# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_AU171dark
_database_code_depnum_ccdc_archive 'CCDC 1561696'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-18 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 H12 Br8 N2 Te'
_chemical_formula_weight         927.10

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   17.3078(6)
_cell_length_b                   9.5123(3)
_cell_length_c                   13.6988(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.821(4)
_cell_angle_gamma                90
_cell_volume                     2147.11(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2817
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      28.84

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.868
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    16.268
_shelx_estimated_absorpt_T_min   0.139
_shelx_estimated_absorpt_T_max   0.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            4793
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.339
_diffrn_reflns_theta_max         28.951
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2365
_reflns_number_gt                2133
_reflns_threshold_expression     >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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.0209P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2365
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0443
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.5000 0.19180(3) 0.2500 0.01093(7) Uani 1 2 d S T P . .
Br1 Br 0.40715(2) -0.00077(4) 0.13781(2) 0.01948(8) Uani 1 1 d . . . . .
Br2 Br 0.40466(2) 0.20263(3) 0.37272(2) 0.01821(8) Uani 1 1 d . . . . .
Br3 Br 0.59436(2) 0.40780(4) 0.37031(2) 0.01917(8) Uani 1 1 d . . . . .
Br4 Br 0.70874(2) 0.65755(3) 0.45760(2) 0.01943(8) Uani 1 1 d . . . . .
N1 N 0.59719(18) 0.5774(4) 0.1440(2) 0.0338(7) Uani 1 1 d . . . . .
H1 H 0.5729 0.4991 0.1523 0.041 Uiso 1 1 calc R U . . .
C1 C 0.6772(2) 0.5746(4) 0.1565(2) 0.0347(9) Uani 1 1 d . . . . .
H1A H 0.7068 0.4894 0.1736 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7153(2) 0.6958(5) 0.1444(3) 0.0316(9) Uani 1 1 d . . . . .
H2 H 0.7719 0.6957 0.1536 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6716(2) 0.8176(4) 0.1188(2) 0.0273(8) Uani 1 1 d . . . . .
H3 H 0.6978 0.9022 0.1095 0.033 Uiso 1 1 calc R U . . .
C4 C 0.58973(19) 0.8169(4) 0.1065(2) 0.0246(8) Uani 1 1 d . . . . .
H4 H 0.5589 0.9009 0.0891 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5532(2) 0.6948(4) 0.1195(3) 0.0303(9) Uani 1 1 d . . . . .
H5 H 0.4967 0.6930 0.1111 0.036 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 Br1 2.6054(4) . yes
Te1 Br1 2.6054(4) 2_655 ?
Te1 Br2 2.6939(3) . yes
Te1 Br2 2.6940(3) 2_655 ?
Te1 Br3 2.8209(4) . yes
Te1 Br3 2.8209(4) 2_655 ?
Br4 Br4 2.3383(6) 7_666 yes
N1 H1 0.8800 . ?
N1 C1 1.342(5) . ?
N1 C5 1.335(5) . ?
C1 H1A 0.9500 . ?
C1 C2 1.363(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(5) . ?
C5 H5 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
Br1 Te1 Br1 90.650(16) . 2_655 yes
Br1 Te1 Br2 90.569(10) 2_655 2_655 yes
Br1 Te1 Br2 90.571(10) . . yes
Br1 Te1 Br2 92.510(10) . 2_655 yes
Br1 Te1 Br2 92.512(10) 2_655 . ?
Br1 Te1 Br3 91.442(10) . 2_655 yes
Br1 Te1 Br3 91.443(10) 2_655 . ?
Br1 Te1 Br3 177.455(11) . . yes
Br1 Te1 Br3 177.455(11) 2_655 2_655 ?
Br2 Te1 Br2 175.618(18) . 2_655 yes
Br2 Te1 Br3 87.891(10) . . yes
Br2 Te1 Br3 87.892(10) 2_655 2_655 ?
Br2 Te1 Br3 88.917(10) . 2_655 yes
Br2 Te1 Br3 88.918(10) 2_655 . ?
Br3 Te1 Br3 86.503(15) . 2_655 yes
C1 N1 H1 118.8 . . ?
C5 N1 H1 118.8 . . ?
