#------------------------------------------------------------------------------
#$Date: 2025-12-12 02:54:57 +0100 (Fri 12 de Dec de 2025) $
#$Revision: 304186 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064219.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_7064219
loop_
_publ_author_name
'MacDougall, Phillip'
'Zeng, Mich Wenshi'
'Wang, Jin'
'Ho, Peter Cheng-Wei'
'Vargas-Baca, Ignacio'
_publ_section_title
;
 From Fluorine Chemistry to Noncovalent Interactions: Celebrating Prof.
 Giuseppe Resnati
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03688G
_journal_year                    2026
_chemical_formula_moiety         'C40 H36 I4 N4 O4 Te4'
_chemical_formula_sum            'C40 H36 I4 N4 O4 Te4'
_chemical_formula_weight         1654.73
_chemical_name_systematic
1,1-di-iodo-3-methyl-5-phenyl-1,2-tellurazole-2-oxide
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive,Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-16 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.888(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2144(9)
_cell_length_b                   22.4896(13)
_cell_length_c                   16.3097(8)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.15
_cell_measurement_theta_min      2.40
_cell_volume                     4729.6(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            301548
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.230
_diffrn_reflns_theta_min         1.648
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.096
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1212 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7120.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_preparation
'6.7 mg 3-methyl-5-phenyl-1,2-tellurazole-2-oxide was dissolved in 3mL CCl4 and placed in a test tube in a sealed container under N2 (g) with I2(s) surrounding the test tube.'
_exptl_crystal_recrystallization_method
'As the I2 (g) diffused throughout the container the solution darkened and dark red prismatic crystals grew at the interface of the CCl4.'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.389
_refine_diff_density_min         -2.508
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         15308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+61.9090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13664
_reflns_number_total             15308
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03688g2.cif
_cod_data_source_block           mo_pm6_11_ccl4_0m
_cod_database_code               7064219
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.515
_diffrn_oxdiff_ac3_digest_hkl    41d5f8e88fe48b23152c2f2e9fac0d9e43801c
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C34(H34A,H34B,H34C)
;
_olex2_exptl_crystal_mounting_method
'Suitable crystals were selected and mounted on nylon loops (Hampton, California) or MiTeGen micromounts (Ithaca, New York) with Paratone-N oil on a Bruker APEX-II CCD diffractometer. The crystals were kept at 100.00 K during data collection.'
_olex2_submission_original_sample_id PM6_11
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
I1 I 0.22279(3) 0.38180(2) 0.07002(2) 0.02832(8) Uani 1 1 d . . . . .
I2 I 0.36732(3) 0.40548(2) 0.45697(2) 0.02675(8) Uani 1 1 d . . . . .
I3 I 0.58534(3) 0.30947(2) 0.12250(2) 0.02455(7) Uani 1 1 d . . . . .
I4 I 0.72750(4) 0.47237(2) 0.42474(3) 0.03025(9) Uani 1 1 d . . . . .
Te1 Te 0.29985(2) 0.39964(2) 0.26480(2) 0.01584(6) Uani 1 1 d . . . . .
Te2 Te 0.48190(3) 0.27303(2) 0.31463(2) 0.01677(6) Uani 1 1 d . . . . .
Te3 Te 0.65724(2) 0.38937(2) 0.27661(2) 0.01519(6) Uani 1 1 d . . . . .
Te4 Te 0.44409(3) 0.49801(2) 0.16885(2) 0.01727(6) Uani 1 1 d . . . . .
O1 O 0.3159(3) 0.25246(17) 0.2701(3) 0.0219(7) Uani 1 1 d . . . . .
O2 O 0.7170(3) 0.31668(17) 0.3655(3) 0.0189(7) Uani 1 1 d . . . . .
O3 O 0.5566(3) 0.48716(18) 0.1119(3) 0.0220(7) Uani 1 1 d . . . . .
O4 O 0.2765(3) 0.49203(17) 0.2518(3) 0.0221(7) Uani 1 1 d . . . . .
N1 N 0.2590(3) 0.30037(19) 0.2691(3) 0.0178(8) Uani 1 1 d . . . . .
