#------------------------------------------------------------------------------
#$Date: 2022-06-02 01:00:08 +0300 (Thu, 02 Jun 2022) $
#$Revision: 275722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130175.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_7130175
loop_
_publ_author_name
'Batabyal, Monojit'
'Jain, Saket'
'Upadhyay, Aditya'
'Raju, Saravanan'
'Kumar, Sangit'
_publ_section_title
;
 A base-free copper-assisted synthesis of C2-symmetric spirotelluranes and
 biaryls based on divergent stoichiometry of Na2Te
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02181A
_journal_year                    2022
_chemical_formula_moiety         'C30 H26 N2 O6 Te, 2(C2 H6 O S)'
_chemical_formula_sum            'C34 H38 N2 O8 S2 Te'
_chemical_formula_weight         794.38
_chemical_name_common            'C34 H26 D12 N2 O8 S2 Te'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.650(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1728(11)
_cell_length_b                   12.0480(6)
_cell_length_c                   27.1631(16)
_cell_measurement_reflns_used    2683
_cell_measurement_temperature    139(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.74
_cell_volume                     6790.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      139(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.979
_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  0.0739
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19988
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.977
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0391
_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)+(0.0306P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4238
_reflns_number_total             6098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02181a2.cif
_cod_data_source_block           1K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7130175
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Te1 Te 0.73402(2) 0.49940(2) 0.49110(2) 0.01413(9) Uani 1 1 d . . . . .
O1 O 0.70702(13) 0.8211(2) 0.42299(10) 0.0196(6) Uani 1 1 d . . . . .
O1A O 0.66914(13) 0.1757(2) 0.50468(10) 0.0188(6) Uani 1 1 d . . . . .
O2 O 0.51610(13) 0.8331(2) 0.47896(12) 0.0278(7) Uani 1 1 d . . . . .
O2A O 0.59802(14) 0.1738(2) 0.30921(11) 0.0296(7) Uani 1 1 d . . . . .
O3 O 0.94452(13) 0.6409(2) 0.36174(11) 0.0240(7) Uani 1 1 d . . . . .
O3A O 0.73569(15) 0.3660(2) 0.74090(11) 0.0301(8) Uani 1 1 d . . . . .
N00A N 0.69720(15) 0.3609(3) 0.52544(12) 0.0154(7) Uani 1 1 d . . . . .
N1 N 0.74176(15) 0.6386(3) 0.43991(13) 0.0170(7) Uani 1 1 d . . . . .
C1 C 0.65478(18) 0.5981(3) 0.48790(15) 0.0170(9) Uani 1 1 d . . . . .
C1A C 0.68799(18) 0.4024(3) 0.42450(15) 0.0172(9) Uani 1 1 d . . . . .
C2 C 0.60817(19) 0.5724(3) 0.50850(16) 0.0216(9) Uani 1 1 d . . . . .
H2 H 0.608748 0.502245 0.524605 0.026 Uiso 1 1 calc R U . . .
C2A C 0.67795(19) 0.4306(3) 0.37296(16) 0.0191(9) Uani 1 1 d . . . . .
H2A H 0.692032 0.500611 0.365100 0.023 Uiso 1 1 calc R U . . .
C3 C 0.56008(19) 0.6489(3) 0.50589(16) 0.0221(9) Uani 1 1 d . . . . .
H3 H 0.527628 0.630955 0.519905 0.026 Uiso 1 1 calc R U . . .
C3A C 0.64718(19) 0.3565(3) 0.33238(16) 0.0214(9) Uani 1 1 d . . . . .
H3A H 0.639283 0.376063 0.296765 0.026 Uiso 1 1 calc R U . . .
C4 C 0.55992(19) 0.7517(3) 0.48258(16) 0.0211(10) Uani 1 1 d . . . . .
C4A C 0.62817(19) 0.2529(3) 0.34512(16) 0.0212(9) Uani 1 1 d . . . . .
C5 C 0.60720(19) 0.7770(3) 0.46150(16) 0.0220(9) Uani 1 1 d . . . . .
H5 H 0.606839 0.847271 0.445488 0.026 Uiso 1 1 calc R U . . .
C5A C 0.63886(18) 0.2240(3) 0.39721(16) 0.0178(9) Uani 1 1 d . . . . .
H5A H 0.626256 0.153078 0.405507 0.021 Uiso 1 1 calc R U . . .
