# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_nk1018_a
_database_code_depnum_ccdc_archive 'CCDC 2310058'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_audit_creation_date             2023-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_vrf_PLAT230_nk1018_a            
;
PROBLEM: Hirshfeld Test Diff for    Te1      --Cl1      .        9.2 s.u.  
RESPONSE: The anomalous Hirshfield Test value is an artefact of the structure. 
There is no indicators that wrong atom type is assigned.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I2, Cl6 Te, 2(C6 H8 N)'
_chemical_formula_sum            'C12 H16 Cl6 I2 N2 Te'
_chemical_formula_weight         782.37
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.4279(2)
_cell_length_b                   9.4279(2)
_cell_length_c                   25.1636(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2236.67(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      31.43
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    4.806
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0727 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8571.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.516
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      150.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.676
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3422
_reflns_number_total             3730
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 1285 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.045(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+0.1754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0390
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.26490(3) 0.07172(3) 0.48446(2) 0.02680(7) Uani 1 1 d . . . . .
Te1 Te 0.64100(2) 0.64100(2) 0.500000 0.01572(7) Uani 1 2 d S T P . .
Cl1 Cl 0.46649(10) 0.81688(10) 0.45949(4) 0.0289(2) Uani 1 1 d . . . . .
Cl2 Cl 0.82775(9) 0.82775(9) 0.500000 0.0302(3) Uani 1 2 d S T P . .
Cl3 Cl 0.56669(11) 0.70965(10) 0.59316(3) 0.0278(2) Uani 1 1 d . . . . .
Cl4 Cl 0.44894(9) 0.44894(9) 0.500000 0.0268(3) Uani 1 2 d S T P . .
N1 N 0.5261(3) 0.1581(3) 0.60425(11) 0.0238(7) Uani 1 1 d . . . . .
C1 C 0.6368(4) 0.1072(5) 0.56783(15) 0.0347(10) Uani 1 1 d . . . . .
H1A H 0.618125 0.143301 0.531984 0.052 Uiso 1 1 calc R U . . .
H1B H 0.636499 0.003284 0.567272 0.052 Uiso 1 1 calc R U . . .
H1C H 0.729553 0.141155 0.579954 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5254(4) 0.2958(4) 0.61880(14) 0.0263(8) Uani 1 1 d . . . . .
H2 H 0.596508 0.358491 0.606048 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4206(5) 0.3447(4) 0.65233(15) 0.0305(9) Uani 1 1 d . . . . .
H3 H 0.419117 0.441648 0.662626 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3186(4) 0.2535(5) 0.67084(14) 0.0302(9) Uani 1 1 d . . . . .
H4 H 0.246649 0.286781 0.694145 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3213(4) 0.1131(5) 0.65536(15) 0.0292(9) Uani 1 1 d . . . . .
H5 H 0.250608 0.048893 0.667432 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4274(4) 0.0679(4) 0.62233(13) 0.0272(8) Uani 1 1 d . . . . .
H6 H 0.431086 -0.029009 0.612051 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I1 2.6917(5) 7_556 ?
Te1 Cl1 2.5486(9) 7_556 ?
Te1 Cl1 2.5486(9) . ?
Te1 Cl2 2.4900(13) . ?
Te1 Cl3 2.5310(8) 7_556 ?
Te1 Cl3 2.5309(8) . ?
Te1 Cl4 2.5607(13) . ?
N1 C1 1.469(5) . ?
N1 C2 1.349(5) . ?
N1 C6 1.340(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(5) . ?
C6 H6 0.9500 . ?

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
Cl1 Te1 Cl1 179.59(5) . 7_556 ?
Cl1 Te1 Cl4 90.21(2) 7_556 . ?
Cl1 Te1 Cl4 90.21(2) . . ?
Cl2 Te1 Cl1 89.79(2) . . ?
Cl2 Te1 Cl1 89.79(2) . 7_556 ?
Cl2 Te1 Cl3 90.85(2) . 7_556 ?
Cl2 Te1 Cl3 90.85(2) . . ?
Cl2 Te1 Cl4 180.000(14) . . ?
Cl3 Te1 Cl1 88.55(3) . 7_556 ?
Cl3 Te1 Cl1 88.55(3) 7_556 . ?
Cl3 Te1 Cl1 91.46(3) 7_556 7_556 ?
Cl3 Te1 Cl1 91.46(3) . . ?
Cl3 Te1 Cl3 178.29(5) . 7_556 ?
Cl3 Te1 Cl4 89.15(2) . . ?
Cl3 Te1 Cl4 89.15(2) 7_556 . ?
C2 N1 C1 119.1(3) . . ?
C6 N1 C1 119.9(3) . . ?
C6 N1 C2 121.0(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2 120.3 . . ?
N1 C2 C3 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 121.1(4) . . ?
N1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?

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
N1 C2 C3 C4 0.3(6) . . . . ?
C1 N1 C2 C3 179.0(3) . . . . ?
C1 N1 C6 C5 -178.6(3) . . . . ?
C2 N1 C6 C5 1.2(5) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 N1 -1.3(6) . . . . ?
C6 N1 C2 C3 -0.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_nk1021_a
_database_code_depnum_ccdc_archive 'CCDC 2310061'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_audit_creation_date             2023-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_vrf_PLAT230_nk1021_a            
;
PROBLEM: Hirshfeld Test Diff for    Te1      --Cl3      .        9.0 s.u.  
RESPONSE: The anomalous Hirshfield Test value is an artefact of the structure. 
