#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:37:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180148 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/45/7104599.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7104599
loop_
_publ_author_name
'Cozzolino, Anthony F'
'Bain, Alex D'
'Hanhan, Stephanie'
'Vargas-Baca, Ignacio'
_publ_section_title
;
 N-triphenylboryl- and
 N,N'-bis(triphenylboryl)benzo-2,1,3-telluradiazole.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4043
_journal_page_last               4045
_journal_paper_doi               10.1039/b904713a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C42 H34 B2 N2 Te'
_chemical_formula_sum            'C42 H34 B2 N2 Te'
_chemical_formula_weight         715.93
_chemical_melting_point          430
_chemical_name_common
'N, N'-bis(triphenylboryl)- benzo-2,1,3-telluradiazole'
_chemical_name_systematic
'N, N'-bis(triphenylboryl)- benzo-2,1,3-telluradiazole'
_chemical_properties_physical    moisture-sensitive
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.256(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0123(7)
_cell_length_b                   15.2679(6)
_cell_length_c                   17.828(1)
_cell_measurement_reflns_used    10745
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      1.79
_cell_volume                     3400.3(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'WINGX (Farrugia, 1999)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      ' 222 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2407
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41888
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.63
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.8690
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_recrystallization_method
'crystallized from acetonitrile/bromobenzene solution at 239 K'
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.054
_refine_diff_density_max         2.813
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.564
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         41888
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      0.563
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                15197
_reflns_number_total             41888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904713a.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7104599
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'
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 0.250960(12) 0.260465(10) 0.198557(10) 0.04201(5) Uani 1 1 d . . .
N1 N 0.14554(12) 0.21065(10) 0.24951(11) 0.0393(5) Uani 1 1 d . . .
N2 N 0.33422(12) 0.15390(11) 0.24612(10) 0.0378(5) Uani 1 1 d . . .
B1 B 0.03720(18) 0.26793(18) 0.24062(15) 0.0390(7) Uani 1 1 d . A .
B2 B 0.4516(2) 0.14307(18) 0.22930(17) 0.0406(7) Uani 1 1 d . . .
C1 C 0.17893(15) 0.13675(14) 0.28898(13) 0.0350(5) Uani 1 1 d . . .
C2 C 0.12070(17) 0.08872(15) 0.33214(14) 0.0455(6) Uani 1 1 d . . .
H2 H 0.0552 0.1093 0.3363 0.055 Uiso 1 1 calc R . .
C3 C 0.16151(18) 0.01367(16) 0.36660(14) 0.0508(6) Uani 1 1 d . . .
H3 H 0.1233 -0.0178 0.3945 0.061 Uiso 1 1 calc R . .
C4 C 0.26098(19) -0.01913(15) 0.36180(15) 0.0551(7) Uani 1 1 d . . .
H4 H 0.2863 -0.0717 0.3865 0.066 Uiso 1 1 calc R . .
C5 C 0.32012(17) 0.02343(15) 0.32245(14) 0.0498(7) Uani 1 1 d . . .
H5 H 0.3849 0.0002 0.3194 0.060 Uiso 1 1 calc R . .
C6 C 0.28227(15) 0.10435(14) 0.28553(13) 0.0369(6) Uani 1 1 d . . .
C11 C 0.05649(17) 0.34705(15) 0.18362(15) 0.0392(6) Uani 1 1 d . . .
C12 C 0.10866(17) 0.42537(16) 0.21357(15) 0.0491(6) Uani 1 1 d . . .
H12 H 0.1226 0.4365 0.2668 0.059 Uiso 1 1 calc R . .
C13 C 0.13994(18) 0.48622(16) 0.16747(18) 0.0610(7) Uani 1 1 d . . .
H13 H 0.1746 0.5372 0.1895 0.073 Uiso 1 1 calc R . .
C14 C 0.1195(2) 0.4712(2) 0.08794(19) 0.0696(9) Uani 1 1 d . . .
H14 H 0.1422 0.5112 0.0567 0.084 Uiso 1 1 calc R . .
C15 C 0.0653(2) 0.39666(19) 0.05548(17) 0.0607(8) Uani 1 1 d . . .
H15 H 0.0506 0.3866 0.0021 0.073 Uiso 1 1 calc R . .