C5 N1 C1 122.3(3) . . ?
N1 C1 H1A 120.4 . . ?
N1 C1 C2 119.1(4) . . ?
C2 C1 H1A 120.4 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 119.7(3) . . ?
N1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?

_refine_diff_density_max         0.594
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.139

####################################################################### 
# 
# 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_AU196
_database_code_depnum_ccdc_archive 'CCDC 1561698'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-18 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 H16 Br8 N2 Te'
_chemical_formula_weight         955.15

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

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.46401(16)
_cell_length_b                   9.46401(16)
_cell_length_c                   25.7682(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2307.99(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3876
_cell_measurement_theta_min      3.81
_cell_measurement_theta_max      28.94

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.749
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    15.138
_shelx_estimated_absorpt_T_min   0.196
_shelx_estimated_absorpt_T_max   0.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            6742
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.431
_diffrn_reflns_theta_max         29.009
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2626
_reflns_number_gt                2459
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.569
_reflns_Friedel_fraction_max     0.781
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.0107P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 854 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2626
_refine_ls_number_parameters     107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0346
_refine_ls_wR_factor_gt          0.0337
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.35969(3) 0.35969(3) 0.5000 0.01132(9) Uani 1 2 d S T P . .
Br1 Br 0.16220(4) 0.16220(4) 0.5000 0.02058(15) Uani 1 2 d S T P . .
Br2 Br 0.29912(5) 0.42672(5) 0.59906(2) 0.01876(10) Uani 1 1 d . . . . .
Br3 Br 0.56354(4) 0.56354(4) 0.5000 0.01798(13) Uani 1 2 d S T P . .
Br4 Br 0.54736(5) 0.16855(4) 0.53675(2) 0.01847(10) Uani 1 1 d . . . . .
Br5 Br 0.75916(5) -0.07154(5) 0.51045(2) 0.02390(12) Uani 1 1 d . . . . .
N1 N 0.0161(4) 0.3449(4) 0.35229(13) 0.0168(8) Uani 1 1 d . . . . .
C1 C 0.0196(5) 0.2099(5) 0.36817(16) 0.0184(10) Uani 1 1 d . . . . .
H1 H 0.0912 0.1482 0.3557 0.022 Uiso 1 1 calc R U . . .
C2 C -0.0801(5) 0.1611(5) 0.40237(16) 0.0238(11) Uani 1 1 d . . . . .
H2 H -0.0787 0.0654 0.4134 0.029 Uiso 1 1 calc R U . . .
C3 C -0.1821(5) 0.2517(5) 0.42051(18) 0.0263(11) Uani 1 1 d . . . . .
H3 H -0.2518 0.2190 0.4442 0.032 Uiso 1 1 calc R U . . .
C4 C -0.1828(5) 0.3907(5) 0.40416(17) 0.0252(11) Uani 1 1 d . . . . .
H4 H -0.2519 0.4547 0.4169 0.030 Uiso 1 1 calc R U . . .
C5 C -0.0837(5) 0.4348(5) 0.36973(16) 0.0224(11) Uani 1 1 d . . . . .
H5 H -0.0846 0.5298 0.3578 0.027 Uiso 1 1 calc R U . . .
C6 C 0.1210(5) 0.3962(5) 0.31440(17) 0.0252(11) Uani 1 1 d . . . . .
H6A H 0.2022 0.3319 0.3138 0.038 Uiso 1 1 calc R U . . .
H6B H 0.1526 0.4910 0.3244 0.038 Uiso 1 1 calc R U . . .
H6C H 0.0780 0.3997 0.2798 0.038 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 Br1 2.6432(7) . yes
Te1 Br2 2.6919(4) . yes
Te1 Br2 2.6920(4) 7_556 ?
Te1 Br3 2.7284(7) . yes
Te1 Br4 2.7061(4) . yes
Te1 Br4 2.7061(4) 7_556 ?
Br5 Br5 2.3290(9) 7_646 yes
N1 C1 1.342(5) . ?
N1 C5 1.349(6) . ?
N1 C6 1.475(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(6) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
Br1 Te1 Br2 90.921(13) . . yes
Br1 Te1 Br2 90.921(13) . 7_556 ?