There is no indicators that wrong atom type is assigned.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Te, I2, 2(C6 H8 N)'
_chemical_formula_sum            'C12 H16 Cl6 I2 N2 Te'
_chemical_formula_weight         782.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.6493(11)
_cell_length_b                   10.0133(6)
_cell_length_c                   18.0921(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.399(4)
_cell_angle_gamma                90
_cell_volume                     2302.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6399
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.669
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0799 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8160.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14647
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.552
_diffrn_reflns_theta_min         2.418
_diffrn_ambient_temperature      150.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2923
_reflns_number_total             3531
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3531
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.9040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 N1, C1, C2, C3, C3, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C1A, C2A, C3A, C3A, C4A, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N1A)=Sof(H1A)=Sof(C1A)=Sof(H2A)=Sof(C2A)=Sof(H3A)=Sof(C3A)=Sof(C4A)=
 Sof(H5A)=Sof(C5A)=Sof(H6A)=Sof(C6A)=Sof(H7D)=Sof(H7E)=Sof(H7F)=1-FVAR(1)
 Sof(N1)=Sof(H1)=Sof(C1)=Sof(H2)=Sof(C2)=Sof(H3)=Sof(C3)=Sof(C4)=Sof(H5)=
 Sof(C5)=Sof(H6)=Sof(C6)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H2), C2(H3), C4(H5), C5(H6), N1A(H1A), C1A(H2A), C2A(H3A),
 C4A(H5A), C5A(H6A)
5.b Idealised Me refined as rotating group:
 C6(H7A,H7B,H7C), C6A(H7D,H7E,H7F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.500000 0.56722(3) 0.250000 0.01929(7) Uani 1 2 d S T P . .
Cl1 Cl 0.30394(6) 0.57133(8) 0.17654(5) 0.03194(18) Uani 1 1 d . . . . .
Cl2 Cl 0.48089(7) 0.73659(8) 0.33831(5) 0.03393(19) Uani 1 1 d . . . . .
Cl3 Cl 0.52253(7) 0.36845(8) 0.15376(5) 0.03270(18) Uani 1 1 d . . . . .
I2 I 0.49724(2) 0.10676(2) 0.45352(2) 0.02776(7) Uani 1 1 d . . . . .
N1 N 0.1804(10) 0.7064(18) 0.3093(7) 0.041(3) Uani 0.64(3) 1 d . . P A 1
H1 H 0.154271 0.773538 0.276597 0.049 Uiso 0.64(3) 1 calc R U P A 1
C1 C 0.2495(10) 0.7318(11) 0.3837(9) 0.043(2) Uani 0.64(3) 1 d . . P A 1
H2 H 0.268828 0.821363 0.399827 0.052 Uiso 0.64(3) 1 calc R U P A 1
C2 C 0.2909(13) 0.6305(13) 0.4349(8) 0.032(2) Uani 0.64(3) 1 d . . P A 1
H3 H 0.338872 0.647327 0.487296 0.038 Uiso 0.64(3) 1 calc R U P A 1
C3 C 0.2603(14) 0.4974(17) 0.4079(11) 0.029(3) Uani 0.64(3) 1 d . U P A 1
C4 C 0.1864(16) 0.472(2) 0.3320(10) 0.038(4) Uani 0.64(3) 1 d . . P A 1
H5 H 0.162566 0.383999 0.314982 0.046 Uiso 0.64(3) 1 calc R U P A 1
C5 C 0.1506(12) 0.580(2) 0.2839(7) 0.044(3) Uani 0.64(3) 1 d . . P A 1
H6 H 0.103308 0.565792 0.230944 0.053 Uiso 0.64(3) 1 calc R U P A 1
C6 C 0.3034(17) 0.3879(16) 0.4657(11) 0.055(4) Uani 0.64(3) 1 d . . P A 1
H7A H 0.380442 0.390494 0.485275 0.082 Uiso 0.64(3) 1 calc R U P A 1
H7B H 0.278646 0.301929 0.439685 0.082 Uiso 0.64(3) 1 calc R U P A 1
H7C H 0.279614 0.398772 0.510314 0.082 Uiso 0.64(3) 1 calc R U P A 1
N1A N 0.1551(17) 0.662(2) 0.2872(15) 0.032(4) Uani 0.36(3) 1 d . . P A 2
H1A H 0.116618 0.711778 0.246793 0.039 Uiso 0.36(3) 1 calc R U P A 2
C1A C 0.2231(19) 0.7209(15) 0.3517(18) 0.035(4) Uani 0.36(3) 1 d . . P A 2
H2A H 0.231990 0.815147 0.354728 0.042 Uiso 0.36(3) 1 calc R U P A 2
C2A C 0.278(3) 0.642(3) 0.4120(17) 0.037(4) Uani 0.36(3) 1 d . . P A 2
H3A H 0.327187 0.684755 0.457355 0.045 Uiso 0.36(3) 1 calc R U P A 2
C3A C 0.272(3) 0.509(3) 0.416(2) 0.027(4) Uani 0.36(3) 1 d . U P A 2
C4A C 0.209(3) 0.458(3) 0.345(2) 0.032(4) Uani 0.36(3) 1 d . . P A 2
H5A H 0.210468 0.364237 0.338948 0.038 Uiso 0.36(3) 1 calc R U P A 2
C5A C 0.145(3) 0.530(2) 0.283(2) 0.046(5) Uani 0.36(3) 1 d . . P A 2
H6A H 0.093923 0.487200 0.238391 0.055 Uiso 0.36(3) 1 calc R U P A 2
C6A C 0.333(2) 0.413(3) 0.4810(19) 0.046(6) Uani 0.36(3) 1 d . . P A 2
H7D H 0.403323 0.447540 0.509714 0.069 Uiso 0.36(3) 1 calc R U P A 2
H7E H 0.337690 0.325673 0.457744 0.069 Uiso 0.36(3) 1 calc R U P A 2
H7F H 0.295374 0.401949 0.517920 0.069 Uiso 0.36(3) 1 calc R U P A 2


_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 Cl1 2.5168(8) 2_655 ?
Te1 Cl1 2.5168(8) . ?
Te1 Cl2 2.4086(8) . ?
Te1 Cl2 2.4086(8) 2_655 ?
Te1 Cl3 2.7347(8) . ?
Te1 Cl3 2.7347(8) 2_655 ?
I2 I2 2.7043(4) 5_656 ?
N1 H1 0.8800 . ?
N1 C1 1.356(9) . ?
N1 C5 1.362(12) . ?
C1 H2 0.9500 . ?
C1 C2 1.351(11) . ?
C2 H3 0.9500 . ?
C2 C3 1.43(2) . ?
C3 C4 1.399(17) . ?
C3 C6 1.48(2) . ?
C4 H5 0.9500 . ?
C4 C5 1.36(2) . ?
C5 H6 0.9500 . ?
C6 H7A 0.9800 . ?