C16 C 0.03265(16) 0.33674(15) 0.10253(15) 0.0475(6) Uani 1 1 d . . .
H16 H -0.0064 0.2880 0.0794 0.057 Uiso 1 1 calc R . .
C21 C 0.03663(19) 0.30393(14) 0.32568(15) 0.0447(6) Uani 1 1 d . . .
C22 C 0.1411(10) 0.3169(8) 0.3884(8) 0.053(3) Uani 0.441(14) 1 d PU A 1
H22 H 0.2044 0.3022 0.3770 0.063 Uiso 0.441(14) 1 calc PR A 1
C23 C 0.1471(10) 0.3492(10) 0.4608(9) 0.073(3) Uani 0.441(14) 1 d PU A 1
H23 H 0.2138 0.3577 0.4964 0.088 Uiso 0.441(14) 1 calc PR A 1
C24 C 0.0574(12) 0.3693(13) 0.4818(8) 0.066(3) Uani 0.441(14) 1 d PU A 1
H24 H 0.0613 0.3880 0.5322 0.079 Uiso 0.441(14) 1 calc PR A 1
C25 C -0.0381(10) 0.3610(13) 0.4270(8) 0.086(4) Uani 0.441(14) 1 d PU A 1
H25 H -0.1003 0.3808 0.4374 0.103 Uiso 0.441(14) 1 calc PR A 1
C26 C -0.0435(8) 0.3222(10) 0.3541(7) 0.065(3) Uani 0.441(14) 1 d PU A 1
H26 H -0.1115 0.3081 0.3228 0.078 Uiso 0.441(14) 1 calc PR A 1
C22' C 0.1047(9) 0.2878(7) 0.3933(6) 0.060(2) Uani 0.559(14) 1 d PU A 2
H22' H 0.1610 0.2496 0.3951 0.072 Uiso 0.559(14) 1 calc PR A 2
C23' C 0.0970(11) 0.3257(8) 0.4640(7) 0.087(3) Uani 0.559(14) 1 d PU A 2
H23' H 0.1480 0.3126 0.5107 0.104 Uiso 0.559(14) 1 calc PR A 2
C24' C 0.0146(12) 0.3814(13) 0.4635(9) 0.097(4) Uani 0.559(14) 1 d PU A 2
H24' H 0.0077 0.4057 0.5097 0.117 Uiso 0.559(14) 1 calc PR A 2
C25' C -0.0601(7) 0.4011(7) 0.3908(7) 0.085(3) Uani 0.559(14) 1 d PU A 2
H25' H -0.1163 0.4394 0.3887 0.102 Uiso 0.559(14) 1 calc PR A 2
C26' C -0.0498(6) 0.3649(7) 0.3259(6) 0.062(2) Uani 0.559(14) 1 d PU A 2
H26' H -0.0994 0.3787 0.2787 0.075 Uiso 0.559(14) 1 calc PR A 2
C31 C -0.06490(19) 0.20836(18) 0.19375(15) 0.0441(7) Uani 1 1 d . . .
