#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:53:19 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561182.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_1561182
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         'C98 H124 Cl2 O17 Te2'
_chemical_formula_sum            'C98 H124 Cl2 O17 Te2'
_chemical_formula_weight         1900.06
_chemical_name_common            IM-1
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-08-10
_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                 105.560(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.942(2)
_cell_length_b                   17.3698(11)
_cell_length_c                   29.2185(18)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.60
_cell_volume                     18550.6(19)
_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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0431
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            92164
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.011
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0678
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0434 after correction.
The Ratio of minimum to maximum transmission is 0.7275.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             7888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.327
_refine_diff_density_min         -2.036
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         16335
_refine_ls_number_restraints     1372
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0876
_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)+(0.1140P)²+137.3597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9982
_reflns_number_total             16335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00397f2.cif
_cod_data_source_block           mo_0612_0m
_cod_depositor_comments
'Adding full bibliography for 1561180--1561185.cif.'
_cod_original_cell_volume        18550.3(19)
_cod_database_code               1561182
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.915
_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
2. Restrained distances
 C41A-C40A = C39A-C38A
 1.54 with sigma of 0.02
 C33B-C32B = C37B-C36B
 1.56 with sigma of 0.02
 C61B-C65B
 1.47 with sigma of 0.02
 C60B-C65B
 2.411 with sigma of 0.02
 C35B-C37B
 2.5 with sigma of 0.02
 C64B-C65B
 1.5 with sigma of 0.02
 C33A-C35A
 2.5 with sigma of 0.02
 C63B-C65B
 2.476 with sigma of 0.02
 C62B-C61B
 1.5 with sigma of 0.02
 C49B-C48B
 1.58 with sigma of 0.02
 C49B-C47B
 2.5 with sigma of 0.02
 C41A-C37A = C38A-C37A
 1.56 with sigma of 0.02
 C30B-C8 = C34B-C35B
 1.56 with sigma of 0.02
 C36B-C35B
 1.5 with sigma of 0.02
 C48B-C46B
 2.5 with sigma of 0.02
 C34A-C33A
 1.56 with sigma of 0.02
 C34A-C32A
 2.5 with sigma of 0.02
 O2B-C34B = O2B-C30B
 1.45 with sigma of 0.02
 C6-C76 = C22-C76
 1.56 with sigma of 0.02
 C74-C22
 2.5 with sigma of 0.02
 C74-C6
 2.5 with sigma of 0.02
 C36A-C41A
 2.5 with sigma of 0.02
 C59B-O2A
 1.47 with sigma of 0.02
 C63B-C64B
 1.47 with sigma of 0.02
 C60B-C61B
 1.47 with sigma of 0.02
 C60B-C59B
 1.5 with sigma of 0.02
 C28B-C26B
 2.476 with sigma of 0.02
 C59B-C61B
 2.476 with sigma of 0.02
 C61B-C62B
 1.52 with sigma of 0.02
 C50B-C48B
 1.52 with sigma of 0.02
 C36A-O3A
 1.47 with sigma of 0.02
 C62B-C60B
 2.52 with sigma of 0.04
 C60B-C62B
 2.52 with sigma of 0.04
 C59B-C64B
 2.52 with sigma of 0.04
 C22-C76 \\sim C6-C76
 with sigma of 0.02
 C41A-C37A \\sim C38A-C37A
 with sigma of 0.02
 C41A-C40A \\sim C39A-C38A
 with sigma of 0.02
 O2B-C34B \\sim O2B-C30B
 with sigma of 0.02
 C56B-C55B \\sim C57B-C56B \\sim C58B-C57B
 with sigma of 0.02
 C32B-C8 \\sim C36B-C35B
 with sigma of 0.02
3. Rigid bond restraints
 C34A, C35A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28B, C29B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37A, C38A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. 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
Uanis(C32A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62B) \\sim Ueq, Uanis(C61B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C59B, C65B, C60B, C61B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C63B, C64B, C65B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C59B, C60B, C61B, C62B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C48B, C49B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1A, C6A'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C6A'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1, O1B', C1B', C2B', C3B', C4B', C5B', C6B', C7B'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O7A, Cl1A, O1A', C1A', C2A', C3A', C4A', C5A', C6A', C8A'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C48B, C50B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2A, C63B, C64B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C59B, C60B, C61B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(H59A)=Sof(H59B)=Sof(H48A)=Sof(H48B)=Sof(C63B)=Sof(H63A)=Sof(H63B)=
 Sof(C64B)=Sof(H64A)=Sof(H64B)=Sof(C65B)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C50B)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(Cl1)=Sof(O1B')=Sof(C1B')=Sof(C2B')=
 Sof(C3B')=Sof(H3B')=Sof(C4B')=Sof(H4B')=Sof(C5B')=Sof(H5B')=Sof(C6B')=
 Sof(C7B')=Sof(H7B')=1-FVAR(1)
 Sof(H59C)=Sof(H59D)=Sof(H48C)=Sof(H48D)=Sof(Cl1A)=Sof(O1A')=Sof(C1A')=
 Sof(C2A')=Sof(C3A')=Sof(H3A')=Sof(C4A')=Sof(H4A')=Sof(C5A')=Sof(H5A')=
 Sof(C6A')=Sof(C8A')=Sof(H8A')=Sof(C60B)=Sof(H60A)=Sof(H60B)=Sof(C61B)=
 Sof(H61A)=Sof(H61B)=Sof(C62B)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C49B)=
 Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(1)
 Fixed Sof: H37A(0.5) H37B(0.5) H37C(0.5) H37D(0.5) H76A(0.5) H76B(0.5)
 H76C(0.5) H76D(0.5) C34B(0.5) H34C(0.5) H34D(0.5) C35B(0.5) H35D(0.5)
 H35E(0.5) C36B(0.5) H36C(0.5) H36D(0.5) C37B(0.5) H37E(0.5) H37F(0.5)
 H37G(0.5) C41A(0.5) H41D(0.5) H41E(0.5) C40A(0.5) H40C(0.5) H40D(0.5)
 H40E(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C30B(0.5) H30A(0.5) H30B(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) C32B(0.5) H32C(0.5) H32D(0.5) C33B(0.5) H33C(0.5)
 H33D(0.5) H33E(0.5) C38A(0.5) H38C(0.5) H38D(0.5) C39A(0.5) H39C(0.5)
 H39D(0.5) H39E(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
7.a Riding coordinates:
 C65B(H65A,H65B,H65C), C37B(H37E,H37F,H37G), C33B(H33C,H33D,H33E)
7.b Secondary CH2 refined with riding coordinates:
 C27B(H27A,H27B), C28B(H28A,H28B), C55B(H55A,H55B), C56B(H56A,H56B), C57B(H57A,
 H57B), C51B(H51A,H51B), C52B(H52A,H52B), C47B(H47A,H47B), C32A(H32A,H32B),
 C33A(H33A,H33B), C38B(H38A,H38B), C39B(H39A,H39B), C36A(H36A,H36B), C37A(H37A,
 H37B), C37A(H37C,H37D), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B),
 C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C76(H76C,H76D), C42B(H42A,
 H42B), C43B(H43A,H43B), C44B(H44A,H44B), C26B(H26A,H26B), C59B(H59A,H59B),
 C59B(H59C,H59D), C53B(H53A,H53B), C46B(H46A,H46B), C48B(H48C,H48D), C48B(H48A,
 H48B), C34A(H34A,H34B), C40B(H40A,H40B), C63B(H63A,H63B), C64B(H64A,H64B),
 C34B(H34C,H34D), C35B(H35D,H35E), C36B(H36C,H36D), C41A(H41D,H41E), C60B(H60A,
 H60B), C61B(H61A,H61B), C30B(H30A,H30B), C8(H8A,H8B), C32B(H32C,H32D),
 C38A(H38C,H38D)
7.c Aromatic/amide H refined with riding coordinates:
 C15A(H15A), C18A(H18A), C7A(H7A), C14A(H14A), C15B(H15B), C18B(H18B),
 C7B(H7B), C25B(H25B), C24B(H24B), C23B(H23B), C21B(H21B), C14B(H14B),
 C3A'(H3A'), C4A'(H4A'), C5A'(H5A'), C8A'(H8A'), C3B'(H3B'), C4B'(H4B'),
 C5B'(H5B'), C7B'(H7B')
7.d Fitted hexagon refined as free rotating group:
 C2A'(C3A',C4A',C5A',C6A',C8A'), C2B'(C3B',C4B',C5B',C6B',C7B')
7.e Idealised Me refined as rotating group:
 C41B(H41A,H41B,H41C), C73(H73A,H73B,H73C), C45B(H45A,H45B,H45C), C29B(H29A,
 H29B,H29C), C58B(H58A,H58B,H58C), C54B(H54A,H54B,H54C), C35A(H35A,H35B,H35C),
 C40A(H40C,H40D,H40E), C50B(H50A,H50B,H50C), C6(H6A,H6B,H6C), C62B(H62A,H62B,
 H62C), C39A(H39C,H39D,H39E), C49B(H49A,H49B,H49C), C22(H22A,H22B,H22C)
;
_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
Te1B Te 0.41040(2) 0.54984(3) 0.58280(2) 0.0925(2) Uani 1 1 d . U . . .
Te1A Te 0.31144(2) 0.54656(3) 0.59226(2) 0.0866(2) Uani 1 1 d . U . . .
Cl1B Cl 0.61270(8) 0.5096(3) 0.62166(13) 0.1622(15) Uani 1 1 d . U . . .
O1 O 0.35931(14) 0.5242(4) 0.5827(2) 0.106(2) Uani 1 1 d . U . . .
O7B O 0.47200(16) 0.5615(4) 0.5930(3) 0.0975(18) Uani 1 1 d . U . . .
O8B O 0.45145(17) 0.6053(4) 0.5186(3) 0.116(2) Uani 1 1 d . U . . .
O7A O 0.25101(15) 0.5755(3) 0.59018(18) 0.0823(14) Uani 1 1 d . U . . .
O4A O 0.3508(2) 0.5623(4) 0.7067(2) 0.122(2) Uani 1 1 d . U . . .
O3A O 0.36557(19) 0.6954(4) 0.7602(2) 0.120(2) Uani 1 1 d D U . . .
O2A O 0.3278(2) 1.0621(4) 0.6289(2) 0.125(3) Uani 1 1 d D U . . .
O1A O 0.29856(17) 1.0596(3) 0.5395(2) 0.0889(16) Uani 1 1 d . U . . .
O6A O 0.27678(14) 0.6807(3) 0.41829(17) 0.0760(13) Uani 1 1 d . U . . .
O5A O 0.28425(13) 0.5551(3) 0.47419(18) 0.0728(13) Uani 1 1 d . U . . .
O3B O 0.39536(17) 0.8603(4) 0.5485(3) 0.106(2) Uani 1 1 d . U . . .
O4B O 0.38260(16) 0.7051(4) 0.5204(3) 0.108(2) Uani 1 1 d . U . . .
O2B O 0.4714(2) 0.9274(4) 0.8002(3) 0.148(3) Uani 1 1 d D U . . .
O1B O 0.48403(18) 0.8127(3) 0.8588(3) 0.111(2) Uani 1 1 d . U . . .
O6B O 0.45639(17) 0.4194(3) 0.7576(2) 0.106(2) Uani 1 1 d . U . . .
O5B O 0.43289(16) 0.4089(3) 0.6613(2) 0.1002(19) Uani 1 1 d . U . . .
C17A C 0.3064(2) 0.9887(5) 0.5602(3) 0.078(2) Uani 1 1 d . U . . .
C15A C 0.3290(2) 0.9230(6) 0.6347(3) 0.092(2) Uani 1 1 d . U . . .
H15A H 0.338099 0.925158 0.668295 0.110 Uiso 1 1 calc R U . . .
C5A C 0.3229(2) 0.8510(5) 0.6121(3) 0.075(2) Uani 1 1 d . U . . .
C6A C 0.30884(18) 0.8487(5) 0.5618(2) 0.0673(18) Uani 1 1 d . U . . .
