#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:53:19 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561183.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_1561183
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         'C84 H116 O16 Te2'
_chemical_formula_sum            'C84 H116 O16 Te2'
_chemical_formula_weight         1636.96
_chemical_name_common            Te-Ox
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-07 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 136.4590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.1328(11)
_cell_length_b                   20.3253(7)
_cell_length_c                   29.5440(8)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.308
_cell_measurement_theta_min      2.260
_cell_volume                     16187.8(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      150.0
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            54345
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         2.240
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0895 before and 0.0589 after correction. The Ratio of minimum to maximum transmission is 0.8768. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             6816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         16140
_refine_ls_number_restraints     1002
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0396
_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)+(0.0242P)²+24.1819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11739
_reflns_number_total             16140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00397f2.cif
_cod_data_source_block           04074teoxo_0m_sq
_cod_depositor_comments
'Adding full bibliography for 1561180--1561185.cif.'
_cod_original_cell_volume        16187.7(9)
_cod_database_code               1561183
_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   0.912
_shelx_estimated_absorpt_t_min   0.810
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Others
 Fixed Sof: H75C(0.5) H75D(0.5) H75A(0.5) H75B(0.5) H31C(0.75) H31D(0.75)
 H31A(0.25) H31B(0.25) H78D(0.5) H78E(0.5) H78F(0.5) H78A(0.5) H78B(0.5)
 H78C(0.5) C33(0.75) H33A(0.75) H33B(0.75) C35(0.75) H35A(0.75) H35B(0.75)
 C76(0.5) H76A(0.5) H76B(0.5) H36D(0.75) H36E(0.75) H36F(0.75) H36A(0.25)
 H36B(0.25) H36C(0.25) C77(0.5) H77A(0.5) H77B(0.5) C79(0.5) H79A(0.5)
 H79B(0.5) C80(0.5) H80A(0.5) H80B(0.5) C32(0.25) H32A(0.25) H32B(0.25)
 C34(0.25) H34A(0.25) H34B(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C27(H27A,H27B), C4(H4A,H4B), C50(H50A,H50B), C41(H41A,H41B),
 C49(H49A,H49B), C28(H28A,H28B), C51(H51A,H51B), C3(H3A,H3B), C46(H46A,H46B),
 C81(H81A,H81B), C71(H71A,H71B), C5(H5A,H5B), C82(H82A,H82B), C67(H67A,H67B),
 C75(H75C,H75D), C75(H75A,H75B), C38(H38A,H38B), C68(H68A,H68B), C43(H43A,H43B),
  C42(H42A,H42B), C37(H37A,H37B), C83(H83A,H83B), C73(H73A,H73B), C39(H39A,
 H39B), C2(H2A,H2B), C29(H29A,H29B), C6(H6A,H6B), C69(H69A,H69B), C72(H72A,
 H72B), C31(H31C,H31D), C31(H31A,H31B), C47(H47A,H47B), C7(H7C,H7D), C33(H33A,
 H33B), C35(H35A,H35B), C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B),
 C80(H80A,H80B), C32(H32A,H32B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 C14B(H14B), C7A(H7A), C15B(H15B), C15A(H15A), C18B(H18B), C14A(H14A),
 C18A(H18A), C7B(H7B)
5.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C44(H44A,H44B,H44C), C84(H84A,H84B,H84C), C30(H30A,H30B,
 H30C), C1(H1A,H1B,H1C), C74(H74A,H74B,H74C), C40(H40A,H40B,H40C), C48(H48A,
 H48B,H48C), C78(H78D,H78E,H78F), C78(H78A,H78B,H78C), C70(H70A,H70B,H70C),
 C8(H8A,H8B,H8C), C36(H36D,H36E,H36F), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Te1A Te 0.35579(2) 0.27240(2) 0.46353(2) 0.02293(6) Uani 1 1 d . U . . .
Te1B Te 0.40639(2) 0.30072(2) 0.41830(2) 0.02409(6) Uani 1 1 d . U . . .
O2AB O 0.40929(9) 0.24028(11) 0.47861(10) 0.0250(5) Uani 1 1 d . U . . .
O7A O 0.38213(8) 0.21326(11) 0.53850(10) 0.0239(5) Uani 1 1 d . U . . .
O7B O 0.38861(9) 0.37802(11) 0.36133(10) 0.0260(5) Uani 1 1 d . U . . .
O1AB O 0.35037(9) 0.32843(11) 0.39968(10) 0.0259(5) Uani 1 1 d . U . . .
O5A O 0.32014(8) 0.40824(11) 0.44756(10) 0.0247(5) Uani 1 1 d . U . . .
O4A O 0.42321(9) 0.09598(11) 0.59595(10) 0.0263(5) Uani 1 1 d . U . . .
O5B O 0.50807(9) 0.26206(11) 0.54098(11) 0.0286(6) Uani 1 1 d . U . . .
O3B O 0.29007(9) 0.56726(11) 0.27178(11) 0.0288(6) Uani 1 1 d . U . . .
O4B O 0.31213(9) 0.44934(12) 0.25644(10) 0.0287(6) Uani 1 1 d . U . . .
O1B O 0.55796(9) 0.67130(12) 0.68083(11) 0.0334(6) Uani 1 1 d . U . . .
O2A O 0.65366(9) 0.37947(11) 0.89841(10) 0.0293(6) Uani 1 1 d . U . . .
O6A O 0.36752(9) 0.52139(11) 0.52372(11) 0.0313(6) Uani 1 1 d . U . . .
O2B O 0.48274(9) 0.73480(11) 0.57896(11) 0.0329(6) Uani 1 1 d . U . . .
O6B O 0.58645(9) 0.32689(11) 0.65837(11) 0.0303(6) Uani 1 1 d . U . . .
O1A O 0.61458(10) 0.49805(11) 0.83727(11) 0.0346(6) Uani 1 1 d . U . . .
O3A O 0.51586(9) 0.08521(11) 0.71266(11) 0.0293(6) Uani 1 1 d . U . . .
C10B C 0.46318(13) 0.36073(16) 0.49690(15) 0.0221(7) Uani 1 1 d . U . . .
C9A C 0.36850(12) 0.40790(16) 0.50858(15) 0.0223(7) Uani 1 1 d . U . . .
C4B C 0.41043(12) 0.53384(16) 0.44342(15) 0.0208(7) Uani 1 1 d . U . . .
C10A C 0.39169(12) 0.34708(16) 0.53308(15) 0.0221(7) Uani 1 1 d . U . . .
C2B C 0.45796(13) 0.42995(16) 0.49614(16) 0.0215(7) Uani 1 1 d . U . . .
C3A C 0.45843(12) 0.27245(16) 0.62943(15) 0.0204(7) Uani 1 1 d . U . . .
C12A C 0.45110(12) 0.15258(16) 0.62681(15) 0.0221(7) Uani 1 1 d . U . . .
C5B C 0.44883(13) 0.56738(16) 0.50619(15) 0.0222(7) Uani 1 1 d . U . . .
C11A C 0.43083(12) 0.21326(16) 0.59754(15) 0.0215(7) Uani 1 1 d . U . . .
C13B C 0.33387(13) 0.53823(17) 0.32729(16) 0.0239(7) Uani 1 1 d . U . . .
C2A C 0.43789(12) 0.33701(16) 0.59946(15) 0.0211(7) Uani 1 1 d . U . . .
C14B C 0.36793(13) 0.56774(16) 0.38807(15) 0.0237(7) Uani 1 1 d . U . . .
H14B H 0.3626 0.6117 0.3927 0.028 Uiso 1 1 calc R U . . .
C3B C 0.41641(12) 0.46710(16) 0.43755(15) 0.0216(7) Uani 1 1 d . U . . .
C13A C 0.49984(13) 0.14797(16) 0.68938(16) 0.0239(8) Uani 1 1 d . U . . .
C6B C 0.49056(12) 0.53305(16) 0.56179(15) 0.0219(7) Uani 1 1 d . U . . .
