# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2020

####################################################################### 
# 
# 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_red_a
_database_code_depnum_ccdc_archive 'CCDC 1956409'
loop_
_audit_author_name
_audit_author_address
'Vijith Kumar'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-09-27 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01                     
;
PROBLEM: The value of Rint is greater than 0.12 Rint given   0.1 
RESPONSE: The overall quality of the data is poor due to the poor crystal quality
;
# end Validation Reply Form
_audit_creation_date             2019-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 N2 Se2, C12 H10 N2'
_chemical_formula_sum            'C22 H18 N4 Se2'
_chemical_formula_weight         496.32
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.7832(5)
_cell_length_b                   7.7601(7)
_cell_length_c                   12.0835(11)
_cell_angle_alpha                77.499(2)
_cell_angle_beta                 78.664(2)
_cell_angle_gamma                73.377(2)
_cell_volume                     502.02(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7888
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.497
_shelx_estimated_absorpt_T_min   0.366
_exptl_absorpt_coefficient_mu    3.695
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0939 before and 0.0542 after correction. The Ratio of minimum to maximum transmission is 0.7917. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             246
_exptl_crystal_preparation       Cocrystallization
_exptl_crystal_recrystallization_method 'Solvent evaporation'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32771
_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         25.991
_diffrn_reflns_theta_min         1.744
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD 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 SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1637
_reflns_number_total             1978
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.010
_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)+(0.0282P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C006(H00C,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C005(H005), C009(H009), C00B(H00B), C00D(H00D), C00A(H00A),
 C00E(H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Se01 Se 0.52262(5) 0.77506(4) 0.24792(2) 0.03629(11) Uani 1 1 d . . . . .
N008 N 0.0493(5) 1.0156(4) 0.1784(2) 0.0612(8) Uani 1 1 d . . . . .
N2 N -0.0731(4) 0.4812(3) 0.31442(19) 0.0397(5) Uani 1 1 d . . . . .
C003 C 0.5919(4) 0.6176(3) 0.04371(19) 0.0261(5) Uani 1 1 d . . . . .
C004 C 0.6888(4) 0.4293(3) 0.0642(2) 0.0278(5) Uani 1 1 d . . . . .
H004 H 0.819206 0.379272 0.108235 0.033 Uiso 1 1 calc R . . . .
C005 C 0.5987(4) 0.3140(3) 0.0218(2) 0.0286(6) Uani 1 1 d . . . . .
H005 H 0.667481 0.186029 0.037355 0.034 Uiso 1 1 calc R . . . .
C006 C 0.6862(4) 0.7399(3) 0.0922(2) 0.0308(6) Uani 1 1 d . . . . .
H00C H 0.664126 0.860108 0.041220 0.037 Uiso 1 1 calc R . . . .
H00F H 0.863163 0.687867 0.094065 0.037 Uiso 1 1 calc R . . . .
C007 C 0.2334(5) 0.1922(3) 0.4429(2) 0.0307(6) Uani 1 1 d . . . . .
C009 C 0.3174(5) 0.2754(3) 0.3361(2) 0.0372(6) Uani 1 1 d . . . . .
H009 H 0.483210 0.235517 0.303903 0.045 Uiso 1 1 calc R . . . .
C00B C 0.1607(5) 0.4166(4) 0.2758(2) 0.0390(6) Uani 1 1 d . . . . .
H00B H 0.223791 0.471175 0.202148 0.047 Uiso 1 1 calc R . . . .
C00C C 0.2323(5) 0.9265(3) 0.2018(2) 0.0389(6) Uani 1 1 d . . . . .
C00D C -0.0092(5) 0.2573(4) 0.4831(2) 0.0507(8) Uani 1 1 d . . . . .
H00D H -0.077574 0.204867 0.556279 0.061 Uiso 1 1 calc R . . . .
C00A C 0.3851(4) 0.0401(3) 0.5147(2) 0.0330(6) Uani 1 1 d . . . . .
H00A H 0.309490 -0.003435 0.588523 0.040 Uiso 1 1 calc R . . . .
C00E C -0.1527(5) 0.3993(4) 0.4165(3) 0.0561(9) Uani 1 1 d . . . . .
H00E H -0.319968 0.440743 0.446043 0.067 Uiso 1 1 calc R . . . .


