#------------------------------------------------------------------------------
#$Date: 2024-10-06 12:06:25 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063389.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_7063389
loop_
_publ_author_name
'Petrov, Pavel A.'
'Filippova, Elizaveta A.'
'Sukhikh, Taisiya S.'
'Sheven, Dmitriy G.'
'Novikov, Alexander S.'
_publ_section_title
;
 Adducts of a sterically hindered tellurium(iv) catecholate with diimines
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15483
_journal_page_last               15492
_journal_paper_doi               10.1039/D4NJ02469A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         '2(C28 H40 O4 Te), 2(C12 H8 N2), C7 H8'
_chemical_formula_sum            'C87 H104 N4 O8 Te2'
_chemical_formula_weight         1588.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-24
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2024-07-25 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                107.420(4)
_cell_angle_beta                 108.898(3)
_cell_angle_gamma                98.439(4)
_cell_formula_units_Z            1
_cell_length_a                   10.5866(11)
_cell_length_b                   13.8449(13)
_cell_length_c                   15.3756(15)
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.52
_cell_volume                     1958.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.608
_diffrn_reflns_theta_min         2.280
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1537 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.9370.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       prism
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         10687
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0275P)²+0.3128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9465
_reflns_number_total             10687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02469a3.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7063385--7063390.cif.'
_cod_database_code               7063389
_shelx_shelxl_version_number     2014/7
_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   0.931
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Restrained distances
 C2S-C3S \\sim C3S-C4S \\sim C4S-C5S \\sim C5S-C6S \\sim C6S-C7S \\sim C7S-C2S
 with sigma of 0.02
2. Restrained planarity
 C2S, C3S, C4S, C5S, C6S, C7S, C1S
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C2S \\sim C3S \\sim C4S \\sim C5S \\sim C6S \\sim C7S \\sim C1S: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Others
 Fixed Sof: C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) C3S(0.5) H3S(0.5)
 C4S(0.5) H4S(0.5) C5S(0.5) H5S(0.5) C6S(0.5) H6S(0.5) C7S(0.5) H7S(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C4(H4), C29(H29), C5(H5), C36(H36), C40(H40), C31(H31),
 C30(H30), C39(H39), C38(H38), C37(H37), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S),
  C7S(H7S)
5.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C14(H14A,
 H14B,H14C), C1S(H1SA,H1SB,H1SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.10335(2) 0.59119(2) 0.63090(2) 0.02062(4) Uani 1 1 d . . . . .
O4 O 0.05296(13) 0.73096(10) 0.65476(9) 0.0238(3) Uani 1 1 d . . . . .
O1 O 0.29446(13) 0.67510(9) 0.70516(9) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.18755(13) 0.48068(9) 0.67156(9) 0.0233(3) Uani 1 1 d . . . . .
O3 O 0.06310(13) 0.60730(9) 0.74983(9) 0.0224(3) Uani 1 1 d . . . . .
N1 N 0.14247(18) 0.67282(14) 0.48555(12) 0.0315(4) Uani 1 1 d . . . . .
N2 N 0.23152(17) 0.49756(13) 0.48844(13) 0.0299(4) Uani 1 1 d . . . . .
C3 C 0.38394(19) 0.47199(14) 0.80301(13) 0.0235(4) Uani 1 1 d . . . . .
C19 C 0.0334(2) 0.83643(15) 0.92847(14) 0.0268(4) Uani 1 1 d . . . . .
H19 H 0.0305 0.8610 0.9923 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0231(2) 0.90221(15) 0.87561(14) 0.0275(4) Uani 1 1 d . . . . .
H18 H 0.0120 0.9698 0.9043 0.033 Uiso 1 1 calc R U . . .
C6 C 0.50005(19) 0.69099(14) 0.84275(14) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.37386(19) 0.63121(14) 0.76606(13) 0.0215(4) Uani 1 1 d . . . . .
C15 C 0.05071(18) 0.70552(13) 0.79718(13) 0.0202(3) Uani 1 1 d . . . . .
