#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:15:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561180.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_1561180
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 H108 O16 Se4 Te2'
_chemical_formula_sum            'C84 H108 O16 Se4 Te2'
_chemical_formula_weight         1944.74
_chemical_name_common            2SeTe-Ox
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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                 106.815(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8279(10)
_cell_length_b                   27.9082(16)
_cell_length_c                   32.268(3)
_cell_measurement_reflns_used    9193
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.45
_cell_volume                     16230(2)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            81689
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.263
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.4578
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   Bruker;sadabs;2016
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             7840
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.054
_refine_diff_density_min         -2.820
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2067
_refine_ls_number_reflns         28467
_refine_ls_number_restraints     2716
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0701P)²+86.6145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19309
_reflns_number_total             28467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00397f2.cif
_cod_data_source_block           wst
_cod_depositor_comments
'Adding full bibliography for 1561180--1561185.cif.'
_cod_database_code               1561180
_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   0.747
_shelx_estimated_absorpt_t_min   0.640
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  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
 C156-C157 = C152-C151 = C157-C155 = C151-C154 = C153-C155 = C153-C154
 1.5 with sigma of 0.02
 C146-C148
 2.45 with sigma of 0.02
 C164-C165 = C165-C166
 1.52 with sigma of 0.02
 C178-C177
 1.52 with sigma of 0.02
 C185-C171
 4 with sigma of 0.02
 C182-C177
 1.52 with sigma of 0.02
 C178-C179 = C179-C180
 1.52 with sigma of 0.02
 C170-C169
 1.52 with sigma of 0.02
 C168-C167
 1.52 with sigma of 0.02
 C145-C119
 1.52 with sigma of 0.02
 C172-C171 = C171-C169
 1.52 with sigma of 0.02
 O1D-C170
 1.45 with sigma of 0.02
 C168-C184 = C184-C185
 1.52 with sigma of 0.02
 C183-C181 = C181-C182
 1.52 with sigma of 0.02
 C175-C173 = C173-C174
 1.52 with sigma of 0.02
 C163-C164
 1.52 with sigma of 0.02
 C176-O1D
 1.45 with sigma of 0.02
 C176-C174
 1.52 with sigma of 0.02
 C164-C166
 2.483 with sigma of 0.04
 C178-C180
 2.483 with sigma of 0.04
 C172-C169
 2.483 with sigma of 0.04
 C168-C185
 2.483 with sigma of 0.04
 C175-C174
 2.483 with sigma of 0.04
 C183-C182
 2.483 with sigma of 0.04
 C147-C146 \\sim C146-C150 \\sim C148-C147 \\sim C150-C149
 with sigma of 0.02
 O1A-C156 \\sim O1A-C152
 with sigma of 0.02
3. 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
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(C135) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C142) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C158) \\sim Ueq, Uanis(O6D) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C160)
\\sim Ueq, Uanis(C161) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C166) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C107) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C144) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C183) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C182) \\sim Ueq,
Uanis(C177) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C148) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C150) \\sim Ueq,
Uanis(C149) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C180) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C178) \\sim Ueq,
Uanis(C177) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C168) \\sim Ueq, Uanis(C167) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C185) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C168) \\sim Ueq,
Uanis(C167) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C172) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(C169) \\sim Ueq,
Uanis(C170) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
Uanis(C175) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C174) \\sim Ueq,
Uanis(C176) \\sim Ueq, Uanis(O1D) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C152) \\sim Ueq, Uanis(C151) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C129) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C119) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C129) \\sim Ueq, Uanis(C119) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C95) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C138)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C145) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C119)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C172) = Uanis(C171)
Uanis(C145) = Uanis(C153) = Uanis(C119)
Uanis(C146) = Uanis(C147) = Uanis(C148)
5. Rigid body (RIGU) restrains
 C163, C164, C165, C166
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C180, C179, C178, C177, O6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C167, C168
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C172, C171, C169, C170, O1D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C185, C184, C168, C167
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C183, C181, C182
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1D, C176, C174, C173, C175
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(H11A)=Sof(H11B)=Sof(H13K)=Sof(H13L)=Sof(C141)=Sof(H14C)=Sof(H14D)=
 Sof(H14M)=Sof(H14N)=Sof(C147)=Sof(H14Q)=Sof(H14R)=Sof(C148)=Sof(H14S)=
 Sof(H14T)=Sof(H14U)=Sof(C151)=Sof(H15G)=Sof(H15H)=Sof(C152)=Sof(H15I)=
 Sof(H15J)=Sof(C153)=Sof(H15K)=Sof(H15L)=Sof(H15M)=Sof(C154)=Sof(H15N)=
 Sof(H15O)=Sof(H17S)=Sof(H17T)=Sof(C181)=Sof(H18I)=Sof(H18J)=Sof(C182)=
 Sof(H18K)=Sof(H18L)=Sof(C183)=Sof(H18M)=Sof(H18N)=Sof(H18O)=1-FVAR(1)
 Sof(H11C)=Sof(H11D)=Sof(H13M)=Sof(H13N)=Sof(C140)=Sof(H14A)=Sof(H14B)=
 Sof(H14O)=Sof(H14P)=Sof(C149)=Sof(H14V)=Sof(H14W)=Sof(H14X)=Sof(C150)=
 Sof(H15A)=Sof(H15B)=Sof(C155)=Sof(H15P)=Sof(H15Q)=Sof(C156)=Sof(H15R)=
 Sof(H15S)=Sof(C157)=Sof(H15T)=Sof(H15U)=Sof(C162)=Sof(H16W)=Sof(H16X)=
 Sof(H16Y)=Sof(H17Q)=Sof(H17R)=Sof(C178)=Sof(H17U)=Sof(H17V)=Sof(C179)=
 Sof(H17W)=Sof(H17X)=Sof(C180)=Sof(H18F)=Sof(H18G)=Sof(H18H)=FVAR(1)
 Sof(C163)=Sof(H16F)=Sof(H16G)=Sof(C164)=Sof(H16H)=Sof(H16I)=Sof(C165)=
 Sof(H16J)=Sof(H16K)=Sof(C166)=Sof(H16L)=Sof(H16M)=Sof(H16N)=1-FVAR(2)
 Sof(C167)=Sof(H16O)=Sof(H16P)=Sof(C168)=Sof(H16Q)=Sof(H16R)=Sof(C184)=
 Sof(H18A)=Sof(H18B)=Sof(C185)=Sof(H18C)=Sof(H18D)=Sof(H18E)=FVAR(2)
 Sof(C173)=Sof(H17H)=Sof(H17I)=Sof(C174)=Sof(H17J)=Sof(H17K)=Sof(C175)=
 Sof(H17L)=Sof(H17M)=Sof(H17N)=Sof(C176)=Sof(H17O)=Sof(H17P)=1-FVAR(3)
 Sof(C169)=Sof(H16S)=Sof(H16T)=Sof(C170)=Sof(H17A)=Sof(H17B)=Sof(C171)=
 Sof(H17C)=Sof(H17D)=Sof(C172)=Sof(H17E)=Sof(H17F)=Sof(H17G)=FVAR(3)
7.a Riding coordinates:
 C115(H11U,H11V,H11W), C130(H13T,H13U,H13V), C142(H14E,H14F,H14G), C145(H14J,
 H14K,H14L), C160(H16A,H16B), C175(H17L,H17M,H17N), C183(H18M,H18N,H18O)
7.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16U,H16V), C25(H25A,H25B), C30(H30A,H30B), C31(H31A,
 H31B), C36(H36A,H36B), C42(H42A,H42B), C50(H50A,H50B), C51(H51A,H51B),
 C63(H63A,H63B), C68(H68A,H68B), C71(H71A,H71B), C73(H73A,H73B), C74(H74A,H74B),
  C75(H75A,H75B), C78(H78A,H78B), C82(H82A,H82B), C86(H86A,H86B), C89(H89A,
 H89B), C90(H90A,H90B), C93(H93A,H93B), C95(H95A,H95B), C96(H96A,H96B),
 C97(H97A,H97B), C98(H98A,H98B), C101(H10D,H10E), C103(H10O,H10P), C104(H10Q,
 H10R), C105(H10F,H10G), C106(H10H,H10I), C107(H10S,H10T), C108(H10J,H10K),
 C109(H10U,H10V), C110(H11C,H11D), C110(H11A,H11B), C113(H11H,H11I), C114(H11J,
 H11K), C116(H11L,H11M), C118(H11N,H11O), C119(H11P,H11Q), C120(H12G,H12H),
 C121(H12I,H12J), C122(H12K,H12L), C123(H12A,H12B), C125(H12C,H12D), C126(H12P,
 H12Q), C127(H12R,H12S), C128(H12T,H12U), C129(H12E,H12F), C132(H13F,H13G),
 C134(H13M,H13N), C134(H13K,H13L), C135(H13O,H13P), C137(H13W,H13X), C139(H13Z,
 HC), C140(H14A,H14B), C141(H14C,H14D), C143(H14H,H14I), C146(H14M,H14N),
 C146(H14O,H14P), C147(H14Q,H14R), C150(H15A,H15B), C151(H15G,H15H), C152(H15I,
 H15J), C154(H15N,H15O), C155(H15P,H15Q), C156(H15R,H15S), C157(H15T,H15U),
 C158(H15C,H15D), C159(H15E,H15F), C163(H16F,H16G), C164(H16H,H16I), C165(H16J,
 H16K), C167(H16O,H16P), C168(H16Q,H16R), C169(H16S,H16T), C170(H17A,H17B),
 C171(H17C,H17D), C173(H17H,H17I), C174(H17J,H17K), C176(H17O,H17P), C177(H17Q,
 H17R), C177(H17S,H17T), C178(H17U,H17V), C179(H17W,H17X), C181(H18I,H18J),
 C182(H18K,H18L), C184(H18A,H18B)
7.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C56(H56A,H56B,H56C), C99(H99A,H99B,H99C), C100(H10A,H10B,
 H10C), C102(H10L,H10M,H10N), C111(H11R,H11S,H11T), C112(H11E,H11F,H11G),
 C117(H11X,H11Y,H), C124(H12M,H12N,H12O), C131(H13C,H13D,H13E), C133(H13H,H13I,
 H13J), C136(H13Q,H13R,H13S), C138(H13Y,HA,HB), C144(H14Y,HD,HE), C148(H14S,
 H14T,H14U), C149(H14V,H14W,H14X), C153(H15K,H15L,H15M), C161(H16C,H16D,H16E),
 C162(H16W,H16X,H16Y), C166(H16L,H16M,H16N), C172(H17E,H17F,H17G), C180(H18F,
 H18G,H18H), C185(H18C,H18D,H18E)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.71074(3) 0.00347(2) 0.74018(2) 0.02696(12) Uani 1 1 d . U . . .
Te1A Te 0.74657(3) -0.10437(2) 0.72807(2) 0.02981(12) Uani 1 1 d . U . . .
Te1C Te 0.76060(3) 0.14634(2) 0.75377(2) 0.03390(13) Uani 1 1 d . U . . .
Te1D Te 0.73968(3) 0.25610(2) 0.73393(2) 0.03762(14) Uani 1 1 d . U . . .
Se1B Se 0.89414(4) 0.01474(3) 0.97850(2) 0.03428(18) Uani 1 1 d . U . . .
Se2B Se 0.54391(4) -0.03982(3) 0.89591(3) 0.03726(19) Uani 1 1 d . U . . .
Se2A Se 0.73581(6) -0.14813(3) 0.93213(3) 0.0511(2) Uani 1 1 d . U . . .
Se1C Se 0.54272(4) 0.05423(3) 0.53589(3) 0.0407(2) Uani 1 1 d . U . . .
Se2C Se 0.39197(5) 0.10493(3) 0.68936(4) 0.0527(3) Uani 1 1 d . U . . .
Se2D Se 0.41355(5) 0.21463(3) 0.58401(4) 0.0585(3) Uani 1 1 d . U . . .
Se1A Se 0.42531(6) -0.20732(4) 0.78783(5) 0.0743(4) Uani 1 1 d . U . . .
Se1D Se 0.36962(8) 0.26202(4) 0.77358(5) 0.0856(4) Uani 1 1 d . U . . .
O2CD O 0.7319(3) 0.21122(17) 0.77712(17) 0.0428(13) Uani 1 1 d . U . . .
O1CD O 0.7688(3) 0.19224(16) 0.71116(15) 0.0333(11) Uani 1 1 d . U . . .
O2AB O 0.7936(3) -0.03911(16) 0.75438(15) 0.0302(11) Uani 1 1 d . U . . .
O7C O 0.7711(3) 0.09855(16) 0.70698(16) 0.0317(11) Uani 1 1 d . U . . .
O3B O 0.4640(3) -0.02699(18) 0.78837(17) 0.0377(12) Uani 1 1 d . U . . .
O7D O 0.6825(4) 0.30066(18) 0.76486(18) 0.0482(14) Uani 1 1 d . U . . .
O7B O 0.7831(3) 0.04724(16) 0.78504(15) 0.0280(10) Uani 1 1 d . U . . .
O4B O 0.5479(3) -0.00541(17) 0.73088(16) 0.0329(11) Uani 1 1 d . U . . .
O1AB O 0.6648(3) -0.06073(16) 0.71361(16) 0.0329(11) Uani 1 1 d . U . . .
O7A O 0.6651(3) -0.15494(17) 0.70626(17) 0.0375(12) Uani 1 1 d . U . . .
O4A O 0.8775(3) -0.11480(16) 0.80964(16) 0.0314(11) Uani 1 1 d . U . . .
O6B O 0.9807(3) 0.06794(18) 0.91630(16) 0.0357(12) Uani 1 1 d . U . . .
C2B C 0.7732(4) 0.0093(2) 0.8500(2) 0.0263(14) Uani 1 1 d . U . . .
O1C O 0.3609(3) 0.0459(2) 0.5240(2) 0.0616(17) Uani 1 1 d . U . . .
O5D O 0.6448(4) 0.3335(2) 0.8353(2) 0.0670(18) Uani 1 1 d . U . . .
O4C O 0.6549(4) 0.13809(18) 0.80819(18) 0.0480(14) Uani 1 1 d . U . . .
O1B O 0.7802(3) -0.01418(18) 1.03819(15) 0.0370(12) Uani 1 1 d . U . . .
O4D O 0.7106(3) 0.25071(17) 0.63710(17) 0.0386(12) Uani 1 1 d . U . . .
O5B O 0.9241(3) 0.08037(16) 0.82825(15) 0.0306(11) Uani 1 1 d . U . . .
O5C O 0.8232(3) 0.07081(18) 0.64071(16) 0.0345(12) Uani 1 1 d . U . . .
O3A O 0.8899(3) -0.1264(2) 0.89474(17) 0.0469(14) Uani 1 1 d . U . . .
O2B O 0.6298(3) -0.03259(18) 1.00295(16) 0.0386(12) Uani 1 1 d . U . . .
C10B C 0.8139(4) 0.0348(2) 0.8272(2) 0.0272(14) Uani 1 1 d . U . . .
O3D O 0.5812(3) 0.23331(19) 0.56731(18) 0.0482(14) Uani 1 1 d . U . . .
C1B C 0.8046(4) 0.0052(2) 0.8951(2) 0.0278(14) Uani 1 1 d . U . . .
O2C O 0.2953(3) 0.0663(3) 0.5904(2) 0.0683(19) Uani 1 1 d . U . . .
O2A O 0.5842(5) -0.1823(2) 0.9580(3) 0.083(2) Uani 1 1 d . U . . .
O6C O 0.7321(3) 0.0484(2) 0.56250(18) 0.0525(15) Uani 1 1 d . U . . .
C11A C 0.7489(4) -0.1246(2) 0.7907(2) 0.0302(14) Uani 1 1 d . U . . .
O5A O 0.5346(3) -0.1874(2) 0.6520(2) 0.0602(16) Uani 1 1 d . U . . .
C10C C 0.7213(4) 0.0941(2) 0.6671(2) 0.0285(14) Uani 1 1 d . U . . .
C9B C 0.8845(4) 0.0518(2) 0.8488(2) 0.0290(14) Uani 1 1 d . U . . .
C11B C 0.6575(4) -0.0062(2) 0.7879(2) 0.0273(14) Uani 1 1 d . U . . .
O6A O 0.4224(4) -0.2190(3) 0.6860(2) 0.0774(17) Uani 1 1 d . U . . .
C7B C 0.8750(4) 0.0226(3) 0.9170(2) 0.0312(15) Uani 1 1 d . U . . .
C11C C 0.6486(4) 0.1285(2) 0.7359(2) 0.0341(15) Uani 1 1 d . U . . .
C8B C 0.9153(4) 0.0464(2) 0.8939(2) 0.0293(15) Uani 1 1 d . U . . .
C3A C 0.6834(4) -0.1390(2) 0.7995(2) 0.0325(15) Uani 1 1 d . U . . .
C12A C 0.8156(4) -0.1203(2) 0.8236(2) 0.0294(14) Uani 1 1 d . U . . .
C13 C 0.8481(4) 0.0257(3) 0.6607(3) 0.0409(18) Uani 1 1 d . U . . .
