# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1452994'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H18 Br2 Te2'
_chemical_formula_weight         625.32

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'
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                   10.334(2)
_cell_length_b                   18.758(4)
_cell_length_c                   9.1880(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.90(3)
_cell_angle_gamma                90
_cell_volume                     1771.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.793
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24362
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         29.186
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4764
_reflns_number_gt                3799
_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-2012 (Sheldrick, 2012)'
_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)+(0.1056P)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         4764
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   0.687
_refine_ls_restrained_S_all      0.687
_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 0.81129(3) 0.89810(2) -0.19101(4) 0.01252(10) Uani 1 1 d . . . . .
Te2 Te 0.88161(3) 0.76881(2) -0.32324(3) 0.01308(10) Uani 1 1 d . . . . .
Br1 Br 0.99925(5) 0.86242(3) 0.04016(5) 0.01624(13) Uani 1 1 d . . . . .
Br2 Br 0.61064(5) 0.92611(3) -0.38489(6) 0.01816(14) Uani 1 1 d . . . . .
C1 C 0.6751(5) 0.8889(3) -0.0335(5) 0.0126(10) Uani 1 1 d . . . . .
C2 C 0.6737(5) 0.9472(3) 0.0626(5) 0.0159(10) Uani 1 1 d . . . . .
C3 C 0.5800(6) 0.9454(3) 0.1632(6) 0.0232(12) Uani 1 1 d . . . . .
H3 H 0.5766 0.9834 0.2312 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4928(5) 0.8898(3) 0.1651(6) 0.0190(11) Uani 1 1 d . . . . .
H4 H 0.4295 0.8902 0.2331 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4968(5) 0.8334(3) 0.0686(5) 0.0171(11) Uani 1 1 d . . . . .
H5 H 0.4360 0.7956 0.0714 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5887(5) 0.8310(3) -0.0330(5) 0.0130(10) Uani 1 1 d . . . . .
C7 C 0.5910(5) 0.7683(3) -0.1339(6) 0.0150(10) Uani 1 1 d . . . . .
H7A H 0.5772 0.7847 -0.2356 0.023 Uiso 1 1 calc R U . . .
H7B H 0.5219 0.7349 -0.1150 0.023 Uiso 1 1 calc R U . . .
H7C H 0.6755 0.7444 -0.1172 0.023 Uiso 1 1 calc R U . . .
C8 C 0.7633(6) 1.0102(3) 0.0624(6) 0.0225(12) Uani 1 1 d . . . . .
H8A H 0.8538 0.9938 0.0738 0.034 Uiso 1 1 calc R U . . .
H8B H 0.7483 1.0420 0.1436 0.034 Uiso 1 1 calc R U . . .
H8C H 0.7462 1.0360 -0.0304 0.034 Uiso 1 1 calc R U . . .
C21 C 1.0434(5) 0.8278(3) -0.3916(5) 0.0131(10) Uani 1 1 d . . . . .
C22 C 1.0216(6) 0.8789(3) -0.5038(5) 0.0152(10) Uani 1 1 d . . . . .
C23 C 1.1308(6) 0.9134(3) -0.5479(6) 0.0190(11) Uani 1 1 d . . . . .
H23 H 1.1205 0.9464 -0.6266 0.023 Uiso 1 1 calc R U . . .
C24 C 1.2535(6) 0.9002(3) -0.4789(6) 0.0203(12) Uani 1 1 d . . . . .
H24 H 1.3255 0.9263 -0.5074 0.024 Uiso 1 1 calc R U . . .
C25 C 1.2737(6) 0.8499(3) -0.3691(6) 0.0192(11) Uani 1 1 d . . . . .
H25 H 1.3592 0.8410 -0.3243 0.023 Uiso 1 1 calc R U . . .
C26 C 1.1677(5) 0.8117(3) -0.3236(5) 0.0145(10) Uani 1 1 d . . . . .
C27 C 1.1976(6) 0.7560(3) -0.2070(6) 0.0184(11) Uani 1 1 d . . . . .
H27A H 1.1323 0.7581 -0.1369 0.028 Uiso 1 1 calc R U . . .
H27B H 1.2840 0.7648 -0.1558 0.028 Uiso 1 1 calc R U . . .
H27C H 1.1959 0.7086 -0.2523 0.028 Uiso 1 1 calc R U . . .
C28 C 0.8912(5) 0.8980(3) -0.5814(6) 0.0183(11) Uani 1 1 d . . . . .
H28A H 0.8304 0.8585 -0.5731 0.027 Uiso 1 1 calc R U . . .
H28B H 0.9001 0.9072 -0.6849 0.027 Uiso 1 1 calc R U . . .
H28C H 0.8580 0.9409 -0.5368 0.027 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C1 2.127(5) . ?
Te1 Br2 2.6437(10) . ?
Te1 Br1 2.8077(11) . ?
Te1 Te2 2.8403(6) . ?
Te2 C21 2.152(5) . ?
C1 C2 1.406(7) . ?
C1 C6 1.406(7) . ?
C2 C3 1.406(7) . ?
C2 C8 1.502(8) . ?
C3 C4 1.380(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.500(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C21 C26 1.402(7) . ?
C21 C22 1.409(7) . ?
C22 C23 1.396(8) . ?
C22 C28 1.502(8) . ?
C23 C24 1.381(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.506(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 Br2 86.95(14) . . ?
C1 Te1 Br1 85.44(14) . . ?
Br2 Te1 Br1 172.19(2) . . ?
C1 Te1 Te2 115.99(14) . . ?
Br2 Te1 Te2 95.67(2) . . ?
Br1 Te1 Te2 86.135(18) . . ?
C21 Te2 Te1 85.77(13) . . ?
C2 C1 C6 123.4(5) . . ?
C2 C1 Te1 114.5(4) . . ?
C6 C1 Te1 122.0(4) . . ?
C1 C2 C3 116.6(5) . . ?
C1 C2 C8 124.4(5) . . ?
C3 C2 C8 119.0(5) . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 116.9(5) . . ?
C5 C6 C7 119.5(5) . . ?
C1 C6 C7 123.6(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C26 C21 C22 122.9(5) . . ?
C26 C21 Te2 117.5(4) . . ?
C22 C21 Te2 119.5(4) . . ?
C23 C22 C21 117.0(5) . . ?
C23 C22 C28 117.7(5) . . ?
C21 C22 C28 125.3(5) . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.3(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 117.5(5) . . ?
C21 C26 C27 125.4(5) . . ?
C25 C26 C27 117.1(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.3(8) . . . . ?
Te1 C1 C2 C3 176.4(4) . . . . ?
C6 C1 C2 C8 -178.8(5) . . . . ?
Te1 C1 C2 C8 -2.7(7) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C8 C2 C3 C4 178.1(5) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
C4 C5 C6 C7 179.0(5) . . . . ?
C2 C1 C6 C5 0.7(8) . . . . ?
Te1 C1 C6 C5 -175.2(4) . . . . ?
C2 C1 C6 C7 -179.2(5) . . . . ?
Te1 C1 C6 C7 5.0(7) . . . . ?
C26 C21 C22 C23 0.8(8) . . . . ?
Te2 C21 C22 C23 -177.4(4) . . . . ?
C26 C21 C22 C28 179.5(5) . . . . ?
Te2 C21 C22 C28 1.4(7) . . . . ?
C21 C22 C23 C24 -3.1(8) . . . . ?
C28 C22 C23 C24 178.0(5) . . . . ?
C22 C23 C24 C25 3.4(9) . . . . ?
C23 C24 C25 C26 -1.2(9) . . . . ?
C22 C21 C26 C25 1.3(8) . . . . ?
Te2 C21 C26 C25 179.5(4) . . . . ?
C22 C21 C26 C27 -177.8(5) . . . . ?
Te2 C21 C26 C27 0.4(7) . . . . ?
C24 C25 C26 C21 -1.1(8) . . . . ?
C24 C25 C26 C27 178.0(5) . . . . ?

_refine_diff_density_max         1.109
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.258

_shelxl_version_number           2012-9

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1452995'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'C23 H31 Br N2 Se Te'
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H31 Br N2 Se Te'
_chemical_formula_sum            'C23 H31 Br N2 Se Te'
_chemical_formula_weight         621.97

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'
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   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.455(3)
_cell_length_b                   17.000(7)
_cell_length_c                   18.707(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.214(7)
_cell_angle_gamma                90.00
_cell_volume                     2369.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4654
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      25.40