N2 N 0.6470(3) 0.29554(18) 0.3960(3) 0.0172(8) Uani 1 1 d . . . . .
N3 N 0.6442(3) 0.46185(19) 0.1710(3) 0.0167(7) Uani 1 1 d . . . . .
N4 N 0.3605(3) 0.52153(18) 0.2527(3) 0.0158(7) Uani 1 1 d . . . . .
C1 C 0.1446(4) 0.4004(2) 0.2514(4) 0.0199(9) Uani 1 1 d . . . . .
C2 C 0.1066(4) 0.3466(2) 0.2562(4) 0.0213(10) Uani 1 1 d . . . . .
H2 H 0.038766 0.343574 0.253683 0.026 Uiso 1 1 calc R U . . .
C3 C 0.1672(4) 0.2924(2) 0.2653(4) 0.0199(9) Uani 1 1 d . . . . .
C4 C 0.1250(5) 0.2323(3) 0.2670(4) 0.0274(12) Uani 1 1 d . . . . .
H4A H 0.133909 0.207025 0.221905 0.041 Uiso 1 1 calc R U . . .
H4B H 0.051009 0.235457 0.253105 0.041 Uiso 1 1 calc R U . . .
H4C H 0.162038 0.214817 0.327185 0.041 Uiso 1 1 calc R U . . .
C5 C 0.0913(4) 0.4579(3) 0.2413(4) 0.0257(11) Uani 1 1 d . . . . .
C6 C 0.0373(5) 0.4826(4) 0.1549(6) 0.0407(17) Uani 1 1 d . . . . .
H6 H 0.031119 0.461218 0.102635 0.049 Uiso 1 1 calc R U . . .
C7 C -0.0068(6) 0.5385(4) 0.1468(7) 0.055(3) Uani 1 1 d . . . . .
H7 H -0.042175 0.555710 0.088531 0.066 Uiso 1 1 calc R U . . .
C8 C -0.0003(6) 0.5692(4) 0.2210(8) 0.059(3) Uani 1 1 d . . . . .
H8 H -0.031883 0.607250 0.213707 0.071 Uiso 1 1 calc R U . . .
C9 C 0.0518(6) 0.5458(3) 0.3067(7) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.055504 0.567322 0.358101 0.059 Uiso 1 1 calc R U . . .
C10 C 0.0991(5) 0.4898(3) 0.3172(5) 0.0315(13) Uani 1 1 d . . . . .
H10 H 0.136403 0.473618 0.375922 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5079(4) 0.2496(2) 0.4473(4) 0.0206(10) Uani 1 1 d . . . . .
C12 C 0.6043(4) 0.2618(2) 0.5092(4) 0.0217(10) Uani 1 1 d . . . . .
H12 H 0.622098 0.253661 0.571097 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6806(4) 0.2869(2) 0.4834(3) 0.0191(9) Uani 1 1 d . . . . .
C14 C 0.7899(5) 0.3003(3) 0.5482(4) 0.0282(12) Uani 1 1 d . . . . .
H14A H 0.837550 0.275037 0.534321 0.042 Uiso 1 1 calc R U . . .
H14B H 0.798550 0.292358 0.610054 0.042 Uiso 1 1 calc R U . . .
H14C H 0.805283 0.342173 0.542659 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4303(4) 0.2172(2) 0.4673(4) 0.0215(10) Uani 1 1 d . . . . .
C16 C 0.3867(5) 0.1648(3) 0.4236(5) 0.0302(12) Uani 1 1 d . . . . .
H16 H 0.403256 0.150692 0.376333 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3187(6) 0.1321(3) 0.4479(6) 0.0392(16) Uani 1 1 d . . . . .
H17 H 0.290711 0.095629 0.418475 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2922(6) 0.1537(3) 0.5160(5) 0.0387(16) Uani 1 1 d . . . . .
H18 H 0.244491 0.132299 0.531707 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3350(5) 0.2057(3) 0.5600(5) 0.0363(15) Uani 1 1 d . . . . .
