#------------------------------------------------------------------------------
#$Date: 2018-08-29 03:22:13 +0300 (Wed, 29 Aug 2018) $
#$Revision: 210211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301065.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_4301065
loop_
_publ_author_name
'Konu, Jari'
'Chivers, Tristram'
'Schatte, Gabriele'
'Parvez, Masood'
'Laitinen, Risto S.'
_publ_section_title
;
 Formation of N--I Charge-Transfer Bonds and Ion Pairs in Polyiodides with
 Imidotellurium Cations
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2973
_journal_page_last               2982
_journal_paper_doi               10.1021/ic050058k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H40.11 I9.89 N5 Te2'
_chemical_formula_weight         1836.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.75(3)
_cell_angle_beta                 105.24(3)
_cell_angle_gamma                102.45(3)
_cell_formula_units_Z            2
_cell_length_a                   10.332(2)
_cell_length_b                   13.185(3)
_cell_length_c                   17.050(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2178.9(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15510
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    8.358
_exptl_absorpt_correction_T_max  0.5544
_exptl_absorpt_correction_T_min  0.3481
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.926
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8420
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0274P)²+7.9077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                6225
_reflns_number_total             8420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050058ksi20050114_075231_3.cif
_cod_data_source_block           cmpd5
_cod_original_cell_volume        2178.9(8)
_cod_database_code               4301065
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.29494(5) 0.30263(4) 0.18936(3) 0.02951(13) Uani 1 1 d . A .
Te2 Te 0.19165(5) 0.19532(4) 0.32899(3) 0.03016(13) Uani 1 1 d . . .
N1 N 0.4899(7) 0.3634(5) 0.2215(4) 0.0362(16) Uani 1 1 d . . .
H1 H 0.5357 0.3489 0.2694 0.043 Uiso 1 1 calc R A .
C10 C 0.5736(9) 0.4314(6) 0.1764(5) 0.040(2) Uani 1 1 d . A .
C11 C 0.4767(10) 0.4592(7) 0.0990(5) 0.049(2) Uani 1 1 d . . .
H11A H 0.4138 0.4968 0.1146 0.059 Uiso 1 1 calc R A .
H11B H 0.4232 0.3951 0.0647 0.059 Uiso 1 1 calc R . .
H11C H 0.5314 0.5034 0.0685 0.059 Uiso 1 1 calc R . .
C12 C 0.6487(10) 0.5320(7) 0.2311(6) 0.063(3) Uani 1 1 d . . .
H12A H 0.5810 0.5669 0.2439 0.075 Uiso 1 1 calc R A .
H12B H 0.7051 0.5782 0.2026 0.075 Uiso 1 1 calc R . .
H12C H 0.7081 0.5155 0.2817 0.075 Uiso 1 1 calc R . .
C13 C 0.6734(11) 0.3746(10) 0.1553(7) 0.070(3) Uani 1 1 d . . .
H13A H 0.6221 0.3107 0.1201 0.084 Uiso 1 1 calc R A .
H13B H 0.7325 0.3567 0.2055 0.084 Uiso 1 1 calc R . .
H13C H 0.7306 0.4195 0.1265 0.084 Uiso 1 1 calc R . .
N2 N 0.2536(6) 0.3379(5) 0.2945(4) 0.0303(15) Uani 1 1 d . A .
C20 C 0.2011(8) 0.4322(6) 0.3123(5) 0.0360(19) Uani 1 1 d . . .
C21 C 0.2030(10) 0.4336(8) 0.4010(5) 0.053(3) Uani 1 1 d . A .
H21A H 0.2957 0.4328 0.4345 0.064 Uiso 1 1 calc R . .
H21B H 0.1369 0.3720 0.4090 0.064 Uiso 1 1 calc R . .
H21C H 0.1775 0.4968 0.4173 0.064 Uiso 1 1 calc R . .
C22 C 0.0643(9) 0.4327(7) 0.2567(5) 0.051(3) Uani 1 1 d . A .
H22A H 0.0698 0.4313 0.2001 0.062 Uiso 1 1 calc R . .
H22B H 0.0364 0.4959 0.2704 0.062 Uiso 1 1 calc R . .
H22C H -0.0037 0.3711 0.2627 0.062 Uiso 1 1 calc R . .