H13A H 0.8238 -0.0008 0.6413 0.049 Uiso 1 1 calc R U . . .
H13B H 0.8348 0.0228 0.6881 0.049 Uiso 1 1 calc R U . . .
C2A C 0.6154(4) -0.1547(3) 0.7674(3) 0.0400(16) Uani 1 1 d . U . . .
C2C C 0.6455(4) 0.1019(2) 0.6596(2) 0.0294(14) Uani 1 1 d . U . . .
C16 C 0.9450(4) 0.0584(3) 0.7928(2) 0.0336(17) Uani 1 1 d . U . . .
H16U H 0.9004 0.0519 0.7683 0.040 Uiso 1 1 calc R U . . .
H16V H 0.9711 0.0278 0.8023 0.040 Uiso 1 1 calc R U . . .
C13B C 0.5402(4) -0.0254(3) 0.8028(2) 0.0324(15) Uani 1 1 d . U . . .
C17B C 0.7493(4) -0.0170(3) 0.9936(2) 0.0334(15) Uani 1 1 d . U . . .
C16B C 0.6744(4) -0.0275(3) 0.9762(2) 0.0327(15) Uani 1 1 d . U . . .
C14B C 0.5797(4) -0.0295(3) 0.8467(2) 0.0319(15) Uani 1 1 d . U . . .
C4A C 0.6878(4) -0.1421(2) 0.8438(3) 0.0352(15) Uani 1 1 d . U . . .
C4C C 0.5337(4) 0.1117(3) 0.6829(3) 0.0374(16) Uani 1 1 d . U . A 1
C13A C 0.8203(4) -0.1271(3) 0.8673(2) 0.0350(16) Uani 1 1 d . U . . .
C17C C 0.4017(5) 0.0652(3) 0.5627(3) 0.0489(19) Uani 1 1 d . U . . .
C25 C 1.0471(4) 0.0527(3) 0.9054(3) 0.0389(18) Uani 1 1 d . U . . .
H25A H 1.0331 0.0359 0.8772 0.047 Uiso 1 1 calc R U . . .
H25B H 1.0763 0.0304 0.9277 0.047 Uiso 1 1 calc R U . . .
O1D O 0.2289(4) 0.2305(3) 0.6876(3) 0.091(2) Uani 1 1 d D U . . .
O6D O 0.5085(4) 0.3112(3) 0.8479(2) 0.0744(19) Uani 1 1 d . U . . .
C9A C 0.5427(5) -0.1817(3) 0.6966(3) 0.0526(19) Uani 1 1 d . U . . .
C6C C 0.5206(4) 0.0885(3) 0.6094(3) 0.0348(15) Uani 1 1 d . U . . .
C2D C 0.5624(5) 0.2635(3) 0.7379(3) 0.0471(18) Uani 1 1 d . U . . .
C1C C 0.5990(4) 0.0899(2) 0.6180(2) 0.0315(15) Uani 1 1 d . U . . .
C30 C 0.9952(5) 0.0931(3) 0.7795(3) 0.0397(18) Uani 1 1 d . U . . .
H30A H 1.0168 0.0774 0.7584 0.048 Uiso 1 1 calc R U . . .
H30B H 1.0364 0.1020 0.8052 0.048 Uiso 1 1 calc R U . . .
C31 C 1.0931(4) 0.0968(3) 0.9030(2) 0.0379(18) Uani 1 1 d . U . . .
H31A H 1.0612 0.1200 0.8828 0.046 Uiso 1 1 calc R U . . .
H31B H 1.1334 0.0872 0.8907 0.046 Uiso 1 1 calc R U . . .
C3C C 0.6117(4) 0.1152(2) 0.6934(2) 0.0334(15) Uani 1 1 d . U . . .
C4B C 0.6557(4) -0.0205(2) 0.8600(2) 0.0302(15) Uani 1 1 d . U . . .
C10A C 0.6086(4) -0.1622(2) 0.7230(3) 0.0395(17) Uani 1 1 d . U . . .
O2D O 0.2428(4) 0.2123(3) 0.6080(3) 0.092(2) Uani 1 1 d . U . . .
C5B C 0.6888(4) -0.0221(2) 0.9051(2) 0.0304(15) Uani 1 1 d . U . . .
C36 C 0.9279(4) -0.0755(3) 0.8265(3) 0.0388(18) Uani 1 1 d . U . . .
H36A H 0.9428 -0.0752 0.8585 0.047 Uiso 1 1 calc R U . . .
H36B H 0.9047 -0.0444 0.8156 0.047 Uiso 1 1 calc R U . . .
C12C C 0.6106(5) 0.1333(3) 0.7671(3) 0.0424(17) Uani 1 1 d . U . . .
C16C C 0.3704(5) 0.0747(3) 0.5968(3) 0.0542(19) Uani 1 1 d . U . . .
C14A C 0.7542(5) -0.1360(3) 0.8774(2) 0.0370(16) Uani 1 1 d . U . . .
C4D C 0.5099(5) 0.2354(3) 0.6626(3) 0.0446(17) Uani 1 1 d . U . . .
C41 C 0.7291(6) 0.1091(3) 0.9439(3) 0.054(2) Uani 1 1 d . U . . .
H41A H 0.6968 0.0812 0.9426 0.082 Uiso 1 1 calc R U . . .
H41B H 0.7172 0.1337 0.9625 0.082 Uiso 1 1 calc R U . . .
H41C H 0.7811 0.0993 0.9558 0.082 Uiso 1 1 calc R U . . .
C42 C 0.8530(6) 0.1798(3) 0.6028(3) 0.059(2) Uani 1 1 d . U . . .
H42A H 0.8293 0.1482 0.6030 0.070 Uiso 1 1 calc R U . . .
H42B H 0.8406 0.1908 0.5724 0.070 Uiso 1 1 calc R U . . .
C13C C 0.5333(5) 0.1283(3) 0.7568(3) 0.0459(18) Uani 1 1 d . U . . .
O1A O 0.4568(5) -0.2112(3) 0.9002(3) 0.103(3) Uani 1 1 d D U . . .
C13D C 0.5777(5) 0.2328(3) 0.6096(3) 0.0422(17) Uani 1 1 d . U . . .
C7A C 0.4904(5) -0.1884(3) 0.7553(4) 0.0568(19) Uani 1 1 d . U . . .
C12B C 0.5808(4) -0.0145(2) 0.7739(2) 0.0315(15) Uani 1 1 d . U . . .
C3B C 0.6965(4) -0.0062(2) 0.8318(2) 0.0278(14) Uani 1 1 d . U . . .
C18C C 0.4786(4) 0.0709(3) 0.5699(3) 0.0405(17) Uani 1 1 d . U . . .
C15C C 0.4132(4) 0.0922(3) 0.6363(3) 0.0471(18) Uani 1 1 d . U . . .
C50 C 1.1274(5) 0.1218(3) 0.9461(3) 0.0414(19) Uani 1 1 d . U . . .
H50A H 1.0875 0.1338 0.9577 0.050 Uiso 1 1 calc R U . . .
H50B H 1.1576 0.0986 0.9671 0.050 Uiso 1 1 calc R U . . .
C51 C 0.9306(4) 0.0227(3) 0.6695(3) 0.049(2) Uani 1 1 d . U . . .
H51A H 0.9542 0.0525 0.6838 0.059 Uiso 1 1 calc R U . . .
H51B H 0.9433 0.0189 0.6420 0.059 Uiso 1 1 calc R U . . .
C1A C 0.5550(4) -0.1687(3) 0.7819(3) 0.0452(17) Uani 1 1 d . U . . .
C8A C 0.4843(5) -0.1951(3) 0.7122(4) 0.062(2) Uani 1 1 d . U . . .
C6D C 0.4308(5) 0.2409(3) 0.7098(4) 0.0568(19) Uani 1 1 d . U . . .
C18D C 0.3608(6) 0.2405(3) 0.7172(4) 0.069(2) Uani 1 1 d . U . . .
C56 C 1.1762(5) 0.1635(3) 0.9409(3) 0.055(2) Uani 1 1 d . U . . .
H56A H 1.1468 0.1859 0.9192 0.082 Uiso 1 1 calc R U . . .
H56B H 1.2177 0.1514 0.9313 0.082 Uiso 1 1 calc R U . . .
H56C H 1.1954 0.1801 0.9687 0.082 Uiso 1 1 calc R U . . .
C15B C 0.6433(4) -0.0304(3) 0.9311(2) 0.0326(15) Uani 1 1 d . U . . .
C5D C 0.4381(5) 0.2310(3) 0.6691(3) 0.0544(19) Uani 1 1 d . U . . .
C16D C 0.3079(6) 0.2196(3) 0.6408(4) 0.069(2) Uani 1 1 d . U . . .
C9C C 0.7485(4) 0.0776(2) 0.6334(2) 0.0307(15) Uani 1 1 d . U . . .
C5C C 0.4891(4) 0.0988(3) 0.6419(3) 0.0373(16) Uani 1 1 d . U . . .
C6B C 0.7628(4) -0.0118(2) 0.9223(2) 0.0293(14) Uani 1 1 d . U . . .
C63 C 0.6330(5) -0.0791(3) 1.0222(3) 0.0442(19) Uani 1 1 d . U . . .
H63A H 0.6806 -0.0833 1.0450 0.053 Uiso 1 1 calc R U . . .
H63B H 0.6289 -0.1043 1.0000 0.053 Uiso 1 1 calc R U . . .
C1D C 0.4911(6) 0.2573(3) 0.7432(3) 0.0556(19) Uani 1 1 d . U . . .
C6A C 0.5597(5) -0.1690(3) 0.8258(3) 0.0519(19) Uani 1 1 d . U . . .
C9D C 0.5957(6) 0.3051(3) 0.8060(3) 0.060(2) Uani 1 1 d . U . . .
C14D C 0.5114(5) 0.2275(3) 0.6207(3) 0.0460(18) Uani 1 1 d . U . . .
C68 C 0.9539(5) 0.1387(3) 0.7590(3) 0.052(2) Uani 1 1 d . U . . .
H68A H 0.9161 0.1302 0.7316 0.062 Uiso 1 1 calc R U . . .
H68B H 0.9278 0.1525 0.7788 0.062 Uiso 1 1 calc R U . . .
C8C C 0.7012(4) 0.0671(3) 0.5918(2) 0.0314(15) Uani 1 1 d . U . . .
C16A C 0.5769(7) -0.1792(3) 0.9139(4) 0.068(2) Uani 1 1 d . U . . .
C71 C 0.6990(6) 0.2927(3) 0.9029(3) 0.063(2) Uani 1 1 d . U . . .
H71A H 0.6560 0.2707 0.8970 0.076 Uiso 1 1 calc R U . . .
H71B H 0.6880 0.3207 0.9189 0.076 Uiso 1 1 calc R U . . .
C10D C 0.6141(5) 0.2889(3) 0.7692(3) 0.0483(19) Uani 1 1 d . U . . .
C73 C 0.5693(5) -0.0828(3) 1.0414(3) 0.053(2) Uani 1 1 d . U . . .
H73A H 0.5728 -0.0566 1.0625 0.063 Uiso 1 1 calc R U . . .
H73B H 0.5725 -0.1136 1.0570 0.063 Uiso 1 1 calc R U . . .
C74 C 0.6386(7) 0.1749(3) 0.8358(3) 0.060(3) Uani 1 1 d . U . . .
H74A H 0.5855 0.1839 0.8254 0.072 Uiso 1 1 calc R U . . .
H74B H 0.6687 0.2038 0.8353 0.072 Uiso 1 1 calc R U . . .
C75 C 0.4942(4) -0.0335(3) 0.6586(2) 0.0371(17) Uani 1 1 d . U . . .
H75A H 0.4686 -0.0026 0.6497 0.045 Uiso 1 1 calc R U . . .
H75B H 0.5445 -0.0311 0.6549 0.045 Uiso 1 1 calc R U . . .
C18A C 0.5008(6) -0.1875(3) 0.8383(4) 0.069(2) Uani 1 1 d . U . . .
C5A C 0.6262(5) -0.1563(3) 0.8574(3) 0.0445(17) Uani 1 1 d . U . . .
C78 C 0.4521(5) -0.0727(3) 0.6300(3) 0.051(2) Uani 1 1 d . U . . .
H78A H 0.4018 -0.0748 0.6338 0.061 Uiso 1 1 calc R U . . .
H78B H 0.4775 -0.1036 0.6396 0.061 Uiso 1 1 calc R U . . .
C7D C 0.4729(7) 0.2726(3) 0.7795(4) 0.066(2) Uani 1 1 d . U . . .
C14C C 0.4951(5) 0.1178(3) 0.7140(3) 0.0444(17) Uani 1 1 d . U . . .
C17A C 0.5086(7) -0.1920(3) 0.8833(4) 0.074(2) Uani 1 1 d . U . . .
C82 C 0.5596(6) 0.1898(3) 0.5428(3) 0.059(2) Uani 1 1 d . U . . .
H82A H 0.5186 0.1742 0.5511 0.070 Uiso 1 1 calc R U . . .
H82B H 0.6021 0.1673 0.5489 0.070 Uiso 1 1 calc R U . . .
C12D C 0.6424(5) 0.2432(3) 0.6434(3) 0.0388(16) Uani 1 1 d . U . . .
C15A C 0.6359(6) -0.1618(3) 0.9013(3) 0.054(2) Uani 1 1 d . U . . .
C7C C 0.6243(4) 0.0727(2) 0.5846(2) 0.0324(15) Uani 1 1 d . U . . .
C86 C 0.5008(4) -0.0425(3) 0.7055(2) 0.0366(17) Uani 1 1 d . U . . .
H86A H 0.4511 -0.0416 0.7102 0.044 Uiso 1 1 calc R U . . .
H86B H 0.5228 -0.0745 0.7142 0.044 Uiso 1 1 calc R U . . .
C11D C 0.6398(5) 0.2502(3) 0.6853(3) 0.0378(16) Uani 1 1 d . U . . .
C18B C 0.7945(4) -0.0088(3) 0.9670(2) 0.0320(15) Uani 1 1 d . U . . .
C89 C 0.7635(7) -0.0038(4) 1.1265(3) 0.070(3) Uani 1 1 d . U . . .
H89A H 0.7571 -0.0354 1.1121 0.084 Uiso 1 1 calc R U . . .
H89B H 0.7140 0.0087 1.1259 0.084 Uiso 1 1 calc R U . . .
C90 C 0.9834(5) -0.1182(4) 0.9598(3) 0.059(2) Uani 1 1 d . U . . .
H90A H 0.9940 -0.1140 0.9915 0.071 Uiso 1 1 calc R U . . .
H90B H 0.9990 -0.0885 0.9481 0.071 Uiso 1 1 calc R U . . .
C17D C 0.3006(7) 0.2290(4) 0.6825(5) 0.080(2) Uani 1 1 d . U . . .
C15D C 0.3772(6) 0.2208(3) 0.6332(4) 0.062(2) Uani 1 1 d . U . . .
C93 C 0.7665(6) 0.0322(3) 1.0554(3) 0.052(2) Uani 1 1 d . U . . .
H93A H 0.7125 0.0383 1.0485 0.062 Uiso 1 1 calc R U . . .
H93B H 0.7891 0.0582 1.0426 0.062 Uiso 1 1 calc R U . . .
C8D C 0.5252(7) 0.2959(3) 0.8107(4) 0.068(2) Uani 1 1 d . U . . .
C95 C 0.5979(7) -0.2304(4) 0.9752(4) 0.078(3) Uani 1 1 d . U . . .
H95A H 0.6477 -0.2413 0.9746 0.093 Uiso 1 1 calc R U . . .
H95B H 0.5605 -0.2527 0.9573 0.093 Uiso 1 1 calc R U . . .
C96 C 0.4873(6) 0.0872(4) 0.8068(3) 0.066(3) Uani 1 1 d . U . . .
H96A H 0.5363 0.0731 0.8215 0.079 Uiso 1 1 calc R U . . .
H96B H 0.4594 0.0644 0.7845 0.079 Uiso 1 1 calc R U . . .
C97 C 0.4954(5) -0.0798(4) 1.0067(4) 0.077(3) Uani 1 1 d . U . . .
H97A H 0.4907 -0.0478 0.9928 0.092 Uiso 1 1 calc R U . . .
H97B H 0.4941 -0.1041 0.9841 0.092 Uiso 1 1 calc R U . . .
C98 C 0.4293(5) -0.0716(3) 0.7927(3) 0.059(2) Uani 1 1 d . U . . .
H98A H 0.4474 -0.0829 0.8230 0.071 Uiso 1 1 calc R U . . .
H98B H 0.4423 -0.0960 0.7739 0.071 Uiso 1 1 calc R U . . .
C99 C 0.4447(6) -0.0657(4) 0.5822(3) 0.058(2) Uani 1 1 d . U . . .
H99A H 0.4168 -0.0925 0.5655 0.088 Uiso 1 1 calc R U . . .
H99B H 0.4942 -0.0644 0.5780 0.088 Uiso 1 1 calc R U . . .