Br1 Te1 Br3 180.00(2) . . yes
Br1 Te1 Br4 89.509(12) . . yes
Br1 Te1 Br4 89.509(12) . 7_556 ?
Br2 Te1 Br2 178.16(3) . 7_556 yes
Br2 Te1 Br3 89.079(13) . . yes
Br2 Te1 Br3 89.079(13) 7_556 . ?
Br2 Te1 Br4 88.024(13) . . yes
Br2 Te1 Br4 88.025(13) 7_556 7_556 ?
Br2 Te1 Br4 91.991(13) . 7_556 yes
Br2 Te1 Br4 91.993(13) 7_556 . ?
Br4 Te1 Br3 90.491(12) . . yes
Br4 Te1 Br3 90.491(12) 7_556 . ?
Br4 Te1 Br4 179.02(2) 7_556 . yes
C1 N1 C5 121.1(4) . . ?
C1 N1 C6 119.9(4) . . ?
C5 N1 C6 119.0(4) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 119.9(4) . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.5(5) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_AU173
_database_code_depnum_ccdc_archive 'CCDC 1561697'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-18 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 H16 Br8 N2 Te'
_chemical_formula_weight         955.15

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'
Te Te -0.5308 1.6751 '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                   9.17057(17)
_cell_length_b                   15.7027(3)
_cell_length_c                   17.5191(4)
_cell_angle_alpha                76.7399(17)
_cell_angle_beta                 79.5106(17)
_cell_angle_gamma                74.9556(16)
_cell_volume                     2351.14(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6395
_cell_measurement_theta_min      3.77
_cell_measurement_theta_max      28.76

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.698
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    14.860
_shelx_estimated_absorpt_T_min   0.057
_shelx_estimated_absorpt_T_max   0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            19855
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.436
_diffrn_reflns_theta_max         29.023
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10363
_reflns_number_gt                8186
_reflns_threshold_expression     >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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.0187P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10363
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.39722(3) 0.14686(2) 0.24728(2) 0.01537(6) Uani 1 1 d . . . . .
Br11 Br 0.37955(5) -0.01939(3) 0.34777(2) 0.02426(10) Uani 1 1 d . . . . .
Br12 Br 0.13449(4) 0.22879(3) 0.31927(2) 0.02412(10) Uani 1 1 d . . . . .
Br13 Br 0.41380(5) 0.29916(3) 0.15291(2) 0.02429(10) Uani 1 1 d . . . . .
Br14 Br 0.54242(5) 0.17761(3) 0.34658(2) 0.02794(10) Uani 1 1 d . . . . .
Br15 Br 0.66178(4) 0.06645(3) 0.16893(2) 0.02490(10) Uani 1 1 d . . . . .
Br16 Br 0.22598(4) 0.10093(3) 0.14573(2) 0.02466(10) Uani 1 1 d . . . . .
Te2 Te 0.10449(3) 0.35306(2) 0.75223(2) 0.01313(6) Uani 1 1 d . . . . .
Br21 Br -0.06451(4) 0.32518(3) 0.66324(2) 0.02125(9) Uani 1 1 d . . . . .
Br22 Br -0.14098(4) 0.42539(2) 0.84514(2) 0.02043(9) Uani 1 1 d . . . . .
Br23 Br 0.30918(4) 0.38417(3) 0.84921(2) 0.02177(9) Uani 1 1 d . . . . .
Br24 Br 0.09906(4) 0.19229(2) 0.84289(2) 0.02013(9) Uani 1 1 d . . . . .
Br25 Br 0.35688(4) 0.27794(2) 0.66459(2) 0.02025(9) Uani 1 1 d . . . . .
Br26 Br 0.11810(5) 0.51514(2) 0.65804(2) 0.02311(10) Uani 1 1 d . . . . .
Br1 Br 0.06495(4) 0.02447(3) 0.03938(2) 0.02278(10) Uani 1 1 d . . . . .
Br2 Br 0.55712(4) 0.52528(3) 0.04205(2) 0.02503(10) Uani 1 1 d . . . . .
Br3 Br 0.72065(5) 0.18628(3) 0.54581(2) 0.03046(11) Uani 1 1 d . . . . .