C16 C 0.04414(18) 0.77212(14) 0.74448(13) 0.0219(4) Uani 1 1 d . . . . .
C20 C 0.04788(19) 0.73538(14) 0.89141(13) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.31508(18) 0.52512(14) 0.74676(13) 0.0214(4) Uani 1 1 d . . . . .
C17 C 0.02827(19) 0.87355(14) 0.78238(14) 0.0233(4) Uani 1 1 d . . . . .
C4 C 0.5130(2) 0.53107(16) 0.87745(14) 0.0283(4) Uani 1 1 d . . . . .
H4 H 0.5652 0.4979 0.9165 0.034 Uiso 1 1 calc R U . . .
C23 C -0.1041(2) 0.89459(16) 0.62462(15) 0.0354(5) Uani 1 1 d . . . . .
H23A H -0.0964 0.8255 0.5890 0.053 Uiso 1 1 calc R U . . .
H23B H -0.1043 0.9388 0.5853 0.053 Uiso 1 1 calc R U . . .
H23C H -0.1905 0.8862 0.6356 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0613(2) 0.66277(15) 0.94972(14) 0.0267(4) Uani 1 1 d . . . . .
C7 C 0.3182(2) 0.35782(15) 0.78630(15) 0.0292(4) Uani 1 1 d . . . . .
C22 C -0.0036(3) 1.05097(16) 0.78031(17) 0.0429(6) Uani 1 1 d . . . . .
H22A H -0.0915 1.0364 0.7887 0.064 Uiso 1 1 calc R U . . .
H22B H -0.0070 1.0965 0.7420 0.064 Uiso 1 1 calc R U . . .
H22C H 0.0726 1.0862 0.8454 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2022(2) 0.63778(18) 0.96896(16) 0.0354(5) Uani 1 1 d . . . . .
H28A H 0.2091 0.6031 0.9057 0.053 Uiso 1 1 calc R U . . .
H28B H 0.2105 0.5911 1.0063 0.053 Uiso 1 1 calc R U . . .
H28C H 0.2768 0.7032 1.0072 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2176(2) 0.64012(16) 0.43079(14) 0.0295(4) Uani 1 1 d . . . . .
C26 C -0.0583(2) 0.56128(16) 0.89048(17) 0.0371(5) Uani 1 1 d . . . . .
H26A H -0.1471 0.5789 0.8785 0.056 Uiso 1 1 calc R U . . .
H26B H -0.0513 0.5150 0.9282 0.056 Uiso 1 1 calc R U . . .
H26C H -0.0525 0.5253 0.8270 0.056 Uiso 1 1 calc R U . . .
C27 C 0.0526(3) 0.71388(18) 1.05013(16) 0.0398(5) Uani 1 1 d . . . . .
H27A H 0.1300 0.7773 1.0904 0.060 Uiso 1 1 calc R U . . .
H27B H 0.0575 0.6642 1.0843 0.060 Uiso 1 1 calc R U . . .
H27C H -0.0353 0.7328 1.0399 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2509(2) 0.69416(19) 0.37298(16) 0.0386(5) Uani 1 1 d . . . . .
C8 C 0.1944(2) 0.35593(17) 0.81756(18) 0.0386(5) Uani 1 1 d . . . . .
H8A H 0.1522 0.2838 0.8083 0.058 Uiso 1 1 calc R U . . .
H8B H 0.1256 0.3816 0.7769 0.058 Uiso 1 1 calc R U . . .
H8C H 0.2262 0.4012 0.8874 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2693(2) 0.28549(15) 0.67727(16) 0.0341(5) Uani 1 1 d . . . . .
H9A H 0.2331 0.2128 0.6696 0.051 Uiso 1 1 calc R U . . .
H9B H 0.3476 0.2901 0.6565 0.051 Uiso 1 1 calc R U . . .
H9C H 0.1961 0.3075 0.6361 0.051 Uiso 1 1 calc R U . . .