C18A C 0.30062(18) 0.9193(5) 0.5374(3) 0.0690(18) Uani 1 1 d . U . . .
H18A H 0.290675 0.918543 0.503945 0.083 Uiso 1 1 calc R U . . .
C1A C 0.30259(17) 0.7752(4) 0.5367(2) 0.0650(17) Uani 1 1 d . U . . .
C7A C 0.29127(17) 0.7663(4) 0.4866(2) 0.0658(17) Uani 1 1 d . U . . .
H7A H 0.286817 0.810842 0.466980 0.079 Uiso 1 1 calc R U . . .
C8A C 0.28662(18) 0.6949(5) 0.4658(3) 0.0678(18) Uani 1 1 d . U . . .
C9A C 0.29144(17) 0.6269(4) 0.4941(3) 0.0667(18) Uani 1 1 d . U . . .
C10A C 0.30151(17) 0.6356(5) 0.5417(3) 0.0701(19) Uani 1 1 d . U . . .
C2A C 0.30808(17) 0.7088(5) 0.5635(2) 0.0695(19) Uani 1 1 d . U . . .
C4A C 0.3301(2) 0.7786(5) 0.6396(3) 0.077(2) Uani 1 1 d . U . . .
C14A C 0.3451(2) 0.7724(6) 0.6892(3) 0.091(2) Uani 1 1 d . U . . .
H14A H 0.351440 0.818402 0.707030 0.109 Uiso 1 1 calc R U . . .
C13A C 0.3509(2) 0.7041(6) 0.7128(3) 0.101(3) Uani 1 1 d . U . . .
C11A C 0.3275(2) 0.6390(5) 0.6387(3) 0.089(2) Uani 1 1 d . U . . .
C11B C 0.4100(2) 0.6679(5) 0.5976(4) 0.093(3) Uani 1 1 d . U . . .
C12B C 0.3998(2) 0.7261(6) 0.5657(4) 0.095(3) Uani 1 1 d . U . . .
C13B C 0.4050(2) 0.8031(6) 0.5817(4) 0.097(3) Uani 1 1 d . U . . .
C4B C 0.4284(2) 0.7579(5) 0.6633(4) 0.095(3) Uani 1 1 d . U . . .
C3B C 0.4240(2) 0.6829(5) 0.6463(4) 0.093(3) Uani 1 1 d . U . . .
C5B C 0.4430(2) 0.7699(5) 0.7144(4) 0.096(3) Uani 1 1 d . U . . .
C15B C 0.4491(3) 0.8442(5) 0.7338(4) 0.107(3) Uani 1 1 d . U . . .
H15B H 0.443473 0.887363 0.713164 0.128 Uiso 1 1 calc R U . . .
C16B C 0.4631(3) 0.8561(5) 0.7816(4) 0.106(3) Uani 1 1 d . U . . .
C18B C 0.4656(2) 0.7193(5) 0.7940(4) 0.099(3) Uani 1 1 d . U . . .
H18B H 0.471560 0.676625 0.815077 0.119 Uiso 1 1 calc R U . . .
C6B C 0.4515(2) 0.7063(5) 0.7452(4) 0.096(3) Uani 1 1 d . U . . .
C7B C 0.4534(2) 0.5593(5) 0.7540(3) 0.091(3) Uani 1 1 d . U . . .
H7B H 0.462029 0.563553 0.787586 0.109 Uiso 1 1 calc R U . . .
C8B C 0.4486(2) 0.4875(5) 0.7337(4) 0.094(3) Uani 1 1 d . U . . .
C10B C 0.4282(2) 0.5440(5) 0.6577(3) 0.088(2) Uani 1 1 d . U . . .
C2B C 0.4333(2) 0.6182(5) 0.6781(3) 0.086(2) Uani 1 1 d . U . . .
C27B C 0.5060(3) 0.7891(6) 0.9411(4) 0.112(3) Uani 1 1 d . U . . .
H27A H 0.515753 0.748614 0.964988 0.135 Uiso 1 1 calc R U . . .
H27B H 0.526311 0.825067 0.941190 0.135 Uiso 1 1 calc R U . . .
C28B C 0.4770(3) 0.8315(7) 0.9552(4) 0.134(4) Uani 1 1 d D U . . .
H28A H 0.459086 0.794960 0.962142 0.160 Uiso 1 1 calc R U . . .
H28B H 0.463957 0.865883 0.929097 0.160 Uiso 1 1 calc R U . . .
C55B C 0.2808(2) 1.0616(4) 0.4898(3) 0.077(2) Uani 1 1 d D U . . .
H55A H 0.257886 1.031297 0.482865 0.092 Uiso 1 1 calc R U . . .
H55B H 0.296935 1.039075 0.471697 0.092 Uiso 1 1 calc R U . . .
C56B C 0.2725(2) 1.1442(5) 0.4756(3) 0.087(2) Uani 1 1 d D U . . .
H56A H 0.295402 1.174528 0.484908 0.104 Uiso 1 1 calc R U . . .
H56B H 0.255478 1.165217 0.492824 0.104 Uiso 1 1 calc R U . . .
C57B C 0.2557(3) 1.1528(5) 0.4228(3) 0.103(3) Uani 1 1 d D U . . .
H57A H 0.232961 1.121791 0.413515 0.123 Uiso 1 1 calc R U . . .
H57B H 0.272821 1.131917 0.405666 0.123 Uiso 1 1 calc R U . . .
C51B C 0.2720(2) 0.7458(5) 0.3874(3) 0.080(2) Uani 1 1 d . U . . .
H51A H 0.295154 0.775093 0.393107 0.096 Uiso 1 1 calc R U . . .
H51B H 0.252911 0.780259 0.393239 0.096 Uiso 1 1 calc R U . . .
C52B C 0.2607(3) 0.7165(6) 0.3367(3) 0.090(2) Uani 1 1 d . U . . .
H52A H 0.280292 0.683216 0.331036 0.108 Uiso 1 1 calc R U . . .
H52B H 0.238278 0.684943 0.331923 0.108 Uiso 1 1 calc R U . . .
C47B C 0.2973(3) 0.4554(6) 0.4249(4) 0.105(3) Uani 1 1 d D U . . .
H47A H 0.317564 0.424350 0.418990 0.126 Uiso 1 1 calc R U . . .
H47B H 0.283468 0.422302 0.441522 0.126 Uiso 1 1 calc R U . . .
C32A C 0.3360(4) 0.5410(7) 0.7466(4) 0.140(4) Uani 1 1 d D U . . .
H32A H 0.309083 0.548019 0.737494 0.167 Uiso 1 1 calc R U . . .
H32B H 0.346679 0.574190 0.774389 0.167 Uiso 1 1 calc R U . . .
C33A C 0.3454(6) 0.4575(9) 0.7590(7) 0.228(9) Uani 1 1 d D U . . .
H33A H 0.370482 0.447438 0.756478 0.274 Uiso 1 1 calc R U . . .
H33B H 0.345319 0.448687 0.792450 0.274 Uiso 1 1 calc R U . . .
C38B C 0.4696(3) 0.4223(5) 0.8078(4) 0.105(3) Uani 1 1 d . U . . .
H38A H 0.450296 0.441462 0.821917 0.126 Uiso 1 1 calc R U . . .
H38B H 0.490944 0.457254 0.817293 0.126 Uiso 1 1 calc R U . . .
C39B C 0.4806(3) 0.3411(5) 0.8247(4) 0.114(3) Uani 1 1 d . U . . .
H39A H 0.499352 0.321951 0.809615 0.137 Uiso 1 1 calc R U . . .
H39B H 0.459045 0.306760 0.815230 0.137 Uiso 1 1 calc R U . . .
C41B C 0.5093(4) 0.2570(7) 0.8964(5) 0.167(6) Uani 1 1 d . U . . .
H41A H 0.526423 0.238206 0.879078 0.250 Uiso 1 1 calc R U . . .
H41B H 0.488293 0.222095 0.890956 0.250 Uiso 1 1 calc R U . . .
H41C H 0.521646 0.259072 0.930427 0.250 Uiso 1 1 calc R U . . .
C19B C 0.4761(2) 0.5828(5) 0.5536(5) 0.098(3) Uani 1 1 d . U . . .
C20B C 0.5147(3) 0.5780(5) 0.5479(4) 0.098(3) Uani 1 1 d . U . . .
C25B C 0.5214(3) 0.6045(6) 0.5065(5) 0.116(3) Uani 1 1 d . U . . .
H25B H 0.501824 0.624570 0.482013 0.139 Uiso 1 1 calc R U . . .
C24B C 0.5565(3) 0.6025(7) 0.5001(5) 0.129(4) Uani 1 1 d . U . . .
H24B H 0.561203 0.620620 0.471549 0.154 Uiso 1 1 calc R U . . .
C23B C 0.5843(3) 0.5732(7) 0.5368(5) 0.125(4) Uani 1 1 d . U . . .
H23B H 0.608587 0.571646 0.533670 0.150 Uiso 1 1 calc R U . . .
C22B C 0.5773(3) 0.5462(6) 0.5778(5) 0.112(3) Uani 1 1 d . U . . .
C21B C 0.5425(2) 0.5490(5) 0.5832(4) 0.097(3) Uani 1 1 d . U . . .
H21B H 0.537787 0.530554 0.611612 0.117 Uiso 1 1 calc R U . . .
C36A C 0.3730(3) 0.7622(7) 0.7888(3) 0.119(4) Uani 1 1 d D U . . .
H36A H 0.350645 0.793746 0.784801 0.143 Uiso 1 1 calc R U . . .
H36B H 0.392111 0.793915 0.780537 0.143 Uiso 1 1 calc R U . . .
C37A C 0.3862(4) 0.7317(9) 0.8390(4) 0.157(5) Uani 1 1 d D U . . .
H37A H 0.374749 0.680920 0.840558 0.188 Uiso 0.5 1 calc R U P A 1
H37B H 0.412989 0.723835 0.846707 0.188 Uiso 0.5 1 calc R U P A 1
H37C H 0.397536 0.680496 0.838629 0.188 Uiso 0.5 1 calc R U P B 2
H37D H 0.405015 0.766816 0.858204 0.188 Uiso 0.5 1 calc R U P B 2
C70 C 0.4016(4) 0.9396(6) 0.5638(4) 0.125(4) Uani 1 1 d . U . . .
H70A H 0.385979 0.951805 0.585162 0.151 Uiso 1 1 calc R U . . .
H70B H 0.427399 0.945586 0.582336 0.151 Uiso 1 1 calc R U . . .
C71 C 0.3939(4) 0.9931(7) 0.5254(5) 0.132(4) Uani 1 1 d . U . . .
H71A H 0.368507 0.984337 0.505816 0.158 Uiso 1 1 calc R U . . .
H71B H 0.410449 0.982264 0.505190 0.158 Uiso 1 1 calc R U . . .
C72 C 0.3980(4) 1.0804(7) 0.5403(5) 0.150(5) Uani 1 1 d . U . . .
H72A H 0.381911 1.092406 0.561097 0.180 Uiso 1 1 calc R U . . .
H72B H 0.423568 1.091338 0.558212 0.180 Uiso 1 1 calc R U . . .
C73 C 0.3872(5) 1.1303(9) 0.4951(6) 0.181(6) Uani 1 1 d . U . . .
H73A H 0.397152 1.107467 0.470561 0.271 Uiso 1 1 calc R U . . .
H73B H 0.397079 1.182374 0.502425 0.271 Uiso 1 1 calc R U . . .
H73C H 0.360458 1.132942 0.483537 0.271 Uiso 1 1 calc R U . . .
C74 C 0.3796(3) 0.6924(7) 0.4391(4) 0.117(3) Uani 1 1 d D U . . .
H74A H 0.392715 0.642514 0.444774 0.140 Uiso 1 1 calc R U . . .
H74B H 0.353094 0.681891 0.432607 0.140 Uiso 1 1 calc R U . . .