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    4.490
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18041
_diffrn_reflns_av_R_equivalents  0.1483
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.37
_reflns_number_total             4292
_reflns_number_gt                3320
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b24'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b24'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_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)+(0.0611P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4292
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Te1 Te 0.89682(5) 0.81430(2) -0.27179(2) 0.01478(15) Uani 1 1 d . . .
Se1 Se 0.86757(8) 0.95341(3) -0.20352(3) 0.01651(18) Uani 1 1 d . . .
Br1 Br 0.92937(8) 0.67192(3) -0.35106(4) 0.02048(19) Uani 1 1 d . . .
N1 N 0.6962(6) 0.8828(3) -0.0826(3) 0.0134(11) Uani 1 1 d . . .
N2 N 0.5271(6) 0.9698(3) -0.1384(3) 0.0153(11) Uani 1 1 d . . .
C1 C 0.6864(8) 0.9317(3) -0.1391(3) 0.0159(13) Uani 1 1 d . . .
C2 C 0.5398(8) 0.8892(3) -0.0453(3) 0.0154(13) Uani 1 1 d . . .
C3 C 0.4893(8) 0.8526(4) 0.0183(3) 0.0192(14) Uani 1 1 d . . .
H3A H 0.5628 0.8144 0.0422 0.023 Uiso 1 1 calc R . .
C4 C 0.3251(8) 0.8759(3) 0.0440(3) 0.0207(14) Uani 1 1 d . . .
H4A H 0.2850 0.8530 0.0868 0.025 Uiso 1 1 calc R . .
C5 C 0.2169(8) 0.9321(3) 0.0086(3) 0.0210(14) Uani 1 1 d . . .
H5A H 0.1054 0.9464 0.0279 0.025 Uiso 1 1 calc R . .
C6 C 0.2696(8) 0.9676(3) -0.0545(3) 0.0160(13) Uani 1 1 d . . .
H6A H 0.1968 1.0059 -0.0785 0.019 Uiso 1 1 calc R . .
C7 C 0.4330(8) 0.9444(3) -0.0806(3) 0.0152(13) Uani 1 1 d . . .
C8 C 0.8496(8) 0.8326(3) -0.0608(3) 0.0169(13) Uani 1 1 d . . .
H8A H 0.8792 0.8414 -0.0094 0.020 Uiso 1 1 calc R . .
H8B H 0.9551 0.8486 -0.0879 0.020 Uiso 1 1 calc R . .
C9 C 0.8160(9) 0.7459(3) -0.0728(3) 0.0238(15) Uani 1 1 d . . .
H9A H 0.7774 0.7371 -0.1234 0.029 Uiso 1 1 calc R . .
H9B H 0.7177 0.7284 -0.0425 0.029 Uiso 1 1 calc R . .
C10 C 0.9845(12) 0.6971(5) -0.0550(4) 0.044(2) Uani 1 1 d . . .
H10A H 0.9523 0.6406 -0.0556 0.053 Uiso 1 1 calc R . .
H10B H 1.0300 0.7104 -0.0060 0.053 Uiso 1 1 calc R . .
C11 C 1.1350(12) 0.7116(6) -0.1082(5) 0.061(3) Uani 1 1 d . . .
H11A H 1.2440 0.6837 -0.0917 0.092 Uiso 1 1 calc R . .
H11B H 1.1601 0.7681 -0.1109 0.092 Uiso 1 1 calc R . .
H11C H 1.0963 0.6922 -0.1557 0.092 Uiso 1 1 calc R . .
C12 C 0.4644(8) 1.0284(3) -0.1909(3) 0.0172(13) Uani 1 1 d . . .
H12A H 0.5683 1.0588 -0.2072 0.021 Uiso 1 1 calc R . .
H12B H 0.3820 1.0654 -0.1678 0.021 Uiso 1 1 calc R . .
C13 C 0.3677(8) 0.9908(4) -0.2551(3) 0.0205(14) Uani 1 1 d . . .
H13A H 0.2578 0.9643 -0.2394 0.025 Uiso 1 1 calc R . .
H13B H 0.4462 0.9503 -0.2755 0.025 Uiso 1 1 calc R . .
C14 C 0.3164(8) 1.0510(4) -0.3130(4) 0.0253(16) Uani 1 1 d . . .
H14A H 0.2434 1.0930 -0.2918 0.030 Uiso 1 1 calc R . .
H14B H 0.2414 1.0249 -0.3509 0.030 Uiso 1 1 calc R . .
C15 C 0.4794(9) 1.0882(4) -0.3468(3) 0.0251(15) Uani 1 1 d . . .
H15A H 0.4390 1.1243 -0.3850 0.038 Uiso 1 1 calc R . .
H15B H 0.5540 1.0468 -0.3668 0.038 Uiso 1 1 calc R . .
H15C H 0.5498 1.1173 -0.3103 0.038 Uiso 1 1 calc R . .
C16 C 0.6880(7) 0.8450(3) -0.3478(3) 0.0124(12) Uani 1 1 d . . .
C17 C 0.7239(8) 0.8973(3) -0.4027(3) 0.0176(13) Uani 1 1 d . . .
C18 C 0.5878(8) 0.9132(3) -0.4544(3) 0.0189(14) Uani 1 1 d . . .
H18A H 0.6103 0.9478 -0.4929 0.023 Uiso 1 1 calc R . .
C19 C 0.4213(8) 0.8788(3) -0.4494(4) 0.0225(15) Uani 1 1 d . . .
H19A H 0.3296 0.8903 -0.4845 0.027 Uiso 1 1 calc R . .
C20 C 0.3855(8) 0.8279(3) -0.3943(4) 0.0222(16) Uani 1 1 d . . .
H20A H 0.2698 0.8049 -0.3917 0.027 Uiso 1 1 calc R . .
C21 C 0.5181(8) 0.8102(3) -0.3426(3) 0.0172(14) Uani 1 1 d . . .
C22 C 0.4730(8) 0.7549(4) -0.2827(4) 0.0243(15) Uani 1 1 d . . .
H22A H 0.5540 0.7094 -0.2829 0.036 Uiso 1 1 calc R . .
H22B H 0.3487 0.7369 -0.2896 0.036 Uiso 1 1 calc R . .
H22C H 0.4872 0.7823 -0.2368 0.036 Uiso 1 1 calc R . .
C23 C 0.9011(8) 0.9417(3) -0.4078(4) 0.0222(14) Uani 1 1 d . . .
H23A H 0.9998 0.9039 -0.4111 0.033 Uiso 1 1 calc R . .
H23B H 0.9209 0.9745 -0.3651 0.033 Uiso 1 1 calc R . .
H23C H 0.8963 0.9752 -0.4505 0.033 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C16 2.133(5) . ?
Te1 Se1 2.7007(11) . ?
Te1 Br1 2.8537(11) . ?
Se1 C1 1.882(6) . ?
N1 C1 1.343(7) . ?
N1 C2 1.386(8) . ?
N1 C8 1.473(7) . ?
N2 C1 1.354(7) . ?
N2 C7 1.381(8) . ?
N2 C12 1.462(7) . ?
C2 C7 1.381(8) . ?
C2 C3 1.407(8) . ?
C3 C4 1.390(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.388(9) . ?
C6 H6A 0.9500 . ?
C8 C9 1.509(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.532(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.549(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.518(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.528(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.392(8) . ?
C16 C21 1.405(8) . ?
C17 C18 1.400(8) . ?
C17 C23 1.528(8) . ?
C18 C19 1.379(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.379(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.389(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.510(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C16 Te1 Se1 91.76(15) . . ?
C16 Te1 Br1 86.31(15) . . ?
Se1 Te1 Br1 176.87(2) . . ?
C1 Se1 Te1 101.77(17) . . ?
C1 N1 C2 109.1(5) . . ?
C1 N1 C8 126.5(5) . . ?
C2 N1 C8 124.4(5) . . ?
C1 N2 C7 109.2(5) . . ?
C1 N2 C12 125.3(5) . . ?
C7 N2 C12 125.5(5) . . ?
N1 C1 N2 108.1(5) . . ?
N1 C1 Se1 127.4(4) . . ?
N2 C1 Se1 124.3(4) . . ?
C7 C2 N1 107.0(5) . . ?
C7 C2 C3 122.4(6) . . ?
N1 C2 C3 130.5(5) . . ?
C4 C3 C2 115.7(6) . . ?
C4 C3 H3A 122.1 . . ?
C2 C3 H3A 122.1 . . ?
C3 C4 C5 122.1(6) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
C6 C5 C4 121.2(6) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C7 C6 C5 117.1(5) . . ?
C7 C6 H6A 121.5 . . ?
C5 C6 H6A 121.5 . . ?
N2 C7 C2 106.6(5) . . ?
N2 C7 C6 131.8(5) . . ?
C2 C7 C6 121.5(6) . . ?
N1 C8 C9 113.7(4) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 111.5(5) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 112.5(6) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 112.0(5) . . ?
N2 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 112.2(5) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 112.9(5) . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 121.3(5) . . ?
C17 C16 Te1 119.5(4) . . ?
C21 C16 Te1 119.2(4) . . ?
C16 C17 C18 118.5(6) . . ?
C16 C17 C23 123.5(5) . . ?
C18 C17 C23 117.8(5) . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 121.2(5) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C16 118.6(6) . . ?
C20 C21 C22 118.6(6) . . ?
C16 C21 C22 122.8(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 Te1 Se1 C1 86.8(2) . . . . ?
Br1 Te1 Se1 C1 138.7(4) . . . . ?
C2 N1 C1 N2 0.4(6) . . . . ?
C8 N1 C1 N2 -177.0(5) . . . . ?
C2 N1 C1 Se1 174.5(4) . . . . ?
C8 N1 C1 Se1 -3.0(8) . . . . ?
C7 N2 C1 N1 -0.3(6) . . . . ?
C12 N2 C1 N1 179.9(5) . . . . ?
C7 N2 C1 Se1 -174.6(4) . . . . ?
C12 N2 C1 Se1 5.7(8) . . . . ?
Te1 Se1 C1 N1 67.6(5) . . . . ?
Te1 Se1 C1 N2 -119.3(4) . . . . ?
C1 N1 C2 C7 -0.4(6) . . . . ?
C8 N1 C2 C7 177.2(5) . . . . ?
C1 N1 C2 C3 -177.4(6) . . . . ?
C8 N1 C2 C3 0.1(9) . . . . ?
C7 C2 C3 C4 -0.5(8) . . . . ?
N1 C2 C3 C4 176.2(6) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C1 N2 C7 C2 0.1(6) . . . . ?
C12 N2 C7 C2 179.9(5) . . . . ?
C1 N2 C7 C6 176.4(6) . . . . ?
C12 N2 C7 C6 -3.9(9) . . . . ?
N1 C2 C7 N2 0.2(6) . . . . ?
C3 C2 C7 N2 177.5(5) . . . . ?
N1 C2 C7 C6 -176.6(5) . . . . ?
C3 C2 C7 C6 0.8(8) . . . . ?
C5 C6 C7 N2 -176.5(5) . . . . ?
C5 C6 C7 C2 -0.7(8) . . . . ?
C1 N1 C8 C9 -109.4(6) . . . . ?
C2 N1 C8 C9 73.6(7) . . . . ?
N1 C8 C9 C10 175.4(6) . . . . ?
C8 C9 C10 C11 -68.2(9) . . . . ?
C1 N2 C12 C13 87.3(7) . . . . ?
C7 N2 C12 C13 -92.4(7) . . . . ?
N2 C12 C13 C14 -175.0(5) . . . . ?
C12 C13 C14 C15 65.5(7) . . . . ?
Se1 Te1 C16 C17 76.4(5) . . . . ?
Br1 Te1 C16 C17 -101.1(5) . . . . ?
Se1 Te1 C16 C21 -105.4(4) . . . . ?
Br1 Te1 C16 C21 77.1(4) . . . . ?
C21 C16 C17 C18 -1.7(9) . . . . ?
Te1 C16 C17 C18 176.4(4) . . . . ?
C21 C16 C17 C23 175.1(5) . . . . ?
Te1 C16 C17 C23 -6.7(8) . . . . ?
C16 C17 C18 C19 1.4(9) . . . . ?
C23 C17 C18 C19 -175.6(6) . . . . ?
C17 C18 C19 C20 -0.5(9) . . . . ?
C18 C19 C20 C21 -0.2(10) . . . . ?
C19 C20 C21 C16 -0.1(9) . . . . ?
C19 C20 C21 C22 179.4(6) . . . . ?
C17 C16 C21 C20 1.1(9) . . . . ?
Te1 C16 C21 C20 -177.1(4) . . . . ?
C17 C16 C21 C22 -178.4(6) . . . . ?
Te1 C16 C21 C22 3.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.619
_refine_diff_density_min         -4.073
_refine_diff_density_rms         0.232
####################################################################### 
# 
# 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_18
_database_code_depnum_ccdc_archive 'CCDC 1452997'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'C23 H31 Cl N2 Se Te'
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H31 Cl N2 Se Te'
_chemical_formula_sum            'C23 H31 Cl N2 Se Te'
_chemical_formula_weight         577.51