C29 C 0.0980(2) 0.75604(19) 0.48138(16) 0.0389(5) Uani 1 1 d . . . . .
H29 H 0.0438 0.7780 0.5182 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5541(2) 0.80964(15) 0.86867(16) 0.0316(4) Uani 1 1 d . . . . .
C34 C 0.26402(19) 0.54766(16) 0.43225(14) 0.0293(4) Uani 1 1 d . . . . .
C10 C 0.4218(3) 0.31305(18) 0.84787(17) 0.0400(5) Uani 1 1 d . . . . .
H10A H 0.4531 0.3559 0.9183 0.060 Uiso 1 1 calc R U . . .
H10B H 0.5018 0.3142 0.8289 0.060 Uiso 1 1 calc R U . . .
H10C H 0.3767 0.2405 0.8356 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5689(2) 0.63659(16) 0.89709(15) 0.0296(4) Uani 1 1 d . . . . .
H5 H 0.6570 0.6727 0.9494 0.036 Uiso 1 1 calc R U . . .
C21 C 0.0200(2) 0.94694(15) 0.72496(15) 0.0292(4) Uani 1 1 d . . . . .
C36 C 0.3815(2) 0.42082(17) 0.37599(17) 0.0432(6) Uani 1 1 d . . . . .
H36 H 0.4328 0.3945 0.3381 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6872(2) 0.85875(19) 0.96260(19) 0.0479(6) Uani 1 1 d . . . . .
H12A H 0.7595 0.8257 0.9522 0.072 Uiso 1 1 calc R U . . .
H12B H 0.6691 0.8476 1.0180 0.072 Uiso 1 1 calc R U . . .
H12C H 0.7181 0.9343 0.9777 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1564(2) 0.97280(18) 0.71083(18) 0.0414(5) Uani 1 1 d . . . . .
H24A H 0.2325 1.0111 0.7756 0.062 Uiso 1 1 calc R U . . .
H24B H 0.1488 1.0163 0.6705 0.062 Uiso 1 1 calc R U . . .
H24C H 0.1748 0.9074 0.6774 0.062 Uiso 1 1 calc R U . . .
C40 C 0.3736(2) 0.5702(2) 0.31837(18) 0.0461(6) Uani 1 1 d . . . . .
H40 H 0.4265 0.5470 0.2807 0.055 Uiso 1 1 calc R U . . .
C35 C 0.3407(2) 0.51219(17) 0.37478(16) 0.0359(5) Uani 1 1 d . . . . .
C13 C 0.4445(2) 0.86549(17) 0.88881(19) 0.0458(6) Uani 1 1 d . . . . .
H13A H 0.4816 0.9416 0.9101 0.069 Uiso 1 1 calc R U . . .
H13B H 0.4220 0.8497 0.9410 0.069 Uiso 1 1 calc R U . . .
H13C H 0.3605 0.8405 0.8281 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2027(3) 0.7833(2) 0.37237(18) 0.0458(6) Uani 1 1 d . . . . .
H31 H 0.2237 0.8218 0.3347 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1259(3) 0.8142(2) 0.42585(18) 0.0451(6) Uani 1 1 d . . . . .
H30 H 0.0919 0.8740 0.4257 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3314(3) 0.6566(2) 0.31772(18) 0.0475(6) Uani 1 1 d . . . . .
H39 H 0.3553 0.6937 0.2799 0.057 Uiso 1 1 calc R U . . .
C38 C 0.2728(2) 0.41148(16) 0.48779(17) 0.0361(5) Uani 1 1 d . . . . .
H38 H 0.2508 0.3760 0.5273 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3476(2) 0.36992(17) 0.43150(19) 0.0431(6) Uani 1 1 d . . . . .
H37 H 0.3738 0.3074 0.4324 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5852(3) 0.82893(17) 0.78386(18) 0.0444(6) Uani 1 1 d . . . . .
H14A H 0.6577 0.7960 0.7738 0.067 Uiso 1 1 calc R U . . .