C75 C 0.3921(3) 0.7433(6) 0.4839(5) 0.119(4) Uani 1 1 d . U . . .
H75A H 0.418919 0.751447 0.492077 0.143 Uiso 1 1 calc R U . . .
H75B H 0.379896 0.794124 0.478361 0.143 Uiso 1 1 calc R U . . .
C76 C 0.3870(5) 0.7305(9) 0.3975(6) 0.172(6) Uani 1 1 d D U . . .
H76A H 0.379384 0.694012 0.370694 0.206 Uiso 0.5 1 calc R U P C 1
H76B H 0.370137 0.774985 0.389786 0.206 Uiso 0.5 1 calc R U P C 1
H76C H 0.372454 0.778550 0.391420 0.206 Uiso 0.5 1 calc R U P D 2
H76D H 0.413145 0.745649 0.406219 0.206 Uiso 0.5 1 calc R U P D 2
C42B C 0.4082(3) 0.3532(7) 0.6711(4) 0.133(4) Uani 1 1 d . U . . .
H42A H 0.399828 0.370837 0.698673 0.160 Uiso 1 1 calc R U . . .
H42B H 0.421354 0.303934 0.679901 0.160 Uiso 1 1 calc R U . . .
C43B C 0.3767(4) 0.3403(9) 0.6315(5) 0.155(5) Uani 1 1 d . U . . .
H43A H 0.362126 0.299628 0.641513 0.186 Uiso 1 1 calc R U . . .
H43B H 0.361933 0.387960 0.627695 0.186 Uiso 1 1 calc R U . . .
C44B C 0.3790(4) 0.3197(9) 0.5854(5) 0.155(5) Uani 1 1 d . U . . .
H44A H 0.392508 0.270351 0.588443 0.186 Uiso 1 1 calc R U . . .
H44B H 0.394425 0.358854 0.575492 0.186 Uiso 1 1 calc R U . . .
C45B C 0.3463(4) 0.3108(12) 0.5465(6) 0.227(9) Uani 1 1 d . U . . .
H45A H 0.353137 0.299996 0.517129 0.341 Uiso 1 1 calc R U . . .
H45B H 0.331904 0.358452 0.542699 0.341 Uiso 1 1 calc R U . . .
H45C H 0.331608 0.268131 0.553399 0.341 Uiso 1 1 calc R U . . .
C3A C 0.32189(19) 0.7101(5) 0.6147(3) 0.074(2) Uani 1 1 d . U . . .
C12A C 0.3421(2) 0.6340(6) 0.6875(3) 0.099(3) Uani 1 1 d . U . . .
C16A C 0.3221(3) 0.9889(6) 0.6099(3) 0.091(2) Uani 1 1 d . U . . .
C14B C 0.4191(2) 0.8175(6) 0.6300(4) 0.104(3) Uani 1 1 d . U . . .
H14B H 0.422513 0.869333 0.640651 0.124 Uiso 1 1 calc R U . . .
C17B C 0.4711(2) 0.7934(5) 0.8121(4) 0.102(3) Uani 1 1 d . U . . .
C1B C 0.4461(2) 0.6268(5) 0.7264(4) 0.088(2) Uani 1 1 d . U . . .
C9B C 0.4356(2) 0.4792(5) 0.6837(4) 0.092(3) Uani 1 1 d . U . . .
C26B C 0.4934(3) 0.7526(5) 0.8932(4) 0.107(3) Uani 1 1 d D U . . .
H26A H 0.513064 0.720205 0.886951 0.128 Uiso 1 1 calc R U . . .
H26B H 0.471810 0.719573 0.891538 0.128 Uiso 1 1 calc R U . . .
C29B C 0.4946(4) 0.8782(9) 0.9989(6) 0.182(6) Uani 1 1 d . U . . .
H29A H 0.507955 0.921602 0.990045 0.273 Uiso 1 1 calc R U . . .
H29B H 0.511716 0.845622 1.021975 0.273 Uiso 1 1 calc R U . . .
H29C H 0.475707 0.897684 1.013023 0.273 Uiso 1 1 calc R U . . .
C59B C 0.3408(4) 1.0677(7) 0.6793(4) 0.148(4) Uani 1 1 d D U . . .
H59A H 0.357159 1.024152 0.692730 0.178 Uiso 0.382(8) 1 calc R U P E 1
H59B H 0.320398 1.069584 0.694368 0.178 Uiso 0.382(8) 1 calc R U P E 1
H59C H 0.367306 1.055706 0.689584 0.178 Uiso 0.618(8) 1 calc R U P E 2
H59D H 0.327767 1.030589 0.694555 0.178 Uiso 0.618(8) 1 calc R U P E 2
C58B C 0.2466(4) 1.2354(6) 0.4073(4) 0.127(4) Uani 1 1 d D U . . .
H58A H 0.237737 1.237694 0.372622 0.191 Uiso 1 1 calc R U . . .
H58B H 0.268668 1.267203 0.417966 0.191 Uiso 1 1 calc R U . . .
H58C H 0.227665 1.254847 0.421432 0.191 Uiso 1 1 calc R U . . .
C53B C 0.2535(3) 0.7822(7) 0.3013(3) 0.113(3) Uani 1 1 d . U . . .
H53A H 0.276550 0.811244 0.304765 0.135 Uiso 1 1 calc R U . . .
H53B H 0.235500 0.817626 0.308941 0.135 Uiso 1 1 calc R U . . .
C54B C 0.2392(4) 0.7563(9) 0.2496(4) 0.144(5) Uani 1 1 d . U . . .
H54A H 0.237285 0.800986 0.228550 0.215 Uiso 1 1 calc R U . . .
H54B H 0.215014 0.732752 0.244840 0.215 Uiso 1 1 calc R U . . .
H54C H 0.256097 0.718644 0.242172 0.215 Uiso 1 1 calc R U . . .
C46B C 0.3130(2) 0.5232(6) 0.4561(4) 0.100(3) Uani 1 1 d D U . . .
H46A H 0.333719 0.506262 0.482736 0.120 Uiso 1 1 calc R U . . .
H46B H 0.322100 0.562445 0.437505 0.120 Uiso 1 1 calc R U . . .
C48B C 0.2729(4) 0.4806(9) 0.3791(5) 0.167(6) Uani 1 1 d D U . . .
H48C H 0.249815 0.498914 0.384932 0.200 Uiso 0.618(8) 1 calc R U P E 2
H48D H 0.284473 0.525349 0.367854 0.200 Uiso 0.618(8) 1 calc R U P E 2
H48A H 0.251274 0.446703 0.374172 0.200 Uiso 0.382(8) 1 calc R U P E 1
H48B H 0.264514 0.532346 0.385724 0.200 Uiso 0.382(8) 1 calc R U P E 1
C34A C 0.3200(8) 0.4019(12) 0.7283(10) 0.324(12) Uani 1 1 d D U . . .
H34A H 0.319408 0.408589 0.694470 0.389 Uiso 1 1 calc R U . . .
H34B H 0.294838 0.407345 0.731809 0.389 Uiso 1 1 calc R U . . .
C35A C 0.3387(9) 0.3155(13) 0.7497(12) 0.388(15) Uani 1 1 d D U . . .
H35A H 0.330582 0.275791 0.725366 0.582 Uiso 1 1 calc R U . . .
H35B H 0.330909 0.301727 0.778034 0.582 Uiso 1 1 calc R U . . .
H35C H 0.365466 0.319371 0.758117 0.582 Uiso 1 1 calc R U . . .
C40B C 0.4958(3) 0.3396(6) 0.8783(4) 0.131(4) Uani 1 1 d . U . . .
H40A H 0.476537 0.356300 0.893275 0.157 Uiso 1 1 calc R U . . .
H40B H 0.516409 0.376323 0.887775 0.157 Uiso 1 1 calc R U . . .
Cl1A Cl 0.1440(2) 0.4569(5) 0.7101(3) 0.157(3) Uani 0.618(8) 1 d . U P E 1
O1A' O 0.2632(3) 0.5181(10) 0.6596(5) 0.101(4) Uani 0.618(8) 1 d . U P E 1
C1A' C 0.2405(4) 0.5444(12) 0.6264(6) 0.078(3) Uani 0.618(8) 1 d . U P E 1
C2A' C 0.2008(2) 0.5398(7) 0.6253(3) 0.075(3) Uani 0.618(8) 1 d G U P E 1
C3A' C 0.1730(2) 0.5668(8) 0.5874(3) 0.083(3) Uani 0.618(8) 1 d G U P E 1
H3A' H 0.178909 0.590676 0.561094 0.100 Uiso 0.618(8) 1 calc R U P E 1
C4A' C 0.1367(2) 0.5588(7) 0.5878(3) 0.093(4) Uani 0.618(8) 1 d G U P E 1
H4A' H 0.117703 0.577232 0.561858 0.112 Uiso 0.618(8) 1 calc R U P E 1
C5A' C 0.1281(2) 0.5239(7) 0.6262(4) 0.099(4) Uani 0.618(8) 1 d G U P E 1
H5A' H 0.103217 0.518418 0.626547 0.118 Uiso 0.618(8) 1 calc R U P E 1
C6A' C 0.1558(3) 0.4969(7) 0.6642(3) 0.095(4) Uani 0.618(8) 1 d G U P E 1
C8A' C 0.1922(2) 0.5049(7) 0.6638(3) 0.088(3) Uani 0.618(8) 1 d G U P E 1
H8A' H 0.211142 0.486491 0.689709 0.105 Uiso 0.618(8) 1 calc R U P E 1
C63B C 0.3640(10) 1.152(2) 0.6861(13) 0.177(12) Uani 0.382(8) 1 d D U P E 1
H63A H 0.351943 1.189991 0.661791 0.213 Uiso 0.382(8) 1 calc R U P E 1
H63B H 0.366878 1.173897 0.718167 0.213 Uiso 0.382(8) 1 calc R U P E 1
C64B C 0.3994(10) 1.126(3) 0.6794(16) 0.243(17) Uani 0.382(8) 1 d D U P E 1
H64A H 0.402039 1.146431 0.648864 0.292 Uiso 0.382(8) 1 calc R U P E 1
H64B H 0.399594 1.069222 0.677732 0.292 Uiso 0.382(8) 1 calc R U P E 1
C65B C 0.4313(11) 1.152(5) 0.719(2) 0.34(3) Uani 0.382(8) 1 d D U P E 1
H65A H 0.453418 1.124891 0.716687 0.510 Uiso 0.382(8) 1 d R U P E 1
H65B H 0.426758 1.142061 0.749627 0.510 Uiso 0.382(8) 1 d R U P E 1
H65C H 0.434768 1.207791 0.715377 0.510 Uiso 0.382(8) 1 d R U P E 1
C34B C 0.4496(7) 0.9653(13) 0.8218(11) 0.143(7) Uani 0.5 1 d D U P F 1
H34C H 0.452042 0.949539 0.855065 0.172 Uiso 0.5 1 calc R U P F 1
H34D H 0.423704 0.968843 0.803206 0.172 Uiso 0.5 1 calc R U P F 1
C35B C 0.4751(8) 1.0392(19) 0.8158(14) 0.204(10) Uani 0.5 1 d D U P F 1
H35D H 0.480143 1.034427 0.784312 0.245 Uiso 0.5 1 calc R U P F 1
H35E H 0.460237 1.086252 0.814744 0.245 Uiso 0.5 1 calc R U P F 1
C36B C 0.5118(8) 1.0527(16) 0.8525(11) 0.170(9) Uani 0.5 1 d D U P F 1
H36C H 0.517792 1.007197 0.873617 0.204 Uiso 0.5 1 calc R U P F 1
H36D H 0.509632 1.097681 0.872345 0.204 Uiso 0.5 1 calc R U P F 1
C37B C 0.5432(9) 1.067(2) 0.8293(15) 0.244(18) Uani 0.5 1 d D U P F 1