C4A C 0.50657(12) 0.26704(16) 0.69458(15) 0.0215(7) Uani 1 1 d . U . . .
C7A C 0.44034(13) 0.45593(16) 0.61119(16) 0.0239(7) Uani 1 1 d . U . . .
H7A H 0.4580 0.4940 0.6375 0.029 Uiso 1 1 calc R U . . .
C15B C 0.44618(13) 0.63583(16) 0.51192(16) 0.0248(8) Uani 1 1 d . U . . .
H15B H 0.4183 0.6597 0.4743 0.030 Uiso 1 1 calc R U . . .
C9B C 0.50513(13) 0.32711(16) 0.55024(16) 0.0234(7) Uani 1 1 d . U . . .
C45 C 0.27113(14) 0.41282(18) 0.23486(16) 0.0309(8) Uani 1 1 d . U . . .
H45A H 0.2519 0.4402 0.2378 0.037 Uiso 1 1 calc R U . . .
H45B H 0.2831 0.3733 0.2626 0.037 Uiso 1 1 calc R U . . .
C11B C 0.38295(13) 0.43938(16) 0.37357(16) 0.0235(7) Uani 1 1 d . U . . .
C8A C 0.39299(13) 0.46340(17) 0.54922(16) 0.0248(8) Uani 1 1 d . U . . .
C1A C 0.46372(13) 0.39423(16) 0.63737(15) 0.0223(7) Uani 1 1 d . U . . .
C15A C 0.58153(13) 0.32353(17) 0.79863(15) 0.0243(8) Uani 1 1 d . U . . .
H15A H 0.5950 0.2817 0.8190 0.029 Uiso 1 1 calc R U . . .
C12B C 0.34300(13) 0.47544(17) 0.31908(16) 0.0253(8) Uani 1 1 d . U . . .
C27 C 0.67591(13) 0.31731(16) 0.93068(15) 0.0273(8) Uani 1 1 d . U . . .
H27A H 0.6794 0.2901 0.9064 0.033 Uiso 1 1 calc R U . . .
H27B H 0.6550 0.2932 0.9327 0.033 Uiso 1 1 calc R U . . .
C4 C 0.30627(13) 0.45390(17) 0.39830(16) 0.0268(8) Uani 1 1 d . U . . .
H4A H 0.3116 0.4333 0.3735 0.032 Uiso 1 1 calc R U . . .
H4B H 0.3268 0.4942 0.4198 0.032 Uiso 1 1 calc R U . . .
C6A C 0.51369(13) 0.38902(16) 0.70393(16) 0.0223(7) Uani 1 1 d . U . . .
C16A C 0.60834(13) 0.37900(17) 0.83413(15) 0.0242(8) Uani 1 1 d . U . . .
C50 C 0.22186(14) 0.64004(18) 0.21701(17) 0.0344(9) Uani 1 1 d . U . . .
H50A H 0.2219 0.6479 0.1840 0.041 Uiso 1 1 calc R U . . .
H50B H 0.2115 0.6814 0.2220 0.041 Uiso 1 1 calc R U . . .
C18B C 0.52700(13) 0.56727(17) 0.62161(16) 0.0259(8) Uani 1 1 d . U . . .
H18B H 0.5546 0.5437 0.6598 0.031 Uiso 1 1 calc R U . . .
C41 C 0.42080(15) 0.07230(18) 0.54782(18) 0.0351(9) Uani 1 1 d . U . . .
H41A H 0.4547 0.0655 0.5683 0.042 Uiso 1 1 calc R U . . .
H41B H 0.4036 0.1048 0.5119 0.042 Uiso 1 1 calc R U . . .
C14A C 0.52691(13) 0.20446(16) 0.72277(16) 0.0233(7) Uani 1 1 d . U . . .
H14A H 0.5599 0.2011 0.7656 0.028 Uiso 1 1 calc R U . . .
C5A C 0.53430(12) 0.32665(16) 0.73246(15) 0.0208(7) Uani 1 1 d . U . . .
C18A C 0.54268(13) 0.44516(17) 0.74065(16) 0.0243(7) Uani 1 1 d . U . . .
H18A H 0.5295 0.4873 0.7210 0.029 Uiso 1 1 calc R U . . .
C7B C 0.53787(13) 0.42772(16) 0.61093(16) 0.0239(8) Uani 1 1 d . U . . .
H7B H 0.5631 0.4504 0.6513 0.029 Uiso 1 1 calc R U . . .
C49 C 0.27381(14) 0.62365(18) 0.28169(17) 0.0315(8) Uani 1 1 d . U . . .
H49A H 0.2961 0.6615 0.2974 0.038 Uiso 1 1 calc R U . . .
H49B H 0.2744 0.6136 0.3150 0.038 Uiso 1 1 calc R U . . .
C28 C 0.72625(13) 0.33154(18) 0.99916(16) 0.0285(8) Uani 1 1 d . U . . .
H28A H 0.7398 0.2903 1.0250 0.034 Uiso 1 1 calc R U . . .
H28B H 0.7221 0.3631 1.0205 0.034 Uiso 1 1 calc R U . . .
C16B C 0.48236(13) 0.66878(17) 0.56971(17) 0.0269(8) Uani 1 1 d . U . . .
C51 C 0.18395(14) 0.58701(19) 0.19125(19) 0.0385(10) Uani 1 1 d . U . . .
H51A H 0.1860 0.5759 0.2258 0.046 Uiso 1 1 calc R U . . .
H51B H 0.1922 0.5469 0.1817 0.046 Uiso 1 1 calc R U . . .
C17B C 0.52372(13) 0.63381(17) 0.62624(16) 0.0256(8) Uani 1 1 d . U . . .
C3 C 0.25242(13) 0.47075(18) 0.35267(17) 0.0324(9) Uani 1 1 d . U . . .
H3A H 0.2331 0.4294 0.3358 0.039 Uiso 1 1 calc R U . . .
H3B H 0.2409 0.4953 0.3146 0.039 Uiso 1 1 calc R U . . .
C46 C 0.23926(14) 0.39320(19) 0.16445(16) 0.0342(9) Uani 1 1 d . U . . .
H46A H 0.2579 0.3615 0.1635 0.041 Uiso 1 1 calc R U . . .
H46B H 0.2327 0.4327 0.1395 0.041 Uiso 1 1 calc R U . . .
C81 C 0.52081(14) 0.21352(17) 0.58797(18) 0.0302(8) Uani 1 1 d . U . . .
H81A H 0.4912 0.1870 0.5674 0.036 Uiso 1 1 calc R U . . .
H81B H 0.5324 0.2361 0.6268 0.036 Uiso 1 1 calc R U . . .
C17A C 0.58904(13) 0.44110(16) 0.80356(16) 0.0253(8) Uani 1 1 d . U . . .
C71 C 0.44509(14) 0.77341(17) 0.52134(17) 0.0312(8) Uani 1 1 d . U . . .
H71A H 0.4120 0.7611 0.5014 0.037 Uiso 1 1 calc R U . . .
H71B H 0.4454 0.7658 0.4886 0.037 Uiso 1 1 calc R U . . .
C5 C 0.39222(14) 0.57890(17) 0.56436(17) 0.0319(9) Uani 1 1 d . U . . .
H5A H 0.4241 0.5854 0.5791 0.038 Uiso 1 1 calc R U . . .
H5B H 0.3990 0.5741 0.6037 0.038 Uiso 1 1 calc R U . . .
C1B C 0.49560(13) 0.46304(16) 0.55667(16) 0.0217(7) Uani 1 1 d . U . . .
C82 C 0.56122(14) 0.16954(17) 0.60861(17) 0.0306(8) Uani 1 1 d . U . . .
H82A H 0.5909 0.1966 0.6306 0.037 Uiso 1 1 calc R U . . .
H82B H 0.5499 0.1499 0.5689 0.037 Uiso 1 1 calc R U . . .
