# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_20200110
_database_code_depnum_ccdc_archive 'CCDC 1991386'
loop_
_audit_author_name
_audit_author_address
'Noriyoshi Nagahora'
;Fukuoka University
Japan
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H6 Br3 N O2'
_chemical_formula_sum            'C8 H6 Br3 N O2'
_chemical_formula_weight         387.87

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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61

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

_cell_length_a                   7.016(2)
_cell_length_b                   16.476(6)
_cell_length_c                   19.291(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2229.8(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2195
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    10.828
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1158
_exptl_absorpt_correction_T_max  0.4106
_exptl_absorpt_process_details   
; 
 Jacobson, RA (1998). REQAB. Version 1.1. Molecular Structure Corporation,
 9009 Research Forest Drive, The Woodlands, TX 77381, USA.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Rigaku_Saturn_CCD
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14316
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2195
_reflns_number_gt                1385
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crystal Clear ver 1.3.6 SP3 (Rigaku, 2007)'
_computing_cell_refinement       'Crystal Clear ver 1.3.6 SP3 (Rigaku, 2007)'
_computing_data_reduction        'Crystal Clear ver 1.3.6 SP3 (Rigaku, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'yadokari-XG (Wakita, 2005)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] 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         2195
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2551(10) 0.7712(5) 0.2592(4) 0.044(2) Uani 1 1 d . . .
C2 C 0.2778(10) 0.6930(5) 0.2803(4) 0.0418(18) Uani 1 1 d . . .
H1 H 0.2811 0.6803 0.3273 0.050 Uiso 1 1 calc R . .
C3 C 0.2959(10) 0.6327(5) 0.2309(4) 0.0392(18) Uani 1 1 d . . .
H2 H 0.3114 0.5790 0.2448 0.047 Uiso 1 1 calc R . .
C4 C 0.2913(9) 0.6516(4) 0.1615(3) 0.0330(16) Uani 1 1 d . . .
C5 C 0.2666(11) 0.7317(5) 0.1417(4) 0.051(2) Uani 1 1 d . . .
H3 H 0.2642 0.7451 0.0949 0.061 Uiso 1 1 calc R . .
C6 C 0.2455(11) 0.7921(5) 0.1910(4) 0.052(2) Uani 1 1 d . . .
H4 H 0.2253 0.8457 0.1778 0.063 Uiso 1 1 calc R . .
N1 N 0.2344(10) 0.8357(5) 0.3119(5) 0.062(2) Uani 1 1 d . . .
O1 O 0.1955(11) 0.9031(5) 0.2924(4) 0.096(2) Uani 1 1 d . . .
O2 O 0.2614(12) 0.8185(5) 0.3719(4) 0.101(3) Uani 1 1 d . . .
C7 C 0.3025(11) 0.5859(5) 0.1082(4) 0.0444(19) Uani 1 1 d . . .
C8 C 0.3301(13) 0.6087(5) 0.0332(4) 0.061(2) Uani 1 1 d . . .
H5 H 0.2276 0.6444 0.0186 0.073 Uiso 1 1 calc R . .
H6 H 0.3254 0.5602 0.0047 0.073 Uiso 1 1 calc R . .
Br1 Br 0.05741(13) 0.52512(7) 0.10828(6) 0.0737(4) Uani 1 1 d . . .
Br2 Br 0.50169(13) 0.50731(5) 0.13282(4) 0.0556(3) Uani 1 1 d . . .
Br3 Br 0.57406(18) 0.66308(7) 0.01995(5) 0.0885(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.031(4) 0.047(5) 0.054(5) -0.024(4) -0.002(4) 0.001(3)
C2 0.043(4) 0.058(5) 0.024(4) -0.002(3) -0.001(3) -0.003(4)
C3 0.047(5) 0.037(4) 0.034(4) 0.004(3) 0.004(4) 0.002(3)
C4 0.031(4) 0.040(4) 0.028(4) -0.004(3) 0.000(3) 0.003(3)
C5 0.060(6) 0.052(5) 0.041(5) 0.008(4) -0.015(4) 0.007(4)
C6 0.056(5) 0.041(5) 0.059(6) 0.005(4) -0.004(4) 0.005(4)
N1 0.043(4) 0.071(6) 0.073(6) -0.033(5) 0.007(5) -0.005(4)
O1 0.101(6) 0.062(5) 0.125(7) -0.035(5) -0.002(4) 0.013(4)
O2 0.131(7) 0.110(7) 0.061(5) -0.046(4) 0.007(5) -0.010(5)
C7 0.052(5) 0.048(5) 0.034(4) -0.006(3) -0.001(4) 0.001(4)
C8 0.085(6) 0.064(6) 0.035(5) -0.005(4) -0.003(5) 0.003(5)
Br1 0.0571(6) 0.0865(8) 0.0775(8) -0.0303(6) 0.0079(5) -0.0218(5)
Br2 0.0652(6) 0.0467(5) 0.0550(7) -0.0038(4) 0.0070(5) 0.0136(4)
Br3 0.1087(10) 0.1017(10) 0.0551(7) 0.0106(5) 0.0278(6) -0.0287(7)