H99C H 0.4184 -0.0356 0.5722 0.088 Uiso 1 1 calc R U . . .
C100 C 0.9363(7) 0.1742(4) 0.6204(4) 0.082(3) Uani 1 1 d . U . . .
H10A H 0.9551 0.1569 0.5994 0.123 Uiso 1 1 calc R U . . .
H10B H 0.9483 0.1563 0.6477 0.123 Uiso 1 1 calc R U . . .
H10C H 0.9595 0.2060 0.6257 0.123 Uiso 1 1 calc R U . . .
C101 C 0.7092(6) 0.3092(3) 0.8609(3) 0.065(2) Uani 1 1 d . U . . .
H10D H 0.7524 0.3310 0.8667 0.077 Uiso 1 1 calc R U . . .
H10E H 0.7194 0.2812 0.8446 0.077 Uiso 1 1 calc R U . . .
C102 C 0.5784(6) -0.3164(4) 0.5809(3) 0.073(3) Uani 1 1 d . U . . .
H10L H 0.5917 -0.2877 0.5673 0.109 Uiso 1 1 calc R U . . .
H10M H 0.5245 -0.3210 0.5709 0.109 Uiso 1 1 calc R U . . .
H10N H 0.6030 -0.3444 0.5730 0.109 Uiso 1 1 calc R U . . .
C103 C 0.9011(5) -0.1244(4) 0.9403(3) 0.056(2) Uani 1 1 d . U . . .
H10O H 0.8839 -0.1543 0.9508 0.067 Uiso 1 1 calc R U . . .
H10P H 0.8738 -0.0970 0.9479 0.067 Uiso 1 1 calc R U . . .
C104 C 0.8012(5) 0.0303(3) 1.1038(3) 0.051(2) Uani 1 1 d . U . . .
H10Q H 0.8539 0.0207 1.1098 0.061 Uiso 1 1 calc R U . . .
H10R H 0.8002 0.0628 1.1159 0.061 Uiso 1 1 calc R U . . .
C105 C 0.7176(8) 0.1283(4) 0.9002(3) 0.095(4) Uani 1 1 d . U . . .
H10F H 0.7619 0.1478 0.9009 0.113 Uiso 1 1 calc R U . . .
H10G H 0.7177 0.1007 0.8810 0.113 Uiso 1 1 calc R U . . .
C106 C 0.5358(8) 0.2019(4) 0.4969(3) 0.085(3) Uani 1 1 d . U . . .
H10H H 0.4888 0.2201 0.4910 0.102 Uiso 1 1 calc R U . . .
H10I H 0.5246 0.1717 0.4802 0.102 Uiso 1 1 calc R U . . .
C107 C 0.3479(6) -0.0654(4) 0.7803(4) 0.073(3) Uani 1 1 d . U . . .
H10S H 0.3253 -0.0962 0.7850 0.087 Uiso 1 1 calc R U . . .
H10T H 0.3359 -0.0415 0.8000 0.087 Uiso 1 1 calc R U . . .
C108 C 0.8211(5) 0.2151(3) 0.6286(3) 0.048(2) Uani 1 1 d . U . . .
H10J H 0.8369 0.2059 0.6595 0.058 Uiso 1 1 calc R U . . .
H10K H 0.8408 0.2476 0.6261 0.058 Uiso 1 1 calc R U . . .
C109 C 0.6030(6) -0.3104(3) 0.6297(3) 0.067(3) Uani 1 1 d . U . . .
H10U H 0.6564 -0.3022 0.6386 0.080 Uiso 1 1 calc R U . . .
H10V H 0.5978 -0.3418 0.6428 0.080 Uiso 1 1 calc R U . . .
C110 C 0.3030(5) 0.0765(5) 0.4985(4) 0.081(3) Uani 1 1 d . U . . .
H11C H 0.2574 0.0706 0.5071 0.097 Uiso 0.505(7) 1 calc R U P B 2
H11D H 0.3177 0.1102 0.5056 0.097 Uiso 0.505(7) 1 calc R U P B 2
H11A H 0.2637 0.0560 0.4798 0.097 Uiso 0.495(7) 1 calc R U P B 1
H11B H 0.2808 0.0940 0.5184 0.097 Uiso 0.495(7) 1 calc R U P B 1
C111 C 1.1035(6) -0.1365(4) 0.8086(4) 0.088(4) Uani 1 1 d . U . . .
H11R H 1.0844 -0.1426 0.7774 0.132 Uiso 1 1 calc R U . . .
H11S H 1.1307 -0.1646 0.8230 0.132 Uiso 1 1 calc R U . . .
H11T H 1.1368 -0.1087 0.8136 0.132 Uiso 1 1 calc R U . . .
C112 C 0.6559(7) 0.2034(4) 0.4787(4) 0.088(3) Uani 1 1 d . U . . .
H11E H 0.6851 0.1960 0.5084 0.132 Uiso 1 1 calc R U . . .
H11F H 0.6858 0.2228 0.4647 0.132 Uiso 1 1 calc R U . . .
H11G H 0.6413 0.1736 0.4625 0.132 Uiso 1 1 calc R U . . .
C113 C 0.5889(8) 0.2305(4) 0.4794(4) 0.085(3) Uani 1 1 d . U . . .
H11H H 0.5628 0.2411 0.4496 0.102 Uiso 1 1 calc R U . . .
H11I H 0.6041 0.2595 0.4975 0.102 Uiso 1 1 calc R U . . .
C114 C 0.7666(7) 0.2674(4) 0.9306(3) 0.077(3) Uani 1 1 d . U . . .
H11J H 0.8103 0.2886 0.9346 0.092 Uiso 1 1 calc R U . . .
H11K H 0.7754 0.2382 0.9155 0.092 Uiso 1 1 calc R U . . .
C115 C 1.1121(6) -0.1489(4) 0.9652(4) 0.084(4) Uani 1 1 d . U . . .
H11U H 1.1211 -0.1194 0.9511 0.126 Uiso 1 1 d R U . . .
H11V H 1.1388 -0.1755 0.9567 0.126 Uiso 1 1 d R U . . .
H11W H 1.1295 -0.1449 0.9967 0.126 Uiso 1 1 d R U . . .
C116 C 0.7390(5) 0.2161(3) 0.6127(3) 0.0431(18) Uani 1 1 d . U . . .
H11L H 0.7230 0.2247 0.5816 0.052 Uiso 1 1 calc R U . . .
H11M H 0.7191 0.1839 0.6159 0.052 Uiso 1 1 calc R U . . .
C117 C 0.4311(6) -0.0878(4) 1.0245(5) 0.091(4) Uani 1 1 d . U . . .
H11X H 0.3845 -0.0829 1.0015 0.136 Uiso 1 1 calc R U . . .
H11Y H 0.4339 -0.0650 1.0481 0.136 Uiso 1 1 calc R U . . .
H H 0.4328 -0.1206 1.0356 0.136 Uiso 1 1 calc R U . . .
C118 C 0.7159(8) 0.0698(4) 0.5219(4) 0.090(3) Uani 1 1 d . U . . .
H11N H 0.7107 0.1048 0.5251 0.108 Uiso 1 1 calc R U . . .
H11O H 0.6677 0.0575 0.5036 0.108 Uiso 1 1 calc R U . . .
C119 C 0.3718(10) 0.1080(7) 0.8177(6) 0.140(4) Uani 1 1 d D U . . .
H11P H 0.3479 0.0784 0.8031 0.168 Uiso 1 1 calc R U . . .
H11Q H 0.3717 0.1316 0.7948 0.168 Uiso 1 1 calc R U . . .
C120 C 0.5797(6) -0.2232(3) 0.6384(3) 0.063(3) Uani 1 1 d . U . . .
H12G H 0.6328 -0.2167 0.6528 0.075 Uiso 1 1 calc R U . . .
H12H H 0.5714 -0.2207 0.6068 0.075 Uiso 1 1 calc R U . . .
C121 C 0.5934(7) -0.2304(5) 1.0218(4) 0.085(3) Uani 1 1 d . U . . .
H12I H 0.6120 -0.2614 1.0358 0.102 Uiso 1 1 calc R U . . .
H12J H 0.6254 -0.2046 1.0384 0.102 Uiso 1 1 calc R U . . .
C122 C 0.9959(5) -0.0854(4) 0.8095(4) 0.072(3) Uani 1 1 d . U . . .
H12K H 0.9777 -0.0889 0.7777 0.087 Uiso 1 1 calc R U . . .
H12L H 1.0284 -0.0569 0.8157 0.087 Uiso 1 1 calc R U . . .
C123 C 0.9586(5) -0.0202(4) 0.6988(3) 0.066(3) Uani 1 1 d . U . . .
H12A H 0.9342 -0.0497 0.6844 0.079 Uiso 1 1 calc R U . . .
H12B H 0.9452 -0.0162 0.7261 0.079 Uiso 1 1 calc R U . . .
C124 C 0.8147(9) -0.0085(5) 1.1751(4) 0.109(5) Uani 1 1 d . U . . .
H12M H 0.8652 -0.0171 1.1752 0.164 Uiso 1 1 calc R U . . .
H12N H 0.7948 -0.0335 1.1900 0.164 Uiso 1 1 calc R U . . .
H12O H 0.8157 0.0221 1.1901 0.164 Uiso 1 1 calc R U . . .
C125 C 0.1636(9) 0.1731(6) 0.5446(5) 0.124(4) Uani 1 1 d . U . . .
H12C H 0.1484 0.2029 0.5277 0.149 Uiso 1 1 calc R U . . .
H12D H 0.1667 0.1476 0.5239 0.149 Uiso 1 1 calc R U . . .
C126 C 0.5616(6) -0.2722(4) 0.6492(4) 0.071(3) Uani 1 1 d . U . . .
H12P H 0.5075 -0.2774 0.6379 0.086 Uiso 1 1 calc R U . . .
H12Q H 0.5759 -0.2760 0.6811 0.086 Uiso 1 1 calc R U . . .
C127 C 1.0299(6) -0.1597(4) 0.9514(3) 0.064(3) Uani 1 1 d . U . . .
H12R H 1.0206 -0.1883 0.9672 0.077 Uiso 1 1 calc R U . . .
H12S H 1.0140 -0.1673 0.9201 0.077 Uiso 1 1 calc R U . . .
C128 C 1.0400(6) -0.1264(4) 0.8265(5) 0.086(4) Uani 1 1 d . U . . .
H12T H 1.0072 -0.1548 0.8213 0.103 Uiso 1 1 calc R U . . .
H12U H 1.0600 -0.1224 0.8583 0.103 Uiso 1 1 calc R U . . .
C129 C 0.4442(8) 0.0976(6) 0.8397(5) 0.106(4) Uani 1 1 d . U . . .
H12E H 0.4461 0.0692 0.8585 0.127 Uiso 1 1 calc R U . . .
H12F H 0.4670 0.1250 0.8583 0.127 Uiso 1 1 calc R U . . .
C130 C 1.0058(7) 0.1760(4) 0.7498(4) 0.083(4) Uani 1 1 d . U . . .
H13T H 1.0322 0.1624 0.7305 0.125 Uiso 1 1 d R U . . .
H13U H 1.0417 0.1860 0.7770 0.125 Uiso 1 1 d R U . . .
H13V H 0.9769 0.2039 0.7359 0.125 Uiso 1 1 d R U . . .
C131 C 0.3296(6) 0.0692(4) 0.3948(4) 0.081(3) Uani 1 1 d . U . . .
H13C H 0.3285 0.0341 0.3956 0.122 Uiso 1 1 calc R U . . .
H13D H 0.3629 0.0796 0.3781 0.122 Uiso 1 1 calc R U . . .
H13E H 0.2795 0.0813 0.3810 0.122 Uiso 1 1 calc R U . . .
C132 C 0.6562(7) 0.1558(4) 0.8801(3) 0.082(4) Uani 1 1 d . U . . .
H13F H 0.6579 0.1838 0.8992 0.099 Uiso 1 1 calc R U . . .
H13G H 0.6125 0.1367 0.8813 0.099 Uiso 1 1 calc R U . . .
C133 C 1.0430(6) -0.0257(5) 0.7092(4) 0.089(4) Uani 1 1 d . U . . .
H13H H 1.0563 -0.0303 0.6823 0.133 Uiso 1 1 calc R U . . .
H13I H 1.0593 -0.0535 0.7282 0.133 Uiso 1 1 calc R U . . .
H13J H 1.0673 0.0033 0.7239 0.133 Uiso 1 1 calc R U . . .
C134 C 0.3561(7) 0.0878(6) 0.4386(4) 0.097(4) Uani 1 1 d . U . . .
H13M H 0.3617 0.1230 0.4392 0.116 Uiso 0.505(7) 1 calc R U P B 2
H13N H 0.4034 0.0727 0.4553 0.116 Uiso 0.505(7) 1 calc R U P B 2
H13K H 0.3917 0.1128 0.4358 0.116 Uiso 0.495(7) 1 calc R U P B 1
H13L H 0.3875 0.0612 0.4542 0.116 Uiso 0.495(7) 1 calc R U P B 1
C135 C 0.2416(9) 0.1809(7) 0.5754(5) 0.127(4) Uani 1 1 d . U . . .
H13O H 0.2618 0.1497 0.5882 0.153 Uiso 1 1 calc R U . . .
H13P H 0.2743 0.1931 0.5586 0.153 Uiso 1 1 calc R U . . .
C136 C 0.7591(10) 0.2539(6) 0.9743(4) 0.128(6) Uani 1 1 d . U . . .
H13Q H 0.7222 0.2283 0.9708 0.191 Uiso 1 1 calc R U . . .
H13R H 0.7432 0.2819 0.9876 0.191 Uiso 1 1 calc R U . . .
H13S H 0.8071 0.2426 0.9928 0.191 Uiso 1 1 calc R U . . .
C137 C 0.3142(8) -0.0503(5) 0.7368(4) 0.101(4) Uani 1 1 d . U . . .
H13W H 0.3319 -0.0710 0.7168 0.121 Uiso 1 1 calc R U . . .
H13X H 0.3292 -0.0170 0.7331 0.121 Uiso 1 1 calc R U . . .
C138 C 0.5106(11) -0.2262(6) 1.0694(5) 0.147(6) Uani 1 1 d . U . . .
H13Y H 0.4598 -0.2340 1.0692 0.220 Uiso 1 1 calc R U . . .
HA H 0.5252 -0.1954 1.0840 0.220 Uiso 1 1 calc R U . . .
HB H 0.5444 -0.2513 1.0849 0.220 Uiso 1 1 calc R U . . .
C139 C 0.5148(9) -0.2229(6) 1.0229(5) 0.115(4) Uani 1 1 d . U . . .
H13Z H 0.4822 -0.2475 1.0048 0.138 Uiso 1 1 calc R U . . .
HC H 0.4972 -0.1910 1.0107 0.138 Uiso 1 1 calc R U . . .
C140 C 0.2869(10) 0.0706(7) 0.4551(7) 0.058(4) Uani 0.505(7) 1 d . U P B 2
H14A H 0.2424 0.0896 0.4404 0.069 Uiso 0.505(7) 1 calc R U P B 2
H14B H 0.2760 0.0365 0.4476 0.069 Uiso 0.505(7) 1 calc R U P B 2
C141 C 0.3243(12) 0.1086(8) 0.4733(7) 0.070(4) Uani 0.495(7) 1 d . U P B 1
H14C H 0.3621 0.1299 0.4922 0.084 Uiso 0.495(7) 1 calc R U P B 1
H14D H 0.2809 0.1287 0.4588 0.084 Uiso 0.495(7) 1 calc R U P B 1
C142 C 0.0349(11) 0.1466(8) 0.5314(7) 0.171(6) Uani 1 1 d . U . . .
H14E H 0.0428 0.1172 0.5167 0.257 Uiso 1 1 d R U . . .
H14F H 0.0195 0.1724 0.5102 0.257 Uiso 1 1 d R U . . .
H14G H -0.0039 0.1410 0.5456 0.257 Uiso 1 1 d R U . . .
C143 C 0.1039(11) 0.1599(7) 0.5639(6) 0.151(5) Uani 1 1 d . U . . .
H14H H 0.1209 0.1327 0.5840 0.181 Uiso 1 1 calc R U . . .
H14I H 0.0942 0.1874 0.5809 0.181 Uiso 1 1 calc R U . . .
C144 C 0.2305(9) -0.0532(6) 0.7254(6) 0.136(5) Uani 1 1 d . U . . .
H14Y H 0.2093 -0.0520 0.6938 0.204 Uiso 1 1 calc R U . . .
HD H 0.2118 -0.0262 0.7385 0.204 Uiso 1 1 calc R U . . .
HE H 0.2162 -0.0833 0.7363 0.204 Uiso 1 1 calc R U . . .
C145 C 0.3224(9) 0.1288(7) 0.8467(6) 0.140(4) Uani 1 1 d D U . . .
H14J H 0.2720 0.1349 0.8281 0.210 Uiso 1 1 d R U . . .
H14K H 0.3440 0.1587 0.8608 0.210 Uiso 1 1 d R U . . .