C6 C 0.65411(18) 0.7014(3) 0.46371(15) 0.0168(9) Uani 1 1 d . . . . .
C6A C 0.66809(18) 0.2999(3) 0.43671(15) 0.0154(8) Uani 1 1 d . . . . .
C7 C 0.70414(18) 0.7272(3) 0.44012(15) 0.0156(9) Uani 1 1 d . . . . .
C7A C 0.67847(17) 0.2723(3) 0.49292(15) 0.0151(8) Uani 1 1 d . . . . .
C8 C 0.79279(18) 0.6411(3) 0.41903(15) 0.0151(8) Uani 1 1 d . . . . .
C8A C 0.70796(19) 0.3576(3) 0.58050(15) 0.0184(9) Uani 1 1 d . . . . .
C9 C 0.80265(18) 0.7285(3) 0.38866(15) 0.0181(9) Uani 1 1 d . . . . .
H9 H 0.774761 0.791002 0.381095 0.022 Uiso 1 1 calc R U . . .
C9A C 0.6926(2) 0.2682(3) 0.60694(17) 0.0235(10) Uani 1 1 d . . . . .
H9A H 0.675277 0.202346 0.587970 0.028 Uiso 1 1 calc R U . . .
C10 C 0.85270(19) 0.7240(3) 0.36973(16) 0.0215(9) Uani 1 1 d . . . . .
H10 H 0.858715 0.783515 0.349013 0.026 Uiso 1 1 calc R U . . .
C10A C 0.7020(2) 0.2736(3) 0.65983(17) 0.0255(10) Uani 1 1 d . . . . .
H10A H 0.690824 0.211965 0.676713 0.031 Uiso 1 1 calc R U . . .
C11 C 0.89452(18) 0.6338(3) 0.38041(16) 0.0194(9) Uani 1 1 d . . . . .
C11A C 0.7275(2) 0.3681(3) 0.68848(16) 0.0225(10) Uani 1 1 d . . . . .
C12 C 0.8839(2) 0.5461(4) 0.40882(16) 0.0228(9) Uani 1 1 d . . . . .
H12 H 0.910965 0.482607 0.415512 0.027 Uiso 1 1 calc R U . . .
C12A C 0.7419(2) 0.4581(3) 0.66340(16) 0.0220(9) Uani 1 1 d . . . . .
H12A H 0.758249 0.524172 0.682552 0.026 Uiso 1 1 calc R U . . .
C13 C 0.8335(2) 0.5510(3) 0.42754(16) 0.0195(9) Uani 1 1 d . . . . .
H13 H 0.826649 0.489883 0.447033 0.023 Uiso 1 1 calc R U . . .
C13A C 0.7323(2) 0.4524(3) 0.60989(16) 0.0221(9) Uani 1 1 d . . . . .
H13A H 0.742793 0.514942 0.593121 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4680(2) 0.8112(4) 0.50112(19) 0.0308(11) Uani 1 1 d . . . . .
H14A H 0.441400 0.748558 0.482696 0.046 Uiso 1 1 calc R U . . .
H14B H 0.440856 0.877045 0.497475 0.046 Uiso 1 1 calc R U . . .
H14C H 0.488722 0.792898 0.538481 0.046 Uiso 1 1 calc R U . . .
C14A C 0.5917(3) 0.1938(4) 0.25549(17) 0.0397(13) Uani 1 1 d . . . . .
H14D H 0.574499 0.127329 0.234457 0.060 Uiso 1 1 calc R U . . .
H14E H 0.634066 0.211570 0.253776 0.060 Uiso 1 1 calc R U . . .
H14F H 0.562286 0.256268 0.241588 0.060 Uiso 1 1 calc R U . . .
C15 C 0.9841(2) 0.5434(4) 0.36734(18) 0.0266(10) Uani 1 1 d . . . . .
H15A H 0.956886 0.480130 0.350351 0.040 Uiso 1 1 calc R U . . .
H15B H 1.006114 0.527222 0.404782 0.040 Uiso 1 1 calc R U . . .
H15C H 1.016114 0.556431 0.350697 0.040 Uiso 1 1 calc R U . . .
C15A C 0.7579(2) 0.4662(4) 0.77039(17) 0.0295(11) Uani 1 1 d . . . . .
H15D H 0.727745 0.526689 0.754496 0.044 Uiso 1 1 calc R U . . .
H15E H 0.800672 0.485244 0.770000 0.044 Uiso 1 1 calc R U . . .