H19 H 0.317829 0.219748 0.606875 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4036(5) 0.2381(3) 0.5363(4) 0.0273(11) Uani 1 1 d . . . . .
H20 H 0.432283 0.274227 0.566668 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8081(4) 0.3947(2) 0.2802(3) 0.0179(9) Uani 1 1 d . . . . .
C22 C 0.8154(4) 0.4345(2) 0.2220(4) 0.0206(9) Uani 1 1 d . . . . .
H22 H 0.881398 0.441089 0.221901 0.025 Uiso 1 1 calc R U . . .
C23 C 0.7278(4) 0.4680(2) 0.1596(3) 0.0193(9) Uani 1 1 d . . . . .
C24 C 0.7337(5) 0.5062(3) 0.0870(4) 0.0286(12) Uani 1 1 d . . . . .
H24A H 0.764279 0.483361 0.053092 0.043 Uiso 1 1 calc R U . . .
H24B H 0.776930 0.541022 0.114355 0.043 Uiso 1 1 calc R U . . .
H24C H 0.663822 0.519138 0.046020 0.043 Uiso 1 1 calc R U . . .
C25 C 0.9001(4) 0.3643(2) 0.3492(4) 0.0208(9) Uani 1 1 d . . . . .
C26 C 0.9126(4) 0.3032(2) 0.3485(4) 0.0224(10) Uani 1 1 d . . . . .
H26 H 0.858424 0.278935 0.307577 0.027 Uiso 1 1 calc R U . . .
C27 C 1.0054(5) 0.2777(3) 0.4085(4) 0.0279(12) Uani 1 1 d . . . . .
H27 H 1.014324 0.235836 0.409067 0.033 Uiso 1 1 calc R U . . .
C28 C 1.0846(5) 0.3131(3) 0.4672(5) 0.0364(15) Uani 1 1 d . . . . .
H28 H 1.148627 0.295546 0.506239 0.044 Uiso 1 1 calc R U . . .
C29 C 1.0711(5) 0.3738(3) 0.4695(5) 0.0382(15) Uani 1 1 d . . . . .
H29 H 1.125231 0.397815 0.511031 0.046 Uiso 1 1 calc R U . . .
C30 C 0.9786(5) 0.3997(3) 0.4111(4) 0.0291(12) Uani 1 1 d . . . . .
H30 H 0.968722 0.441383 0.413079 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5192(4) 0.5751(2) 0.2376(4) 0.0187(9) Uani 1 1 d . . . . .
C32 C 0.4813(4) 0.5963(2) 0.2957(4) 0.0201(9) Uani 1 1 d . . . . .
H32 H 0.511528 0.630648 0.330713 0.024 Uiso 1 1 calc R U . . .
C33 C 0.3958(4) 0.5673(2) 0.3048(3) 0.0190(9) Uani 1 1 d . . . . .
C34 C 0.3464(5) 0.5879(3) 0.3641(4) 0.0280(11) Uani 1 1 d . . . . .
H34A H 0.274240 0.599119 0.326731 0.042 Uiso 1 1 calc R U . . .
H34B H 0.384227 0.622437 0.399211 0.042 Uiso 1 1 calc R U . . .
H34C H 0.348151 0.555805 0.405280 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6008(4) 0.6056(2) 0.2198(4) 0.0201(9) Uani 1 1 d . . . . .
C36 C 0.5874(5) 0.6190(2) 0.1324(4) 0.0243(10) Uani 1 1 d . . . . .
H36 H 0.526650 0.605935 0.082488 0.029 Uiso 1 1 calc R U . . .
C37 C 0.6621(5) 0.6514(3) 0.1174(4) 0.0291(12) Uani 1 1 d . . . . .
H37 H 0.651522 0.661264 0.057465 0.035 Uiso 1 1 calc R U . . .
C38 C 0.7516(5) 0.6691(3) 0.1895(5) 0.0309(13) Uani 1 1 d . . . . .
H38 H 0.803431 0.690453 0.179508 0.037 Uiso 1 1 calc R U . . .
C39 C 0.7655(5) 0.6555(3) 0.2767(5) 0.0340(14) Uani 1 1 d . . . . .