H14B H 0.6168 0.9047 0.8004 0.067 Uiso 1 1 calc R U . . .
H14C H 0.5009 0.7984 0.7231 0.067 Uiso 1 1 calc R U . . .
C1S C 0.5370(12) 0.9634(11) 0.3440(7) 0.111(4) Uani 0.5 1 d . U P A -1
H1SA H 0.6113 0.9284 0.3454 0.167 Uiso 0.5 1 calc R U P A -1
H1SB H 0.5646 1.0319 0.3396 0.167 Uiso 0.5 1 calc R U P A -1
H1SC H 0.4522 0.9198 0.2864 0.167 Uiso 0.5 1 calc R U P A -1
C2S C 0.5108(6) 0.9786(5) 0.4364(6) 0.068(2) Uani 0.5 1 d D U P A -1
C3S C 0.5469(11) 0.9135(6) 0.4855(6) 0.057(2) Uani 0.5 1 d D U P A -1
H3S H 0.5884 0.8610 0.4608 0.069 Uiso 0.5 1 calc R U P A -1
C4S C 0.5233(7) 0.9232(6) 0.5734(5) 0.0648(18) Uani 0.5 1 d D U P A -1
H4S H 0.5513 0.8784 0.6080 0.078 Uiso 0.5 1 calc R U P A -1
C5S C 0.4623(11) 0.9945(10) 0.6070(8) 0.105(4) Uani 0.5 1 d D U P A -1
H5S H 0.4440 0.9998 0.6646 0.126 Uiso 0.5 1 calc R U P A -1
C6S C 0.4250(10) 1.0621(8) 0.5571(10) 0.139(7) Uani 0.5 1 d D U P A -1
H6S H 0.3840 1.1151 0.5817 0.167 Uiso 0.5 1 calc R U P A -1
C7S C 0.4483(11) 1.0512(7) 0.4727(11) 0.092(5) Uani 0.5 1 d D U P A -1
H7S H 0.4198 1.0958 0.4380 0.110 Uiso 0.5 1 calc R U P A -1
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'
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
O1 Te1 O4 86.07(5) . . ?
O1 Te1 O2 81.13(5) . . ?
O1 Te1 O3 93.93(5) . . ?
O2 Te1 O4 155.25(5) . . ?
O3 Te1 O4 79.21(5) . . ?
O3 Te1 O2 80.63(5) . . ?
C16 O4 Te1 113.63(11) . . ?
C1 O1 Te1 113.10(10) . . ?
C2 O2 Te1 111.48(10) . . ?
C15 O3 Te1 115.34(10) . . ?
C29 N1 C33 117.80(18) . . ?
C38 N2 C34 117.74(18) . . ?
C2 C3 C7 121.90(17) . . ?
C4 C3 C2 115.28(17) . . ?
C4 C3 C7 122.77(17) . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C20 122.41(17) . . ?
C20 C19 H19 118.8 . . ?
C19 C18 H18 118.6 . . ?
C19 C18 C17 122.78(17) . . ?
C17 C18 H18 118.6 . . ?
C1 C6 C11 121.99(17) . . ?
C1 C6 C5 114.85(17) . . ?
C5 C6 C11 123.07(17) . . ?
O1 C1 C2 115.54(16) . . ?
C6 C1 O1 121.08(16) . . ?
C6 C1 C2 123.34(17) . . ?
O3 C15 C16 115.01(15) . . ?
O3 C15 C20 122.01(15) . . ?
C16 C15 C20 122.97(16) . . ?
O4 C16 C15 114.97(15) . . ?
O4 C16 C17 123.69(16) . . ?
C15 C16 C17 121.34(16) . . ?
C19 C20 C25 122.79(16) . . ?
C15 C20 C19 115.06(16) . . ?
C15 C20 C25 122.15(16) . . ?
O2 C2 C3 123.70(16) . . ?
O2 C2 C1 115.09(16) . . ?
C3 C2 C1 121.21(17) . . ?
