#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:15:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561181.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_1561181
loop_
_publ_author_name
'Wang, Shitao'
'Yan, Chaoxian'
'Zhao, Wenlong'
'Liu, Xiaolan'
'Yuan, Cheng-Shan'
'Zhang, Hao-Li'
'Shao, Xiangfeng'
_publ_section_title
;
 A tellura-Baeyer--Villiger oxidation: one-step transformation of
 tellurophene into chiral tellurinate lactone
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              5811
_journal_page_last               5817
_journal_paper_doi               10.1039/D1SC00397F
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C42 H54 Cl2 O7 Se2 Te'
_chemical_formula_sum            'C42 H54 Cl2 O7 Se2 Te'
_chemical_formula_weight         1027.27
_chemical_name_common            2SeTe-ox-Cl
_chemical_name_systematic        2SeTe-ox-Cl
_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
_audit_creation_date             2020-12-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.116(9)
_cell_angle_beta                 104.058(11)
_cell_angle_gamma                96.560(9)
_cell_formula_units_Z            2
_cell_length_a                   9.902(3)
_cell_length_b                   14.643(4)
_cell_length_c                   16.120(5)
_cell_measurement_reflns_used    8149
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.31
_cell_volume                     2136.4(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.973
_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  0.0597
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18444
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.717
_diffrn_reflns_theta_min         2.162
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1533 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.6804.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.895
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9758
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0792
_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)+(0.1526P)²+1.4719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7011
_reflns_number_total             9758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00397f2.cif
_cod_data_source_block           2SeTe-ox-Cl
_cod_depositor_comments
'Adding full bibliography for 1561180--1561185.cif.'
_cod_original_cell_volume        2136.5(10)
_cod_database_code               1561181
_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   0.783
_shelx_estimated_absorpt_t_min   0.748
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C33
 1.48 with sigma of 0.001
 C34-C32
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O4, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C34(H34A,H34B,
 H34C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C)
;
_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 -0.02238(5) 0.15042(3) 0.52534(3) 0.03880(18) Uani 1 1 d . . . . .
Se1 Se 0.21115(8) 0.55884(5) 0.44076(5) 0.0414(2) Uani 1 1 d . . . . .
Se2 Se 0.65770(9) 0.49212(6) 0.78279(5) 0.0514(2) Uani 1 1 d . . . . .
Cl8 Cl -0.0811(3) 0.25475(15) 0.65507(14) 0.0597(5) Uani 1 1 d . . . . .
Cl1 Cl 0.0614(2) 0.04404(13) 0.40478(13) 0.0507(5) Uani 1 1 d . . . . .
O0AA O -0.1698(5) 0.2299(3) 0.3829(3) 0.0433(12) Uani 1 1 d . . . . .
O7 O -0.1058(6) 0.3841(4) 0.3284(3) 0.0478(13) Uani 1 1 d . . . . .
O3 O 0.5403(6) 0.7164(4) 0.5731(5) 0.0627(17) Uani 1 1 d . . . . .
O4 O 0.7238(7) 0.6779(5) 0.7057(5) 0.0690(16) Uani 1 1 d . U . . .
O5 O 0.5862(6) 0.2989(4) 0.8436(3) 0.0550(15) Uani 1 1 d . . . . .
O6 O 0.3479(7) 0.1524(4) 0.7561(4) 0.0592(16) Uani 1 1 d . . . . .
O007 O 0.1587(6) 0.1538(3) 0.6050(3) 0.0479(13) Uani 1 1 d . . . . .
C1 C 0.0514(8) 0.2712(5) 0.4927(4) 0.0416(16) Uani 1 1 d . . . . .
C2 C -0.0383(7) 0.2918(5) 0.4220(4) 0.0376(14) Uani 1 1 d . . . . .
C3 C -0.0023(8) 0.3737(5) 0.3978(4) 0.0385(15) Uani 1 1 d . . . . .
C4 C 0.1252(8) 0.4371(4) 0.4478(4) 0.0365(14) Uani 1 1 d . . . . .
C5 C 0.2135(7) 0.4156(4) 0.5191(4) 0.0364(14) Uani 1 1 d . . . . .