C6 H7B 0.9800 . ?
C6 H7C 0.9800 . ?
N1A H1A 0.8800 . ?
N1A C1A 1.334(17) . ?
N1A C5A 1.336(18) . ?
C1A H2A 0.9500 . ?
C1A C2A 1.34(2) . ?
C2A H3A 0.9500 . ?
C2A C3A 1.33(4) . ?
C3A C4A 1.35(4) . ?
C3A C6A 1.52(4) . ?
C4A H5A 0.9500 . ?
C4A C5A 1.35(4) . ?
C5A H6A 0.9500 . ?
C6A H7D 0.9800 . ?
C6A H7E 0.9800 . ?
C6A H7F 0.9800 . ?

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
Cl1 Te1 Cl1 178.13(4) . 2_655 ?
Cl1 Te1 Cl3 91.18(3) 2_655 2_655 ?
Cl1 Te1 Cl3 90.19(3) . 2_655 ?
Cl1 Te1 Cl3 90.19(3) 2_655 . ?
Cl1 Te1 Cl3 91.18(3) . . ?
Cl2 Te1 Cl1 89.26(3) . . ?
Cl2 Te1 Cl1 89.42(3) . 2_655 ?
Cl2 Te1 Cl1 89.27(3) 2_655 2_655 ?
Cl2 Te1 Cl1 89.42(3) 2_655 . ?
Cl2 Te1 Cl2 90.48(4) 2_655 . ?
Cl2 Te1 Cl3 91.46(3) 2_655 . ?
Cl2 Te1 Cl3 178.01(3) . . ?
Cl2 Te1 Cl3 178.01(3) 2_655 2_655 ?
Cl2 Te1 Cl3 91.46(3) . 2_655 ?
Cl3 Te1 Cl3 86.59(4) 2_655 . ?
C1 N1 H1 119.2 . . ?
C1 N1 C5 121.6(10) . . ?
C5 N1 H1 119.2 . . ?
N1 C1 H2 119.8 . . ?
C2 C1 N1 120.4(9) . . ?
C2 C1 H2 119.8 . . ?
C1 C2 H3 121.0 . . ?
C1 C2 C3 118.0(11) . . ?
C3 C2 H3 121.0 . . ?
C2 C3 C6 117.3(13) . . ?
C4 C3 C2 121.5(16) . . ?
C4 C3 C6 121.1(14) . . ?
C3 C4 H5 121.8 . . ?
C5 C4 C3 116.5(17) . . ?
C5 C4 H5 121.8 . . ?
N1 C5 H6 119.0 . . ?
C4 C5 N1 122.1(12) . . ?
C4 C5 H6 119.0 . . ?
C3 C6 H7A 109.5 . . ?
C3 C6 H7B 109.5 . . ?
C3 C6 H7C 109.5 . . ?
H7A C6 H7B 109.5 . . ?
H7A C6 H7C 109.5 . . ?
H7B C6 H7C 109.5 . . ?
C1A N1A H1A 119.6 . . ?
C1A N1A C5A 121(2) . . ?
C5A N1A H1A 119.6 . . ?
N1A C1A H2A 121.3 . . ?
N1A C1A C2A 117.3(16) . . ?
C2A C1A H2A 121.3 . . ?
C1A C2A H3A 116.4 . . ?
C3A C2A C1A 127(2) . . ?
C3A C2A H3A 116.5 . . ?
C2A C3A C4A 111(3) . . ?
C2A C3A C6A 130(3) . . ?
C4A C3A C6A 118(3) . . ?
C3A C4A H5A 117.1 . . ?
C3A C4A C5A 126(3) . . ?
C5A C4A H5A 117.1 . . ?
N1A C5A C4A 117(3) . . ?
N1A C5A H6A 121.5 . . ?
C4A C5A H6A 121.5 . . ?
C3A C6A H7D 109.5 . . ?
C3A C6A H7E 109.5 . . ?
C3A C6A H7F 109.5 . . ?
H7D C6A H7E 109.5 . . ?
H7D C6A H7F 109.5 . . ?
H7E C6A H7F 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
N1 C1 C2 C3 1(2) . . . . ?
C1 N1 C5 C4 1(2) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C1 C2 C3 C6 -177.9(16) . . . . ?
C2 C3 C4 C5 4(3) . . . . ?
C3 C4 C5 N1 -3(3) . . . . ?
C5 N1 C1 C2 0.1(17) . . . . ?
C6 C3 C4 C5 179.1(19) . . . . ?
N1A C1A C2A C3A -1(4) . . . . ?
C1A N1A C5A C4A -3(4) . . . . ?
C1A C2A C3A C4A 7(5) . . . . ?
C1A C2A C3A C6A 179(3) . . . . ?
C2A C3A C4A C5A -11(6) . . . . ?
C3A C4A C5A N1A 10(6) . . . . ?
C5A N1A C1A C2A -1(3) . . . . ?
C6A C3A C4A C5A 175(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_nk1016
_database_code_depnum_ccdc_archive 'CCDC 2310062'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_audit_creation_date             2023-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I2, Cl6 Te, 2(C3 H10 N)'
_chemical_formula_sum            'C6 H20 Cl6 I2 N2 Te'
_chemical_formula_weight         714.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   12.6722(2)
_cell_length_b                   9.9937(2)
_cell_length_c                   17.2207(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.5880(10)
_cell_angle_gamma                90
_cell_volume                     2128.44(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    5.038
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0895 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.8820.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30325
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.153
_diffrn_reflns_theta_min         1.647
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6710
_reflns_number_total             8123
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         8123
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+1.5788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C4 \\sim N2A-C4A
 with sigma of 0.02
 N2-C5 \\sim N2A-C5A
 with sigma of 0.02
 N2-C6 \\sim N2A-C6A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(N2B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 N2, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2B, C4B, C5B, C6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N2(0.333333) H2(0.333333) C4(0.333333) H4A(0.333333) H4B(0.333333)
 H4C(0.333333) C5(0.333333) H5A(0.333333) H5B(0.333333) H5C(0.333333)
 C6(0.333333) H6A(0.333333) H6B(0.333333) H6C(0.333333) N2A(0.333333)
 H3(0.333333) C4A(0.333333) H4D(0.333333) H4E(0.333333) H4F(0.333333)
 C5A(0.333333) H5D(0.333333) H5E(0.333333) H5F(0.333333) C6A(0.333333)
 H6D(0.333333) H6E(0.333333) H6F(0.333333) N2B(0.333333) H4(0.333333)
 C5B(0.333333) H5G(0.333333) H5H(0.333333) H5I(0.333333) C6B(0.333333)
 H6G(0.333333) H6H(0.333333) H6I(0.333333) C4B(0.333333) H4G(0.333333)
 H4H(0.333333) H4I(0.333333)
6.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N2A(H3), N2B(H4)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3C,H3B,H3A), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C4A(H4D,H4E,H4F), C5A(H5D,H5E,H5F), C6A(H6D,H6E,
 H6F), C5B(H5G,H5H,H5I), C6B(H6G,H6H,H6I), C4B(H4G,H4H,H4I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.24004(2) 0.62984(2) 0.66595(2) 0.02440(4) Uani 1 1 d . . . . .