C67 C 0.60279(14) 0.64060(18) 0.73933(16) 0.0355(9) Uani 1 1 d . U . . .
H67A H 0.6186 0.6158 0.7295 0.043 Uiso 1 1 calc R U . . .
H67B H 0.5955 0.6096 0.7573 0.043 Uiso 1 1 calc R U . . .
C75 C 0.62186(14) 0.35782(18) 0.72182(16) 0.0342(9) Uani 1 1 d . U . . .
H75C H 0.6047 0.3847 0.7285 0.041 Uiso 0.5 1 calc R U P A 2
H75D H 0.6444 0.3866 0.7260 0.041 Uiso 0.5 1 calc R U P A 2
H75A H 0.6076 0.3632 0.7389 0.041 Uiso 0.5 1 calc R U P B 1
H75B H 0.6309 0.4018 0.7187 0.041 Uiso 0.5 1 calc R U P B 1
C38 C 0.56951(14) 0.00482(18) 0.79614(18) 0.0349(9) Uani 1 1 d . U . . .
H38A H 0.6038 -0.0031 0.8398 0.042 Uiso 1 1 calc R U . . .
H38B H 0.5469 -0.0027 0.8003 0.042 Uiso 1 1 calc R U . . .
C68 C 0.63680(15) 0.6948(2) 0.78826(18) 0.0428(10) Uani 1 1 d . U . . .
H68A H 0.6668 0.6747 0.8305 0.051 Uiso 1 1 calc R U . . .
H68B H 0.6197 0.7199 0.7960 0.051 Uiso 1 1 calc R U . . .
C43 C 0.34079(15) 0.0119(2) 0.49088(19) 0.0438(10) Uani 1 1 d . U . . .
H43A H 0.3433 0.0245 0.5256 0.053 Uiso 1 1 calc R U . . .
H43B H 0.3255 -0.0324 0.4749 0.053 Uiso 1 1 calc R U . . .
C42 C 0.39268(16) 0.00816(19) 0.5209(2) 0.0441(10) Uani 1 1 d . U . . .
H42A H 0.4120 -0.0246 0.5569 0.053 Uiso 1 1 calc R U . . .
H42B H 0.3902 -0.0080 0.4870 0.053 Uiso 1 1 calc R U . . .
C37 C 0.56514(13) 0.07594(17) 0.77741(16) 0.0294(8) Uani 1 1 d . U . . .
H37A H 0.5709 0.1055 0.8091 0.035 Uiso 1 1 calc R U . . .
H37B H 0.5900 0.0861 0.7777 0.035 Uiso 1 1 calc R U . . .
C8B C 0.54445(13) 0.36183(17) 0.60830(16) 0.0247(8) Uani 1 1 d . U . . .
C83 C 0.57556(15) 0.11498(18) 0.65455(19) 0.0376(9) Uani 1 1 d . U . . .
H83A H 0.5460 0.0878 0.6328 0.045 Uiso 1 1 calc R U . . .
H83B H 0.5872 0.1344 0.6946 0.045 Uiso 1 1 calc R U . . .
C73 C 0.45577(14) 0.84474(17) 0.54171(18) 0.0362(9) Uani 1 1 d . U . . .
H73A H 0.4537 0.8517 0.5728 0.043 Uiso 1 1 calc R U . . .
H73B H 0.4299 0.8722 0.5024 0.043 Uiso 1 1 calc R U . . .
C39 C 0.55772(16) -0.04477(19) 0.7483(2) 0.0477(11) Uani 1 1 d . U . . .
H39A H 0.5782 -0.0352 0.7409 0.057 Uiso 1 1 calc R U . . .
H39B H 0.5224 -0.0404 0.7057 0.057 Uiso 1 1 calc R U . . .
C2 C 0.24150(15) 0.5118(2) 0.38429(19) 0.0425(10) Uani 1 1 d . U . . .
H2A H 0.2551 0.4890 0.4243 0.051 Uiso 1 1 calc R U . . .
H2B H 0.2584 0.5548 0.3978 0.051 Uiso 1 1 calc R U . . .
C29 C 0.76363(14) 0.3597(2) 1.00166(18) 0.0395(10) Uani 1 1 d . U . . .
H29A H 0.7668 0.3291 0.9787 0.047 Uiso 1 1 calc R U . . .
H29B H 0.7509 0.4020 0.9777 0.047 Uiso 1 1 calc R U . . .
C6 C 0.35814(15) 0.63704(18) 0.52340(19) 0.0388(10) Uani 1 1 d . U . . .
H6A H 0.3254 0.6280 0.5058 0.047 Uiso 1 1 calc R U . . .
H6B H 0.3532 0.6427 0.4857 0.047 Uiso 1 1 calc R U . . .
C69 C 0.65247(16) 0.7421(2) 0.7661(2) 0.0478(11) Uani 1 1 d . U . . .
H69A H 0.6230 0.7663 0.7267 0.057 Uiso 1 1 calc R U . . .
H69B H 0.6664 0.7168 0.7538 0.057 Uiso 1 1 calc R U . . .
C72 C 0.50637(15) 0.86758(18) 0.5739(2) 0.0413(10) Uani 1 1 d . U . . .
H72A H 0.5118 0.8515 0.5478 0.050 Uiso 1 1 calc R U . . .
H72B H 0.5324 0.8482 0.6184 0.050 Uiso 1 1 calc R U . . .
C31 C 0.66047(15) 0.5064(2) 0.8587(2) 0.0504(12) Uani 1 1 d . U . . .
H31C H 0.6559 0.5256 0.8238 0.060 Uiso 0.75 1 calc R U P C 2
H31D H 0.6788 0.4643 0.8737 0.060 Uiso 0.75 1 calc R U P C 2
H31A H 0.6804 0.4679 0.8873 0.060 Uiso 0.25 1 calc R U P D 1
H31B H 0.6524 0.4986 0.8187 0.060 Uiso 0.25 1 calc R U P D 1
C52 C 0.13104(15) 0.6079(2) 0.1292(2) 0.0514(12) Uani 1 1 d . U . . .
H52A H 0.1298 0.6249 0.0970 0.077 Uiso 1 1 calc R U . . .
H52B H 0.1205 0.6424 0.1401 0.077 Uiso 1 1 calc R U . . .
H52C H 0.1088 0.5700 0.1106 0.077 Uiso 1 1 calc R U . . .
C44 C 0.30681(17) 0.0605(2) 0.4344(2) 0.0539(12) Uani 1 1 d . U . . .
H44A H 0.3062 0.0508 0.4014 0.081 Uiso 1 1 calc R U . . .
H44B H 0.3191 0.1053 0.4510 0.081 Uiso 1 1 calc R U . . .
H44C H 0.2732 0.0566 0.4145 0.081 Uiso 1 1 calc R U . . .
C84 C 0.61605(16) 0.0715(2) 0.6740(2) 0.0491(11) Uani 1 1 d . U . . .
H84A H 0.6050 0.0533 0.6344 0.074 Uiso 1 1 calc R U . . .
H84B H 0.6231 0.0355 0.7019 0.074 Uiso 1 1 calc R U . . .
H84C H 0.6462 0.0976 0.6983 0.074 Uiso 1 1 calc R U . . .
C47 C 0.19013(15) 0.3625(2) 0.13045(19) 0.0463(11) Uani 1 1 d . U . . .
H47A H 0.1725 0.3929 0.1343 0.056 Uiso 1 1 calc R U . . .
H47B H 0.1695 0.3576 0.0831 0.056 Uiso 1 1 calc R U . . .
C30 C 0.81472(15) 0.3708(2) 1.07112(19) 0.0483(11) Uani 1 1 d . U . . .
H30A H 0.8381 0.3828 1.0696 0.072 Uiso 1 1 calc R U . . .
H30B H 0.8260 0.3304 1.0968 0.072 Uiso 1 1 calc R U . . .
H30C H 0.8130 0.4064 1.0918 0.072 Uiso 1 1 calc R U . . .