Br4 Br 0.78480(5) 0.31095(3) 0.45823(3) 0.03568(12) Uani 1 1 d . . . . .
N1 N 0.4909(4) 0.8930(2) 0.1706(2) 0.0313(9) Uani 1 1 d . . . . .
H1 H 0.5283 0.9186 0.1999 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3832(5) 0.8473(3) 0.2052(3) 0.0301(11) Uani 1 1 d . . . . .
H11 H 0.3488 0.8427 0.2602 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3237(4) 0.8075(3) 0.1598(2) 0.0237(9) Uani 1 1 d . . . . .
H12 H 0.2470 0.7754 0.1833 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3750(4) 0.8141(2) 0.0798(2) 0.0207(9) Uani 1 1 d . . . . .
C14 C 0.4874(4) 0.8616(3) 0.0477(2) 0.0258(10) Uani 1 1 d . . . . .
H14 H 0.5255 0.8665 -0.0069 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5434(5) 0.9013(3) 0.0940(3) 0.0324(11) Uani 1 1 d . . . . .
H15 H 0.6192 0.9344 0.0718 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3101(5) 0.7727(3) 0.0296(2) 0.0312(10) Uani 1 1 d . . . . .
H16A H 0.3889 0.7528 -0.0126 0.047 Uiso 1 1 calc R U . . .
H16B H 0.2252 0.8169 0.0063 0.047 Uiso 1 1 calc R U . . .
H16C H 0.2732 0.7209 0.0621 0.047 Uiso 1 1 calc R U . . .
N2 N 0.0102(4) -0.0322(3) 0.6899(2) 0.0374(10) Uani 1 1 d . . . . .
H2 H -0.0487 -0.0645 0.7227 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0512(5) 0.0314(3) 0.7143(3) 0.0348(11) Uani 1 1 d . . . . .
H21 H 0.0169 0.0413 0.7668 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1415(5) 0.0823(3) 0.6650(3) 0.0335(11) Uani 1 1 d . . . . .
H22 H 0.1707 0.1273 0.6829 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1918(4) 0.0683(2) 0.5876(2) 0.0226(9) Uani 1 1 d . . . . .
C24 C 0.1453(5) 0.0018(3) 0.5653(2) 0.0281(10) Uani 1 1 d . . . . .
H24 H 0.1761 -0.0093 0.5131 0.034 Uiso 1 1 calc R U . . .
C25 C 0.0564(5) -0.0478(3) 0.6170(3) 0.0397(12) Uani 1 1 d . . . . .
H25 H 0.0268 -0.0940 0.6010 0.048 Uiso 1 1 calc R U . . .
C26 C 0.2929(6) 0.1214(3) 0.5313(3) 0.0398(12) Uani 1 1 d . . . . .
H26A H 0.3192 0.1626 0.5582 0.060 Uiso 1 1 calc R U . . .
H26B H 0.2398 0.1560 0.4863 0.060 Uiso 1 1 calc R U . . .
H26C H 0.3860 0.0806 0.5124 0.060 Uiso 1 1 calc R U . . .
N3 N 0.4671(4) 0.5398(2) 0.3161(2) 0.0320(9) Uani 1 1 d . . . . .
H3 H 0.5258 0.5736 0.2853 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4317(5) 0.5449(3) 0.3925(3) 0.0310(10) Uani 1 1 d . . . . .
H31 H 0.4678 0.5856 0.4129 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3438(4) 0.4917(3) 0.4410(2) 0.0242(9) Uani 1 1 d . . . . .
H32 H 0.3199 0.4949 0.4955 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2883(4) 0.4329(2) 0.4120(2) 0.0210(9) Uani 1 1 d . . . . .
C34 C 0.3273(5) 0.4311(3) 0.3309(2) 0.0271(10) Uani 1 1 d . . . . .
H34 H 0.2914 0.3923 0.3082 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4162(5) 0.4852(3) 0.2853(2) 0.0328(11) Uani 1 1 d . . . . .
H35 H 0.4425 0.4840 0.2305 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1902(5) 0.3755(3) 0.4647(2) 0.0357(11) Uani 1 1 d . . . . .
H36A H 0.1691 0.3351 0.4351 0.054 Uiso 1 1 calc R U . . .