I2 I 0.24635(2) 0.84953(2) 0.57642(2) 0.02725(4) Uani 1 1 d . . . . .
Te1 Te 0.25855(2) 0.30172(2) 0.37486(2) 0.02001(4) Uani 1 1 d . . . . .
Cl1 Cl 0.46082(5) 0.29623(9) 0.39234(5) 0.04470(19) Uani 1 1 d . . . . .
Cl2 Cl 0.05645(5) 0.30761(8) 0.35850(4) 0.03681(16) Uani 1 1 d . . . . .
Cl3 Cl 0.22591(7) 0.12620(8) 0.25455(5) 0.04265(18) Uani 1 1 d . . . . .
Cl4 Cl 0.24379(6) 0.47706(7) 0.27401(4) 0.03169(14) Uani 1 1 d . . . . .
Cl5 Cl 0.27629(7) 0.46521(8) 0.47960(4) 0.04407(18) Uani 1 1 d . . . . .
Cl6 Cl 0.27583(6) 0.11079(7) 0.48365(4) 0.03663(16) Uani 1 1 d . . . . .
N1 N 0.01803(18) 0.2889(2) 0.14717(14) 0.0313(5) Uani 1 1 d . . . . .
H1 H 0.077709 0.278488 0.195460 0.038 Uiso 1 1 calc R U . . .
C1 C 0.0642(3) 0.2615(6) 0.0774(2) 0.0749(15) Uani 1 1 d . . . . .
H1A H 0.097227 0.172306 0.082536 0.112 Uiso 1 1 calc R U . . .
H1B H 0.119395 0.328744 0.074230 0.112 Uiso 1 1 calc R U . . .
H1C H 0.006834 0.265100 0.029030 0.112 Uiso 1 1 calc R U . . .
C2 C -0.0225(3) 0.4291(3) 0.1471(2) 0.0533(9) Uani 1 1 d . . . . .
H2A H 0.036512 0.491532 0.145157 0.080 Uiso 1 1 calc R U . . .
H2B H -0.049192 0.444919 0.195567 0.080 Uiso 1 1 calc R U . . .
H2C H -0.081391 0.442848 0.100404 0.080 Uiso 1 1 calc R U . . .
C3 C -0.0673(3) 0.1924(4) 0.1546(2) 0.0536(9) Uani 1 1 d . . . . .
H3C H -0.128207 0.201496 0.108806 0.080 Uiso 1 1 calc R U . . .
H3B H -0.091995 0.210272 0.203685 0.080 Uiso 1 1 calc R U . . .
H3A H -0.038363 0.101227 0.156180 0.080 Uiso 1 1 calc R U . . .
N2 N 0.492(2) 0.211(2) 0.6184(13) 0.031(4) Uani 0.3333 1 d D U P A 1
H2 H 0.435895 0.203144 0.567852 0.037 Uiso 0.3333 1 calc R U P A 1
C4 C 0.4790(14) 0.0972(18) 0.6688(11) 0.072(5) Uani 0.3333 1 d D . P A 1
H4A H 0.473962 0.014468 0.637692 0.108 Uiso 0.3333 1 calc R U P A 1
H4B H 0.412941 0.108769 0.688904 0.108 Uiso 0.3333 1 calc R U P A 1
H4C H 0.541501 0.092095 0.713746 0.108 Uiso 0.3333 1 calc R U P A 1
C5 C 0.5985(12) 0.211(2) 0.5979(10) 0.066(5) Uani 0.3333 1 d D . P A 1
H5A H 0.655160 0.212512 0.646705 0.098 Uiso 0.3333 1 calc R U P A 1
H5B H 0.605189 0.289811 0.565644 0.098 Uiso 0.3333 1 calc R U P A 1
H5C H 0.606181 0.129709 0.567508 0.098 Uiso 0.3333 1 calc R U P A 1
C6 C 0.4767(15) 0.3403(16) 0.6550(12) 0.078(5) Uani 0.3333 1 d D . P A 1
H6A H 0.405140 0.342573 0.667960 0.116 Uiso 0.3333 1 calc R U P A 1
H6B H 0.482246 0.412665 0.617755 0.116 Uiso 0.3333 1 calc R U P A 1
H6C H 0.532522 0.351808 0.703825 0.116 Uiso 0.3333 1 calc R U P A 1
N2A N 0.481(2) 0.211(2) 0.6121(16) 0.028(5) Uani 0.3333 1 d D U P B 2
H3 H 0.418627 0.203818 0.565433 0.033 Uiso 0.3333 1 calc R U P B 2
C4A C 0.4438(12) 0.1629(19) 0.6817(8) 0.049(3) Uani 0.3333 1 d D . P B 2
H4D H 0.425334 0.067745 0.674964 0.074 Uiso 0.3333 1 calc R U P B 2
H4E H 0.379812 0.213781 0.687282 0.074 Uiso 0.3333 1 calc R U P B 2
H4F H 0.501341 0.174982 0.729385 0.074 Uiso 0.3333 1 calc R U P B 2
C5A C 0.5680(14) 0.126(2) 0.5952(9) 0.066(6) Uani 0.3333 1 d D . P B 2
H5D H 0.631564 0.133065 0.639183 0.099 Uiso 0.3333 1 calc R U P B 2
H5E H 0.586996 0.156321 0.545841 0.099 Uiso 0.3333 1 calc R U P B 2
H5F H 0.543586 0.033064 0.589352 0.099 Uiso 0.3333 1 calc R U P B 2
C6A C 0.513(2) 0.3520(15) 0.6203(10) 0.075(6) Uani 0.3333 1 d D . P B 2
H6D H 0.455945 0.404190 0.636388 0.112 Uiso 0.3333 1 calc R U P B 2