_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 1.361(11) . ?
C1 C6 1.361(10) . ?
C1 N1 1.478(9) . ?
C2 C3 1.382(10) . ?
C2 H1 0.9300 . ?
C3 C4 1.375(9) . ?
C3 H2 0.9300 . ?
C4 C5 1.385(10) . ?
C4 C7 1.495(9) . ?
C5 C6 1.383(10) . ?
C5 H3 0.9300 . ?
C6 H4 0.9300 . ?
N1 O1 1.204(10) . ?
N1 O2 1.207(9) . ?
C7 C8 1.507(10) . ?
C7 Br2 1.964(8) . ?
C7 Br1 1.990(8) . ?
C8 Br3 1.949(9) . ?
C8 H5 0.9700 . ?
C8 H6 0.9700 . ?

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 122.3(7) . . ?
C2 C1 N1 119.1(8) . . ?
C6 C1 N1 118.6(8) . . ?
C1 C2 C3 119.0(7) . . ?
C1 C2 H1 120.5 . . ?
C3 C2 H1 120.5 . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H2 119.8 . . ?
C2 C3 H2 119.8 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 C7 120.4(7) . . ?
C5 C4 C7 120.4(6) . . ?
C6 C5 C4 120.6(7) . . ?
C6 C5 H3 119.7 . . ?
C4 C5 H3 119.7 . . ?
C1 C6 C5 118.5(8) . . ?
C1 C6 H4 120.8 . . ?
C5 C6 H4 120.8 . . ?
O1 N1 O2 123.4(8) . . ?
O1 N1 C1 118.1(9) . . ?
O2 N1 C1 118.5(9) . . ?
C4 C7 C8 119.2(7) . . ?
C4 C7 Br2 110.4(5) . . ?
C8 C7 Br2 107.8(5) . . ?
C4 C7 Br1 108.5(5) . . ?
C8 C7 Br1 103.7(5) . . ?
Br2 C7 Br1 106.4(4) . . ?
C7 C8 Br3 110.6(5) . . ?
C7 C8 H5 109.5 . . ?
Br3 C8 H5 109.5 . . ?
C7 C8 H6 109.5 . . ?
Br3 C8 H6 109.5 . . ?
H5 C8 H6 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.4(11) . . . . ?
N1 C1 C2 C3 179.6(6) . . . . ?
C1 C2 C3 C4 0.1(11) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C2 C3 C4 C7 -177.4(7) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C7 C4 C5 C6 176.4(7) . . . . ?
C2 C1 C6 C5 -2.4(11) . . . . ?
N1 C1 C6 C5 179.5(7) . . . . ?
C4 C5 C6 C1 1.8(11) . . . . ?
C2 C1 N1 O1 -172.8(8) . . . . ?
C6 C1 N1 O1 5.5(11) . . . . ?
C2 C1 N1 O2 8.9(11) . . . . ?
C6 C1 N1 O2 -172.8(8) . . . . ?
C3 C4 C7 C8 -169.9(7) . . . . ?
C5 C4 C7 C8 13.3(10) . . . . ?
C3 C4 C7 Br2 -44.4(8) . . . . ?
C5 C4 C7 Br2 138.8(6) . . . . ?
C3 C4 C7 Br1 71.8(7) . . . . ?
C5 C4 C7 Br1 -104.9(7) . . . . ?
C4 C7 C8 Br3 63.2(8) . . . . ?
Br2 C7 C8 Br3 -63.5(6) . . . . ?
Br1 C7 C8 Br3 -176.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.760
_refine_diff_density_min         -2.045
_refine_diff_density_rms         0.226
####################################################################### 
# 
# 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_200123
_database_code_depnum_ccdc_archive 'CCDC 1991388'
loop_
_audit_author_name
_audit_author_address
'Noriyoshi Nagahora'
;Fukuoka University
Japan
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Br2 N2 O4 Te'
_chemical_formula_sum            'C16 H12 Br2 N2 O4 Te'
_chemical_formula_weight         583.70