C23 C 0.3106(11) 0.5265(7) 0.3020(8) 0.069(3) Uani 1 1 d . A .
H23A H 0.4002 0.5255 0.3395 0.083 Uiso 1 1 calc R . .
H23B H 0.2845 0.5911 0.3143 0.083 Uiso 1 1 calc R . .
H23C H 0.3170 0.5228 0.2457 0.083 Uiso 1 1 calc R . .
N3 N 0.3041(6) 0.1749(5) 0.2509(4) 0.0285(14) Uani 1 1 d . A .
C30 C 0.3097(8) 0.0696(6) 0.2172(5) 0.0327(19) Uani 1 1 d . . .
C31 C 0.1721(8) 0.0127(6) 0.1585(5) 0.037(2) Uani 1 1 d . A .
H31A H 0.1005 0.0018 0.1874 0.044 Uiso 1 1 calc R . .
H31B H 0.1805 -0.0550 0.1376 0.044 Uiso 1 1 calc R . .
H31C H 0.1471 0.0546 0.1129 0.044 Uiso 1 1 calc R . .
C32 C 0.3482(10) 0.0076(7) 0.2913(5) 0.052(2) Uani 1 1 d . A .
H32A H 0.4365 0.0452 0.3284 0.062 Uiso 1 1 calc R . .
H32B H 0.3562 -0.0613 0.2727 0.062 Uiso 1 1 calc R . .
H32C H 0.2764 -0.0007 0.3200 0.062 Uiso 1 1 calc R . .
C33 C 0.4236(8) 0.0883(6) 0.1737(5) 0.042(2) Uani 1 1 d . A .
H33A H 0.5109 0.1249 0.2123 0.050 Uiso 1 1 calc R . .
H33B H 0.3995 0.1308 0.1283 0.050 Uiso 1 1 calc R . .
H33C H 0.4333 0.0212 0.1527 0.050 Uiso 1 1 calc R . .
C40 C 0.3041(9) 0.1618(7) 0.5081(5) 0.043(2) Uani 1 1 d . . .
C41 C 0.3955(11) 0.0865(9) 0.5357(6) 0.065(3) Uani 1 1 d . A .
H41A H 0.3739 0.0295 0.4927 0.079 Uiso 1 1 calc R . .
H41B H 0.3791 0.0579 0.5856 0.079 Uiso 1 1 calc R . .
H41C H 0.4924 0.1233 0.5467 0.079 Uiso 1 1 calc R . .
C42 C 0.1524(9) 0.1027(9) 0.4898(6) 0.063(3) Uani 1 1 d . A .
H42A H 0.1336 0.0440 0.4486 0.075 Uiso 1 1 calc R . .
H42B H 0.0925 0.1500 0.4692 0.075 Uiso 1 1 calc R . .
H42C H 0.1342 0.0763 0.5399 0.075 Uiso 1 1 calc R . .
C43 C 0.3353(12) 0.2501(8) 0.5742(6) 0.067(3) Uani 1 1 d . A .
H43A H 0.2749 0.2979 0.5560 0.080 Uiso 1 1 calc R . .
H43B H 0.4318 0.2881 0.5853 0.080 Uiso 1 1 calc R . .
H43C H 0.3193 0.2216 0.6242 0.080 Uiso 1 1 calc R . .
N11 N 0.0000(8) 0.1997(6) 0.1560(5) 0.0445(18) Uani 1 1 d . . .
C1 C -0.1056(10) 0.1600(6) 0.1152(5) 0.036(2) Uani 1 1 d . . .
C2 C -0.2411(10) 0.1055(8) 0.0635(7) 0.069(3) Uani 1 1 d . . .
H2A H -0.2596 0.1359 0.0111 0.082 Uiso 1 1 calc R . .
H2B H -0.3119 0.1125 0.0906 0.082 Uiso 1 1 calc R . .
H2C H -0.2427 0.0315 0.0541 0.082 Uiso 1 1 calc R . .