C7 C 0.37915(18) 0.70008(19) 0.5633(2) 0.0535(12) Uani 1 1 d . U . . .
H7C H 0.4117 0.7093 0.5803 0.064 Uiso 1 1 calc R U . . .
H7D H 0.3847 0.6939 0.6015 0.064 Uiso 1 1 calc R U . . .
C1 C 0.18658(16) 0.5232(2) 0.3384(2) 0.0550(12) Uani 1 1 d . U . . .
H1A H 0.1734 0.5487 0.3004 0.083 Uiso 1 1 calc R U . . .
H1B H 0.1813 0.5474 0.3616 0.083 Uiso 1 1 calc R U . . .
H1C H 0.1694 0.4807 0.3235 0.083 Uiso 1 1 calc R U . . .
C74 C 0.51111(19) 0.9422(2) 0.5792(3) 0.0652(14) Uani 1 1 d . U . . .
H74A H 0.4883 0.9613 0.5351 0.098 Uiso 1 1 calc R U . . .
H74B H 0.5452 0.9547 0.6044 0.098 Uiso 1 1 calc R U . . .
H74C H 0.5028 0.9586 0.6015 0.098 Uiso 1 1 calc R U . . .
C40 C 0.5675(2) -0.1154(2) 0.7731(3) 0.0763(16) Uani 1 1 d . U . . .
H40A H 0.5604 -0.1458 0.7414 0.114 Uiso 1 1 calc R U . . .
H40B H 0.5461 -0.1258 0.7784 0.114 Uiso 1 1 calc R U . . .
H40C H 0.6024 -0.1198 0.8156 0.114 Uiso 1 1 calc R U . . .
C48 C 0.19491(18) 0.2963(2) 0.1577(2) 0.0603(13) Uani 1 1 d . U . . .
H48A H 0.1618 0.2795 0.1334 0.090 Uiso 1 1 calc R U . . .
H48B H 0.2145 0.3009 0.2043 0.090 Uiso 1 1 calc R U . . .
H48C H 0.2115 0.2656 0.1531 0.090 Uiso 1 1 calc R U . . .
C78 C 0.7080(2) 0.2066(2) 0.8206(2) 0.0846(19) Uani 1 1 d . U . . .
H78D H 0.6810 0.1784 0.8054 0.127 Uiso 0.5 1 calc R U P E 2
H78E H 0.7267 0.2234 0.8646 0.127 Uiso 0.5 1 calc R U P E 2
H78F H 0.7301 0.1811 0.8223 0.127 Uiso 0.5 1 calc R U P E 2
H78A H 0.7166 0.2054 0.7967 0.127 Uiso 0.5 1 calc R U P F 1
H78B H 0.7024 0.1617 0.8262 0.127 Uiso 0.5 1 calc R U P F 1
H78C H 0.7352 0.2267 0.8639 0.127 Uiso 0.5 1 calc R U P F 1
C70 C 0.6912(2) 0.7913(2) 0.8201(3) 0.0725(15) Uani 1 1 d . U . . .
H70A H 0.6994 0.8221 0.8036 0.109 Uiso 1 1 calc R U . . .
H70B H 0.7212 0.7676 0.8582 0.109 Uiso 1 1 calc R U . . .
H70C H 0.6778 0.8157 0.8331 0.109 Uiso 1 1 calc R U . . .
C33 C 0.6877(2) 0.5564(3) 0.9182(3) 0.0390(13) Uani 0.75 1 d . U P G 2
H33A H 0.6688 0.5982 0.9012 0.047 Uiso 0.75 1 calc R U P G 2
H33B H 0.6883 0.5376 0.9496 0.047 Uiso 0.75 1 calc R U P G 2
C8 C 0.3450(2) 0.7588(2) 0.5234(3) 0.0851(18) Uani 1 1 d . U . . .
H8A H 0.3382 0.7641 0.4845 0.128 Uiso 1 1 calc R U . . .
H8B H 0.3610 0.7987 0.5503 0.128 Uiso 1 1 calc R U . . .
H8C H 0.3137 0.7515 0.5095 0.128 Uiso 1 1 calc R U . . .
C35 C 0.7395(2) 0.5702(3) 0.9529(3) 0.0481(14) Uani 0.75 1 d . U P G 2
H35A H 0.7591 0.5291 0.9726 0.058 Uiso 0.75 1 calc R U P G 2
H35B H 0.7392 0.5865 0.9210 0.058 Uiso 0.75 1 calc R U P G 2
C76 C 0.6517(3) 0.3003(4) 0.7735(4) 0.0252(18) Uani 0.5 1 d . U P H 2
H76A H 0.6720 0.3180 0.8181 0.030 Uiso 0.5 1 calc R U P H 2
H76B H 0.6283 0.2676 0.7637 0.030 Uiso 0.5 1 calc R U P H 2
C36 C 0.7624(2) 0.6191(3) 1.0042(2) 0.0841(18) Uani 1 1 d . U . . .
H36D H 0.7428 0.6597 0.9847 0.126 Uiso 0.75 1 calc R U P G 2
H36E H 0.7961 0.6283 1.0258 0.126 Uiso 0.75 1 calc R U P G 2
H36F H 0.7638 0.6022 1.0366 0.126 Uiso 0.75 1 calc R U P G 2
H36A H 0.7501 0.6530 0.9716 0.126 Uiso 0.25 1 calc R U P G 1
H36B H 0.7971 0.6091 1.0303 0.126 Uiso 0.25 1 calc R U P G 1
H36C H 0.7601 0.6351 1.0332 0.126 Uiso 0.25 1 calc R U P G 1
C77 C 0.6855(3) 0.2669(4) 0.7712(3) 0.0314(16) Uani 0.5 1 d . U P H 2
H77A H 0.7120 0.2971 0.7862 0.038 Uiso 0.5 1 calc R U P H 2
H77B H 0.6663 0.2514 0.7263 0.038 Uiso 0.5 1 calc R U P H 2
C79 C 0.6570(4) 0.2506(5) 0.7787(4) 0.049(2) Uani 0.5 1 d . U P H 1
H79A H 0.6283 0.2288 0.7366 0.059 Uiso 0.5 1 calc R U P H 1
H79B H 0.6497 0.2564 0.8043 0.059 Uiso 0.5 1 calc R U P H 1
C80 C 0.6674(4) 0.3136(5) 0.7673(4) 0.043(2) Uani 0.5 1 d . U P H 1
H80A H 0.6796 0.3059 0.7478 0.051 Uiso 0.5 1 calc R U P H 1
H80B H 0.6940 0.3363 0.8099 0.051 Uiso 0.5 1 calc R U P H 1
C32 C 0.6939(5) 0.5572(7) 0.8898(7) 0.027(3) Uani 0.25 1 d . U P G 1
H32A H 0.6768 0.6003 0.8748 0.033 Uiso 0.25 1 calc R U P G 1
H32B H 0.7146 0.5555 0.8820 0.033 Uiso 0.25 1 calc R U P G 1
C34 C 0.7254(6) 0.5456(8) 0.9626(7) 0.030(3) Uani 0.25 1 d . U P G 1
H34A H 0.7468 0.5064 0.9794 0.036 Uiso 0.25 1 calc R U P G 1
H34B H 0.7040 0.5390 0.9689 0.036 Uiso 0.25 1 calc R U P G 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'
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
O2AB Te1A Te1B 40.58(6) . . ?
O2AB Te1A O7A 86.52(9) . . ?
O2AB Te1A O1AB 76.86(9) . . ?
O2AB Te1A C10A 100.25(11) . . ?
O7A Te1A Te1B 126.56(7) . . ?
O7A Te1A O1AB 162.51(9) . . ?
O7A Te1A C10A 84.77(11) . . ?
O1AB Te1A Te1B 36.38(6) . . ?
C10A Te1A Te1B 95.97(9) . . ?
C10A Te1A O1AB 92.77(10) . . ?
O2AB Te1B Te1A 36.35(6) . . ?