H39 H 0.826979 0.667926 0.326407 0.041 Uiso 1 1 calc R U . . .
C40 C 0.6908(5) 0.6242(3) 0.2923(4) 0.0270(11) Uani 1 1 d . . . . .
H40 H 0.701083 0.615297 0.352422 0.032 Uiso 1 1 calc R U . . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
I2 Te1 I1 174.199(17) . . ?
O4 Te1 I1 93.15(12) . . ?
O4 Te1 I2 91.78(12) . . ?
O4 Te1 N1 157.80(15) . . ?
O4 Te1 C1 82.43(18) . . ?
N1 Te1 I1 85.20(11) . . ?
N1 Te1 I2 89.08(11) . . ?
C1 Te1 I1 89.49(14) . . ?
C1 Te1 I2 88.14(14) . . ?
C1 Te1 N1 75.42(18) . . ?
O1 Te2 N2 164.17(15) . . ?
C11 Te2 O1 89.23(18) . . ?
C11 Te2 N2 75.96(19) . . ?
I4 Te3 I3 177.797(16) . . ?
O2 Te3 I3 90.50(11) . . ?
O2 Te3 I4 91.62(11) . . ?
O2 Te3 N3 159.45(14) . . ?
O2 Te3 C21 85.10(17) . . ?
N3 Te3 I3 84.45(11) . . ?
N3 Te3 I4 93.35(11) . . ?
C21 Te3 I3 92.41(14) . . ?
C21 Te3 I4 87.19(14) . . ?
C21 Te3 N3 75.26(18) . . ?
O3 Te4 N4 165.97(15) . . ?
C31 Te4 O3 91.20(18) . . ?
C31 Te4 N4 75.97(18) . . ?
N1 O1 Te2 113.0(3) . . ?
N2 O2 Te3 111.9(3) . . ?
N3 O3 Te4 111.6(3) . . ?
N4 O4 Te1 112.4(3) . . ?
O1 N1 Te1 128.0(3) . . ?
C3 N1 Te1 113.1(4) . . ?
C3 N1 O1 118.7(4) . . ?
O2 N2 Te2 127.6(3) . . ?
C13 N2 Te2 115.3(3) . . ?
C13 N2 O2 117.2(4) . . ?
O3 N3 Te3 126.3(3) . . ?
C23 N3 Te3 113.2(3) . . ?
C23 N3 O3 119.1(4) . . ?
O4 N4 Te4 124.9(3) . . ?
C33 N4 Te4 115.7(3) . . ?
C33 N4 O4 119.4(4) . . ?
C2 C1 Te1 114.4(4) . . ?
C2 C1 C5 126.7(5) . . ?
C5 C1 Te1 118.8(4) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.5(5) . . ?
C3 C2 H2 119.2 . . ?
N1 C3 C2 115.4(5) . . ?
N1 C3 C4 122.2(5) . . ?
C2 C3 C4 122.3(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C1 119.8(6) . . ?
C10 C5 C1 120.5(5) . . ?
C10 C5 C6 119.6(6) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(9) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(8) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(7) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(9) . . ?
C10 C9 H9 120.3 . . ?
C5 C10 C9 119.9(7) . . ?
C5 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 Te2 113.8(4) . . ?
C12 C11 C15 123.9(5) . . ?
C15 C11 Te2 122.0(4) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
N2 C13 C12 113.7(5) . . ?
N2 C13 C14 122.2(5) . . ?
C12 C13 C14 124.1(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 121.6(5) . . ?
C16 C15 C20 118.9(5) . . ?
C20 C15 C11 119.4(5) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(6) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(7) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(6) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0(6) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 Te3 113.3(4) . . ?
C22 C21 C25 122.5(5) . . ?
C25 C21 Te3 123.5(3) . . ?
C21 C22 H22 118.4 . . ?
C21 C22 C23 123.1(5) . . ?
C23 C22 H22 118.4 . . ?
N3 C23 C22 114.6(5) . . ?
N3 C23 C24 122.7(5) . . ?
C22 C23 C24 122.6(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C21 121.6(5) . . ?
C26 C25 C30 120.4(5) . . ?