N4A N 0.3319(7) 0.2072(5) 0.4324(4) 0.0392(17) Uani 0.8828(14) 1 d P A 1
I1A I 0.53726(6) 0.28698(5) 0.43816(3) 0.03393(18) Uani 0.8828(14) 1 d P A 1
I2A I 0.83118(6) 0.39067(5) 0.42516(4) 0.03615(19) Uani 0.8828(14) 1 d P A 1
I3A I 0.82141(16) 0.17436(13) 0.34498(13) 0.0372(3) Uani 0.8828(14) 1 d P A 1
I4A I 0.8375(3) -0.01695(19) 0.2787(2) 0.0469(5) Uani 0.8828(14) 1 d P A 1
I5A I 0.92941(12) 0.28593(9) 0.61212(8) 0.0486(3) Uani 0.8828(14) 1 d P A 1
I6A I 1.01583(6) 0.24369(4) 0.77107(3) 0.04178(15) Uani 0.8828(14) 1 d P A 1
I7A I 1.16381(6) 0.19220(4) 0.96585(3) 0.04144(15) Uani 0.8828(14) 1 d P A 1
I8A I 1.43292(6) 0.22303(4) 0.91070(3) 0.04315(16) Uani 0.8828(14) 1 d P A 1
I9A I 1.6676(2) 0.2558(3) 0.8542(2) 0.0630(7) Uani 0.8828(14) 1 d P A 1
I10A I 1.05694(6) 0.41705(5) 0.99091(4) 0.04836(17) Uani 0.8828(14) 1 d P . 1
N4B N 0.3319(7) 0.2072(5) 0.4324(4) 0.0392(17) Uani 0.1172(14) 1 d P A 2
H4B H 0.4165 0.2411 0.4353 0.050 Uiso 0.1172(14) 1 calc PR A 2
I2B I 0.7025(6) 0.3315(5) 0.4264(3) 0.0520(18) Uani 0.1172(14) 1 d P A 2
I3B I 0.7794(13) 0.1480(10) 0.3496(10) 0.045(3) Uani 0.1172(14) 1 d PD A 2
I4B I 0.7977(19) -0.0325(15) 0.2697(18) 0.050(4) Uani 0.1172(14) 1 d PD A 2
I5B I 0.8765(9) 0.2514(6) 0.6113(6) 0.047(2) Uani 0.1172(14) 1 d P A 2
I6B I 1.01583(6) 0.24369(4) 0.77107(3) 0.04178(15) Uani 0.1172(14) 1 d P A 2
I7B I 1.16381(6) 0.19220(4) 0.96585(3) 0.04144(15) Uani 0.1172(14) 1 d P A 2
I8B I 1.43292(6) 0.22303(4) 0.91070(3) 0.04315(16) Uani 0.1172(14) 1 d PD A 2
I9B I 1.6872(14) 0.272(2) 0.8793(15) 0.056(5) Uani 0.1172(14) 1 d PD A 2
I10B I 1.05694(6) 0.41705(5) 0.99091(4) 0.04836(17) Uani 0.1172(14) 1 d P . 2
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'
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'
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 98.5(3) . . ?
N1 Te1 N3 96.5(3) . . ?
N2 Te1 N3 75.1(2) . . ?
N1 Te1 Te2 112.8(2) . . ?
N2 Te1 Te2 39.22(18) . . ?
N3 Te1 Te2 39.86(17) . . ?
N4A Te2 N2 98.8(3) . . ?
N4A Te2 N3 99.8(3) . . ?
N2 Te2 N3 74.9(2) . . ?
N4A Te2 Te1 115.1(2) . . ?
N2 Te2 Te1 39.30(17) . . ?
N3 Te2 Te1 39.56(17) . . ?
C10 N1 Te1 128.8(5) . . ?
C10 N1 H1 115.6 . . ?
Te1 N1 H1 115.6 . . ?
N1 C10 C13 108.8(7) . . ?
N1 C10 C12 107.9(7) . . ?
C13 C10 C12 111.5(8) . . ?
N1 C10 C11 109.0(7) . . ?
C13 C10 C11 111.2(8) . . ?
C12 C10 C11 108.3(7) . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 N2 Te2 124.7(5) . . ?
C20 N2 Te1 124.9(5) . . ?
Te2 N2 Te1 101.5(3) . . ?
C22 C20 C21 113.5(8) . . ?
C22 C20 N2 113.1(6) . . ?