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'
Cl Cl 0.1484 0.1585 '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'
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   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.4430(19)
_cell_length_b                   16.986(5)
_cell_length_c                   18.627(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.382(6)
_cell_angle_gamma                90.00
_cell_volume                     2354.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4811
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      25.30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    2.934
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18113
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4266
_reflns_number_gt                3507
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b24'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b24'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_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)+(0.0251P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4266
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Te1 Te 0.88789(3) -0.193158(12) 0.223352(12) 0.01555(8) Uani 1 1 d . . .
Se1 Se 0.86788(4) -0.052821(19) 0.293670(18) 0.01760(10) Uani 1 1 d . . .
Cl1 Cl 0.90860(12) -0.32519(5) 0.14523(5) 0.0225(2) Uani 1 1 d . . .
N1 N 0.5256(3) -0.03282(15) 0.36127(15) 0.0150(6) Uani 1 1 d . . .
C1 C 0.6852(4) -0.07119(18) 0.36097(18) 0.0148(7) Uani 1 1 d . . .
N2 N 0.6943(3) -0.11878(15) 0.41863(15) 0.0147(6) Uani 1 1 d . . .
C2 C 0.5348(4) -0.11146(18) 0.45736(18) 0.0157(8) Uani 1 1 d . . .
C3 C 0.4823(4) -0.14531(19) 0.52200(19) 0.0189(8) Uani 1 1 d . . .
H3A H 0.5554 -0.1822 0.5470 0.023 Uiso 1 1 calc R . .
C4 C 0.3158(4) -0.12163(19) 0.54758(19) 0.0204(8) Uani 1 1 d . . .
H4A H 0.2729 -0.1438 0.5910 0.024 Uiso 1 1 calc R . .
C5 C 0.2105(5) -0.0668(2) 0.51173(19) 0.0210(8) Uani 1 1 d . . .
H5A H 0.0983 -0.0520 0.5317 0.025 Uiso 1 1 calc R . .
C6 C 0.2639(4) -0.0326(2) 0.44732(19) 0.0192(8) Uani 1 1 d . . .
H6A H 0.1917 0.0050 0.4227 0.023 Uiso 1 1 calc R . .
C7 C 0.4305(4) -0.05698(18) 0.42118(18) 0.0155(8) Uani 1 1 d . . .
C8 C 0.4644(4) 0.02475(19) 0.30836(18) 0.0180(8) Uani 1 1 d . . .
H8A H 0.5692 0.0545 0.2904 0.022 Uiso 1 1 calc R . .
H8B H 0.3826 0.0626 0.3319 0.022 Uiso 1 1 calc R . .
C9 C 0.3678(4) -0.0130(2) 0.24561(19) 0.0207(8) Uani 1 1 d . . .
H9A H 0.2603 -0.0411 0.2633 0.025 Uiso 1 1 calc R . .
H9B H 0.4479 -0.0523 0.2231 0.025 Uiso 1 1 calc R . .
C10 C 0.3099(5) 0.0475(2) 0.1891(2) 0.0270(9) Uani 1 1 d . . .
H10A H 0.2367 0.0207 0.1519 0.032 Uiso 1 1 calc R . .
H10B H 0.2333 0.0877 0.2122 0.032 Uiso 1 1 calc R . .
C11 C 0.4672(5) 0.0881(2) 0.15336(19) 0.0270(9) Uani 1 1 d . . .
H11A H 0.4224 0.1236 0.1158 0.040 Uiso 1 1 calc R . .
H11B H 0.5461 0.0485 0.1319 0.040 Uiso 1 1 calc R . .
H11C H 0.5346 0.1184 0.1893 0.040 Uiso 1 1 calc R . .
C12 C 0.8478(4) -0.16679(19) 0.44138(19) 0.0196(8) Uani 1 1 d . . .
H12A H 0.8705 -0.1578 0.4932 0.023 Uiso 1 1 calc R . .
H12B H 0.9557 -0.1494 0.4150 0.023 Uiso 1 1 calc R . .
C13 C 0.8205(5) -0.25389(19) 0.42881(19) 0.0239(9) Uani 1 1 d . . .
H13A H 0.7856 -0.2629 0.3781 0.029 Uiso 1 1 calc R . .
H13B H 0.7216 -0.2731 0.4595 0.029 Uiso 1 1 calc R . .
C14 C 0.9920(6) -0.3000(2) 0.4459(2) 0.0412(12) Uani 1 1 d . . .
H14A H 1.0333 -0.2864 0.4950 0.049 Uiso 1 1 calc R . .
H14B H 0.9646 -0.3570 0.4451 0.049 Uiso 1 1 calc R . .
C15 C 1.1432(6) -0.2831(3) 0.3930(3) 0.0630(16) Uani 1 1 d . . .
H15A H 1.2491 -0.3144 0.4060 0.095 Uiso 1 1 calc R . .
H15B H 1.1737 -0.2270 0.3947 0.095 Uiso 1 1 calc R . .
H15C H 1.1037 -0.2970 0.3444 0.095 Uiso 1 1 calc R . .
C16 C 0.6828(4) -0.15766(17) 0.15009(18) 0.0144(7) Uani 1 1 d . . .
C17 C 0.5122(4) -0.19246(18) 0.15482(19) 0.0165(8) Uani 1 1 d . . .
C18 C 0.3829(4) -0.17189(19) 0.10439(19) 0.0190(8) Uani 1 1 d . . .
H18A H 0.2659 -0.1939 0.1078 0.023 Uiso 1 1 calc R . .
C19 C 0.4197(5) -0.12041(18) 0.04947(19) 0.0202(8) Uani 1 1 d . . .
H19A H 0.3302 -0.1083 0.0146 0.024 Uiso 1 1 calc R . .
C20 C 0.5882(5) -0.08641(19) 0.04539(19) 0.0209(8) Uani 1 1 d . . .
H20A H 0.6133 -0.0508 0.0075 0.025 Uiso 1 1 calc R . .
C21 C 0.7212(4) -0.10329(18) 0.09557(18) 0.0162(8) Uani 1 1 d . . .
C22 C 0.4638(4) -0.24955(19) 0.21363(19) 0.0224(8) Uani 1 1 d . . .
H22A H 0.3404 -0.2682 0.2062 0.034 Uiso 1 1 calc R . .
H22B H 0.4730 -0.2231 0.2603 0.034 Uiso 1 1 calc R . .
H22C H 0.5464 -0.2945 0.2126 0.034 Uiso 1 1 calc R . .
C23 C 0.8974(4) -0.06017(19) 0.09150(19) 0.0216(8) Uani 1 1 d . . .
H23A H 0.9963 -0.0982 0.0921 0.032 Uiso 1 1 calc R . .
H23B H 0.9091 -0.0247 0.1327 0.032 Uiso 1 1 calc R . .
H23C H 0.9015 -0.0295 0.0470 0.032 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C16 2.128(3) . ?
Te1 Cl1 2.6785(10) . ?
Te1 Se1 2.7245(7) . ?
Se1 C1 1.882(3) . ?
N1 C1 1.355(4) . ?
N1 C7 1.388(4) . ?
N1 C8 1.459(4) . ?
C1 N2 1.346(4) . ?
N2 C2 1.399(4) . ?
N2 C12 1.464(4) . ?
C2 C7 1.381(5) . ?
C2 C3 1.393(4) . ?
C3 C4 1.390(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.398(4) . ?
C6 H6A 0.9500 . ?
C8 C9 1.511(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.530(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.516(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.511(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.530(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.528(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.403(4) . ?
C16 C17 1.404(4) . ?
C17 C18 1.385(5) . ?
C17 C22 1.509(4) . ?
C18 C19 1.375(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.383(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20A 0.9500 . ?
C21 C23 1.505(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C16 Te1 Cl1 86.13(8) . . ?
C16 Te1 Se1 91.09(8) . . ?
Cl1 Te1 Se1 175.81(2) . . ?
C1 Se1 Te1 102.55(10) . . ?
C1 N1 C7 108.2(3) . . ?
C1 N1 C8 126.1(3) . . ?
C7 N1 C8 125.6(3) . . ?
N2 C1 N1 109.0(3) . . ?
N2 C1 Se1 126.8(2) . . ?
N1 C1 Se1 124.1(2) . . ?
C1 N2 C2 108.7(3) . . ?
C1 N2 C12 126.9(3) . . ?
C2 N2 C12 124.3(3) . . ?
C7 C2 C3 122.6(3) . . ?
C7 C2 N2 106.5(3) . . ?
C3 C2 N2 130.8(3) . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 H3A 122.2 . . ?
C2 C3 H3A 122.2 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C7 115.8(3) . . ?
C5 C6 H6A 122.1 . . ?
C7 C6 H6A 122.1 . . ?
C2 C7 N1 107.6(3) . . ?
C2 C7 C6 121.8(3) . . ?
N1 C7 C6 130.6(3) . . ?
N1 C8 C9 112.5(3) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 112.2(3) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 113.1(3) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 113.4(3) . . ?
N2 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 111.0(3) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 112.7(3) . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.7(3) . . ?
C21 C16 Te1 120.1(2) . . ?
C17 C16 Te1 119.1(2) . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 C22 119.1(3) . . ?
C16 C17 C22 122.5(3) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18A 119.2 . . ?
C17 C18 H18A 119.2 . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C20 C21 C16 118.4(3) . . ?
C20 C21 C23 118.9(3) . . ?
C16 C21 C23 122.6(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 Te1 Se1 C1 87.16(14) . . . . ?
Cl1 Te1 Se1 C1 135.6(3) . . . . ?
C7 N1 C1 N2 0.0(4) . . . . ?
C8 N1 C1 N2 179.3(3) . . . . ?
C7 N1 C1 Se1 -175.6(2) . . . . ?
C8 N1 C1 Se1 3.8(5) . . . . ?
Te1 Se1 C1 N2 69.5(3) . . . . ?
Te1 Se1 C1 N1 -115.8(3) . . . . ?
N1 C1 N2 C2 0.4(4) . . . . ?
Se1 C1 N2 C2 175.8(2) . . . . ?
N1 C1 N2 C12 -175.7(3) . . . . ?
Se1 C1 N2 C12 -0.3(5) . . . . ?
C1 N2 C2 C7 -0.7(4) . . . . ?
C12 N2 C2 C7 175.6(3) . . . . ?
C1 N2 C2 C3 -176.8(3) . . . . ?
C12 N2 C2 C3 -0.6(5) . . . . ?
C7 C2 C3 C4 0.9(5) . . . . ?
N2 C2 C3 C4 176.6(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C3 C2 C7 N1 177.2(3) . . . . ?
N2 C2 C7 N1 0.7(3) . . . . ?
C3 C2 C7 C6 -0.3(5) . . . . ?
N2 C2 C7 C6 -176.9(3) . . . . ?
C1 N1 C7 C2 -0.4(4) . . . . ?
C8 N1 C7 C2 -179.7(3) . . . . ?
C1 N1 C7 C6 176.8(4) . . . . ?
C8 N1 C7 C6 -2.5(5) . . . . ?
C5 C6 C7 C2 -0.2(5) . . . . ?
C5 C6 C7 N1 -177.0(3) . . . . ?
C1 N1 C8 C9 88.4(4) . . . . ?
C7 N1 C8 C9 -92.4(4) . . . . ?
N1 C8 C9 C10 -178.0(2) . . . . ?
C8 C9 C10 C11 64.5(4) . . . . ?
C1 N2 C12 C13 -107.4(4) . . . . ?
C2 N2 C12 C13 77.0(4) . . . . ?
N2 C12 C13 C14 173.9(3) . . . . ?
C12 C13 C14 C15 -68.1(4) . . . . ?
Cl1 Te1 C16 C21 -102.0(2) . . . . ?
Se1 Te1 C16 C21 74.9(2) . . . . ?
Cl1 Te1 C16 C17 74.7(2) . . . . ?
Se1 Te1 C16 C17 -108.4(2) . . . . ?
C21 C16 C17 C18 0.1(5) . . . . ?
Te1 C16 C17 C18 -176.6(2) . . . . ?
C21 C16 C17 C22 -178.4(3) . . . . ?
Te1 C16 C17 C22 5.0(4) . . . . ?
C16 C17 C18 C19 1.8(5) . . . . ?
C22 C17 C18 C19 -179.7(3) . . . . ?
C17 C18 C19 C20 -1.9(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C19 C20 C21 C16 1.6(5) . . . . ?
C19 C20 C21 C23 -175.7(3) . . . . ?
C17 C16 C21 C20 -1.7(5) . . . . ?
Te1 C16 C21 C20 174.9(2) . . . . ?
C17 C16 C21 C23 175.5(3) . . . . ?
Te1 C16 C21 C23 -7.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.882
_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_23
_database_code_depnum_ccdc_archive 'CCDC 1452999'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C23 H31 B F4 N2 Se Te'
_chemical_formula_moiety         'C23 H31 B F4 N2 Se Te'
_chemical_formula_weight         628.87
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.8058(15)
_cell_length_b                   16.228(3)
_cell_length_c                   19.817(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.629(3)
_cell_angle_gamma                90.0000
_cell_volume                     2505.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7783
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      29.40
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240.00
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.851