H36B H 0.0942 0.4136 0.4841 0.054 Uiso 1 1 calc R U . . .
H36C H 0.2427 0.3400 0.5096 0.054 Uiso 1 1 calc R U . . .
N4 N 1.0799(4) 0.3398(2) 0.0176(2) 0.0319(9) Uani 1 1 d . . . . .
H4 H 1.1439 0.3420 -0.0264 0.038 Uiso 1 1 calc R U . . .
C41 C 1.0769(5) 0.3946(3) 0.0665(2) 0.0294(10) Uani 1 1 d . . . . .
H41 H 1.1432 0.4348 0.0537 0.035 Uiso 1 1 calc R U . . .
C42 C 0.9781(4) 0.3924(3) 0.1346(2) 0.0242(9) Uani 1 1 d . . . . .
H42 H 0.9757 0.4308 0.1698 0.029 Uiso 1 1 calc R U . . .
C43 C 0.8808(4) 0.3341(2) 0.1525(2) 0.0193(9) Uani 1 1 d . . . . .
C44 C 0.8894(5) 0.2786(3) 0.1002(2) 0.0287(10) Uani 1 1 d . . . . .
H44 H 0.8246 0.2377 0.1112 0.034 Uiso 1 1 calc R U . . .
C45 C 0.9902(5) 0.2826(3) 0.0332(3) 0.0337(11) Uani 1 1 d . . . . .
H45 H 0.9964 0.2442 -0.0026 0.040 Uiso 1 1 calc R U . . .
C46 C 0.7709(5) 0.3314(3) 0.2273(2) 0.0340(11) Uani 1 1 d . . . . .
H46A H 0.7672 0.3827 0.2511 0.051 Uiso 1 1 calc R U . . .
H46B H 0.8042 0.2754 0.2644 0.051 Uiso 1 1 calc R U . . .
H46C H 0.6693 0.3343 0.2151 0.051 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 Br11 2.8192(4) . yes
Te1 Br12 2.6608(4) . yes
Te1 Br13 2.5999(4) . yes
Te1 Br14 2.5681(5) . yes
Te1 Br15 2.7123(4) . yes
Te1 Br16 2.8887(5) . yes
Te2 Br21 2.5632(4) . yes
Te2 Br22 2.6820(4) . yes
Te2 Br23 2.9439(5) . yes
Te2 Br24 2.6637(4) . yes
Te2 Br25 2.6880(4) . yes
Te2 Br26 2.7165(4) . yes
Br1 Br1 2.3396(8) 2 yes
Br2 Br2 2.3300(8) 2_665 yes
Br3 Br4 2.3289(6) . yes
N1 H1 0.8800 . ?
N1 C11 1.345(5) . ?
N1 C15 1.328(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(5) . ?
C13 C14 1.389(5) . ?
C13 C16 1.485(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.363(6) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2 H2 0.8800 . ?
N2 C21 1.331(6) . ?
N2 C25 1.328(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.355(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(5) . ?
C23 C24 1.380(5) . ?
C23 C26 1.490(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.351(6) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N3 H3 0.8800 . ?
N3 C31 1.336(5) . ?
N3 C35 1.323(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.358(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(5) . ?
C33 C34 1.404(5) . ?
C33 C36 1.486(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.355(6) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N4 H4 0.8800 . ?
N4 C41 1.338(5) . ?
N4 C45 1.322(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.360(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(5) . ?
C43 C44 1.382(5) . ?