C6 C 0.1801(8) 0.3318(5) 0.5443(4) 0.0386(15) Uani 1 1 d . . . . .
C7 C 0.2789(8) 0.3173(5) 0.6201(4) 0.0381(15) Uani 1 1 d . . . . .
C8 C 0.2626(8) 0.2350(5) 0.6504(4) 0.0423(16) Uani 1 1 d . . . . .
C9 C 0.3649(9) 0.2315(5) 0.7266(5) 0.0443(17) Uani 1 1 d . . . . .
C10 C 0.4873(8) 0.3034(5) 0.7706(5) 0.0457(17) Uani 1 1 d . . . . .
C11 C 0.5035(8) 0.3826(5) 0.7396(5) 0.0412(15) Uani 1 1 d . . . . .
C12 C 0.4007(8) 0.3876(5) 0.6669(4) 0.0396(15) Uani 1 1 d . . . . .
C13 C 0.4306(8) 0.4718(5) 0.6410(5) 0.0404(15) Uani 1 1 d . . . . .
C14 C 0.5559(8) 0.5361(5) 0.6892(5) 0.0444(16) Uani 1 1 d . . . . .
C15 C 0.5897(9) 0.6184(5) 0.6633(6) 0.056(2) Uani 1 1 d . . . . .
C16 C 0.4940(8) 0.6348(5) 0.5910(6) 0.0467(17) Uani 1 1 d . . . . .
C17 C 0.3668(8) 0.5673(4) 0.5422(5) 0.0396(15) Uani 1 1 d . . . . .
C18 C 0.3402(8) 0.4857(4) 0.5680(4) 0.0387(15) Uani 1 1 d . . . . .
C19 C -0.2018(8) 0.1763(5) 0.2865(5) 0.0452(17) Uani 1 1 d . . . . .
H19A H -0.1855 0.1107 0.2787 0.054 Uiso 1 1 calc R U . . .
H19B H -0.1405 0.2078 0.2598 0.054 Uiso 1 1 calc R U . . .
C20 C -0.3553(8) 0.1740(6) 0.2411(5) 0.0472(18) Uani 1 1 d . . . . .
H20A H -0.3652 0.2375 0.2357 0.057 Uiso 1 1 calc R U . . .
H20B H -0.4130 0.1598 0.2784 0.057 Uiso 1 1 calc R U . . .
C21 C -0.4103(9) 0.0977(7) 0.1468(6) 0.064(2) Uani 1 1 d . . . . .
H21A H -0.4057 0.0339 0.1527 0.077 Uiso 1 1 calc R U . . .
H21B H -0.5091 0.0989 0.1208 0.077 Uiso 1 1 calc R U . . .
C22 C -0.3282(12) 0.1139(9) 0.0842(6) 0.086(4) Uani 1 1 d . . . . .
H22A H -0.3768 0.0721 0.0241 0.129 Uiso 1 1 calc R U . . .
H22B H -0.2354 0.0997 0.1028 0.129 Uiso 1 1 calc R U . . .
H22C H -0.3194 0.1802 0.0853 0.129 Uiso 1 1 calc R U . . .
C23 C -0.0783(9) 0.4586(5) 0.2892(5) 0.0476(18) Uani 1 1 d . . . . .
H23A H 0.0077 0.4547 0.2708 0.057 Uiso 1 1 calc R U . . .
H23B H -0.0666 0.5221 0.3325 0.057 Uiso 1 1 calc R U . . .
C24 C -0.2043(9) 0.4422(5) 0.2085(5) 0.0487(18) Uani 1 1 d . . . . .
H24A H -0.2900 0.4422 0.2275 0.058 Uiso 1 1 calc R U . . .
H24B H -0.2129 0.3791 0.1653 0.058 Uiso 1 1 calc R U . . .
C25 C -0.1909(11) 0.5199(6) 0.1628(6) 0.060(2) Uani 1 1 d . . . . .
H25A H -0.1857 0.5828 0.2053 0.072 Uiso 1 1 calc R U . . .
H25B H -0.1037 0.5214 0.1454 0.072 Uiso 1 1 calc R U . . .