O7B Te1B Te1A 123.61(7) . . ?
O7B Te1B O2AB 159.37(9) . . ?
O7B Te1B C10B 85.32(11) . . ?
O1AB Te1B Te1A 40.01(6) . . ?
O1AB Te1B O2AB 76.25(9) . . ?
O1AB Te1B O7B 84.31(9) . . ?
O1AB Te1B C10B 102.81(11) . . ?
C10B Te1B Te1A 97.18(8) . . ?
C10B Te1B O2AB 92.22(10) . . ?
Te1A O2AB Te1B 103.07(10) . . ?
C11A O7A Te1A 122.07(19) . . ?
C11B O7B Te1B 121.02(18) . . ?
Te1B O1AB Te1A 103.61(10) . . ?
C9A O5A C4 118.4(3) . . ?
C12A O4A C41 112.7(2) . . ?
C9B O5B C81 118.7(2) . . ?
C13B O3B C49 116.8(2) . . ?
C12B O4B C45 113.8(2) . . ?
C17B O1B C67 118.6(3) . . ?
C16A O2A C27 117.9(3) . . ?
C8A O6A C5 117.5(3) . . ?
C16B O2B C71 116.6(3) . . ?
C8B O6B C75 116.8(3) . . ?
C17A O1A C31 116.4(3) . . ?
C13A O3A C37 118.4(3) . . ?
C2B C10B Te1B 122.5(2) . . ?
C9B C10B Te1B 114.1(2) . . ?
C9B C10B C2B 123.3(3) . . ?
O5A C9A C10A 116.6(3) . . ?
O5A C9A C8A 123.8(3) . . ?
C10A C9A C8A 119.2(3) . . ?
C14B C4B C5B 120.7(3) . . ?
C14B C4B C3B 119.4(3) . . ?
C3B C4B C5B 119.8(3) . . ?
C9A C10A Te1A 114.7(2) . . ?
C9A C10A C2A 123.1(3) . . ?
C2A C10A Te1A 122.1(2) . . ?
C10B C2B C3B 123.7(3) . . ?
C1B C2B C10B 116.4(3) . . ?
C1B C2B C3B 119.8(3) . . ?
C11A C3A C2A 122.7(3) . . ?
C4A C3A C11A 117.2(3) . . ?
C4A C3A C2A 120.0(3) . . ?
O4A C12A C11A 120.7(3) . . ?
O4A C12A C13A 119.1(3) . . ?
C11A C12A C13A 120.2(3) . . ?
C6B C5B C4B 120.6(3) . . ?
C6B C5B C15B 118.3(3) . . ?
C15B C5B C4B 121.0(3) . . ?
O7A C11A C3A 122.2(3) . . ?
O7A C11A C12A 116.0(3) . . ?
C12A C11A C3A 121.7(3) . . ?
O3B C13B C12B 116.1(3) . . ?
C14B C13B O3B 124.0(3) . . ?
C14B C13B C12B 119.9(3) . . ?
C10A C2A C3A 124.0(3) . . ?
C1A C2A C10A 116.1(3) . . ?
C1A C2A C3A 119.9(3) . . ?
C4B C14B H14B 119.5 . . ?
C13B C14B C4B 121.0(3) . . ?
C13B C14B H14B 119.5 . . ?
C4B C3B C2B 119.6(3) . . ?
C4B C3B C11B 118.1(3) . . ?
C11B C3B C2B 122.2(3) . . ?
O3A C13A C12A 114.6(3) . . ?
O3A C13A C14A 125.7(3) . . ?
C14A C13A C12A 119.7(3) . . ?
C5B C6B C18B 119.0(3) . . ?
C5B C6B C1B 119.6(3) . . ?
C18B C6B C1B 121.4(3) . . ?
C3A C4A C5A 119.6(3) . . ?
C14A C4A C3A 119.9(3) . . ?
C14A C4A C5A 120.5(3) . . ?
C8A C7A H7A 118.6 . . ?
C8A C7A C1A 122.8(3) . . ?
C1A C7A H7A 118.6 . . ?
C5B C15B H15B 118.9 . . ?
C16B C15B C5B 122.2(3) . . ?
C16B C15B H15B 118.9 . . ?
O5B C9B C10B 116.9(3) . . ?
O5B C9B C8B 123.4(3) . . ?
C10B C9B C8B 119.3(3) . . ?
O4B C45 H45A 110.3 . . ?
O4B C45 H45B 110.3 . . ?
O4B C45 C46 106.9(3) . . ?
H45A C45 H45B 108.6 . . ?
C46 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
O7B C11B C3B 123.1(3) . . ?
O7B C11B C12B 116.1(3) . . ?
C12B C11B C3B 120.7(3) . . ?
O6A C8A C9A 116.7(3) . . ?
O6A C8A C7A 124.8(3) . . ?
C7A C8A C9A 118.5(3) . . ?
C2A C1A C6A 120.0(3) . . ?
C7A C1A C2A 119.5(3) . . ?
C7A C1A C6A 120.5(3) . . ?
C16A C15A H15A 119.0 . . ?
C16A C15A C5A 121.9(3) . . ?
C5A C15A H15A 119.0 . . ?
O4B C12B C13B 119.8(3) . . ?
C11B C12B O4B 120.3(3) . . ?
C11B C12B C13B 119.8(3) . . ?
O2A C27 H27A 110.3 . . ?
O2A C27 H27B 110.3 . . ?
O2A C27 C28 107.2(3) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
O5A C4 H4A 110.1 . . ?
O5A C4 H4B 110.1 . . ?
O5A C4 C3 107.8(3) . . ?
H4A C4 H4B 108.5 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
C5A C6A C1A 119.9(3) . . ?
C18A C6A C1A 121.6(3) . . ?
C18A C6A C5A 118.5(3) . . ?
O2A C16A C15A 124.9(3) . . ?
O2A C16A C17A 115.9(3) . . ?
C15A C16A C17A 119.3(3) . . ?
H50A C50 H50B 107.6 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
C49 C50 C51 114.2(3) . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C6B C18B H18B 119.1 . . ?
C17B C18B C6B 121.8(3) . . ?
C17B C18B H18B 119.1 . . ?
O4A C41 H41A 110.1 . . ?
O4A C41 H41B 110.1 . . ?
O4A C41 C42 108.1(3) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
C13A C14A C4A 121.2(3) . . ?
C13A C14A H14A 119.4 . . ?
C4A C14A H14A 119.4 . . ?
C15A C5A C4A 121.4(3) . . ?
C6A C5A C4A 120.2(3) . . ?
C6A C5A C15A 118.4(3) . . ?
C6A C18A H18A 118.9 . . ?
C17A C18A C6A 122.2(3) . . ?
C17A C18A H18A 118.9 . . ?
C1B C7B H7B 118.5 . . ?
C8B C7B H7B 118.5 . . ?
C8B C7B C1B 123.1(3) . . ?
O3B C49 C50 107.9(3) . . ?
O3B C49 H49A 110.1 . . ?
O3B C49 H49B 110.1 . . ?
C50 C49 H49A 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C27 C28 C29 114.3(3) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
O2B C16B C17B 114.9(3) . . ?
C15B C16B O2B 125.6(3) . . ?
C15B C16B C17B 119.5(3) . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C50 C51 C52 112.7(3) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
O1B C17B C18B 126.0(3) . . ?
O1B C17B C16B 114.9(3) . . ?
C18B C17B C16B 119.1(3) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C4 C3 C2 114.1(3) . . ?
H3A C3 H3B 107.6 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C45 C46 C47 114.0(3) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
O5B C81 H81A 110.0 . . ?
O5B C81 H81B 110.0 . . ?
O5B C81 C82 108.6(3) . . ?
H81A C81 H81B 108.3 . . ?
C82 C81 H81A 110.0 . . ?
C82 C81 H81B 110.0 . . ?
O1A C17A C16A 121.3(3) . . ?
C18A C17A O1A 119.1(3) . . ?