C30 C25 C21 117.8(5) . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(5) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(7) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.7(6) . . ?
C29 C30 H30 120.1 . . ?
C32 C31 Te4 113.6(4) . . ?
C32 C31 C35 123.3(5) . . ?
C35 C31 Te4 122.9(4) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 120.9(5) . . ?
C33 C32 H32 119.5 . . ?
N4 C33 C32 113.7(5) . . ?
N4 C33 C34 121.0(5) . . ?
C32 C33 C34 125.2(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C31 121.4(5) . . ?
C36 C35 C40 119.1(5) . . ?
C40 C35 C31 119.4(5) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(6) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.7(6) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(6) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(6) . . ?
C39 C40 H40 120.0 . . ?
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
I1 Te1 2.9195(5) . ?
I2 Te1 2.8689(5) . ?
I3 Te3 2.9032(5) . ?
I4 Te3 2.8788(5) . ?
Te1 O4 2.101(4) . ?
Te1 N1 2.315(4) . ?
Te1 C1 2.124(5) . ?
Te2 O1 2.206(4) . ?
Te2 N2 2.214(4) . ?
Te2 C11 2.102(5) . ?
Te3 O2 2.112(4) . ?
Te3 N3 2.321(4) . ?
Te3 C21 2.124(5) . ?
Te4 O3 2.174(4) . ?
Te4 N4 2.220(4) . ?
Te4 C31 2.097(5) . ?
O1 N1 1.343(6) . ?
O2 N2 1.371(5) . ?
O3 N3 1.340(5) . ?
O4 N4 1.360(5) . ?
N1 C3 1.292(7) . ?
N2 C13 1.313(7) . ?
N3 C23 1.285(7) . ?
N4 C33 1.296(6) . ?
C1 C2 1.342(7) . ?
C1 C5 1.472(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.463(8) . ?
C3 C4 1.484(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.404(9) . ?
C5 C10 1.393(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.362(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.344(8) . ?
C11 C15 1.470(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.434(7) . ?
C13 C14 1.496(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.382(8) . ?
C15 C20 1.411(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.341(7) . ?
C21 C25 1.485(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.445(7) . ?
C23 C24 1.492(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.388(8) . ?
C25 C30 1.396(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.358(7) . ?
C31 C35 1.477(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.440(7) . ?
C33 C34 1.487(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.389(8) . ?
C35 C40 1.392(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(8) . ?
C40 H40 0.9500 . ?
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
Te1 O4 N4 Te4 49.4(4) . . . . ?
Te1 O4 N4 C33 -131.3(4) . . . . ?
Te1 N1 C3 C2 1.9(6) . . . . ?
Te1 N1 C3 C4 179.9(4) . . . . ?
Te1 C1 C2 C3 -3.0(7) . . . . ?
Te1 C1 C5 C6 87.9(6) . . . . ?
Te1 C1 C5 C10 -88.3(6) . . . . ?
Te2 O1 N1 Te1 20.1(5) . . . . ?
Te2 O1 N1 C3 -163.8(4) . . . . ?
Te2 N2 C13 C12 2.6(6) . . . . ?
Te2 N2 C13 C14 -179.5(4) . . . . ?
Te2 C11 C12 C13 -1.7(7) . . . . ?
Te2 C11 C15 C16 52.4(7) . . . . ?
Te2 C11 C15 C20 -131.2(5) . . . . ?
Te3 O2 N2 Te2 49.1(4) . . . . ?
Te3 O2 N2 C13 -131.5(4) . . . . ?
Te3 N3 C23 C22 -7.5(6) . . . . ?
Te3 N3 C23 C24 172.0(4) . . . . ?
Te3 C21 C22 C23 -3.4(7) . . . . ?
Te3 C21 C25 C26 72.5(6) . . . . ?
Te3 C21 C25 C30 -112.7(5) . . . . ?
Te4 O3 N3 Te3 35.1(4) . . . . ?
Te4 O3 N3 C23 -159.6(4) . . . . ?
Te4 N4 C33 C32 2.5(6) . . . . ?