_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
Se01 C006 1.971(2) . ?
Se01 C00C 1.861(3) . ?
N008 C00C 1.137(3) . ?
N2 C00B 1.327(3) . ?
N2 C00E 1.320(3) . ?
C003 C004 1.393(3) . ?
C003 C005 1.396(3) 2_665 ?
C003 C006 1.484(3) . ?
C004 H004 0.9500 . ?
C004 C005 1.380(3) . ?
C005 H005 0.9500 . ?
C006 H00C 0.9900 . ?
C006 H00F 0.9900 . ?
C007 C009 1.375(3) . ?
C007 C00D 1.376(4) . ?
C007 C00A 1.476(3) . ?
C009 H009 0.9500 . ?
C009 C00B 1.378(3) . ?
C00B H00B 0.9500 . ?
C00D H00D 0.9500 . ?
C00D C00E 1.381(4) . ?
C00A C00A 1.310(5) 2_656 ?
C00A H00A 0.9500 . ?
C00E H00E 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
C00C Se01 C006 95.30(10) . . ?
C00E N2 C00B 115.7(2) . . ?
C004 C003 C005 117.8(2) . 2_665 ?
C004 C003 C006 120.7(2) . . ?
C005 C003 C006 121.5(2) 2_665 . ?
C003 C004 H004 119.4 . . ?
C005 C004 C003 121.1(2) . . ?
C005 C004 H004 119.4 . . ?
C003 C005 H005 119.5 2_665 . ?
C004 C005 C003 121.1(2) . 2_665 ?
C004 C005 H005 119.5 . . ?
Se01 C006 H00C 109.0 . . ?
Se01 C006 H00F 109.0 . . ?
C003 C006 Se01 113.05(16) . . ?
C003 C006 H00C 109.0 . . ?
C003 C006 H00F 109.0 . . ?
H00C C006 H00F 107.8 . . ?
C009 C007 C00D 116.5(2) . . ?
C009 C007 C00A 124.4(2) . . ?
C00D C007 C00A 119.2(2) . . ?
C007 C009 H009 120.1 . . ?
C007 C009 C00B 119.9(2) . . ?
C00B C009 H009 120.1 . . ?
N2 C00B C009 124.0(2) . . ?
N2 C00B H00B 118.0 . . ?
C009 C00B H00B 118.0 . . ?
N008 C00C Se01 176.7(3) . . ?
C007 C00D H00D 120.2 . . ?
C007 C00D C00E 119.6(3) . . ?
C00E C00D H00D 120.2 . . ?
C007 C00A H00A 117.2 . . ?
C00A C00A C007 125.7(3) 2_656 . ?
C00A C00A H00A 117.2 2_656 . ?
N2 C00E C00D 124.4(3) . . ?
N2 C00E H00E 117.8 . . ?
C00D C00E H00E 117.8 . . ?

_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_red
_database_code_depnum_ccdc_archive 'CCDC 1956411'
loop_
_audit_author_name
_audit_author_address
'Vijith Kumar'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-09-27 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2019-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 N2 Se2, C12 H10 N2'
_chemical_formula_sum            'C22 H18 N4 Se2'
_chemical_formula_weight         496.32
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   5.7217(7)
_cell_length_b                   14.197(2)
_cell_length_c                   25.666(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.162(5)
_cell_angle_gamma                90
_cell_volume                     2083.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2450
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.42
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.551
_shelx_estimated_absorpt_T_min   0.458
_exptl_absorpt_coefficient_mu    3.564
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0856 before and 0.0670 after correction. The Ratio of minimum to maximum transmission is 0.8692. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1498
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37092
_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         25.999
_diffrn_reflns_theta_min         1.588
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD 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 SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1326
_reflns_number_total             2057
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.030
_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)+(0.0712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1266
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H1 of C1, H8 of C8, H12A of C12A, H11 of C11, H10 of C10,
   H10A of C10A, H8A of C8A, H7 of C7, H12 of C12, H3 of C3, H4 of C4
 At 1.5 times of:
  H7A of C7A, H11A of C11A
2. Restrained distances
 C9-C12 = C9A-C12A
 1.33 with sigma of 0.01
 N1-C11 \\sim N1-C7
 with sigma of 0.02
 C11-C10 \\sim C10-C9 \\sim C9-C8 \\sim C8-C7
 with sigma of 0.02
 N1-C11A \\sim N1-C7A
 with sigma of 0.02
3. Restrained planarity
 N1, C11, C10, C9, C8, C7
 with sigma of 0.1
 N1, C11A, C10A, C9A, C8A, C7A
 with sigma of 0.1
4. Rigid bond restraints
 N1, C7, C7A, C8, C8A, C9, C9A, C10, C10A, C11, C11A, C12, C12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N1 \\sim C7 \\sim C7A \\sim C8 \\sim C8A \\sim C9 \\sim C9A \\sim C10 \\sim
C10A \\sim C11 \\sim C11A \\sim C12 \\sim C12A: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
6. Others
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=
 Sof(C12)=Sof(H12)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C12A(H12A)
;
_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
Se2 Se 0.20855(9) 0.84858(4) 0.61671(2) 0.0601(3) Uani 1 1 d . . . . .