C18A C17A C16A 119.5(3) . . ?
O2B C71 H71A 110.2 . . ?
O2B C71 H71B 110.2 . . ?
O2B C71 C73 107.7(3) . . ?
H71A C71 H71B 108.5 . . ?
C73 C71 H71A 110.2 . . ?
C73 C71 H71B 110.2 . . ?
O6A C5 H5A 110.3 . . ?
O6A C5 H5B 110.3 . . ?
O6A C5 C6 107.3(3) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.3 . . ?
C2B C1B C6B 120.0(3) . . ?
C7B C1B C2B 119.0(3) . . ?
C7B C1B C6B 121.0(3) . . ?
C81 C82 H82A 108.9 . . ?
C81 C82 H82B 108.9 . . ?
C81 C82 C83 113.3(3) . . ?
H82A C82 H82B 107.7 . . ?
C83 C82 H82A 108.9 . . ?
C83 C82 H82B 108.9 . . ?
O1B C67 H67A 110.3 . . ?
O1B C67 H67B 110.3 . . ?
O1B C67 C68 107.2(3) . . ?
H67A C67 H67B 108.5 . . ?
C68 C67 H67A 110.3 . . ?
C68 C67 H67B 110.3 . . ?
O6B C75 H75C 110.5 . . ?
O6B C75 H75D 110.5 . . ?
O6B C75 H75A 110.2 . . ?
O6B C75 H75B 110.2 . . ?
O6B C75 C76 106.0(4) . . ?
O6B C75 C80 107.4(4) . . ?
H75C C75 H75D 108.7 . . ?
H75A C75 H75B 108.5 . . ?
C76 C75 H75C 110.5 . . ?
C76 C75 H75D 110.5 . . ?
C80 C75 H75A 110.2 . . ?
C80 C75 H75B 110.2 . . ?
H38A C38 H38B 107.6 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C39 C38 C37 114.7(3) . . ?
C67 C68 H68A 108.9 . . ?
C67 C68 H68B 108.9 . . ?
C67 C68 C69 113.5(3) . . ?
H68A C68 H68B 107.7 . . ?
C69 C68 H68A 108.9 . . ?
C69 C68 H68B 108.9 . . ?
H43A C43 H43B 107.6 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C42 C43 C44 114.2(4) . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C41 C42 C43 114.8(3) . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
H42A C42 H42B 107.5 . . ?
O3A C37 C38 107.4(3) . . ?
O3A C37 H37A 110.2 . . ?
O3A C37 H37B 110.2 . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
O6B C8B C9B 116.9(3) . . ?
O6B C8B C7B 124.9(3) . . ?
C7B C8B C9B 118.2(3) . . ?
C82 C83 H83A 109.2 . . ?
C82 C83 H83B 109.2 . . ?
C82 C83 C84 111.9(3) . . ?
H83A C83 H83B 107.9 . . ?
C84 C83 H83A 109.2 . . ?
C84 C83 H83B 109.2 . . ?
C71 C73 H73A 108.8 . . ?
C71 C73 H73B 108.8 . . ?
C71 C73 C72 113.7(3) . . ?
H73A C73 H73B 107.7 . . ?
C72 C73 H73A 108.8 . . ?
C72 C73 H73B 108.8 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C38 C39 C40 112.2(4) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 C3 112.4(3) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.5(3) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C5 C6 C7 111.7(3) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C68 C69 C70 111.6(4) . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C73 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C73 C72 C74 112.0(3) . . ?
H72A C72 H72B 107.9 . . ?
C74 C72 H72A 109.2 . . ?
C74 C72 H72B 109.2 . . ?
O1A C31 H31C 111.6 . . ?
O1A C31 H31D 111.6 . . ?
O1A C31 H31A 104.2 . . ?
O1A C31 H31B 104.2 . . ?
O1A C31 C33 100.7(4) . . ?
H31C C31 H31D 109.4 . . ?
H31A C31 H31B 105.5 . . ?
C33 C31 H31C 111.6 . . ?
C33 C31 H31D 111.6 . . ?
C32 C31 O1A 132.3(7) . . ?
C32 C31 H31A 104.2 . . ?
C32 C31 H31B 104.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C46 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 C46 114.0(4) . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
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 . . ?
C6 C7 H7C 109.1 . . ?
C6 C7 H7D 109.1 . . ?
C6 C7 C8 112.5(4) . . ?
H7C C7 H7D 107.8 . . ?
C8 C7 H7C 109.1 . . ?
C8 C7 H7D 109.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H78D C78 H78E 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C78 H78D 109.5 . . ?
C77 C78 H78E 109.5 . . ?
C77 C78 H78F 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C31 C33 H33A 109.3 . . ?
C31 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C35 C33 C31 111.5(5) . . ?
C35 C33 H33A 109.3 . . ?
C35 C33 H33B 109.3 . . ?
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 . . ?
C33 C35 H35A 109.6 . . ?
C33 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C33 110.5(5) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C75 C76 H76A 109.6 . . ?
C75 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
C77 C76 C75 110.1(6) . . ?
C77 C76 H76A 109.6 . . ?
C77 C76 H76B 109.6 . . ?
C35 C36 H36D 109.5 . . ?
C35 C36 H36E 109.5 . . ?
C35 C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C78 C77 H77A 111.2 . . ?
C78 C77 H77B 111.2 . . ?
C76 C77 C78 102.8(6) . . ?
C76 C77 H77A 111.2 . . ?
C76 C77 H77B 111.2 . . ?
H77A C77 H77B 109.1 . . ?
C78 C79 H79A 110.7 . . ?
C78 C79 H79B 110.7 . . ?
H79A C79 H79B 108.8 . . ?
C80 C79 C78 105.1(7) . . ?
C80 C79 H79A 110.7 . . ?
C80 C79 H79B 110.7 . . ?
C75 C80 H80A 109.2 . . ?
C75 C80 H80B 109.2 . . ?
C79 C80 C75 112.3(9) . . ?
C79 C80 H80A 109.2 . . ?
C79 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
C31 C32 H32A 111.1 . . ?
C31 C32 H32B 111.1 . . ?
C31 C32 C34 103.3(11) . . ?
H32A C32 H32B 109.1 . . ?
C34 C32 H32A 111.1 . . ?
C34 C32 H32B 111.1 . . ?
C36 C34 H34A 110.8 . . ?
C36 C34 H34B 110.8 . . ?
C32 C34 C36 105.0(10) . . ?
C32 C34 H34A 110.8 . . ?
C32 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
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
Te1A Te1B 3.1425(3) . ?
Te1A O2AB 1.912(2) . ?
Te1A O7A 2.026(2) . ?
Te1A O1AB 2.079(2) . ?
Te1A C10A 2.077(3) . ?
Te1B O2AB 2.099(2) . ?
Te1B O7B 2.022(2) . ?
Te1B O1AB 1.918(2) . ?
Te1B C10B 2.083(3) . ?
O7A C11A 1.362(4) . ?
O7B C11B 1.361(4) . ?
O5A C9A 1.373(4) . ?
O5A C4 1.459(4) . ?
O4A C12A 1.380(4) . ?
O4A C41 1.438(4) . ?
O5B C9B 1.372(4) . ?
O5B C81 1.465(4) . ?
O3B C13B 1.379(4) . ?
O3B C49 1.440(4) . ?
O4B C45 1.431(4) . ?
O4B C12B 1.387(4) . ?
O1B C17B 1.358(4) . ?
O1B C67 1.435(4) . ?
O2A C27 1.435(4) . ?
O2A C16A 1.367(4) . ?
O6A C8A 1.364(4) . ?
O6A C5 1.435(4) . ?
O2B C16B 1.367(4) . ?
O2B C71 1.431(4) . ?
O6B C75 1.436(4) . ?
O6B C8B 1.367(4) . ?
O1A C17A 1.374(4) . ?
O1A C31 1.417(5) . ?
O3A C13A 1.367(4) . ?
O3A C37 1.437(4) . ?
