# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_Junk88
_database_code_depnum_ccdc_archive 'CCDC 2181550'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek'
;Department of Chemistry  Louisiana State University
United States of America
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H10 N2 Te'
_chemical_formula_sum            'C9 H10 N2 Te'
_chemical_formula_weight         273.79

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.0000(6)
_cell_length_b                   13.5232(14)
_cell_length_c                   11.2523(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.499(4)
_cell_angle_gamma                90
_cell_volume                     908.80(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      45.55
_exptl_crystal_description       'needle fragment'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.217
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83613
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         47.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8396
_reflns_number_gt                6766
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0075P)²+0.2906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8396
_refine_ls_number_parameters     111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0387
_refine_ls_wR_factor_gt          0.0362
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.53825(2) 0.29375(2) 0.48163(2) 0.00987(1) Uani 1 1 d . . . . .
N1 N 0.68188(13) 0.30653(6) 0.73846(6) 0.01137(11) Uani 1 1 d . . . . .
N2 N 0.38765(13) 0.41688(6) 0.68547(7) 0.01376(12) Uani 1 1 d . . . . .
C1 C 0.53359(14) 0.34567(6) 0.65968(7) 0.01084(12) Uani 1 1 d . . . . .
C2 C 0.82439(14) 0.23812(6) 0.69216(7) 0.00965(11) Uani 1 1 d . . . . .
C3 C 0.79828(13) 0.21326(6) 0.56969(7) 0.00938(11) Uani 1 1 d . . . . .
C4 C 0.93805(14) 0.14480(6) 0.52173(7) 0.01079(12) Uani 1 1 d . . . . .
H4 H 0.917075 0.128479 0.439300 0.013 Uiso 1 1 calc R U . . .
C5 C 1.10891(15) 0.10047(7) 0.59572(8) 0.01220(13) Uani 1 1 d . . . . .
H5 H 1.205704 0.053961 0.563722 0.015 Uiso 1 1 calc R U . . .
C6 C 1.13786(15) 0.12436(7) 0.71673(7) 0.01273(13) Uani 1 1 d . . . . .
H6 H 1.254867 0.093983 0.766736 0.015 Uiso 1 1 calc R U . . .
C7 C 0.99741(15) 0.19215(6) 0.76511(7) 0.01192(13) Uani 1 1 d . . . . .
H7 H 1.018562 0.207442 0.847826 0.014 Uiso 1 1 calc R U . . .
C8 C 0.37063(17) 0.44579(7) 0.80878(8) 0.01586(15) Uani 1 1 d . . . . .
H8A H 0.253635 0.406610 0.841683 0.024 Uiso 1 1 calc R U . . .
H8B H 0.332536 0.516153 0.811925 0.024 Uiso 1 1 calc R U . . .
H8C H 0.514259 0.434093 0.855823 0.024 Uiso 1 1 calc R U . . .
C9 C 0.19857(16) 0.44224(7) 0.60044(9) 0.01607(15) Uani 1 1 d . . . . .
H9A H 0.249939 0.450266 0.520915 0.024 Uiso 1 1 calc R U . . .
H9B H 0.131588 0.504244 0.624745 0.024 Uiso 1 1 calc R U . . .
H9C H 0.086688 0.389317 0.598328 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C3 2.0747(8) . ?
Te1 C1 2.1257(8) . ?
N1 C1 1.3063(11) . ?
N1 C2 1.3942(11) . ?
N2 C1 1.3517(11) . ?
N2 C9 1.4533(12) . ?
N2 C8 1.4545(12) . ?
C2 C7 1.4052(12) . ?
C2 C3 1.4126(11) . ?
C3 C4 1.3922(12) . ?
C4 C5 1.3928(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.3940(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.3910(12) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
C3 Te1 C1 78.48(3) . . ?
C1 N1 C2 114.68(7) . . ?
C1 N2 C9 120.51(8) . . ?
C1 N2 C8 120.16(8) . . ?
C9 N2 C8 116.29(8) . . ?
N1 C1 N2 123.78(8) . . ?
N1 C1 Te1 115.86(6) . . ?
N2 C1 Te1 120.33(6) . . ?
N1 C2 C7 121.37(7) . . ?
N1 C2 C3 120.52(7) . . ?
C7 C2 C3 118.12(7) . . ?
C4 C3 C2 121.45(7) . . ?
C4 C3 Te1 128.10(6) . . ?
C2 C3 Te1 110.43(6) . . ?
C3 C4 C5 119.39(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 119.98(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.77(8) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 120.29(8) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
C2 N1 C1 N2 -176.65(8) . . . . ?