N1 N 0.5403(7) 0.7136(3) 0.59162(15) 0.0617(12) Uani 1 1 d D U . . .
N005 N -0.1787(8) 0.9752(4) 0.64821(19) 0.0712(13) Uani 1 1 d . . . . .
C1 C 0.000000 0.8224(5) 0.750000 0.0409(15) Uani 1 2 d S T P . .
H1 H 0.000003 0.889340 0.750000 0.049 Uiso 1 2 calc RS T P . .
C2 C 0.1625(8) 0.7759(3) 0.72106(16) 0.0447(11) Uani 1 1 d . . . . .
C3 C 0.1608(10) 0.6785(4) 0.7212(2) 0.0619(15) Uani 1 1 d . . . . .
H3 H 0.270511 0.644853 0.701529 0.074 Uiso 1 1 calc R . . . .
C4 C 0.000000 0.6297(5) 0.750000 0.063(2) Uani 1 2 d S T P . .
H4 H -0.000001 0.562759 0.750000 0.075 Uiso 1 2 calc RS T P . .
C5 C 0.3276(9) 0.8297(4) 0.68926(19) 0.0540(13) Uani 1 1 d . . . . .
H5A H 0.478417 0.795554 0.688883 0.065 Uiso 1 1 calc R . . . .
H5B H 0.357026 0.891870 0.705672 0.065 Uiso 1 1 calc R . . . .
C6 C -0.0309(9) 0.9272(4) 0.6364(2) 0.0558(13) Uani 1 1 d . . . . .
C7 C 0.4643(19) 0.6641(8) 0.5484(4) 0.059(2) Uani 0.537(9) 1 d D U . A 1
H7 H 0.307820 0.672425 0.535520 0.071 Uiso 0.537(9) 1 calc R . . A 1
C8 C 0.6088(17) 0.6021(8) 0.5228(4) 0.056(2) Uani 0.537(9) 1 d D U . A 1
H8 H 0.557338 0.573717 0.490912 0.067 Uiso 0.537(9) 1 calc R . . A 1
C9 C 0.834(2) 0.5817(9) 0.5450(4) 0.044(3) Uani 0.537(9) 1 d D U . A 1
C10 C 0.877(3) 0.6197(9) 0.5944(5) 0.054(3) Uani 0.537(9) 1 d D U . A 1
H10 H 1.011221 0.598909 0.614152 0.065 Uiso 0.537(9) 1 calc R . . A 1
C11 C 0.735(2) 0.6860(8) 0.6158(6) 0.043(3) Uani 0.537(9) 1 d D U . A 1
H11 H 0.777901 0.712521 0.648742 0.052 Uiso 0.537(9) 1 calc R . . A 1
C12 C 0.9974(19) 0.5197(7) 0.5234(4) 0.049(2) Uani 0.537(9) 1 d D U . A 1
H12 H 1.125466 0.503502 0.546273 0.058 Uiso 0.537(9) 1 calc R . . A 1
C7A C 0.551(2) 0.7222(10) 0.5391(4) 0.055(3) Uani 0.463(9) 1 d D U . A 2
H7A H 0.469614 0.773229 0.522704 0.083 Uiso 0.463(9) 1 calc R . . A 2
C8A C 0.670(2) 0.6627(9) 0.5086(4) 0.056(3) Uani 0.463(9) 1 d . U . A 2
H8A H 0.654268 0.671041 0.471951 0.068 Uiso 0.463(9) 1 calc R . . A 2
C9A C 0.808(3) 0.5930(13) 0.5265(6) 0.054(3) Uani 0.463(9) 1 d D U . A 2
C10A C 0.842(3) 0.5970(11) 0.5784(7) 0.050(3) Uani 0.463(9) 1 d . U . A 2
H10A H 0.962446 0.559533 0.594220 0.060 Uiso 0.463(9) 1 calc R . . A 2
C11A C 0.704(3) 0.6554(10) 0.6112(6) 0.043(3) Uani 0.463(9) 1 d D U . A 2
H11A H 0.729681 0.652222 0.647918 0.064 Uiso 0.463(9) 1 calc R . . A 2
C12A C 0.923(2) 0.5316(9) 0.4935(5) 0.046(3) Uani 0.463(9) 1 d D U . A 2
H12A H 0.882352 0.536768 0.457385 0.056 Uiso 0.463(9) 1 calc R . . 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
Se2 C5 1.977(5) . ?