C43 C46 1.500(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.356(6) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
Br11 Te1 Br16 87.024(13) . . yes
Br12 Te1 Br11 91.635(14) . . yes
Br12 Te1 Br15 177.989(15) . . yes
Br12 Te1 Br16 88.325(14) . . yes
Br13 Te1 Br11 179.206(16) . . yes
Br13 Te1 Br12 88.802(14) . . yes
Br13 Te1 Br15 89.737(14) . . yes
Br13 Te1 Br16 92.327(14) . . yes
Br14 Te1 Br11 88.474(14) . . yes
Br14 Te1 Br12 90.457(15) . . yes
Br14 Te1 Br13 92.185(15) . . yes
Br14 Te1 Br15 90.980(15) . . yes
Br14 Te1 Br16 175.300(15) . . yes
Br15 Te1 Br11 89.809(13) . . yes
Br15 Te1 Br16 90.353(14) . . yes
Br21 Te2 Br22 91.144(14) . . yes
Br21 Te2 Br23 177.639(15) . . yes
Br21 Te2 Br24 89.692(14) . . yes
Br21 Te2 Br25 90.942(14) . . yes
Br21 Te2 Br26 90.719(14) . . yes
Br22 Te2 Br23 91.109(13) . . yes
Br22 Te2 Br25 177.542(15) . . yes
Br22 Te2 Br26 92.303(13) . . yes
Br24 Te2 Br22 89.232(13) . . yes
Br24 Te2 Br23 91.046(13) . . yes
Br24 Te2 Br25 89.478(13) . . yes
Br24 Te2 Br26 178.402(15) . . yes
Br25 Te2 Br23 86.823(13) . . yes
Br25 Te2 Br26 88.971(14) . . yes
Br26 Te2 Br23 88.484(14) . . yes
C11 N1 H1 118.5 . . ?
C15 N1 H1 118.5 . . ?
C15 N1 C11 123.0(4) . . ?
N1 C11 H11 120.5 . . ?
N1 C11 C12 118.9(4) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 118.1(4) . . ?
C12 C13 C16 120.8(4) . . ?
C14 C13 C16 121.1(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
N1 C15 C14 119.3(4) . . ?
N1 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 N2 H2 119.4 . . ?
C25 N2 H2 119.4 . . ?
C25 N2 C21 121.2(4) . . ?
N2 C21 H21 119.7 . . ?
N2 C21 C22 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C26 122.1(4) . . ?
C24 C23 C22 117.1(4) . . ?
C24 C23 C26 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
N2 C25 C24 120.4(4) . . ?
N2 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 N3 H3 119.1 . . ?
C35 N3 H3 119.1 . . ?
C35 N3 C31 121.8(4) . . ?
N3 C31 H31 120.2 . . ?
N3 C31 C32 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C34 117.0(4) . . ?
C32 C33 C36 121.0(4) . . ?
C34 C33 C36 122.0(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.2 . . ?
N3 C35 C34 120.9(4) . . ?
N3 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 N4 H4 118.8 . . ?
C45 N4 H4 118.8 . . ?
C45 N4 C41 122.3(4) . . ?
N4 C41 H41 120.2 . . ?
N4 C41 C42 119.5(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(4) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C46 120.3(4) . . ?
C44 C43 C42 118.2(4) . . ?
C44 C43 C46 121.4(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
N4 C45 C44 120.1(4) . . ?
N4 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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_AU179
_database_code_depnum_ccdc_archive 'CCDC 1561699'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-18 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 H16 Br8 N2 Te'
_chemical_formula_weight         955.15

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'
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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   14.9365(9)
_cell_length_b                   11.3520(6)
_cell_length_c                   15.1862(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.086(8)
_cell_angle_gamma                90
_cell_volume                     2368.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2987
_cell_measurement_theta_min      4.17
_cell_measurement_theta_max      28.52

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.678
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    14.750
_shelx_estimated_absorpt_T_min   0.063
_shelx_estimated_absorpt_T_max   0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            5859
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.590
_diffrn_reflns_theta_max         28.989
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2635
_reflns_number_gt                2389
_reflns_threshold_expression     >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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.0196P)²+2.2924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2635
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0461
_refine_ls_wR_factor_gt          0.0446
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.2500 0.2500 0.2500 0.01534(7) Uani 1 2 d S . P . .
Br1 Br 0.05547(2) 0.27986(3) 0.17346(2) 0.02159(8) Uani 1 1 d . . . . .
Br2 Br 0.26500(2) 0.41322(3) 0.38445(2) 0.02364(8) Uani 1 1 d . . . . .
Br3 Br 0.23132(2) 0.07726(3) 0.36288(2) 0.02518(8) Uani 1 1 d . . . . .