H14L H 0.3207 0.1051 0.8688 0.210 Uiso 1 1 d R U . . .
C146 C 0.7728(9) 0.0610(6) 0.4999(6) 0.124(3) Uani 1 1 d D U . . .
H14M H 0.7809 0.0914 0.4861 0.149 Uiso 0.495(7) 1 calc R U P B 1
H14N H 0.7522 0.0377 0.4763 0.149 Uiso 0.495(7) 1 calc R U P B 1
H14O H 0.7498 0.0578 0.4683 0.149 Uiso 0.505(7) 1 calc R U P B 2
H14P H 0.8004 0.0312 0.5108 0.149 Uiso 0.505(7) 1 calc R U P B 2
C147 C 0.8474(14) 0.0427(12) 0.5261(9) 0.124(3) Uani 0.495(7) 1 d D U P B 1
H14Q H 0.8407 0.0211 0.5490 0.149 Uiso 0.495(7) 1 calc R U P B 1
H14R H 0.8783 0.0701 0.5404 0.149 Uiso 0.495(7) 1 calc R U P B 1
C148 C 0.8870(14) 0.0161(11) 0.4988(10) 0.124(3) Uani 0.495(7) 1 d D U P B 1
H14S H 0.8543 -0.0087 0.4820 0.186 Uiso 0.495(7) 1 calc R U P B 1
H14T H 0.9319 0.0012 0.5176 0.186 Uiso 0.495(7) 1 calc R U P B 1
H14U H 0.9006 0.0386 0.4791 0.186 Uiso 0.495(7) 1 calc R U P B 1
C149 C 0.8737(17) 0.1049(12) 0.4814(10) 0.132(7) Uani 0.505(7) 1 d D U P B 2
H14V H 0.8448 0.1118 0.4515 0.198 Uiso 0.505(7) 1 calc R U P B 2
H14W H 0.8992 0.0741 0.4825 0.198 Uiso 0.505(7) 1 calc R U P B 2
H14X H 0.9105 0.1304 0.4918 0.198 Uiso 0.505(7) 1 calc R U P B 2
C150 C 0.8231(16) 0.1027(10) 0.5094(10) 0.122(6) Uani 0.505(7) 1 d D U P B 2
H15A H 0.8532 0.1012 0.5401 0.147 Uiso 0.505(7) 1 calc R U P B 2
H15B H 0.7931 0.1323 0.5054 0.147 Uiso 0.505(7) 1 calc R U P B 2
C151 C 0.376(2) -0.1529(10) 0.8878(10) 0.112(6) Uani 0.495(7) 1 d D U P B 2
H15G H 0.4196 -0.1348 0.8854 0.134 Uiso 0.495(7) 1 calc R U P B 2
H15H H 0.3337 -0.1428 0.8630 0.134 Uiso 0.495(7) 1 calc R U P B 2
C152 C 0.3903(13) -0.2052(10) 0.8803(10) 0.098(5) Uani 0.495(7) 1 d D U P B 2
H15I H 0.3584 -0.2263 0.8919 0.118 Uiso 0.495(7) 1 calc R U P B 2
H15J H 0.3809 -0.2119 0.8491 0.118 Uiso 0.495(7) 1 calc R U P B 2
C153 C 0.2899(19) -0.1579(15) 0.9303(10) 0.140(4) Uani 0.495(7) 1 d D U P B 2
H15K H 0.2505 -0.1551 0.9028 0.210 Uiso 0.495(7) 1 calc R U P B 2
H15L H 0.2748 -0.1412 0.9531 0.210 Uiso 0.495(7) 1 calc R U P B 2
H15M H 0.2987 -0.1918 0.9379 0.210 Uiso 0.495(7) 1 calc R U P B 2
C154 C 0.3598(16) -0.1357(12) 0.9256(10) 0.127(7) Uani 0.495(7) 1 d D U P B 2
H15N H 0.3543 -0.1004 0.9239 0.152 Uiso 0.495(7) 1 calc R U P B 2
H15O H 0.4017 -0.1435 0.9514 0.152 Uiso 0.495(7) 1 calc R U P B 2
C155 C 0.2971(17) -0.1414(12) 0.8855(10) 0.128(8) Uani 0.505(7) 1 d D U P B 1
H15P H 0.3233 -0.1153 0.9047 0.154 Uiso 0.505(7) 1 calc R U P B 1
H15Q H 0.2662 -0.1255 0.8590 0.154 Uiso 0.505(7) 1 calc R U P B 1
C156 C 0.3997(14) -0.1980(12) 0.9061(11) 0.115(7) Uani 0.505(7) 1 d D U P B 1
H15R H 0.4113 -0.1807 0.9340 0.139 Uiso 0.505(7) 1 calc R U P B 1
H15S H 0.3697 -0.2264 0.9084 0.139 Uiso 0.505(7) 1 calc R U P B 1
C157 C 0.3556(14) -0.1667(12) 0.8719(10) 0.118(7) Uani 0.505(7) 1 d D U P B 1
H15T H 0.3323 -0.1861 0.8458 0.141 Uiso 0.505(7) 1 calc R U P B 1
H15U H 0.3886 -0.1429 0.8641 0.141 Uiso 0.505(7) 1 calc R U P B 1
C158 C 0.4850(8) 0.3627(5) 0.8437(4) 0.097(3) Uani 1 1 d . U . . .
H15C H 0.4431 0.3676 0.8172 0.116 Uiso 1 1 calc R U . . .
H15D H 0.5267 0.3836 0.8421 0.116 Uiso 1 1 calc R U . . .
C159 C 0.4613(8) 0.3744(6) 0.8841(5) 0.112(4) Uani 1 1 d . U . . .
H15E H 0.4373 0.4063 0.8813 0.134 Uiso 1 1 calc R U . . .
H15F H 0.4260 0.3501 0.8886 0.134 Uiso 1 1 calc R U . . .
C160 C 0.5269(9) 0.3740(6) 0.9183(5) 0.117(4) Uani 1 1 d . U . . .
H16A H 0.5167 0.3733 0.9467 0.140 Uiso 1 1 d R U . . .
H16B H 0.5515 0.3438 0.9141 0.140 Uiso 1 1 d R U . . .
C161 C 0.5806(10) 0.4154(7) 0.9188(6) 0.151(5) Uani 1 1 d . U . . .
H16C H 0.5978 0.4137 0.8930 0.226 Uiso 1 1 calc R U . . .
H16D H 0.6232 0.4130 0.9448 0.226 Uiso 1 1 calc R U . . .
H16E H 0.5551 0.4460 0.9192 0.226 Uiso 1 1 calc R U . . .
C162 C 0.2466(12) -0.1597(8) 0.9058(9) 0.082(7) Uani 0.505(7) 1 d . U P B 1
H16W H 0.2065 -0.1763 0.8844 0.123 Uiso 0.505(7) 1 calc R U P B 1
H16X H 0.2259 -0.1334 0.9187 0.123 Uiso 0.505(7) 1 calc R U P B 1
H16Y H 0.2721 -0.1823 0.9285 0.123 Uiso 0.505(7) 1 calc R U P B 1
C163 C 0.2791(13) 0.0136(10) 0.5916(9) 0.079(4) Uani 0.481(12) 1 d D U P C 2
H16F H 0.2865 -0.0015 0.5654 0.095 Uiso 0.481(12) 1 calc R U P C 2
H16G H 0.3157 -0.0007 0.6170 0.095 Uiso 0.481(12) 1 calc R U P C 2
C164 C 0.2038(11) 0.0017(10) 0.5937(8) 0.083(4) Uani 0.481(12) 1 d D U P C 2
H16H H 0.2009 0.0098 0.6230 0.099 Uiso 0.481(12) 1 calc R U P C 2
H16I H 0.1970 -0.0334 0.5901 0.099 Uiso 0.481(12) 1 calc R U P C 2
C165 C 0.1412(11) 0.0255(10) 0.5617(8) 0.087(4) Uani 0.481(12) 1 d D U P C 2
H16J H 0.1410 0.0150 0.5323 0.104 Uiso 0.481(12) 1 calc R U P C 2
H16K H 0.1499 0.0605 0.5634 0.104 Uiso 0.481(12) 1 calc R U P C 2
C166 C 0.0639(11) 0.0155(10) 0.5674(9) 0.092(4) Uani 0.481(12) 1 d D U P C 2
H16L H 0.0338 -0.0023 0.5423 0.138 Uiso 0.481(12) 1 calc R U P C 2
H16M H 0.0395 0.0459 0.5698 0.138 Uiso 0.481(12) 1 calc R U P C 2
H16N H 0.0695 -0.0035 0.5937 0.138 Uiso 0.481(12) 1 calc R U P C 2
C167 C 0.2833(14) 0.0196(12) 0.6112(10) 0.106(4) Uani 0.519(12) 1 d D U P C 1
H16O H 0.2943 -0.0082 0.5950 0.128 Uiso 0.519(12) 1 calc R U P C 1
H16P H 0.3145 0.0179 0.6416 0.128 Uiso 0.519(12) 1 calc R U P C 1
C168 C 0.2032(13) 0.0218(11) 0.6083(10) 0.113(4) Uani 0.519(12) 1 d D U P C 1
H16Q H 0.1902 -0.0112 0.6147 0.135 Uiso 0.519(12) 1 calc R U P C 1
H16R H 0.1776 0.0271 0.5772 0.135 Uiso 0.519(12) 1 calc R U P C 1
C169 C 0.2013(13) 0.1584(7) 0.7200(7) 0.106(3) Uani 0.660(11) 1 d D U P D 1
H16S H 0.1841 0.1780 0.7407 0.127 Uiso 0.660(11) 1 calc R U P D 1
H16T H 0.2557 0.1549 0.7318 0.127 Uiso 0.660(11) 1 calc R U P D 1
C170 C 0.1850(12) 0.1852(7) 0.6779(7) 0.104(3) Uani 0.660(11) 1 d D U P D 1
H17A H 0.2001 0.1661 0.6560 0.124 Uiso 0.660(11) 1 calc R U P D 1
H17B H 0.1313 0.1924 0.6666 0.124 Uiso 0.660(11) 1 calc R U P D 1
C171 C 0.1663(13) 0.1092(7) 0.7175(6) 0.114(3) Uani 0.660(11) 1 d D U P D 1
H17C H 0.1866 0.0878 0.6991 0.137 Uiso 0.660(11) 1 calc R U P D 1
H17D H 0.1120 0.1116 0.7044 0.137 Uiso 0.660(11) 1 calc R U P D 1
C172 C 0.1834(13) 0.0886(8) 0.7631(6) 0.114(3) Uani 0.660(11) 1 d D U P D 1
H17E H 0.1463 0.0643 0.7639 0.171 Uiso 0.660(11) 1 calc R U P D 1
H17F H 0.1821 0.1144 0.7835 0.171 Uiso 0.660(11) 1 calc R U P D 1
H17G H 0.2328 0.0740 0.7712 0.171 Uiso 0.660(11) 1 calc R U P D 1
O3C O 0.4962(4) 0.1318(2) 0.7873(2) 0.0601(18) Uani 1 1 d . U . . .
C173 C 0.204(2) 0.2050(13) 0.7798(11) 0.108(7) Uani 0.340(11) 1 d D U P D 2
H17H H 0.2323 0.2353 0.7822 0.129 Uiso 0.340(11) 1 calc R U P D 2
H17I H 0.1507 0.2130 0.7675 0.129 Uiso 0.340(11) 1 calc R U P D 2
C174 C 0.227(2) 0.1721(14) 0.7481(10) 0.102(5) Uani 0.340(11) 1 d D U P D 2
H17J H 0.2816 0.1700 0.7567 0.122 Uiso 0.340(11) 1 calc R U P D 2
H17K H 0.2074 0.1395 0.7504 0.122 Uiso 0.340(11) 1 calc R U P D 2
C175 C 0.215(3) 0.1852(17) 0.8247(11) 0.129(10) Uani 0.340(11) 1 d D U P D 2
H17L H 0.2115 0.1506 0.8287 0.193 Uiso 0.340(11) 1 d R U P D 2
H17M H 0.2654 0.1961 0.8401 0.193 Uiso 0.340(11) 1 d R U P D 2
H17N H 0.1792 0.2019 0.8361 0.193 Uiso 0.340(11) 1 d R U P D 2
C176 C 0.201(2) 0.1876(11) 0.7024(11) 0.096(5) Uani 0.340(11) 1 d D U P D 2
H17O H 0.2098 0.1608 0.6846 0.115 Uiso 0.340(11) 1 calc R U P D 2
H17P H 0.1460 0.1914 0.6951 0.115 Uiso 0.340(11) 1 calc R U P D 2
C177 C 0.3776(7) -0.1965(5) 0.6465(4) 0.089(2) Uani 1 1 d D U . . .
H17Q H 0.3529 -0.2209 0.6248 0.107 Uiso 0.505(7) 1 calc R U P B 1
H17R H 0.4083 -0.1755 0.6338 0.107 Uiso 0.505(7) 1 calc R U P B 1
H17S H 0.4048 -0.1972 0.6244 0.107 Uiso 0.495(7) 1 calc R U P B 2
H17T H 0.3685 -0.1626 0.6523 0.107 Uiso 0.495(7) 1 calc R U P B 2
C178 C 0.3227(12) -0.1683(9) 0.6607(7) 0.094(2) Uani 0.505(7) 1 d D U P B 1
H17U H 0.3478 -0.1408 0.6782 0.113 Uiso 0.505(7) 1 calc R U P B 1
H17V H 0.3010 -0.1885 0.6791 0.113 Uiso 0.505(7) 1 calc R U P B 1
C179 C 0.2603(13) -0.1498(10) 0.6217(7) 0.097(3) Uani 0.505(7) 1 d D U P B 1
H17W H 0.2822 -0.1307 0.6026 0.117 Uiso 0.505(7) 1 calc R U P B 1
H17X H 0.2339 -0.1773 0.6048 0.117 Uiso 0.505(7) 1 calc R U P B 1
C180 C 0.2061(13) -0.1193(10) 0.6364(9) 0.104(4) Uani 0.505(7) 1 d D U P B 1
H18F H 0.1684 -0.1066 0.6111 0.157 Uiso 0.505(7) 1 calc R U P B 1
H18G H 0.2325 -0.0926 0.6540 0.157 Uiso 0.505(7) 1 calc R U P B 1
H18H H 0.1819 -0.1387 0.6537 0.157 Uiso 0.505(7) 1 calc R U P B 1
C181 C 0.2651(16) -0.2217(10) 0.6615(9) 0.110(6) Uani 0.495(7) 1 d D U P B 2
H18I H 0.2970 -0.2355 0.6888 0.132 Uiso 0.495(7) 1 calc R U P B 2
H18J H 0.2192 -0.2412 0.6519 0.132 Uiso 0.495(7) 1 calc R U P B 2
C182 C 0.3032(11) -0.2226(10) 0.6290(8) 0.101(5) Uani 0.495(7) 1 d D U P B 2
H18K H 0.2728 -0.2066 0.6024 0.122 Uiso 0.495(7) 1 calc R U P B 2
H18L H 0.3119 -0.2562 0.6218 0.122 Uiso 0.495(7) 1 calc R U P B 2
C183 C 0.246(2) -0.1720(10) 0.6686(11) 0.135(8) Uani 0.495(7) 1 d D U P B 2
H18M H 0.2108 -0.1580 0.6431 0.203 Uiso 0.495(7) 1 d R U P B 2
H18N H 0.2927 -0.1536 0.6757 0.203 Uiso 0.495(7) 1 d R U P B 2
H18O H 0.2256 -0.1711 0.6932 0.203 Uiso 0.495(7) 1 d R U P B 2
C184 C 0.1631(13) 0.0534(11) 0.6316(9) 0.119(4) Uani 0.519(12) 1 d D U P C 1
H18A H 0.1771 0.0874 0.6302 0.143 Uiso 0.519(12) 1 calc R U P C 1
H18B H 0.1736 0.0438 0.6624 0.143 Uiso 0.519(12) 1 calc R U P C 1
C185 C 0.0779(12) 0.0446(11) 0.6057(8) 0.123(5) Uani 0.519(12) 1 d D U P C 1
H18C H 0.0657 0.0622 0.5782 0.184 Uiso 0.519(12) 1 calc R U P C 1
H18D H 0.0463 0.0560 0.6231 0.184 Uiso 0.519(12) 1 calc R U P C 1
H18E H 0.0694 0.0103 0.5998 0.184 Uiso 0.519(12) 1 calc R U P C 1
C3D C 0.5721(5) 0.2494(3) 0.6959(3) 0.0430(17) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2AB Te1B Te1A 40.65(14) . . ?
O2AB Te1B O7B 82.72(19) . . ?
O2AB Te1B O1AB 76.9(2) . . ?
O2AB Te1B C11B 106.1(2) . . ?
O7B Te1B Te1A 122.09(13) . . ?
O7B Te1B C11B 85.4(2) . . ?
O1AB Te1B Te1A 36.30(13) . . ?
O1AB Te1B O7B 155.83(18) . . ?