H37E H 0.566720 1.054764 0.851967 0.366 Uiso 0.5 1 d R U P F 1
H37F H 0.543060 1.120994 0.819797 0.366 Uiso 0.5 1 d R U P F 1
H37G H 0.539760 1.033914 0.801247 0.366 Uiso 0.5 1 d R U P F 1
C41A C 0.3780(6) 0.7828(16) 0.8757(6) 0.176(10) Uani 0.5 1 d D U P G 1
H41D H 0.387306 0.835207 0.872567 0.212 Uiso 0.5 1 calc R U P G 1
H41E H 0.390654 0.763136 0.907706 0.212 Uiso 0.5 1 calc R U P G 1
C40A C 0.3373(5) 0.7863(13) 0.8705(6) 0.101(6) Uani 0.5 1 d D U P G 1
H40C H 0.324933 0.809342 0.839721 0.152 Uiso 0.5 1 calc R U P G 1
H40D H 0.332633 0.817762 0.896088 0.152 Uiso 0.5 1 calc R U P G 1
H40E H 0.327865 0.734163 0.872191 0.152 Uiso 0.5 1 calc R U P G 1
C50B C 0.2791(13) 0.488(2) 0.3322(10) 0.172(13) Uani 0.382(8) 1 d D U P E 1
H50A H 0.301908 0.461542 0.331989 0.259 Uiso 0.382(8) 1 calc R U P E 1
H50B H 0.280770 0.542226 0.324586 0.259 Uiso 0.382(8) 1 calc R U P E 1
H50C H 0.258650 0.463951 0.308578 0.259 Uiso 0.382(8) 1 calc R U P E 1
C6 C 0.4224(8) 0.758(2) 0.3970(13) 0.240(18) Uani 0.5 1 d D U P H 1
H6A H 0.431089 0.795282 0.422970 0.360 Uiso 0.5 1 calc R U P H 1
H6B H 0.420774 0.784076 0.366566 0.360 Uiso 0.5 1 calc R U P H 1
H6C H 0.439545 0.715247 0.400931 0.360 Uiso 0.5 1 calc R U P H 1
Cl1 Cl 0.1787(5) 0.4453(6) 0.7406(4) 0.176(6) Uani 0.382(8) 1 d . U P E 2
O1B' O 0.2803(6) 0.5047(17) 0.6561(9) 0.111(7) Uani 0.382(8) 1 d . U P E 2
C1B' C 0.2543(8) 0.537(2) 0.6277(12) 0.089(6) Uani 0.382(8) 1 d . U P E 2
C2B' C 0.2167(4) 0.5274(13) 0.6364(6) 0.086(5) Uani 0.382(8) 1 d G U P E 2
C3B' C 0.1853(4) 0.5546(12) 0.6040(5) 0.082(5) Uani 0.382(8) 1 d G U P E 2
H3B' H 0.186940 0.577831 0.575232 0.099 Uiso 0.382(8) 1 calc R U P E 2
C4B' C 0.1515(4) 0.5479(12) 0.6138(6) 0.094(5) Uani 0.382(8) 1 d G U P E 2
H4B' H 0.130091 0.566477 0.591635 0.113 Uiso 0.382(8) 1 calc R U P E 2
C5B' C 0.1491(5) 0.5139(13) 0.6559(7) 0.099(6) Uani 0.382(8) 1 d G U P E 2
H5B' H 0.126064 0.509322 0.662577 0.119 Uiso 0.382(8) 1 calc R U P E 2
C6B' C 0.1805(5) 0.4867(12) 0.6883(6) 0.103(5) Uani 0.382(8) 1 d G U P E 2
C7B' C 0.2143(5) 0.4935(12) 0.6786(5) 0.093(5) Uani 0.382(8) 1 d G U P E 2
H7B' H 0.235735 0.474872 0.700716 0.111 Uiso 0.382(8) 1 calc R U P E 2
C60B C 0.3344(7) 1.1472(11) 0.6934(7) 0.168(7) Uani 0.618(8) 1 d D U P E 2
H60A H 0.307961 1.159149 0.682017 0.201 Uiso 0.618(8) 1 calc R U P E 2
H60B H 0.347724 1.183785 0.678090 0.201 Uiso 0.618(8) 1 calc R U P E 2
C61B C 0.3470(6) 1.1574(13) 0.7470(6) 0.168(6) Uani 0.618(8) 1 d D U P E 2
H61A H 0.337378 1.115673 0.763272 0.202 Uiso 0.618(8) 1 calc R U P E 2
H61B H 0.338717 1.207536 0.756447 0.202 Uiso 0.618(8) 1 calc R U P E 2
C62B C 0.3888(6) 1.154(2) 0.7591(10) 0.235(11) Uani 0.618(8) 1 d D U P E 2
H62A H 0.397964 1.199519 0.745942 0.353 Uiso 0.618(8) 1 calc R U P E 2
H62B H 0.396358 1.107448 0.745508 0.353 Uiso 0.618(8) 1 calc R U P E 2
H62C H 0.398904 1.153532 0.793715 0.353 Uiso 0.618(8) 1 calc R U P E 2
C30B C 0.4602(8) 0.9960(8) 0.7790(9) 0.153(8) Uani 0.5 1 d D U P F 2
H30A H 0.433651 0.994321 0.762991 0.183 Uiso 0.5 1 calc R U P F 2
H30B H 0.473437 1.007271 0.754820 0.183 Uiso 0.5 1 calc R U P F 2
C8 C 0.4687(10) 1.0627(13) 0.8200(10) 0.172(9) Uani 0.5 1 d D U P F 2
H8A H 0.490933 1.091971 0.819072 0.207 Uiso 0.5 1 calc R U P F 2
H8B H 0.447946 1.099064 0.814840 0.207 Uiso 0.5 1 calc R U P F 2
C32B C 0.4748(9) 1.0210(18) 0.8698(11) 0.169(9) Uani 0.5 1 d D U P F 2
H32C H 0.500759 1.028343 0.887399 0.203 Uiso 0.5 1 calc R U P F 2
H32D H 0.471233 0.965147 0.863406 0.203 Uiso 0.5 1 calc R U P F 2
C33B C 0.4508(11) 1.044(2) 0.9043(15) 0.237(18) Uani 0.5 1 d D U P F 2
H33C H 0.464926 1.046770 0.937661 0.356 Uiso 0.5 1 d R U P F 2
H33D H 0.431376 1.005740 0.900601 0.356 Uiso 0.5 1 d R U P F 2
H33E H 0.439806 1.094810 0.894311 0.356 Uiso 0.5 1 d R U P F 2
C38A C 0.3552(5) 0.7253(17) 0.8611(7) 0.136(7) Uani 0.5 1 d D U P G 2
H38C H 0.347151 0.670920 0.857541 0.163 Uiso 0.5 1 calc R U P G 2
H38D H 0.334893 0.756063 0.841057 0.163 Uiso 0.5 1 calc R U P G 2
C39A C 0.3578(12) 0.747(3) 0.9122(10) 0.260(17) Uani 0.5 1 d D U P G 2
H39C H 0.343057 0.793531 0.912696 0.390 Uiso 0.5 1 calc R U P G 2
H39D H 0.383379 0.757828 0.929008 0.390 Uiso 0.5 1 calc R U P G 2
H39E H 0.348633 0.704927 0.927933 0.390 Uiso 0.5 1 calc R U P G 2
C49B C 0.2637(7) 0.4237(14) 0.3405(6) 0.169(10) Uani 0.618(8) 1 d D U P E 2
H49A H 0.254149 0.450226 0.310104 0.253 Uiso 0.618(8) 1 calc R U P E 2
H49B H 0.245163 0.388216 0.345892 0.253 Uiso 0.618(8) 1 calc R U P E 2
H49C H 0.285736 0.394713 0.339802 0.253 Uiso 0.618(8) 1 calc R U P E 2
C22 C 0.3796(10) 0.688(2) 0.3534(7) 0.213(16) Uani 0.5 1 d D U P H 2
H22A H 0.392547 0.638232 0.359011 0.319 Uiso 0.5 1 calc R U P H 2
H22B H 0.387985 0.717228 0.329820 0.319 Uiso 0.5 1 calc R U P H 2
H22C H 0.353231 0.678312 0.341681 0.319 Uiso 0.5 1 calc R U P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 Te1B O7B 169.4(3) . . ?
O1 Te1B C11B 99.1(3) . . ?
O1 Te1B C10B 91.7(3) . . ?
C11B Te1B O7B 87.1(3) . . ?
C11B Te1B C10B 81.5(4) . . ?
C10B Te1B O7B 80.7(3) . . ?
O1 Te1A O7A 170.6(2) . . ?
O1 Te1A C10A 92.5(3) . . ?
O1 Te1A C11A 97.2(3) . . ?
C10A Te1A O7A 80.4(2) . . ?
C11A Te1A O7A 88.0(3) . . ?
C11A Te1A C10A 81.8(3) . . ?
Te1A O1 Te1B 154.3(4) . . ?
C19B O7B Te1B 106.3(6) . . ?
C1A' O7A Te1A 113.0(8) . . ?
C1B' O7A Te1A 89.7(14) . . ?
C12A O4A C32A 116.9(9) . . ?
C13A O3A C36A 118.3(8) . . ?
C16A O2A C59B 116.9(8) . . ?
C17A O1A C55B 117.3(6) . . ?
C8A O6A C51B 117.1(6) . . ?
C9A O5A C46B 114.8(6) . . ?
C13B O3B C70 118.8(9) . . ?
C12B O4B C75 117.7(8) . . ?
C16B O2B C30B 127.3(12) . . ?
C34B O2B C16B 122.3(14) . . ?
C17B O1B C26B 118.8(7) . . ?
C8B O6B C38B 117.8(7) . . ?
C9B O5B C42B 118.3(9) . . ?
O1A C17A C16A 115.7(8) . . ?
C18A C17A O1A 126.2(7) . . ?
C18A C17A C16A 118.1(8) . . ?
C5A C15A H15A 119.3 . . ?
C16A C15A H15A 119.3 . . ?
C16A C15A C5A 121.5(8) . . ?
C15A C5A C6A 118.6(8) . . ?
C15A C5A C4A 121.3(7) . . ?
C6A C5A C4A 120.1(7) . . ?
C5A C6A C1A 120.5(7) . . ?
C18A C6A C5A 117.9(7) . . ?
C18A C6A C1A 121.6(6) . . ?
C17A C18A C6A 122.5(7) . . ?
C17A C18A H18A 118.8 . . ?
C6A C18A H18A 118.8 . . ?
C7A C1A C6A 125.2(7) . . ?
C2A C1A C6A 117.8(6) . . ?
C2A C1A C7A 117.0(7) . . ?
C1A C7A H7A 119.2 . . ?
C8A C7A C1A 121.5(7) . . ?
C8A C7A H7A 119.2 . . ?
O6A C8A C7A 125.8(7) . . ?
O6A C8A C9A 113.5(7) . . ?
C7A C8A C9A 120.7(7) . . ?
O5A C9A C8A 121.9(7) . . ?
C10A C9A O5A 120.5(7) . . ?
C10A C9A C8A 117.6(7) . . ?
C9A C10A Te1A 126.2(6) . . ?
C9A C10A C2A 122.2(7) . . ?
C2A C10A Te1A 111.6(5) . . ?
C1A C2A C10A 120.9(6) . . ?
C1A C2A C3A 122.3(7) . . ?
C10A C2A C3A 116.8(7) . . ?
C14A C4A C5A 126.0(8) . . ?
C3A C4A C5A 117.6(7) . . ?
C3A C4A C14A 116.4(8) . . ?
C4A C14A H14A 118.2 . . ?
C13A C14A C4A 123.7(9) . . ?
C13A C14A H14A 118.2 . . ?
O3A C13A C14A 125.7(10) . . ?
O3A C13A C12A 114.4(8) . . ?
C14A C13A C12A 120.0(8) . . ?
C3A C11A Te1A 111.8(6) . . ?
C12A C11A Te1A 126.1(7) . . ?
C12A C11A C3A 122.2(9) . . ?
C12B C11B Te1B 127.1(8) . . ?