Te4 N4 C33 C34 179.7(4) . . . . ?
Te4 C31 C32 C33 -1.3(7) . . . . ?
Te4 C31 C35 C36 48.7(7) . . . . ?
Te4 C31 C35 C40 -134.7(5) . . . . ?
O1 N1 C3 C2 -174.7(4) . . . . ?
O1 N1 C3 C4 3.3(8) . . . . ?
O2 N2 C13 C12 -176.9(4) . . . . ?
O2 N2 C13 C14 1.0(7) . . . . ?
O3 N3 C23 C22 -174.6(4) . . . . ?
O3 N3 C23 C24 4.9(8) . . . . ?
O4 N4 C33 C32 -176.9(4) . . . . ?
O4 N4 C33 C34 0.3(7) . . . . ?
C1 C2 C3 N1 0.6(8) . . . . ?
C1 C2 C3 C4 -177.4(5) . . . . ?
C1 C5 C6 C7 -175.8(6) . . . . ?
C1 C5 C10 C9 177.1(6) . . . . ?
C2 C1 C5 C6 -94.5(7) . . . . ?
C2 C1 C5 C10 89.3(8) . . . . ?
C5 C1 C2 C3 179.4(5) . . . . ?
C5 C6 C7 C8 -1.3(11) . . . . ?
C6 C5 C10 C9 0.9(9) . . . . ?
C6 C7 C8 C9 0.8(12) . . . . ?
C7 C8 C9 C10 0.5(12) . . . . ?
C8 C9 C10 C5 -1.4(10) . . . . ?
C10 C5 C6 C7 0.4(9) . . . . ?
C11 C12 C13 N2 -0.7(7) . . . . ?
C11 C12 C13 C14 -178.5(5) . . . . ?
C11 C15 C16 C17 175.3(6) . . . . ?
C11 C15 C20 C19 -175.9(6) . . . . ?
C12 C11 C15 C16 -120.9(7) . . . . ?
C12 C11 C15 C20 55.5(8) . . . . ?
C15 C11 C12 C13 172.0(5) . . . . ?
C15 C16 C17 C18 1.7(11) . . . . ?
C16 C15 C20 C19 0.6(9) . . . . ?
C16 C17 C18 C19 -1.7(11) . . . . ?
C17 C18 C19 C20 1.2(11) . . . . ?
C18 C19 C20 C15 -0.6(10) . . . . ?
C20 C15 C16 C17 -1.1(10) . . . . ?
C21 C22 C23 N3 7.8(8) . . . . ?
C21 C22 C23 C24 -171.7(5) . . . . ?
C21 C25 C26 C27 172.9(5) . . . . ?
C21 C25 C30 C29 -172.2(6) . . . . ?
C22 C21 C25 C26 -117.1(6) . . . . ?
C22 C21 C25 C30 57.7(7) . . . . ?
C25 C21 C22 C23 -174.7(5) . . . . ?
C25 C26 C27 C28 -0.8(9) . . . . ?
C26 C25 C30 C29 2.6(9) . . . . ?
C26 C27 C28 C29 2.5(10) . . . . ?
C27 C28 C29 C30 -1.6(11) . . . . ?
C28 C29 C30 C25 -1.0(11) . . . . ?
C30 C25 C26 C27 -1.7(8) . . . . ?
C31 C32 C33 N4 -0.9(7) . . . . ?
C31 C32 C33 C34 -177.9(5) . . . . ?
C31 C35 C36 C37 175.5(5) . . . . ?
C31 C35 C40 C39 -176.6(6) . . . . ?
C32 C31 C35 C36 -127.1(6) . . . . ?
C32 C31 C35 C40 49.4(8) . . . . ?
C35 C31 C32 C33 174.9(5) . . . . ?
C35 C36 C37 C38 1.7(9) . . . . ?
C36 C35 C40 C39 0.0(9) . . . . ?
C36 C37 C38 C39 -1.3(9) . . . . ?
C37 C38 C39 C40 0.3(10) . . . . ?
C38 C39 C40 C35 0.3(10) . . . . ?
C40 C35 C36 C37 -1.0(8) . . . . ?