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_as_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                   15.726(10)
_cell_length_b                   10.425(5)
_cell_length_c                   13.630(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.565(8)
_cell_angle_gamma                90.00
_cell_volume                     1904.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1875
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      25.99

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    5.782
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3910
_exptl_absorpt_correction_T_max  0.5956
_exptl_absorpt_process_details   
; 
 Jacobson, RA (1998). REQAB. Version 1.1. Molecular Structure Corporation,
 9009 Research Forest Drive, The Woodlands, TX 77381, USA.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Rigaku_Saturn_CCD
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9702
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         25.99
_reflns_number_total             1875
_reflns_number_gt                1561
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crystal Clear ver 1.3.6 SP3 (Rigaku, 2007)'
_computing_cell_refinement       'Crystal Clear ver 1.3.6 SP3 (Rigaku, 2007)'
_computing_data_reduction        'Crystal Clear ver 1.3.6 SP3 (Rigaku, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'yadokari-XG (Wakita, 2005)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] 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         1875
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.0000 0.03699(3) 0.7500 0.03858(14) Uani 1 2 d S . .
Br1 Br 0.18373(3) 0.05660(5) 0.93471(4) 0.06157(18) Uani 1 1 d . . .
C1 C 0.0519(3) 0.1528(3) 0.6628(3) 0.0393(9) Uani 1 1 d . . .
C2 C 0.0920(3) 0.0836(4) 0.6182(4) 0.0538(12) Uani 1 1 d . . .
H1 H 0.1208 0.1231 0.5813 0.065 Uiso 1 1 calc R . .
H2 H 0.0920 -0.0053 0.6232 0.065 Uiso 1 1 calc R . .
C3 C 0.0476(3) 0.2947(3) 0.6601(3) 0.0358(9) Uani 1 1 d . . .
C4 C 0.1371(3) 0.3612(4) 0.7091(4) 0.0514(11) Uani 1 1 d . . .
H3 H 0.1971 0.3164 0.7440 0.062 Uiso 1 1 calc R . .
C5 C 0.1375(3) 0.4938(4) 0.7064(4) 0.0533(12) Uani 1 1 d . . .
H4 H 0.1971 0.5392 0.7393 0.064 Uiso 1 1 calc R . .
C6 C 0.0479(3) 0.5562(3) 0.6541(4) 0.0411(10) Uani 1 1 d . . .
C7 C -0.0414(3) 0.4933(4) 0.6041(3) 0.0415(10) Uani 1 1 d . . .
H5 H -0.1011 0.5387 0.5687 0.050 Uiso 1 1 calc R . .
C8 C -0.0414(3) 0.3608(4) 0.6070(3) 0.0394(9) Uani 1 1 d . . .
H6 H -0.1015 0.3163 0.5731 0.047 Uiso 1 1 calc R . .
N1 N 0.0479(3) 0.6975(3) 0.6528(3) 0.0541(10) Uani 1 1 d . . .
O1 O 0.1247(3) 0.7534(3) 0.6865(4) 0.1061(16) Uani 1 1 d . . .
O2 O -0.0311(3) 0.7525(3) 0.6162(3) 0.0745(11) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1 0.0329(2) 0.0276(2) 0.0498(3) 0.000 0.01794(19) 0.000
Br1 0.0343(3) 0.0736(3) 0.0594(4) 0.0130(2) 0.0125(2) 0.0039(2)