C10B C2B 1.420(4) . ?
C10B C9B 1.376(5) . ?
C9A C10A 1.387(4) . ?
C9A C8A 1.401(5) . ?
C4B C5B 1.457(4) . ?
C4B C14B 1.404(4) . ?
C4B C3B 1.409(4) . ?
C10A C2A 1.420(4) . ?
C2B C3B 1.459(4) . ?
C2B C1B 1.415(4) . ?
C3A C11A 1.424(4) . ?
C3A C2A 1.456(4) . ?
C3A C4A 1.417(4) . ?
C12A C11A 1.380(4) . ?
C12A C13A 1.397(5) . ?
C5B C6B 1.401(5) . ?
C5B C15B 1.414(5) . ?
C13B C14B 1.375(4) . ?
C13B C12B 1.393(5) . ?
C2A C1A 1.410(4) . ?
C14B H14B 0.9500 . ?
C3B C11B 1.420(4) . ?
C13A C14A 1.378(5) . ?
C6B C18B 1.410(4) . ?
C6B C1B 1.459(4) . ?
C4A C14A 1.409(4) . ?
C4A C5A 1.462(5) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.375(5) . ?
C7A C1A 1.408(5) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.365(5) . ?
C9B C8B 1.408(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.510(4) . ?
C11B C12B 1.387(5) . ?
C1A C6A 1.458(5) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.370(5) . ?
C15A C5A 1.415(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.510(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.502(5) . ?
C6A C5A 1.408(4) . ?
C6A C18A 1.408(5) . ?
C16A C17A 1.411(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.504(5) . ?
C50 C51 1.518(5) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.375(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.508(5) . ?
C14A H14A 0.9500 . ?
C18A H18A 0.9500 . ?
C18A C17A 1.365(5) . ?
C7B H7B 0.9500 . ?
C7B C1B 1.406(5) . ?
C7B C8B 1.376(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.521(5) . ?
C16B C17B 1.412(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.525(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.526(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.515(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.508(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C73 1.508(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.511(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.512(5) . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.574(9) . ?
C75 C80 1.522(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.513(5) . ?
C38 C39 1.510(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.521(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.519(6) . ?
C43 C44 1.519(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.517(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.520(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.512(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.521(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.528(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C74 1.522(5) . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C33 1.596(6) . ?
C31 C32 1.371(14) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.508(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C7 C8 1.523(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C78 H78D 0.9800 . ?
C78 H78E 0.9800 . ?
C78 H78F 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C77 1.595(8) . ?
C78 C79 1.652(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C35 1.491(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.455(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.530(10) . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C34 1.806(17) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.457(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C34 1.54(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
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
Te1A O7A C11A C3A 43.4(4) . . . . ?
Te1A O7A C11A C12A -140.6(2) . . . . ?
Te1A C10A C2A C3A -16.0(4) . . . . ?
Te1A C10A C2A C1A 165.4(2) . . . . ?
Te1B O7B C11B C3B 44.7(4) . . . . ?
Te1B O7B C11B C12B -137.6(2) . . . . ?
Te1B C10B C2B C3B -10.6(4) . . . . ?
Te1B C10B C2B C1B 168.7(2) . . . . ?
Te1B C10B C9B O5B 11.9(4) . . . . ?
Te1B C10B C9B C8B -174.8(2) . . . . ?
O7B C11B C12B O4B -1.4(5) . . . . ?
O7B C11B C12B C13B 178.7(3) . . . . ?
O5A C9A C10A Te1A 15.7(4) . . . . ?
O5A C9A C10A C2A -168.0(3) . . . . ?
O5A C9A C8A O6A -4.4(5) . . . . ?
O5A C9A C8A C7A 175.5(3) . . . . ?
O5A C4 C3 C2 68.3(4) . . . . ?
O4A C12A C11A O7A 1.9(4) . . . . ?
O4A C12A C11A C3A 177.9(3) . . . . ?
O4A C12A C13A O3A 3.1(4) . . . . ?
O4A C12A C13A C14A -175.2(3) . . . . ?
O4A C41 C42 C43 57.1(4) . . . . ?
O5B C9B C8B O6B -3.2(5) . . . . ?
O5B C9B C8B C7B 177.4(3) . . . . ?
O5B C81 C82 C83 -176.9(3) . . . . ?
O3B C13B C14B C4B 176.2(3) . . . . ?
O3B C13B C12B O4B 8.1(4) . . . . ?
O3B C13B C12B C11B -172.0(3) . . . . ?
O4B C45 C46 C47 -171.6(3) . . . . ?
O1B C67 C68 C69 -63.6(4) . . . . ?
O2A C27 C28 C29 -68.4(4) . . . . ?
O2A C16A C17A O1A -0.5(5) . . . . ?
O2A C16A C17A C18A -176.1(3) . . . . ?
O6A C5 C6 C7 175.9(3) . . . . ?
O2B C16B C17B O1B -1.1(4) . . . . ?
O2B C16B C17B C18B -179.1(3) . . . . ?
O2B C71 C73 C72 59.0(4) . . . . ?
O6B C75 C76 C77 70.6(7) . . . . ?
O6B C75 C80 C79 -65.7(8) . . . . ?
O1A C31 C33 C35 176.2(4) . . . . ?
O1A C31 C32 C34 83.8(12) . . . . ?
O3A C13A C14A C4A -179.0(3) . . . . ?
C10B C2B C3B C4B 170.5(3) . . . . ?
C10B C2B C3B C11B -13.2(5) . . . . ?
C10B C2B C1B C6B -173.7(3) . . . . ?
C10B C2B C1B C7B 7.3(4) . . . . ?
C10B C9B C8B O6B -176.0(3) . . . . ?
C10B C9B C8B C7B 4.5(5) . . . . ?
C9A O5A C4 C3 -151.4(3) . . . . ?
C9A C10A C2A C3A 168.0(3) . . . . ?
C9A C10A C2A C1A -10.6(5) . . . . ?
C4B C5B C6B C18B 179.8(3) . . . . ?
C4B C5B C6B C1B 0.1(5) . . . . ?
C4B C5B C15B C16B -178.1(3) . . . . ?
C4B C3B C11B O7B 172.1(3) . . . . ?
C4B C3B C11B C12B -5.5(5) . . . . ?
C10A C9A C8A O6A -176.9(3) . . . . ?
C10A C9A C8A C7A 3.1(5) . . . . ?
C10A C2A C1A C7A 8.2(4) . . . . ?
C10A C2A C1A C6A -173.7(3) . . . . ?
C2B C10B C9B O5B -170.7(3) . . . . ?
C2B C10B C9B C8B 2.6(5) . . . . ?
C2B C3B C11B O7B -4.3(5) . . . . ?
C2B C3B C11B C12B 178.1(3) . . . . ?
C3A C2A C1A C7A -170.4(3) . . . . ?
C3A C2A C1A C6A 7.7(5) . . . . ?
C3A C4A C14A C13A -3.4(5) . . . . ?
C3A C4A C5A C15A 177.1(3) . . . . ?
C3A C4A C5A C6A -1.2(4) . . . . ?
C12A O4A C41 C42 176.0(3) . . . . ?
C12A C13A C14A C4A -0.9(5) . . . . ?
C5B C4B C14B C13B 173.7(3) . . . . ?
C5B C4B C3B C2B 7.6(4) . . . . ?
C5B C4B C3B C11B -168.9(3) . . . . ?
C5B C6B C18B C17B -2.7(5) . . . . ?
C5B C6B C1B C2B -1.3(5) . . . . ?
C5B C6B C1B C7B 177.7(3) . . . . ?
C5B C15B C16B O2B 179.2(3) . . . . ?
C5B C15B C16B C17B -0.8(5) . . . . ?
C11A C3A C2A C10A -9.2(5) . . . . ?
C11A C3A C2A C1A 169.3(3) . . . . ?
C11A C3A C4A C14A 5.9(4) . . . . ?
C11A C3A C4A C5A -172.8(3) . . . . ?
