# 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 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1970771'
loop_
_audit_author_name
_audit_author_address
'B. Kariuki'
;Cardiff university
United Kingdom
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H7 Cl3 N S Se'
_chemical_formula_weight         382.56

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9982(6)
_cell_length_b                   10.1384(8)
_cell_length_c                   12.3690(12)
_cell_angle_alpha                71.952(8)
_cell_angle_beta                 82.221(8)
_cell_angle_gamma                73.411(8)
_cell_volume                     684.50(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1686
_cell_measurement_theta_min      3.6560
_cell_measurement_theta_max      28.5920

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_F_000             374
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.887
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.459
_shelx_estimated_absorpt_T_min   0.149
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41g (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5201
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.469
_diffrn_reflns_theta_max         29.843
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3207
_reflns_number_gt                2453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0214P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3207
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_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
C1 C -0.1575(7) 0.8756(5) 0.0802(3) 0.0305(9) Uani 1 1 d . . . . .
H1 H -0.2210 0.9766 0.0631 0.037 Uiso 1 1 calc R U . . .
C2 C -0.2523(7) 0.7935(4) 0.0382(3) 0.0300(9) Uani 1 1 d . . . . .
H2 H -0.3818 0.8383 -0.0086 0.036 Uiso 1 1 calc R U . . .
C3 C -0.1588(7) 0.6449(5) 0.0642(3) 0.0299(9) Uani 1 1 d . . . . .
H3 H -0.2260 0.5895 0.0350 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0295(7) 0.5776(4) 0.1317(3) 0.0283(9) Uani 1 1 d . . . . .
H4 H 0.0907 0.4765 0.1492 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1294(7) 0.6579(4) 0.1739(3) 0.0228(8) Uani 1 1 d . . . . .
C6 C 0.0328(7) 0.8076(4) 0.1480(3) 0.0243(8) Uani 1 1 d . . . . .
C7 C 0.3763(7) 0.6960(4) 0.2738(3) 0.0213(8) Uani 1 1 d . . . . .
C8 C 0.5686(7) 0.6679(4) 0.3443(3) 0.0214(8) Uani 1 1 d . . . . .
C9 C 0.6384(7) 0.7616(4) 0.3812(3) 0.0284(9) Uani 1 1 d . . . . .
H9 H 0.5656 0.8618 0.3617 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8300(7) 0.6960(4) 0.4516(3) 0.0280(9) Uani 1 1 d . . . . .
H10 H 0.8995 0.7470 0.4842 0.034 Uiso 1 1 calc R U . . .
C11 C 0.9039(6) 0.5513(4) 0.4675(3) 0.0216(8) Uani 1 1 d . . . . .
C12 C 0.5681(7) 0.2438(4) 0.2870(3) 0.0314(9) Uani 1 1 d . . . . .
H12 H 0.5127 0.3396 0.3022 0.038 Uiso 1 1 calc R U . . .
N1 N 0.3193(5) 0.5997(3) 0.2437(2) 0.0225(7) Uani 1 1 d . . . . .
Se1 Se 0.19498(7) 0.88843(4) 0.21831(3) 0.02832(13) Uani 1 1 d . . . . .
S1 S 0.73840(17) 0.49469(10) 0.39569(8) 0.0239(2) Uani 1 1 d . . . . .
Cl1 Cl 0.7461(2) 0.12341(12) 0.39781(10) 0.0430(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7289(2) 0.26363(14) 0.15576(10) 0.0550(4) Uani 1 1 d . . . . .
Cl3 Cl 0.3243(2) 0.18225(12) 0.28311(10) 0.0425(3) Uani 1 1 d . . . . .


_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
C1 C2 1.379(5) . ?
C1 C6 1.390(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.386(5) . ?
C5 N1 1.399(5) . ?
C5 C6 1.410(5) . ?
C6 Se1 1.871(4) . ?
C7 N1 1.288(5) . ?
C7 C8 1.450(5) . ?
C7 Se1 1.903(4) . ?
C8 C9 1.354(5) . ?
C8 S1 1.729(4) . ?
C9 C10 1.413(5) . ?
C10 C11 1.365(5) . ?
C11 C11 1.450(7) 2_766 ?
C11 S1 1.728(4) . ?
C12 Cl3 1.758(4) . ?
C12 Cl2 1.758(4) . ?
C12 Cl1 1.767(4) . ?