Se2 C6 1.852(5) . ?
N1 C7 1.370(10) . ?
N1 C11 1.313(13) . ?
N1 C7A 1.357(10) . ?
N1 C11A 1.332(15) . ?
N005 C6 1.136(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(5) . ?
C1 C2 1.380(5) 2_556 ?
C2 C3 1.382(7) . ?
C2 C5 1.483(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(7) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.389(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(12) . ?
C9 C10 1.392(11) . ?
C9 C12 1.413(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(12) . ?
C11 H11 0.9500 . ?
C12 C12 1.33(2) 5_766 ?
C12 H12 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.353(15) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.338(19) . ?
C9A C10A 1.339(18) . ?
C9A C12A 1.394(9) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.440(19) . ?
C11A H11A 0.9500 . ?
C12A C12A 1.30(3) 5_766 ?
C12A H12A 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
C6 Se2 C5 93.2(2) . . ?
C11 N1 C7 117.8(8) . . ?
C11A N1 C7A 111.9(9) . . ?
C2 C1 H1 118.6 2_556 . ?
C2 C1 H1 118.6 . . ?
C2 C1 C2 122.8(6) 2_556 . ?
C1 C2 C3 118.2(5) . . ?
C1 C2 C5 120.4(4) . . ?
C3 C2 C5 121.4(4) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C3 120.0(7) 2_556 . ?
C3 C4 H4 120.0 2_556 . ?
C3 C4 H4 120.0 . . ?
Se2 C5 H5A 109.1 . . ?
Se2 C5 H5B 109.1 . . ?
C2 C5 Se2 112.6(3) . . ?
C2 C5 H5A 109.1 . . ?
C2 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N005 C6 Se2 179.5(6) . . ?
N1 C7 H7 119.0 . . ?
N1 C7 C8 122.1(9) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(9) . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 114.4(9) . . ?
C10 C9 C12 120.0(10) . . ?
C12 C9 C8 125.1(10) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.8(12) . . ?
C11 C10 H10 118.6 . . ?
N1 C11 C10 121.4(12) . . ?
N1 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C9 C12 H12 114.5 . . ?
C12 C12 C9 131.0(15) 5_766 . ?
C12 C12 H12 114.5 5_766 . ?
N1 C7A H7A 118.0 . . ?
N1 C7A C8A 124.1(11) . . ?
C8A C7A H7A 118.0 . . ?
C7A C8A H8A 117.6 . . ?
C9A C8A C7A 124.7(11) . . ?
C9A C8A H8A 117.6 . . ?
C8A C9A C10A 111.7(12) . . ?
C8A C9A C12A 122.7(13) . . ?
C10A C9A C12A 125.2(15) . . ?
C9A C10A H10A 118.5 . . ?
C9A C10A C11A 123.0(14) . . ?
C11A C10A H10A 118.5 . . ?
N1 C11A C10A 122.0(13) . . ?
N1 C11A H11A 119.0 . . ?
C10A C11A H11A 119.0 . . ?
C9A C12A H12A 116.2 . . ?
C12A C12A C9A 127.5(18) 5_766 . ?
