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#$Date: 2022-06-07 03:27:39 +0300 (Tue, 07 Jun 2022) $
#$Revision: 275847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/15/7061578.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_7061578
loop_
_publ_author_name
'Tripathi, Abhishek'
'Deka, Rajesh'
'Butcher, Ray J.'
'Turner, David R.'
'Deacon, Glen B.'
'Singh, Harkesh B.'
_publ_section_title
;
 Exploring the reactivity of L-tellurocystine, Te-protected
 tellurocysteine conjugates and diorganodiselenides towards hydrogen
 peroxide: synthesis and molecular structure analysis
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10550
_journal_page_last               10559
_journal_paper_doi               10.1039/D2NJ00997H
_journal_volume                  46
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
C9.46 H12.92 Cl2 N O2 Te, C9.44 H12.88 Cl2 N O2 Te, 2(Cl), 3.1(H2 O)
;
_chemical_formula_sum            'C18.9 H32 Cl6 N2 O7.1 Te2'
_chemical_formula_weight         868.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-28 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.1830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6819(2)
_cell_length_b                   9.26770(10)
_cell_length_c                   24.7845(4)
_cell_measurement_reflns_used    22096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.2800
_cell_measurement_theta_min      3.6060
_cell_volume                     3093.17(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6551
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.653
_diffrn_reflns_theta_min         3.624
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    20.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_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.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688.8
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.140
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details
;
 Flack x determined using 2922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6551
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0840P)²+99.9773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1669
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                6535
_reflns_number_total             6551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00997h2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum
;
 C18.90 H32 Cl6 N2 O7.10 Te2
;
_cod_database_code               7061578
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_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 0.28839(6) 0.07623(9) 0.16886(3) 0.0188(2) Uani 1 1 d . . . . .
Cl1A Cl 0.1490(3) 0.2390(4) 0.18840(16) 0.0275(8) Uani 1 1 d . . . . .
Cl2A Cl 0.4049(3) -0.0989(4) 0.13863(16) 0.0262(7) Uani 1 1 d . . . . .
O1A O 0.3376(9) 0.3584(11) 0.1209(5) 0.029(3) Uani 1 1 d . . . . .
H1A H 0.384688 0.416997 0.121697 0.035 Uiso 0.54(5) 1 calc R U P A 2
O2A O 0.2671(7) 0.4883(12) 0.0477(5) 0.023(2) Uani 1 1 d . . . . .
N1A N 0.1652(9) 0.2545(13) 0.0036(5) 0.018(2) Uani 1 1 d D . . . .
H1AC H 0.130139 0.335985 -0.007419 0.022 Uiso 1 1 calc R U . . .
H1AA H 0.126071 0.175832 -0.005894 0.022 Uiso 1 1 calc DR U . . .
H1AB H 0.219375 0.249707 -0.012969 0.022 Uiso 1 1 calc DR U . . .
C1A C 0.1972(10) -0.1003(17) 0.1824(6) 0.019(3) Uani 1 1 d . . . . .
C2A C 0.1622(12) -0.1045(19) 0.2315(6) 0.025(3) Uani 1 1 d . . . . .
H2AA H 0.177608 -0.029319 0.257697 0.031 Uiso 1 1 calc R U . . .
C3A C 0.1041(12) -0.2211(18) 0.2417(7) 0.027(3) Uani 1 1 d . . . . .
H3AA H 0.080255 -0.226123 0.275411 0.033 Uiso 1 1 calc R U . . .
C4A C 0.0806(13) -0.330(2) 0.2035(7) 0.034(4) Uani 1 1 d . . . . .
H4AA H 0.040330 -0.408224 0.210914 0.040 Uiso 1 1 calc R U . . .
C5A C 0.1157(14) -0.3245(18) 0.1538(7) 0.030(3) Uani 1 1 d . . . . .
H5AA H 0.099099 -0.399004 0.127430 0.036 Uiso 1 1 calc R U . . .
C6A C 0.1754(12) -0.2092(16) 0.1432(7) 0.024(3) Uani 1 1 d . . . . .
