 C2_2 . . 119.6(5) ?
N1_2 C1_2 H1_2 . . 120.2 ?
C2_2 C1_2 H1_2 . . 120.2 ?
Cl1_1 Te1_1 Cl1_1 . 2_776 180.0 ?
Cl1_1 Te1_1 Cl3_1 . 2_776 90.71(5) ?
Cl1_1 Te1_1 Cl3_1 2_776 2_776 89.29(5) ?
Cl1_1 Te1_1 Cl3_1 . . 89.29(5) ?
Cl1_1 Te1_1 Cl3_1 2_776 . 90.71(5) ?
Cl3_1 Te1_1 Cl3_1 2_776 . 180.0 ?
Cl1_1 Te1_1 Cl2_1 . . 89.23(7) ?
Cl1_1 Te1_1 Cl2_1 2_776 . 90.77(7) ?
Cl3_1 Te1_1 Cl2_1 2_776 . 92.10(5) ?
Cl3_1 Te1_1 Cl2_1 . . 87.90(5) ?
Cl1_1 Te1_1 Cl2_1 . 2_776 90.77(7) ?
Cl1_1 Te1_1 Cl2_1 2_776 2_776 89.23(7) ?
Cl3_1 Te1_1 Cl2_1 2_776 2_776 87.90(5) ?
Cl3_1 Te1_1 Cl2_1 . 2_776 92.10(5) ?
Cl2_1 Te1_1 Cl2_1 . 2_776 180.0 ?

####################################################################### 
# 
# 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_Cmpd_5_LCG1_93_B_100K
_database_code_depnum_ccdc_archive 'CCDC 2033164'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'Br6 Te, 2(C5 H6 N)'
_chemical_formula_sum            'C10 H12 Br6 N2 Te1'
_chemical_formula_weight         767.22

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.422(5)
_cell_length_b                   8.222(4)
_cell_length_c                   8.248(5)
_cell_angle_alpha                83.086(14)
_cell_angle_beta                 67.185(17)
_cell_angle_gamma                84.495(17)
_cell_volume                     459.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    596
_cell_measurement_theta_min      2.4807
_cell_measurement_theta_max      25.8360
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.059
_exptl_crystal_density_diffrn    2.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             348

_exptl_absorpt_coefficient_mu    14.641
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_T_max  0.48

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            2287
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?

_refine_special_details          
;
;

_reflns_number_total             2287
_reflns_number_gt                2033
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0451
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_number_reflns         2287
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0138P)²+0.7950P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.752
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1_1 -0.07878(4) 0.81835(4) 0.91864(4) 0.01518(8) Uani d . . . 1 . .
Te Te1_1 0 0.5 1.0 0.00964(7) Uani d . P S 1 . .
Br Br2_1 0.30713(4) 0.49742(4) 0.69133(4) 0.01491(8) Uani d . . . 1 . .
Br Br3_1 -0.23060(4) 0.39809(4) 0.84814(4) 0.01554(8) Uani d . . . 1 . .
C C1_2 0.4824(5) 0.9227(4) 0.8007(5) 0.0199(7) Uani d . . . 1 . .
H H1_2 0.373386 0.922037 0.906191 0.024 Uiso calc U . R 1 . .
N N1_2 0.5761(4) 0.7818(3) 0.7416(4) 0.0183(6) Uani d . . . 1 . .
H H6_2 0.534376 0.691676 0.804234 0.022 Uiso calc U . R 1 . .
C C2_2 0.5478(5) 1.0682(4) 0.7051(5) 0.0209(7) Uani d . . . 1 . .
H H2_2 0.48596 1.167514 0.745948 0.025 Uiso calc U . R 1 . .
C C3_2 0.7088(5) 1.0648(4) 0.5453(4) 0.0210(7) Uani d . . . 1 . .
H H3_2 0.755336 1.162246 0.478218 0.025 Uiso calc U . R 1 . .
C C4_2 0.7990(5) 0.9157(4) 0.4872(4) 0.0204(7) Uani d . . . 1 . .
H H4_2 0.904377 0.912036 0.379543 0.025 Uiso calc U . R 1 . .
C C5_2 0.7316(5) 0.7737(4) 0.5898(4) 0.0203(7) Uani d . . . 1 . .
H H5_2 0.793291 0.672806 0.554332 0.024 Uiso calc U . R 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1_1 0.01734(15) 0.00998(15) 0.01792(15) -0.00010(11) -0.00707(12) 0.00060(11)
Te1_1 0.00945(12) 0.00864(13) 0.01032(12) -0.00147(9) -0.00323(10) -0.00006(9)
Br2_1 0.01391(14) 0.01449(15) 0.01246(14) -0.00270(11) -0.00013(11)
-0.00205(11)
Br3_1 0.01753(15) 0.01382(16) 0.01843(15) -0.00294(12) -0.01036(12) 0.00042(11)
C1_2 0.0164(15) 0.0212(17) 0.0222(16) -0.0030(13) -0.0080(13) 0.0012(13)
N1_2 0.0223(14) 0.0140(14) 0.0223(14) -0.0057(11) -0.0132(12) 0.0040(11)
C2_2 0.0256(17) 0.0113(16) 0.0288(17) 0.0027(13) -0.0149(15) -0.0003(13)
C3_2 0.0230(17) 0.0186(17) 0.0243(17) -0.0083(13) -0.0131(15) 0.0077(13)
C4_2 0.0242(17) 0.0217(17) 0.0155(15) -0.0018(14) -0.0088(13) 0.0027(13)
C5_2 0.0285(18) 0.0144(16) 0.0234(16) 0.0009(13) -0.0152(15) -0.0048(13)