H15F H 0.760336 0.455020 0.806784 0.044 Uiso 1 1 calc R U . . .
S1S S 0.62655(6) 0.82444(10) 0.27523(5) 0.0356(3) Uani 1 1 d . U . . .
O1SA O 0.5883(8) 0.8442(12) 0.2204(3) 0.0441(19) Uani 0.76(4) 1 d . U P A 1
O1SB O 0.571(2) 0.816(3) 0.2162(10) 0.0441(19) Uani 0.24(4) 1 d . U P A 2
C1S C 0.6157(3) 0.6860(4) 0.2929(2) 0.0444(13) Uani 1 1 d . U . . .
H1SA H 0.569531 0.670883 0.283572 0.067 Uiso 1 1 calc R U . . .
H1SB H 0.637447 0.676342 0.330943 0.067 Uiso 1 1 calc R U . . .
H1SC H 0.633988 0.634387 0.274110 0.067 Uiso 1 1 calc R U . . .
C2S C 0.5881(2) 0.8934(4) 0.31383(19) 0.0380(11) Uani 1 1 d . U . . .
H2SA H 0.590640 0.973800 0.309580 0.057 Uiso 1 1 calc R U . . .
H2SB H 0.609587 0.873653 0.350930 0.057 Uiso 1 1 calc R U . . .
H2SC H 0.542759 0.870700 0.302304 0.057 Uiso 1 1 calc R U . . .
S2S S 0.43318(11) 0.49134(18) 0.35226(9) 0.0341(4) Uani 0.561(2) 1 d D U P B 1
O3S O 0.4066(4) 0.4566(18) 0.2914(4) 0.037(2) Uani 0.561(2) 1 d D U P B 1
C5S C 0.4712(7) 0.6226(9) 0.3524(6) 0.044(2) Uani 0.561(2) 1 d D U P B 1
H5SA H 0.504117 0.614310 0.336267 0.066 Uiso 0.561(2) 1 calc R U P B 1
H5SB H 0.491447 0.648664 0.388702 0.066 Uiso 0.561(2) 1 calc R U P B 1
H5SC H 0.438820 0.676604 0.332302 0.066 Uiso 0.561(2) 1 calc R U P B 1
C6S C 0.5059(12) 0.411(2) 0.3743(10) 0.043(2) Uani 0.561(2) 1 d D U P B 1
H6SA H 0.495083 0.332045 0.374336 0.064 Uiso 0.561(2) 1 calc R U P B 1
H6SB H 0.532380 0.433795 0.410026 0.064 Uiso 0.561(2) 1 calc R U P B 1
H6SC H 0.529892 0.422959 0.350621 0.064 Uiso 0.561(2) 1 calc R U P B 1
S3S S 0.46575(14) 0.5055(2) 0.32218(11) 0.0341(4) Uani 0.439(2) 1 d D U P B 2
O2S O 0.3923(6) 0.462(2) 0.2970(6) 0.037(2) Uani 0.439(2) 1 d D U P B 2
C3S C 0.4996(16) 0.410(3) 0.3765(13) 0.043(2) Uani 0.439(2) 1 d D U P B 2
H3SA H 0.468514 0.397295 0.394118 0.064 Uiso 0.439(2) 1 calc R U P B 2
H3SB H 0.539371 0.440878 0.401554 0.064 Uiso 0.439(2) 1 calc R U P B 2
H3SC H 0.509196 0.338831 0.363016 0.064 Uiso 0.439(2) 1 calc R U P B 2
C4S C 0.4508(10) 0.6155(11) 0.3618(8) 0.044(2) Uani 0.439(2) 1 d D U P B 2
H4SA H 0.428351 0.676791 0.338929 0.066 Uiso 0.439(2) 1 calc R U P B 2
H4SB H 0.491926 0.642252 0.386865 0.066 Uiso 0.439(2) 1 calc R U P B 2
H4SC H 0.424085 0.587128 0.381047 0.066 Uiso 0.439(2) 1 calc R U P B 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C1A Te1 C1 97.74(15) . . ?
C1A Te1 N00A 78.59(14) . . ?
C1 Te1 N00A 90.96(14) . . ?
C1A Te1 N1 90.15(14) . . ?
C1 Te1 N1 78.16(14) . . ?
N00A Te1 N1 163.23(11) . . ?
C4 O2 C14 117.4(3) . . ?