O1AB Te1B C11B 87.8(2) . . ?
C11B Te1B Te1A 97.76(18) . . ?
O2AB Te1A Te1B 36.41(13) . . ?
O1AB Te1A Te1B 39.76(14) . . ?
O1AB Te1A O2AB 76.16(19) . . ?
O1AB Te1A O7A 83.4(2) . . ?
O1AB Te1A C11A 101.5(2) . . ?
O7A Te1A Te1B 122.44(14) . . ?
O7A Te1A O2AB 157.35(19) . . ?
O7A Te1A C11A 87.2(2) . . ?
C11A Te1A Te1B 94.81(18) . . ?
C11A Te1A O2AB 87.4(2) . . ?
O2CD Te1C Te1D 36.51(14) . . ?
O1CD Te1C Te1D 39.76(15) . . ?
O1CD Te1C O2CD 76.3(2) . . ?
O1CD Te1C O7C 82.11(19) . . ?
O1CD Te1C C11C 104.2(2) . . ?
O7C Te1C Te1D 121.00(13) . . ?
O7C Te1C O2CD 155.7(2) . . ?
O7C Te1C C11C 86.9(2) . . ?
C11C Te1C Te1D 96.87(19) . . ?
C11C Te1C O2CD 87.7(3) . . ?
O2CD Te1D Te1C 40.63(15) . . ?
O2CD Te1D O1CD 77.1(2) . . ?
O2CD Te1D O7D 83.2(2) . . ?
O2CD Te1D C11D 104.8(3) . . ?
O1CD Te1D Te1C 36.52(13) . . ?
O1CD Te1D O7D 156.4(2) . . ?
O1CD Te1D C11D 86.5(2) . . ?
O7D Te1D Te1C 122.61(15) . . ?
C11D Te1D Te1C 96.33(19) . . ?
C11D Te1D O7D 85.9(3) . . ?
C18B Se1B C7B 87.6(3) . . ?
C15B Se2B C14B 87.3(3) . . ?
C15A Se2A C14A 88.2(4) . . ?
C18C Se1C C7C 87.3(3) . . ?
C15C Se2C C14C 87.5(4) . . ?
C15D Se2D C14D 88.9(4) . . ?
C7A Se1A C18A 87.2(4) . . ?
C18D Se1D C7D 87.0(5) . . ?
Te1D O2CD Te1C 102.9(2) . . ?
Te1C O1CD Te1D 103.7(2) . . ?
Te1B O2AB Te1A 102.9(2) . . ?
C10C O7C Te1C 124.3(4) . . ?
C13B O3B C98 117.1(6) . . ?
C10D O7D Te1D 122.5(5) . . ?
C10B O7B Te1B 123.5(4) . . ?
C12B O4B C86 117.6(5) . . ?
Te1A O1AB Te1B 103.9(2) . . ?
C10A O7A Te1A 124.6(5) . . ?
C12A O4A C36 119.1(6) . . ?
C8B O6B C25 116.5(5) . . ?
C10B C2B C1B 117.1(6) . . ?
C10B C2B C3B 124.6(6) . . ?
C1B C2B C3B 117.6(6) . . ?
C17C O1C C110 114.8(8) . . ?
C9D O5D C101 114.7(7) . . ?
C12C O4C C74 119.5(7) . . ?
C17B O1B C93 112.1(6) . . ?
C12D O4D C116 119.3(6) . . ?
C9B O5B C16 116.2(5) . . ?
C9C O5C C13 112.6(5) . . ?
C13A O3A C103 120.2(7) . . ?
C16B O2B C63 114.2(6) . . ?
O7B C10B C2B 121.0(6) . . ?
O7B C10B C9B 118.8(6) . . ?
C9B C10B C2B 119.9(6) . . ?
C13D O3D C82 116.4(6) . . ?
C2B C1B C6B 121.7(6) . . ?
C7B C1B C2B 123.2(6) . . ?
C7B C1B C6B 114.6(6) . . ?
C16C O2C C163 111.6(10) . . ?
C16C O2C C167 110.9(11) . . ?
C16A O2A C95 113.8(7) . . ?
C8C O6C C118 118.2(7) . . ?
C3A C11A Te1A 120.0(5) . . ?
C12A C11A Te1A 118.4(5) . . ?
C12A C11A C3A 121.4(7) . . ?
C9A O5A C120 118.8(7) . . ?
O7C C10C C2C 122.8(6) . . ?
O7C C10C C9C 117.0(6) . . ?
C2C C10C C9C 120.1(7) . . ?
O5B C9B C10B 121.6(6) . . ?
O5B C9B C8B 116.1(6) . . ?
C10B C9B C8B 121.8(6) . . ?
C12B C11B Te1B 117.1(5) . . ?
C3B C11B Te1B 121.7(5) . . ?
C3B C11B C12B 121.1(6) . . ?
C8A O6A C177 119.8(9) . . ?
C1B C7B Se1B 110.5(5) . . ?
C8B C7B Se1B 130.1(6) . . ?
C8B C7B C1B 119.0(7) . . ?
C3C C11C Te1C 120.9(5) . . ?
C3C C11C C12C 121.2(7) . . ?
C12C C11C Te1C 117.8(6) . . ?
O6B C8B C9B 122.3(6) . . ?
O6B C8B C7B 118.5(6) . . ?
C7B C8B C9B 118.9(7) . . ?
C11A C3A C2A 125.6(7) . . ?
C11A C3A C4A 115.2(7) . . ?
C4A C3A C2A 118.9(7) . . ?
O4A C12A C11A 115.0(6) . . ?
O4A C12A C13A 122.2(6) . . ?
C11A C12A C13A 122.4(7) . . ?
O5C C13 H13A 110.0 . . ?
O5C C13 H13B 110.0 . . ?
O5C C13 C51 108.7(6) . . ?
H13A C13 H13B 108.3 . . ?
C51 C13 H13A 110.0 . . ?
C51 C13 H13B 110.0 . . ?
C10A C2A C3A 124.5(7) . . ?
C1A C2A C3A 118.3(8) . . ?
C1A C2A C10A 116.8(8) . . ?
C10C C2C C1C 116.8(6) . . ?
C10C C2C C3C 123.7(7) . . ?
C1C C2C C3C 119.0(6) . . ?
O5B C16 H16U 110.3 . . ?
O5B C16 H16V 110.3 . . ?
O5B C16 C30 106.9(6) . . ?
H16U C16 H16V 108.6 . . ?
C30 C16 H16U 110.3 . . ?
C30 C16 H16V 110.3 . . ?
O3B C13B C14B 122.4(6) . . ?
O3B C13B C12B 120.0(7) . . ?
C12B C13B C14B 117.3(7) . . ?
O1B C17B C16B 120.2(6) . . ?
O1B C17B C18B 118.9(7) . . ?
C16B C17B C18B 120.9(7) . . ?
O2B C16B C17B 119.9(6) . . ?
O2B C16B C15B 119.9(7) . . ?
C17B C16B C15B 120.1(7) . . ?
C13B C14B Se2B 129.7(6) . . ?
C4B C14B Se2B 110.3(5) . . ?
C4B C14B C13B 119.7(7) . . ?
C3A C4A C14A 123.5(7) . . ?
C3A C4A C5A 121.4(8) . . ?
C14A C4A C5A 114.8(7) . . ?
C5C C4C C3C 122.9(7) . . ?
C5C C4C C14C 114.5(7) . . ?
C14C C4C C3C 122.4(8) . . ?
O3A C13A C12A 115.1(7) . . ?
O3A C13A C14A 127.6(7) . . ?
C14A C13A C12A 117.2(7) . . ?
O1C C17C C16C 122.1(8) . . ?
O1C C17C C18C 118.2(8) . . ?
C18C C17C C16C 119.4(8) . . ?
O6B C25 H25A 110.0 . . ?
O6B C25 H25B 110.0 . . ?
O6B C25 C31 108.6(6) . . ?
H25A C25 H25B 108.4 . . ?
C31 C25 H25A 110.0 . . ?
C31 C25 H25B 110.0 . . ?
C17D O1D C170 116.2(12) . . ?
C17D O1D C176 118.2(19) . . ?
C8D O6D C158 110.4(8) . . ?
C10A C9A O5A 118.7(8) . . ?
C8A C9A O5A 118.5(8) . . ?
C8A C9A C10A 122.8(10) . . ?
C18C C6C C1C 118.5(7) . . ?
C5C C6C C1C 119.8(7) . . ?
C5C C6C C18C 121.2(7) . . ?
C1D C2D C3D 117.1(9) . . ?
C10D C2D C1D 117.8(8) . . ?
C10D C2D C3D 124.3(8) . . ?
C2C C1C C6C 121.1(7) . . ?
C7C C1C C2C 124.2(7) . . ?
C7C C1C C6C 114.1(7) . . ?
C16 C30 H30A 109.2 . . ?
C16 C30 H30B 109.2 . . ?
C16 C30 C68 112.1(7) . . ?
H30A C30 H30B 107.9 . . ?
C68 C30 H30A 109.2 . . ?
C68 C30 H30B 109.2 . . ?
C25 C31 H31A 108.5 . . ?
C25 C31 H31B 108.5 . . ?
C25 C31 C50 115.0(7) . . ?
H31A C31 H31B 107.5 . . ?
C50 C31 H31A 108.5 . . ?
C50 C31 H31B 108.5 . . ?
C11C C3C C2C 126.9(7) . . ?
C11C C3C C4C 116.2(7) . . ?
C4C C3C C2C 116.8(7) . . ?
C14B C4B C5B 114.9(6) . . ?
C14B C4B C3B 123.7(7) . . ?
C5B C4B C3B 121.2(7) . . ?
O7A C10A C2A 122.3(7) . . ?
O7A C10A C9A 118.8(8) . . ?
C9A C10A C2A 118.6(8) . . ?
C135 O2D C16D 119.8(10) . . ?
C15B C5B C4B 117.8(7) . . ?
C6B C5B C4B 120.3(6) . . ?
C6B C5B C15B 121.7(7) . . ?
O4A C36 H36A 110.9 . . ?
O4A C36 H36B 110.9 . . ?
O4A C36 C122 104.5(6) . . ?
H36A C36 H36B 108.9 . . ?
C122 C36 H36A 110.9 . . ?
C122 C36 H36B 110.9 . . ?
O4C C12C C11C 114.5(8) . . ?
O4C C12C C13C 123.0(7) . . ?
C11C C12C C13C 122.2(8) . . ?
O2C C16C C17C 119.2(9) . . ?
C15C C16C O2C 119.5(9) . . ?
C15C C16C C17C 121.2(8) . . ?
C4A C14A Se2A 109.3(6) . . ?
C13A C14A Se2A 130.8(6) . . ?
C13A C14A C4A 119.7(7) . . ?
C14D C4D C5D 114.7(9) . . ?
C14D C4D C3D 123.2(8) . . ?
C3D C4D C5D 122.0(9) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C105 C41 H41A 109.5 . . ?
C105 C41 H41B 109.5 . . ?
C105 C41 H41C 109.5 . . ?
H42A C42 H42B 107.8 . . ?
C100 C42 H42A 109.0 . . ?
C100 C42 H42B 109.0 . . ?
C100 C42 C108 113.0(9) . . ?
C108 C42 H42A 109.0 . . ?
C108 C42 H42B 109.0 . . ?
C14C C13C C12C 117.3(7) . . ?
O3C C13C C12C 122.2(8) . . ?
O3C C13C C14C 120.5(8) . . ?
C152 O1A C17A 118.3(19) . . ?
C156 O1A C17A 136.1(16) . . ?
O3D C13D C14D 123.5(8) . . ?
O3D C13D C12D 118.8(7) . . ?
C14D C13D C12D 117.3(8) . . ?
C1A C7A Se1A 111.0(8) . . ?
C8A C7A Se1A 129.9(7) . . ?
C8A C7A C1A 118.8(9) . . ?
O4B C12B C11B 114.6(6) . . ?
O4B C12B C13B 122.8(6) . . ?
C13B C12B C11B 122.2(7) . . ?
C11B C3B C2B 125.3(6) . . ?
C11B C3B C4B 115.6(6) . . ?
C4B C3B C2B 119.0(6) . . ?
C17C C18C Se1C 131.9(7) . . ?
C6C C18C Se1C 109.1(6) . . ?
C6C C18C C17C 118.7(8) . . ?
C16C C15C Se2C 132.6(7) . . ?
C16C C15C C5C 117.7(8) . . ?
C5C C15C Se2C 109.5(7) . . ?
C31 C50 H50A 109.4 . . ?
C31 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C56 C50 C31 111.1(7) . . ?
C56 C50 H50A 109.4 . . ?
C56 C50 H50B 109.4 . . ?
C13 C51 H51A 110.0 . . ?
C13 C51 H51B 110.0 . . ?
C13 C51 C123 108.3(7) . . ?
H51A C51 H51B 108.4 . . ?
C123 C51 H51A 110.0 . . ?
C123 C51 H51B 110.0 . . ?
C7A C1A C2A 123.8(9) . . ?
C7A C1A C6A 114.5(8) . . ?
C6A C1A C2A 121.4(8) . . ?
C9A C8A O6A 121.3(10) . . ?
C7A C8A O6A 119.2(9) . . ?
C7A C8A C9A 119.3(9) . . ?
C5D C6D C18D 120.9(11) . . ?
C5D C6D C1D 121.0(9) . . ?
C1D C6D C18D 117.5(10) . . ?
C6D C18D Se1D 109.8(9) . . ?
C17D C18D Se1D 132.9(8) . . ?
C17D C18D C6D 117.0(11) . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C16B C15B Se2B 132.0(5) . . ?
C5B C15B Se2B 109.6(5) . . ?
C5B C15B C16B 118.3(7) . . ?
C6D C5D C4D 118.5(10) . . ?
C6D C5D C15D 122.8(9) . . ?
C15D C5D C4D 118.5(9) . . ?
O2D C16D C17D 116.5(10) . . ?
O2D C16D C15D 122.3(12) . . ?
C15D C16D C17D 121.0(11) . . ?
O5C C9C C10C 119.9(6) . . ?
O5C C9C C8C 117.9(6) . . ?
C10C C9C C8C 122.1(7) . . ?
C4C C5C C15C 117.9(8) . . ?
C6C C5C C4C 120.3(7) . . ?
C6C C5C C15C 121.6(8) . . ?
C5B C6B C1B 120.0(6) . . ?
C5B C6B C18B 120.7(7) . . ?
C18B C6B C1B 118.2(7) . . ?
O2B C63 H63A 110.2 . . ?
O2B C63 H63B 110.2 . . ?
O2B C63 C73 107.6(7) . . ?
H63A C63 H63B 108.5 . . ?
C73 C63 H63A 110.2 . . ?
C73 C63 H63B 110.2 . . ?
C6D C1D C2D 122.2(9) . . ?
C7D C1D C2D 123.0(11) . . ?
C7D C1D C6D 114.3(9) . . ?
C1A C6A C5A 121.0(8) . . ?
C18A C6A C1A 118.5(10) . . ?
C18A C6A C5A 120.1(10) . . ?
O5D C9D C10D 119.2(9) . . ?
O5D C9D C8D 120.2(9) . . ?
C8D C9D C10D 120.3(10) . . ?
C4D C14D Se2D 110.3(7) . . ?
C4D C14D C13D 120.4(8) . . ?
C13D C14D Se2D 129.1(7) . . ?
C30 C68 H68A 109.2 . . ?
C30 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C130 C68 C30 112.2(8) . . ?
C130 C68 H68A 109.2 . . ?
C130 C68 H68B 109.2 . . ?
O6C C8C C9C 117.7(6) . . ?
O6C C8C C7C 124.0(7) . . ?
C7C C8C C9C 118.0(6) . . ?
O2A C16A C17A 119.6(9) . . ?
C15A C16A O2A 118.3(11) . . ?
C15A C16A C17A 122.0(10) . . ?
H71A C71 H71B 107.9 . . ?
C101 C71 H71A 109.2 . . ?
C101 C71 H71B 109.2 . . ?
C101 C71 C114 111.9(9) . . ?
C114 C71 H71A 109.2 . . ?
C114 C71 H71B 109.2 . . ?
O7D C10D C2D 122.0(8) . . ?
O7D C10D C9D 118.5(9) . . ?
C2D C10D C9D 119.5(9) . . ?
C63 C73 H73A 109.4 . . ?
C63 C73 H73B 109.4 . . ?
C63 C73 C97 111.3(8) . . ?
H73A C73 H73B 108.0 . . ?
C97 C73 H73A 109.4 . . ?
C97 C73 H73B 109.4 . . ?
O4C C74 H74A 110.1 . . ?
O4C C74 H74B 110.1 . . ?
O4C C74 C132 108.2(7) . . ?
H74A C74 H74B 108.4 . . ?
C132 C74 H74A 110.1 . . ?
C132 C74 H74B 110.1 . . ?
H75A C75 H75B 107.9 . . ?
C78 C75 H75A 109.3 . . ?
C78 C75 H75B 109.3 . . ?
C78 C75 C86 111.8(7) . . ?