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1_1 Te1_1 . 2.6889(12) ?
Te1_1 Br2_1 2_567 2.6797(13) ?
Te1_1 Br2_1 . 2.6797(13) ?
Te1_1 Br3_1 2_567 2.7184(11) ?
Te1_1 Br3_1 . 2.7184(11) ?
C1_2 N1_2 . 1.335(4) ?
C1_2 C2_2 . 1.370(5) ?
C1_2 H1_2 . 0.93 ?
N1_2 C5_2 . 1.337(4) ?
N1_2 H6_2 . 0.86 ?
C2_2 C3_2 . 1.395(5) ?
C2_2 H2_2 . 0.93 ?
C3_2 C4_2 . 1.384(5) ?
C3_2 H3_2 . 0.93 ?
C4_2 C5_2 . 1.369(5) ?
C4_2 H4_2 . 0.93 ?
C5_2 H5_2 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br2_1 Te1_1 Br2_1 2_567 . 180.0 ?
Br2_1 Te1_1 Br1_1 2_567 2_567 89.38(3) ?
Br2_1 Te1_1 Br1_1 . 2_567 90.62(3) ?
Br2_1 Te1_1 Br1_1 2_567 . 90.61(3) ?
Br2_1 Te1_1 Br1_1 . . 89.39(3) ?
Br1_1 Te1_1 Br1_1 2_567 . 180.0 ?
Br2_1 Te1_1 Br3_1 2_567 2_567 90.25(5) ?
Br2_1 Te1_1 Br3_1 . 2_567 89.75(5) ?
Br1_1 Te1_1 Br3_1 2_567 2_567 92.61(3) ?
Br1_1 Te1_1 Br3_1 . 2_567 87.39(3) ?
Br2_1 Te1_1 Br3_1 2_567 . 89.75(5) ?
Br2_1 Te1_1 Br3_1 . . 90.25(5) ?
Br1_1 Te1_1 Br3_1 2_567 . 87.40(3) ?
Br1_1 Te1_1 Br3_1 . . 92.61(3) ?
Br3_1 Te1_1 Br3_1 2_567 . 180.0 ?
N1_2 C1_2 C2_2 . . 119.6(3) ?
N1_2 C1_2 H1_2 . . 120.2 ?
C2_2 C1_2 H1_2 . . 120.2 ?
C1_2 N1_2 C5_2 . . 123.3(3) ?
C1_2 N1_2 H6_2 . . 118.3 ?
C5_2 N1_2 H6_2 . . 118.3 ?
C1_2 C2_2 C3_2 . . 118.8(3) ?
C1_2 C2_2 H2_2 . . 120.6 ?
C3_2 C2_2 H2_2 . . 120.6 ?
C4_2 C3_2 C2_2 . . 119.6(3) ?
C4_2 C3_2 H3_2 . . 120.2 ?
C2_2 C3_2 H3_2 . . 120.2 ?
C5_2 C4_2 C3_2 . . 119.4(3) ?
C5_2 C4_2 H4_2 . . 120.3 ?
C3_2 C4_2 H4_2 . . 120.3 ?
N1_2 C5_2 C4_2 . . 119.2(3) ?
N1_2 C5_2 H5_2 . . 120.4 ?
C4_2 C5_2 H5_2 . . 120.4 ?

####################################################################### 
# 
# 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_Cmpd_8_BW1_100C_100K
_database_code_depnum_ccdc_archive 'CCDC 2033167'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C5 H5 I N), Br6 Te'
_chemical_formula_sum            'C10 H10 Br6 I2 N2 Te1'
_chemical_formula_iupac          ?
_chemical_formula_weight         1019.00

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   8.9647(15)
_cell_length_b                   7.5318(13)
_cell_length_c                   16.476(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.618(7)
_cell_angle_gamma                90
_cell_volume                     1081.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    980
_cell_measurement_theta_min      2.3772
_cell_measurement_theta_max      25.0846
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.069
_exptl_crystal_density_diffrn    3.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904