C4A O2A C14A 117.3(3) . . ?
C11 O3 C15 116.8(3) . . ?
C11A O3A C15A 117.2(3) . . ?
C7A N00A C8A 124.1(3) . . ?
C7A N00A Te1 113.3(2) . . ?
C8A N00A Te1 120.9(2) . . ?
C7 N1 C8 123.9(3) . . ?
C7 N1 Te1 114.1(2) . . ?
C8 N1 Te1 120.6(2) . . ?
C2 C1 C6 120.3(4) . . ?
C2 C1 Te1 126.6(3) . . ?
C6 C1 Te1 113.1(3) . . ?
C2A C1A C6A 120.6(4) . . ?
C2A C1A Te1 126.5(3) . . ?
C6A C1A Te1 112.9(3) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C1A C2A C3A 120.2(4) . . ?
C1A C2A H2A 119.9 . . ?
C3A C2A H2A 119.9 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2A C3A C4A 118.8(4) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A H3A 120.6 . . ?
O2 C4 C3 124.2(4) . . ?
O2 C4 C5 115.8(4) . . ?
C3 C4 C5 120.0(4) . . ?
O2A C4A C5A 114.7(4) . . ?
O2A C4A C3A 124.3(4) . . ?
C5A C4A C3A 121.1(4) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6A C5A C4A 119.1(4) . . ?
C6A C5A H5A 120.4 . . ?
C4A C5A H5A 120.4 . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C7 120.7(4) . . ?
C1 C6 C7 119.8(3) . . ?
C5A C6A C1A 120.2(4) . . ?
C5A C6A C7A 120.3(3) . . ?
C1A C6A C7A 119.5(3) . . ?
O1 C7 N1 127.3(4) . . ?
O1 C7 C6 119.8(4) . . ?
N1 C7 C6 112.9(3) . . ?
O1A C7A N00A 127.6(4) . . ?
O1A C7A C6A 119.3(3) . . ?
N00A C7A C6A 113.1(3) . . ?
C13 C8 C9 117.5(4) . . ?
C13 C8 N1 118.6(3) . . ?
C9 C8 N1 123.9(3) . . ?
C13A C8A C9A 117.0(4) . . ?
C13A C8A N00A 117.8(3) . . ?
C9A C8A N00A 125.2(4) . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10A C9A C8A 121.5(4) . . ?
C10A C9A H9A 119.2 . . ?
C8A C9A H9A 119.2 . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C9A C10A C11A 120.4(4) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
O3 C11 C12 125.0(4) . . ?
O3 C11 C10 116.1(4) . . ?
C12 C11 C10 118.8(4) . . ?
O3A C11A C12A 124.0(4) . . ?
O3A C11A C10A 116.6(4) . . ?
C12A C11A C10A 119.4(4) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C11A C12A C13A 120.0(4) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C8 C13 C12 122.6(4) . . ?
C8 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C8A C13A C12A 121.6(4) . . ?
C8A C13A H13A 119.2 . . ?
C12A C13A H13A 119.2 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2A C14A H14D 109.5 . . ?
O2A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
O2A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3A C15A H15D 109.5 . . ?
O3A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
O3A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
O1SA S1S C1S 110.3(7) . . ?
O1SB S1S C1S 94.7(14) . . ?
O1SA S1S C2S 107.5(4) . . ?
O1SB S1S C2S 104.4(12) . . ?
C1S S1S C2S 98.0(2) . . ?
S1S C1S H1SA 109.5 . . ?
S1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
S1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1S C2S H2SA 109.5 . . ?
S1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
S1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O3S S2S C5S 103.6(8) . . ?
O3S S2S C6S 99.4(10) . . ?
C5S S2S C6S 96.3(9) . . ?
S2S C5S H5SA 109.5 . . ?
S2S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
S2S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
S2S C6S H6SA 109.5 . . ?
S2S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
S2S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O2S S3S C4S 97.0(9) . . ?
O2S S3S C3S 101.7(14) . . ?
C4S S3S C3S 95.4(11) . . ?
S3S C3S H3SA 109.5 . . ?
S3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
S3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
S3S C4S H4SA 109.5 . . ?
S3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
S3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
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 2.093(4) . ?
Te1 C1 2.098(4) . ?
Te1 N00A 2.204(3) . ?
Te1 N1 2.224(3) . ?
O1 C7 1.233(4) . ?
O1A C7A 1.243(4) . ?