H6E H 0.524206 0.385382 0.569145 0.112 Uiso 0.3333 1 calc R U P B 2
H6F H 0.580344 0.360743 0.660648 0.112 Uiso 0.3333 1 calc R U P B 2
N2B N 0.485(3) 0.213(3) 0.6016(16) 0.025(3) Uani 0.3333 1 d . U P C 3
H4 H 0.430572 0.214999 0.550002 0.030 Uiso 0.3333 1 calc R U P C 3
C5B C 0.5343(15) 0.0774(14) 0.6094(16) 0.079(7) Uani 0.3333 1 d . . P C 3
H5G H 0.576140 0.064903 0.568330 0.119 Uiso 0.3333 1 calc R U P C 3
H5H H 0.477040 0.009734 0.602892 0.119 Uiso 0.3333 1 calc R U P C 3
H5I H 0.582144 0.068019 0.662106 0.119 Uiso 0.3333 1 calc R U P C 3
C6B C 0.5654(13) 0.3128(18) 0.5966(9) 0.060(4) Uani 0.3333 1 d . . P C 3
H6G H 0.620021 0.314552 0.646544 0.090 Uiso 0.3333 1 calc R U P C 3
H6H H 0.530692 0.400706 0.587268 0.090 Uiso 0.3333 1 calc R U P C 3
H6I H 0.599971 0.290904 0.552552 0.090 Uiso 0.3333 1 calc R U P C 3
C4B C 0.4266(12) 0.243(2) 0.6653(8) 0.070(5) Uani 0.3333 1 d . . P C 3
H4G H 0.371652 0.174687 0.665775 0.106 Uiso 0.3333 1 calc R U P C 3
H4H H 0.391564 0.331128 0.655209 0.106 Uiso 0.3333 1 calc R U P C 3
H4I H 0.477884 0.244826 0.716850 0.106 Uiso 0.3333 1 calc R U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I2 2.6939(2) . ?
Te1 Cl1 2.5153(7) . ?
Te1 Cl2 2.5155(7) . ?
Te1 Cl3 2.6772(7) . ?
Te1 Cl4 2.4455(6) . ?
Te1 Cl5 2.4076(7) . ?
Te1 Cl6 2.6494(7) . ?
N1 H1 1.0000 . ?
N1 C1 1.472(4) . ?
N1 C2 1.492(4) . ?
N1 C3 1.475(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3A 0.9800 . ?
N2 H2 1.0000 . ?
N2 C4 1.461(19) . ?
N2 C5 1.47(2) . ?
N2 C6 1.47(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N2A H3 1.0000 . ?
N2A C4A 1.46(2) . ?
N2A C5A 1.47(2) . ?
N2A C6A 1.47(2) . ?
C4A H4D 0.9800 . ?
C4A H4E 0.9800 . ?
C4A H4F 0.9800 . ?
C5A H5D 0.9800 . ?
C5A H5E 0.9800 . ?
C5A H5F 0.9800 . ?
C6A H6D 0.9800 . ?
C6A H6E 0.9800 . ?
C6A H6F 0.9800 . ?
N2B H4 1.0000 . ?
N2B C5B 1.49(4) . ?
N2B C6B 1.44(3) . ?
N2B C4B 1.48(3) . ?
C5B H5G 0.9800 . ?
C5B H5H 0.9800 . ?
C5B H5I 0.9800 . ?
C6B H6G 0.9800 . ?
C6B H6H 0.9800 . ?
C6B H6I 0.9800 . ?
C4B H4G 0.9800 . ?
C4B H4H 0.9800 . ?
C4B H4I 0.9800 . ?

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
Cl1 Te1 Cl2 179.56(3) . . ?
Cl1 Te1 Cl3 93.43(3) . . ?
Cl1 Te1 Cl6 88.55(3) . . ?
Cl2 Te1 Cl3 86.95(3) . . ?
Cl2 Te1 Cl6 91.22(2) . . ?
Cl4 Te1 Cl1 91.08(3) . . ?
Cl4 Te1 Cl2 89.15(2) . . ?
Cl4 Te1 Cl3 86.84(3) . . ?
Cl4 Te1 Cl6 179.52(2) . . ?
Cl5 Te1 Cl1 89.93(3) . . ?
Cl5 Te1 Cl2 89.69(3) . . ?
Cl5 Te1 Cl3 176.27(3) . . ?
Cl5 Te1 Cl4 91.49(3) . . ?
Cl5 Te1 Cl6 88.81(3) . . ?
Cl6 Te1 Cl3 92.89(3) . . ?
C1 N1 H1 107.2 . . ?
C1 N1 C2 111.8(3) . . ?
C1 N1 C3 112.2(3) . . ?
C2 N1 H1 107.2 . . ?
C3 N1 H1 107.2 . . ?
C3 N1 C2 110.8(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3C 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3A 109.5 . . ?
H3C C3 H3B 109.5 . . ?
H3C C3 H3A 109.5 . . ?
H3B C3 H3A 109.5 . . ?
C4 N2 H2 107.8 . . ?
C4 N2 C5 111.8(19) . . ?
C4 N2 C6 112.7(17) . . ?
C5 N2 H2 107.8 . . ?
C5 N2 C6 108.6(17) . . ?
C6 N2 H2 107.8 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4A N2A H3 107.3 . . ?
C4A N2A C5A 111(2) . . ?
C4A N2A C6A 111.7(17) . . ?
C5A N2A H3 107.3 . . ?
C6A N2A H3 107.3 . . ?
C6A N2A C5A 111.6(19) . . ?
N2A C4A H4D 109.5 . . ?
N2A C4A H4E 109.5 . . ?