C12B C11B C3B 121.1(9) . . ?
C3B C11B Te1B 111.7(6) . . ?
O4B C12B C11B 116.2(9) . . ?
O4B C12B C13B 124.5(8) . . ?
C11B C12B C13B 119.2(9) . . ?
O3B C13B C12B 117.7(10) . . ?
O3B C13B C14B 123.0(9) . . ?
C14B C13B C12B 119.3(9) . . ?
C3B C4B C5B 118.4(8) . . ?
C3B C4B C14B 117.5(10) . . ?
C14B C4B C5B 124.1(9) . . ?
C11B C3B C2B 118.0(8) . . ?
C4B C3B C11B 120.9(8) . . ?
C4B C3B C2B 121.1(9) . . ?
C15B C5B C4B 121.3(9) . . ?
C15B C5B C6B 118.7(10) . . ?
C6B C5B C4B 120.0(8) . . ?
C5B C15B H15B 119.1 . . ?
C16B C15B C5B 121.8(9) . . ?
C16B C15B H15B 119.1 . . ?
O2B C16B C15B 122.3(9) . . ?
O2B C16B C17B 118.0(10) . . ?
C15B C16B C17B 119.6(9) . . ?
C6B C18B H18B 119.5 . . ?
C17B C18B H18B 119.5 . . ?
C17B C18B C6B 120.9(9) . . ?
C5B C6B C1B 120.8(9) . . ?
C18B C6B C5B 118.9(8) . . ?
C18B C6B C1B 120.3(8) . . ?
C8B C7B H7B 119.1 . . ?
C8B C7B C1B 121.7(9) . . ?
C1B C7B H7B 119.1 . . ?
O6B C8B C7B 125.5(9) . . ?
O6B C8B C9B 114.0(8) . . ?
C7B C8B C9B 120.5(8) . . ?
C2B C10B Te1B 111.3(6) . . ?
C9B C10B Te1B 125.9(7) . . ?
C9B C10B C2B 122.7(9) . . ?
C10B C2B C3B 117.3(9) . . ?
C1B C2B C3B 122.4(8) . . ?
C1B C2B C10B 120.3(8) . . ?
H27A C27B H27B 107.7 . . ?
C28B C27B H27A 108.9 . . ?
C28B C27B H27B 108.9 . . ?
C28B C27B C26B 113.4(8) . . ?
C26B C27B H27A 108.9 . . ?
C26B C27B H27B 108.9 . . ?
C27B C28B H28A 110.1 . . ?
C27B C28B H28B 110.1 . . ?
C27B C28B C29B 108.0(10) . . ?
H28A C28B H28B 108.4 . . ?
C29B C28B H28A 110.1 . . ?
C29B C28B H28B 110.1 . . ?
O1A C55B H55A 110.1 . . ?
O1A C55B H55B 110.1 . . ?
O1A C55B C56B 108.1(6) . . ?
H55A C55B H55B 108.4 . . ?
C56B C55B H55A 110.1 . . ?
C56B C55B H55B 110.1 . . ?
C55B C56B H56A 109.2 . . ?
C55B C56B H56B 109.2 . . ?
C55B C56B C57B 112.2(7) . . ?
H56A C56B H56B 107.9 . . ?
C57B C56B H56A 109.2 . . ?
C57B C56B H56B 109.2 . . ?
C56B C57B H57A 108.9 . . ?
C56B C57B H57B 108.9 . . ?
C56B C57B C58B 113.4(8) . . ?
H57A C57B H57B 107.7 . . ?
C58B C57B H57A 108.9 . . ?
C58B C57B H57B 108.9 . . ?
O6A C51B H51A 110.1 . . ?
O6A C51B H51B 110.1 . . ?
O6A C51B C52B 107.9(7) . . ?
H51A C51B H51B 108.4 . . ?
C52B C51B H51A 110.1 . . ?
C52B C51B H51B 110.1 . . ?
C51B C52B H52A 109.3 . . ?
C51B C52B H52B 109.3 . . ?
H52A C52B H52B 108.0 . . ?
C53B C52B C51B 111.5(8) . . ?
C53B C52B H52A 109.3 . . ?
C53B C52B H52B 109.3 . . ?
H47A C47B H47B 108.0 . . ?
C46B C47B H47A 109.3 . . ?
C46B C47B H47B 109.3 . . ?
C48B C47B H47A 109.3 . . ?
C48B C47B H47B 109.3 . . ?
C48B C47B C46B 111.5(9) . . ?
O4A C32A H32A 110.0 . . ?
O4A C32A H32B 110.0 . . ?
O4A C32A C33A 108.3(14) . . ?
H32A C32A H32B 108.4 . . ?
C33A C32A H32A 110.0 . . ?
C33A C32A H32B 110.0 . . ?
C32A C33A H33A 108.8 . . ?
C32A C33A H33B 108.8 . . ?
H33A C33A H33B 107.7 . . ?
C34A C33A C32A 113.9(15) . . ?
C34A C33A H33A 108.8 . . ?
C34A C33A H33B 108.8 . . ?
O6B C38B H38A 110.3 . . ?
O6B C38B H38B 110.3 . . ?
O6B C38B C39B 107.1(8) . . ?
H38A C38B H38B 108.6 . . ?
C39B C38B H38A 110.3 . . ?
C39B C38B H38B 110.3 . . ?
C38B C39B H39A 109.6 . . ?
C38B C39B H39B 109.6 . . ?
C38B C39B C40B 110.3(9) . . ?
H39A C39B H39B 108.1 . . ?
C40B C39B H39A 109.6 . . ?
C40B C39B H39B 109.6 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C40B C41B H41A 109.5 . . ?
C40B C41B H41B 109.5 . . ?
C40B C41B H41C 109.5 . . ?
O7B C19B C20B 116.3(9) . . ?
O8B C19B O7B 126.2(10) . . ?
O8B C19B C20B 117.4(11) . . ?
C25B C20B C19B 119.2(9) . . ?
C21B C20B C19B 120.9(11) . . ?
C21B C20B C25B 119.9(10) . . ?
C20B C25B H25B 119.4 . . ?
C20B C25B C24B 121.3(11) . . ?
C24B C25B H25B 119.4 . . ?
C25B C24B H24B 121.3 . . ?
C23B C24B C25B 117.4(13) . . ?
C23B C24B H24B 121.3 . . ?
C24B C23B H23B 119.5 . . ?
C22B C23B C24B 121.1(11) . . ?
C22B C23B H23B 119.5 . . ?
C23B C22B Cl1B 118.8(10) . . ?
C21B C22B Cl1B 121.0(11) . . ?
C21B C22B C23B 120.2(10) . . ?
C20B C21B C22B 120.1(11) . . ?
C20B C21B H21B 119.9 . . ?
C22B C21B H21B 119.9 . . ?
O3A C36A H36A 110.9 . . ?
O3A C36A H36B 110.9 . . ?
O3A C36A C37A 104.3(10) . . ?
H36A C36A H36B 108.9 . . ?
C37A C36A H36A 110.9 . . ?
C37A C36A H36B 110.9 . . ?
C36A C37A H37A 108.7 . . ?
C36A C37A H37B 108.7 . . ?
C36A C37A H37C 109.5 . . ?
C36A C37A H37D 109.5 . . ?
H37A C37A H37B 107.6 . . ?
H37C C37A H37D 108.1 . . ?
C41A C37A C36A 114.3(13) . . ?
C41A C37A H37A 108.7 . . ?
C41A C37A H37B 108.7 . . ?
C38A C37A C36A 110.6(12) . . ?
C38A C37A H37C 109.5 . . ?
C38A C37A H37D 109.5 . . ?
O3B C70 H70A 108.9 . . ?
O3B C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C71 C70 O3B 113.2(11) . . ?
C71 C70 H70A 108.9 . . ?
C71 C70 H70B 108.9 . . ?
C70 C71 H71A 108.5 . . ?
C70 C71 H71B 108.5 . . ?
C70 C71 C72 115.2(12) . . ?
H71A C71 H71B 107.5 . . ?
C72 C71 H71A 108.5 . . ?
C72 C71 H71B 108.5 . . ?
C71 C72 H72A 110.0 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.3 . . ?
C73 C72 C71 108.7(12) . . ?
C73 C72 H72A 110.0 . . ?
C73 C72 H72B 110.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C76 C74 H74A 109.5 . . ?
C76 C74 H74B 109.5 . . ?
C76 C74 C75 110.9(10) . . ?
O4B C75 C74 107.1(9) . . ?
O4B C75 H75A 110.3 . . ?
O4B C75 H75B 110.3 . . ?
C74 C75 H75A 110.3 . . ?
C74 C75 H75B 110.3 . . ?
H75A C75 H75B 108.6 . . ?
C74 C76 H76A 106.5 . . ?
C74 C76 H76B 106.5 . . ?
C74 C76 H76C 107.9 . . ?
C74 C76 H76D 107.9 . . ?
H76A C76 H76B 106.5 . . ?
H76C C76 H76D 107.2 . . ?
C6 C76 C74 123.3(18) . . ?
C6 C76 H76A 106.5 . . ?
C6 C76 H76B 106.5 . . ?
C22 C76 C74 117.8(16) . . ?
C22 C76 H76C 107.9 . . ?
C22 C76 H76D 107.9 . . ?
O5B C42B H42A 109.0 . . ?
O5B C42B H42B 109.0 . . ?
O5B C42B C43B 113.0(10) . . ?
H42A C42B H42B 107.8 . . ?
C43B C42B H42A 109.0 . . ?
C43B C42B H42B 109.0 . . ?
C42B C43B H43A 106.4 . . ?
C42B C43B H43B 106.4 . . ?
H43A C43B H43B 106.5 . . ?
C44B C43B C42B 123.7(14) . . ?
C44B C43B H43A 106.4 . . ?
C44B C43B H43B 106.4 . . ?
C43B C44B H44A 107.1 . . ?
C43B C44B H44B 107.1 . . ?
C43B C44B C45B 120.9(15) . . ?
H44A C44B H44B 106.8 . . ?
C45B C44B H44A 107.1 . . ?
C45B C44B H44B 107.1 . . ?
C44B C45B H45A 109.5 . . ?
C44B C45B H45B 109.5 . . ?
C44B C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C4A C3A C2A 121.5(7) . . ?
C4A C3A C11A 120.6(7) . . ?
C11A C3A C2A 117.9(8) . . ?
O4A C12A C13A 124.6(7) . . ?
O4A C12A C11A 117.7(9) . . ?
C11A C12A C13A 117.2(8) . . ?
O2A C16A C17A 113.1(8) . . ?
C15A C16A O2A 125.5(8) . . ?
C15A C16A C17A 121.3(9) . . ?
C13B C14B C4B 121.9(10) . . ?
C13B C14B H14B 119.1 . . ?
C4B C14B H14B 119.1 . . ?
O1B C17B C16B 114.2(8) . . ?
O1B C17B C18B 125.9(9) . . ?
C18B C17B C16B 119.9(10) . . ?
C7B C1B C6B 125.3(9) . . ?
C2B C1B C6B 117.3(8) . . ?
C2B C1B C7B 117.4(8) . . ?
O5B C9B C8B 122.8(8) . . ?
C10B C9B O5B 119.7(9) . . ?
C10B C9B C8B 117.4(8) . . ?
O1B C26B C27B 107.8(7) . . ?
O1B C26B H26A 110.1 . . ?
O1B C26B H26B 110.1 . . ?
C27B C26B H26A 110.1 . . ?
C27B C26B H26B 110.1 . . ?
H26A C26B H26B 108.5 . . ?
C28B C29B H29A 109.5 . . ?
C28B C29B H29B 109.5 . . ?
C28B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
O2A C59B H59A 111.4 . . ?
O2A C59B H59B 111.4 . . ?
O2A C59B H59C 110.0 . . ?
O2A C59B H59D 110.0 . . ?
O2A C59B C63B 102.0(16) . . ?
O2A C59B C60B 108.3(12) . . ?