_exptl_absorpt_coefficient_mu    15.313
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            30697
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             2672
_reflns_number_gt                2337
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_gt          0.0334
_refine_ls_wR_factor_ref         0.0348
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_number_reflns         2672
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0060P)²+1.8457P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.615
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te1_1 0 0.5 0.5 0.01006(6) Uani d . P S 1 . .
Br Br2_1 0.17376(4) 0.79388(4) 0.53912(2) 0.01506(7) Uani d . . . 1 . .
Br Br3_1 0.03899(4) 0.44267(4) 0.66595(2) 0.01452(7) Uani d . . . 1 . .
Br Br4_1 -0.25999(4) 0.68438(4) 0.49654(2) 0.01486(7) Uani d . . . 1 . .
C C6_2 0.4428(4) 0.4749(4) 0.7791(2) 0.0161(7) Uani d . . . 1 . .
H H6_2 0.36022 0.432417 0.800705 0.019 Uiso calc U . R 1 . .
C C7_2 0.5872(4) 0.4878(4) 0.8302(2) 0.0147(7) Uani d . . . 1 . .
H H7_2 0.605699 0.454957 0.887339 0.018 Uiso calc U . R 1 . .
C C8_2 0.7052(4) 0.5494(4) 0.7970(2) 0.0118(6) Uani d . . . 1 . .
C C9_2 0.6784(4) 0.5939(4) 0.7125(2) 0.0145(7) Uani d . . . 1 . .
H H9_2 0.759868 0.633009 0.689066 0.017 Uiso calc U . R 1 . .
C C10_2 0.5308(4) 0.5800(4) 0.6639(2) 0.0168(7) Uani d . . . 1 . .
H H10_2 0.509104 0.610838 0.606446 0.02 Uiso calc U . R 1 . .
I I11_2 0.92552(3) 0.58309(3) 0.87287(2) 0.01691(6) Uani d . . . 1 . .
N N12_2 0.4182(3) 0.5225(4) 0.69841(17) 0.0161(6) Uani d . . . 1 . .
H H12_2 0.324375 0.515638 0.666901 0.019 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te1_1 Br2_1 3_566 2.6960(5) ?
Te1_1 Br2_1 . 2.6960(5) ?
Te1_1 Br4_1 3_566 2.7021(5) ?
Te1_1 Br4_1 . 2.7022(5) ?
Te1_1 Br3_1 3_566 2.7083(5) ?
Te1_1 Br3_1 . 2.7083(5) ?
C6_2 N12_2 . 1.344(4) ?
C6_2 C7_2 . 1.371(5) ?
C6_2 H6_2 . 0.95 ?
C7_2 C8_2 . 1.380(4) ?
C7_2 H7_2 . 0.95 ?
C8_2 C9_2 . 1.396(4) ?
C8_2 I11_2 . 2.090(3) ?
C9_2 C10_2 . 1.380(5) ?
C9_2 H9_2 . 0.95 ?
C10_2 N12_2 . 1.341(4) ?
C10_2 H10_2 . 0.95 ?
N12_2 H12_2 . 0.88 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br2_1 Te1_1 Br2_1 3_566 . 180.0 ?
Br2_1 Te1_1 Br4_1 3_566 3_566 91.723(16) ?
Br2_1 Te1_1 Br4_1 . 3_566 88.277(16) ?
Br2_1 Te1_1 Br4_1 3_566 . 88.277(16) ?
Br2_1 Te1_1 Br4_1 . . 91.723(16) ?
Br4_1 Te1_1 Br4_1 3_566 . 180.0 ?
Br2_1 Te1_1 Br3_1 3_566 3_566 87.684(11) ?
Br2_1 Te1_1 Br3_1 . 3_566 92.317(11) ?
Br4_1 Te1_1 Br3_1 3_566 3_566 90.506(12) ?
Br4_1 Te1_1 Br3_1 . 3_566 89.493(12) ?
Br2_1 Te1_1 Br3_1 3_566 . 92.316(11) ?
Br2_1 Te1_1 Br3_1 . . 87.683(11) ?
Br4_1 Te1_1 Br3_1 3_566 . 89.493(12) ?
Br4_1 Te1_1 Br3_1 . . 90.508(11) ?
Br3_1 Te1_1 Br3_1 3_566 . 180.0 ?
N12_2 C6_2 C7_2 . . 120.0(3) ?
N12_2 C6_2 H6_2 . . 120.0 ?
C7_2 C6_2 H6_2 . . 120.0 ?
C6_2 C7_2 C8_2 . . 118.8(3) ?
C6_2 C7_2 H7_2 . . 120.6 ?
C8_2 C7_2 H7_2 . . 120.6 ?
C7_2 C8_2 C9_2 . . 120.5(3) ?
C7_2 C8_2 I11_2 . . 120.5(2) ?
C9_2 C8_2 I11_2 . . 118.9(2) ?
C10_2 C9_2 C8_2 . . 118.5(3) ?
C10_2 C9_2 H9_2 . . 120.8 ?
C8_2 C9_2 H9_2 . . 120.8 ?
N12_2 C10_2 C9_2 . . 119.6(3) ?
N12_2 C10_2 H10_2 . . 120.2 ?
C9_2 C10_2 H10_2 . . 120.2 ?
C10_2 N12_2 C6_2 . . 122.7(3) ?
C10_2 N12_2 H12_2 . . 118.6 ?
C6_2 N12_2 H12_2 . . 118.6 ?

####################################################################### 
# 
# 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_Cmpd_4_BW1_92_C
_database_code_depnum_ccdc_archive 'CCDC 2033163'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            TeCl6(C5H5NI)2
_chemical_formula_moiety         '2(C5 H5 I N), Cl6 Te'
_chemical_formula_sum            'C10 H10 Cl6 I2 N2 Te'
_chemical_formula_iupac          ?
_chemical_formula_weight         752.30

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   8.6332(4)
_cell_length_b                   7.4476(3)
_cell_length_c                   15.9893(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.507(2)
_cell_angle_gamma                90
_cell_volume                     1003.66(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1962
_cell_measurement_theta_min      2.4819
_cell_measurement_theta_max      32.9595
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.096
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688