Br4 Br 0.33362(3) 0.76185(4) 0.54274(3) 0.03235(15) Uani 0.800(1) 1 d . . P A 1
Br5 Br 0.2614(3) 0.6622(3) 0.4668(2) 0.0317(9) Uani 0.100(1) 1 d . . P A 2
Br6 Br 0.2572(3) 0.8444(3) 0.5346(2) 0.0341(9) Uani 0.100(1) 1 d . . P A 2
N1 N 0.44958(19) 0.2711(2) 0.57279(18) 0.0234(6) Uani 1 1 d . . . . .
H1 H 0.3943 0.3005 0.5321 0.028 Uiso 1 1 calc R U . . .
C1 C 0.4636(2) 0.1541(3) 0.5714(2) 0.0291(7) Uani 1 1 d . . . . .
H1A H 0.4151 0.1054 0.5269 0.035 Uiso 1 1 calc R U . . .
C2 C 0.5476(2) 0.1064(3) 0.6341(2) 0.0325(8) Uani 1 1 d . . . . .
H2 H 0.5588 0.0240 0.6341 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6169(2) 0.1795(3) 0.6982(2) 0.0335(8) Uani 1 1 d . . . . .
H3 H 0.6759 0.1472 0.7428 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6007(2) 0.2978(3) 0.6974(2) 0.0277(7) Uani 1 1 d . . . . .
H4 H 0.6484 0.3476 0.7414 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5151(2) 0.3454(3) 0.6328(2) 0.0214(6) Uani 1 1 d . . . . .
C6 C 0.4896(2) 0.4729(3) 0.6278(2) 0.0335(8) Uani 1 1 d . . . . .
H6A H 0.4381 0.4904 0.5653 0.050 Uiso 1 1 calc R U . . .
H6B H 0.5473 0.5203 0.6365 0.050 Uiso 1 1 calc R U . . .
H6C H 0.4667 0.4918 0.6785 0.050 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 Br1 2.6944(4) . yes
Te1 Br1 2.6944(4) 7 ?
Te1 Br2 2.7006(3) . yes
Te1 Br2 2.7006(3) 7 ?
Te1 Br3 2.6901(3) . yes
Te1 Br3 2.6901(3) 7 ?
Br4 Br4 2.3199(8) 2_556 yes
Br5 Br6 2.323(4) . yes
N1 H1 0.8800 . ?
N1 C1 1.347(4) . ?
N1 C5 1.341(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.355(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 C6 1.491(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
Br1 Te1 Br1 180.0 7 . yes
Br1 Te1 Br2 89.745(11) . . yes
Br1 Te1 Br2 89.746(11) 7 7 ?
Br1 Te1 Br2 90.255(11) . 7 yes
Br1 Te1 Br2 90.255(11) 7 . ?
Br2 Te1 Br2 180.0 7 . yes
Br3 Te1 Br1 89.835(10) . 7 yes
Br3 Te1 Br1 89.836(10) 7 . ?
Br3 Te1 Br1 90.164(10) 7 7 ?
Br3 Te1 Br1 90.165(10) . . yes
Br3 Te1 Br2 89.029(11) . 7 yes
Br3 Te1 Br2 89.029(11) 7 . ?
Br3 Te1 Br2 90.971(11) . . yes
Br3 Te1 Br2 90.971(11) 7 7 ?
Br3 Te1 Br3 180.0 7 . yes
C1 N1 H1 118.2 . . ?
C5 N1 H1 118.2 . . ?
C5 N1 C1 123.7(3) . . ?
N1 C1 H1A 120.3 . . ?
N1 C1 C2 119.3(3) . . ?
C2 C1 H1A 120.3 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 117.6(3) . . ?
N1 C5 C6 118.2(3) . . ?
C4 C5 C6 124.2(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_au173light
_database_code_depnum_ccdc_archive 'CCDC 1561700'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-18 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 H16 Br6 N2 Te'
_chemical_formula_weight         795.33

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'
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                   8.5539(4)
_cell_length_b                   16.2583(8)
_cell_length_c                   7.3347(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.656(4)
_cell_angle_gamma                90
_cell_volume                     1017.97(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2004
_cell_measurement_theta_min      4.44
_cell_measurement_theta_max      28.67

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.595
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    13.232
_shelx_estimated_absorpt_T_min   0.070
_shelx_estimated_absorpt_T_max   0.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            4801
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.461
_diffrn_reflns_theta_max         29.006
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2231
_reflns_number_gt                1981
_reflns_threshold_expression     >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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.0221P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2231
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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 0.5000 0.5000 0.5000 0.00873(11) Uani 1 2 d S . P . .