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            33413
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_full        29.40
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6820
_reflns_number_gt                4312
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.2031
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6820
_refine_ls_number_parameters     289
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1114P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.580
_refine_diff_density_min         -1.940
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.40215(5) 0.17453(3) 0.215842(18) 0.02611(15) Uani 1.0 4 d . . .
Se1 Se 0.38783(7) 0.03606(4) 0.27534(3) 0.02342(17) Uani 1.0 4 d . . .
F1 F 0.5189(5) -0.0712(3) 0.41861(17) 0.0306(8) Uani 1.0 4 d . . .
F2 F 0.3446(5) -0.1389(3) 0.34132(18) 0.0348(9) Uani 1.0 4 d . . .
F10 F 0.4961(5) -0.2098(3) 0.42339(17) 0.0346(9) Uani 1.0 4 d . . .
F31 F 0.6375(5) -0.1506(3) 0.33998(18) 0.0380(9) Uani 1.0 4 d . . .
N2 N 0.0826(6) 0.0291(3) 0.3488(2) 0.0164(9) Uani 1.0 4 d . . .
N32 N 0.2722(6) 0.1121(3) 0.3970(3) 0.0186(10) Uani 1.0 4 d . . .
C2 C 0.2401(7) 0.0614(4) 0.3444(3) 0.0180(10) Uani 1.0 4 d . . .
C3 C 0.0102(7) 0.0612(4) 0.4057(3) 0.0195(11) Uani 1.0 4 d . . .
C4 C -0.1281(7) 0.0182(4) 0.2519(3) 0.0229(12) Uani 1.0 4 d . . .
C5 C -0.1455(7) 0.0446(4) 0.4329(3) 0.0207(11) Uani 1.0 4 d . . .
C6 C 0.4326(7) 0.1563(4) 0.4144(3) 0.0254(13) Uani 1.0 4 d . . .
C7 C 0.1041(8) 0.1548(4) 0.4967(3) 0.0262(13) Uani 1.0 4 d . . .
C8 C -0.2236(8) -0.0397(4) 0.2001(3) 0.0271(13) Uani 1.0 4 d . . .
C9 C -0.1044(9) -0.0785(5) 0.1523(3) 0.0360(16) Uani 1.0 4 d . . .
C12 C 0.1887(7) 0.1562(4) 0.1453(3) 0.0205(11) Uani 1.0 4 d . . .
C13 C 0.0311(8) 0.1890(4) 0.1591(3) 0.0247(12) Uani 1.0 4 d . . .
C14 C -0.1096(8) 0.1751(4) 0.1130(4) 0.0299(15) Uani 1.0 4 d . . .
C15 C -0.0891(9) 0.1306(4) 0.0551(4) 0.0355(16) Uani 1.0 4 d . . .
C17 C 0.0674(9) 0.1002(4) 0.0415(3) 0.0343(16) Uani 1.0 4 d . . .
C18 C 0.2107(8) 0.1112(4) 0.0859(3) 0.0277(13) Uani 1.0 4 d . . .
C19 C 0.3851(9) 0.0773(6) 0.0688(4) 0.0448(19) Uani 1.0 4 d . . .
C20 C 0.0007(9) 0.2388(4) 0.2220(4) 0.0345(15) Uani 1.0 4 d . . .
C21 C -0.0064(7) -0.0293(4) 0.3017(3) 0.0194(11) Uani 1.0 4 d . . .
C22 C 0.1324(7) 0.1146(4) 0.4360(3) 0.0193(11) Uani 1.0 4 d . . .
C23 C -0.0517(8) 0.1383(4) 0.5249(3) 0.0274(13) Uani 1.0 4 d . . .
C24 C -0.1750(7) 0.0839(4) 0.4930(3) 0.0262(13) Uani 1.0 4 d . . .
C25 C 0.4194(9) 0.2483(5) 0.4046(4) 0.0385(17) Uani 1.0 4 d . . .
C26 C 0.5857(13) 0.2940(7) 0.4191(5) 0.071(4) Uani 1.0 4 d . . .
C28 C 0.7103(14) 0.2798(10) 0.3737(6) 0.101(5) Uani 1.0 4 d . . .
B30 B 0.5009(7) -0.1424(4) 0.3802(3) 0.0176(12) Uani 1.0 4 d . . .
H4A H -0.0614 0.0592 0.2274 0.0274 Uiso 1.0 4 calc R . .
H4B H -0.2132 0.0485 0.2774 0.0274 Uiso 1.0 4 calc R . .
H5 H -0.2274 0.0082 0.4115 0.0249 Uiso 1.0 4 calc R . .
H6A H 0.5229 0.1347 0.3862 0.0305 Uiso 1.0 4 calc R . .
H6B H 0.4689 0.1448 0.4622 0.0305 Uiso 1.0 4 calc R . .
H7 H 0.1864 0.1913 0.5177 0.0314 Uiso 1.0 4 calc R . .
H8A H -0.2816 -0.0837 0.2247 0.0325 Uiso 1.0 4 calc R . .
H8B H -0.3131 -0.0080 0.1737 0.0325 Uiso 1.0 4 calc R . .
H9A H -0.0152 -0.1098 0.1782 0.0432 Uiso 1.0 4 calc R . .
H9B H -0.0507 -0.0353 0.1263 0.0432 Uiso 1.0 4 calc R . .
H9C H -0.1697 -0.1156 0.1213 0.0432 Uiso 1.0 4 calc R . .
H14 H -0.2192 0.1965 0.1218 0.0359 Uiso 1.0 4 calc R . .
H15 H -0.1852 0.1210 0.0242 0.0426 Uiso 1.0 4 calc R . .
H17 H 0.0790 0.0708 0.0006 0.0412 Uiso 1.0 4 calc R . .
H19A H 0.3697 0.0383 0.0312 0.0538 Uiso 1.0 4 calc R . .
H19B H 0.4388 0.0491 0.1084 0.0538 Uiso 1.0 4 calc R . .
H19C H 0.4588 0.1229 0.0559 0.0538 Uiso 1.0 4 calc R . .
H20A H 0.0751 0.2875 0.2237 0.0414 Uiso 1.0 4 calc R . .
H20B H 0.0269 0.2049 0.2622 0.0414 Uiso 1.0 4 calc R . .
H20C H -0.1197 0.2563 0.2208 0.0414 Uiso 1.0 4 calc R . .
H21A H -0.0725 -0.0694 0.3272 0.0233 Uiso 1.0 4 calc R . .
H21B H 0.0787 -0.0600 0.2766 0.0233 Uiso 1.0 4 calc R . .
H23 H -0.0760 0.1640 0.5663 0.0328 Uiso 1.0 4 calc R . .
H24 H -0.2800 0.0745 0.5134 0.0315 Uiso 1.0 4 calc R . .
H25A H 0.3331 0.2701 0.4344 0.0462 Uiso 1.0 4 calc R . .
H25B H 0.3775 0.2595 0.3573 0.0462 Uiso 1.0 4 calc R . .
H26A H 0.5608 0.3538 0.4197 0.0851 Uiso 1.0 4 calc R . .
H26B H 0.6329 0.2786 0.4649 0.0851 Uiso 1.0 4 calc R . .
H28A H 0.6653 0.2947 0.3281 0.1214 Uiso 1.0 4 calc R . .
H28B H 0.7418 0.2213 0.3748 0.1214 Uiso 1.0 4 calc R . .
H28C H 0.8119 0.3132 0.3862 0.1214 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 Se1 2.5434(9) yes . .
Te1 C12 2.127(6) yes . .
Se1 C2 1.890(6) yes . .
F1 B30 1.388(7) yes . .
F2 B30 1.402(7) yes . .
F10 B30 1.391(7) yes . .
F31 B30 1.377(7) yes . .
N2 C2 1.344(7) yes . .
N2 C3 1.392(7) yes . .
N2 C21 1.474(7) yes . .
N32 C2 1.338(7) yes . .
N32 C6 1.465(7) yes . .
N32 C22 1.378(7) yes . .
C3 C5 1.388(8) yes . .
C3 C22 1.397(8) yes . .
C4 C8 1.548(8) yes . .
C4 C21 1.534(8) yes . .
C5 C24 1.382(8) yes . .
C6 C25 1.509(10) yes . .
C7 C22 1.398(8) yes . .
C7 C23 1.395(9) yes . .
C8 C9 1.508(9) yes . .
C12 C13 1.383(8) yes . .
C12 C18 1.406(8) yes . .
C13 C14 1.401(9) yes . .
C13 C20 1.518(9) yes . .
C14 C15 1.374(10) yes . .
C15 C17 1.360(10) yes . .
C17 C18 1.390(9) yes . .
C18 C19 1.525(10) yes . .
C23 C24 1.424(9) yes . .
C25 C26 1.507(13) yes . .
C26 C28 1.385(15) yes . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C5 H5 0.950 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C7 H7 0.950 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Se1 Te1 C12 97.23(16) yes . . .
Te1 Se1 C2 100.98(17) yes . . .
C2 N2 C3 109.1(5) yes . . .
C2 N2 C21 127.3(5) yes . . .
C3 N2 C21 123.6(5) yes . . .
C2 N32 C6 126.9(5) yes . . .
C2 N32 C22 109.8(5) yes . . .
C6 N32 C22 123.3(5) yes . . .
Se1 C2 N2 124.4(4) yes . . .
Se1 C2 N32 127.2(4) yes . . .
N2 C2 N32 108.4(5) yes . . .
N2 C3 C5 130.8(5) yes . . .
N2 C3 C22 106.2(5) yes . . .
C5 C3 C22 123.0(5) yes . . .
C8 C4 C21 112.0(5) yes . . .
C3 C5 C24 116.3(5) yes . . .
N32 C6 C25 113.8(5) yes . . .
C22 C7 C23 116.4(6) yes . . .
C4 C8 C9 112.3(5) yes . . .
Te1 C12 C13 119.1(4) yes . . .
Te1 C12 C18 119.4(4) yes . . .
C13 C12 C18 121.5(5) yes . . .
C12 C13 C14 118.7(6) yes . . .
C12 C13 C20 123.7(6) yes . . .
C14 C13 C20 117.6(6) yes . . .
C13 C14 C15 120.1(6) yes . . .
C14 C15 C17 120.6(6) yes . . .
C15 C17 C18 121.7(6) yes . . .
C12 C18 C17 117.4(6) yes . . .
C12 C18 C19 122.1(6) yes . . .
C17 C18 C19 120.5(6) yes . . .
N2 C21 C4 109.4(5) yes . . .
N32 C22 C3 106.4(5) yes . . .
N32 C22 C7 132.2(5) yes . . .
C3 C22 C7 121.3(5) yes . . .
C7 C23 C24 121.5(6) yes . . .
C5 C24 C23 121.6(6) yes . . .
C6 C25 C26 114.3(7) yes . . .
C25 C26 C28 115.1(9) yes . . .
F1 B30 F2 108.7(5) yes . . .
F1 B30 F10 108.8(5) yes . . .
F1 B30 F31 110.0(5) yes . . .
F2 B30 F10 108.3(5) yes . . .
F2 B30 F31 111.4(5) yes . . .
F10 B30 F31 109.4(5) yes . . .
C8 C4 H4A 109.221 no . . .
C8 C4 H4B 109.224 no . . .
C21 C4 H4A 109.216 no . . .
C21 C4 H4B 109.229 no . . .
H4A C4 H4B 107.906 no . . .
C3 C5 H5 121.854 no . . .
C24 C5 H5 121.839 no . . .
N32 C6 H6A 108.795 no . . .
N32 C6 H6B 108.797 no . . .
C25 C6 H6A 108.793 no . . .
C25 C6 H6B 108.802 no . . .
H6A C6 H6B 107.674 no . . .
C22 C7 H7 121.826 no . . .
C23 C7 H7 121.821 no . . .
C4 C8 H8A 109.145 no . . .
C4 C8 H8B 109.152 no . . .
C9 C8 H8A 109.142 no . . .
C9 C8 H8B 109.133 no . . .
H8A C8 H8B 107.862 no . . .
C8 C9 H9A 109.470 no . . .
C8 C9 H9B 109.477 no . . .
C8 C9 H9C 109.474 no . . .
H9A C9 H9B 109.470 no . . .
H9A C9 H9C 109.466 no . . .
H9B C9 H9C 109.470 no . . .
C13 C14 H14 119.974 no . . .
C15 C14 H14 119.971 no . . .
C14 C15 H15 119.678 no . . .
C17 C15 H15 119.677 no . . .
C15 C17 H17 119.163 no . . .
C18 C17 H17 119.175 no . . .
C18 C19 H19A 109.470 no . . .
C18 C19 H19B 109.471 no . . .
C18 C19 H19C 109.461 no . . .
H19A C19 H19B 109.478 no . . .
H19A C19 H19C 109.480 no . . .
H19B C19 H19C 109.466 no . . .
C13 C20 H20A 109.471 no . . .
C13 C20 H20B 109.474 no . . .
C13 C20 H20C 109.469 no . . .
H20A C20 H20B 109.470 no . . .
H20A C20 H20C 109.468 no . . .
H20B C20 H20C 109.474 no . . .
N2 C21 H21A 109.777 no . . .
N2 C21 H21B 109.784 no . . .
C4 C21 H21A 109.787 no . . .
C4 C21 H21B 109.787 no . . .
H21A C21 H21B 108.241 no . . .
C7 C23 H23 119.242 no . . .
C24 C23 H23 119.235 no . . .
C5 C24 H24 119.191 no . . .
C23 C24 H24 119.210 no . . .
C6 C25 H25A 108.673 no . . .
C6 C25 H25B 108.675 no . . .
C26 C25 H25A 108.684 no . . .
C26 C25 H25B 108.686 no . . .
H25A C25 H25B 107.611 no . . .
C25 C26 H26A 108.486 no . . .
C25 C26 H26B 108.492 no . . .
C28 C26 H26A 108.497 no . . .