C21 C20 N2 105.9(7) . . ?
C22 C20 C23 110.4(8) . . ?
C21 C20 C23 108.5(8) . . ?
N2 C20 C23 104.9(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C30 N3 Te1 126.5(5) . . ?
C30 N3 Te2 123.6(5) . . ?
Te1 N3 Te2 100.6(3) . . ?
N3 C30 C31 112.1(6) . . ?
N3 C30 C33 106.8(6) . . ?
C31 C30 C33 110.7(6) . . ?
N3 C30 C32 106.2(6) . . ?
C31 C30 C32 110.4(7) . . ?
C33 C30 C32 110.5(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4A C40 C41 109.3(7) . . ?
N4A C40 C43 108.6(7) . . ?
C41 C40 C43 110.2(8) . . ?
N4A C40 C42 110.0(7) . . ?
C41 C40 C42 109.0(8) . . ?
C43 C40 C42 109.8(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N11 C1 C2 178.1(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C40 N4A Te2 123.8(5) . . ?
C40 N4A I1A 118.3(5) . . ?
Te2 N4A I1A 117.8(3) . . ?
N4A I1A I2A 173.00(18) . . ?
I3A I2A I1A 84.75(4) . . ?
I3A I2A I5A 86.08(5) . . ?
I1A I2A I5A 81.92(4) . . ?
I4A I3A I2A 174.99(8) . . ?
I6A I5A I2A 168.71(5) . . ?
I5A I6A I7A 172.76(4) . . ?
I8A I7A I6A 84.71(3) . . ?
I8A I7A I10A 114.63(3) . . ?
I6A I7A I10A 75.62(3) . . ?
I9A I8A I7A 176.97(9) . . ?
I10A I10A I7A 173.65(4) 2_767 . ?
I3B I2B I5B 84.0(4) . . ?
I4B I3B I2B 169.6(6) . . ?
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 1.923(6) . ?
Te1 N2 2.013(6) . ?
Te1 N3 2.018(6) . ?
Te1 Te2 3.1141(11) . ?
Te2 N4A 1.943(6) . ?
Te2 N2 2.009(6) . ?
Te2 N3 2.030(6) . ?
N1 C10 1.483(10) . ?
N1 H1 0.8800 . ?
C10 C13 1.505(13) . ?
C10 C12 1.527(11) . ?
C10 C11 1.540(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N2 C20 1.512(10) . ?
C20 C22 1.482(11) . ?
C20 C21 1.508(11) . ?
C20 C23 1.538(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N3 C30 1.504(9) . ?
C30 C31 1.528(10) . ?
C30 C33 1.530(11) . ?
C30 C32 1.536(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40 N4A 1.508(11) . ?
C40 C41 1.516(13) . ?
C40 C43 1.516(13) . ?
C40 C42 1.538(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N11 C1 1.131(10) . ?
C1 C2 1.460(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N4A I1A 2.131(7) . ?
I1A I2A 3.1181(12) . ?
I2A I3A 3.095(2) . ?
I2A I5A 3.5029(17) . ?
I3A I4A 2.7878(18) . ?
I5A I6A 2.7362(16) . ?
I6A I7A 3.4269(13) . ?
I7A I8A 3.1129(11) . ?
I7A I10A 3.4313(11) . ?
I8A I9A 2.792(2) . ?
I10A I10A 2.7432(14) 2_767 ?
I2B I3B 3.063(17) . ?
I2B I5B 3.511(11) . ?
I3B I4B 2.773(10) . ?
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
N1 Te1 Te2 N4A 2.6(3) . . . . ?
N2 Te1 Te2 N4A -72.2(4) . . . . ?
N3 Te1 Te2 N4A 74.4(3) . . . . ?
N1 Te1 Te2 N2 74.8(3) . . . . ?
N3 Te1 Te2 N2 146.6(4) . . . . ?
N1 Te1 Te2 N3 -71.7(3) . . . . ?
N2 Te1 Te2 N3 -146.6(4) . . . . ?
N2 Te1 N1 C10 -133.7(7) . . . . ?
N3 Te1 N1 C10 150.4(7) . . . . ?
Te2 Te1 N1 C10 -171.8(6) . . . . ?