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
C2 C1 C6 118.6(4) . . ?
C1 C2 C3 120.4(4) . . ?
C4 C3 C2 120.9(4) . . ?
C3 C4 C5 119.9(4) . . ?
C4 C5 N1 124.2(3) . . ?
C4 C5 C6 118.8(3) . . ?
N1 C5 C6 117.0(3) . . ?
C1 C6 C5 121.4(4) . . ?
C1 C6 Se1 128.6(3) . . ?
C5 C6 Se1 110.0(3) . . ?
N1 C7 C8 124.7(3) . . ?
N1 C7 Se1 116.5(3) . . ?
C8 C7 Se1 118.7(3) . . ?
C9 C8 C7 128.6(3) . . ?
C9 C8 S1 111.2(3) . . ?
C7 C8 S1 120.1(3) . . ?
C8 C9 C10 113.4(3) . . ?
C11 C10 C9 112.5(3) . . ?
C10 C11 C11 128.4(4) . 2_766 ?
C10 C11 S1 111.4(3) . . ?
C11 C11 S1 120.2(4) 2_766 . ?
Cl3 C12 Cl2 110.6(2) . . ?
Cl3 C12 Cl1 110.2(2) . . ?
Cl2 C12 Cl1 110.2(2) . . ?
C7 N1 C5 112.3(3) . . ?
C6 Se1 C7 84.13(16) . . ?
C11 S1 C8 91.44(17) . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.117

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1970774'
loop_
_audit_author_name
_audit_author_address
'B. Kariuki'
;Cardiff university
United Kingdom
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H6 Br N S Te'
_chemical_formula_weight         391.74

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   11.2104(6)
_cell_length_b                   4.0802(2)
_cell_length_c                   48.882(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.000(6)
_cell_volume                     2235.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2181
_cell_measurement_theta_min      3.3200
_cell_measurement_theta_max      28.7120

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.327
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    6.384
_shelx_estimated_absorpt_T_min   0.421
_shelx_estimated_absorpt_T_max   0.616
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7650
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_theta_min         3.334
_diffrn_reflns_theta_max         29.798
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.619
_diffrn_reflns_point_group_measured_fraction_full 0.775
_reflns_number_total             3971
_reflns_number_gt                3017
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.457
_reflns_Friedel_fraction_max     0.393
_reflns_Friedel_fraction_full    0.546