C2 N1 C1 Te1 1.53(10) . . . . ?
C9 N2 C1 N1 -167.12(9) . . . . ?
C8 N2 C1 N1 -7.57(14) . . . . ?
C9 N2 C1 Te1 14.79(12) . . . . ?
C8 N2 C1 Te1 174.34(7) . . . . ?
C1 N1 C2 C7 177.87(8) . . . . ?
C1 N1 C2 C3 -2.03(12) . . . . ?
N1 C2 C3 C4 -179.70(8) . . . . ?
C7 C2 C3 C4 0.40(12) . . . . ?
N1 C2 C3 Te1 1.46(10) . . . . ?
C7 C2 C3 Te1 -178.45(6) . . . . ?
C2 C3 C4 C5 -0.64(13) . . . . ?
Te1 C3 C4 C5 177.99(6) . . . . ?
C3 C4 C5 C6 0.37(13) . . . . ?
C4 C5 C6 C7 0.12(14) . . . . ?
C5 C6 C7 C2 -0.36(14) . . . . ?
N1 C2 C7 C6 -179.80(8) . . . . ?
C3 C2 C7 C6 0.10(13) . . . . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_Junk91
_database_code_depnum_ccdc_archive 'CCDC 2181551'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek'
;Department of Chemistry  Louisiana State University
United States of America
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H12 N2 Te'
_chemical_formula_sum            'C13 H12 N2 Te'
_chemical_formula_weight         323.85

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.8935(3)
_cell_length_b                   7.5101(3)
_cell_length_c                   19.8119(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.010(2)
_cell_angle_gamma                90
_cell_volume                     1168.01(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      42.04
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.519
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49825
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.067
_diffrn_reflns_theta_max         42.142
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8163
_reflns_number_gt                7345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+0.8258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8163
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.15499(2) 0.31659(2) 0.50624(2) 0.01292(2) Uani 1 1 d . . . . .
N1 N 0.48486(12) 0.29112(12) 0.45203(5) 0.01017(14) Uani 1 1 d . . . . .
N2 N 0.51109(14) 0.19781(15) 0.56473(5) 0.01467(16) Uani 1 1 d . . . . .
C1 C 0.20237(14) 0.39195(15) 0.40899(5) 0.01099(15) Uani 1 1 d . . . . .
C2 C 0.37379(13) 0.36251(14) 0.40051(5) 0.00947(14) Uani 1 1 d . . . . .
C3 C 0.41995(14) 0.25921(15) 0.50863(5) 0.01075(15) Uani 1 1 d . . . . .
C4 C 0.08865(14) 0.46889(16) 0.35743(6) 0.01284(17) Uani 1 1 d . . . . .
H4 H -0.027609 0.485686 0.364272 0.015 Uiso 1 1 calc R U . . .
C5 C 0.14665(14) 0.51943(16) 0.29729(6) 0.01280(17) Uani 1 1 d . . . . .
H5 H 0.070801 0.574516 0.263140 0.015 Uiso 1 1 calc R U . . .
C6 C 0.31917(14) 0.49002(15) 0.28570(5) 0.01093(15) Uani 1 1 d . . . . .
C7 C 0.38131(15) 0.54051(17) 0.22377(6) 0.01407(17) Uani 1 1 d . . . . .
H7 H 0.306916 0.597481 0.189621 0.017 Uiso 1 1 calc R U . . .
C8 C 0.54728(16) 0.50830(18) 0.21245(6) 0.01628(19) Uani 1 1 d . . . . .
H8 H 0.586391 0.541831 0.170519 0.020 Uiso 1 1 calc R U . . .
C9 C 0.66004(15) 0.42533(18) 0.26308(6) 0.01555(19) Uani 1 1 d . . . . .
H9 H 0.774333 0.401971 0.254807 0.019 Uiso 1 1 calc R U . . .
C10 C 0.60499(14) 0.37825(16) 0.32428(6) 0.01229(16) Uani 1 1 d . . . . .
H10 H 0.682206 0.324510 0.358299 0.015 Uiso 1 1 calc R U . . .
C11 C 0.43406(13) 0.40926(15) 0.33699(5) 0.00988(15) Uani 1 1 d . . . . .
C12 C 0.69146(16) 0.15817(17) 0.56398(7) 0.0165(2) Uani 1 1 d . . . . .
H12A H 0.707637 0.028906 0.562519 0.025 Uiso 1 1 calc R U . . .