C28 C26 H26B 108.484 no . . .
H26A C26 H26B 107.492 no . . .
C26 C28 H28A 109.469 no . . .
C26 C28 H28B 109.480 no . . .
C26 C28 H28C 109.478 no . . .
H28A C28 H28B 109.470 no . . .
H28A C28 H28C 109.456 no . . .
H28B C28 H28C 109.474 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Se1 Te1 C12 C13 98.0(4) no . . . .
Se1 Te1 C12 C18 -81.9(4) no . . . .
C12 Te1 Se1 C2 -89.65(15) no . . . .
Te1 Se1 C2 N2 114.3(4) no . . . .
Te1 Se1 C2 N32 -66.7(4) no . . . .
C2 N2 C3 C5 -177.2(5) no . . . .
C2 N2 C3 C22 -0.2(6) no . . . .
C3 N2 C2 Se1 180.0(4) no . . . .
C3 N2 C2 N32 0.9(6) no . . . .
C2 N2 C21 C4 -97.1(6) no . . . .
C21 N2 C2 Se1 -1.4(8) no . . . .
C21 N2 C2 N32 179.5(4) no . . . .
C3 N2 C21 C4 81.4(6) no . . . .
C21 N2 C3 C5 4.1(8) no . . . .
C21 N2 C3 C22 -178.9(4) no . . . .
C2 N32 C6 C25 110.7(6) no . . . .
C6 N32 C2 Se1 -3.2(8) no . . . .
C6 N32 C2 N2 175.9(5) no . . . .
C2 N32 C22 C3 1.0(6) no . . . .
C2 N32 C22 C7 177.0(5) no . . . .
C22 N32 C2 Se1 179.7(4) no . . . .
C22 N32 C2 N2 -1.2(6) no . . . .
C6 N32 C22 C3 -176.2(5) no . . . .
C6 N32 C22 C7 -0.2(9) no . . . .
C22 N32 C6 C25 -72.6(6) no . . . .
N2 C3 C5 C24 176.2(5) no . . . .
N2 C3 C22 N32 -0.5(6) no . . . .
N2 C3 C22 C7 -177.0(4) no . . . .
C5 C3 C22 N32 176.8(5) no . . . .
C5 C3 C22 C7 0.3(8) no . . . .
C22 C3 C5 C24 -0.3(8) no . . . .
C8 C4 C21 N2 179.1(4) no . . . .
C21 C4 C8 C9 -67.4(6) no . . . .
C3 C5 C24 C23 -0.1(8) no . . . .
N32 C6 C25 C26 -177.2(5) no . . . .
C22 C7 C23 C24 -0.4(8) no . . . .
C23 C7 C22 N32 -175.4(5) no . . . .
C23 C7 C22 C3 0.1(8) no . . . .
Te1 C12 C13 C14 -178.7(4) no . . . .
Te1 C12 C13 C20 0.7(8) no . . . .
Te1 C12 C18 C17 179.5(4) no . . . .
Te1 C12 C18 C19 -2.3(8) no . . . .
C13 C12 C18 C17 -0.4(9) no . . . .
C13 C12 C18 C19 177.8(5) no . . . .
C18 C12 C13 C14 1.3(9) no . . . .
C18 C12 C13 C20 -179.3(5) no . . . .
C12 C13 C14 C15 -0.8(9) no . . . .
C20 C13 C14 C15 179.8(5) no . . . .
C13 C14 C15 C17 -0.6(9) no . . . .
C14 C15 C17 C18 1.5(10) no . . . .
C15 C17 C18 C12 -1.0(10) no . . . .
C15 C17 C18 C19 -179.2(6) no . . . .
C7 C23 C24 C5 0.4(9) no . . . .
C6 C25 C26 C28 68.6(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Te1 C19 3.308(8) no . .
Te1 C20 3.313(7) no . .
Se1 C6 3.376(6) no . .
Se1 C21 3.327(6) no . .
N2 C6 3.600(7) no . .
N2 C7 3.566(8) no . .
N32 C5 3.555(7) no . .
C2 C4 3.383(7) no . .
C2 C5 3.589(8) no . .
C2 C7 3.597(8) no . .
C2 C25 3.517(9) no . .
C3 C4 3.244(8) no . .
C3 C23 2.743(8) no . .
C4 C13 3.590(9) no . .
C5 C7 2.878(8) no . .
C5 C21 3.121(8) no . .
C6 C7 3.126(9) no . .
C6 C28 3.096(14) no . .
C7 C25 3.503(10) no . .
C9 C21 3.114(8) no . .
C12 C15 2.753(9) no . .
C13 C17 2.769(9) no . .
C14 C18 2.790(9) no . .
C22 C24 2.761(8) no . .
C22 C25 3.208(9) no . .
Te1 F10 3.470(4) no . 2_655
Te1 F31 3.054(5) no . 2_655
Se1 F1 3.430(4) no . .
Se1 F2 3.152(4) no . .
F1 Se1 3.430(4) no . .
F1 N32 3.554(6) no . .
F1 C2 3.335(6) no . .
F1 C5 3.221(7) no . 1_655
F1 C6 3.584(7) no . 3_656
F1 C7 3.563(7) no . 3_656
F1 C24 3.304(7) no . 3_556
F2 Se1 3.152(4) no . .
F2 N2 3.417(6) no . .
F2 C2 3.352(7) no . .
F2 C20 3.514(8) no . 2_545
F2 C21 3.319(7) no . .
F10 Te1 3.470(4) no . 2_645
F10 C6 3.343(7) no . 3_656
F10 C7 3.524(7) no . 3_656
F10 C14 3.583(7) no . 2_545
F10 C19 3.577(10) no . 2_645
F10 C25 3.488(8) no . 3_656
F10 C26 3.502(10) no . 3_656
F31 Te1 3.054(5) no . 2_645
F31 C8 3.532(8) no . 1_655
F31 C12 3.421(7) no . 2_645
F31 C21 3.529(7) no . 1_655
N2 F2 3.417(6) no . .
N32 F1 3.554(6) no . .
C2 F1 3.335(6) no . .
C2 F2 3.352(7) no . .
C3 C23 3.525(9) no . 3_556
C3 C24 3.302(8) no . 3_556
C5 F1 3.221(7) no . 1_455
C5 C7 3.530(8) no . 3_556
C5 C23 3.423(9) no . 3_556
C5 C24 3.507(8) no . 3_556
C6 F1 3.584(7) no . 3_656
C6 F10 3.343(7) no . 3_656
C6 C24 3.547(8) no . 1_655
C7 F1 3.563(7) no . 3_656
C7 F10 3.524(7) no . 3_656
C7 C5 3.530(8) no . 3_556
C8 F31 3.532(8) no . 1_455
C12 F31 3.421(7) no . 2_655
C14 F10 3.583(7) no . 2_555
C14 C23 3.538(9) no . 4_554
C19 F10 3.577(10) no . 2_655
C20 F2 3.514(8) no . 2_555
C21 F2 3.319(7) no . .
C21 F31 3.529(7) no . 1_455
C22 C24 3.524(9) no . 3_556
C23 C3 3.525(9) no . 3_556
C23 C5 3.423(9) no . 3_556
C23 C14 3.538(9) no . 4_555
C24 F1 3.304(7) no . 3_556
C24 C3 3.302(8) no . 3_556
C24 C5 3.507(8) no . 3_556
C24 C6 3.547(8) no . 1_455
C24 C22 3.524(9) no . 3_556
C25 F10 3.488(8) no . 3_656
C26 F10 3.502(10) no . 3_656
Te1 H6A 3.5074 no . .
Te1 H19B 2.9722 no . .
Te1 H19C 3.3352 no . .
Te1 H20A 3.1544 no . .
Te1 H20B 3.1640 no . .
Te1 H25B 3.1405 no . .
Te1 H28A 3.5197 no . .
Se1 H4A 3.5943 no . .
Se1 H6A 2.8649 no . .
Se1 H19B 3.3633 no . .
Se1 H21B 2.8742 no . .
N2 H4A 2.6367 no . .
N2 H4B 2.6499 no . .
N2 H5 2.8100 no . .
N2 H20B 3.3423 no . .
N32 H7 2.8336 no . .
N32 H20B 3.5234 no . .
N32 H25A 2.7034 no . .
N32 H25B 2.6646 no . .
C2 H4A 3.1982 no . .
C2 H6A 2.5967 no . .
C2 H6B 3.1537 no . .
C2 H20B 3.2405 no . .
C2 H21A 3.2352 no . .
C2 H21B 2.6573 no . .
C2 H25B 3.3942 no . .
C3 H4A 3.5421 no . .
C3 H4B 2.9977 no . .
C3 H7 3.3005 no . .
C3 H21A 2.6822 no . .
C3 H21B 3.2973 no . .
C3 H24 3.2172 no . .
C4 H5 3.3090 no . .
C4 H9A 2.7182 no . .
C4 H9B 2.7391 no . .
C4 H9C 3.3783 no . .
C4 H20B 3.2629 no . .
C5 H4B 3.0955 no . .
C5 H21A 2.8786 no . .
C5 H23 3.2937 no . .
C6 H7 2.9507 no . .
C6 H26A 3.3582 no . .
C6 H26B 2.6812 no . .
C6 H28A 3.4150 no . .
C6 H28B 2.7914 no . .
C7 H6B 2.9744 no . .
C7 H24 3.3051 no . .
C7 H25A 2.9158 no . .
C8 H21A 2.7557 no . .
C8 H21B 2.7427 no . .
C9 H4A 2.6935 no . .
C9 H4B 3.3733 no . .
C9 H21A 3.4633 no . .
C9 H21B 2.7845 no . .
C12 H4A 3.0563 no . .
C12 H14 3.2552 no . .
C12 H17 3.2512 no . .
C12 H19A 3.3430 no . .
C12 H19B 2.7472 no . .
C12 H19C 2.8893 no . .
C12 H20A 2.8124 no . .
C12 H20B 2.8217 no . .
C12 H20C 3.3355 no . .
C13 H4A 2.6294 no . .
C13 H15 3.2615 no . .
C14 H4A 2.9513 no . .
C14 H9B 3.4528 no . .
C14 H17 3.2271 no . .
C14 H20A 3.1324 no . .
C14 H20B 3.1169 no . .
C14 H20C 2.5147 no . .
C15 H4A 3.5994 no . .
C15 H9B 3.0455 no . .
C17 H9B 2.9506 no . .
C17 H14 3.2300 no . .
C17 H19A 2.5846 no . .
C17 H19B 3.2198 no . .
C17 H19C 3.0723 no . .
C18 H9B 3.2651 no . .
C18 H15 3.2542 no . .
C19 H17 2.6716 no . .
C20 H4A 2.9582 no . .
C20 H14 2.6320 no . .
C21 H5 2.9261 no . .
C21 H8A 2.7028 no . .
C21 H8B 3.3927 no . .
C21 H9A 2.7713 no . .
C21 H9B 3.4722 no . .
C22 H5 3.3067 no . .
C22 H6A 3.2788 no . .
C22 H6B 2.6896 no . .
C22 H23 3.2380 no . .
C22 H25A 2.9710 no . .
C22 H25B 3.4642 no . .
C23 H5 3.3158 no . .
C24 H7 3.3255 no . .
C25 H7 3.1154 no . .
C25 H28A 2.6295 no . .
C25 H28B 2.6566 no . .
C25 H28C 3.2810 no . .
C26 H6A 2.7037 no . .
C26 H6B 2.7428 no . .
C28 H6A 2.7906 no . .
C28 H6B 3.4409 no . .
C28 H25A 3.2536 no . .
C28 H25B 2.6183 no . .
H4A H8A 2.8848 no . .
H4A H8B 2.4316 no . .
H4A H9A 2.9401 no . .
H4A H9B 2.5280 no . .
H4A H9C 3.5993 no . .
H4A H14 3.2454 no . .
H4A H20B 2.5459 no . .
H4A H20C 3.2324 no . .
H4A H21A 2.8807 no . .
H4A H21B 2.3989 no . .
H4B H5 2.7474 no . .
H4B H8A 2.4308 no . .
H4B H8B 2.3376 no . .
H4B H9B 3.5918 no . .
H4B H20B 3.1793 no . .
H4B H21A 2.3891 no . .
H4B H21B 2.8810 no . .
H5 H21A 2.4690 no . .
H5 H24 2.3465 no . .
H6A H25A 2.8488 no . .
H6A H25B 2.3748 no . .
H6A H26B 2.9072 no . .
H6A H28A 3.0764 no . .
H6A H28B 2.2347 no . .
H6B H7 2.6353 no . .
H6B H25A 2.3427 no . .
H6B H25B 2.8487 no . .
H6B H26A 3.5788 no . .
H6B H26B 2.5190 no . .
H6B H28B 3.0901 no . .
H7 H23 2.3603 no . .
H7 H25A 2.4306 no . .
H8A H9A 2.3651 no . .
H8A H9B 2.8488 no . .
H8A H9C 2.3362 no . .
H8A H21A 2.5349 no . .
H8A H21B 2.9576 no . .
H8B H9A 2.8491 no . .
H8B H9B 2.3491 no . .
H8B H9C 2.3518 no . .
H8B H14 3.5638 no . .
H9A H21A 3.0856 no . .
H9A H21B 2.1934 no . .
H9B H15 3.3697 no . .
H9B H17 3.2423 no . .
H9B H21B 3.1099 no . .
H14 H15 2.3191 no . .
H14 H20A 3.3081 no . .
H14 H20B 3.2825 no . .
H14 H20C 2.2797 no . .
H15 H17 2.2934 no . .
H17 H19A 2.3701 no . .
H17 H19B 3.4376 no . .
H17 H19C 3.2077 no . .
H20A H25B 3.4631 no . .
H20B H25B 3.3420 no . .
H23 H24 2.3517 no . .
H25A H26A 2.2705 no . .
H25A H26B 2.3840 no . .
H25A H28A 3.4663 no . .
H25A H28B 3.5604 no . .
H25B H26A 2.3861 no . .
H25B H26B 2.8435 no . .
H25B H28A 2.4234 no . .
H25B H28B 2.9099 no . .
H25B H28C 3.5130 no . .
H26A H28A 2.2513 no . .
H26A H28B 2.7515 no . .
H26A H28C 2.2087 no . .
H26B H28A 2.7520 no . .
H26B H28B 2.2288 no . .
H26B H28C 2.2304 no . .
Se1 H4B 3.1188 no . 1_655
Se1 H8A 3.4311 no . 1_655
Se1 H8B 3.2576 no . 1_655
F1 H5 2.3737 no . 1_655
F1 H6A 3.4023 no . .
F1 H6B 2.6429 no . 3_656
F1 H7 3.2127 no . 3_656
F1 H24 3.3475 no . 1_655
F1 H24 2.3692 no . 3_556
F2 H14 2.9527 no . 2_545
F2 H20C 2.6865 no . 2_545