_exptl_absorpt_coefficient_mu    5.350
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            15774
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             2404
_reflns_number_gt                2055
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0517
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_number_reflns         2404
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.618
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te1_1 1.0 0.5 0.5 0.01157(8) Uani d . P S 1 . .
Cl Cl2_1 0.74822(9) 0.68002(10) 0.49732(4) 0.01707(16) Uani d . . . 1 . .
Cl Cl3_1 0.82718(9) 0.22020(10) 0.46203(4) 0.01558(16) Uani d . . . 1 . .
Cl Cl1_1 0.96461(9) 0.55612(10) 0.33956(4) 0.01698(16) Uani d . . . 1 . .
N N1_2 0.5911(3) 0.4696(3) 0.29952(16) 0.0184(6) Uani d . . . 1 . .
H H6_2 0.688238 0.475479 0.330924 0.022 Uiso calc U . R 1 . .
I I1_2 0.06680(2) 0.41190(3) 0.12540(2) 0.01896(7) Uani d . . . 1 . .
C C2_2 0.4176(4) 0.5042(4) 0.16514(19) 0.0170(7) Uani d . . . 1 . .
H H2_2 0.398972 0.536075 0.10628 0.02 Uiso calc U . R 1 . .
C C3_2 0.2949(4) 0.4455(4) 0.20174(19) 0.0145(6) Uani d . . . 1 . .
C C4_2 0.3225(4) 0.4021(4) 0.28849(19) 0.0165(6) Uani d . . . 1 . .
H H4_2 0.237896 0.363809 0.313568 0.02 Uiso calc U . R 1 . .
C C5_2 0.4730(4) 0.4154(4) 0.3368(2) 0.0197(7) Uani d . . . 1 . .
H H5_2 0.49447 0.386844 0.396116 0.024 Uiso calc U . R 1 . .
C C1_2 0.5664(4) 0.5148(4) 0.2165(2) 0.0178(7) Uani d . . . 1 . .
H H1_2 0.652772 0.554465 0.193213 0.021 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te1_1 Cl2_1 3_766 2.5463(7) ?
Te1_1 Cl2_1 . 2.5464(7) ?
Te1_1 Cl1_1 . 2.5513(7) ?
Te1_1 Cl1_1 3_766 2.5513(7) ?
Te1_1 Cl3_1 3_766 2.5582(7) ?
Te1_1 Cl3_1 . 2.5582(7) ?
N1_2 C1_2 . 1.340(4) ?
N1_2 C5_2 . 1.350(4) ?
N1_2 H6_2 . 0.88 ?
I1_2 C3_2 . 2.095(3) ?
C2_2 C1_2 . 1.369(5) ?
C2_2 C3_2 . 1.387(4) ?
C2_2 H2_2 . 0.95 ?
C3_2 C4_2 . 1.394(4) ?
C4_2 C5_2 . 1.364(5) ?
C4_2 H4_2 . 0.95 ?
C5_2 H5_2 . 0.95 ?
C1_2 H1_2 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2_1 Te1_1 Cl2_1 3_766 . 180.0 ?
Cl2_1 Te1_1 Cl1_1 3_766 . 91.09(2) ?
Cl2_1 Te1_1 Cl1_1 . . 88.91(2) ?
Cl2_1 Te1_1 Cl1_1 3_766 3_766 88.91(2) ?
Cl2_1 Te1_1 Cl1_1 . 3_766 91.09(2) ?
Cl1_1 Te1_1 Cl1_1 . 3_766 180.0 ?
Cl2_1 Te1_1 Cl3_1 3_766 3_766 88.46(2) ?
Cl2_1 Te1_1 Cl3_1 . 3_766 91.54(2) ?
Cl1_1 Te1_1 Cl3_1 . 3_766 92.40(2) ?
Cl1_1 Te1_1 Cl3_1 3_766 3_766 87.60(2) ?
Cl2_1 Te1_1 Cl3_1 3_766 . 91.54(2) ?
Cl2_1 Te1_1 Cl3_1 . . 88.46(2) ?
Cl1_1 Te1_1 Cl3_1 . . 87.60(2) ?
Cl1_1 Te1_1 Cl3_1 3_766 . 92.40(2) ?
Cl3_1 Te1_1 Cl3_1 3_766 . 180.0 ?
C1_2 N1_2 C5_2 . . 122.6(3) ?
C1_2 N1_2 H6_2 . . 118.7 ?
C5_2 N1_2 H6_2 . . 118.7 ?
C1_2 C2_2 C3_2 . . 117.9(3) ?
C1_2 C2_2 H2_2 . . 121.0 ?
C3_2 C2_2 H2_2 . . 121.0 ?
C2_2 C3_2 C4_2 . . 120.7(3) ?
C2_2 C3_2 I1_2 . . 119.9(2) ?
C4_2 C3_2 I1_2 . . 119.3(2) ?
C5_2 C4_2 C3_2 . . 118.9(3) ?
C5_2 C4_2 H4_2 . . 120.5 ?
C3_2 C4_2 H4_2 . . 120.5 ?
N1_2 C5_2 C4_2 . . 119.3(3) ?
N1_2 C5_2 H5_2 . . 120.3 ?
C4_2 C5_2 H5_2 . . 120.3 ?
N1_2 C1_2 C2_2 . . 120.5(3) ?
N1_2 C1_2 H1_2 . . 119.8 ?
C2_2 C1_2 H1_2 . . 119.8 ?

####################################################################### 
# 
# 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_Cmpd_6_LCG1_40_D
_database_code_depnum_ccdc_archive 'CCDC 2033165'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'Br6 Te, 2(C5 H5 Cl N)'
_chemical_formula_sum            'C10 H10 Br6 Cl2 N2 Te1'
_chemical_formula_iupac          ?
_chemical_formula_weight         836.10

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.7464(9)
_cell_length_b                   17.5435(9)
_cell_length_c                   7.2116(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.301(4)
_cell_angle_gamma                90
_cell_volume                     1023.80(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1384
_cell_measurement_theta_min      2.3181
_cell_measurement_theta_max      32.8459
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760

_exptl_absorpt_coefficient_mu    13.416
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            14501
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_refine_special_details          
;
;