C12A C12A H12A 116.2 5_766 . ?

_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_vks16_a
_database_code_depnum_ccdc_archive 'CCDC 1956410'
loop_
_audit_author_name
_audit_author_address
'Vijith Kumar'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-09-27 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2019-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H7 N Te'
_chemical_formula_sum            'C8 H7 N Te'
_chemical_formula_weight         244.75
_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'
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                   6.031(4)
_cell_length_b                   16.042(11)
_cell_length_c                   8.787(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.82(2)
_cell_angle_gamma                90
_cell_volume                     845.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.576
_exptl_absorpt_coefficient_mu    3.441
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0816 before and 0.0530 after correction. The Ratio of minimum to maximum transmission is 0.7128. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31142
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1709
_reflns_number_total             1938
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1938
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.145
_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)+(0.0180P)²+0.2454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0424
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C1A, C2A, C3A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C1A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Same fragment restrains
{C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1A, C2A, C3A, C4A, C5A, C6A}
4. Others
 Sof(H7BC)=Sof(H7BD)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=1-FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7AA,H7AB), C7(H7BC,H7BD)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C2A(H2A), C3A(H3A), C4A(H4A),
 C5A(H5A), C6A(H6A)
;
_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 0.15744(2) 0.60408(2) 0.06836(2) 0.04372(7) Uani 1 1 d . . . . .
N1 N 0.6927(4) 0.60617(15) 0.0910(3) 0.0657(7) Uani 1 1 d . . . . .
C7 C 0.1594(4) 0.69004(15) 0.2600(3) 0.0506(5) Uani 1 1 d . . . . .
H7AA H 0.229788 0.741583 0.232912 0.061 Uiso 0.46(3) 1 calc R . P A 1
H7AB H 0.006480 0.702886 0.276343 0.061 Uiso 0.46(3) 1 calc R . P A 1
H7BC H 0.212560 0.744079 0.229987 0.061 Uiso 0.54(3) 1 calc R . P A 2
H7BD H 0.008657 0.696941 0.287302 0.061 Uiso 0.54(3) 1 calc R . P A 2
C8 C 0.5040(4) 0.60730(15) 0.0836(3) 0.0490(6) Uani 1 1 d . . . . .
C1 C 0.272(3) 0.6600(14) 0.401(2) 0.041(3) Uani 0.46(3) 1 d D U P A 1
C2 C 0.492(3) 0.6793(15) 0.450(2) 0.052(3) Uani 0.46(3) 1 d D U P A 1
H2 H 0.568504 0.715698 0.391968 0.062 Uiso 0.46(3) 1 calc R . P A 1
C3 C 0.605(3) 0.6463(13) 0.585(2) 0.065(3) Uani 0.46(3) 1 d D U P A 1
H3 H 0.750587 0.661669 0.617436 0.078 Uiso 0.46(3) 1 calc R . P A 1
C4 C 0.491(4) 0.5905(10) 0.6659(15) 0.067(4) Uani 0.46(3) 1 d D U P A 1
H4 H 0.557929 0.569854 0.758102 0.080 Uiso 0.46(3) 1 calc R . P A 1
C5 C 0.283(4) 0.5649(12) 0.615(2) 0.072(3) Uani 0.46(3) 1 d D U P A 1
H5 H 0.211493 0.525247 0.669876 0.086 Uiso 0.46(3) 1 calc R . P A 1
C6 C 0.177(3) 0.5972(15) 0.482(2) 0.054(3) Uani 0.46(3) 1 d D U P A 1
H6 H 0.038077 0.576499 0.445977 0.065 Uiso 0.46(3) 1 calc R . P A 1
C1A C 0.309(3) 0.6580(12) 0.3996(17) 0.038(3) Uani 0.54(3) 1 d D U P A 2
C2A C 0.514(3) 0.6978(13) 0.435(2) 0.047(2) Uani 0.54(3) 1 d D U P A 2
H2A H 0.559579 0.740571 0.373903 0.056 Uiso 0.54(3) 1 calc R . P A 2
C3A C 0.647(2) 0.6719(11) 0.5639(16) 0.060(3) Uani 0.54(3) 1 d D U P A 2
H3A H 0.784100 0.697275 0.589005 0.072 Uiso 0.54(3) 1 calc R . P A 2
C4A C 0.579(3) 0.6090(10) 0.6561(14) 0.068(3) Uani 0.54(3) 1 d D U P A 2
H4A H 0.675883 0.589617 0.737534 0.081 Uiso 0.54(3) 1 calc R . P A 2
C5A C 0.371(3) 0.5750(8) 0.6287(15) 0.065(3) Uani 0.54(3) 1 d D U P A 2
H5A H 0.321832 0.534701 0.693463 0.078 Uiso 0.54(3) 1 calc R . P A 2
C6A C 0.237(3) 0.6021(12) 0.503(2) 0.058(3) Uani 0.54(3) 1 d D U P A 2
H6A H 0.092226 0.581886 0.486716 0.069 Uiso 0.54(3) 1 calc R . 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 C7 2.176(3) . ?