H6AA H 0.200757 -0.205043 0.109926 0.029 Uiso 1 1 calc R U . . .
C7A C 0.2375(12) 0.1080(14) 0.0833(6) 0.021(3) Uani 1 1 d . . . . .
H7AA H 0.293107 0.085241 0.064032 0.026 Uiso 1 1 calc R U . . .
H7AB H 0.184251 0.036924 0.071028 0.026 Uiso 1 1 calc R U . . .
C8A C 0.1979(10) 0.2577(16) 0.0647(6) 0.019(3) Uani 1 1 d . . . . .
H8AA H 0.139171 0.279654 0.082170 0.023 Uiso 1 1 calc R U . . .
C9A C 0.2711(11) 0.3804(16) 0.0762(6) 0.022(3) Uani 1 1 d . . . . .
C10A C 0.423(3) 0.472(4) 0.1303(16) 0.027(8) Uani 0.46(5) 1 d . U P A 1
H10A H 0.458960 0.469525 0.099632 0.041 Uiso 0.46(5) 1 calc R U P A 1
H10B H 0.468069 0.450524 0.164507 0.041 Uiso 0.46(5) 1 calc R U P A 1
H10C H 0.394134 0.568678 0.132726 0.041 Uiso 0.46(5) 1 calc R U P A 1
Te2 Te 0.58252(7) 0.82874(10) 0.31949(4) 0.0207(2) Uani 1 1 d . . . . .
Cl1B Cl 0.4323(3) 0.9920(4) 0.29878(16) 0.0282(8) Uani 1 1 d . . . . .
Cl2B Cl 0.7215(3) 0.6589(4) 0.35097(16) 0.0272(8) Uani 1 1 d . . . . .
O1B O 0.7162(9) 1.0655(13) 0.3790(4) 0.028(2) Uani 1 1 d . . . . .
H1B H 0.774951 1.067465 0.373297 0.034 Uiso 0.56(4) 1 calc R U P B 2
O2B O 0.7472(7) 1.1242(11) 0.4691(5) 0.021(2) Uani 1 1 d . . . . .
N1B N 0.6622(9) 0.8915(14) 0.4996(5) 0.021(2) Uani 1 1 d D . . . .
H1BC H 0.618481 0.961013 0.505723 0.025 Uiso 1 1 calc R U . . .
H1BA H 0.722165 0.908022 0.521189 0.025 Uiso 1 1 calc DR U . . .
H1BB H 0.639074 0.803485 0.507719 0.025 Uiso 1 1 calc DR U . . .
C1B C 0.4846(12) 0.6516(17) 0.3078(7) 0.025(3) Uani 1 1 d . . . . .
C2B C 0.4145(12) 0.6484(18) 0.2585(7) 0.026(3) Uani 1 1 d . . . . .
H2BA H 0.410472 0.725063 0.232749 0.031 Uiso 1 1 calc R U . . .
C3B C 0.3510(15) 0.529(2) 0.2486(7) 0.033(4) Uani 1 1 d . . . . .
H3BA H 0.302349 0.524820 0.216154 0.040 Uiso 1 1 calc R U . . .
C4B C 0.3591(13) 0.417(2) 0.2862(8) 0.035(4) Uani 1 1 d . . . . .
H4BA H 0.315718 0.336845 0.278853 0.043 Uiso 1 1 calc R U . . .
C5B C 0.4295(13) 0.419(2) 0.3346(8) 0.032(4) Uani 1 1 d . . . . .
H5BA H 0.434179 0.341567 0.359961 0.039 Uiso 1 1 calc R U . . .
C6B C 0.4932(13) 0.5390(18) 0.3446(7) 0.028(3) Uani 1 1 d . . . . .
H6BA H 0.542168 0.542440 0.376952 0.034 Uiso 1 1 calc R U . . .
C7B C 0.5725(11) 0.8671(18) 0.4040(6) 0.024(3) Uani 1 1 d . . . . .
H7BA H 0.529029 0.951641 0.406045 0.028 Uiso 1 1 calc R U . . .