_reflns_number_total             2540
_reflns_number_gt                2286
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0346
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_number_reflns         2540
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0097P)²+0.4698P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Br Br -0.2901 2.4595 '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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te1_1 0.5 0.5 0.5 0.00980(5) Uani d . P S 1 . .
Br Br2_1 0.44268(3) 0.63709(2) 0.31734(4) 0.01470(6) Uani d . . . 1 . .
Br Br3_1 0.19030(3) 0.45669(2) 0.27162(4) 0.01539(6) Uani d . . . 1 . .
Br Br1_1 0.61906(3) 0.44197(2) 0.23225(3) 0.01220(5) Uani d . . . 1 . .
N N1_2 0.7411(3) 0.61904(11) 0.1275(3) 0.0161(4) Uani d . . . 1 . .
H H1_2 0.663724 0.583966 0.083513 0.019 Uiso calc U . R 1 . .
Cl Cl1_2 1.12839(8) 0.79493(4) 0.35489(10) 0.02350(14) Uani d . . . 1 . .
C C2_2 0.8912(3) 0.59799(14) 0.2513(4) 0.0163(5) Uani d . . . 1 . .
H H2_2 0.91269 0.54611 0.290223 0.02 Uiso calc U . R 1 . .
C C3_2 1.0156(3) 0.65120(14) 0.3231(4) 0.0166(5) Uani d . . . 1 . .
H H3_2 1.123583 0.63679 0.410662 0.02 Uiso calc U . R 1 . .
C C4_2 0.9787(3) 0.72632(14) 0.2642(4) 0.0146(5) Uani d . . . 1 . .
C C5_2 0.8200(3) 0.74745(14) 0.1345(3) 0.0156(5) Uani d . . . 1 . .
H H5_2 0.794501 0.79903 0.094649 0.019 Uiso calc U . R 1 . .
C C6_2 0.7019(3) 0.69140(14) 0.0663(4) 0.0158(5) Uani d . . . 1 . .
H H6_2 0.593286 0.703707 -0.023598 0.019 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te1_1 Br3_1 . 2.6910(3) ?
Te1_1 Br3_1 3_666 2.6910(3) ?
Te1_1 Br2_1 3_666 2.6961(3) ?
Te1_1 Br2_1 . 2.6961(3) ?
Te1_1 Br1_1 3_666 2.7157(3) ?
Te1_1 Br1_1 . 2.7158(3) ?
N1_2 C2_2 . 1.329(3) ?
N1_2 C6_2 . 1.345(3) ?
N1_2 H1_2 . 0.88 ?
Cl1_2 C4_2 . 1.715(2) ?
C2_2 C3_2 . 1.377(3) ?
C2_2 H2_2 . 0.95 ?
C3_2 C4_2 . 1.385(3) ?
C3_2 H3_2 . 0.95 ?
C4_2 C5_2 . 1.398(3) ?
C5_2 C6_2 . 1.375(3) ?
C5_2 H5_2 . 0.95 ?
C6_2 H6_2 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br3_1 Te1_1 Br3_1 . 3_666 180.000(14) ?
Br3_1 Te1_1 Br2_1 . 3_666 90.259(8) ?
Br3_1 Te1_1 Br2_1 3_666 3_666 89.741(8) ?
Br3_1 Te1_1 Br2_1 . . 89.742(8) ?
Br3_1 Te1_1 Br2_1 3_666 . 90.258(8) ?
Br2_1 Te1_1 Br2_1 3_666 . 180.0 ?
Br3_1 Te1_1 Br1_1 . 3_666 88.424(10) ?
Br3_1 Te1_1 Br1_1 3_666 3_666 91.576(10) ?
Br2_1 Te1_1 Br1_1 3_666 3_666 92.141(8) ?
Br2_1 Te1_1 Br1_1 . 3_666 87.858(8) ?
Br3_1 Te1_1 Br1_1 . . 91.576(10) ?
Br3_1 Te1_1 Br1_1 3_666 . 88.424(9) ?
Br2_1 Te1_1 Br1_1 3_666 . 87.858(8) ?
Br2_1 Te1_1 Br1_1 . . 92.142(8) ?
Br1_1 Te1_1 Br1_1 3_666 . 180.0 ?
C2_2 N1_2 C6_2 . . 123.1(2) ?
C2_2 N1_2 H1_2 . . 118.4 ?
C6_2 N1_2 H1_2 . . 118.4 ?
N1_2 C2_2 C3_2 . . 120.1(2) ?
N1_2 C2_2 H2_2 . . 119.9 ?
C3_2 C2_2 H2_2 . . 119.9 ?
C2_2 C3_2 C4_2 . . 118.1(2) ?
C2_2 C3_2 H3_2 . . 120.9 ?
C4_2 C3_2 H3_2 . . 120.9 ?
C3_2 C4_2 C5_2 . . 120.9(2) ?
C3_2 C4_2 Cl1_2 . . 119.74(19) ?
C5_2 C4_2 Cl1_2 . . 119.31(19) ?
C6_2 C5_2 C4_2 . . 118.0(2) ?
C6_2 C5_2 H5_2 . . 121.0 ?
C4_2 C5_2 H5_2 . . 121.0 ?
N1_2 C6_2 C5_2 . . 119.6(2) ?
N1_2 C6_2 H6_2 . . 120.2 ?
C5_2 C6_2 H6_2 . . 120.2 ?

####################################################################### 
# 
# 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_Cmpd_7_LCG1_94_B_100K
_database_code_depnum_ccdc_archive 'CCDC 2033166'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            (C5H5NBr)2TeBr6
_chemical_formula_moiety         'Br6 Te, 2(C5 H5 Br N)'
_chemical_formula_sum            'C10 H10 Br8 N2 Te1'
_chemical_formula_iupac          ?
_chemical_formula_weight         925.08

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2851(10)
_cell_length_b                   8.5325(12)
_cell_length_c                   9.3609(12)
_cell_angle_alpha                74.465(6)
_cell_angle_beta                 84.590(6)
_cell_angle_gamma                68.607(6)
_cell_volume                     521.99(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    884
_cell_measurement_theta_min      2.2594
_cell_measurement_theta_max      26.6733
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.034
_exptl_crystal_density_diffrn    2.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416

_exptl_absorpt_coefficient_mu    16.728
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            20573
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_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       -12
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
;