C18 C17 C16 115.40(16) . . ?
C18 C17 C21 122.81(17) . . ?
C16 C17 C21 121.78(17) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 122.96(18) . . ?
C5 C4 H4 118.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C20 C25 C28 109.60(16) . . ?
C20 C25 C26 109.14(16) . . ?
C20 C25 C27 111.60(16) . . ?
C28 C25 C26 110.71(17) . . ?
C27 C25 C28 107.94(17) . . ?
C27 C25 C26 107.85(17) . . ?
C8 C7 C3 108.46(16) . . ?
C8 C7 C9 109.71(18) . . ?
C8 C7 C10 108.65(18) . . ?
C9 C7 C3 111.35(16) . . ?
C9 C7 C10 107.06(17) . . ?
C10 C7 C3 111.57(18) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C33 C32 121.9(2) . . ?
N1 C33 C34 118.67(18) . . ?
C32 C33 C34 119.39(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C32 C39 119.4(2) . . ?
C31 C32 C33 117.9(2) . . ?
C31 C32 C39 122.7(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C29 H29 118.0 . . ?
N1 C29 C30 124.0(2) . . ?
C30 C29 H29 118.0 . . ?
C6 C11 C13 109.44(17) . . ?
C12 C11 C6 111.42(18) . . ?
C12 C11 C13 107.23(19) . . ?
C14 C11 C6 110.22(17) . . ?
C14 C11 C12 108.28(19) . . ?
C14 C11 C13 110.2(2) . . ?
N2 C34 C33 118.34(17) . . ?
N2 C34 C35 122.5(2) . . ?
C35 C34 C33 119.21(19) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C5 C4 122.28(18) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C17 C21 C23 109.53(16) . . ?
C17 C21 C22 111.56(17) . . ?
C17 C21 C24 109.57(17) . . ?
C23 C21 C22 106.94(17) . . ?
C24 C21 C23 111.10(18) . . ?
C24 C21 C22 108.12(18) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C35 121.2(2) . . ?
C34 C35 C40 119.5(2) . . ?
C36 C35 C34 117.8(2) . . ?
C36 C35 C40 122.7(2) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.7(2) . . ?
C30 C31 H31 120.1 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(2) . . ?
C31 C30 H30 120.7 . . ?
C32 C39 H39 119.4 . . ?
C40 C39 C32 121.3(2) . . ?
C40 C39 H39 119.4 . . ?
N2 C38 H38 118.3 . . ?
N2 C38 C37 123.4(2) . . ?
C37 C38 H38 118.3 . . ?
C36 C37 C38 118.8(2) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C3S C2S C1S 118.1(9) . . ?
C3S C2S C7S 117.9(9) . . ?
C7S C2S C1S 124.0(9) . . ?
C2S C3S H3S 119.6 . . ?
C2S C3S C4S 120.8(10) . . ?
C4S C3S H3S 119.6 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S C3S 120.0(10) . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.2 . . ?
C4S C5S C6S 119.6(11) . . ?
C6S C5S H5S 120.2 . . ?
C5S C6S H6S 120.3 . . ?
C7S C6S C5S 119.4(11) . . ?
C7S C6S H6S 120.3 . . ?
C2S C7S C6S 122.3(10) . . ?
C2S C7S H7S 118.8 . . ?
C6S C7S H7S 118.8 . . ?
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 O4 2.0417(13) . ?
Te1 O1 1.9407(12) . ?
Te1 O2 2.0342(13) . ?
Te1 O3 1.9657(12) . ?
O4 C16 1.366(2) . ?
O1 C1 1.391(2) . ?
O2 C2 1.363(2) . ?
O3 C15 1.385(2) . ?
N1 C33 1.363(3) . ?
N1 C29 1.318(3) . ?
N2 C34 1.352(3) . ?
N2 C38 1.327(3) . ?
C3 C2 1.397(3) . ?
C3 C4 1.394(3) . ?