N2A C4A H4F 109.5 . . ?
H4D C4A H4E 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
N2A C5A H5D 109.5 . . ?
N2A C5A H5E 109.5 . . ?
N2A C5A H5F 109.5 . . ?
H5D C5A H5E 109.5 . . ?
H5D C5A H5F 109.5 . . ?
H5E C5A H5F 109.5 . . ?
N2A C6A H6D 109.5 . . ?
N2A C6A H6E 109.5 . . ?
N2A C6A H6F 109.5 . . ?
H6D C6A H6E 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
C5B N2B H4 107.0 . . ?
C6B N2B H4 107.0 . . ?
C6B N2B C5B 110(3) . . ?
C6B N2B C4B 112(2) . . ?
C4B N2B H4 107.0 . . ?
C4B N2B C5B 113(2) . . ?
N2B C5B H5G 109.5 . . ?
N2B C5B H5H 109.5 . . ?
N2B C5B H5I 109.5 . . ?
H5G C5B H5H 109.5 . . ?
H5G C5B H5I 109.5 . . ?
H5H C5B H5I 109.5 . . ?
N2B C6B H6G 109.5 . . ?
N2B C6B H6H 109.5 . . ?
N2B C6B H6I 109.5 . . ?
H6G C6B H6H 109.5 . . ?
H6G C6B H6I 109.5 . . ?
H6H C6B H6I 109.5 . . ?
N2B C4B H4G 109.5 . . ?
N2B C4B H4H 109.5 . . ?
N2B C4B H4I 109.5 . . ?
H4G C4B H4H 109.5 . . ?
H4G C4B H4I 109.5 . . ?
H4H C4B H4I 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_nk1015_a
_database_code_depnum_ccdc_archive 'CCDC 2310060'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_audit_creation_date             2023-09-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(I), Cl6 Te, 2(C6 H8 N)'
_chemical_formula_sum            'C12 H16 Cl6 I2 N2 Te'
_chemical_formula_weight         782.37
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_diffrn_ambient_temperature      150.00
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   17.8598(11)
_cell_length_b                   7.4112(5)
_cell_length_c                   17.6492(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.334(2)
_cell_angle_gamma                90
_cell_volume                     2298.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.495
_exptl_absorpt_coefficient_mu    4.678
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0764 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.6906.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.581
_diffrn_reflns_theta_min         2.318
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5821
_reflns_number_total             7664
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         7664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²+3.1029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.05507(2) 0.40454(3) 0.31330(2) 0.03461(6) Uani 1 1 d . . . . .
I2 I 0.45080(2) 0.70440(3) 0.29989(2) 0.03651(6) Uani 1 1 d . . . . .
Te1 Te 0.25073(2) 0.77880(3) 0.52242(2) 0.02141(4) Uani 1 1 d . . . . .
Cl1 Cl 0.33858(4) 0.78145(12) 0.41784(5) 0.03569(18) Uani 1 1 d . . . . .
Cl2 Cl 0.31590(5) 1.03532(12) 0.58962(6) 0.0445(2) Uani 1 1 d . . . . .
Cl3 Cl 0.15917(4) 0.76502(12) 0.61053(4) 0.03265(17) Uani 1 1 d . . . . .
Cl4 Cl 0.16092(5) 0.98644(12) 0.43755(5) 0.03662(19) Uani 1 1 d . . . . .
Cl5 Cl 0.34128(4) 0.57793(11) 0.61261(4) 0.03258(17) Uani 1 1 d . . . . .
Cl6 Cl 0.18709(4) 0.47160(10) 0.45795(4) 0.02839(16) Uani 1 1 d . . . . .
N1 N 0.34979(16) 0.2996(4) 0.42552(17) 0.0337(6) Uani 1 1 d . . . . .
N2 N 0.14851(18) 0.2946(4) 0.61418(17) 0.0365(7) Uani 1 1 d . . . . .
C1 C 0.34467(18) 0.2537(4) 0.35121(19) 0.0296(7) Uani 1 1 d . . . . .
C2 C 0.4147(2) 0.2947(5) 0.4771(2) 0.0447(9) Uani 1 1 d . . . . .
H2 H 0.415051 0.330238 0.528881 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4800(2) 0.2385(5) 0.4550(2) 0.0474(10) Uani 1 1 d . . . . .
H3 H 0.526337 0.233391 0.491006 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4775(2) 0.1890(5) 0.3793(2) 0.0456(9) Uani 1 1 d . . . . .
H4 H 0.522575 0.149320 0.362856 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4099(2) 0.1968(5) 0.3274(2) 0.0367(8) Uani 1 1 d . . . . .
H5 H 0.408531 0.162918 0.275219 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2690(2) 0.2675(6) 0.3010(2) 0.0495(10) Uani 1 1 d . . . . .
H6A H 0.272356 0.224821 0.249167 0.074 Uiso 1 1 calc R U . . .
H6B H 0.252123 0.393540 0.298378 0.074 Uiso 1 1 calc R U . . .
H6C H 0.232291 0.193186 0.322234 0.074 Uiso 1 1 calc R U . . .
C7 C 0.07861(19) 0.2226(4) 0.60676(19) 0.0324(7) Uani 1 1 d . . . . .
C8 C 0.0614(2) 0.1308(5) 0.6694(2) 0.0410(9) Uani 1 1 d . . . . .
H8 H 0.012712 0.076784 0.666515 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1141(2) 0.1173(5) 0.7355(2) 0.0450(9) Uani 1 1 d . . . . .
H9 H 0.102117 0.051298 0.777884 0.054 Uiso 1 1 calc R U . . .
C10 C 0.1845(2) 0.1980(5) 0.7417(2) 0.0430(9) Uani 1 1 d . . . . .
H10 H 0.220447 0.193019 0.788393 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2010(2) 0.2851(5) 0.6788(2) 0.0413(8) Uani 1 1 d . . . . .
H11 H 0.249489 0.339156 0.680607 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0254(2) 0.2464(5) 0.5326(2) 0.0470(9) Uani 1 1 d . . . . .
H12A H 0.044275 0.179033 0.492132 0.071 Uiso 1 1 calc R U . . .
H12B H 0.021851 0.374789 0.519149 0.071 Uiso 1 1 calc R U . . .