C11A C12A C13A O3A -179.2(3) . . . . ?
C11A C12A C13A C14A 2.5(5) . . . . ?
C13B O3B C49 C50 -170.3(3) . . . . ?
C2A C3A C11A O7A -4.4(5) . . . . ?
C2A C3A C11A C12A 179.8(3) . . . . ?
C2A C3A C4A C14A -178.2(3) . . . . ?
C2A C3A C4A C5A 3.1(4) . . . . ?
C2A C1A C6A C5A -5.8(5) . . . . ?
C2A C1A C6A C18A 173.0(3) . . . . ?
C14B C4B C5B C6B 178.3(3) . . . . ?
C14B C4B C5B C15B -4.8(5) . . . . ?
C14B C4B C3B C2B -174.0(3) . . . . ?
C14B C4B C3B C11B 9.5(5) . . . . ?
C14B C13B C12B O4B -171.3(3) . . . . ?
C14B C13B C12B C11B 8.6(5) . . . . ?
C3B C4B C5B C6B -3.3(5) . . . . ?
C3B C4B C5B C15B 173.6(3) . . . . ?
C3B C4B C14B C13B -4.7(5) . . . . ?
C3B C2B C1B C6B 5.6(4) . . . . ?
C3B C2B C1B C7B -173.4(3) . . . . ?
C3B C11B C12B O4B 176.3(3) . . . . ?
C3B C11B C12B C13B -3.6(5) . . . . ?
C13A O3A C37 C38 168.6(3) . . . . ?
C13A C12A C11A O7A -175.8(3) . . . . ?
C13A C12A C11A C3A 0.2(5) . . . . ?
C6B C5B C15B C16B -1.1(5) . . . . ?
C6B C18B C17B O1B -176.9(3) . . . . ?
C6B C18B C17B C16B 0.9(5) . . . . ?
C4A C3A C11A O7A 171.4(3) . . . . ?
C4A C3A C11A C12A -4.4(5) . . . . ?
C4A C3A C2A C10A 175.1(3) . . . . ?
C4A C3A C2A C1A -6.4(5) . . . . ?
C7A C1A C6A C5A 172.2(3) . . . . ?
C7A C1A C6A C18A -8.9(5) . . . . ?
C15B C5B C6B C18B 2.8(5) . . . . ?
C15B C5B C6B C1B -177.0(3) . . . . ?
C15B C16B C17B O1B 178.9(3) . . . . ?
C15B C16B C17B C18B 0.9(5) . . . . ?
C9B O5B C81 C82 -131.7(3) . . . . ?
C9B C10B C2B C3B 172.2(3) . . . . ?
C9B C10B C2B C1B -8.5(5) . . . . ?
C45 O4B C12B C13B -90.4(4) . . . . ?
C45 O4B C12B C11B 89.7(4) . . . . ?
C45 C46 C47 C48 -67.2(5) . . . . ?
C8A O6A C5 C6 175.6(3) . . . . ?
C8A C9A C10A Te1A -171.3(2) . . . . ?
C8A C9A C10A C2A 5.0(5) . . . . ?
C8A C7A C1A C2A -0.7(5) . . . . ?
C8A C7A C1A C6A -178.8(3) . . . . ?
C1A C7A C8A O6A 174.8(3) . . . . ?
C1A C7A C8A C9A -5.2(5) . . . . ?
C1A C6A C5A C4A 2.5(4) . . . . ?
C1A C6A C5A C15A -175.9(3) . . . . ?
C1A C6A C18A C17A 178.4(3) . . . . ?
C15A C16A C17A O1A 179.9(3) . . . . ?
C15A C16A C17A C18A 4.3(5) . . . . ?
C12B O4B C45 C46 175.2(3) . . . . ?
C12B C13B C14B C4B -4.5(5) . . . . ?
C27 O2A C16A C15A 2.5(5) . . . . ?
C27 O2A C16A C17A -177.0(3) . . . . ?
C27 C28 C29 C30 -177.4(3) . . . . ?
C4 O5A C9A C10A -129.9(3) . . . . ?
C4 O5A C9A C8A 57.5(4) . . . . ?
C4 C3 C2 C1 -175.5(3) . . . . ?
C6A C18A C17A O1A -177.8(3) . . . . ?
C6A C18A C17A C16A -2.1(5) . . . . ?
C16A O2A C27 C28 177.1(3) . . . . ?
C16A C15A C5A C4A 178.5(3) . . . . ?
C16A C15A C5A C6A -3.2(5) . . . . ?
C18B C6B C1B C2B 179.0(3) . . . . ?
C18B C6B C1B C7B -2.0(5) . . . . ?
C41 O4A C12A C11A 81.8(4) . . . . ?
C41 O4A C12A C13A -100.5(3) . . . . ?
C14A C4A C5A C15A -1.6(5) . . . . ?
C14A C4A C5A C6A -179.9(3) . . . . ?
C5A C4A C14A C13A 175.3(3) . . . . ?
C5A C15A C16A O2A 178.8(3) . . . . ?
C5A C15A C16A C17A -1.7(5) . . . . ?
C5A C6A C18A C17A -2.7(5) . . . . ?
C18A C6A C5A C4A -176.4(3) . . . . ?
C18A C6A C5A C15A 5.2(4) . . . . ?
C49 O3B C13B C14B -16.0(5) . . . . ?
C49 O3B C13B C12B 164.6(3) . . . . ?
C49 C50 C51 C52 174.4(3) . . . . ?
C16B O2B C71 C73 -173.8(3) . . . . ?
C51 C50 C49 O3B 64.2(4) . . . . ?
C17B O1B C67 C68 171.7(3) . . . . ?
C81 O5B C9B C10B -130.3(3) . . . . ?
C81 O5B C9B C8B 56.7(4) . . . . ?
C81 C82 C83 C84 179.7(3) . . . . ?
C17A O1A C31 C33 -156.5(3) . . . . ?
C17A O1A C31 C32 176.1(9) . . . . ?
C71 O2B C16B C15B -8.1(5) . . . . ?
C71 O2B C16B C17B 172.0(3) . . . . ?
C71 C73 C72 C74 166.7(4) . . . . ?
C5 O6A C8A C9A -179.3(3) . . . . ?
C5 O6A C8A C7A 0.7(5) . . . . ?
C5 C6 C7 C8 -178.9(4) . . . . ?
C1B C2B C3B C4B -8.8(4) . . . . ?
C1B C2B C3B C11B 167.5(3) . . . . ?
C1B C6B C18B C17B 177.0(3) . . . . ?
C1B C7B C8B O6B 174.9(3) . . . . ?
C1B C7B C8B C9B -5.6(5) . . . . ?
C67 O1B C17B C18B 2.1(5) . . . . ?
C67 O1B C17B C16B -175.8(3) . . . . ?
C67 C68 C69 C70 -173.7(4) . . . . ?
C75 O6B C8B C9B -166.5(3) . . . . ?
C75 O6B C8B C7B 13.0(5) . . . . ?
C75 C76 C77 C78 -174.5(5) . . . . ?
C37 O3A C13A C12A -178.4(3) . . . . ?
C37 O3A C13A C14A -0.2(5) . . . . ?
C37 C38 C39 C40 174.6(4) . . . . ?
C8B O6B C75 C76 154.7(4) . . . . ?
C8B O6B C75 C80 -173.9(5) . . . . ?
C8B C7B C1B C2B -0.5(5) . . . . ?
C8B C7B C1B C6B -179.5(3) . . . . ?
C39 C38 C37 O3A 55.7(4) . . . . ?
C31 O1A C17A C16A 64.8(4) . . . . ?
C31 O1A C17A C18A -119.7(4) . . . . ?
C31 C33 C35 C36 176.4(5) . . . . ?
C31 C32 C34 C36 -169.8(9) . . . . ?
C44 C43 C42 C41 58.6(5) . . . . ?
C78 C79 C80 C75 173.0(6) . . . . ?