F2 H21A 3.4395 no . .
F2 H21B 2.6928 no . .
F2 H23 2.8980 no . 3_556
F2 H24 3.1328 no . 3_556
F2 H28A 3.5221 no . 2_645
F10 H6B 2.4992 no . 3_656
F10 H7 2.6888 no . 3_656
F10 H14 2.7459 no . 2_545
F10 H19C 2.7653 no . 2_645
F10 H23 3.3815 no . 3_556
F10 H24 3.0834 no . 3_556
F10 H25A 3.1939 no . 3_656
F10 H26B 2.7277 no . 3_656
F31 H5 3.0948 no . 1_655
F31 H7 3.1296 no . 3_656
F31 H8A 2.6415 no . 1_655
F31 H20A 2.8268 no . 2_645
F31 H21A 2.6458 no . 1_655
N2 H23 3.5585 no . 3_556
N2 H24 3.4808 no . 3_556
N32 H24 3.5082 no . 3_556
C2 H24 3.5748 no . 3_556
C3 H24 3.3794 no . 3_556
C3 H28B 3.3698 no . 1_455
C5 H6A 3.0644 no . 1_455
C5 H6B 3.5019 no . 1_455
C5 H28B 3.1931 no . 1_455
C6 H5 3.5827 no . 1_655
C6 H24 3.1767 no . 1_655
C7 H5 3.3180 no . 3_556
C8 H19B 3.4229 no . 1_455
C8 H20A 3.3566 no . 2_545
C9 H17 3.0509 no . 3_555
C9 H20A 3.2794 no . 2_545
C9 H25A 3.4330 no . 2_545
C9 H25B 3.3819 no . 2_545
C9 H28C 3.0173 no . 2_645
C12 H7 3.5370 no . 4_554
C13 H23 3.0955 no . 4_554
C14 H19C 3.5877 no . 1_455
C14 H23 2.7885 no . 4_554
C14 H26B 3.5314 no . 4_454
C15 H17 3.4519 no . 3_555
C15 H19C 3.5327 no . 1_455
C15 H23 3.3421 no . 4_554
C15 H26B 3.0954 no . 4_454
C15 H28C 3.5067 no . 4_454
C17 H7 3.5470 no . 4_554
C17 H9B 3.4822 no . 3_555
C17 H9C 3.3809 no . 3_555
C17 H17 3.0954 no . 3_555
C18 H7 3.4785 no . 4_554
C19 H8B 3.3422 no . 1_655
C19 H15 3.5931 no . 1_655
C19 H19A 3.4049 no . 3_655
C19 H26A 3.5184 no . 4_554
C20 H9A 3.1512 no . 2_555
C20 H21A 3.3201 no . 2_555
C20 H21B 3.3230 no . 2_555
C20 H23 3.4839 no . 4_554
C20 H28A 3.5759 no . 1_455
C21 H20A 3.0578 no . 2_545
C21 H23 3.4390 no . 3_556
C22 H24 3.4059 no . 3_556
C23 H5 3.4118 no . 3_556
C23 H14 3.5923 no . 4_555
C23 H21A 3.2278 no . 3_556
C23 H26B 3.5048 no . 1_455
C23 H28B 3.5571 no . 1_455
C24 H6A 3.1758 no . 1_455
C24 H6B 2.9770 no . 1_455
C24 H26B 3.5255 no . 1_455
C24 H28B 3.2687 no . 1_455
C25 H9C 2.9687 no . 2_555
C26 H15 2.9946 no . 4_655
C26 H19C 3.2385 no . 4_555
C28 H9A 3.2013 no . 2_655
C28 H15 3.4417 no . 4_655
C28 H20C 3.4066 no . 1_655
B30 H5 3.2703 no . 1_655
B30 H6B 3.1174 no . 3_656
B30 H7 3.1719 no . 3_656
B30 H14 3.4140 no . 2_545
B30 H23 3.5629 no . 3_556
B30 H24 3.0163 no . 3_556
H4B Se1 3.1188 no . 1_455
H4B H6A 3.3787 no . 1_455
H4B H28B 3.4349 no . 1_455
H5 F1 2.3737 no . 1_455
H5 F31 3.0948 no . 1_455
H5 C6 3.5827 no . 1_455
H5 C7 3.3180 no . 3_556
H5 C23 3.4118 no . 3_556
H5 B30 3.2703 no . 1_455
H5 H6A 2.8531 no . 1_455
H5 H6B 3.4418 no . 1_455
H5 H7 3.5357 no . 3_556
H5 H28B 3.5388 no . 1_455
H6A F1 3.4023 no . .
H6A C5 3.0644 no . 1_655
H6A C24 3.1758 no . 1_655
H6A H4B 3.3787 no . 1_655
H6A H5 2.8531 no . 1_655
H6A H24 3.0314 no . 1_655
H6B F1 2.6429 no . 3_656
H6B F10 2.4992 no . 3_656
H6B C5 3.5019 no . 1_655
H6B C24 2.9770 no . 1_655
H6B B30 3.1174 no . 3_656
H6B H5 3.4418 no . 1_655
H6B H24 2.4342 no . 1_655
H7 F1 3.2127 no . 3_656
H7 F10 2.6888 no . 3_656
H7 F31 3.1296 no . 3_656
H7 C12 3.5370 no . 4_555
H7 C17 3.5470 no . 4_555
H7 C18 3.4785 no . 4_555
H7 B30 3.1719 no . 3_656
H7 H5 3.5357 no . 3_556
H8A Se1 3.4311 no . 1_455
H8A F31 2.6415 no . 1_455
H8A H20A 2.7933 no . 2_545
H8A H25B 3.0847 no . 2_545
H8B Se1 3.2576 no . 1_455
H8B C19 3.3422 no . 1_455
H8B H19B 2.4426 no . 1_455
H8B H19C 3.5503 no . 1_455
H8B H26A 3.4262 no . 2_545
H9A C20 3.1512 no . 2_545
H9A C28 3.2013 no . 2_645
H9A H20A 2.6258 no . 2_545
H9A H20B 3.2342 no . 2_545
H9A H20C 3.0940 no . 2_545
H9A H25B 3.5682 no . 2_545
H9A H28A 3.1501 no . 2_645
H9A H28C 2.4426 no . 2_645
H9B C17 3.4822 no . 3_555
H9B H17 2.5752 no . 3_555
H9B H28C 3.1047 no . 2_645
H9C C17 3.3809 no . 3_555
H9C C25 2.9687 no . 2_545
H9C H17 2.6608 no . 3_555
H9C H19A 3.5414 no . 3_555
H9C H20A 3.4885 no . 2_545
H9C H25A 2.4709 no . 2_545
H9C H25B 2.6462 no . 2_545
H9C H26A 3.1481 no . 2_545
H9C H28C 3.0346 no . 2_645
H14 F2 2.9527 no . 2_555
H14 F10 2.7459 no . 2_555
H14 C23 3.5923 no . 4_554
H14 B30 3.4140 no . 2_555
H14 H19B 3.5818 no . 1_455
H14 H19C 3.0065 no . 1_455
H14 H23 2.7827 no . 4_554
H14 H26B 3.2726 no . 4_454
H15 C19 3.5931 no . 1_455
H15 C26 2.9946 no . 4_454
H15 C28 3.4417 no . 4_454
H15 H17 3.2658 no . 3_555
H15 H19A 3.1250 no . 3_555
H15 H19C 2.8880 no . 1_455
H15 H26A 2.8062 no . 4_454
H15 H26B 2.4171 no . 4_454
H15 H28C 2.9343 no . 4_454
H17 C9 3.0509 no . 3_555
H17 C15 3.4519 no . 3_555
H17 C17 3.0954 no . 3_555
H17 H9B 2.5752 no . 3_555
H17 H9C 2.6608 no . 3_555
H17 H15 3.2658 no . 3_555
H17 H17 2.6071 no . 3_555
H17 H25A 3.5563 no . 4_554
H17 H28C 3.5254 no . 4_454
H19A C19 3.4049 no . 3_655
H19A H9C 3.5414 no . 3_555
H19A H15 3.1250 no . 3_555
H19A H19A 2.7441 no . 3_655
H19A H19B 3.5246 no . 3_655
H19A H19C 3.4502 no . 3_655
H19A H26A 3.1849 no . 2_645
H19A H26A 3.2538 no . 4_554
H19B C8 3.4229 no . 1_655
H19B H8B 2.4426 no . 1_655
H19B H14 3.5818 no . 1_655
H19B H19A 3.5246 no . 3_655
H19B H26A 3.2173 no . 2_645
H19C F10 2.7653 no . 2_655
H19C C14 3.5877 no . 1_655
H19C C15 3.5327 no . 1_655
H19C C26 3.2385 no . 4_554
H19C H8B 3.5503 no . 1_655
H19C H14 3.0065 no . 1_655
H19C H15 2.8880 no . 1_655
H19C H19A 3.4502 no . 3_655
H19C H25A 3.0784 no . 4_554
H19C H26A 2.8877 no . 4_554
H19C H26B 2.8227 no . 4_554
H20A F31 2.8268 no . 2_655
H20A C8 3.3566 no . 2_555
H20A C9 3.2794 no . 2_555
H20A C21 3.0578 no . 2_555
H20A H8A 2.7933 no . 2_555
H20A H9A 2.6258 no . 2_555
H20A H9C 3.4885 no . 2_555
H20A H21A 2.5317 no . 2_555
H20A H21B 2.7504 no . 2_555
H20A H23 3.3575 no . 4_554
H20B H9A 3.2342 no . 2_555
H20B H28A 3.5009 no . 1_455
H20B H28B 3.2597 no . 1_455
H20B H28C 3.5310 no . 1_455
H20C F2 2.6865 no . 2_555
H20C C28 3.4066 no . 1_455
H20C H9A 3.0940 no . 2_555
H20C H21A 3.3672 no . 2_555
H20C H21B 2.9980 no . 2_555
H20C H23 3.3610 no . 4_554
H20C H28A 2.8596 no . 1_455
H20C H28B 3.3504 no . 1_455
H20C H28C 3.4802 no . 1_455
H21A F2 3.4395 no . .
H21A F31 2.6458 no . 1_455
H21A C20 3.3201 no . 2_545
H21A C23 3.2278 no . 3_556
H21A H20A 2.5317 no . 2_545
H21A H20C 3.3672 no . 2_545
H21A H23 2.8001 no . 3_556
H21B F2 2.6928 no . .
H21B C20 3.3230 no . 2_545
H21B H20A 2.7504 no . 2_545
H21B H20C 2.9980 no . 2_545
H21B H23 3.5425 no . 3_556
H23 F2 2.8980 no . 3_556
H23 F10 3.3815 no . 3_556
H23 N2 3.5585 no . 3_556
H23 C13 3.0955 no . 4_555
H23 C14 2.7885 no . 4_555
H23 C15 3.3421 no . 4_555
H23 C20 3.4839 no . 4_555
H23 C21 3.4390 no . 3_556
H23 B30 3.5629 no . 3_556
H23 H14 2.7827 no . 4_555
H23 H20A 3.3575 no . 4_555
H23 H20C 3.3610 no . 4_555
H23 H21A 2.8001 no . 3_556
H23 H21B 3.5425 no . 3_556
H23 H26B 3.4754 no . 1_455
H24 F1 3.3475 no . 1_455
H24 F1 2.3692 no . 3_556
H24 F2 3.1328 no . 3_556
H24 F10 3.0834 no . 3_556
H24 N2 3.4808 no . 3_556
H24 N32 3.5082 no . 3_556
H24 C2 3.5748 no . 3_556
H24 C3 3.3794 no . 3_556
H24 C6 3.1767 no . 1_455
H24 C22 3.4059 no . 3_556
H24 B30 3.0163 no . 3_556
H24 H6A 3.0314 no . 1_455
H24 H6B 2.4342 no . 1_455
H24 H26B 3.5038 no . 1_455
H25A F10 3.1939 no . 3_656
H25A C9 3.4330 no . 2_555
H25A H9C 2.4709 no . 2_555
H25A H17 3.5563 no . 4_555
H25A H19C 3.0784 no . 4_555
H25B C9 3.3819 no . 2_555
H25B H8A 3.0847 no . 2_555
H25B H9A 3.5682 no . 2_555
H25B H9C 2.6462 no . 2_555
H26A C19 3.5184 no . 4_555
H26A H8B 3.4262 no . 2_555
H26A H9C 3.1481 no . 2_555
H26A H15 2.8062 no . 4_655
H26A H19A 3.1849 no . 2_655
H26A H19A 3.2538 no . 4_555
H26A H19B 3.2173 no . 2_655
H26A H19C 2.8877 no . 4_555
H26B F10 2.7277 no . 3_656
H26B C14 3.5314 no . 4_655
H26B C15 3.0954 no . 4_655
H26B C23 3.5048 no . 1_655
H26B C24 3.5255 no . 1_655
H26B H14 3.2726 no . 4_655
H26B H15 2.4171 no . 4_655
H26B H19C 2.8227 no . 4_555
H26B H23 3.4754 no . 1_655
H26B H24 3.5038 no . 1_655
H28A F2 3.5221 no . 2_655
H28A C20 3.5759 no . 1_655
H28A H9A 3.1501 no . 2_655
H28A H20B 3.5009 no . 1_655
H28A H20C 2.8596 no . 1_655
H28B C3 3.3698 no . 1_655
H28B C5 3.1931 no . 1_655
H28B C23 3.5571 no . 1_655
H28B C24 3.2687 no . 1_655
H28B H4B 3.4349 no . 1_655
H28B H5 3.5388 no . 1_655
H28B H20B 3.2597 no . 1_655
H28B H20C 3.3504 no . 1_655
H28C C9 3.0173 no . 2_655
H28C C15 3.5067 no . 4_655
H28C H9A 2.4426 no . 2_655
H28C H9B 3.1047 no . 2_655
H28C H9C 3.0346 no . 2_655
H28C H15 2.9343 no . 4_655
H28C H17 3.5254 no . 4_655
H28C H20B 3.5310 no . 1_655
H28C H20C 3.4802 no . 1_655
####################################################################### 
# 
# 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_26
_database_code_depnum_ccdc_archive 'CCDC 1453000'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'C26 H24 I P Te'
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 I P Te'
_chemical_formula_sum            'C26 H24 I P Te'
_chemical_formula_weight         621.92