Te1 C8 2.081(3) . ?
N1 C8 1.134(3) . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C7 C1 1.430(16) . ?
C7 C1A 1.537(12) . ?
C1 C2 1.391(11) . ?
C1 C6 1.393(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.351(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(11) . ?
C6 H6 0.9300 . ?
C1A C2A 1.395(9) . ?
C1A C6A 1.378(9) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.383(9) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.381(10) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.366(10) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.371(10) . ?
C6A H6A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Te1 C7 90.45(9) . . ?
Te1 C7 H7AA 108.6 . . ?
Te1 C7 H7AB 108.6 . . ?
Te1 C7 H7BC 109.4 . . ?
Te1 C7 H7BD 109.4 . . ?
H7AA C7 H7AB 107.5 . . ?
H7BC C7 H7BD 108.0 . . ?
C1 C7 Te1 114.8(11) . . ?
C1 C7 H7AA 108.6 . . ?
C1 C7 H7AB 108.6 . . ?
C1A C7 Te1 111.3(9) . . ?
C1A C7 H7BC 109.4 . . ?
C1A C7 H7BD 109.4 . . ?
N1 C8 Te1 177.6(2) . . ?
C2 C1 C7 123.4(13) . . ?
C2 C1 C6 115.1(11) . . ?
C6 C1 C7 120.5(12) . . ?
C1 C2 H2 118.4 . . ?
C1 C2 C3 123.1(11) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.2(10) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(10) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(11) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.3(10) . . ?
C5 C6 H6 118.9 . . ?
C2A C1A C7 117.4(10) . . ?
C6A C1A C7 122.9(10) . . ?
C6A C1A C2A 118.8(8) . . ?
C1A C2A H2A 121.0 . . ?
C3A C2A C1A 118.0(9) . . ?
C3A C2A H2A 121.0 . . ?
C2A C3A H3A 119.3 . . ?
C4A C3A C2A 121.3(8) . . ?
C4A C3A H3A 119.3 . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A C3A 120.6(8) . . ?
C5A C4A H4A 119.7 . . ?
C4A C5A H5A 121.0 . . ?
C4A C5A C6A 118.1(8) . . ?
C6A C5A H5A 121.0 . . ?
C1A C6A H6A 118.8 . . ?
C5A C6A C1A 122.5(9) . . ?
C5A C6A H6A 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C7 C1 C2 96(2) . . . . ?
Te1 C7 C1 C6 -72(3) . . . . ?
Te1 C7 C1A C2A 106.2(19) . . . . ?
Te1 C7 C1A C6A -84(2) . . . . ?
C7 C1 C2 C3 -177(2) . . . . ?
C7 C1 C6 C5 178(2) . . . . ?
C7 C1A C2A C3A 177.5(17) . . . . ?
C7 C1A C6A C5A -178.8(17) . . . . ?
C1 C2 C3 C4 2(4) . . . . ?
C2 C1 C6 C5 9(4) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
C4 C5 C6 C1 -4(4) . . . . ?
C6 C1 C2 C3 -8(4) . . . . ?
C1A C2A C3A C4A -1(3) . . . . ?
C2A C1A C6A C5A -9(4) . . . . ?
C2A C3A C4A C5A -5(2) . . . . ?
C3A C4A C5A C6A 3(2) . . . . ?
C4A C5A C6A C1A 4(3) . . . . ?
C6A C1A C2A C3A 8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