H7BB H 0.540834 0.782541 0.418222 0.028 Uiso 1 1 calc R U . . .
C8B C 0.6734(10) 0.8946(15) 0.4409(6) 0.020(3) Uani 1 1 d . . . . .
H8BA H 0.721344 0.817997 0.434236 0.024 Uiso 1 1 calc R U . . .
C9B C 0.7166(10) 1.0413(16) 0.4323(6) 0.021(3) Uani 1 1 d . . . . .
C10B C 0.763(3) 1.203(4) 0.3681(17) 0.031(8) Uani 0.44(4) 1 d . U P B 1
H10D H 0.719234 1.283148 0.373051 0.047 Uiso 0.44(4) 1 calc R U P B 1
H10E H 0.775822 1.203100 0.330325 0.047 Uiso 0.44(4) 1 calc R U P B 1
H10F H 0.826426 1.213600 0.393555 0.047 Uiso 0.44(4) 1 calc R U P B 1
Cl1 Cl 0.000000 0.4824(6) 0.000000 0.0341(13) Uani 1 2 d S T P . .
Cl2 Cl 0.500000 0.5163(6) 0.000000 0.0372(15) Uani 1 2 d S T P . .
Cl3 Cl 0.500000 1.1327(6) 0.500000 0.0323(12) Uani 1 2 d S T P . .
Cl4 Cl 1.000000 1.1357(6) 0.500000 0.0268(11) Uani 1 2 d S T P . .
O1W O 0.8655(9) 0.8914(14) 0.5401(5) 0.032(3) Uani 1 1 d D . . . .
H1W1 H 0.862(17) 0.836(17) 0.514(6) 0.049 Uiso 1 1 d D U . . .
H1W2 H 0.893(17) 0.964(14) 0.531(8) 0.049 Uiso 1 1 d D U . . .
O2W O 0.4642(17) 0.548(3) 0.1273(10) 0.033(7) Uani 0.54(5) 1 d D U P A 2
H2W1 H 0.45(3) 0.53(5) 0.157(7) 0.050 Uiso 0.54(5) 1 d D U P A 2
H2W2 H 0.522(13) 0.58(5) 0.135(13) 0.050 Uiso 0.54(5) 1 d D U P A 2
O3W O 0.7819(16) 1.328(3) 0.3723(9) 0.032(6) Uani 0.56(4) 1 d D U P B 2
H3W1 H 0.74(2) 1.29(4) 0.351(10) 0.048 Uiso 0.56(4) 1 d D U P B 2
H3W2 H 0.82(2) 1.37(4) 0.353(11) 0.048 Uiso 0.56(4) 1 d D U P B 2
O4W O 0.3584(8) 0.2449(13) -0.0094(5) 0.026(2) Uani 1 1 d D . . . .
H4W1 H 0.405(11) 0.301(18) -0.006(8) 0.039 Uiso 1 1 d D U . . .
H4W2 H 0.366(14) 0.190(18) -0.034(7) 0.039 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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
C1A Te1 C7A 99.6(6) . . ?
C1A Te1 Cl2A 88.3(4) . . ?
C7A Te1 Cl2A 84.5(4) . . ?
C1A Te1 Cl1A 86.9(4) . . ?
C7A Te1 Cl1A 89.1(4) . . ?
Cl2A Te1 Cl1A 171.20(13) . . ?
C9A O1A C10A 114.0(18) . . ?
C9A O1A H1A 109.5 . . ?
C8A N1A H1AC 109.5 . . ?
C8A N1A H1AA 109.5 . . ?
H1AC N1A H1AA 109.5 . . ?
C8A N1A H1AB 109.5 . . ?
H1AC N1A H1AB 109.5 . . ?
H1AA N1A H1AB 109.5 . . ?
C2A C1A C6A 121.8(15) . . ?
C2A C1A Te1 117.7(11) . . ?
C6A C1A Te1 120.4(11) . . ?
C1A C2A C3A 118.6(16) . . ?
C1A C2A H2AA 120.7 . . ?
C3A C2A H2AA 120.7 . . ?