C32 C -0.0503(13) 0.1194(12) 0.1622(13) 0.053(3) Uani 0.64(3) 1 d PU A 1
H32 H 0.0180 0.0956 0.1724 0.064 Uiso 0.64(3) 1 calc PR A 1
C33 C -0.1347(13) 0.0739(10) 0.1196(9) 0.068(3) Uani 0.64(3) 1 d PU A 1
H33 H -0.1231 0.0190 0.1008 0.081 Uiso 0.64(3) 1 calc PR A 1
C34 C -0.2383(11) 0.1056(12) 0.1025(8) 0.061(3) Uani 0.64(3) 1 d PU A 1
H34 H -0.2949 0.0733 0.0712 0.073 Uiso 0.64(3) 1 calc PR A 1
C35 C -0.2566(10) 0.1844(12) 0.1318(9) 0.068(4) Uani 0.64(3) 1 d PU A 1
H35 H -0.3255 0.2062 0.1238 0.082 Uiso 0.64(3) 1 calc PR A 1
C36 C -0.1633(12) 0.2329(11) 0.1761(9) 0.059(3) Uani 0.64(3) 1 d PU A 1
H36 H -0.1763 0.2880 0.1937 0.070 Uiso 0.64(3) 1 calc PR A 1
C32' C -0.0714(19) 0.141(2) 0.163(2) 0.054(5) Uani 0.36(3) 1 d PU A 2
H32' H -0.0067 0.1112 0.1706 0.064 Uiso 0.36(3) 1 calc PR A 2
C33' C -0.1667(19) 0.0935(15) 0.1128(15) 0.061(4) Uani 0.36(3) 1 d PU A 2
H33' H -0.1639 0.0405 0.0877 0.073 Uiso 0.36(3) 1 calc PR A 2
C34' C -0.2582(18) 0.1388(16) 0.1090(14) 0.054(5) Uani 0.36(3) 1 d PU A 2
H34' H -0.3235 0.1114 0.0868 0.065 Uiso 0.36(3) 1 calc PR A 2
C35' C -0.2591(17) 0.2209(16) 0.1358(13) 0.051(4) Uani 0.36(3) 1 d PU A 2
H35' H -0.3233 0.2517 0.1217 0.061 Uiso 0.36(3) 1 calc PR A 2
C36' C -0.1759(19) 0.2593(19) 0.1798(14) 0.046(4) Uani 0.36(3) 1 d PU A 2
H36' H -0.1801 0.3137 0.2022 0.056 Uiso 0.36(3) 1 calc PR A 2
C41 C 0.44782(18) 0.22258(17) 0.16759(15) 0.0428(6) Uani 1 1 d . . .
C42 C 0.41287(18) 0.21103(17) 0.08630(16) 0.0568(8) Uani 1 1 d . . .
H42 H 0.4029 0.1543 0.0665 0.068 Uiso 1 1 calc R . .
C43 C 0.3928(2) 0.2800(2) 0.03479(17) 0.0747(10) Uani 1 1 d . . .
H43 H 0.3707 0.2692 -0.0187 0.090 Uiso 1 1 calc R . .
C44 C 0.4053(2) 0.3650(2) 0.0617(2) 0.0740(9) Uani 1 1 d . . .
H44 H 0.3884 0.4116 0.0268 0.089 Uiso 1 1 calc R . .
C45 C 0.44306(19) 0.3803(2) 0.1408(2) 0.0649(8) Uani 1 1 d . . .
H45 H 0.4532 0.4374 0.1598 0.078 Uiso 1 1 calc R . .
C46 C 0.46599(19) 0.30956(18) 0.19221(17) 0.0475(7) Uani 1 1 d . . .
H46 H 0.4947 0.3207 0.2453 0.057 Uiso 1 1 calc R . .
C51 C 0.45523(18) 0.04895(15) 0.18764(14) 0.0442(6) Uani 1 1 d . . .
C52 C 0.36526(19) 0.00209(17) 0.14645(15) 0.0617(7) Uani 1 1 d . . .
H52 H 0.2982 0.0221 0.1476 0.074 Uiso 1 1 calc R . .
C53 C 0.3707(2) -0.07222(19) 0.10423(17) 0.0753(8) Uani 1 1 d . . .
H53 H 0.3083 -0.1023 0.0794 0.090 Uiso 1 1 calc R . .
C54 C 0.4669(3) -0.10201(19) 0.09854(19) 0.0755(10) Uani 1 1 d . . .
H54 H 0.4706 -0.1507 0.0681 0.091 Uiso 1 1 calc R . .
C55 C 0.5582(2) -0.05888(19) 0.13857(19) 0.0718(9) Uani 1 1 d . . .
H55 H 0.6247 -0.0791 0.1363 0.086 Uiso 1 1 calc R . .
C56 C 0.55171(19) 0.01479(16) 0.18231(15) 0.0568(7) Uani 1 1 d . . .
H56 H 0.6148 0.0426 0.2093 0.068 Uiso 1 1 calc R . .
C61 C 0.54524(16) 0.15754(14) 0.31109(14) 0.0407(6) Uani 1 1 d . . .
C62 C 0.5341(2) 0.15030(16) 0.38562(16) 0.0529(7) Uani 1 1 d . . .
H62 H 0.4668 0.1364 0.3908 0.064 Uiso 1 1 calc R . .
C63 C 0.6170(2) 0.16250(18) 0.45312(16) 0.0665(8) Uani 1 1 d . . .