C26 C -0.3159(12) 0.5007(7) 0.0800(6) 0.072(3) Uani 1 1 d . . . . .
H26A H -0.3178 0.4403 0.0363 0.108 Uiso 1 1 calc R U . . .
H26B H -0.3065 0.5522 0.0545 0.108 Uiso 1 1 calc R U . . .
H26C H -0.4025 0.4974 0.0968 0.108 Uiso 1 1 calc R U . . .
C27 C 0.4522(9) 0.7462(5) 0.5067(5) 0.0484(18) Uani 1 1 d . . . . .
H27A H 0.3633 0.7545 0.5202 0.058 Uiso 1 1 calc R U . . .
H27B H 0.4317 0.6978 0.4480 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5303(11) 0.8416(5) 0.5067(6) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.4802 0.8564 0.4538 0.066 Uiso 1 1 calc R U . . .
H28B H 0.6243 0.8339 0.5016 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5453(9) 0.9276(5) 0.5908(5) 0.0502(18) Uani 1 1 d . . . . .
H29A H 0.5831 0.9092 0.6440 0.060 Uiso 1 1 calc R U . . .
H29B H 0.6135 0.9813 0.5919 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4108(9) 0.9607(6) 0.5958(7) 0.058(2) Uani 1 1 d . . . . .
H30A H 0.3779 0.9859 0.5471 0.087 Uiso 1 1 calc R U . . .
H30B H 0.4265 1.0106 0.6522 0.087 Uiso 1 1 calc R U . . .
H30C H 0.3407 0.9071 0.5912 0.087 Uiso 1 1 calc R U . . .
C31 C 0.7202(15) 0.7667(9) 0.7598(10) 0.105(4) Uani 1 1 d . U . . .
H31A H 0.6846 0.7595 0.8091 0.126 Uiso 1 1 calc R U . . .
H31B H 0.6564 0.7975 0.7256 0.126 Uiso 1 1 calc R U . . .
C32 C 0.8689(15) 0.8303(9) 0.7976(10) 0.111(3) Uani 1 1 d D U . . .
H32A H 0.9061 0.8377 0.7489 0.133 Uiso 1 1 calc R U . . .
H32B H 0.9330 0.8016 0.8339 0.133 Uiso 1 1 calc R U . . .
C33 C 0.8524(16) 0.9300(10) 0.8562(12) 0.131(4) Uani 1 1 d D U . . .
H33A H 0.7635 0.9453 0.8277 0.157 Uiso 1 1 calc R U . . .
H33B H 0.8492 0.9263 0.9148 0.157 Uiso 1 1 calc R U . . .
C34 C 0.9711(19) 1.0080(9) 0.8678(14) 0.168(6) Uani 1 1 d D U . . .
H34A H 0.9707 1.0146 0.8102 0.251 Uiso 1 1 calc R U . . .
H34B H 1.0594 0.9920 0.8943 0.251 Uiso 1 1 calc R U . . .
H34C H 0.9603 1.0679 0.9066 0.251 Uiso 1 1 calc R U . . .
C35 C 0.6712(12) 0.2262(7) 0.8221(8) 0.096(4) Uani 1 1 d . . . . .
H35A H 0.7036 0.2298 0.7707 0.115 Uiso 1 1 calc R U . . .
H35B H 0.6160 0.1618 0.8077 0.115 Uiso 1 1 calc R U . . .
C36 C 0.7952(13) 0.2471(9) 0.9039(9) 0.103(5) Uani 1 1 d . . . . .
H36A H 0.7586 0.2483 0.9547 0.123 Uiso 1 1 calc R U . . .
H36B H 0.8447 0.1934 0.8947 0.123 Uiso 1 1 calc R U . . .
C37 C 0.8953(14) 0.3332(10) 0.9281(9) 0.102(4) Uani 1 1 d . . . . .
H37A H 0.8454 0.3869 0.9329 0.123 Uiso 1 1 calc R U . . .
H37B H 0.9386 0.3300 0.8797 0.123 Uiso 1 1 calc R U . . .