H12C H -0.025021 0.201182 0.537661 0.071 Uiso 1 1 calc R U . . .
H1 H 0.311(2) 0.333(6) 0.439(3) 0.071 Uiso 1 1 d . U . . .
H2A H 0.162(2) 0.350(6) 0.577(2) 0.071 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I1 2.6991(4) 2 ?
I2 I2 2.7018(5) 2_655 ?
Te1 Cl1 2.6282(8) . ?
Te1 Cl2 2.4250(9) . ?
Te1 Cl3 2.4525(7) . ?
Te1 Cl4 2.5145(8) . ?
Te1 Cl5 2.5381(8) . ?
Te1 Cl6 2.7030(8) . ?
N1 C1 1.342(4) . ?
N1 C2 1.339(4) . ?
N1 H1 0.82(4) . ?
N2 C7 1.342(4) . ?
N2 C11 1.341(5) . ?
N2 H2A 0.85(4) . ?
C1 C5 1.375(4) . ?
C1 C6 1.481(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.379(5) . ?
C7 C12 1.483(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
Cl1 Te1 Cl6 88.26(3) . . ?
Cl2 Te1 Cl1 92.47(3) . . ?
Cl2 Te1 Cl3 92.21(3) . . ?
Cl2 Te1 Cl4 90.60(3) . . ?
Cl2 Te1 Cl5 87.54(3) . . ?
Cl2 Te1 Cl6 174.23(3) . . ?
Cl3 Te1 Cl1 174.57(3) . . ?
Cl3 Te1 Cl4 88.66(3) . . ?
Cl3 Te1 Cl5 90.01(3) . . ?
Cl3 Te1 Cl6 87.36(3) . . ?
Cl4 Te1 Cl1 88.54(3) . . ?
Cl4 Te1 Cl5 177.68(3) . . ?
Cl4 Te1 Cl6 95.14(3) . . ?
Cl5 Te1 Cl1 92.94(3) . . ?
Cl5 Te1 Cl6 86.70(3) . . ?
C1 N1 H1 117(3) . . ?
C2 N1 C1 123.8(3) . . ?
C2 N1 H1 119(3) . . ?
C7 N2 H2A 120(3) . . ?
C11 N2 C7 123.9(3) . . ?
C11 N2 H2A 116(3) . . ?
N1 C1 C5 117.6(3) . . ?
N1 C1 C6 117.5(3) . . ?
C5 C1 C6 124.8(3) . . ?
N1 C2 H2 120.2 . . ?
N1 C2 C3 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C1 C5 C4 119.9(3) . . ?
C1 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 117.1(3) . . ?
N2 C7 C12 118.4(3) . . ?
C8 C7 C12 124.5(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 H10 121.1 . . ?
N2 C11 C10 119.9(3) . . ?
N2 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 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
N1 C1 C5 C4 -0.1(5) . . . . ?
N1 C2 C3 C4 0.4(6) . . . . ?
N2 C7 C8 C9 0.5(5) . . . . ?
C1 N1 C2 C3 -0.8(6) . . . . ?
C2 N1 C1 C5 0.6(5) . . . . ?
C2 N1 C1 C6 -179.6(3) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C1 -0.2(6) . . . . ?
C6 C1 C5 C4 -179.9(3) . . . . ?
C7 N2 C11 C10 0.2(6) . . . . ?
C7 C8 C9 C10 1.5(6) . . . . ?
C8 C9 C10 C11 -2.7(6) . . . . ?
C9 C10 C11 N2 1.8(6) . . . . ?
C11 N2 C7 C8 -1.4(5) . . . . ?
C11 N2 C7 C12 178.6(3) . . . . ?
C12 C7 C8 C9 -179.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_nk1150
_database_code_depnum_ccdc_archive 'CCDC 2310059'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
# start Validation Reply Form
_vrf_PLAT230_nk1150              
;
PROBLEM: Hirshfeld Test Diff for Te1 --Cl2 . 8.8 s.u.
RESPONSE: The anomalous Hirshfield Test value is an artefact of the structure. 
There is no indicators that wrong atom type is assigned.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Te, I2, 2(C5 H6 N)'
_chemical_formula_sum            'C10 H12 Cl6 I2 N2 Te'
_chemical_formula_weight         754.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.9466(9)
_cell_length_b                   9.6814(5)
_cell_length_c                   13.3524(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.691(2)
_cell_angle_gamma                90
_cell_volume                     2075.15(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7892
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    5.175
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0880 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.7382.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20758
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         2.457
_diffrn_ambient_temperature      150.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2627
_reflns_number_total             3163
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²+1.6261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0454
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid body (RIGU) restrains
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C1A, C2A, C3A, C4A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(N1A)=Sof(H0A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=1-FVAR(1)
 Sof(N1)=Sof(H0)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4)=Sof(C5)=Sof(H5)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H0), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), N1A(H0A), C1A(H1A), C2A(H2A),
 C3A(H3A), C4A(H4A), C5A(H5A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.500000 0.68126(2) 0.250000 0.01661(6) Uani 1 2 d S T P . .
Cl1 Cl 0.41048(4) 0.50115(7) 0.14074(6) 0.03380(17) Uani 1 1 d . . . . .
Cl2 Cl 0.41169(5) 0.67634(8) 0.37130(6) 0.03493(17) Uani 1 1 d . . . . .
Cl3 Cl 0.59734(5) 0.87120(8) 0.36533(6) 0.03861(18) Uani 1 1 d . . . . .
I1 I 0.70257(2) 0.14291(2) 0.45068(2) 0.02509(6) Uani 1 1 d . . . . .