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0628P)²+28.7489P] 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_abs_structure_details 
;
 Flack x determined using 705 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.44(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3971
_refine_ls_number_parameters     271
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1740
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_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
C1 C 0.394(2) 0.374(7) 0.2978(5) 0.035(6) Uani 1 1 d . . . . .
H1 H 0.3205 0.2693 0.2933 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4683(17) 0.498(7) 0.2771(5) 0.027(5) Uani 1 1 d . . . . .
H2 H 0.4448 0.4727 0.2585 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5774(19) 0.658(6) 0.2830(5) 0.024(5) Uani 1 1 d . . . . .
H3 H 0.6255 0.7475 0.2688 0.029 Uiso 1 1 calc R U . . .
C4 C 0.612(2) 0.681(6) 0.3105(6) 0.025(5) Uani 1 1 d . . . . .
H4 H 0.6859 0.7796 0.3149 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5405(18) 0.563(6) 0.3314(5) 0.026(5) Uani 1 1 d . . . . .
C6 C 0.4283(17) 0.407(6) 0.3252(5) 0.025(5) Uani 1 1 d . . . . .
C7 C 0.5022(18) 0.460(6) 0.3762(5) 0.021(5) Uani 1 1 d . U . . .
C8 C 0.5292(17) 0.477(6) 0.4060(5) 0.021(5) Uani 1 1 d . . . . .
C9 C 0.467(2) 0.334(6) 0.4268(5) 0.031(6) Uani 1 1 d . . . . .
H9 H 0.3947 0.2160 0.4246 0.037 Uiso 1 1 calc R U . . .
C10 C 0.526(2) 0.386(7) 0.4524(5) 0.033(6) Uani 1 1 d . . . . .
H10 H 0.4956 0.3174 0.4696 0.039 Uiso 1 1 calc R U . . .
C11 C 0.628(2) 0.539(6) 0.4492(5) 0.027(5) Uani 1 1 d . . . . .
C12 C 0.629(2) 1.129(7) 0.7041(5) 0.031(6) Uani 1 1 d . . . . .
H12 H 0.5575 1.2370 0.7090 0.037 Uiso 1 1 calc R U . . .
C13 C 0.707(2) 0.994(5) 0.7239(5) 0.030(5) Uani 1 1 d . . . . .
H13 H 0.6858 1.0070 0.7427 0.037 Uiso 1 1 calc R U . . .
C14 C 0.810(2) 0.846(6) 0.7169(5) 0.028(5) Uani 1 1 d . . . . .
H14 H 0.8577 0.7584 0.7311 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8483(17) 0.816(6) 0.6911(6) 0.024(6) Uani 1 1 d . . . . .
H15 H 0.9226 0.7141 0.6872 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7769(16) 0.939(6) 0.6701(5) 0.021(5) Uani 1 1 d . . . . .
C17 C 0.6664(17) 1.092(5) 0.6766(4) 0.015(4) Uani 1 1 d . . . . .
C18 C 0.7361(19) 1.040(5) 0.6251(4) 0.022(4) Uani 1 1 d . . . . .
C19 C 0.7625(17) 1.029(6) 0.5968(5) 0.028(6) Uani 1 1 d . . . . .
C20 C 0.700(2) 1.157(6) 0.5745(5) 0.029(6) Uani 1 1 d . . . . .
H20 H 0.6257 1.2663 0.5760 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7631(19) 1.103(6) 0.5485(5) 0.027(6) Uani 1 1 d . . . . .
H21 H 0.7349 1.1743 0.5312 0.032 Uiso 1 1 calc R U . . .
C22 C 0.8708(19) 0.931(5) 0.5526(5) 0.023(5) Uani 1 1 d . . . . .
N1 N 0.5762(14) 0.591(4) 0.3586(4) 0.023(4) Uani 1 1 d . . . . .
N2 N 0.8120(15) 0.911(4) 0.6425(4) 0.025(4) Uani 1 1 d . . . . .
S005 S 0.6617(4) 0.6472(18) 0.41600(14) 0.0244(12) Uani 1 1 d . . . . .
S006 S 0.8999(5) 0.8438(19) 0.58578(14) 0.0256(13) Uani 1 1 d . . . . .
Br1 Br 0.7394(2) 0.6585(7) 0.47690(7) 0.0347(6) Uani 1 1 d . . . . .
Br2 Br 0.9793(2) 0.8232(7) 0.52482(7) 0.0364(6) Uani 1 1 d . . . . .
Te1 Te 0.34328(12) 0.2569(3) 0.36024(3) 0.0195(4) Uani 1 1 d . . . . .
Te2 Te 0.58204(12) 1.2427(3) 0.64080(3) 0.0196(5) Uani 1 1 d . . . . .


_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
C1 C6 1.40(3) . ?
C1 C2 1.41(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.42(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.40(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.39(3) . ?
C5 C6 1.44(3) . ?
C6 Te1 2.05(2) . ?
C7 N1 1.31(3) . ?
C7 C8 1.49(3) . ?
C7 Te1 2.11(2) . ?
C8 C9 1.36(3) . ?
C8 S005 1.71(2) . ?
C9 C10 1.43(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.31(3) . ?
C10 H10 0.9500 . ?
C11 S005 1.72(2) . ?
C11 Br1 1.90(2) . ?
C12 C13 1.41(3) . ?
C12 C17 1.42(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.34(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.34(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(3) . ?
C15 H15 0.9500 . ?
C16 N2 1.41(3) . ?
C16 C17 1.42(3) . ?
C17 Te2 2.083(19) . ?
C18 N2 1.31(3) . ?
C18 C19 1.42(3) . ?
C18 Te2 2.06(2) . ?
C19 C20 1.39(3) . ?
C19 S006 1.80(2) . ?
C20 C21 1.47(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.41(3) . ?
C21 H21 0.9500 . ?
C22 S006 1.69(2) . ?
C22 Br2 1.88(2) . ?