C3 C7 1.538(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(3) . ?
C19 C20 1.396(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(3) . ?
C6 C1 1.389(3) . ?
C6 C11 1.539(3) . ?
C6 C5 1.393(3) . ?
C1 C2 1.408(2) . ?
C15 C16 1.393(2) . ?
C15 C20 1.394(2) . ?
C16 C17 1.408(2) . ?
C20 C25 1.528(3) . ?
C17 C21 1.527(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C21 1.539(3) . ?
C25 C28 1.536(3) . ?
C25 C26 1.540(3) . ?
C25 C27 1.533(3) . ?
C7 C8 1.535(3) . ?
C7 C9 1.537(3) . ?
C7 C10 1.537(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.540(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 C32 1.414(3) . ?
C33 C34 1.440(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C32 C31 1.404(4) . ?
C32 C39 1.433(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.404(3) . ?
C11 C12 1.532(3) . ?
C11 C13 1.547(3) . ?
C11 C14 1.530(3) . ?
C34 C35 1.415(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 H5 0.9500 . ?
C21 C24 1.536(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.399(3) . ?
C36 C37 1.356(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C35 1.432(3) . ?
C40 C39 1.339(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.358(3) . ?
C30 H30 0.9500 . ?
C39 H39 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.409(3) . ?
C37 H37 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.494(12) . ?
C2S C3S 1.360(10) . ?
C2S C7S 1.364(10) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.425(11) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.326(10) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.402(12) . ?
C6S H6S 0.9500 . ?
C6S C7S 1.367(12) . ?
C7S H7S 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 C16 C15 -8.92(19) . . . . ?
Te1 O4 C16 C17 171.65(14) . . . . ?
Te1 O1 C1 C6 -162.98(14) . . . . ?
Te1 O1 C1 C2 14.68(19) . . . . ?
Te1 O2 C2 C3 166.11(14) . . . . ?
Te1 O2 C2 C1 -12.79(18) . . . . ?
Te1 O3 C15 C16 10.85(19) . . . . ?
Te1 O3 C15 C20 -167.95(13) . . . . ?
O4 C16 C17 C18 -179.18(17) . . . . ?
O4 C16 C17 C21 -0.2(3) . . . . ?
O1 C1 C2 O2 -0.7(2) . . . . ?
O1 C1 C2 C3 -179.63(15) . . . . ?
O3 C15 C16 O4 -0.9(2) . . . . ?
O3 C15 C16 C17 178.52(16) . . . . ?
O3 C15 C20 C19 -179.32(16) . . . . ?
O3 C15 C20 C25 1.3(3) . . . . ?
N1 C33 C32 C31 -0.7(3) . . . . ?
N1 C33 C32 C39 179.4(2) . . . . ?
N1 C33 C34 N2 -0.3(3) . . . . ?
N1 C33 C34 C35 179.24(18) . . . . ?
N1 C29 C30 C31 0.4(4) . . . . ?
N2 C34 C35 C36 1.0(3) . . . . ?
N2 C34 C35 C40 -178.86(19) . . . . ?
N2 C38 C37 C36 1.0(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C19 C18 C17 C16 0.3(3) . . . . ?
C19 C18 C17 C21 -178.66(19) . . . . ?
C19 C20 C25 C28 -117.9(2) . . . . ?
C19 C20 C25 C26 120.7(2) . . . . ?
C19 C20 C25 C27 1.6(3) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C18 C19 C20 C25 179.16(19) . . . . ?
C18 C17 C21 C23 -121.8(2) . . . . ?
C18 C17 C21 C22 -3.6(3) . . . . ?
C18 C17 C21 C24 116.1(2) . . . . ?
C6 C1 C2 O2 176.89(16) . . . . ?
C6 C1 C2 C3 -2.0(3) . . . . ?
C1 C6 C11 C12 173.87(19) . . . . ?
C1 C6 C11 C13 55.5(3) . . . . ?
C1 C6 C11 C14 -65.9(2) . . . . ?