C4A C3A C2A 120.9(16) . . ?
C4A C3A H3AA 119.6 . . ?
C2A C3A H3AA 119.6 . . ?
C3A C4A C5A 120.3(16) . . ?
C3A C4A H4AA 119.9 . . ?
C5A C4A H4AA 119.9 . . ?
C6A C5A C4A 119.6(16) . . ?
C6A C5A H5AA 120.2 . . ?
C4A C5A H5AA 120.2 . . ?
C1A C6A C5A 118.8(15) . . ?
C1A C6A H6AA 120.6 . . ?
C5A C6A H6AA 120.6 . . ?
C8A C7A Te1 117.5(10) . . ?
C8A C7A H7AA 107.9 . . ?
Te1 C7A H7AA 107.9 . . ?
C8A C7A H7AB 107.9 . . ?
Te1 C7A H7AB 107.9 . . ?
H7AA C7A H7AB 107.2 . . ?
N1A C8A C9A 106.1(12) . . ?
N1A C8A C7A 108.3(12) . . ?
C9A C8A C7A 116.0(12) . . ?
N1A C8A H8AA 108.8 . . ?
C9A C8A H8AA 108.8 . . ?
C7A C8A H8AA 108.8 . . ?
O2A C9A O1A 124.5(14) . . ?
O2A C9A C8A 123.2(14) . . ?
O1A C9A C8A 112.3(13) . . ?
O1A C10A H10A 109.5 . . ?
O1A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
O1A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C1B Te2 C7B 96.6(6) . . ?
C1B Te2 Cl2B 89.0(5) . . ?
C7B Te2 Cl2B 88.6(4) . . ?
C1B Te2 Cl1B 88.0(5) . . ?
C7B Te2 Cl1B 84.8(4) . . ?
Cl2B Te2 Cl1B 172.39(13) . . ?
C9B O1B C10B 113.6(19) . . ?
C9B O1B H1B 109.5 . . ?
C8B N1B H1BC 109.5 . . ?
C8B N1B H1BA 109.5 . . ?
H1BC N1B H1BA 109.5 . . ?
C8B N1B H1BB 109.5 . . ?
H1BC N1B H1BB 109.5 . . ?
H1BA N1B H1BB 109.5 . . ?
C6B C1B C2B 121.4(14) . . ?
C6B C1B Te2 121.4(12) . . ?
C2B C1B Te2 117.0(11) . . ?
C3B C2B C1B 118.2(15) . . ?
C3B C2B H2BA 120.9 . . ?
C1B C2B H2BA 120.9 . . ?
C4B C3B C2B 120.0(16) . . ?
C4B C3B H3BA 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C3B C4B C5B 121.9(17) . . ?
C3B C4B H4BA 119.1 . . ?
C5B C4B H4BA 119.1 . . ?
C4B C5B C6B 118.2(17) . . ?
C4B C5B H5BA 120.9 . . ?
C6B C5B H5BA 120.9 . . ?
C1B C6B C5B 120.2(16) . . ?
C1B C6B H6BA 119.9 . . ?
C5B C6B H6BA 119.9 . . ?
C8B C7B Te2 113.6(10) . . ?
C8B C7B H7BA 108.8 . . ?
Te2 C7B H7BA 108.8 . . ?
C8B C7B H7BB 108.8 . . ?
Te2 C7B H7BB 108.8 . . ?
H7BA C7B H7BB 107.7 . . ?
N1B C8B C9B 105.4(12) . . ?
N1B C8B C7B 109.9(12) . . ?
C9B C8B C7B 113.4(12) . . ?
N1B C8B H8BA 109.3 . . ?
C9B C8B H8BA 109.3 . . ?
C7B C8B H8BA 109.3 . . ?
O2B C9B O1B 125.3(14) . . ?
O2B C9B C8B 123.8(14) . . ?
O1B C9B C8B 110.9(12) . . ?
O1B C10B H10D 109.5 . . ?
O1B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
O1B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
H1W1 O1W H1W2 105(5) . . ?
H2W1 O2W H2W2 105(5) . . ?