H59A C59B H59B 109.2 . . ?
H59C C59B H59D 108.4 . . ?
C63B C59B H59A 111.4 . . ?
C63B C59B H59B 111.4 . . ?
C60B C59B H59C 110.0 . . ?
C60B C59B H59D 110.0 . . ?
C57B C58B H58A 109.5 . . ?
C57B C58B H58B 109.5 . . ?
C57B C58B H58C 109.5 . . ?
H58A C58B H58B 109.5 . . ?
H58A C58B H58C 109.5 . . ?
H58B C58B H58C 109.5 . . ?
C52B C53B H53A 108.8 . . ?
C52B C53B H53B 108.8 . . ?
C52B C53B C54B 113.9(10) . . ?
H53A C53B H53B 107.7 . . ?
C54B C53B H53A 108.8 . . ?
C54B C53B H53B 108.8 . . ?
C53B C54B H54A 109.5 . . ?
C53B C54B H54B 109.5 . . ?
C53B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
O5A C46B C47B 107.8(7) . . ?
O5A C46B H46A 110.1 . . ?
O5A C46B H46B 110.1 . . ?
C47B C46B H46A 110.1 . . ?
C47B C46B H46B 110.1 . . ?
H46A C46B H46B 108.5 . . ?
C47B C48B H48C 108.0 . . ?
C47B C48B H48D 108.0 . . ?
C47B C48B H48A 104.4 . . ?
C47B C48B H48B 104.4 . . ?
H48C C48B H48D 107.2 . . ?
H48A C48B H48B 105.6 . . ?
C50B C48B C47B 131(2) . . ?
C50B C48B H48A 104.4 . . ?
C50B C48B H48B 104.4 . . ?
C49B C48B C47B 117.3(13) . . ?
C49B C48B H48C 108.0 . . ?
C49B C48B H48D 108.0 . . ?
C33A C34A H34A 111.3 . . ?
C33A C34A H34B 111.3 . . ?
C33A C34A C35A 102.2(18) . . ?
H34A C34A H34B 109.2 . . ?
C35A C34A H34A 111.3 . . ?
C35A C34A H34B 111.3 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C39B C40B C41B 111.3(10) . . ?
C39B C40B H40A 109.4 . . ?
C39B C40B H40B 109.4 . . ?
C41B C40B H40A 109.4 . . ?
C41B C40B H40B 109.4 . . ?
H40A C40B H40B 108.0 . . ?
O7A C1A' C2A' 121.0(12) . . ?
O1A' C1A' O7A 119.4(14) . . ?
O1A' C1A' C2A' 119.6(15) . . ?
C3A' C2A' C1A' 122.7(8) . . ?
C3A' C2A' C8A' 120.0 . . ?
C8A' C2A' C1A' 117.3(8) . . ?
C2A' C3A' H3A' 120.0 . . ?
C4A' C3A' C2A' 120.0 . . ?
C4A' C3A' H3A' 120.0 . . ?
C3A' C4A' H4A' 120.0 . . ?
C3A' C4A' C5A' 120.0 . . ?
C5A' C4A' H4A' 120.0 . . ?
C4A' C5A' H5A' 120.0 . . ?
C6A' C5A' C4A' 120.0 . . ?
C6A' C5A' H5A' 120.0 . . ?
C5A' C6A' Cl1A 118.1(7) . . ?
C8A' C6A' Cl1A 121.9(7) . . ?
C8A' C6A' C5A' 120.0 . . ?
C2A' C8A' H8A' 120.0 . . ?
C6A' C8A' C2A' 120.0 . . ?
C6A' C8A' H8A' 120.0 . . ?
C59B C63B H63A 111.6 . . ?
C59B C63B H63B 111.6 . . ?
H63A C63B H63B 109.4 . . ?
C64B C63B C59B 101(2) . . ?
C64B C63B H63A 111.6 . . ?
C64B C63B H63B 111.6 . . ?
C63B C64B H64A 109.1 . . ?
C63B C64B H64B 109.1 . . ?
C63B C64B C65B 113(2) . . ?
H64A C64B H64B 107.8 . . ?
C65B C64B H64A 109.1 . . ?
C65B C64B H64B 109.1 . . ?
C64B C65B H65A 109.4 . . ?
C64B C65B H65B 110.1 . . ?
C64B C65B H65C 108.9 . . ?
H65A C65B H65B 109.5 . . ?
H65A C65B H65C 109.5 . . ?
H65B C65B H65C 109.5 . . ?
O2B C34B H34C 114.8 . . ?
O2B C34B H34D 114.8 . . ?
O2B C34B C35B 83.0(19) . . ?
H34C C34B H34D 111.9 . . ?
C35B C34B H34C 114.8 . . ?
C35B C34B H34D 114.8 . . ?
C34B C35B H35D 107.4 . . ?
C34B C35B H35E 107.4 . . ?
H35D C35B H35E 106.9 . . ?
C36B C35B C34B 120(3) . . ?
C36B C35B H35D 107.4 . . ?
C36B C35B H35E 107.4 . . ?
C35B C36B H36C 109.1 . . ?
C35B C36B H36D 109.1 . . ?
C35B C36B C37B 112.4(18) . . ?
H36C C36B H36D 107.9 . . ?
C37B C36B H36C 109.1 . . ?
C37B C36B H36D 109.1 . . ?
C36B C37B H37E 109.8 . . ?
C36B C37B H37F 109.4 . . ?
C36B C37B H37G 109.2 . . ?
H37E C37B H37F 109.5 . . ?
H37E C37B H37G 109.5 . . ?
H37F C37B H37G 109.5 . . ?
C37A C41A H41D 109.5 . . ?
C37A C41A H41E 109.5 . . ?
C37A C41A C40A 110.9(15) . . ?
H41D C41A H41E 108.0 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C41A C40A H40C 109.5 . . ?
C41A C40A H40D 109.5 . . ?
C41A C40A H40E 109.5 . . ?
H40C C40A H40D 109.5 . . ?
H40C C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C48B C50B H50A 109.5 . . ?
C48B C50B H50B 109.5 . . ?
C48B C50B H50C 109.5 . . ?
H50A C50B H50B 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50B C50B H50C 109.5 . . ?
C76 C6 H6A 109.5 . . ?
C76 C6 H6B 109.5 . . ?
C76 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7A C1B' C2B' 109(2) . . ?
O1B' C1B' O7A 134(2) . . ?
O1B' C1B' C2B' 117(3) . . ?
C3B' C2B' C1B' 121.3(15) . . ?
C3B' C2B' C7B' 120.0 . . ?
C7B' C2B' C1B' 118.7(15) . . ?
C2B' C3B' H3B' 120.0 . . ?
C4B' C3B' C2B' 120.0 . . ?
C4B' C3B' H3B' 120.0 . . ?
C3B' C4B' H4B' 120.0 . . ?
C3B' C4B' C5B' 120.0 . . ?
C5B' C4B' H4B' 120.0 . . ?
C4B' C5B' H5B' 120.0 . . ?
C6B' C5B' C4B' 120.0 . . ?
C6B' C5B' H5B' 120.0 . . ?
C5B' C6B' Cl1 121.3(11) . . ?
C5B' C6B' C7B' 120.0 . . ?
C7B' C6B' Cl1 118.7(11) . . ?
C2B' C7B' H7B' 120.0 . . ?
C6B' C7B' C2B' 120.0 . . ?
C6B' C7B' H7B' 120.0 . . ?
C59B C60B H60A 109.3 . . ?
C59B C60B H60B 109.3 . . ?
C59B C60B C61B 111.4(14) . . ?
H60A C60B H60B 108.0 . . ?
C61B C60B H60A 109.3 . . ?
C61B C60B H60B 109.3 . . ?
C60B C61B H61A 110.8 . . ?
C60B C61B H61B 110.8 . . ?
C60B C61B C62B 104.8(16) . . ?
H61A C61B H61B 108.9 . . ?
C62B C61B H61A 110.8 . . ?
C62B C61B H61B 110.8 . . ?
C61B C62B H62A 109.5 . . ?
C61B C62B H62B 109.5 . . ?
C61B C62B H62C 109.5 . . ?
H62A C62B H62B 109.5 . . ?
H62A C62B H62C 109.5 . . ?
H62B C62B H62C 109.5 . . ?
O2B C30B H30A 110.1 . . ?
O2B C30B H30B 110.1 . . ?
O2B C30B C8 108.1(17) . . ?
H30A C30B H30B 108.4 . . ?
C8 C30B H30A 110.1 . . ?
C8 C30B H30B 110.1 . . ?
C30B C8 H8A 110.2 . . ?
C30B C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C32B C8 C30B 107(2) . . ?
C32B C8 H8A 110.2 . . ?
C32B C8 H8B 110.2 . . ?
C8 C32B H32C 107.3 . . ?
C8 C32B H32D 107.3 . . ?
C8 C32B C33B 120(3) . . ?
H32C C32B H32D 106.9 . . ?
C33B C32B H32C 107.3 . . ?
C33B C32B H32D 107.3 . . ?
C32B C33B H33C 112.9 . . ?
C32B C33B H33D 107.3 . . ?
C32B C33B H33E 108.1 . . ?
H33C C33B H33D 109.5 . . ?
H33C C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C37A C38A H38C 106.4 . . ?
C37A C38A H38D 106.4 . . ?
C37A C38A C39A 124(2) . . ?
H38C C38A H38D 106.5 . . ?
C39A C38A H38C 106.4 . . ?
C39A C38A H38D 106.4 . . ?
C38A C39A H39C 109.5 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39C C39A H39D 109.5 . . ?
H39C C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C48B C49B H49A 109.5 . . ?
C48B C49B H49B 109.5 . . ?
C48B C49B H49C 109.5 . . ?
H49A C49B H49B 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
C76 C22 H22A 109.5 . . ?
C76 C22 H22B 109.5 . . ?
C76 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Te1B O1 1.988(6) . ?
Te1B O7B 2.284(6) . ?
Te1B C11B 2.096(9) . ?
Te1B C10B 2.112(10) . ?
Te1A O1 1.949(6) . ?
Te1A O7A 2.332(6) . ?
Te1A C10A 2.102(8) . ?
Te1A C11A 2.085(9) . ?
Cl1B C22B 1.710(11) . ?
O7B C19B 1.258(12) . ?
O8B C19B 1.251(11) . ?
O7A C1A' 1.340(19) . ?
O7A C1B' 1.26(3) . ?
O4A C32A 1.471(14) . ?
O4A C12A 1.371(11) . ?
O3A C13A 1.355(10) . ?
O3A C36A 1.413(11) . ?
O2A C16A 1.382(11) . ?
O2A C59B 1.425(11) . ?
O1A C17A 1.369(10) . ?
O1A C55B 1.429(9) . ?
O6A C8A 1.359(8) . ?
O6A C51B 1.428(9) . ?
O5A C9A 1.373(9) . ?
O5A C46B 1.445(9) . ?
O3B C13B 1.369(11) . ?
O3B C70 1.447(13) . ?
O4B C12B 1.358(11) . ?
O4B C75 1.383(12) . ?
O2B C16B 1.355(11) . ?
O2B C34B 1.338(14) . ?
O2B C30B 1.359(14) . ?
O1B C17B 1.361(12) . ?
O1B C26B 1.426(11) . ?
O6B C8B 1.365(11) . ?
O6B C38B 1.419(11) . ?
O5B C42B 1.429(12) . ?
O5B C9B 1.377(10) . ?
C17A C18A 1.366(11) . ?
C17A C16A 1.413(11) . ?
C15A H15A 0.9500 . ?
C15A C5A 1.405(12) . ?
C15A C16A 1.342(13) . ?
C5A C6A 1.425(10) . ?
C5A C4A 1.477(11) . ?
C6A C18A 1.409(10) . ?
C6A C1A 1.459(10) . ?
C18A H18A 0.9500 . ?
C1A C7A 1.420(9) . ?
C1A C2A 1.379(10) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.371(10) . ?
C8A C9A 1.425(10) . ?