_reflns_number_total             2591
_reflns_number_gt                2149
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0882
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_restrained_S_all      1.218
_refine_ls_number_reflns         2591
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+8.1709P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.065
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te1_1 0.5 0.5 0.5 0.01067(15) Uani d . P S 1 . .
Br Br2_1 0.30843(12) 0.48852(10) 0.76167(8) 0.01491(17) Uani d . . . 1 . .
Br Br3_1 0.75660(11) 0.59407(10) 0.61905(9) 0.01498(17) Uani d . . . 1 . .
Br Br1_1 0.28243(12) 0.84158(10) 0.40751(9) 0.01663(18) Uani d . . . 1 . .
Br Br1_2 0.07093(12) 0.22842(10) 1.07456(9) 0.01782(18) Uani d . . . 1 . .
C C2_2 0.1395(12) 0.1526(10) 0.7937(9) 0.0159(16) Uani d . . . 1 . .
H H2_2 0.04742 0.266743 0.757682 0.019 Uiso calc U . R 1 . .
C C3_2 0.1888(12) 0.0877(11) 0.9424(9) 0.0156(16) Uani d . . . 1 . .
C C4_2 0.3256(11) -0.0777(11) 0.9953(9) 0.0147(16) Uani d . . . 1 . .
H H4_2 0.359167 -0.121398 1.097562 0.018 Uiso calc U . R 1 . .
C C5_2 0.4121(11) -0.1777(10) 0.8959(9) 0.0148(16) Uani d . . . 1 . .
H H5_2 0.506872 -0.291404 0.928106 0.018 Uiso calc U . R 1 . .
C C1_2 0.2269(12) 0.0480(11) 0.6994(9) 0.0175(17) Uani d . . . 1 . .
H H1_2 0.193738 0.088113 0.596947 0.021 Uiso calc U . R 1 . .
N N1_2 0.3585(10) -0.1099(9) 0.7523(8) 0.0175(14) Uani d . . . 1 . .
H H6_2 0.413916 -0.173974 0.689508 0.021 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te1_1 Br2_1 . 2.6989(8) ?
Te1_1 Br2_1 2_666 2.6989(8) ?
Te1_1 Br1_1 . 2.7006(9) ?
Te1_1 Br1_1 2_666 2.7006(9) ?
Te1_1 Br3_1 . 2.7106(8) ?
Te1_1 Br3_1 2_666 2.7106(8) ?
Br1_2 C3_2 . 1.885(8) ?
C2_2 C1_2 . 1.372(11) ?
C2_2 C3_2 . 1.382(11) ?
C2_2 H2_2 . 0.95 ?
C3_2 C4_2 . 1.387(11) ?
C4_2 C5_2 . 1.383(10) ?
C4_2 H4_2 . 0.95 ?
C5_2 N1_2 . 1.346(10) ?
C5_2 H5_2 . 0.95 ?
C1_2 N1_2 . 1.330(10) ?
C1_2 H1_2 . 0.95 ?
N1_2 H6_2 . 0.88 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br2_1 Te1_1 Br2_1 . 2_666 180.0 ?
Br2_1 Te1_1 Br1_1 . . 89.52(2) ?
Br2_1 Te1_1 Br1_1 2_666 . 90.48(2) ?
Br2_1 Te1_1 Br1_1 . 2_666 90.48(2) ?
Br2_1 Te1_1 Br1_1 2_666 2_666 89.52(2) ?
Br1_1 Te1_1 Br1_1 . 2_666 180.0 ?
Br2_1 Te1_1 Br3_1 . . 87.26(3) ?
Br2_1 Te1_1 Br3_1 2_666 . 92.74(3) ?
Br1_1 Te1_1 Br3_1 . . 87.66(3) ?
Br1_1 Te1_1 Br3_1 2_666 . 92.35(3) ?
Br2_1 Te1_1 Br3_1 . 2_666 92.74(3) ?
Br2_1 Te1_1 Br3_1 2_666 2_666 87.26(3) ?
Br1_1 Te1_1 Br3_1 . 2_666 92.35(3) ?
Br1_1 Te1_1 Br3_1 2_666 2_666 87.65(3) ?
Br3_1 Te1_1 Br3_1 . 2_666 180.0 ?
C1_2 C2_2 C3_2 . . 118.3(8) ?
C1_2 C2_2 H2_2 . . 120.8 ?
C3_2 C2_2 H2_2 . . 120.8 ?
C2_2 C3_2 C4_2 . . 121.1(7) ?
C2_2 C3_2 Br1_2 . . 119.3(6) ?
C4_2 C3_2 Br1_2 . . 119.6(6) ?
C5_2 C4_2 C3_2 . . 118.6(7) ?
C5_2 C4_2 H4_2 . . 120.7 ?
C3_2 C4_2 H4_2 . . 120.7 ?
N1_2 C5_2 C4_2 . . 118.3(7) ?
N1_2 C5_2 H5_2 . . 120.9 ?
C4_2 C5_2 H5_2 . . 120.9 ?
N1_2 C1_2 C2_2 . . 119.6(8) ?
N1_2 C1_2 H1_2 . . 120.2 ?
C2_2 C1_2 H1_2 . . 120.2 ?
C1_2 N1_2 C5_2 . . 124.1(7) ?
C1_2 N1_2 H6_2 . . 117.9 ?
C5_2 N1_2 H6_2 . . 117.9 ?

####################################################################### 
# 
# 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_Cmpd_3_MNH1_29_B
_database_code_depnum_ccdc_archive 'CCDC 2033162'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            TeCl6(C5H5NBr)2
_chemical_formula_moiety         'Cl6 Te, 2(C5 H5 Br N)'
_chemical_formula_sum            'C10 H10 Br2 Cl6 N2 Te1'
_chemical_formula_iupac          ?
_chemical_formula_weight         658.30

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.2920(13)
_cell_length_b                   16.532(3)
_cell_length_c                   7.0432(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.658(6)
_cell_angle_gamma                90
_cell_volume                     956.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    956
_cell_measurement_theta_min      2.4767
_cell_measurement_theta_max      27.6328
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.038
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616

_exptl_absorpt_coefficient_mu    6.560
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            11355
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_refine_special_details          
;
;