C86 C75 H75A 109.3 . . ?
C86 C75 H75B 109.3 . . ?
C6A C18A Se1A 108.7(8) . . ?
C6A C18A C17A 118.4(11) . . ?
C17A C18A Se1A 132.7(8) . . ?
C4A C5A C6A 118.8(8) . . ?
C15A C5A C4A 118.4(9) . . ?
C15A C5A C6A 122.5(8) . . ?
C75 C78 H78A 108.8 . . ?
C75 C78 H78B 108.8 . . ?
C75 C78 C99 113.9(7) . . ?
H78A C78 H78B 107.7 . . ?
C99 C78 H78A 108.8 . . ?
C99 C78 H78B 108.8 . . ?
C1D C7D Se1D 111.1(9) . . ?
C8D C7D Se1D 130.1(7) . . ?
C8D C7D C1D 118.4(10) . . ?
C4C C14C Se2C 110.7(7) . . ?
C13C C14C Se2C 128.6(6) . . ?
C13C C14C C4C 120.5(8) . . ?
O1A C17A C16A 115.7(11) . . ?
O1A C17A C18A 124.7(12) . . ?
C16A C17A C18A 119.4(9) . . ?
O3D C82 H82A 110.0 . . ?
O3D C82 H82B 110.0 . . ?
O3D C82 C106 108.5(8) . . ?
H82A C82 H82B 108.4 . . ?
C106 C82 H82A 110.0 . . ?
C106 C82 H82B 110.0 . . ?
O4D C12D C13D 123.7(7) . . ?
O4D C12D C11D 115.0(7) . . ?
C11D C12D C13D 121.2(8) . . ?
C16A C15A Se2A 132.7(9) . . ?
C16A C15A C5A 117.6(10) . . ?
C5A C15A Se2A 109.4(6) . . ?
C1C C7C Se1C 110.9(5) . . ?
C1C C7C C8C 118.7(7) . . ?
C8C C7C Se1C 130.1(6) . . ?
O4B C86 C75 107.9(6) . . ?
O4B C86 H86A 110.1 . . ?
O4B C86 H86B 110.1 . . ?
C75 C86 H86A 110.1 . . ?
C75 C86 H86B 110.1 . . ?
H86A C86 H86B 108.4 . . ?
C12D C11D Te1D 118.0(6) . . ?
C12D C11D C3D 121.7(8) . . ?
C3D C11D Te1D 120.1(6) . . ?
C17B C18B Se1B 132.4(6) . . ?
C17B C18B C6B 118.3(7) . . ?
C6B C18B Se1B 108.8(5) . . ?
H89A C89 H89B 108.5 . . ?
C104 C89 H89A 110.3 . . ?
C104 C89 H89B 110.3 . . ?
C104 C89 C124 107.3(10) . . ?
C124 C89 H89A 110.3 . . ?
C124 C89 H89B 110.3 . . ?
H90A C90 H90B 107.6 . . ?
C103 C90 H90A 108.7 . . ?
C103 C90 H90B 108.7 . . ?
C103 C90 C127 114.4(8) . . ?
C127 C90 H90A 108.7 . . ?
C127 C90 H90B 108.7 . . ?
O1D C17D C16D 118.5(12) . . ?
C18D C17D O1D 119.2(12) . . ?
C18D C17D C16D 122.0(10) . . ?
C5D C15D Se2D 107.6(7) . . ?
C16D C15D Se2D 136.2(9) . . ?
C16D C15D C5D 116.2(11) . . ?
O1B C93 H93A 110.4 . . ?
O1B C93 H93B 110.4 . . ?
O1B C93 C104 106.8(7) . . ?
H93A C93 H93B 108.6 . . ?
C104 C93 H93A 110.4 . . ?
C104 C93 H93B 110.4 . . ?
O6D C8D C9D 119.6(11) . . ?
C7D C8D O6D 119.5(10) . . ?
C7D C8D C9D 121.0(9) . . ?
O2A C95 H95A 109.9 . . ?
O2A C95 H95B 109.9 . . ?
O2A C95 C121 108.8(9) . . ?
H95A C95 H95B 108.3 . . ?
C121 C95 H95A 109.9 . . ?
C121 C95 H95B 109.9 . . ?
H96A C96 H96B 108.6 . . ?
C129 C96 H96A 110.3 . . ?
C129 C96 H96B 110.3 . . ?
O3C C96 H96A 110.3 . . ?
O3C C96 H96B 110.3 . . ?
O3C C96 C129 107.0(9) . . ?
C73 C97 H97A 109.2 . . ?
C73 C97 H97B 109.2 . . ?
H97A C97 H97B 107.9 . . ?
C117 C97 C73 112.2(10) . . ?
C117 C97 H97A 109.2 . . ?
C117 C97 H97B 109.2 . . ?
O3B C98 H98A 109.7 . . ?
O3B C98 H98B 109.7 . . ?
O3B C98 C107 109.8(8) . . ?
H98A C98 H98B 108.2 . . ?
C107 C98 H98A 109.7 . . ?
C107 C98 H98B 109.7 . . ?
C78 C99 H99A 109.5 . . ?
C78 C99 H99B 109.5 . . ?
C78 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C42 C100 H10A 109.5 . . ?
C42 C100 H10B 109.5 . . ?
C42 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O5D C101 C71 111.1(8) . . ?
O5D C101 H10D 109.4 . . ?
O5D C101 H10E 109.4 . . ?
C71 C101 H10D 109.4 . . ?
C71 C101 H10E 109.4 . . ?
H10D C101 H10E 108.0 . . ?
H10L C102 H10M 109.5 . . ?
H10L C102 H10N 109.5 . . ?
H10M C102 H10N 109.5 . . ?
C109 C102 H10L 109.5 . . ?
C109 C102 H10M 109.5 . . ?
C109 C102 H10N 109.5 . . ?
O3A C103 C90 105.3(8) . . ?
O3A C103 H10O 110.7 . . ?
O3A C103 H10P 110.7 . . ?
C90 C103 H10O 110.7 . . ?
C90 C103 H10P 110.7 . . ?
H10O C103 H10P 108.8 . . ?
C89 C104 C93 113.9(8) . . ?
C89 C104 H10Q 108.8 . . ?
C89 C104 H10R 108.8 . . ?
C93 C104 H10Q 108.8 . . ?
C93 C104 H10R 108.8 . . ?
H10Q C104 H10R 107.7 . . ?
C41 C105 H10F 106.9 . . ?
C41 C105 H10G 106.9 . . ?
H10F C105 H10G 106.7 . . ?
C132 C105 C41 121.8(11) . . ?
C132 C105 H10F 106.9 . . ?
C132 C105 H10G 106.9 . . ?
C82 C106 H10H 108.0 . . ?
C82 C106 H10I 108.0 . . ?
C82 C106 C113 117.3(10) . . ?
H10H C106 H10I 107.2 . . ?
C113 C106 H10H 108.0 . . ?
C113 C106 H10I 108.0 . . ?
C98 C107 H10S 108.4 . . ?
C98 C107 H10T 108.4 . . ?
H10S C107 H10T 107.5 . . ?
C137 C107 C98 115.5(10) . . ?
C137 C107 H10S 108.4 . . ?
C137 C107 H10T 108.4 . . ?
C42 C108 H10J 109.4 . . ?
C42 C108 H10K 109.4 . . ?
H10J C108 H10K 108.0 . . ?
C116 C108 C42 111.1(8) . . ?
C116 C108 H10J 109.4 . . ?
C116 C108 H10K 109.4 . . ?
C102 C109 H10U 108.0 . . ?
C102 C109 H10V 108.0 . . ?
C102 C109 C126 117.3(9) . . ?
H10U C109 H10V 107.2 . . ?
C126 C109 H10U 108.0 . . ?
C126 C109 H10V 108.0 . . ?
O1C C110 H11C 108.5 . . ?
O1C C110 H11D 108.5 . . ?
O1C C110 H11A 108.4 . . ?
O1C C110 H11B 108.4 . . ?
H11C C110 H11D 107.5 . . ?
H11A C110 H11B 107.5 . . ?
C140 C110 O1C 115.1(12) . . ?
C140 C110 H11C 108.5 . . ?
C140 C110 H11D 108.5 . . ?
C141 C110 O1C 115.5(11) . . ?
C141 C110 H11A 108.4 . . ?
C141 C110 H11B 108.4 . . ?
H11R C111 H11S 109.5 . . ?
H11R C111 H11T 109.5 . . ?
H11S C111 H11T 109.5 . . ?
C128 C111 H11R 109.5 . . ?
C128 C111 H11S 109.5 . . ?
C128 C111 H11T 109.5 . . ?
H11E C112 H11F 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C113 C112 H11E 109.5 . . ?
C113 C112 H11F 109.5 . . ?
C113 C112 H11G 109.5 . . ?
C106 C113 H11H 108.9 . . ?
C106 C113 H11I 108.9 . . ?
C112 C113 C106 113.4(11) . . ?
C112 C113 H11H 108.9 . . ?
C112 C113 H11I 108.9 . . ?
H11H C113 H11I 107.7 . . ?
C71 C114 H11J 109.1 . . ?
C71 C114 H11K 109.1 . . ?
C71 C114 C136 112.4(10) . . ?
H11J C114 H11K 107.9 . . ?
C136 C114 H11J 109.1 . . ?
C136 C114 H11K 109.1 . . ?
H11U C115 H11V 109.5 . . ?
H11U C115 H11W 109.5 . . ?
H11V C115 H11W 109.5 . . ?
C127 C115 H11U 109.3 . . ?
C127 C115 H11V 109.4 . . ?
C127 C115 H11W 109.7 . . ?
O4D C116 C108 109.8(7) . . ?
O4D C116 H11L 109.7 . . ?
O4D C116 H11M 109.7 . . ?
C108 C116 H11L 109.7 . . ?
C108 C116 H11M 109.7 . . ?
H11L C116 H11M 108.2 . . ?
C97 C117 H11X 109.5 . . ?
C97 C117 H11Y 109.5 . . ?
C97 C117 H 109.5 . . ?
H11X C117 H11Y 109.5 . . ?
H11X C117 H 109.5 . . ?
H11Y C117 H 109.5 . . ?
O6C C118 H11N 109.0 . . ?
O6C C118 H11O 109.0 . . ?
O6C C118 C146 113.0(11) . . ?
H11N C118 H11O 107.8 . . ?
C146 C118 H11N 109.0 . . ?
C146 C118 H11O 109.0 . . ?
H11P C119 H11Q 107.5 . . ?
C129 C119 H11P 108.4 . . ?
C129 C119 H11Q 108.4 . . ?
C129 C119 C145 115.4(15) . . ?
C145 C119 H11P 108.4 . . ?
C145 C119 H11Q 108.4 . . ?
O5A C120 H12G 109.3 . . ?
O5A C120 H12H 109.3 . . ?
O5A C120 C126 111.7(9) . . ?
H12G C120 H12H 107.9 . . ?
C126 C120 H12G 109.3 . . ?
C126 C120 H12H 109.3 . . ?
C95 C121 H12I 109.5 . . ?
C95 C121 H12J 109.5 . . ?
H12I C121 H12J 108.1 . . ?
C139 C121 C95 110.8(11) . . ?
C139 C121 H12I 109.5 . . ?
C139 C121 H12J 109.5 . . ?
C36 C122 H12K 108.1 . . ?
C36 C122 H12L 108.1 . . ?
H12K C122 H12L 107.3 . . ?
C128 C122 C36 116.9(9) . . ?
C128 C122 H12K 108.1 . . ?
C128 C122 H12L 108.1 . . ?
C51 C123 H12A 109.4 . . ?
C51 C123 H12B 109.4 . . ?
C51 C123 C133 111.4(9) . . ?
H12A C123 H12B 108.0 . . ?
C133 C123 H12A 109.4 . . ?
C133 C123 H12B 109.4 . . ?
C89 C124 H12M 109.5 . . ?
C89 C124 H12N 109.5 . . ?
C89 C124 H12O 109.5 . . ?
H12M C124 H12N 109.5 . . ?
H12M C124 H12O 109.5 . . ?
H12N C124 H12O 109.5 . . ?
H12C C125 H12D 107.2 . . ?
C135 C125 H12C 107.9 . . ?
C135 C125 H12D 107.9 . . ?
C143 C125 H12C 107.9 . . ?
C143 C125 H12D 107.9 . . ?
C143 C125 C135 117.7(15) . . ?
C109 C126 H12P 109.4 . . ?
C109 C126 H12Q 109.4 . . ?
C120 C126 C109 111.2(9) . . ?
C120 C126 H12P 109.4 . . ?
C120 C126 H12Q 109.4 . . ?
H12P C126 H12Q 108.0 . . ?
C90 C127 H12R 109.0 . . ?
C90 C127 H12S 109.0 . . ?
C115 C127 C90 112.8(9) . . ?
C115 C127 H12R 109.0 . . ?
C115 C127 H12S 109.0 . . ?
H12R C127 H12S 107.8 . . ?
C111 C128 H12T 108.2 . . ?
C111 C128 H12U 108.2 . . ?
C122 C128 C111 116.2(11) . . ?
C122 C128 H12T 108.2 . . ?
C122 C128 H12U 108.2 . . ?
H12T C128 H12U 107.4 . . ?
C96 C129 H12E 109.9 . . ?
C96 C129 H12F 109.9 . . ?
C119 C129 C96 108.9(12) . . ?
C119 C129 H12E 109.9 . . ?
C119 C129 H12F 109.9 . . ?
H12E C129 H12F 108.3 . . ?
C68 C130 H13T 109.4 . . ?
C68 C130 H13U 109.7 . . ?
C68 C130 H13V 109.3 . . ?
H13T C130 H13U 109.5 . . ?
H13T C130 H13V 109.5 . . ?
H13U C130 H13V 109.4 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C134 C131 H13C 109.5 . . ?
C134 C131 H13D 109.5 . . ?
C134 C131 H13E 109.5 . . ?
C74 C132 H13F 106.0 . . ?
C74 C132 H13G 106.0 . . ?
C105 C132 C74 125.5(10) . . ?
C105 C132 H13F 106.0 . . ?
C105 C132 H13G 106.0 . . ?
H13F C132 H13G 106.3 . . ?
C123 C133 H13H 109.5 . . ?
C123 C133 H13I 109.5 . . ?
C123 C133 H13J 109.5 . . ?
H13H C133 H13I 109.5 . . ?
H13H C133 H13J 109.5 . . ?
H13I C133 H13J 109.5 . . ?
C131 C134 H13M 112.3 . . ?
C131 C134 H13N 112.3 . . ?
C131 C134 H13K 102.4 . . ?
C131 C134 H13L 102.4 . . ?
C131 C134 C140 97.6(12) . . ?
C131 C134 C141 138.6(13) . . ?
H13M C134 H13N 109.8 . . ?
H13K C134 H13L 104.9 . . ?
C140 C134 H13M 112.3 . . ?
C140 C134 H13N 112.3 . . ?
C141 C134 H13K 102.4 . . ?
C141 C134 H13L 102.4 . . ?
O2D C135 C125 112.9(14) . . ?
O2D C135 H13O 109.0 . . ?
O2D C135 H13P 109.0 . . ?
C125 C135 H13O 109.0 . . ?
C125 C135 H13P 109.0 . . ?
H13O C135 H13P 107.8 . . ?
C114 C136 H13Q 109.5 . . ?
C114 C136 H13R 109.5 . . ?
C114 C136 H13S 109.5 . . ?
H13Q C136 H13R 109.5 . . ?
H13Q C136 H13S 109.5 . . ?
H13R C136 H13S 109.5 . . ?
C107 C137 H13W 109.4 . . ?
C107 C137 H13X 109.4 . . ?
C107 C137 C144 111.0(12) . . ?
H13W C137 H13X 108.0 . . ?
C144 C137 H13W 109.4 . . ?
C144 C137 H13X 109.4 . . ?
H13Y C138 HA 109.5 . . ?
H13Y C138 HB 109.5 . . ?
HA C138 HB 109.5 . . ?
C139 C138 H13Y 109.5 . . ?
C139 C138 HA 109.5 . . ?
C139 C138 HB 109.5 . . ?
C121 C139 C138 110.1(14) . . ?
C121 C139 H13Z 109.6 . . ?
C121 C139 HC 109.6 . . ?
C138 C139 H13Z 109.6 . . ?
C138 C139 HC 109.6 . . ?
H13Z C139 HC 108.2 . . ?
C110 C140 C134 110.1(14) . . ?
C110 C140 H14A 109.6 . . ?
C110 C140 H14B 109.6 . . ?
C134 C140 H14A 109.6 . . ?
C134 C140 H14B 109.6 . . ?
H14A C140 H14B 108.1 . . ?
C110 C141 C134 115.8(18) . . ?
C110 C141 H14C 108.3 . . ?
C110 C141 H14D 108.3 . . ?
C134 C141 H14C 108.3 . . ?
C134 C141 H14D 108.3 . . ?
H14C C141 H14D 107.4 . . ?
H14E C142 H14F 109.5 . . ?
H14E C142 H14G 109.5 . . ?