O2 C4 1.359(5) . ?
O2 C14 1.421(5) . ?
O2A C4A 1.359(5) . ?
O2A C14A 1.436(5) . ?
O3 C11 1.375(5) . ?
O3 C15 1.442(5) . ?
O3A C11A 1.371(5) . ?
O3A C15A 1.436(5) . ?
N00A C7A 1.353(5) . ?
N00A C8A 1.430(5) . ?
N1 C7 1.356(5) . ?
N1 C8 1.434(5) . ?
C1 C2 1.373(6) . ?
C1 C6 1.406(5) . ?
C1A C2A 1.380(5) . ?
C1A C6A 1.390(5) . ?
C2 C3 1.392(6) . ?
C2 H2 0.9500 . ?
C2A C3A 1.395(6) . ?
C2A H2A 0.9500 . ?
C3 C4 1.391(6) . ?
C3 H3 0.9500 . ?
C3A C4A 1.399(6) . ?
C3A H3A 0.9500 . ?
C4 C5 1.394(6) . ?
C4A C5A 1.394(6) . ?
C5 C6 1.368(6) . ?
C5 H5 0.9500 . ?
C5A C6A 1.385(5) . ?
C5A H5A 0.9500 . ?
C6 C7 1.496(5) . ?
C6A C7A 1.499(5) . ?
C8 C13 1.378(5) . ?
C8 C9 1.401(5) . ?
C8A C13A 1.389(6) . ?
C8A C9A 1.402(5) . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C9A C10A 1.379(6) . ?
C9A H9A 0.9500 . ?
C10 C11 1.390(6) . ?
C10 H10 0.9500 . ?
C10A C11A 1.383(6) . ?
C10A H10A 0.9500 . ?
C11 C12 1.378(6) . ?
C11A C12A 1.376(6) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9500 . ?
C12A C13A 1.395(6) . ?
C12A H12A 0.9500 . ?
C13 H13 0.9500 . ?
C13A H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
S1S O1SA 1.451(7) . ?
S1S O1SB 1.65(3) . ?
S1S C1S 1.776(5) . ?
S1S C2S 1.774(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
S2S O3S 1.603(9) . ?
S2S C5S 1.791(10) . ?
S2S C6S 1.793(15) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
S3S O2S 1.617(10) . ?
S3S C4S 1.810(12) . ?
S3S C3S 1.814(19) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
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
_geom_hbond_publ_flag
C3A H3A O3S^a 0.95 2.45 3.369(10) 163.4 2_655 yes
C3A H3A O2S^b 0.95 2.61 3.544(14) 169.6 2_655 yes
C9 H9 O1 0.95 2.21 2.829(5) 121.8 . yes
C9A H9A O1A 0.95 2.24 2.865(5) 122.4 . yes
C10 H10 S2S^a 0.95 2.98 3.793(5) 143.9 3 yes
C12A H12A S1S 0.95 3.02 3.837(4) 145.5 7_666 yes
C13 H13 O1A 0.95 2.37 3.306(5) 167.9 7_656 yes
C13A H13A O1 0.95 2.38 3.301(5) 162.6 7_666 yes
C14 H14B O1A 0.98 2.50 2.994(5) 110.9 5_666 yes
C14A H14D O3 0.98 2.50 3.064(5) 116.3 4_645 yes
C15 H15A O1SA^a 0.98 2.45 3.363(9) 154.3 4_645 yes
C15 H15A O1SB^b 0.98 2.60 3.49(3) 150.7 4_645 yes
C15A H15D O2S^b 0.98 2.54 3.300(19) 134.7 5_666 yes
C2S H2SA O2A 0.98 2.42 3.391(6) 173.6 1_565 yes
C2S H2SB O1 0.98 2.43 3.315(6) 149.6 . yes
C2S H2SC O1SB^b 0.98 2.47 3.45(4) 173.4 2_655 yes
C5S^a H5SC^a O1SA^a 0.98 2.42 3.31(2) 149.6 2_655 yes
C6S^a H6SA^a O3 0.98 2.53 3.50(3) 168.2 3_445 yes
C4S^b H4SA^b O1SB^b 0.98 2.26 3.14(4) 149.3 2_655 yes
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 -0.4(6) . . . . ?
Te1 C1 C2 C3 176.5(3) . . . . ?
C6A C1A C2A C3A 0.5(6) . . . . ?