H63 H 0.6051 0.1573 0.5020 0.080 Uiso 1 1 calc R . .
C64 C 0.7169(2) 0.18233(17) 0.44653(19) 0.0682(9) Uani 1 1 d . . .
H64 H 0.7738 0.1897 0.4912 0.082 Uiso 1 1 calc R . .
C65 C 0.73275(18) 0.19119(16) 0.37533(18) 0.0622(8) Uani 1 1 d . . .
H65 H 0.8005 0.2050 0.3711 0.075 Uiso 1 1 calc R . .
C66 C 0.64826(18) 0.17972(16) 0.30807(15) 0.0560(7) Uani 1 1 d . . .
H66 H 0.6608 0.1870 0.2596 0.067 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0900
0 0 -1 0.0550
-1 1 0 0.0550
-1 -1 0 0.0550
1 1 0 0.0550
1 -1 0 0.0550
1 0 0 0.0270
-1 0 0 0.0270
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
N1 Te1 N2 81.79(7) . . ?
C1 N1 B1 130.52(16) . . ?
C1 N1 Te1 113.44(12) . . ?
B1 N1 Te1 115.95(13) . . ?
C6 N2 B2 132.10(18) . . ?
C6 N2 Te1 112.84(13) . . ?
B2 N2 Te1 115.06(13) . . ?
C21 B1 N1 108.82(17) . . ?
C21 B1 C31 116.93(18) . . ?
N1 B1 C31 108.0(2) . . ?
C21 B1 C11 111.9(2) . . ?
N1 B1 C11 100.20(15) . . ?
C31 B1 C11 109.65(19) . . ?
C51 B2 C41 110.5(2) . . ?
C51 B2 C61 114.7(2) . . ?
C41 B2 C61 112.1(2) . . ?
C51 B2 N2 108.62(17) . . ?
C41 B2 N2 101.17(18) . . ?
C61 B2 N2 108.81(19) . . ?
N1 C1 C2 125.11(18) . . ?
N1 C1 C6 115.74(18) . . ?
C2 C1 C6 119.1(2) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N2 C6 C5 125.05(19) . . ?
N2 C6 C1 116.13(19) . . ?
C5 C6 C1 118.82(19) . . ?
C16 C11 C12 115.6(2) . . ?
C16 C11 B1 121.9(2) . . ?
C12 C11 B1 122.2(2) . . ?
C13 C12 C11 122.7(3) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 122.3(2) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
C22' C21 C26' 116.3(6) . . ?
C26 C21 C22 109.5(7) . . ?
C22' C21 B1 128.6(5) . . ?
C26 C21 B1 130.5(5) . . ?
C26' C21 B1 115.1(4) . . ?
C22 C21 B1 120.0(6) . . ?
C23 C22 C21 123.3(10) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C24 C23 C22 121.2(11) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 117.7(12) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C24 C25 C26 120.2(11) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 127.2(9) . . ?
C21 C26 H26 116.4 . . ?
C25 C26 H26 116.4 . . ?
C21 C22' C23' 123.2(9) . . ?
C21 C22' H22' 118.4 . . ?
C23' C22' H22' 118.4 . . ?
C24' C23' C22' 119.9(10) . . ?
C24' C23' H23' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C23' C24' C25' 118.2(11) . . ?
C23' C24' H24' 120.9 . . ?
C25' C24' H24' 120.9 . . ?
C26' C25' C24' 120.0(9) . . ?
C26' C25' H25' 120.0 . . ?
C24' C25' H25' 120.0 . . ?
C25' C26' C21 122.3(7) . . ?
C25' C26' H26' 118.8 . . ?
C21 C26' H26' 118.8 . . ?
C36 C31 C32 113.1(8) . . ?
C32' C31 C36' 114.6(14) . . ?
C32' C31 B1 132.7(12) . . ?
C36 C31 B1 125.1(7) . . ?
C32 C31 B1 121.7(7) . . ?
C36' C31 B1 112.3(10) . . ?
C33 C32 C31 120.8(9) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 122.4(10) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C35 C34 C33 119.3(10) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 116.8(10) . . ?
C34 C35 H35 121.6 . . ?
C36 C35 H35 121.6 . . ?
C31 C36 C35 127.5(8) . . ?