N1 N 0.5994(7) 0.6721(9) 0.6132(10) 0.041(2) Uani 0.644(13) 1 d . . P A 1
H0 H 0.582054 0.586242 0.600430 0.049 Uiso 0.644(13) 1 calc R U P A 1
C1 C 0.6810(7) 0.7034(11) 0.6262(9) 0.045(3) Uani 0.644(13) 1 d . . P A 1
H1 H 0.718803 0.633712 0.620410 0.054 Uiso 0.644(13) 1 calc R U P A 1
C2 C 0.7078(4) 0.8427(15) 0.6485(6) 0.041(2) Uani 0.644(13) 1 d . . P A 1
H2 H 0.763894 0.868729 0.658494 0.049 Uiso 0.644(13) 1 calc R U P A 1
C3 C 0.6504(7) 0.9366(9) 0.6548(6) 0.037(2) Uani 0.644(13) 1 d . . P A 1
H3 H 0.666892 1.030148 0.669955 0.044 Uiso 0.644(13) 1 calc R U P A 1
C4 C 0.5716(6) 0.9020(10) 0.6405(7) 0.037(2) Uani 0.644(13) 1 d . . P A 1
H4 H 0.532587 0.970351 0.644857 0.044 Uiso 0.644(13) 1 calc R U P A 1
C5 C 0.5470(5) 0.7687(12) 0.6197(6) 0.037(2) Uani 0.644(13) 1 d . . P A 1
H5 H 0.490600 0.744800 0.609667 0.044 Uiso 0.644(13) 1 calc R U P A 1
N1A N 0.7149(7) 0.7686(16) 0.6437(9) 0.031(3) Uani 0.356(13) 1 d . . P A 2
H0A H 0.766617 0.751316 0.646899 0.037 Uiso 0.356(13) 1 calc R U P A 2
C1A C 0.6907(14) 0.9024(15) 0.6588(11) 0.037(4) Uani 0.356(13) 1 d . . P A 2
H1A H 0.730661 0.974679 0.678239 0.044 Uiso 0.356(13) 1 calc R U P A 2
C2A C 0.6086(15) 0.9283(17) 0.6451(13) 0.042(4) Uani 0.356(13) 1 d . . P A 2
H2A H 0.591356 1.020391 0.651157 0.051 Uiso 0.356(13) 1 calc R U P A 2
C3A C 0.5554(10) 0.834(2) 0.6247(13) 0.041(4) Uani 0.356(13) 1 d . . P A 2
H3A H 0.499218 0.855068 0.617554 0.049 Uiso 0.356(13) 1 calc R U P A 2
C4A C 0.5766(12) 0.700(2) 0.612(2) 0.038(4) Uani 0.356(13) 1 d . . P A 2
H4A H 0.534522 0.630793 0.595760 0.046 Uiso 0.356(13) 1 calc R U P A 2
C5A C 0.6569(12) 0.6633(15) 0.6237(16) 0.030(3) Uani 0.356(13) 1 d . . P A 2
H5A H 0.672121 0.569892 0.617998 0.036 Uiso 0.356(13) 1 calc R U P A 2


_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 Cl1 2.4601(7) . ?
Te1 Cl1 2.4601(7) 2_655 ?
Te1 Cl2 2.5334(7) 2_655 ?
Te1 Cl2 2.5334(7) . ?
Te1 Cl3 2.6165(7) . ?
Te1 Cl3 2.6165(7) 2_655 ?
I1 I1 2.6947(3) 7_656 ?
N1 H0 0.8800 . ?
N1 C1 1.371(11) . ?
N1 C5 1.312(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.423(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.355(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.330(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(9) . ?
C5 H5 0.9500 . ?
N1A H0A 0.8800 . ?
N1A C1A 1.393(14) . ?
N1A C5A 1.381(13) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.368(19) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.252(19) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.366(19) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.368(19) . ?
C5A H5A 0.9500 . ?

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
Cl1 Te1 Cl1 89.72(4) . 2_655 ?
Cl1 Te1 Cl2 89.19(3) . 2_655 ?
Cl1 Te1 Cl2 89.28(3) . . ?
Cl1 Te1 Cl2 89.28(3) 2_655 2_655 ?
Cl1 Te1 Cl2 89.19(3) 2_655 . ?
Cl1 Te1 Cl3 89.80(3) 2_655 . ?
Cl1 Te1 Cl3 179.03(3) 2_655 2_655 ?
Cl1 Te1 Cl3 89.80(3) . 2_655 ?
Cl1 Te1 Cl3 179.03(3) . . ?
Cl2 Te1 Cl2 177.84(4) . 2_655 ?
Cl2 Te1 Cl3 89.96(3) . 2_655 ?
Cl2 Te1 Cl3 91.56(3) 2_655 2_655 ?
Cl2 Te1 Cl3 91.55(3) . . ?
Cl2 Te1 Cl3 89.96(3) 2_655 . ?
Cl3 Te1 Cl3 90.70(4) . 2_655 ?
C1 N1 H0 119.6 . . ?
C5 N1 H0 119.6 . . ?
C5 N1 C1 120.7(9) . . ?
N1 C1 H1 120.8 . . ?
N1 C1 C2 118.5(7) . . ?
C2 C1 H1 120.8 . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.5(6) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(8) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.4(8) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C1A N1A H0A 120.3 . . ?
C5A N1A H0A 120.3 . . ?
C5A N1A C1A 119.4(15) . . ?
N1A C1A H1A 120.5 . . ?
C2A C1A N1A 119.0(14) . . ?
C2A C1A H1A 120.5 . . ?
C1A C2A H2A 119.2 . . ?
C3A C2A C1A 121.7(13) . . ?
C3A C2A H2A 119.2 . . ?
C2A C3A H3A 119.3 . . ?
C2A C3A C4A 121.5(14) . . ?
C4A C3A H3A 119.3 . . ?
C3A C4A H4A 119.3 . . ?
C3A C4A C5A 121.4(18) . . ?
C5A C4A H4A 119.3 . . ?
N1A C5A H5A 121.6 . . ?
C4A C5A N1A 116.8(17) . . ?
C4A C5A H5A 121.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.4(12) . . . . ?
C1 N1 C5 C4 -0.7(15) . . . . ?
C1 C2 C3 C4 -0.3(12) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C3 C4 C5 N1 0.0(14) . . . . ?
C5 N1 C1 C2 1.0(15) . . . . ?
N1A C1A C2A C3A 4(3) . . . . ?
C1A N1A C5A C4A 5(3) . . . . ?
C1A C2A C3A C4A -2(3) . . . . ?
C2A C3A C4A C5A 1(3) . . . . ?
C3A C4A C5A N1A -3(3) . . . . ?
C5A N1A C1A C2A -5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