Te1 C1A C2A C3A 179.1(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C1A C2A C3A C4A -1.4(6) . . . . ?
C14 O2 C4 C3 0.8(6) . . . . ?
C14 O2 C4 C5 -178.6(4) . . . . ?
C2 C3 C4 O2 -178.6(4) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C14A O2A C4A C5A -173.6(4) . . . . ?
C14A O2A C4A C3A 7.0(6) . . . . ?
C2A C3A C4A O2A -179.8(4) . . . . ?
C2A C3A C4A C5A 0.8(6) . . . . ?
O2 C4 C5 C6 179.2(4) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
O2A C4A C5A C6A -178.7(3) . . . . ?
C3A C4A C5A C6A 0.8(6) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C4 C5 C6 C7 178.7(4) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
Te1 C1 C6 C5 -176.3(3) . . . . ?
C2 C1 C6 C7 -178.4(4) . . . . ?
Te1 C1 C6 C7 4.4(5) . . . . ?
C4A C5A C6A C1A -1.7(6) . . . . ?
C4A C5A C6A C7A 178.2(4) . . . . ?
C2A C1A C6A C5A 1.1(6) . . . . ?
Te1 C1A C6A C5A -177.7(3) . . . . ?
C2A C1A C6A C7A -178.8(3) . . . . ?
Te1 C1A C6A C7A 2.4(5) . . . . ?
C8 N1 C7 O1 0.2(6) . . . . ?
Te1 N1 C7 O1 166.6(3) . . . . ?
C8 N1 C7 C6 179.4(3) . . . . ?
Te1 N1 C7 C6 -14.3(4) . . . . ?
C5 C6 C7 O1 7.0(6) . . . . ?
C1 C6 C7 O1 -173.7(3) . . . . ?
C5 C6 C7 N1 -172.2(4) . . . . ?
C1 C6 C7 N1 7.1(5) . . . . ?
C8A N00A C7A O1A -1.8(6) . . . . ?
Te1 N00A C7A O1A 163.1(3) . . . . ?
C8A N00A C7A C6A 177.6(3) . . . . ?
Te1 N00A C7A C6A -17.4(4) . . . . ?
C5A C6A C7A O1A 10.1(5) . . . . ?
C1A C6A C7A O1A -169.9(3) . . . . ?
C5A C6A C7A N00A -169.4(3) . . . . ?
C1A C6A C7A N00A 10.6(5) . . . . ?
C7 N1 C8 C13 171.0(4) . . . . ?
Te1 N1 C8 C13 5.6(5) . . . . ?
C7 N1 C8 C9 -11.3(6) . . . . ?
Te1 N1 C8 C9 -176.8(3) . . . . ?
C7A N00A C8A C13A 174.6(4) . . . . ?
Te1 N00A C8A C13A 10.8(5) . . . . ?
C7A N00A C8A C9A -9.0(6) . . . . ?
Te1 N00A C8A C9A -172.9(3) . . . . ?
C13 C8 C9 C10 -1.8(6) . . . . ?
N1 C8 C9 C10 -179.5(4) . . . . ?
C13A C8A C9A C10A -0.8(6) . . . . ?
N00A C8A C9A C10A -177.1(4) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C8A C9A C10A C11A -0.5(7) . . . . ?
C15 O3 C11 C12 7.4(6) . . . . ?
C15 O3 C11 C10 -173.3(4) . . . . ?
C9 C10 C11 O3 -176.9(4) . . . . ?
C9 C10 C11 C12 2.4(6) . . . . ?
C15A O3A C11A C12A 2.9(6) . . . . ?
C15A O3A C11A C10A -175.7(4) . . . . ?
C9A C10A C11A O3A -179.5(4) . . . . ?
C9A C10A C11A C12A 1.8(7) . . . . ?
O3 C11 C12 C13 177.0(4) . . . . ?
C10 C11 C12 C13 -2.2(6) . . . . ?
O3A C11A C12A C13A 179.6(4) . . . . ?
C10A C11A C12A C13A -1.8(6) . . . . ?
C9 C8 C13 C12 2.1(6) . . . . ?
N1 C8 C13 C12 179.9(4) . . . . ?
C11 C12 C13 C8 -0.1(6) . . . . ?
C9A C8A C13A C12A 0.8(6) . . . . ?
N00A C8A C13A C12A 177.4(4) . . . . ?
C11A C12A C13A C8A 0.5(7) . . . . ?