C1 C6 C5 C4 -1.7(3) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
C15 C16 C17 C21 -179.59(17) . . . . ?
C15 C20 C25 C28 61.4(2) . . . . ?
C15 C20 C25 C26 -60.0(2) . . . . ?
C15 C20 C25 C27 -179.07(18) . . . . ?
C16 C15 C20 C19 2.0(3) . . . . ?
C16 C15 C20 C25 -177.39(17) . . . . ?
C16 C17 C21 C23 59.3(2) . . . . ?
C16 C17 C21 C22 177.52(18) . . . . ?
C16 C17 C21 C24 -62.8(2) . . . . ?
C20 C19 C18 C17 -0.9(3) . . . . ?
C20 C15 C16 O4 177.87(16) . . . . ?
C20 C15 C16 C17 -2.7(3) . . . . ?
C2 C3 C4 C5 1.8(3) . . . . ?
C2 C3 C7 C8 -67.8(2) . . . . ?
C2 C3 C7 C9 53.0(2) . . . . ?
C2 C3 C7 C10 172.55(17) . . . . ?
C4 C3 C2 O2 -179.35(16) . . . . ?
C4 C3 C2 C1 -0.5(3) . . . . ?
C4 C3 C7 C8 109.5(2) . . . . ?
C4 C3 C7 C9 -129.7(2) . . . . ?
C4 C3 C7 C10 -10.2(3) . . . . ?
C7 C3 C2 O2 -1.9(3) . . . . ?
C7 C3 C2 C1 176.96(16) . . . . ?
C7 C3 C4 C5 -175.62(18) . . . . ?
C33 N1 C29 C30 -1.5(3) . . . . ?
C33 C32 C31 C30 -0.4(3) . . . . ?
C33 C32 C39 C40 1.2(4) . . . . ?
C33 C34 C35 C36 -178.56(18) . . . . ?
C33 C34 C35 C40 1.6(3) . . . . ?
C32 C33 C34 N2 179.69(18) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C32 C31 C30 C29 0.6(4) . . . . ?
C29 N1 C33 C32 1.6(3) . . . . ?
C29 N1 C33 C34 -178.37(19) . . . . ?
C11 C6 C1 O1 4.0(3) . . . . ?
C11 C6 C1 C2 -173.44(17) . . . . ?
C11 C6 C5 C4 174.74(18) . . . . ?
C34 N2 C38 C37 -0.3(3) . . . . ?
C34 C33 C32 C31 179.3(2) . . . . ?
C34 C33 C32 C39 -0.6(3) . . . . ?
C5 C6 C1 O1 -179.45(16) . . . . ?
C5 C6 C1 C2 3.1(3) . . . . ?
C5 C6 C11 C12 -2.4(3) . . . . ?
C5 C6 C11 C13 -120.8(2) . . . . ?
C5 C6 C11 C14 117.9(2) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C35 C40 C39 C32 -0.3(4) . . . . ?
C31 C32 C39 C40 -178.7(2) . . . . ?
C39 C32 C31 C30 179.5(2) . . . . ?
C39 C40 C35 C34 -1.1(3) . . . . ?
C39 C40 C35 C36 179.1(2) . . . . ?
C38 N2 C34 C33 178.86(18) . . . . ?
C38 N2 C34 C35 -0.7(3) . . . . ?
C37 C36 C35 C34 -0.2(3) . . . . ?
C37 C36 C35 C40 179.6(2) . . . . ?
C1S C2S C3S C4S -179.3(7) . . . . ?
C1S C2S C7S C6S 179.4(9) . . . . ?
C2S C3S C4S C5S 1.7(11) . . . . ?
C3S C2S C7S C6S 1.9(14) . . . . ?
C3S C4S C5S C6S -1.8(14) . . . . ?
C4S C5S C6S C7S 2.1(16) . . . . ?
C5S C6S C7S C2S -2.1(16) . . . . ?
C7S C2S C3S C4S -1.7(11) . . . . ?