_reflns_number_total             2372
_reflns_number_gt                2048
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0625
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_number_reflns         2372
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+0.9972P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te1_1 0 0.5 0.5 0.01174(8) Uani d . P S 1 . .
Cl Cl2_1 0.09498(10) 0.55758(5) 0.19652(11) 0.01612(16) Uani d . . . 1 . .
Cl Cl3_1 0.03972(10) 0.63790(5) 0.65502(11) 0.01694(17) Uani d . . . 1 . .
Cl Cl1_1 0.29214(10) 0.46374(5) 0.62095(12) 0.01774(17) Uani d . . . 1 . .
N N1_2 0.2437(3) 0.38927(17) 0.0625(4) 0.0167(6) Uani d . . . 1 . .
H H1_2 0.166341 0.425973 0.04477 0.02 Uiso calc U . R 1 . .
Br Br1_2 0.64234(4) 0.19694(2) 0.16247(5) 0.01856(9) Uani d . . . 1 . .
C C2_2 0.3935(4) 0.4126(2) 0.1387(5) 0.0163(7) Uani d . . . 1 . .
H H2_2 0.414409 0.46751 0.172911 0.02 Uiso calc U . R 1 . .
C C3_2 0.5164(4) 0.3564(2) 0.1667(5) 0.0168(7) Uani d . . . 1 . .
H H3_2 0.62369 0.371973 0.218135 0.02 Uiso calc U . R 1 . .
C C4_2 0.4802(4) 0.2760(2) 0.1179(4) 0.0149(6) Uani d . . . 1 . .
C C5_2 0.3235(4) 0.2537(2) 0.0410(5) 0.0161(7) Uani d . . . 1 . .
H H5_2 0.298057 0.198927 0.008976 0.019 Uiso calc U . R 1 . .
C C6_2 0.2068(4) 0.3126(2) 0.0123(5) 0.0171(7) Uani d . . . 1 . .
H H6_2 0.099402 0.299095 -0.043317 0.021 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te1_1 Cl3_1 3_566 2.5302(9) ?
Te1_1 Cl3_1 . 2.5302(9) ?
Te1_1 Cl1_1 . 2.5304(9) ?
Te1_1 Cl1_1 3_566 2.5304(9) ?
Te1_1 Cl2_1 3_566 2.5581(9) ?
Te1_1 Cl2_1 . 2.5581(9) ?
N1_2 C6_2 . 1.341(4) ?
N1_2 C2_2 . 1.342(4) ?
N1_2 H1_2 . 0.88 ?
Br1_2 C4_2 . 1.871(3) ?
C2_2 C3_2 . 1.373(5) ?
C2_2 H2_2 . 0.95 ?
C3_2 C4_2 . 1.397(5) ?
C3_2 H3_2 . 0.95 ?
C4_2 C5_2 . 1.389(5) ?
C5_2 C6_2 . 1.369(5) ?
C5_2 H5_2 . 0.95 ?
C6_2 H6_2 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl3_1 Te1_1 Cl3_1 3_566 . 180.0 ?
Cl3_1 Te1_1 Cl1_1 3_566 . 89.75(3) ?
Cl3_1 Te1_1 Cl1_1 . . 90.26(3) ?
Cl3_1 Te1_1 Cl1_1 3_566 3_566 90.26(3) ?
Cl3_1 Te1_1 Cl1_1 . 3_566 89.74(3) ?
Cl1_1 Te1_1 Cl1_1 . 3_566 180.0 ?
Cl3_1 Te1_1 Cl2_1 3_566 3_566 89.34(3) ?
Cl3_1 Te1_1 Cl2_1 . 3_566 90.66(3) ?
Cl1_1 Te1_1 Cl2_1 . 3_566 91.04(3) ?
Cl1_1 Te1_1 Cl2_1 3_566 3_566 88.96(3) ?
Cl3_1 Te1_1 Cl2_1 3_566 . 90.67(3) ?
Cl3_1 Te1_1 Cl2_1 . . 89.33(3) ?
Cl1_1 Te1_1 Cl2_1 . . 88.96(3) ?
Cl1_1 Te1_1 Cl2_1 3_566 . 91.04(3) ?
Cl2_1 Te1_1 Cl2_1 3_566 . 180.0 ?
C6_2 N1_2 C2_2 . . 122.9(3) ?
C6_2 N1_2 H1_2 . . 118.5 ?
C2_2 N1_2 H1_2 . . 118.5 ?
N1_2 C2_2 C3_2 . . 119.6(3) ?
N1_2 C2_2 H2_2 . . 120.2 ?
C3_2 C2_2 H2_2 . . 120.2 ?
C2_2 C3_2 C4_2 . . 118.5(3) ?
C2_2 C3_2 H3_2 . . 120.8 ?
C4_2 C3_2 H3_2 . . 120.8 ?
C5_2 C4_2 C3_2 . . 120.5(3) ?
C5_2 C4_2 Br1_2 . . 119.6(3) ?
C3_2 C4_2 Br1_2 . . 119.8(3) ?
C6_2 C5_2 C4_2 . . 118.4(3) ?
C6_2 C5_2 H5_2 . . 120.8 ?
C4_2 C5_2 H5_2 . . 120.8 ?
N1_2 C6_2 C5_2 . . 120.1(3) ?
N1_2 C6_2 H6_2 . . 120.0 ?
C5_2 C6_2 H6_2 . . 120.0 ?