C38 C 1.0149(16) 0.3558(13) 1.0170(10) 0.141(7) Uani 1 1 d . . . . .
H38A H 1.1035 0.3494 1.0038 0.212 Uiso 1 1 calc R U . . .
H38B H 0.9939 0.3113 1.0481 0.212 Uiso 1 1 calc R U . . .
H38C H 1.0216 0.4209 1.0543 0.212 Uiso 1 1 calc R U . . .
C39 C 0.2297(12) 0.1410(7) 0.7911(6) 0.072(3) Uani 1 1 d . . . . .
H39A H 0.1458 0.1481 0.7494 0.086 Uiso 1 1 calc R U . . .
H39B H 0.2131 0.0759 0.7949 0.086 Uiso 1 1 calc R U . . .
C40 C 0.2493(14) 0.2088(8) 0.8778(7) 0.079(3) Uani 1 1 d . . . . .
H40A H 0.1598 0.2045 0.8924 0.095 Uiso 1 1 calc R U . . .
H40B H 0.2755 0.2737 0.8755 0.095 Uiso 1 1 calc R U . . .
C41 C 0.3664(14) 0.1923(10) 0.9553(6) 0.096(4) Uani 1 1 d . . . . .
H41A H 0.3338 0.1326 0.9659 0.115 Uiso 1 1 calc R U . . .
H41B H 0.4529 0.1868 0.9377 0.115 Uiso 1 1 calc R U . . .
C42 C 0.3943(14) 0.2735(9) 1.0370(8) 0.098(4) Uani 1 1 d . . . . .
H42A H 0.4090 0.3331 1.0235 0.147 Uiso 1 1 calc R U . . .
H42B H 0.4777 0.2705 1.0807 0.147 Uiso 1 1 calc R U . . .
H42C H 0.3147 0.2707 1.0610 0.147 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'
Cl Cl 0.1484 0.1585 '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'
Se Se -0.0929 2.2259 '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
Cl8 Te1 Cl1 173.96(7) . . ?
O007 Te1 Cl8 88.73(18) . . ?
O007 Te1 Cl1 85.24(17) . . ?
O007 Te1 C1 93.8(2) . . ?
C1 Te1 Cl8 90.9(2) . . ?
C1 Te1 Cl1 89.8(2) . . ?
C17 Se1 C4 88.8(3) . . ?
C14 Se2 C11 86.8(3) . . ?
C2 O0AA C19 115.7(6) . . ?
C3 O7 C23 120.4(6) . . ?
C16 O3 C27 120.5(6) . . ?
C31 O4 C15 113.4(9) . . ?
C10 O5 C35 113.9(7) . . ?
C9 O6 C39 116.0(7) . . ?
C8 O007 Te1 125.3(4) . . ?
C2 C1 Te1 117.3(5) . . ?
C6 C1 Te1 120.5(5) . . ?
C6 C1 C2 122.1(6) . . ?
O0AA C2 C1 115.2(6) . . ?
O0AA C2 C3 122.7(6) . . ?
C1 C2 C3 121.8(6) . . ?
O7 C3 C2 113.9(6) . . ?
O7 C3 C4 127.6(6) . . ?
C4 C3 C2 118.4(6) . . ?
C3 C4 Se1 131.9(5) . . ?
C3 C4 C5 118.9(6) . . ?
C5 C4 Se1 109.2(5) . . ?
C4 C5 C6 123.8(6) . . ?
C4 C5 C18 115.2(6) . . ?
C18 C5 C6 121.1(6) . . ?
C1 C6 C5 115.0(6) . . ?
C1 C6 C7 125.9(6) . . ?
C5 C6 C7 119.1(6) . . ?
C8 C7 C6 125.2(6) . . ?
C12 C7 C6 118.4(6) . . ?
C12 C7 C8 116.4(6) . . ?
O007 C8 C7 123.8(6) . . ?
O007 C8 C9 116.7(6) . . ?
C9 C8 C7 119.3(6) . . ?
O6 C9 C8 119.1(7) . . ?
O6 C9 C10 118.8(6) . . ?
C10 C9 C8 122.0(7) . . ?