H12B H 0.755166 0.206366 0.605059 0.025 Uiso 1 1 calc R U . . .
H12C H 0.732983 0.212578 0.523872 0.025 Uiso 1 1 calc R U . . .
C13 C 0.43315(19) 0.14573(18) 0.62473(6) 0.0179(2) Uani 1 1 d . . . . .
H13A H 0.328583 0.214597 0.627339 0.027 Uiso 1 1 calc R U . . .
H13B H 0.512546 0.168838 0.665190 0.027 Uiso 1 1 calc R U . . .
H13C H 0.405574 0.018507 0.622246 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C1 2.0793(11) . ?
Te1 C3 2.1310(11) . ?
N1 C3 1.3030(14) . ?
N1 C2 1.3821(14) . ?
N2 C3 1.3409(15) . ?
N2 C13 1.4483(16) . ?
N2 C12 1.4561(17) . ?
C1 C2 1.3984(15) . ?
C1 C4 1.4111(16) . ?
C2 C11 1.4348(15) . ?
C4 C5 1.3738(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4218(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.4197(16) . ?
C6 C11 1.4248(15) . ?
C7 C8 1.3735(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.4141(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.3765(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.4175(15) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
C1 Te1 C3 78.71(4) . . ?
C3 N1 C2 115.51(9) . . ?
C3 N2 C13 122.41(11) . . ?
C3 N2 C12 120.15(10) . . ?
C13 N2 C12 116.93(10) . . ?
C2 C1 C4 121.87(10) . . ?
C2 C1 Te1 109.78(8) . . ?
C4 C1 Te1 128.30(8) . . ?
N1 C2 C1 121.30(10) . . ?
N1 C2 C11 119.98(9) . . ?
C1 C2 C11 118.72(9) . . ?
N1 C3 N2 123.46(10) . . ?
N1 C3 Te1 114.65(8) . . ?
N2 C3 Te1 121.87(8) . . ?
C5 C4 C1 119.77(10) . . ?
C5 C4 H4 120.1 . . ?
C1 C4 H4 120.1 . . ?
C4 C5 C6 120.60(10) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 121.43(10) . . ?
C7 C6 C11 118.58(10) . . ?
C5 C6 C11 119.98(10) . . ?
C8 C7 C6 121.05(11) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.13(11) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.32(11) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.56(10) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 119.33(10) . . ?
C10 C11 C2 121.65(10) . . ?
C6 C11 C2 119.02(9) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
C3 N1 C2 C1 -2.01(15) . . . . ?
C3 N1 C2 C11 177.51(10) . . . . ?
C4 C1 C2 N1 178.37(10) . . . . ?
Te1 C1 C2 N1 0.73(13) . . . . ?
C4 C1 C2 C11 -1.15(16) . . . . ?
Te1 C1 C2 C11 -178.78(8) . . . . ?
C2 N1 C3 N2 -176.83(11) . . . . ?
C2 N1 C3 Te1 2.17(12) . . . . ?
C13 N2 C3 N1 -173.37(11) . . . . ?
C12 N2 C3 N1 -1.82(18) . . . . ?
C13 N2 C3 Te1 7.69(16) . . . . ?
C12 N2 C3 Te1 179.25(9) . . . . ?
C2 C1 C4 C5 -0.98(17) . . . . ?
Te1 C1 C4 C5 176.18(9) . . . . ?
C1 C4 C5 C6 1.91(17) . . . . ?
C4 C5 C6 C7 179.69(11) . . . . ?
C4 C5 C6 C11 -0.69(17) . . . . ?
C5 C6 C7 C8 -178.65(12) . . . . ?
C11 C6 C7 C8 1.73(18) . . . . ?
C6 C7 C8 C9 -0.7(2) . . . . ?
C7 C8 C9 C10 -0.8(2) . . . . ?
C8 C9 C10 C11 1.13(19) . . . . ?
C9 C10 C11 C6 -0.04(17) . . . . ?
C9 C10 C11 C2 -179.58(11) . . . . ?
C7 C6 C11 C10 -1.37(16) . . . . ?
C5 C6 C11 C10 179.01(10) . . . . ?
C7 C6 C11 C2 178.19(10) . . . . ?
C5 C6 C11 C2 -1.43(16) . . . . ?
N1 C2 C11 C10 2.33(16) . . . . ?
C1 C2 C11 C10 -178.14(11) . . . . ?
N1 C2 C11 C6 -177.21(10) . . . . ?
C1 C2 C11 C6 2.31(15) . . . . ?

_refine_diff_density_max         1.932
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.122