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 C1 C2 119(2) . . ?
C6 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C1 C2 C3 122(2) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 117(2) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C5 C4 C3 122(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 N1 121(2) . . ?
C4 C5 C6 120(2) . . ?
N1 C5 C6 119(2) . . ?
C1 C6 C5 119(2) . . ?
C1 C6 Te1 129.8(16) . . ?
C5 C6 Te1 111.2(17) . . ?
N1 C7 C8 120(2) . . ?
N1 C7 Te1 117.0(17) . . ?
C8 C7 Te1 123.3(15) . . ?
C9 C8 C7 127(2) . . ?
C9 C8 S005 113.8(18) . . ?
C7 C8 S005 118.3(16) . . ?
C8 C9 C10 111(2) . . ?
C8 C9 H9 124.6 . . ?
C10 C9 H9 124.6 . . ?
C11 C10 C9 112(2) . . ?
C11 C10 H10 124.2 . . ?
C9 C10 H10 124.2 . . ?
C10 C11 S005 115.2(18) . . ?
C10 C11 Br1 127.3(19) . . ?
S005 C11 Br1 117.5(13) . . ?
C13 C12 C17 115(2) . . ?
C13 C12 H12 122.3 . . ?
C17 C12 H12 122.3 . . ?
C14 C13 C12 122(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 124(2) . . ?
C15 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
C14 C15 C16 118(2) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C15 C16 N2 121.1(19) . . ?
C15 C16 C17 119(2) . . ?
N2 C16 C17 119.5(19) . . ?
C12 C17 C16 121.0(19) . . ?
C12 C17 Te2 129.4(16) . . ?
C16 C17 Te2 109.6(16) . . ?
N2 C18 C19 119.1(19) . . ?
N2 C18 Te2 117.5(16) . . ?
C19 C18 Te2 123.4(15) . . ?
C20 C19 C18 130(2) . . ?
C20 C19 S006 110.7(19) . . ?
C18 C19 S006 118.9(17) . . ?
C19 C20 C21 112(2) . . ?
C19 C20 H20 123.9 . . ?
C21 C20 H20 123.9 . . ?
C22 C21 C20 111(2) . . ?
C22 C21 H21 124.4 . . ?
C20 C21 H21 124.4 . . ?
C21 C22 S006 114.0(16) . . ?
C21 C22 Br2 124.6(18) . . ?
S006 C22 Br2 121.3(13) . . ?
C7 N1 C5 114.2(19) . . ?
C18 N2 C16 114.0(17) . . ?
C8 S005 C11 88.6(11) . . ?
C22 S006 C19 91.8(11) . . ?
C6 Te1 C7 78.4(8) . . ?
C18 Te2 C17 79.3(8) . . ?

_refine_diff_density_max         4.231
_refine_diff_density_min         -2.153
_refine_diff_density_rms         0.296

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1970772'
loop_
_audit_author_name
_audit_author_address
'B. Kariuki'
;Cardiff university
United Kingdom
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H12 N2 S2 Te2'
_chemical_formula_weight         623.66

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'
S S 0.1246 0.1234 '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                   20.6424(7)
_cell_length_b                   4.15880(10)
_cell_length_c                   11.6051(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.535(3)
_cell_angle_gamma                90
_cell_volume                     995.91(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    902
_cell_measurement_theta_min      3.6190
_cell_measurement_theta_max      26.9730