C1 0.032(2) 0.035(2) 0.046(2) 0.0015(17) 0.017(2) 0.0002(16)
C2 0.058(3) 0.044(2) 0.064(3) 0.002(2) 0.035(3) 0.005(2)
C3 0.035(2) 0.0349(19) 0.038(2) 0.0028(17) 0.0200(19) 0.0019(17)
C4 0.036(2) 0.046(2) 0.072(3) 0.004(2) 0.028(2) 0.0058(19)
C5 0.040(3) 0.044(2) 0.074(3) -0.004(2) 0.029(2) -0.011(2)
C6 0.051(3) 0.033(2) 0.044(3) -0.0001(17) 0.028(2) -0.0039(18)
C7 0.041(2) 0.036(2) 0.044(2) 0.0060(17) 0.020(2) 0.0081(17)
C8 0.032(2) 0.040(2) 0.042(2) -0.0006(18) 0.0159(19) -0.0034(17)
N1 0.068(3) 0.0351(19) 0.066(3) 0.0000(18) 0.039(2) -0.004(2)
O1 0.084(3) 0.047(2) 0.185(5) -0.007(2) 0.069(3) -0.021(2)
O2 0.090(3) 0.0418(18) 0.087(3) 0.0012(17) 0.043(3) 0.0105(18)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C1 2.133(4) 2_556 ?
Te1 C1 2.133(4) . ?
Te1 Br1 2.6669(13) . ?
Te1 Br1 2.6669(13) 2_556 ?
C1 C2 1.299(6) . ?
C1 C3 1.481(5) . ?
C2 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C8 1.377(5) . ?
C3 C4 1.387(5) . ?
C4 C5 1.383(6) . ?
C4 H3 0.9300 . ?
C5 C6 1.365(6) . ?
C5 H4 0.9300 . ?
C6 C7 1.366(6) . ?
C6 N1 1.473(5) . ?
C7 C8 1.382(5) . ?
C7 H5 0.9300 . ?
C8 H6 0.9300 . ?
N1 O1 1.195(5) . ?
N1 O2 1.213(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 C1 111.1(2) 2_556 . ?
C1 Te1 Br1 88.40(11) 2_556 . ?
C1 Te1 Br1 86.63(11) . . ?
C1 Te1 Br1 86.63(11) 2_556 2_556 ?
C1 Te1 Br1 88.40(11) . 2_556 ?
Br1 Te1 Br1 171.20(3) . 2_556 ?
C2 C1 C3 124.8(4) . . ?
C2 C1 Te1 111.6(3) . . ?
C3 C1 Te1 123.6(3) . . ?
C1 C2 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
H1 C2 H2 120.0 . . ?
C8 C3 C4 119.9(4) . . ?
C8 C3 C1 122.3(3) . . ?
C4 C3 C1 117.7(3) . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H3 119.9 . . ?
C3 C4 H3 119.9 . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 H4 120.9 . . ?
C4 C5 H4 120.9 . . ?
C5 C6 C7 122.8(4) . . ?
C5 C6 N1 118.5(4) . . ?
C7 C6 N1 118.7(4) . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H5 120.6 . . ?
C8 C7 H5 120.6 . . ?
C3 C8 C7 120.0(4) . . ?
C3 C8 H6 120.0 . . ?
C7 C8 H6 120.0 . . ?
O1 N1 O2 122.5(4) . . ?
O1 N1 C6 119.3(4) . . ?
O2 N1 C6 118.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Te1 C1 C2 174.1(4) 2_556 . . . ?
Br1 Te1 C1 C2 87.2(3) . . . . ?
Br1 Te1 C1 C2 -100.1(3) 2_556 . . . ?
C1 Te1 C1 C3 -2.5(3) 2_556 . . . ?
Br1 Te1 C1 C3 -89.5(3) . . . . ?
Br1 Te1 C1 C3 83.3(3) 2_556 . . . ?
C2 C1 C3 C8 118.9(5) . . . . ?
Te1 C1 C3 C8 -64.9(5) . . . . ?
C2 C1 C3 C4 -58.3(6) . . . . ?
Te1 C1 C3 C4 117.9(4) . . . . ?
C8 C3 C4 C5 0.9(7) . . . . ?
C1 C3 C4 C5 178.3(4) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C4 C5 C6 N1 178.9(4) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
N1 C6 C7 C8 -178.9(4) . . . . ?
C4 C3 C8 C7 -0.9(6) . . . . ?
C1 C3 C8 C7 -178.2(4) . . . . ?
C6 C7 C8 C3 0.3(6) . . . . ?
C5 C6 N1 O1 7.6(7) . . . . ?
C7 C6 N1 O1 -173.1(5) . . . . ?
C5 C6 N1 O2 -173.0(4) . . . . ?
C7 C6 N1 O2 6.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.097