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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z

_cell_length_a                   11.579(2)
_cell_length_b                   15.339(3)
_cell_length_c                   26.530(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4712.3(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16733
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      29.20

_exptl_crystal_description       prism
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    2.651
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            58434
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         29.19
_reflns_number_total             6347
_reflns_number_gt                6177
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_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. 

 THE HYDROGEN ATOMS WERE ADDED BY HADD COMMAND IN BY USING XP
;

_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)+(0.0482P)²+1.5916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    const
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6347
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_restrained_S_all      1.295
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.574475(12) 0.323999(9) -0.143128(5) 0.01375(6) Uani 1 1 d . . .
I1 I 0.781030(13) 0.446711(10) -0.122651(6) 0.01999(6) Uani 1 1 d . . .
P1 P 0.39926(5) 0.22206(3) -0.15592(2) 0.01305(11) Uani 1 1 d . . .
C11 C 0.37395(19) 0.14535(14) -0.10550(8) 0.0141(4) Uani 1 1 d . . .
C12 C 0.4065(2) 0.05770(14) -0.10999(9) 0.0177(4) Uani 1 1 d . . .
H12A H 0.4324 0.0363 -0.1408 0.021 Uiso 1 1 calc R . .
C13 C 0.4000(2) 0.00267(16) -0.06836(10) 0.0225(5) Uani 1 1 d . . .
H13A H 0.4220 -0.0554 -0.0712 0.027 Uiso 1 1 calc R . .
C14 C 0.3605(2) 0.03463(16) -0.02252(9) 0.0207(4) Uani 1 1 d . . .
H14A H 0.3575 -0.0019 0.0054 0.025 Uiso 1 1 calc R . .
C15 C 0.3253(2) 0.12082(15) -0.01810(8) 0.0183(4) Uani 1 1 d . . .
H15A H 0.2966 0.1413 0.0124 0.022 Uiso 1 1 calc R . .
C16 C 0.3331(2) 0.17647(14) -0.05925(8) 0.0157(4) Uani 1 1 d . . .
H16A H 0.3111 0.2345 -0.0561 0.019 Uiso 1 1 calc R . .
C21 C 0.26635(19) 0.27868(14) -0.16984(8) 0.0151(4) Uani 1 1 d . . .
C22 C 0.1598(2) 0.25148(16) -0.15073(9) 0.0179(4) Uani 1 1 d . . .
H22A H 0.1558 0.2038 -0.1292 0.021 Uiso 1 1 calc R . .
C23 C 0.0591(2) 0.29619(17) -0.16410(9) 0.0217(5) Uani 1 1 d . . .
H23A H -0.0116 0.2790 -0.1508 0.026 Uiso 1 1 calc R . .
C24 C 0.0644(2) 0.36613(16) -0.19715(10) 0.0229(5) Uani 1 1 d . . .
H24A H -0.0028 0.3955 -0.2061 0.027 Uiso 1 1 calc R . .
C25 C 0.1705(2) 0.39254(16) -0.21709(10) 0.0250(5) Uani 1 1 d . . .
H25A H 0.1737 0.4386 -0.2398 0.030 Uiso 1 1 calc R . .
C26 C 0.2714(2) 0.34985(17) -0.20289(9) 0.0216(5) Uani 1 1 d . . .
H26A H 0.3422 0.3686 -0.2153 0.026 Uiso 1 1 calc R . .
C31 C 0.4374(2) 0.16190(15) -0.21194(8) 0.0166(4) Uani 1 1 d . . .
C32 C 0.5440(2) 0.11891(15) -0.21272(9) 0.0209(4) Uani 1 1 d . . .
H32A H 0.5939 0.1235 -0.1854 0.025 Uiso 1 1 calc R . .
C33 C 0.5750(3) 0.06930(17) -0.25451(11) 0.0295(6) Uani 1 1 d . . .
H33A H 0.6453 0.0400 -0.2550 0.035 Uiso 1 1 calc R . .
C34 C 0.5013(3) 0.06365(17) -0.29512(10) 0.0338(7) Uani 1 1 d . . .
H34A H 0.5220 0.0302 -0.3229 0.041 Uiso 1 1 calc R . .
C35 C 0.3965(3) 0.10735(18) -0.29501(10) 0.0327(6) Uani 1 1 d . . .
H35A H 0.3479 0.1036 -0.3228 0.039 Uiso 1 1 calc R . .
C36 C 0.3639(2) 0.15670(17) -0.25351(9) 0.0232(5) Uani 1 1 d . . .
H36A H 0.2936 0.1860 -0.2534 0.028 Uiso 1 1 calc R . .
C41 C 0.5322(2) 0.32972(14) -0.06489(8) 0.0153(4) Uani 1 1 d . . .
C42 C 0.4583(2) 0.39617(15) -0.04720(8) 0.0169(4) Uani 1 1 d . . .
C43 C 0.4283(2) 0.39641(17) 0.00378(9) 0.0216(5) Uani 1 1 d . . .
H43A H 0.3801 0.4399 0.0161 0.026 Uiso 1 1 calc R . .
C44 C 0.4694(2) 0.33255(18) 0.03630(9) 0.0256(5) Uani 1 1 d . . .
H44A H 0.4472 0.3327 0.0700 0.031 Uiso 1 1 calc R . .
C45 C 0.5433(2) 0.26883(17) 0.01847(9) 0.0239(5) Uani 1 1 d . . .
H45A H 0.5715 0.2270 0.0407 0.029 Uiso 1 1 calc R . .
C46 C 0.5768(2) 0.26579(16) -0.03232(9) 0.0194(5) Uani 1 1 d . . .
C47 C 0.4133(2) 0.46729(16) -0.08105(9) 0.0205(5) Uani 1 1 d . . .
H47A H 0.3655 0.5062 -0.0619 0.031 Uiso 1 1 calc R . .
H47B H 0.3687 0.4419 -0.1078 0.031 Uiso 1 1 calc R . .
H47C H 0.4770 0.4991 -0.0951 0.031 Uiso 1 1 calc R . .
C48 C 0.6571(2) 0.19447(17) -0.04942(11) 0.0278(5) Uani 1 1 d . . .
H48A H 0.7220 0.2197 -0.0665 0.042 Uiso 1 1 calc R . .
H48B H 0.6168 0.1561 -0.0720 0.042 Uiso 1 1 calc R . .
H48C H 0.6835 0.1621 -0.0207 0.042 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C41 2.135(2) . ?
Te1 P1 2.5839(7) . ?
Te1 I1 3.0917(5) . ?
P1 C31 1.804(2) . ?
P1 C21 1.805(2) . ?
P1 C11 1.805(2) . ?
C11 C16 1.399(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.392(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.389(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.388(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.389(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C21 C22 1.398(3) . ?
C21 C26 1.401(3) . ?
C22 C23 1.398(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.387(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.398(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.391(3) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C31 C36 1.395(3) . ?
C31 C32 1.400(3) . ?
C32 C33 1.392(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.377(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.386(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.389(4) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C41 C46 1.405(3) . ?
C41 C42 1.411(3) . ?
C42 C43 1.397(3) . ?
C42 C47 1.506(3) . ?
C43 C44 1.389(4) . ?
C43 H43A 0.9300 . ?
C44 C45 1.383(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.403(3) . ?
C45 H45A 0.9300 . ?
C46 C48 1.506(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
C41 Te1 P1 88.42(6) . . ?
C41 Te1 I1 88.94(6) . . ?
P1 Te1 I1 177.362(14) . . ?
C31 P1 C21 106.62(11) . . ?
C31 P1 C11 108.46(10) . . ?
C21 P1 C11 109.07(10) . . ?
C31 P1 Te1 103.04(8) . . ?
C21 P1 Te1 113.90(7) . . ?
C11 P1 Te1 115.12(7) . . ?
C16 C11 C12 119.5(2) . . ?
C16 C11 P1 118.84(16) . . ?
C12 C11 P1 121.24(16) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 120.1(2) . . ?
C15 C16 H16A 119.9 . . ?
C11 C16 H16A 119.9 . . ?
C22 C21 C26 119.7(2) . . ?
C22 C21 P1 122.33(17) . . ?
C26 C21 P1 117.86(18) . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
C36 C31 C32 120.0(2) . . ?
C36 C31 P1 122.07(19) . . ?
C32 C31 P1 117.96(18) . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C33 C34 C35 120.7(2) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C31 119.4(3) . . ?
C35 C36 H36A 120.3 . . ?
C31 C36 H36A 120.3 . . ?
C46 C41 C42 121.5(2) . . ?
C46 C41 Te1 119.01(17) . . ?
C42 C41 Te1 119.48(15) . . ?
C43 C42 C41 118.4(2) . . ?
C43 C42 C47 119.3(2) . . ?
C41 C42 C47 122.34(19) . . ?
C44 C43 C42 120.9(2) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C46 121.5(2) . . ?
C44 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
C45 C46 C41 117.8(2) . . ?
C45 C46 C48 119.0(2) . . ?
C41 C46 C48 123.3(2) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41 Te1 P1 C31 -155.25(10) . . . . ?
I1 Te1 P1 C31 -157.9(3) . . . . ?
C41 Te1 P1 C21 89.68(10) . . . . ?
I1 Te1 P1 C21 87.1(3) . . . . ?
C41 Te1 P1 C11 -37.37(10) . . . . ?
I1 Te1 P1 C11 -40.0(3) . . . . ?
C31 P1 C11 C16 -174.41(18) . . . . ?
C21 P1 C11 C16 -58.7(2) . . . . ?
Te1 P1 C11 C16 70.80(19) . . . . ?
C31 P1 C11 C12 12.8(2) . . . . ?
C21 P1 C11 C12 128.58(19) . . . . ?
Te1 P1 C11 C12 -101.95(19) . . . . ?
C16 C11 C12 C13 -1.1(4) . . . . ?
P1 C11 C12 C13 171.6(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C16 -2.1(4) . . . . ?
C14 C15 C16 C11 1.4(3) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
P1 C11 C16 C15 -172.64(18) . . . . ?
C31 P1 C21 C22 105.0(2) . . . . ?
C11 P1 C21 C22 -12.0(2) . . . . ?
Te1 P1 C21 C22 -142.09(17) . . . . ?
C31 P1 C21 C26 -72.1(2) . . . . ?
C11 P1 C21 C26 171.00(18) . . . . ?
Te1 P1 C21 C26 40.9(2) . . . . ?
C26 C21 C22 C23 -0.9(3) . . . . ?
P1 C21 C22 C23 -177.92(18) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C26 -1.5(4) . . . . ?
C24 C25 C26 C21 2.0(4) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
P1 C21 C26 C25 176.3(2) . . . . ?
C21 P1 C31 C36 -6.9(2) . . . . ?
C11 P1 C31 C36 110.5(2) . . . . ?
Te1 P1 C31 C36 -127.06(19) . . . . ?
C21 P1 C31 C32 173.75(18) . . . . ?
C11 P1 C31 C32 -68.9(2) . . . . ?
Te1 P1 C31 C32 53.54(19) . . . . ?
C36 C31 C32 C33 -1.6(4) . . . . ?
P1 C31 C32 C33 177.79(19) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C32 C31 C36 C35 1.2(4) . . . . ?
P1 C31 C36 C35 -178.17(19) . . . . ?
P1 Te1 C41 C46 87.40(17) . . . . ?
I1 Te1 C41 C46 -92.72(17) . . . . ?
P1 Te1 C41 C42 -91.21(17) . . . . ?
I1 Te1 C41 C42 88.67(17) . . . . ?
C46 C41 C42 C43 -1.1(3) . . . . ?
Te1 C41 C42 C43 177.48(17) . . . . ?
C46 C41 C42 C47 177.6(2) . . . . ?
Te1 C41 C42 C47 -3.8(3) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C47 C42 C43 C44 -179.2(2) . . . . ?
C42 C43 C44 C45 1.6(4) . . . . ?
C43 C44 C45 C46 -1.2(4) . . . . ?
C44 C45 C46 C41 -0.3(4) . . . . ?
C44 C45 C46 C48 -179.7(2) . . . . ?
C42 C41 C46 C45 1.4(3) . . . . ?
Te1 C41 C46 C45 -177.14(17) . . . . ?
C42 C41 C46 C48 -179.2(2) . . . . ?
Te1 C41 C46 C48 2.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.259

#===END


####################################################################### 
# 
# 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 1456417'
_audit_update_record             
;
2016-03-03 deposited with the CCDC.
2016-04-13 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         'C8 H9 Br3 Te'
_chemical_formula_sum            'C8 H9 Br3 Te'
_chemical_formula_weight         472.48

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'
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                   8.996(4)
_cell_length_b                   14.280(6)
_cell_length_c                   9.201(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.946(5)
_cell_angle_gamma                90
_cell_volume                     1136.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2334
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      25.40

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.761
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    13.113
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_T_max  0.279
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            2065
_diffrn_reflns_av_unetI/netI     0.1260
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.147
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_full        25.372
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2065
_reflns_number_gt                1444
_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       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b24'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b24'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_refine_special_details          
;
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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00048(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2065
_refine_ls_number_parameters     112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_restrained_S_all      0.834
_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
Te Te 0.85538(7) 0.59637(4) 0.84044(5) 0.0181(2) Uani 1 1 d . . . . .
Br1 Br 0.77642(11) 0.42232(6) 0.91163(8) 0.0236(3) Uani 1 1 d . . . . .
Br2 Br 0.98536(11) 0.51286(6) 0.67588(9) 0.0285(3) Uani 1 1 d . . . . .
Br3 Br 0.94742(11) 0.75587(6) 0.75191(8) 0.0244(3) Uani 1 1 d . . . . .
C1 C 0.6228(10) 0.6209(5) 0.7147(8) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.5631(10) 0.6257(5) 0.5566(8) 0.019(2) Uani 1 1 d . . . . .
C3 C 0.4071(10) 0.6461(6) 0.5008(8) 0.020(2) Uani 1 1 d . . . . .
H3A H 0.3641 0.6502 0.3945 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3128(10) 0.6607(5) 0.5918(8) 0.024(2) Uani 1 1 d . . . . .
H4A H 0.2064 0.6740 0.5484 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3718(9) 0.6561(5) 0.7481(8) 0.019(2) Uani 1 1 d . . . . .
H5A H 0.3062 0.6672 0.8115 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5301(10) 0.6349(5) 0.8123(8) 0.020(2) Uani 1 1 d . . . . .
C7 C 0.6623(10) 0.6118(5) 0.4472(7) 0.023(2) Uani 1 1 d . . . . .
H7A H 0.6060 0.6348 0.3468 0.035 Uiso 1 1 calc R U . . .
H7B H 0.6852 0.5451 0.4411 0.035 Uiso 1 1 calc R U . . .
H7C H 0.7592 0.6467 0.4837 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5890(9) 0.6324(5) 0.9837(7) 0.020(2) Uani 1 1 d . . . . .
H8A H 0.6729 0.6780 1.0176 0.030 Uiso 1 1 calc R U . . .
H8B H 0.6276 0.5695 1.0165 0.030 Uiso 1 1 calc R U . . .
H8C H 0.5045 0.6482 1.0276 0.030 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
Te C1 2.123(8) . ?
Te Br2 2.4607(12) . ?
Te Br3 2.6282(13) . ?
Te Br1 2.7141(14) . ?
Te H8A 2.8603 . ?
Te H8B 2.9654 . ?
Te Br1 3.4778(16) 3_767 ?
Br2 Br2 3.339(2) 3_766 ?
Br2 Br3 3.7488(19) 2_746 ?
C1 C6 1.398(11) . ?
C1 C2 1.407(9) . ?
C2 C3 1.387(11) . ?
C2 C7 1.531(11) . ?
C3 C4 1.361(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.417(10) . ?
C5 H5A 0.9500 . ?
C6 C8 1.520(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te Br2 108.0(2) . . ?
C1 Te Br3 92.0(2) . . ?
Br2 Te Br3 89.19(4) . . ?
C1 Te Br1 89.9(2) . . ?
Br2 Te Br1 84.54(4) . . ?
Br3 Te Br1 173.73(3) . . ?
C1 Te H8A 67.0 . . ?
Br2 Te H8A 172.9 . . ?
Br3 Te H8A 95.9 . . ?
Br1 Te H8A 90.4 . . ?
C1 Te H8B 66.0 . . ?
Br2 Te H8B 142.2 . . ?
Br3 Te H8B 127.2 . . ?
Br1 Te H8B 58.9 . . ?
H8A Te H8B 31.8 . . ?
C1 Te Br1 171.3(2) . 3_767 ?
Br2 Te Br1 80.70(4) . 3_767 ?
Br3 Te Br1 86.87(3) . 3_767 ?
Br1 Te Br1 92.10(3) . 3_767 ?
H8A Te Br1 104.5 . 3_767 ?
H8B Te Br1 108.0 . 3_767 ?
Te Br2 Br2 145.81(5) . 3_766 ?
Te Br2 Br3 116.50(4) . 2_746 ?
Br2 Br2 Br3 90.70(4) 3_766 2_746 ?
C6 C1 C2 122.1(8) . . ?
C6 C1 Te 110.2(6) . . ?
C2 C1 Te 127.6(6) . . ?
C3 C2 C1 117.0(8) . . ?
C3 C2 C7 119.8(7) . . ?
C1 C2 C7 123.2(8) . . ?
C4 C3 C2 122.8(7) . . ?
C4 C3 H3A 118.6 . . ?
C2 C3 H3A 118.6 . . ?
C3 C4 C5 120.3(8) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 119.7(8) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C1 C6 C5 118.1(7) . . ?
C1 C6 C8 124.3(8) . . ?
C5 C6 C8 117.5(7) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.8(12) . . . . ?
Te C1 C2 C3 -177.6(6) . . . . ?
C6 C1 C2 C7 179.3(7) . . . . ?
Te C1 C2 C7 0.9(11) . . . . ?
C1 C2 C3 C4 -0.5(12) . . . . ?
C7 C2 C3 C4 -179.0(8) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C3 C4 C5 C6 -1.0(12) . . . . ?
C2 C1 C6 C5 -1.2(12) . . . . ?
Te C1 C6 C5 177.5(6) . . . . ?
C2 C1 C6 C8 -178.8(7) . . . . ?
Te C1 C6 C8 -0.1(10) . . . . ?
C4 C5 C6 C1 1.3(12) . . . . ?
C4 C5 C6 C8 179.0(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3A Br1 0.95 2.94 3.826(8) 155.7 3_666
C8 H8B Br1 0.98 2.80 3.591(8) 138.1 .
C8 H8C Br1 0.98 2.91 3.753(8) 144.3 3_667
C8 H8A Br3 0.98 2.95 3.829(8) 149.5 4_576