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    3.150
_shelx_estimated_absorpt_T_min   0.621
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15566
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.512
_diffrn_reflns_theta_max         29.713
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2596
_reflns_number_gt                2084
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0182P)²+0.4949P] 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         2596
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0450
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
C11 C 0.47295(10) 0.4608(6) 0.53622(17) 0.0323(5) Uani 1 1 d . . . . .
C10 C 0.47350(12) 0.2948(6) 0.6373(2) 0.0391(6) Uani 1 1 d . . . . .
H10 H 0.5117 0.2049 0.6717 0.047 Uiso 1 1 calc R U . . .
C9 C 0.41217(12) 0.2696(6) 0.6856(2) 0.0393(6) Uani 1 1 d . . . . .
H9 H 0.4048 0.1629 0.7565 0.047 Uiso 1 1 calc R U . . .
C8 C 0.36415(10) 0.4126(6) 0.62135(17) 0.0320(5) Uani 1 1 d . . . . .
C7 C 0.29553(10) 0.4307(6) 0.64143(17) 0.0317(5) Uani 1 1 d . . . . .
C5 C 0.19066(11) 0.5527(6) 0.59861(18) 0.0351(5) Uani 1 1 d . . . . .
C6 C 0.17359(10) 0.4158(6) 0.70453(18) 0.0358(5) Uani 1 1 d . . . . .
C1 C 0.10902(12) 0.4081(7) 0.7358(2) 0.0475(6) Uani 1 1 d . . . . .
H1 H 0.0973 0.3175 0.8074 0.057 Uiso 1 1 calc R U . . .
C2 C 0.06227(12) 0.5328(8) 0.6619(2) 0.0563(7) Uani 1 1 d . . . . .
H2 H 0.0181 0.5260 0.6827 0.068 Uiso 1 1 calc R U . . .
C3 C 0.07866(14) 0.6682(8) 0.5575(3) 0.0577(8) Uani 1 1 d . . . . .
H3 H 0.0457 0.7543 0.5077 0.069 Uiso 1 1 calc R U . . .
C4 C 0.14236(13) 0.6788(7) 0.5255(2) 0.0479(7) Uani 1 1 d . . . . .
H4 H 0.1534 0.7717 0.4539 0.058 Uiso 1 1 calc R U . . .
N1 N 0.25531(8) 0.5569(5) 0.56769(15) 0.0354(4) Uani 1 1 d . . . . .
S1 S 0.39522(3) 0.58675(17) 0.49858(5) 0.03684(14) Uani 1 1 d . . . . .
Te1 Te 0.25550(2) 0.25033(4) 0.79333(2) 0.03670(6) Uani 1 1 d . . . . .


_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
C11 C10 1.360(3) . ?
C11 C11 1.453(4) 3_666 ?
C11 S1 1.733(2) . ?
C10 C9 1.402(3) . ?
C10 H10 0.9500 . ?
C9 C8 1.361(3) . ?
C9 H9 0.9500 . ?
C8 C7 1.444(3) . ?
C8 S1 1.736(2) . ?
C7 N1 1.288(3) . ?
C7 Te1 2.105(2) . ?
C5 N1 1.391(3) . ?
C5 C4 1.394(3) . ?
C5 C6 1.408(3) . ?
C6 C1 1.391(3) . ?
C6 Te1 2.074(2) . ?
C1 C2 1.375(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 H4 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
C10 C11 C11 128.6(3) . 3_666 ?
C10 C11 S1 110.92(16) . . ?
C11 C11 S1 120.5(2) 3_666 . ?
C11 C10 C9 113.3(2) . . ?
C11 C10 H10 123.3 . . ?
C9 C10 H10 123.3 . . ?
C8 C9 C10 113.6(2) . . ?
C8 C9 H9 123.2 . . ?
C10 C9 H9 123.2 . . ?
C9 C8 C7 129.6(2) . . ?
C9 C8 S1 110.63(17) . . ?
C7 C8 S1 119.75(16) . . ?
N1 C7 C8 122.13(19) . . ?
N1 C7 Te1 116.17(15) . . ?
C8 C7 Te1 121.70(15) . . ?
N1 C5 C4 120.9(2) . . ?
N1 C5 C6 119.6(2) . . ?
C4 C5 C6 119.4(2) . . ?
C1 C6 C5 120.1(2) . . ?
C1 C6 Te1 129.56(18) . . ?
C5 C6 Te1 110.38(15) . . ?
C2 C1 C6 119.3(2) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C7 N1 C5 115.42(18) . . ?
C11 S1 C8 91.54(10) . . ?
C6 Te1 C7 78.39(9) . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.069

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1970773'
loop_
_audit_author_name
_audit_author_address
'B. Kariuki'
;Cardiff university
United Kingdom
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H5 Br N2 S Te'
_chemical_formula_weight         392.73

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.9421(6)
_cell_length_b                   7.2245(4)
_cell_length_c                   24.8025(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2139.85(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2996
_cell_measurement_theta_min      3.3680
_cell_measurement_theta_max      29.3530