O5 C10 C9 121.6(7) . . ?
O5 C10 C11 120.2(7) . . ?
C11 C10 C9 118.2(6) . . ?
C10 C11 Se2 129.0(5) . . ?
C12 C11 Se2 111.3(5) . . ?
C12 C11 C10 119.7(6) . . ?
C7 C12 C13 121.4(6) . . ?
C11 C12 C7 124.3(7) . . ?
C11 C12 C13 114.3(6) . . ?
C14 C13 C12 117.5(6) . . ?
C14 C13 C18 121.3(7) . . ?
C18 C13 C12 121.1(6) . . ?
C13 C14 Se2 110.0(5) . . ?
C13 C14 C15 118.6(7) . . ?
C15 C14 Se2 131.4(6) . . ?
O4 C15 C14 118.6(7) . . ?
O4 C15 C16 121.1(7) . . ?
C16 C15 C14 120.1(7) . . ?
O3 C16 C15 113.8(7) . . ?
O3 C16 C17 126.0(7) . . ?
C17 C16 C15 120.1(6) . . ?
C16 C17 Se1 134.3(5) . . ?
C18 C17 Se1 107.9(5) . . ?
C18 C17 C16 117.8(6) . . ?
C13 C18 C5 118.9(6) . . ?
C13 C18 C17 122.0(6) . . ?
C17 C18 C5 119.0(6) . . ?
O0AA C19 H19A 110.0 . . ?
O0AA C19 H19B 110.0 . . ?
O0AA C19 C20 108.5(6) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C19 C20 C21 112.3(7) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 113.1(8) . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 H23A 110.3 . . ?
O7 C23 H23B 110.3 . . ?
O7 C23 C24 106.9(6) . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 C25 112.1(7) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.5(8) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
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 . . ?
O3 C27 H27A 110.2 . . ?
O3 C27 H27B 110.2 . . ?
O3 C27 C28 107.8(7) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C27 C28 C29 114.3(7) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.1(7) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 H31A 109.6 . . ?
O4 C31 H31B 109.6 . . ?
O4 C31 C32 110.3(11) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C31 C32 H32A 110.5 . . ?
C31 C32 H32B 110.5 . . ?
C31 C32 C33 106.2(12) . . ?
H32A C32 H32B 108.7 . . ?
C33 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.4(11) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
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 . . ?
O5 C35 H35A 110.4 . . ?
O5 C35 H35B 110.4 . . ?
O5 C35 C36 106.7(8) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C35 C36 H36A 107.9 . . ?
C35 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C37 C36 C35 117.7(12) . . ?
C37 C36 H36A 107.9 . . ?
C37 C36 H36B 107.9 . . ?
C36 C37 H37A 108.3 . . ?
C36 C37 H37B 108.3 . . ?
C36 C37 C38 115.9(14) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 H39A 108.9 . . ?
O6 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 O6 113.5(8) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C39 C40 C41 113.7(9) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 C40 109.1(10) . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 Cl8 2.463(2) . ?
Te1 Cl1 2.508(2) . ?
Te1 O007 1.921(5) . ?
Te1 C1 2.086(7) . ?
Se1 C4 1.931(6) . ?
Se1 C17 1.919(7) . ?
Se2 C11 1.922(7) . ?
Se2 C14 1.912(7) . ?
O0AA C2 1.389(8) . ?
O0AA C19 1.469(8) . ?
O7 C3 1.379(8) . ?
O7 C23 1.435(9) . ?
O3 C16 1.360(8) . ?
O3 C27 1.411(10) . ?
O4 C15 1.398(10) . ?
O4 C31 1.360(13) . ?
O5 C10 1.359(8) . ?
O5 C35 1.450(11) . ?
O6 C9 1.376(9) . ?
O6 C39 1.430(13) . ?
O007 C8 1.371(8) . ?
C1 C2 1.392(9) . ?
C1 C6 1.385(10) . ?
C2 C3 1.394(9) . ?
C3 C4 1.389(9) . ?
C4 C5 1.399(9) . ?
C5 C6 1.426(9) . ?
C5 C18 1.424(9) . ?