C9A C10A 1.350(10) . ?
C10A C2A 1.414(11) . ?
C2A C3A 1.445(10) . ?
C4A C14A 1.411(11) . ?
C4A C3A 1.387(11) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.360(13) . ?
C13A C12A 1.418(14) . ?
C11A C3A 1.408(11) . ?
C11A C12A 1.384(11) . ?
C11B C12B 1.360(12) . ?
C11B C3B 1.403(13) . ?
C12B C13B 1.413(13) . ?
C13B C14B 1.389(14) . ?
C4B C3B 1.387(12) . ?
C4B C5B 1.463(14) . ?
C4B C14B 1.400(13) . ?
C3B C2B 1.441(12) . ?
C5B C15B 1.403(13) . ?
C5B C6B 1.406(13) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.370(15) . ?
C16B C17B 1.389(13) . ?
C18B H18B 0.9500 . ?
C18B C6B 1.402(13) . ?
C18B C17B 1.387(12) . ?
C6B C1B 1.480(12) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.373(12) . ?
C7B C1B 1.407(12) . ?
C8B C9B 1.417(13) . ?
C10B C2B 1.411(12) . ?
C10B C9B 1.344(12) . ?
C2B C1B 1.372(13) . ?
C27B H27A 0.9900 . ?
C27B H27B 0.9900 . ?
C27B C28B 1.472(14) . ?
C27B C26B 1.495(13) . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
C28B C29B 1.510(16) . ?
C55B H55A 0.9900 . ?
C55B H55B 0.9900 . ?
C55B C56B 1.503(9) . ?
C56B H56A 0.9900 . ?
C56B H56B 0.9900 . ?
C56B C57B 1.510(10) . ?
C57B H57A 0.9900 . ?
C57B H57B 0.9900 . ?
C57B C58B 1.516(11) . ?
C51B H51A 0.9900 . ?
C51B H51B 0.9900 . ?
C51B C52B 1.515(11) . ?
C52B H52A 0.9900 . ?
C52B H52B 0.9900 . ?
C52B C53B 1.515(13) . ?
C47B H47A 0.9900 . ?
C47B H47B 0.9900 . ?
C47B C46B 1.511(12) . ?
C47B C48B 1.475(15) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.514(18) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.484(16) . ?
C38B H38A 0.9900 . ?
C38B H38B 0.9900 . ?
C38B C39B 1.515(12) . ?
C39B H39A 0.9900 . ?
C39B H39B 0.9900 . ?
C39B C40B 1.515(14) . ?
C41B H41A 0.9800 . ?
C41B H41B 0.9800 . ?
C41B H41C 0.9800 . ?
C41B C40B 1.568(14) . ?
C19B C20B 1.517(13) . ?
C20B C25B 1.382(15) . ?
C20B C21B 1.358(13) . ?
C25B H25B 0.9500 . ?
C25B C24B 1.395(15) . ?
C24B H24B 0.9500 . ?
C24B C23B 1.384(16) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.378(17) . ?
C22B C21B 1.373(14) . ?
C21B H21B 0.9500 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.515(13) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C41A 1.486(14) . ?
C37A C38A 1.490(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.427(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.574(17) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.542(18) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.546(15) . ?
C74 C76 1.475(17) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?
C76 C6 1.431(14) . ?
C76 C22 1.450(14) . ?
C42B H42A 0.9900 . ?
C42B H42B 0.9900 . ?
C42B C43B 1.440(15) . ?
C43B H43A 0.9900 . ?
C43B H43B 0.9900 . ?
C43B C44B 1.419(17) . ?
C44B H44A 0.9900 . ?
C44B H44B 0.9900 . ?
C44B C45B 1.449(17) . ?
C45B H45A 0.9800 . ?
C45B H45B 0.9800 . ?
C45B H45C 0.9800 . ?
C14B H14B 0.9500 . ?
C26B H26A 0.9900 . ?
C26B H26B 0.9900 . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C59B H59A 0.9900 . ?
C59B H59B 0.9900 . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C63B 1.69(4) . ?
C59B C60B 1.479(16) . ?
C58B H58A 0.9800 . ?
C58B H58B 0.9800 . ?
C58B H58C 0.9800 . ?
C53B H53A 0.9900 . ?
C53B H53B 0.9900 . ?
C53B C54B 1.529(14) . ?
C54B H54A 0.9800 . ?
C54B H54B 0.9800 . ?
C54B H54C 0.9800 . ?
C46B H46A 0.9900 . ?
C46B H46B 0.9900 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B H48A 0.9900 . ?
C48B H48B 0.9900 . ?
C48B C50B 1.454(19) . ?
C48B C49B 1.469(15) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.71(3) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C40B H40A 0.9900 . ?
C40B H40B 0.9900 . ?
Cl1A C6A' 1.674(9) . ?
O1A' C1A' 1.202(19) . ?
C1A' C2A' 1.502(16) . ?
C2A' C3A' 1.3900 . ?
C2A' C8A' 1.3900 . ?
C3A' H3A' 0.9500 . ?
C3A' C4A' 1.3900 . ?
C4A' H4A' 0.9500 . ?
C4A' C5A' 1.3900 . ?
C5A' H5A' 0.9500 . ?
C5A' C6A' 1.3900 . ?
C6A' C8A' 1.3900 . ?
C8A' H8A' 0.9500 . ?
C63B H63A 0.9900 . ?
C63B H63B 0.9900 . ?
C63B C64B 1.478(19) . ?
C64B H64A 0.9900 . ?
C64B H64B 0.9900 . ?
C64B C65B 1.50(2) . ?
C65B H65A 0.9801 . ?
C65B H65B 0.9798 . ?
C65B H65C 0.9799 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.645(19) . ?
C35B H35D 0.9900 . ?
C35B H35E 0.9900 . ?
C35B C36B 1.531(17) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.540(19) . ?
C37B H37E 0.9797 . ?
C37B H37F 0.9800 . ?
C37B H37G 0.9799 . ?
C41A H41D 0.9900 . ?
C41A H41E 0.9900 . ?
C41A C40A 1.513(15) . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C50B H50A 0.9800 . ?
C50B H50B 0.9800 . ?
C50B H50C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Cl1 C6B' 1.706(14) . ?
O1B' C1B' 1.24(4) . ?
C1B' C2B' 1.52(3) . ?
C2B' C3B' 1.3900 . ?
C2B' C7B' 1.3900 . ?
C3B' H3B' 0.9500 . ?
C3B' C4B' 1.3900 . ?
C4B' H4B' 0.9500 . ?
C4B' C5B' 1.3900 . ?
C5B' H5B' 0.9500 . ?
C5B' C6B' 1.3900 . ?
C6B' C7B' 1.3900 . ?
C7B' H7B' 0.9500 . ?
C60B H60A 0.9900 . ?
C60B H60B 0.9900 . ?
C60B C61B 1.521(16) . ?
C61B H61A 0.9900 . ?
C61B H61B 0.9900 . ?
C61B C62B 1.531(14) . ?
C62B H62A 0.9800 . ?
C62B H62B 0.9800 . ?
C62B H62C 0.9800 . ?
C30B H30A 0.9900 . ?
C30B H30B 0.9900 . ?
C30B C8 1.637(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C32B 1.58(2) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.583(19) . ?
C33B H33C 0.9801 . ?
C33B H33D 0.9801 . ?
C33B H33E 0.9800 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.518(15) . ?
C39A H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C49B H49A 0.9800 . ?
C49B H49B 0.9800 . ?
C49B H49C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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
Te1B O7B C19B O8B 10.8(12) . . . . ?
Te1B O7B C19B C20B -167.1(6) . . . . ?
Te1B C11B C12B O4B 11.3(12) . . . . ?
Te1B C11B C12B C13B -173.2(7) . . . . ?
Te1B C11B C3B C4B 175.7(7) . . . . ?
Te1B C11B C3B C2B -4.9(10) . . . . ?
Te1B C10B C2B C3B 3.3(10) . . . . ?
Te1B C10B C2B C1B -177.7(6) . . . . ?
Te1B C10B C9B O5B 2.2(12) . . . . ?
Te1B C10B C9B C8B 177.6(6) . . . . ?
Te1A O7A C1A' O1A' 13(2) . . . . ?
Te1A O7A C1A' C2A' -165.1(12) . . . . ?
Te1A O7A C1B' O1B' 7(4) . . . . ?
Te1A O7A C1B' C2B' -170(2) . . . . ?
Te1A C10A C2A C1A -178.9(5) . . . . ?
Te1A C10A C2A C3A 3.2(8) . . . . ?
Te1A C11A C3A C2A -2.8(9) . . . . ?
Te1A C11A C3A C4A 178.5(6) . . . . ?
Te1A C11A C12A O4A 8.1(13) . . . . ?
Te1A C11A C12A C13A -179.2(7) . . . . ?
Cl1B C22B C21B C20B -179.8(8) . . . . ?
O7B C19B C20B C25B -176.4(9) . . . . ?
O7B C19B C20B C21B 2.8(13) . . . . ?
O8B C19B C20B C25B 5.5(14) . . . . ?
O8B C19B C20B C21B -175.4(9) . . . . ?
O7A C1A' C2A' C3A' 0(2) . . . . ?
O7A C1A' C2A' C8A' 178.4(13) . . . . ?
O7A C1B' C2B' C3B' 4(3) . . . . ?
O7A C1B' C2B' C7B' -173(2) . . . . ?
O4A C32A C33A C34A -82(2) . . . . ?
O3A C13A C12A O4A -6.9(15) . . . . ?
O3A C13A C12A C11A -179.0(8) . . . . ?
O3A C36A C37A C41A -150.2(14) . . . . ?
O3A C36A C37A C38A -93.3(16) . . . . ?
O2A C59B C63B C64B -83(3) . . . . ?
O2A C59B C60B C61B 178.9(16) . . . . ?
O1A C17A C18A C6A -178.7(7) . . . . ?
O1A C17A C16A O2A -1.7(12) . . . . ?
O1A C17A C16A C15A 175.9(8) . . . . ?
O1A C55B C56B C57B 176.6(7) . . . . ?
O6A C8A C9A O5A -4.0(9) . . . . ?
O6A C8A C9A C10A 179.5(6) . . . . ?
O6A C51B C52B C53B 177.7(7) . . . . ?
O5A C9A C10A Te1A 4.5(9) . . . . ?
O5A C9A C10A C2A -178.1(6) . . . . ?
O3B C13B C14B C4B 179.4(8) . . . . ?
O3B C70 C71 C72 176.6(10) . . . . ?
O4B C12B C13B O3B -6.7(14) . . . . ?
O4B C12B C13B C14B 172.5(8) . . . . ?
O2B C16B C17B O1B 4.9(15) . . . . ?
O2B C16B C17B C18B -175.1(10) . . . . ?
O2B C34B C35B C36B -84(3) . . . . ?
O2B C30B C8 C32B -18(4) . . . . ?
O6B C8B C9B O5B -3.1(13) . . . . ?
O6B C8B C9B C10B -178.4(8) . . . . ?
O6B C38B C39B C40B 178.9(9) . . . . ?
O5B C42B C43B C44B 54(2) . . . . ?
C17A O1A C55B C56B 176.0(7) . . . . ?
C15A C5A C6A C18A -1.9(11) . . . . ?
C15A C5A C6A C1A 179.2(7) . . . . ?
C15A C5A C4A C14A -3.7(13) . . . . ?
C15A C5A C4A C3A 177.2(8) . . . . ?
C5A C15A C16A O2A -178.8(9) . . . . ?
C5A C15A C16A C17A 3.9(15) . . . . ?
C5A C6A C18A C17A 1.4(10) . . . . ?
C5A C6A C1A C7A -175.1(6) . . . . ?
C5A C6A C1A C2A 4.9(10) . . . . ?
C5A C4A C14A C13A 179.6(9) . . . . ?
C5A C4A C3A C2A 2.2(11) . . . . ?
C5A C4A C3A C11A -179.1(7) . . . . ?