H14F C142 H14G 109.5 . . ?
C143 C142 H14E 109.4 . . ?
C143 C142 H14F 109.6 . . ?
C143 C142 H14G 109.5 . . ?
C125 C143 H14H 109.0 . . ?
C125 C143 H14I 109.0 . . ?
C142 C143 C125 112.8(17) . . ?
C142 C143 H14H 109.0 . . ?
C142 C143 H14I 109.0 . . ?
H14H C143 H14I 107.8 . . ?
C137 C144 H14Y 109.5 . . ?
C137 C144 HD 109.5 . . ?
C137 C144 HE 109.5 . . ?
H14Y C144 HD 109.5 . . ?
H14Y C144 HE 109.5 . . ?
HD C144 HE 109.5 . . ?
C119 C145 H14J 109.1 . . ?
C119 C145 H14K 110.3 . . ?
C119 C145 H14L 109.1 . . ?
H14J C145 H14K 109.5 . . ?
H14J C145 H14L 109.4 . . ?
H14K C145 H14L 109.4 . . ?
C118 C146 H14M 107.7 . . ?
C118 C146 H14N 107.7 . . ?
C118 C146 H14O 110.5 . . ?
C118 C146 H14P 110.5 . . ?
C118 C146 C147 118.6(17) . . ?
C118 C146 C150 106.4(17) . . ?
H14M C146 H14N 107.1 . . ?
H14O C146 H14P 108.6 . . ?
C147 C146 H14M 107.7 . . ?
C147 C146 H14N 107.7 . . ?
C150 C146 H14O 110.5 . . ?
C150 C146 H14P 110.5 . . ?
C146 C147 H14Q 109.2 . . ?
C146 C147 H14R 109.2 . . ?
C146 C147 C148 112(2) . . ?
H14Q C147 H14R 107.9 . . ?
C148 C147 H14Q 109.2 . . ?
C148 C147 H14R 109.2 . . ?
C147 C148 H14S 109.5 . . ?
C147 C148 H14T 109.5 . . ?
C147 C148 H14U 109.5 . . ?
H14S C148 H14T 109.5 . . ?
H14S C148 H14U 109.5 . . ?
H14T C148 H14U 109.5 . . ?
H14V C149 H14W 109.5 . . ?
H14V C149 H14X 109.5 . . ?
H14W C149 H14X 109.5 . . ?
C150 C149 H14V 109.5 . . ?
C150 C149 H14W 109.5 . . ?
C150 C149 H14X 109.5 . . ?
C146 C150 C149 113(2) . . ?
C146 C150 H15A 109.0 . . ?
C146 C150 H15B 109.0 . . ?
C149 C150 H15A 109.0 . . ?
C149 C150 H15B 109.0 . . ?
H15A C150 H15B 107.8 . . ?
H15G C151 H15H 106.5 . . ?
C152 C151 H15G 106.4 . . ?
C152 C151 H15H 106.4 . . ?
C154 C151 H15G 106.4 . . ?
C154 C151 H15H 106.4 . . ?
C154 C151 C152 124(3) . . ?
O1A C152 C151 105(2) . . ?
O1A C152 H15I 110.8 . . ?
O1A C152 H15J 110.8 . . ?
C151 C152 H15I 110.8 . . ?
C151 C152 H15J 110.8 . . ?
H15I C152 H15J 108.9 . . ?
H15K C153 H15L 109.5 . . ?
H15K C153 H15M 109.5 . . ?
H15L C153 H15M 109.5 . . ?
C154 C153 H15K 109.5 . . ?
C154 C153 H15L 109.5 . . ?
C154 C153 H15M 109.5 . . ?
C151 C154 C153 111(3) . . ?
C151 C154 H15N 109.5 . . ?
C151 C154 H15O 109.5 . . ?
C153 C154 H15N 109.5 . . ?
C153 C154 H15O 109.5 . . ?
H15N C154 H15O 108.1 . . ?
H15P C155 H15Q 105.9 . . ?
C157 C155 H15P 105.0 . . ?
C157 C155 H15Q 105.0 . . ?
C162 C155 H15P 105.0 . . ?
C162 C155 H15Q 105.0 . . ?
C162 C155 C157 129(3) . . ?
O1A C156 H15R 108.8 . . ?
O1A C156 H15S 108.8 . . ?
O1A C156 C157 114(2) . . ?
H15R C156 H15S 107.7 . . ?
C157 C156 H15R 108.8 . . ?
C157 C156 H15S 108.8 . . ?
C155 C157 H15T 109.3 . . ?
C155 C157 H15U 109.3 . . ?
C156 C157 C155 112(2) . . ?
C156 C157 H15T 109.3 . . ?
C156 C157 H15U 109.3 . . ?
H15T C157 H15U 108.0 . . ?
O6D C158 H15C 110.5 . . ?
O6D C158 H15D 110.5 . . ?
O6D C158 C159 106.1(11) . . ?
H15C C158 H15D 108.7 . . ?
C159 C158 H15C 110.5 . . ?
C159 C158 H15D 110.5 . . ?
C158 C159 H15E 110.7 . . ?
C158 C159 H15F 110.7 . . ?
H15E C159 H15F 108.8 . . ?
C160 C159 C158 105.1(13) . . ?
C160 C159 H15E 110.7 . . ?
C160 C159 H15F 110.7 . . ?
C159 C160 H16A 111.5 . . ?
C159 C160 H16B 103.9 . . ?
C159 C160 C161 115.6(15) . . ?
H16A C160 H16B 109.4 . . ?
C161 C160 H16A 108.0 . . ?
C161 C160 H16B 108.1 . . ?
C160 C161 H16C 109.5 . . ?
C160 C161 H16D 109.5 . . ?
C160 C161 H16E 109.5 . . ?
H16C C161 H16D 109.5 . . ?
H16C C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
C155 C162 H16W 109.5 . . ?
C155 C162 H16X 109.5 . . ?
C155 C162 H16Y 109.5 . . ?
H16W C162 H16X 109.5 . . ?
H16W C162 H16Y 109.5 . . ?
H16X C162 H16Y 109.5 . . ?
O2C C163 H16F 108.5 . . ?
O2C C163 H16G 108.5 . . ?
H16F C163 H16G 107.5 . . ?
C164 C163 O2C 115(2) . . ?
C164 C163 H16F 108.5 . . ?
C164 C163 H16G 108.5 . . ?
C163 C164 H16H 108.2 . . ?
C163 C164 H16I 108.2 . . ?
C163 C164 C165 117(2) . . ?
H16H C164 H16I 107.3 . . ?
C165 C164 H16H 108.2 . . ?
C165 C164 H16I 108.2 . . ?
C164 C165 H16J 108.5 . . ?
C164 C165 H16K 108.5 . . ?
C164 C165 C166 115.0(18) . . ?
H16J C165 H16K 107.5 . . ?
C166 C165 H16J 108.5 . . ?
C166 C165 H16K 108.5 . . ?
C165 C166 H16L 109.5 . . ?
C165 C166 H16M 109.5 . . ?
C165 C166 H16N 109.5 . . ?
H16L C166 H16M 109.5 . . ?
H16L C166 H16N 109.5 . . ?
H16M C166 H16N 109.5 . . ?
O2C C167 H16O 111.3 . . ?
O2C C167 H16P 111.3 . . ?
H16O C167 H16P 109.2 . . ?
C168 C167 O2C 103(2) . . ?
C168 C167 H16O 111.3 . . ?
C168 C167 H16P 111.3 . . ?
C167 C168 H16Q 104.8 . . ?
C167 C168 H16R 104.8 . . ?
C167 C168 C184 130(3) . . ?
H16Q C168 H16R 105.8 . . ?
C184 C168 H16Q 104.8 . . ?
C184 C168 H16R 104.8 . . ?
H16S C169 H16T 107.4 . . ?
C170 C169 H16S 108.4 . . ?
C170 C169 H16T 108.4 . . ?
C170 C169 C171 115.6(17) . . ?
C171 C169 H16S 108.4 . . ?
C171 C169 H16T 108.4 . . ?
O1D C170 C169 105.9(14) . . ?
O1D C170 H17A 110.5 . . ?
O1D C170 H17B 110.5 . . ?
C169 C170 H17A 110.5 . . ?
C169 C170 H17B 110.5 . . ?
H17A C170 H17B 108.7 . . ?
C169 C171 H17C 109.9 . . ?
C169 C171 H17D 109.9 . . ?
C169 C171 C172 108.8(15) . . ?
H17C C171 H17D 108.3 . . ?
C172 C171 H17C 109.9 . . ?
C172 C171 H17D 109.9 . . ?
C171 C172 H17E 109.5 . . ?
C171 C172 H17F 109.5 . . ?
C171 C172 H17G 109.5 . . ?
H17E C172 H17F 109.5 . . ?
H17E C172 H17G 109.5 . . ?
H17F C172 H17G 109.5 . . ?
C13C O3C C96 113.8(6) . . ?
H17H C173 H17I 107.4 . . ?
C174 C173 H17H 108.4 . . ?
C174 C173 H17I 108.4 . . ?
C175 C173 H17H 108.4 . . ?
C175 C173 H17I 108.4 . . ?
C175 C173 C174 116(2) . . ?
C173 C174 H17J 108.7 . . ?
C173 C174 H17K 108.7 . . ?
H17J C174 H17K 107.6 . . ?
C176 C174 C173 114(3) . . ?
C176 C174 H17J 108.7 . . ?
C176 C174 H17K 108.7 . . ?
C173 C175 H17L 119.7 . . ?
C173 C175 H17M 102.8 . . ?
C173 C175 H17N 105.5 . . ?
H17L C175 H17M 109.5 . . ?
H17L C175 H17N 109.4 . . ?
H17M C175 H17N 109.5 . . ?
O1D C176 C174 121(3) . . ?
O1D C176 H17O 107.0 . . ?
O1D C176 H17P 107.0 . . ?
C174 C176 H17O 107.0 . . ?
C174 C176 H17P 107.0 . . ?
H17O C176 H17P 106.7 . . ?
O6A C177 H17Q 111.0 . . ?
O6A C177 H17R 111.0 . . ?
O6A C177 H17S 109.5 . . ?
O6A C177 H17T 109.5 . . ?
O6A C177 C178 103.8(12) . . ?
O6A C177 C182 110.7(14) . . ?
H17Q C177 H17R 109.0 . . ?
H17S C177 H17T 108.1 . . ?
C178 C177 H17Q 111.0 . . ?
C178 C177 H17R 111.0 . . ?
C182 C177 H17S 109.5 . . ?
C182 C177 H17T 109.5 . . ?
C177 C178 H17U 109.4 . . ?
C177 C178 H17V 109.4 . . ?
C177 C178 C179 111.3(17) . . ?
H17U C178 H17V 108.0 . . ?
C179 C178 H17U 109.4 . . ?
C179 C178 H17V 109.4 . . ?
C178 C179 H17W 109.4 . . ?
C178 C179 H17X 109.4 . . ?
H17W C179 H17X 108.0 . . ?
C180 C179 C178 111.0(18) . . ?
C180 C179 H17W 109.4 . . ?
C180 C179 H17X 109.4 . . ?
C179 C180 H18F 109.5 . . ?
C179 C180 H18G 109.5 . . ?
C179 C180 H18H 109.5 . . ?
H18F C180 H18G 109.5 . . ?
H18F C180 H18H 109.5 . . ?
H18G C180 H18H 109.5 . . ?
H18I C181 H18J 108.3 . . ?
C182 C181 H18I 109.9 . . ?
C182 C181 H18J 109.9 . . ?
C182 C181 C183 109(2) . . ?
C183 C181 H18I 109.9 . . ?
C183 C181 H18J 109.9 . . ?
C177 C182 H18K 109.9 . . ?
C177 C182 H18L 109.9 . . ?
C181 C182 C177 108.7(19) . . ?
C181 C182 H18K 109.9 . . ?
C181 C182 H18L 109.9 . . ?
H18K C182 H18L 108.3 . . ?
C181 C183 H18M 112.4 . . ?
C181 C183 H18N 107.2 . . ?
C181 C183 H18O 108.7 . . ?
H18M C183 H18N 109.5 . . ?
H18M C183 H18O 109.5 . . ?
H18N C183 H18O 109.4 . . ?
C168 C184 H18A 111.2 . . ?
C168 C184 H18B 111.2 . . ?
C168 C184 C185 102.8(18) . . ?
H18A C184 H18B 109.1 . . ?
C185 C184 H18A 111.2 . . ?
C185 C184 H18B 111.2 . . ?
C184 C185 H18C 109.5 . . ?
C184 C185 H18D 109.5 . . ?
C184 C185 H18E 109.5 . . ?
H18C C185 H18D 109.5 . . ?
H18C C185 H18E 109.5 . . ?
H18D C185 H18E 109.5 . . ?
C4D C3D C2D 118.8(8) . . ?
C4D C3D C11D 115.8(8) . . ?
C11D C3D C2D 125.4(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
Te1B Te1A 3.1334(6) . ?
Te1B O2AB 1.908(5) . ?
Te1B O7B 2.074(5) . ?
Te1B O1AB 2.065(5) . ?
Te1B C11B 2.083(7) . ?
Te1A O2AB 2.094(5) . ?
Te1A O1AB 1.911(5) . ?
Te1A O7A 2.053(5) . ?
Te1A C11A 2.086(7) . ?
Te1C Te1D 3.1308(7) . ?
Te1C O2CD 2.091(5) . ?
Te1C O1CD 1.918(5) . ?
Te1C O7C 2.067(5) . ?
Te1C C11C 2.078(8) . ?
Te1D O2CD 1.911(5) . ?
Te1D O1CD 2.061(5) . ?
Te1D O7D 2.080(5) . ?
Te1D C11D 2.079(8) . ?
Se1B C7B 1.925(7) . ?
Se1B C18B 1.919(8) . ?
Se2B C14B 1.918(7) . ?
Se2B C15B 1.906(8) . ?
Se2A C14A 1.926(8) . ?
Se2A C15A 1.896(11) . ?
Se1C C18C 1.910(9) . ?
Se1C C7C 1.924(7) . ?
Se2C C15C 1.901(10) . ?
Se2C C14C 1.908(9) . ?
Se2D C14D 1.914(9) . ?
Se2D C15D 1.909(11) . ?
Se1A C7A 1.904(10) . ?
Se1A C18A 1.908(12) . ?
Se1D C18D 1.878(13) . ?
Se1D C7D 1.921(12) . ?
O7C C10C 1.362(8) . ?
O3B C13B 1.376(9) . ?
O3B C98 1.430(10) . ?
O7D C10D 1.375(11) . ?
O7B C10B 1.362(8) . ?
O4B C12B 1.371(9) . ?
O4B C86 1.452(8) . ?
O7A C10A 1.340(10) . ?
O4A C12A 1.373(8) . ?
O4A C36 1.449(8) . ?
O6B C8B 1.373(8) . ?
O6B C25 1.458(9) . ?
C2B C10B 1.398(9) . ?
C2B C1B 1.407(9) . ?
C2B C3B 1.459(10) . ?
O1C C17C 1.372(11) . ?
O1C C110 1.440(11) . ?
O5D C9D 1.366(12) . ?
O5D C101 1.425(13) . ?
O4C C12C 1.355(10) . ?
O4C C74 1.450(9) . ?
O1B C17B 1.388(9) . ?
O1B C93 1.461(9) . ?
O4D C12D 1.372(9) . ?
O4D C116 1.444(9) . ?
O5B C9B 1.385(8) . ?
O5B C16 1.448(8) . ?
O5C C13 1.431(9) . ?
O5C C9C 1.369(8) . ?
O3A C13A 1.351(9) . ?
O3A C103 1.424(10) . ?
O2B C16B 1.375(8) . ?
O2B C63 1.434(9) . ?
C10B C9B 1.394(10) . ?
O3D C13D 1.386(10) . ?
O3D C82 1.441(10) . ?
C1B C7B 1.397(10) . ?
C1B C6B 1.419(10) . ?
O2C C16C 1.388(10) . ?
O2C C163 1.50(3) . ?
O2C C167 1.51(3) . ?
O2A C16A 1.393(12) . ?
O2A C95 1.447(12) . ?
O6C C8C 1.351(9) . ?
O6C C118 1.393(11) . ?
C11A C3A 1.403(10) . ?
C11A C12A 1.395(10) . ?
O5A C9A 1.411(11) . ?
O5A C120 1.458(11) . ?
C10C C2C 1.393(10) . ?
C10C C9C 1.406(10) . ?
C9B C8B 1.410(10) . ?
C11B C12B 1.403(10) . ?
C11B C3B 1.394(10) . ?
O6A C8A 1.395(12) . ?
O6A C177 1.454(14) . ?
C7B C8B 1.377(10) . ?
C11C C3C 1.395(11) . ?
C11C C12C 1.401(10) . ?
C3A C2A 1.463(11) . ?
C3A C4A 1.408(10) . ?
C12A C13A 1.402(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C51 1.499(11) . ?
C2A C10A 1.416(11) . ?
C2A C1A 1.406(11) . ?
C2C C1C 1.413(10) . ?