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    6.673
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.679
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7594
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.285
_diffrn_reflns_theta_max         29.800
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2621
_reflns_number_gt                2218
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0208P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2621
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
C1 C 1.2400(2) 0.6028(4) 0.27036(11) 0.0162(6) Uani 1 1 d . . . . .
H1 H 1.2439 0.6539 0.3056 0.019 Uiso 1 1 calc R U . . .
C2 C 1.3394(2) 0.5646(4) 0.24385(12) 0.0204(6) Uani 1 1 d . . . . .
H2 H 1.4091 0.5886 0.2609 0.025 Uiso 1 1 calc R U . . .
C3 C 1.3363(2) 0.4910(4) 0.19226(12) 0.0181(6) Uani 1 1 d . . . . .
H3 H 1.4037 0.4623 0.1736 0.022 Uiso 1 1 calc R U . . .
C4 C 1.2332(2) 0.4603(3) 0.16839(11) 0.0142(6) Uani 1 1 d . . . . .
C5 C 1.1364(2) 0.5039(4) 0.19903(11) 0.0140(5) Uani 1 1 d . . . . .
C6 C 1.1192(2) 0.3695(4) 0.10048(10) 0.0142(6) Uani 1 1 d . . . . .
C7 C 1.0928(2) 0.2969(4) 0.04779(11) 0.0151(6) Uani 1 1 d . . . . .
C8 C 0.9919(2) 0.2862(4) 0.02229(12) 0.0176(6) Uani 1 1 d . . . . .
H8 H 0.9238 0.3258 0.0384 0.021 Uiso 1 1 calc R U . . .
C9 C 0.9973(2) 0.2107(4) -0.03038(12) 0.0178(6) Uani 1 1 d . . . . .
H9 H 0.9349 0.1940 -0.0536 0.021 Uiso 1 1 calc R U . . .
C10 C 1.1043(2) 0.1657(4) -0.04291(11) 0.0167(6) Uani 1 1 d . . . . .
N1 N 1.22189(19) 0.3881(3) 0.11677(9) 0.0157(5) Uani 1 1 d . . . . .
N2 N 1.1384(2) 0.5717(3) 0.24900(9) 0.0150(5) Uani 1 1 d . . . . .
Br1 Br 1.15436(3) 0.05765(4) -0.10733(2) 0.02558(9) Uani 1 1 d . . . . .
S1 S 1.19856(6) 0.21275(10) 0.00703(3) 0.02011(16) Uani 1 1 d . . . . .
Te1 Te 0.99240(2) 0.44902(3) 0.15508(2) 0.01648(7) Uani 1 1 d . . . . .


_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
C1 N2 1.342(4) . ?
C1 C2 1.385(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.385(4) . ?
C4 N1 1.389(3) . ?
C4 C5 1.418(4) . ?
C5 N2 1.333(3) . ?
C5 Te1 2.075(3) . ?
C6 N1 1.298(3) . ?
C6 C7 1.443(4) . ?
C6 Te1 2.111(3) . ?
C7 C8 1.364(4) . ?
C7 S1 1.728(3) . ?
C8 C9 1.417(4) . ?
C9 C10 1.354(4) . ?
C10 S1 1.708(3) . ?
C10 Br1 1.876(3) . ?

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
N2 C1 C2 123.6(3) . . ?
C1 C2 C3 119.5(3) . . ?
C4 C3 C2 118.6(3) . . ?
C3 C4 N1 122.7(2) . . ?
C3 C4 C5 117.4(2) . . ?
N1 C4 C5 119.9(2) . . ?
N2 C5 C4 124.4(2) . . ?
N2 C5 Te1 125.0(2) . . ?
C4 C5 Te1 110.56(19) . . ?
N1 C6 C7 121.7(2) . . ?
N1 C6 Te1 116.74(19) . . ?
C7 C6 Te1 121.57(19) . . ?
C8 C7 C6 129.3(2) . . ?
C8 C7 S1 110.8(2) . . ?
C6 C7 S1 119.9(2) . . ?
C7 C8 C9 114.1(2) . . ?
C10 C9 C8 110.3(3) . . ?
C9 C10 S1 114.1(2) . . ?
C9 C10 Br1 126.6(2) . . ?
S1 C10 Br1 119.36(15) . . ?
C6 N1 C4 114.6(2) . . ?
C5 N2 C1 116.4(2) . . ?
C10 S1 C7 90.73(13) . . ?
C5 Te1 C6 78.14(11) . . ?

_refine_diff_density_max         0.549
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.135