_refine_diff_density_max         2.511
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.257

####################################################################### 
# 
# 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 1457133'
_audit_update_record             
;
2016-03-02 deposited with the CCDC.
2016-04-13 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         'C23 H31 I N2 Se Te'
_chemical_formula_sum            'C23 H31 I N2 Se Te'
_chemical_formula_weight         668.96

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   7.4903(3)
_cell_length_b                   17.1048(8)
_cell_length_c                   18.6895(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.244(4)
_cell_angle_gamma                90
_cell_volume                     2387.93(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5534
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      29.1

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_process_details   'Numabs (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   MicroMax003_Mo
_diffrn_measurement_device_type  
;
Rigaku CrystalClear-SM Expert 2.1 b28
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            39124
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         31.347
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7311
_reflns_number_gt                6086
_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       
;
Rigaku CrystalClear-SM Expert 2.1 b28
;
_computing_cell_refinement       
;
Rigaku CrystalClear-SM Expert 2.1 b28
;
_computing_data_reduction        
;
Rigaku CrystalClear-SM Expert 2.1 b28
;
_computing_structure_solution    Shelxt
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0450P)²+4.0326P] 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         7311
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Te Te 0.09129(3) 0.67839(2) 0.76734(2) 0.01439(7) Uani 1 1 d . . . . .
I1 I 0.04681(3) 0.83103(2) 0.84613(2) 0.01880(7) Uani 1 1 d . . . . .
Se1 Se 0.12967(5) 0.54124(2) 0.70049(2) 0.01611(9) Uani 1 1 d . . . . .
N1 N 0.2953(4) 0.61731(18) 0.58477(16) 0.0161(6) Uani 1 1 d . . . . .
N2 N 0.4633(4) 0.52808(18) 0.63883(16) 0.0159(6) Uani 1 1 d . . . . .
C1 C 0.3067(5) 0.5660(2) 0.63875(18) 0.0158(7) Uani 1 1 d . . . . .
C2 C 0.4500(5) 0.6123(2) 0.5485(2) 0.0184(7) Uani 1 1 d . . . . .
C3 C 0.4982(5) 0.6501(2) 0.4874(2) 0.0222(8) Uani 1 1 d . . . . .
H3A H 0.4251 0.6891 0.4639 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6604(5) 0.6274(2) 0.4627(2) 0.0211(8) Uani 1 1 d . . . . .
H4A H 0.6999 0.6516 0.4209 0.025 Uiso 1 1 calc R U . . .
C5 C 0.7667(5) 0.5704(2) 0.4971(2) 0.0228(8) Uani 1 1 d . . . . .
H5A H 0.8769 0.5568 0.4783 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7175(5) 0.5327(2) 0.5579(2) 0.0187(7) Uani 1 1 d . . . . .
H6A H 0.7901 0.4934 0.5812 0.022 Uiso 1 1 calc R U . . .
C7 C 0.5560(5) 0.5555(2) 0.58300(19) 0.0163(7) Uani 1 1 d . . . . .
C8 C 0.1433(5) 0.6678(2) 0.5628(2) 0.0195(7) Uani 1 1 d . . . . .
H8A H 0.0396 0.6528 0.5897 0.023 Uiso 1 1 calc R U . . .
H8B H 0.1096 0.6597 0.5111 0.023 Uiso 1 1 calc R U . . .
C9 C 0.1846(6) 0.7536(2) 0.5759(2) 0.0265(9) Uani 1 1 d . . . . .
H9A H 0.2825 0.7699 0.5463 0.032 Uiso 1 1 calc R U . . .
H9B H 0.2254 0.7615 0.6269 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0206(8) 0.8036(3) 0.5571(2) 0.0435(13) Uani 1 1 d . . . . .
H10A H 0.0569 0.8593 0.5582 0.052 Uiso 1 1 calc R U . . .
H10B H -0.0262 0.7912 0.5074 0.052 Uiso 1 1 calc R U . . .
C11 C -0.1282(8) 0.7926(4) 0.6066(3) 0.060(2) Uani 1 1 d . . . . .
H11A H -0.2286 0.8271 0.5914 0.090 Uiso 1 1 calc R U . . .
H11B H -0.0840 0.8056 0.6558 0.090 Uiso 1 1 calc R U . . .
H11C H -0.1685 0.7381 0.6045 0.090 Uiso 1 1 calc R U . . .
C12 C 0.5281(5) 0.4686(2) 0.6906(2) 0.0194(7) Uani 1 1 d . . . . .
H12A H 0.6114 0.4331 0.6678 0.023 Uiso 1 1 calc R U . . .
H12B H 0.4258 0.4372 0.7050 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6235(5) 0.5055(2) 0.7566(2) 0.0216(8) Uani 1 1 d . . . . .
H13A H 0.7333 0.5321 0.7429 0.026 Uiso 1 1 calc R U . . .
H13B H 0.5448 0.5455 0.7761 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6734(5) 0.4457(3) 0.8141(2) 0.0240(8) Uani 1 1 d . . . . .
H14A H 0.7494 0.4709 0.8531 0.029 Uiso 1 1 calc R U . . .
H14B H 0.7444 0.4036 0.7935 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5098(6) 0.4101(3) 0.8452(2) 0.0256(8) Uani 1 1 d . . . . .
H15A H 0.5484 0.3739 0.8839 0.038 Uiso 1 1 calc R U . . .
H15B H 0.4387 0.3818 0.8075 0.038 Uiso 1 1 calc R U . . .
H15C H 0.4370 0.4518 0.8643 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3008(5) 0.6514(2) 0.84558(18) 0.0147(6) Uani 1 1 d . . . . .
C17 C 0.2704(5) 0.6010(2) 0.90161(19) 0.0190(7) Uani 1 1 d . . . . .
C18 C 0.4080(6) 0.5865(3) 0.9532(2) 0.0237(8) Uani 1 1 d . . . . .
H18A H 0.3882 0.5525 0.9921 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5734(6) 0.6205(3) 0.9492(2) 0.0258(9) Uani 1 1 d . . . . .
H19A H 0.6662 0.6101 0.9854 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6050(5) 0.6693(2) 0.8932(2) 0.0231(8) Uani 1 1 d . . . . .
H20A H 0.7203 0.6918 0.8906 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4699(5) 0.6862(2) 0.8400(2) 0.0173(7) Uani 1 1 d . . . . .
C22 C 0.0960(5) 0.5594(3) 0.9068(2) 0.0246(8) Uani 1 1 d . . . . .
H22A H -0.0018 0.5976 0.9043 0.037 Uiso 1 1 calc R U . . .
H22B H 0.0981 0.5312 0.9525 0.037 Uiso 1 1 calc R U . . .
H22C H 0.0777 0.5222 0.8670 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5103(5) 0.7394(3) 0.7801(2) 0.0257(8) Uani 1 1 d . . . . .
H23A H 0.6316 0.7604 0.7890 0.038 Uiso 1 1 calc R U . . .
H23B H 0.4239 0.7825 0.7771 0.038 Uiso 1 1 calc R U . . .
H23C H 0.5018 0.7102 0.7349 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
Te C16 2.115(3) . ?
Te Se1 2.6833(4) . ?
Te I1 3.0280(3) . ?
Se1 C1 1.870(4) . ?
N1 C1 1.335(5) . ?
N1 C2 1.388(5) . ?
N1 C8 1.463(5) . ?
N2 C1 1.340(5) . ?
N2 C7 1.378(5) . ?
N2 C12 1.461(5) . ?
C2 C7 1.384(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.386(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.379(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6A 0.9500 . ?
C8 C9 1.516(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.517(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.512(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.518(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.510(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.522(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.389(5) . ?
C16 C21 1.410(5) . ?
C17 C18 1.382(5) . ?
C17 C22 1.496(5) . ?
C18 C19 1.375(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.374(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.395(5) . ?
C20 H20A 0.9500 . ?
C21 C23 1.491(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C16 Te Se1 91.81(10) . . ?
C16 Te I1 87.40(10) . . ?
Se1 Te I1 178.614(12) . . ?
C1 Se1 Te 101.23(11) . . ?
C1 N1 C2 108.6(3) . . ?
C1 N1 C8 127.2(3) . . ?
C2 N1 C8 124.0(3) . . ?
C1 N2 C7 108.9(3) . . ?
C1 N2 C12 125.8(3) . . ?
C7 N2 C12 125.2(3) . . ?
N1 C1 N2 109.0(3) . . ?
N1 C1 Se1 127.3(3) . . ?
N2 C1 Se1 123.4(3) . . ?
C7 C2 C3 122.5(4) . . ?
C7 C2 N1 106.6(3) . . ?
C3 C2 N1 130.8(4) . . ?
C2 C3 C4 115.6(4) . . ?
C2 C3 H3A 122.2 . . ?
C4 C3 H3A 122.2 . . ?
C3 C4 C5 122.0(4) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C7 116.1(4) . . ?
C5 C6 H6A 121.9 . . ?
C7 C6 H6A 121.9 . . ?
N2 C7 C2 106.8(3) . . ?
N2 C7 C6 131.5(3) . . ?
C2 C7 C6 121.7(3) . . ?
N1 C8 C9 112.4(3) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 110.9(4) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 114.2(4) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 111.3(3) . . ?
N2 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N2 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 112.0(3) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 112.3(3) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 121.1(3) . . ?
C17 C16 Te 120.1(3) . . ?
C21 C16 Te 118.8(3) . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 C22 118.6(3) . . ?
C16 C17 C22 122.5(3) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C20 C21 C16 118.0(4) . . ?
C20 C21 C23 119.0(4) . . ?
C16 C21 C23 123.1(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.2(4) . . . . ?
C8 N1 C1 N2 176.5(3) . . . . ?
C2 N1 C1 Se1 -174.3(3) . . . . ?
C8 N1 C1 Se1 2.0(5) . . . . ?
C7 N2 C1 N1 -0.2(4) . . . . ?
C12 N2 C1 N1 178.4(3) . . . . ?
C7 N2 C1 Se1 174.5(3) . . . . ?
C12 N2 C1 Se1 -6.8(5) . . . . ?
Te Se1 C1 N1 -63.8(3) . . . . ?
Te Se1 C1 N2 122.4(3) . . . . ?
C1 N1 C2 C7 -0.1(4) . . . . ?
C8 N1 C2 C7 -176.5(3) . . . . ?
C1 N1 C2 C3 176.5(4) . . . . ?
C8 N1 C2 C3 0.0(6) . . . . ?
C7 C2 C3 C4 0.1(6) . . . . ?
N1 C2 C3 C4 -176.0(4) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C1 N2 C7 C2 0.2(4) . . . . ?
C12 N2 C7 C2 -178.5(3) . . . . ?
C1 N2 C7 C6 -175.9(4) . . . . ?
C12 N2 C7 C6 5.5(6) . . . . ?
C3 C2 C7 N2 -177.0(3) . . . . ?
N1 C2 C7 N2 -0.1(4) . . . . ?
C3 C2 C7 C6 -0.5(6) . . . . ?
N1 C2 C7 C6 176.4(3) . . . . ?
C5 C6 C7 N2 176.2(4) . . . . ?
C5 C6 C7 C2 0.7(5) . . . . ?
C1 N1 C8 C9 112.6(4) . . . . ?
C2 N1 C8 C9 -71.6(4) . . . . ?
N1 C8 C9 C10 -176.3(3) . . . . ?
C8 C9 C10 C11 68.1(6) . . . . ?
C1 N2 C12 C13 -86.0(4) . . . . ?
C7 N2 C12 C13 92.4(4) . . . . ?
N2 C12 C13 C14 173.7(3) . . . . ?
C12 C13 C14 C15 -66.6(4) . . . . ?
C21 C16 C17 C18 1.4(6) . . . . ?
Te C16 C17 C18 -177.9(3) . . . . ?
C21 C16 C17 C22 -176.3(4) . . . . ?
Te C16 C17 C22 4.4(5) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C22 C17 C18 C19 177.1(4) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C19 C20 C21 C16 -0.2(6) . . . . ?
C19 C20 C21 C23 -179.9(4) . . . . ?
C17 C16 C21 C20 -1.0(5) . . . . ?
Te C16 C21 C20 178.3(3) . . . . ?
C17 C16 C21 C23 178.7(4) . . . . ?
Te C16 C21 C23 -2.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6A I1 0.95 3.29 4.215(4) 166.0 2_646
C8 H8A Se1 0.99 2.86 3.370(4) 112.9 .
C8 H8B I1 0.99 3.09 4.061(4) 167.4 4_575
C12 H12A I1 0.99 3.12 4.058(4) 157.7 2_646
C13 H13A Se1 0.99 3.13 4.054(4) 155.5 1_655

_refine_diff_density_max         1.423
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.266