Te1 N1 C10 C13 -115.1(7) . . . . ?
Te1 N1 C10 C12 123.8(7) . . . . ?
Te1 N1 C10 C11 6.3(10) . . . . ?
N4A Te2 N2 C20 -92.5(6) . . . . ?
N3 Te2 N2 C20 169.6(6) . . . . ?
Te1 Te2 N2 C20 148.3(7) . . . . ?
N4A Te2 N2 Te1 119.2(3) . . . . ?
N3 Te2 N2 Te1 21.3(2) . . . . ?
N1 Te1 N2 C20 95.9(6) . . . . ?
N3 Te1 N2 C20 -169.6(6) . . . . ?
Te2 Te1 N2 C20 -148.2(7) . . . . ?
N1 Te1 N2 Te2 -115.9(3) . . . . ?
N3 Te1 N2 Te2 -21.4(2) . . . . ?
Te2 N2 C20 C22 -78.9(8) . . . . ?
Te1 N2 C20 C22 62.2(9) . . . . ?
Te2 N2 C20 C21 46.0(8) . . . . ?
Te1 N2 C20 C21 -172.9(6) . . . . ?
Te2 N2 C20 C23 160.7(6) . . . . ?
Te1 N2 C20 C23 -58.2(8) . . . . ?
N1 Te1 N3 C30 -94.7(6) . . . . ?
N2 Te1 N3 C30 168.2(6) . . . . ?
Te2 Te1 N3 C30 147.1(7) . . . . ?
N1 Te1 N3 Te2 118.3(3) . . . . ?
N2 Te1 N3 Te2 21.1(2) . . . . ?
N4A Te2 N3 C30 94.0(6) . . . . ?
N2 Te2 N3 C30 -169.5(6) . . . . ?
Te1 Te2 N3 C30 -148.3(7) . . . . ?
N4A Te2 N3 Te1 -117.7(3) . . . . ?
N2 Te2 N3 Te1 -21.2(2) . . . . ?
Te1 N3 C30 C31 -71.8(8) . . . . ?
Te2 N3 C30 C31 68.3(8) . . . . ?
Te1 N3 C30 C33 49.6(8) . . . . ?
Te2 N3 C30 C33 -170.4(5) . . . . ?
Te1 N3 C30 C32 167.6(5) . . . . ?
Te2 N3 C30 C32 -52.4(8) . . . . ?
C41 C40 N4A Te2 121.6(7) . . . . ?
C43 C40 N4A Te2 -118.1(7) . . . . ?
C42 C40 N4A Te2 2.0(10) . . . . ?
C41 C40 N4A I1A -57.3(9) . . . . ?
C43 C40 N4A I1A 63.0(9) . . . . ?
C42 C40 N4A I1A -176.9(6) . . . . ?
N2 Te2 N4A C40 141.9(6) . . . . ?
N3 Te2 N4A C40 -142.0(6) . . . . ?
Te1 Te2 N4A C40 179.5(6) . . . . ?
N2 Te2 N4A I1A -39.2(4) . . . . ?
N3 Te2 N4A I1A 36.9(4) . . . . ?
Te1 Te2 N4A I1A -1.6(4) . . . . ?
C40 N4A I1A I2A 140.3(13) . . . . ?
Te2 N4A I1A I2A -38.7(18) . . . . ?
N4A I1A I2A I3A -41.1(15) . . . . ?
N4A I1A I2A I5A -127.8(15) . . . . ?
I1A I2A I3A I4A -148.2(12) . . . . ?
I5A I2A I3A I4A -65.9(12) . . . . ?
I3A I2A I5A I6A 170.8(2) . . . . ?
I1A I2A I5A I6A -104.0(2) . . . . ?
I2A I5A I6A I7A -97.8(3) . . . . ?
I5A I6A I7A I8A 3.3(3) . . . . ?
I5A I6A I7A I10A 120.4(3) . . . . ?
I6A I7A I8A I9A 16.5(12) . . . . ?
I10A I7A I8A I9A -55.1(12) . . . . ?
I8A I7A I10A I10A 159.2(3) . . . 2_767 ?
I6A I7A I10A I10A 82.0(3) . . . 2_767 ?
I5B I2B I3B I4B 117(5) . . . . ?