Br1 Br 0.53187(5) 0.35388(3) 0.67072(5) 0.01427(12) Uani 1 1 d . . . . .
Br2 Br 0.19878(5) 0.46508(3) 0.40174(5) 0.01508(12) Uani 1 1 d . . . . .
Br3 Br 0.59782(5) 0.43063(3) 0.19083(5) 0.01284(11) Uani 1 1 d . . . . .
N1 N 0.7614(4) 0.6072(2) 0.0463(4) 0.0149(8) Uani 1 1 d . . . . .
H1N H 0.6847 0.5711 0.0404 0.018 Uiso 1 1 calc R U . . .
C1 C 0.9035(5) 0.5839(3) 0.1151(5) 0.0158(10) Uani 1 1 d . . . . .
H1 H 0.9199 0.5291 0.1570 0.019 Uiso 1 1 calc R U . . .
C2 C 1.0245(5) 0.6387(3) 0.1249(5) 0.0164(10) Uani 1 1 d . . . . .
H2 H 1.1257 0.6215 0.1704 0.020 Uiso 1 1 calc R U . . .
C3 C 1.0007(5) 0.7191(3) 0.0690(5) 0.0143(9) Uani 1 1 d . . . . .
C4 C 0.8502(5) 0.7413(3) -0.0019(5) 0.0150(9) Uani 1 1 d . . . . .
H4 H 0.8296 0.7960 -0.0418 0.018 Uiso 1 1 calc R U . . .
C5 C 0.7328(5) 0.6834(3) -0.0133(5) 0.0159(9) Uani 1 1 d . . . . .
H5 H 0.6314 0.6978 -0.0637 0.019 Uiso 1 1 calc R U . . .
C6 C 1.1289(6) 0.7822(3) 0.0880(6) 0.0248(11) Uani 1 1 d . . . . .
H6A H 1.1083 0.8259 -0.0023 0.037 Uiso 1 1 calc R U . . .
H6B H 1.2296 0.7561 0.0676 0.037 Uiso 1 1 calc R U . . .
H6C H 1.1326 0.8058 0.2112 0.037 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 Br1 2.6913(4) . yes
Te1 Br1 2.6913(4) 3_666 ?
Te1 Br2 2.6914(4) . yes
Te1 Br2 2.6914(4) 3_666 ?
Te1 Br3 2.7123(4) . yes
Te1 Br3 2.7123(4) 3_666 ?
N1 H1N 0.8800 . ?
N1 C1 1.341(6) . ?
N1 C5 1.331(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(6) . ?
C3 C4 1.404(6) . ?
C3 C6 1.502(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
Br1 Te1 Br1 180.0 . 3_666 yes
Br1 Te1 Br2 89.700(13) . 3_666 yes
Br1 Te1 Br2 89.701(13) 3_666 . ?
Br1 Te1 Br2 90.299(13) . . yes
Br1 Te1 Br2 90.300(13) 3_666 3_666 ?
Br1 Te1 Br3 89.681(12) . . yes
Br1 Te1 Br3 89.682(12) 3_666 3_666 ?
Br1 Te1 Br3 90.318(12) . 3_666 yes
Br1 Te1 Br3 90.319(12) 3_666 . ?
Br2 Te1 Br2 180.0 3_666 . yes
Br2 Te1 Br3 88.309(13) 3_666 . ?
Br2 Te1 Br3 88.310(13) . 3_666 ?
Br2 Te1 Br3 91.690(13) . . yes
Br2 Te1 Br3 91.691(13) 3_666 3_666 ?
Br3 Te1 Br3 180.0 3_666 . yes
C1 N1 H1N 119.0 . . ?
C5 N1 H1N 119.0 . . ?
C5 N1 C1 122.0(4) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.1(4) . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 117.8(4) . . ?
C2 C3 C6 121.7(4) . . ?
C4 C3 C6 120.4(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 119.9(4) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_refine_diff_density_max         0.782
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.174