C6A C5A C4A C14A 177.8(8) . . . . ?
C6A C5A C4A C3A -1.3(11) . . . . ?
C6A C1A C7A C8A 178.8(6) . . . . ?
C6A C1A C2A C10A 178.1(6) . . . . ?
C6A C1A C2A C3A -4.1(10) . . . . ?
C18A C17A C16A O2A 178.0(8) . . . . ?
C18A C17A C16A C15A -4.3(14) . . . . ?
C18A C6A C1A C7A 6.1(10) . . . . ?
C18A C6A C1A C2A -173.9(6) . . . . ?
C1A C6A C18A C17A -179.7(7) . . . . ?
C1A C7A C8A O6A -178.3(6) . . . . ?
C1A C7A C8A C9A 2.9(10) . . . . ?
C1A C2A C3A C4A 0.6(11) . . . . ?
C1A C2A C3A C11A -178.2(7) . . . . ?
C7A C1A C2A C10A -1.9(10) . . . . ?
C7A C1A C2A C3A 175.9(6) . . . . ?
C7A C8A C9A O5A 174.9(6) . . . . ?
C7A C8A C9A C10A -1.5(10) . . . . ?
C8A O6A C51B C52B -179.3(6) . . . . ?
C8A C9A C10A Te1A -179.0(5) . . . . ?
C8A C9A C10A C2A -1.6(10) . . . . ?
C9A O5A C46B C47B -165.7(7) . . . . ?
C9A C10A C2A C1A 3.3(10) . . . . ?
C9A C10A C2A C3A -174.6(6) . . . . ?
C10A C2A C3A C4A 178.4(7) . . . . ?
C10A C2A C3A C11A -0.3(10) . . . . ?
C2A C1A C7A C8A -1.1(10) . . . . ?
C4A C5A C6A C18A 176.6(7) . . . . ?
C4A C5A C6A C1A -2.2(11) . . . . ?
C4A C14A C13A O3A 179.2(9) . . . . ?
C4A C14A C13A C12A 0.6(15) . . . . ?
C14A C4A C3A C2A -177.0(7) . . . . ?
C14A C4A C3A C11A 1.7(12) . . . . ?
C14A C13A C12A O4A 171.8(10) . . . . ?
C14A C13A C12A C11A -0.2(15) . . . . ?
C13A O3A C36A C37A 175.9(9) . . . . ?
C11B C12B C13B O3B 178.2(8) . . . . ?
C11B C12B C13B C14B -2.6(14) . . . . ?
C11B C3B C2B C10B 1.1(12) . . . . ?
C11B C3B C2B C1B -177.9(8) . . . . ?
C12B O4B C75 C74 161.0(8) . . . . ?
C12B C11B C3B C4B -1.1(14) . . . . ?
C12B C11B C3B C2B 178.2(8) . . . . ?
C12B C13B C14B C4B 0.2(14) . . . . ?
C13B O3B C70 C71 174.0(9) . . . . ?
C4B C3B C2B C10B -179.6(8) . . . . ?
C4B C3B C2B C1B 1.4(13) . . . . ?
C4B C5B C15B C16B -179.4(10) . . . . ?
C4B C5B C6B C18B 179.7(9) . . . . ?
C4B C5B C6B C1B 0.3(14) . . . . ?
C3B C11B C12B O4B -172.4(8) . . . . ?
C3B C11B C12B C13B 3.1(13) . . . . ?
C3B C4B C5B C15B 178.1(9) . . . . ?
C3B C4B C5B C6B -1.2(14) . . . . ?
C3B C4B C14B C13B 1.7(14) . . . . ?
C3B C2B C1B C6B -2.3(13) . . . . ?
C3B C2B C1B C7B 178.6(8) . . . . ?
C5B C4B C3B C11B 179.8(8) . . . . ?
C5B C4B C3B C2B 0.4(13) . . . . ?
C5B C4B C14B C13B -179.4(9) . . . . ?
C5B C15B C16B O2B 175.5(10) . . . . ?
C5B C15B C16B C17B -0.7(17) . . . . ?
C5B C6B C1B C7B -179.6(9) . . . . ?
C5B C6B C1B C2B 1.5(13) . . . . ?
C15B C5B C6B C18B 0.3(14) . . . . ?
C15B C5B C6B C1B -179.1(9) . . . . ?
C15B C16B C17B O1B -178.7(9) . . . . ?
C15B C16B C17B C18B 1.3(16) . . . . ?
C16B O2B C34B C35B -165.7(16) . . . . ?
C16B O2B C30B C8 165.9(19) . . . . ?
C18B C6B C1B C7B 1.1(14) . . . . ?
C18B C6B C1B C2B -177.9(8) . . . . ?
C6B C5B C15B C16B -0.1(15) . . . . ?
C6B C18B C17B O1B 178.9(9) . . . . ?
C6B C18B C17B C16B -1.1(15) . . . . ?
C7B C8B C9B O5B 174.9(8) . . . . ?
C7B C8B C9B C10B -0.4(14) . . . . ?
C8B O6B C38B C39B -172.9(8) . . . . ?
C8B C7B C1B C6B -178.2(9) . . . . ?
C8B C7B C1B C2B 0.8(13) . . . . ?
C10B C2B C1B C6B 178.7(8) . . . . ?
C10B C2B C1B C7B -0.4(13) . . . . ?
C2B C10B C9B O5B -174.6(8) . . . . ?
C2B C10B C9B C8B 0.9(14) . . . . ?
C28B C27B C26B O1B 66.1(12) . . . . ?
C55B O1A C17A C18A 3.7(12) . . . . ?
C55B O1A C17A C16A -176.6(7) . . . . ?
C55B C56B C57B C58B 179.5(9) . . . . ?
C51B O6A C8A C7A 2.1(10) . . . . ?
C51B O6A C8A C9A -178.9(6) . . . . ?
C51B C52B C53B C54B -175.6(9) . . . . ?
C32A O4A C12A C13A 59.9(13) . . . . ?
C32A O4A C12A C11A -128.1(10) . . . . ?
C32A C33A C34A C35A 178(2) . . . . ?
C38B O6B C8B C7B 2.1(14) . . . . ?
C38B O6B C8B C9B 179.9(8) . . . . ?
C38B C39B C40B C41B -176.9(11) . . . . ?
C19B C20B C25B C24B 178.9(10) . . . . ?
C19B C20B C21B C22B -178.9(9) . . . . ?
C20B C25B C24B C23B -0.3(17) . . . . ?
C25B C20B C21B C22B 0.2(14) . . . . ?
C25B C24B C23B C22B 0.8(18) . . . . ?
C24B C23B C22B Cl1B 179.3(9) . . . . ?
C24B C23B C22B C21B -0.9(18) . . . . ?
C23B C22B C21B C20B 0.4(16) . . . . ?
C21B C20B C25B C24B -0.2(16) . . . . ?
C36A O3A C13A C14A 5.4(15) . . . . ?
C36A O3A C13A C12A -176.0(9) . . . . ?
C36A C37A C41A C40A 68(2) . . . . ?
C36A C37A C38A C39A -139(3) . . . . ?
C70 O3B C13B C12B -178.0(9) . . . . ?
C70 O3B C13B C14B 2.8(13) . . . . ?
C70 C71 C72 C73 -177.6(12) . . . . ?
C75 O4B C12B C11B -138.4(9) . . . . ?
C75 O4B C12B C13B 46.3(13) . . . . ?
C75 C74 C76 C6 54(3) . . . . ?
C75 C74 C76 C22 175(2) . . . . ?
C76 C74 C75 O4B 177.2(10) . . . . ?
C42B O5B C9B C8B 63.6(11) . . . . ?
C42B O5B C9B C10B -121.2(10) . . . . ?
C42B C43B C44B C45B -177.2(15) . . . . ?
C3A C4A C14A C13A -1.3(13) . . . . ?
C3A C11A C12A O4A -172.0(8) . . . . ?
C3A C11A C12A C13A 0.7(14) . . . . ?
C12A O4A C32A C33A 174.1(10) . . . . ?
C12A C11A C3A C2A 177.3(8) . . . . ?
C12A C11A C3A C4A -1.5(13) . . . . ?
C16A O2A C59B C63B 152.0(14) . . . . ?
C16A O2A C59B C60B -162.9(15) . . . . ?
C16A C17A C18A C6A 1.6(12) . . . . ?
C16A C15A C5A C6A -0.7(13) . . . . ?
C16A C15A C5A C4A -179.2(8) . . . . ?
C14B C4B C3B C11B -1.3(13) . . . . ?
C14B C4B C3B C2B 179.4(8) . . . . ?
C14B C4B C5B C15B -0.8(15) . . . . ?
C14B C4B C5B C6B 179.9(9) . . . . ?
C17B O1B C26B C27B -178.9(8) . . . . ?
C17B C18B C6B C5B 0.3(14) . . . . ?
C17B C18B C6B C1B 179.7(9) . . . . ?
C1B C7B C8B O6B 177.3(8) . . . . ?
C1B C7B C8B C9B -0.4(14) . . . . ?
C9B O5B C42B C43B 109.9(12) . . . . ?
C9B C10B C2B C3B -179.5(8) . . . . ?
C9B C10B C2B C1B -0.5(14) . . . . ?
C26B O1B C17B C16B -179.5(9) . . . . ?
C26B O1B C17B C18B 0.4(15) . . . . ?
C26B C27B C28B C29B -168.8(11) . . . . ?
C59B O2A C16A C17A 175.2(10) . . . . ?
C59B O2A C16A C15A -2.3(16) . . . . ?
C59B C63B C64B C65B -129(5) . . . . ?
C59B C60B C61B C62B 70(3) . . . . ?
C46B O5A C9A C8A 80.8(8) . . . . ?
C46B O5A C9A C10A -102.9(8) . . . . ?
C46B C47B C48B C50B 100(3) . . . . ?
C46B C47B C48B C49B 163.8(17) . . . . ?
C48B C47B C46B O5A 73.9(12) . . . . ?
Cl1A C6A' C8A' C2A' -178.8(11) . . . . ?
O1A' C1A' C2A' C3A' -177.9(14) . . . . ?
O1A' C1A' C2A' C8A' 0(2) . . . . ?
C1A' C2A' C3A' C4A' 178.0(13) . . . . ?
C1A' C2A' C8A' C6A' -178.1(12) . . . . ?
C2A' C3A' C4A' C5A' 0.0 . . . . ?
C3A' C2A' C8A' C6A' 0.0 . . . . ?
C3A' C4A' C5A' C6A' 0.0 . . . . ?
C4A' C5A' C6A' Cl1A 178.8(10) . . . . ?
C4A' C5A' C6A' C8A' 0.0 . . . . ?
C5A' C6A' C8A' C2A' 0.0 . . . . ?
C8A' C2A' C3A' C4A' 0.0 . . . . ?
C34B O2B C16B C15B 102(2) . . . . ?
C34B O2B C16B C17B -81(2) . . . . ?
C34B C35B C36B C37B 131(3) . . . . ?
Cl1 C6B' C7B' C2B' -179.6(17) . . . . ?
O1B' C1B' C2B' C3B' -174(2) . . . . ?
O1B' C1B' C2B' C7B' 9(4) . . . . ?
C1B' C2B' C3B' C4B' -178(2) . . . . ?
C1B' C2B' C7B' C6B' 178(2) . . . . ?
C2B' C3B' C4B' C5B' 0.0 . . . . ?
C3B' C2B' C7B' C6B' 0.0 . . . . ?
C3B' C4B' C5B' C6B' 0.0 . . . . ?
C4B' C5B' C6B' Cl1 179.6(17) . . . . ?
C4B' C5B' C6B' C7B' 0.0 . . . . ?
C5B' C6B' C7B' C2B' 0.0 . . . . ?
C7B' C2B' C3B' C4B' 0.0 . . . . ?
C30B O2B C16B C15B 16(3) . . . . ?
C30B O2B C16B C17B -167(2) . . . . ?
C30B C8 C32B C33B -124(3) . . . . ?