C6 C7 1.451(9) . ?
C7 C8 1.427(10) . ?
C7 C12 1.387(9) . ?
C8 C9 1.407(10) . ?
C9 C10 1.400(10) . ?
C10 C11 1.391(10) . ?
C11 C12 1.378(9) . ?
C12 C13 1.432(10) . ?
C13 C14 1.374(10) . ?
C13 C18 1.374(9) . ?
C14 C15 1.412(11) . ?
C15 C16 1.409(11) . ?
C16 C17 1.409(10) . ?
C17 C18 1.389(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.511(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.540(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.491(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.510(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.527(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.518(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.517(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.536(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.481(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.530(17) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.554(19) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.4798(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.497(14) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.406(17) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.545(18) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.424(14) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.579(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.451(15) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
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 O007 C8 C7 -26.5(11) . . . . ?
Te1 O007 C8 C9 159.2(6) . . . . ?
Te1 C1 C2 O0AA 1.8(9) . . . . ?
Te1 C1 C2 C3 176.6(5) . . . . ?
Te1 C1 C6 C5 -175.5(5) . . . . ?
Te1 C1 C6 C7 3.6(11) . . . . ?
Se1 C4 C5 C6 178.6(6) . . . . ?
Se1 C4 C5 C18 0.3(8) . . . . ?
Se1 C17 C18 C5 0.2(9) . . . . ?
Se1 C17 C18 C13 -178.0(6) . . . . ?
Se2 C11 C12 C7 178.2(6) . . . . ?
Se2 C11 C12 C13 -0.5(8) . . . . ?
Se2 C14 C15 O4 5.9(13) . . . . ?
Se2 C14 C15 C16 -179.5(7) . . . . ?
O0AA C2 C3 O7 -3.5(10) . . . . ?
O0AA C2 C3 C4 172.7(6) . . . . ?
O0AA C19 C20 C21 -164.7(7) . . . . ?
O7 C3 C4 Se1 -1.7(12) . . . . ?
O7 C3 C4 C5 176.7(7) . . . . ?
O7 C23 C24 C25 177.5(7) . . . . ?
O3 C16 C17 Se1 -2.0(14) . . . . ?
O3 C16 C17 C18 177.1(8) . . . . ?
O3 C27 C28 C29 -69.8(10) . . . . ?
O4 C15 C16 O3 -5.2(12) . . . . ?
O4 C15 C16 C17 172.1(8) . . . . ?
O4 C31 C32 C33 178.7(12) . . . . ?
O5 C10 C11 Se2 3.1(12) . . . . ?
O5 C10 C11 C12 -178.4(7) . . . . ?
O5 C35 C36 C37 -67.1(17) . . . . ?
O6 C9 C10 O5 -2.8(12) . . . . ?
O6 C9 C10 C11 179.5(7) . . . . ?
O6 C39 C40 C41 -68.7(12) . . . . ?
O007 C8 C9 O6 -6.1(11) . . . . ?
O007 C8 C9 C10 170.3(7) . . . . ?
C1 C2 C3 O7 -177.9(7) . . . . ?
C1 C2 C3 C4 -1.7(11) . . . . ?
C1 C6 C7 C8 3.9(12) . . . . ?
C1 C6 C7 C12 -177.3(7) . . . . ?
C2 O0AA C19 C20 -139.6(6) . . . . ?
C2 C1 C6 C5 -0.4(11) . . . . ?
C2 C1 C6 C7 178.7(7) . . . . ?
C2 C3 C4 Se1 -177.3(6) . . . . ?
C2 C3 C4 C5 1.2(11) . . . . ?
C3 O7 C23 C24 172.9(6) . . . . ?
C3 C4 C5 C6 -0.2(11) . . . . ?
C3 C4 C5 C18 -178.5(7) . . . . ?
C4 C5 C6 C1 -0.2(11) . . . . ?
C4 C5 C6 C7 -179.3(7) . . . . ?
C4 C5 C18 C13 177.9(7) . . . . ?
C4 C5 C18 C17 -0.3(10) . . . . ?
C5 C6 C7 C8 -177.1(7) . . . . ?