####################################################################### 
# 
# 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_Cmpd_2_MNH1_35_A
_database_code_depnum_ccdc_archive 'CCDC 2033161'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            TeCl6(C5H5ClN)2
_chemical_formula_moiety         'Cl6 Te, 2(C5 H5 Cl N)'
_chemical_formula_sum            'C10 H10 Cl8 N2 Te1'
_chemical_formula_iupac          ?
_chemical_formula_weight         569.40

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.5752(13)
_cell_length_b                   16.942(3)
_cell_length_c                   6.9993(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.504(7)
_cell_angle_gamma                90
_cell_volume                     939.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1158
_cell_measurement_theta_min      2.5540
_cell_measurement_theta_max      28.8465
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.095
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544

_exptl_absorpt_coefficient_mu    2.713
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            29232
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_refine_special_details          
;
;

_reflns_number_total             2336
_reflns_number_gt                2160
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0139
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0318
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_number_reflns         2336
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0101P)²+0.4779P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te1_1 0 0.5 0 0.00946(4) Uani d . P S 1 . .
Cl Cl2_1 0.05131(4) 0.63382(2) 0.17394(5) 0.01514(7) Uani d . . . 1 . .
Cl Cl3_1 -0.11110(4) 0.44462(2) 0.26426(5) 0.01282(7) Uani d . . . 1 . .
Cl Cl1_1 0.29843(4) 0.45936(2) 0.22171(5) 0.01586(7) Uani d . . . 1 . .
N N1_2 0.23576(15) 0.38251(7) 0.62350(19) 0.0151(2) Uani d . . . 1 . .
H H1_2 0.155822 0.418458 0.578869 0.018 Uiso calc U . R 1 . .
Cl Cl1_2 0.63529(5) 0.20171(2) 0.85574(6) 0.02117(8) Uani d . . . 1 . .
C C2_2 0.39240(18) 0.40563(9) 0.7427(2) 0.0170(3) Uani d . . . 1 . .
H H2_2 0.415361 0.45985 0.776412 0.02 Uiso calc U . R 1 . .
C C3_2 0.51992(18) 0.35083(9) 0.8163(2) 0.0161(3) Uani d . . . 1 . .
H H3_2 0.631605 0.366318 0.900862 0.019 Uiso calc U . R 1 . .
C C4_2 0.48082(18) 0.27230(9) 0.7635(2) 0.0139(3) Uani d . . . 1 . .
C C5_2 0.31716(18) 0.24959(9) 0.6385(2) 0.0147(3) Uani d . . . 1 . .
H H5_2 0.290604 0.195799 0.602175 0.018 Uiso calc U . R 1 . .
C C6_2 0.19538(18) 0.30701(9) 0.5691(2) 0.0151(3) Uani d . . . 1 . .
H H6_2 0.082891 0.293337 0.48299 0.018 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te1_1 Cl1_1 . 2.5281(5) ?
Te1_1 Cl1_1 3_565 2.5281(5) ?
Te1_1 Cl2_1 3_565 2.5310(5) ?
Te1_1 Cl2_1 . 2.5310(4) ?
Te1_1 Cl3_1 3_565 2.5609(4) ?
Te1_1 Cl3_1 . 2.5609(4) ?
N1_2 C2_2 . 1.3402(19) ?
N1_2 C6_2 . 1.3417(19) ?
N1_2 H1_2 . 0.88 ?
Cl1_2 C4_2 . 1.7166(15) ?
C2_2 C3_2 . 1.376(2) ?
C2_2 H2_2 . 0.95 ?
C3_2 C4_2 . 1.387(2) ?
C3_2 H3_2 . 0.95 ?
C4_2 C5_2 . 1.394(2) ?
C5_2 C6_2 . 1.373(2) ?
C5_2 H5_2 . 0.95 ?
C6_2 H6_2 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1_1 Te1_1 Cl1_1 . 3_565 179.999(15) ?
Cl1_1 Te1_1 Cl2_1 . 3_565 90.003(13) ?
Cl1_1 Te1_1 Cl2_1 3_565 3_565 89.998(13) ?
Cl1_1 Te1_1 Cl2_1 . . 89.997(13) ?
Cl1_1 Te1_1 Cl2_1 3_565 . 90.003(13) ?
Cl2_1 Te1_1 Cl2_1 3_565 . 180.0 ?
Cl1_1 Te1_1 Cl3_1 . 3_565 88.518(15) ?
Cl1_1 Te1_1 Cl3_1 3_565 3_565 91.483(15) ?
Cl2_1 Te1_1 Cl3_1 3_565 3_565 91.433(13) ?
Cl2_1 Te1_1 Cl3_1 . 3_565 88.566(13) ?
Cl1_1 Te1_1 Cl3_1 . . 91.482(15) ?
Cl1_1 Te1_1 Cl3_1 3_565 . 88.517(15) ?
Cl2_1 Te1_1 Cl3_1 3_565 . 88.566(13) ?
Cl2_1 Te1_1 Cl3_1 . . 91.435(13) ?
Cl3_1 Te1_1 Cl3_1 3_565 . 180.0 ?
C2_2 N1_2 C6_2 . . 122.93(13) ?
C2_2 N1_2 H1_2 . . 118.5 ?
C6_2 N1_2 H1_2 . . 118.5 ?
N1_2 C2_2 C3_2 . . 119.97(14) ?
N1_2 C2_2 H2_2 . . 120.0 ?
C3_2 C2_2 H2_2 . . 120.0 ?
C2_2 C3_2 C4_2 . . 118.12(14) ?
C2_2 C3_2 H3_2 . . 120.9 ?
C4_2 C3_2 H3_2 . . 120.9 ?
C3_2 C4_2 C5_2 . . 120.97(13) ?
C3_2 C4_2 Cl1_2 . . 119.67(11) ?
C5_2 C4_2 Cl1_2 . . 119.36(11) ?
C6_2 C5_2 C4_2 . . 118.23(14) ?
C6_2 C5_2 H5_2 . . 120.9 ?
C4_2 C5_2 H5_2 . . 120.9 ?
N1_2 C6_2 C5_2 . . 119.78(13) ?
N1_2 C6_2 H6_2 . . 120.1 ?
C5_2 C6_2 H6_2 . . 120.1 ?