H3W1 O3W H3W2 105(5) . . ?
H4W1 O4W H4W2 106(5) . . ?
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 C1A 2.120(16) . ?
Te1 C7A 2.131(15) . ?
Te1 Cl2A 2.482(4) . ?
Te1 Cl1A 2.545(4) . ?
O1A C9A 1.318(19) . ?
O1A C10A 1.56(4) . ?
O1A H1A 0.8400 . ?
O2A C9A 1.220(19) . ?
N1A C8A 1.501(19) . ?
N1A H1AC 0.9100 . ?
N1A H1AA 0.9100 . ?
N1A H1AB 0.9100 . ?
C1A C2A 1.38(2) . ?
C1A C6A 1.40(2) . ?
C2A C3A 1.39(2) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.38(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.40(3) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.40(2) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.531(19) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.51(2) . ?
C8A H8AA 1.0000 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
Te2 C1B 2.106(14) . ?
Te2 C7B 2.153(15) . ?
Te2 Cl2B 2.486(4) . ?
Te2 Cl1B 2.530(4) . ?
O1B C9B 1.338(19) . ?
O1B C10B 1.47(4) . ?
O1B H1B 0.8400 . ?
O2B C9B 1.210(18) . ?
N1B C8B 1.49(2) . ?
N1B H1BC 0.9100 . ?
N1B H1BA 0.9100 . ?
N1B H1BB 0.9100 . ?
C1B C6B 1.38(2) . ?
C1B C2B 1.41(2) . ?
C2B C3B 1.40(2) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.38(3) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.40(3) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.41(2) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.54(2) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C9B 1.51(2) . ?
C8B H8BA 1.0000 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
O1W H1W1 0.82(3) . ?
O1W H1W2 0.82(3) . ?
O2W H2W1 0.82(3) . ?
O2W H2W2 0.82(3) . ?
O3W H3W1 0.82(3) . ?
O3W H3W2 0.82(3) . ?
O4W H4W1 0.81(3) . ?
O4W H4W2 0.82(3) . ?
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
C6A C1A C2A C3A 0(2) . . . . ?
Te1 C1A C2A C3A -178.6(12) . . . . ?
C1A C2A C3A C4A -1(2) . . . . ?
C2A C3A C4A C5A 1(3) . . . . ?
C3A C4A C5A C6A 0(3) . . . . ?
C2A C1A C6A C5A 1(2) . . . . ?
Te1 C1A C6A C5A 179.5(12) . . . . ?
C4A C5A C6A C1A -1(2) . . . . ?
Te1 C7A C8A N1A -179.1(9) . . . . ?
Te1 C7A C8A C9A 61.9(16) . . . . ?
C10A O1A C9A O2A -9(2) . . . . ?
C10A O1A C9A C8A 172.5(17) . . . . ?
N1A C8A C9A O2A 30.4(19) . . . . ?
C7A C8A C9A O2A 150.6(15) . . . . ?
N1A C8A C9A O1A -150.9(12) . . . . ?
C7A C8A C9A O1A -30.7(19) . . . . ?
C6B C1B C2B C3B 2(3) . . . . ?
Te2 C1B C2B C3B 177.6(13) . . . . ?
C1B C2B C3B C4B -1(3) . . . . ?
C2B C3B C4B C5B 0(3) . . . . ?
C3B C4B C5B C6B 0(3) . . . . ?
C2B C1B C6B C5B -2(3) . . . . ?
Te2 C1B C6B C5B -177.2(13) . . . . ?
C4B C5B C6B C1B 1(3) . . . . ?
Te2 C7B C8B N1B -169.0(9) . . . . ?
Te2 C7B C8B C9B 73.3(14) . . . . ?
C10B O1B C9B O2B 4(3) . . . . ?
C10B O1B C9B C8B -176(2) . . . . ?
N1B C8B C9B O2B 9.5(18) . . . . ?
C7B C8B C9B O2B 129.8(15) . . . . ?
N1B C8B C9B O1B -170.7(11) . . . . ?
C7B C8B C9B O1B -50.4(16) . . . . ?