C5 C6 C7 C12 1.8(10) . . . . ?
C6 C1 C2 O0AA -173.4(7) . . . . ?
C6 C1 C2 C3 1.4(12) . . . . ?
C6 C5 C18 C13 -0.4(11) . . . . ?
C6 C5 C18 C17 -178.7(7) . . . . ?
C6 C7 C8 O007 7.6(12) . . . . ?
C6 C7 C8 C9 -178.3(7) . . . . ?
C6 C7 C12 C11 -179.5(7) . . . . ?
C6 C7 C12 C13 -0.9(11) . . . . ?
C7 C8 C9 O6 179.3(7) . . . . ?
C7 C8 C9 C10 -4.2(12) . . . . ?
C7 C12 C13 C14 -177.9(7) . . . . ?
C7 C12 C13 C18 -0.7(11) . . . . ?
C8 C7 C12 C11 -0.5(11) . . . . ?
C8 C7 C12 C13 178.0(7) . . . . ?
C8 C9 C10 O5 -179.3(7) . . . . ?
C8 C9 C10 C11 3.0(12) . . . . ?
C9 O6 C39 C40 -73.4(9) . . . . ?
C9 C10 C11 Se2 -179.1(6) . . . . ?
C9 C10 C11 C12 -0.6(12) . . . . ?
C10 O5 C35 C36 166.2(10) . . . . ?
C10 C11 C12 C7 -0.6(12) . . . . ?
C10 C11 C12 C13 -179.3(7) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C11 C12 C13 C18 178.1(7) . . . . ?
C12 C7 C8 O007 -171.3(7) . . . . ?
C12 C7 C8 C9 2.8(11) . . . . ?
C12 C13 C14 Se2 -0.7(9) . . . . ?
C12 C13 C14 C15 178.3(7) . . . . ?
C12 C13 C18 C5 1.3(11) . . . . ?
C12 C13 C18 C17 179.5(7) . . . . ?
C13 C14 C15 O4 -172.9(8) . . . . ?
C13 C14 C15 C16 1.7(13) . . . . ?
C14 C13 C18 C5 178.5(7) . . . . ?
C14 C13 C18 C17 -3.4(12) . . . . ?
C14 C15 C16 O3 -179.7(8) . . . . ?
C14 C15 C16 C17 -2.3(13) . . . . ?
C15 O4 C31 C32 -175.4(11) . . . . ?
C15 C16 C17 Se1 -179.0(7) . . . . ?
C15 C16 C17 C18 0.1(12) . . . . ?
C16 O3 C27 C28 176.8(7) . . . . ?
C16 C17 C18 C5 -179.1(7) . . . . ?
C16 C17 C18 C13 2.7(11) . . . . ?
C18 C5 C6 C1 178.0(7) . . . . ?
C18 C5 C6 C7 -1.1(11) . . . . ?
C18 C13 C14 Se2 -177.9(6) . . . . ?
C18 C13 C14 C15 1.0(12) . . . . ?
C19 O0AA C2 C1 -119.7(7) . . . . ?
C19 O0AA C2 C3 65.5(9) . . . . ?
C19 C20 C21 C22 -59.1(10) . . . . ?
C23 O7 C3 C2 -173.0(7) . . . . ?
C23 O7 C3 C4 11.2(11) . . . . ?
C23 C24 C25 C26 178.1(8) . . . . ?
C27 O3 C16 C15 -175.6(8) . . . . ?
C27 O3 C16 C17 7.3(13) . . . . ?
C27 C28 C29 C30 -71.1(9) . . . . ?
C31 O4 C15 C14 -111.5(11) . . . . ?
C31 O4 C15 C16 74.0(13) . . . . ?
C31 C32 C33 C34 -158.2(15) . . . . ?
C35 O5 C10 C9 73.0(11) . . . . ?
C35 O5 C10 C11 -109.3(10) . . . . ?
C35 C36 C37 C38 175.3(13) . . . . ?
C39 O6 C9 C8 -66.8(9) . . . . ?
C39 O6 C9 C10 116.6(8) . . . . ?
C39 C40 C41 C42 170.7(11) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307348