C31 C36 H36 116.3 . . ?
C35 C36 H36 116.3 . . ?
C31 C32' C33' 130.5(14) . . ?
C31 C32' H32' 114.7 . . ?
C33' C32' H32' 114.7 . . ?
C34' C33' C32' 110.6(17) . . ?
C34' C33' H33' 124.7 . . ?
C32' C33' H33' 124.7 . . ?
C35' C34' C33' 123.4(18) . . ?
C35' C34' H34' 118.3 . . ?
C33' C34' H34' 118.3 . . ?
C36' C35' C34' 123.5(18) . . ?
C36' C35' H35' 118.2 . . ?
C34' C35' H35' 118.2 . . ?
C35' C36' C31 116.3(15) . . ?
C35' C36' H36' 121.8 . . ?
C31 C36' H36' 121.8 . . ?
C46 C41 C42 114.9(2) . . ?
C46 C41 B2 121.7(2) . . ?
C42 C41 B2 122.9(2) . . ?
C43 C42 C41 122.7(2) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 119.3(3) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C41 123.0(3) . . ?
C45 C46 H46 118.5 . . ?
C41 C46 H46 118.5 . . ?
C56 C51 C52 114.5(2) . . ?
C56 C51 B2 120.4(2) . . ?
C52 C51 B2 124.6(2) . . ?
C53 C52 C51 123.3(2) . . ?
C53 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 118.8(3) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C56 120.2(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 122.9(2) . . ?
C55 C56 H56 118.5 . . ?
C51 C56 H56 118.5 . . ?
C62 C61 C66 114.6(2) . . ?
C62 C61 B2 126.5(2) . . ?
C66 C61 B2 118.8(2) . . ?
C61 C62 C63 124.0(2) . . ?
C61 C62 H62 118.0 . . ?
C63 C62 H62 118.0 . . ?
C64 C63 C62 118.8(3) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C65 C64 C63 120.1(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.4(2) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 122.1(2) . . ?
C65 C66 H66 118.9 . . ?
C61 C66 H66 118.9 . . ?
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 N1 1.9958(16) . ?
Te1 N2 2.0064(16) . ?
N1 C1 1.336(2) . ?
N1 B1 1.629(3) . ?
N2 C6 1.338(2) . ?
N2 B2 1.646(3) . ?
B1 C21 1.615(3) . ?
B1 C31 1.634(3) . ?
B1 C11 1.642(3) . ?
B2 C51 1.624(3) . ?
B2 C41 1.630(4) . ?
B2 C61 1.632(4) . ?
C1 C2 1.425(3) . ?
C1 C6 1.450(2) . ?
C2 C3 1.338(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.345(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.421(3) . ?
C5 H5 0.9300 . ?
C11 C16 1.400(3) . ?
C11 C12 1.405(3) . ?
C12 C13 1.375(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22' 1.303(11) . ?
C21 C26 1.311(10) . ?
C21 C26' 1.460(8) . ?
C21 C22 1.512(13) . ?
C22 C23 1.363(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.357(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.355(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.411(15) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C22' C23' 1.415(14) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.367(16) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.418(13) . ?
C24' H24' 0.9300 . ?
C25' C26' 1.323(11) . ?
C25' H25' 0.9300 . ?
C26' H26' 0.9300 . ?
C31 C32' 1.16(3) . ?
C31 C36 1.286(15) . ?
C31 C32 1.503(17) . ?
C31 C36' 1.60(2) . ?
C32 C33 1.34(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.359(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.452(18) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C32' C33' 1.50(4) . ?
C32' H32' 0.9300 . ?
C33' C34' 1.36(2) . ?
C33' H33' 0.9300 . ?
C34' C35' 1.34(2) . ?
C34' H34' 0.9300 . ?
C35' C36' 1.29(3) . ?
C35' H35' 0.9300 . ?
C36' H36' 0.9300 . ?
C41 C46 1.398(3) . ?
C41 C42 1.403(3) . ?
C42 C43 1.373(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.378(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.394(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C56 1.387(3) . ?
C51 C52 1.393(3) . ?
C52 C53 1.374(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.363(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.371(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.385(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.381(3) . ?
C61 C66 1.398(3) . ?
C62 C63 1.386(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.372(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.348(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.393(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