C2C C3C 1.463(10) . ?
C16 H16U 0.9900 . ?
C16 H16V 0.9900 . ?
C16 C30 1.500(10) . ?
C13B C14B 1.402(10) . ?
C13B C12B 1.397(10) . ?
C17B C16B 1.391(11) . ?
C17B C18B 1.393(10) . ?
C16B C15B 1.402(10) . ?
C14B C4B 1.393(10) . ?
C4A C14A 1.408(11) . ?
C4A C5A 1.411(11) . ?
C4C C3C 1.413(11) . ?
C4C C5C 1.395(11) . ?
C4C C14C 1.407(11) . ?
C13A C14A 1.397(11) . ?
C17C C16C 1.415(13) . ?
C17C C18C 1.407(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C31 1.518(10) . ?
O1D C17D 1.407(13) . ?
O1D C170 1.493(15) . ?
O1D C176 1.445(19) . ?
O6D C8D 1.392(11) . ?
O6D C158 1.499(14) . ?
C9A C10A 1.397(12) . ?
C9A C8A 1.386(14) . ?
C6C C1C 1.421(10) . ?
C6C C18C 1.380(11) . ?
C6C C5C 1.377(11) . ?
C2D C1D 1.413(12) . ?
C2D C10D 1.381(13) . ?
C2D C3D 1.472(12) . ?
C1C C7C 1.383(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C68 1.538(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C50 1.523(11) . ?
C4B C5B 1.408(10) . ?
C4B C3B 1.409(10) . ?
O2D C16D 1.384(14) . ?
O2D C135 1.365(17) . ?
C5B C15B 1.382(10) . ?
C5B C6B 1.373(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C122 1.555(13) . ?
C12C C13C 1.403(12) . ?
C16C C15C 1.387(13) . ?
C4D C5D 1.432(12) . ?
C4D C14D 1.380(12) . ?
C4D C3D 1.396(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C105 1.465(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C100 1.515(15) . ?
C42 C108 1.520(12) . ?
C13C C14C 1.391(12) . ?
C13C O3C 1.366(9) . ?
O1A C17A 1.356(12) . ?
O1A C152 1.24(2) . ?
O1A C156 1.203(19) . ?
C13D C14D 1.402(12) . ?
C13D C12D 1.409(12) . ?
C7A C1A 1.383(12) . ?
C7A C8A 1.373(14) . ?
C15C C5C 1.399(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C56 1.521(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C123 1.523(13) . ?
C1A C6A 1.395(13) . ?
C6D C18D 1.405(13) . ?
C6D C5D 1.386(14) . ?
C6D C1D 1.399(14) . ?
C18D C17D 1.381(17) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C5D C15D 1.402(14) . ?
C16D C17D 1.415(17) . ?
C16D C15D 1.397(13) . ?
C9C C8C 1.411(10) . ?
C6B C18B 1.394(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C73 1.502(11) . ?
C1D C7D 1.379(13) . ?
C6A C18A 1.385(12) . ?
C6A C5A 1.413(13) . ?
C9D C10D 1.404(12) . ?
C9D C8D 1.403(15) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C130 1.514(13) . ?
C8C C7C 1.408(10) . ?
C16A C17A 1.421(16) . ?
C16A C15A 1.377(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C101 1.498(13) . ?
C71 C114 1.503(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C97 1.515(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C132 1.472(13) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C78 1.501(11) . ?
C75 C86 1.502(11) . ?
C18A C17A 1.423(16) . ?
C5A C15A 1.381(12) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C99 1.524(12) . ?
C7D C8D 1.354(16) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C106 1.460(13) . ?
C12D C11D 1.382(11) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C11D C3D 1.412(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C104 1.498(13) . ?
C89 C124 1.591(16) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C103 1.505(13) . ?
C90 C127 1.522(13) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C104 1.510(12) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C121 1.531(14) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C129 1.540(15) . ?
C96 O3C 1.426(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C117 1.501(13) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C107 1.478(14) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 H10L 0.9800 . ?
C102 H10M 0.9800 . ?
C102 H10N 0.9800 . ?
C102 C109 1.516(14) . ?
C103 H10O 0.9900 . ?
C103 H10P 0.9900 . ?
C104 H10Q 0.9900 . ?
C104 H10R 0.9900 . ?
C105 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 C132 1.382(15) . ?
C106 H10H 0.9900 . ?
C106 H10I 0.9900 . ?
C106 C113 1.509(15) . ?
C107 H10S 0.9900 . ?
C107 H10T 0.9900 . ?
C107 C137 1.428(16) . ?
C108 H10J 0.9900 . ?
C108 H10K 0.9900 . ?
C108 C116 1.481(12) . ?
C109 H10U 0.9900 . ?
C109 H10V 0.9900 . ?
C109 C126 1.557(14) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C140 1.36(2) . ?
C110 C141 1.35(2) . ?
C111 H11R 0.9800 . ?
C111 H11S 0.9800 . ?
C111 H11T 0.9800 . ?
C111 C128 1.498(14) . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 C113 1.476(17) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C114 C136 1.505(16) . ?
C115 H11U 0.9798 . ?
C115 H11V 0.9798 . ?
C115 H11W 0.9798 . ?
C115 C127 1.512(14) . ?
C116 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C117 H11X 0.9800 . ?
C117 H11Y 0.9800 . ?
C117 H 0.9800 . ?
C118 H11N 0.9900 . ?
C118 H11O 0.9900 . ?
C118 C146 1.467(17) . ?
C119 H11P 0.9900 . ?
C119 H11Q 0.9900 . ?
C119 C129 1.37(2) . ?
C119 C145 1.608(15) . ?
C120 H12G 0.9900 . ?
C120 H12H 0.9900 . ?
C120 C126 1.475(13) . ?
C121 H12I 0.9900 . ?
C121 H12J 0.9900 . ?
C121 C139 1.505(18) . ?
C122 H12K 0.9900 . ?
C122 H12L 0.9900 . ?
C122 C128 1.426(15) . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C123 C133 1.534(14) . ?
C124 H12M 0.9800 . ?
C124 H12N 0.9800 . ?
C124 H12O 0.9800 . ?
C125 H12C 0.9900 . ?
C125 H12D 0.9900 . ?
C125 C135 1.53(2) . ?
C125 C143 1.48(2) . ?
C126 H12P 0.9900 . ?
C126 H12Q 0.9900 . ?
C127 H12R 0.9900 . ?
C127 H12S 0.9900 . ?
C128 H12T 0.9900 . ?
C128 H12U 0.9900 . ?
C129 H12E 0.9900 . ?
C129 H12F 0.9900 . ?
C130 H13T 0.9802 . ?
C130 H13U 0.9796 . ?
C130 H13V 0.9805 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 C134 1.453(16) . ?
C132 H13F 0.9900 . ?
C132 H13G 0.9900 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C134 H13M 0.9900 . ?
C134 H13N 0.9900 . ?
C134 H13K 0.9900 . ?
C134 H13L 0.9900 . ?
C134 C140 1.62(2) . ?
C134 C141 1.53(2) . ?
C135 H13O 0.9900 . ?
C135 H13P 0.9900 . ?
C136 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C136 H13S 0.9800 . ?
C137 H13W 0.9900 . ?
C137 H13X 0.9900 . ?
C137 C144 1.514(19) . ?
C138 H13Y 0.9800 . ?
C138 HA 0.9800 . ?
C138 HB 0.9800 . ?
C138 C139 1.530(18) . ?
C139 H13Z 0.9900 . ?
C139 HC 0.9900 . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 H14E 0.9805 . ?
C142 H14F 0.9798 . ?
C142 H14G 0.9800 . ?
C142 C143 1.46(2) . ?
C143 H14H 0.9900 . ?
C143 H14I 0.9900 . ?
C144 H14Y 0.9800 . ?
C144 HD 0.9800 . ?
C144 HE 0.9800 . ?
C145 H14J 0.9798 . ?
C145 H14K 0.9802 . ?
C145 H14L 0.9804 . ?
C146 H14M 0.9900 . ?
C146 H14N 0.9900 . ?
C146 H14O 0.9900 . ?
C146 H14P 0.9900 . ?
C146 C147 1.503(19) . ?
C146 C150 1.473(19) . ?
C147 H14Q 0.9900 . ?
C147 H14R 0.9900 . ?
C147 C148 1.504(19) . ?
C148 H14S 0.9800 . ?
C148 H14T 0.9800 . ?
C148 H14U 0.9800 . ?
C149 H14V 0.9800 . ?
C149 H14W 0.9800 . ?
C149 H14X 0.9800 . ?
C149 C150 1.49(2) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 H15G 0.9900 . ?
C151 H15H 0.9900 . ?
C151 C152 1.518(19) . ?
C151 C154 1.420(19) . ?
C152 H15I 0.9900 . ?
C152 H15J 0.9900 . ?
C153 H15K 0.9800 . ?
C153 H15L 0.9800 . ?
C153 H15M 0.9800 . ?
C153 C154 1.501(19) . ?
C154 H15N 0.9900 . ?
C154 H15O 0.9900 . ?
C155 H15P 0.9900 . ?
C155 H15Q 0.9900 . ?
C155 C157 1.478(19) . ?
C155 C162 1.40(3) . ?
C156 H15R 0.9900 . ?
C156 H15S 0.9900 . ?
C156 C157 1.464(18) . ?
C157 H15T 0.9900 . ?
C157 H15U 0.9900 . ?
C158 H15C 0.9900 . ?
C158 H15D 0.9900 . ?
C158 C159 1.531(17) . ?
C159 H15E 0.9900 . ?
C159 H15F 0.9900 . ?
C159 C160 1.399(19) . ?
C160 H16A 0.9904 . ?
C160 H16B 0.9895 . ?
C160 C161 1.53(2) . ?
C161 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C162 H16W 0.9800 . ?
C162 H16X 0.9800 . ?
C162 H16Y 0.9800 . ?
C163 H16F 0.9900 . ?
C163 H16G 0.9900 . ?
C163 C164 1.478(18) . ?
C164 H16H 0.9900 . ?
C164 H16I 0.9900 . ?
C164 C165 1.481(18) . ?
C165 H16J 0.9900 . ?
C165 H16K 0.9900 . ?
C165 C166 1.544(17) . ?
C166 H16L 0.9800 . ?
C166 H16M 0.9800 . ?
C166 H16N 0.9800 . ?
C167 H16O 0.9900 . ?
C167 H16P 0.9900 . ?
C167 C168 1.487(18) . ?
C168 H16Q 0.9900 . ?
C168 H16R 0.9900 . ?
C168 C184 1.495(18) . ?
C169 H16S 0.9900 . ?
C169 H16T 0.9900 . ?
C169 C170 1.503(17) . ?
C169 C171 1.516(17) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C171 H17C 0.9900 . ?
C171 H17D 0.9900 . ?
C171 C172 1.524(16) . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
C173 H17H 0.9900 . ?
C173 H17I 0.9900 . ?
C173 C174 1.529(19) . ?
C173 C175 1.506(19) . ?
C174 H17J 0.9900 . ?
C174 H17K 0.9900 . ?
C174 C176 1.479(19) . ?
C175 H17L 0.9801 . ?
C175 H17M 0.9802 . ?
C175 H17N 0.9797 . ?
C176 H17O 0.9900 . ?
C176 H17P 0.9900 . ?
C177 H17Q 0.9900 . ?
C177 H17R 0.9900 . ?
C177 H17S 0.9900 . ?
C177 H17T 0.9900 . ?
C177 C178 1.474(16) . ?
C177 C182 1.535(17) . ?
C178 H17U 0.9900 . ?
C178 H17V 0.9900 . ?
C178 C179 1.541(18) . ?
C179 H17W 0.9900 . ?
C179 H17X 0.9900 . ?
C179 C180 1.509(17) . ?
C180 H18F 0.9800 . ?
C180 H18G 0.9800 . ?
C180 H18H 0.9800 . ?
C181 H18I 0.9900 . ?
C181 H18J 0.9900 . ?
C181 C182 1.432(18) . ?
C181 C183 1.466(18) . ?
C182 H18K 0.9900 . ?
C182 H18L 0.9900 . ?
C183 H18M 0.9793 . ?
C183 H18N 0.9800 . ?
C183 H18O 0.9810 . ?
C184 H18A 0.9900 . ?
C184 H18B 0.9900 . ?
C184 C185 1.600(18) . ?
C185 H18C 0.9800 . ?
C185 H18D 0.9800 . ?
C185 H18E 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 C10B C2B -37.7(8) . . . . ?
Te1B O7B C10B C9B 148.3(5) . . . . ?
Te1B C11B C12B O4B -13.0(8) . . . . ?
Te1B C11B C12B C13B 174.6(5) . . . . ?
Te1B C11B C3B C2B 12.6(10) . . . . ?
Te1B C11B C3B C4B -170.3(5) . . . . ?
Te1A O7A C10A C2A -31.7(9) . . . . ?
Te1A O7A C10A C9A 153.9(5) . . . . ?
Te1A C11A C3A C2A 18.5(10) . . . . ?
Te1A C11A C3A C4A -167.1(5) . . . . ?
Te1A C11A C12A O4A -16.1(8) . . . . ?
Te1A C11A C12A C13A 171.7(5) . . . . ?
Te1C O7C C10C C2C -32.0(8) . . . . ?
Te1C O7C C10C C9C 152.6(5) . . . . ?
Te1C C11C C3C C2C 14.1(10) . . . . ?
Te1C C11C C3C C4C -169.7(5) . . . . ?
Te1C C11C C12C O4C -15.1(8) . . . . ?
Te1C C11C C12C C13C 171.5(5) . . . . ?
Te1D O7D C10D C2D -34.3(10) . . . . ?
Te1D O7D C10D C9D 148.3(6) . . . . ?
Te1D C11D C3D C2D 15.2(10) . . . . ?
Te1D C11D C3D C4D -167.1(5) . . . . ?
Se1B C7B C8B O6B 1.3(11) . . . . ?
Se1B C7B C8B C9B -172.3(5) . . . . ?
Se2B C14B C4B C5B 1.5(8) . . . . ?
Se2B C14B C4B C3B -172.4(5) . . . . ?
Se2C C15C C5C C4C 1.2(8) . . . . ?
Se2C C15C C5C C6C 175.1(6) . . . . ?
Se1A C7A C1A C2A 175.3(6) . . . . ?
Se1A C7A C1A C6A 2.7(9) . . . . ?
Se1A C7A C8A O6A 0.3(14) . . . . ?
Se1A C7A C8A C9A -174.1(6) . . . . ?
Se1A C18A C17A O1A -3.3(17) . . . . ?
Se1A C18A C17A C16A 171.4(8) . . . . ?
Se1D C18D C17D O1D -3.4(15) . . . . ?
Se1D C18D C17D C16D 171.2(7) . . . . ?
Se1D C7D C8D O6D 8.3(15) . . . . ?
Se1D C7D C8D C9D -171.4(7) . . . . ?
O7C C10C C2C C1C -171.8(6) . . . . ?
O7C C10C C2C C3C -0.5(10) . . . . ?
O7C C10C C9C O5C -5.7(9) . . . . ?
O7C C10C C9C C8C 173.6(6) . . . . ?
O3B C13B C14B Se2B 2.2(11) . . . . ?
O3B C13B C14B C4B -170.4(6) . . . . ?
O3B C13B C12B O4B -0.5(10) . . . . ?
O3B C13B C12B C11B 171.3(6) . . . . ?
O3B C98 C107 C137 61.0(13) . . . . ?
O7B C10B C9B O5B -0.7(10) . . . . ?
O7B C10B C9B C8B 170.5(6) . . . . ?
O4A C12A C13A O3A 2.0(10) . . . . ?
O4A C12A C13A C14A -175.0(6) . . . . ?
O4A C36 C122 C128 -67.5(11) . . . . ?
O6B C25 C31 C50 68.0(9) . . . . ?
C2B C10B C9B O5B -174.8(6) . . . . ?
C2B C10B C9B C8B -3.5(10) . . . . ?
C2B C1B C7B Se1B 175.2(5) . . . . ?
C2B C1B C7B C8B 2.1(11) . . . . ?
C2B C1B C6B C5B -3.5(10) . . . . ?
C2B C1B C6B C18B -171.5(6) . . . . ?
O1C C17C C16C O2C -2.9(12) . . . . ?
O1C C17C C16C C15C 177.1(8) . . . . ?
O1C C17C C18C Se1C -2.7(12) . . . . ?
O1C C17C C18C C6C -177.4(7) . . . . ?
O1C C110 C140 C134 -66.9(17) . . . . ?
O1C C110 C141 C134 61(2) . . . . ?
O5D C9D C10D O7D 2.5(12) . . . . ?
O5D C9D C10D C2D -174.9(8) . . . . ?
O5D C9D C8D O6D -7.3(13) . . . . ?
O5D C9D C8D C7D 172.4(9) . . . . ?
O4C C12C C13C C14C -172.3(7) . . . . ?
O4C C12C C13C O3C 5.6(11) . . . . ?
O4C C74 C132 C105 41.1(17) . . . . ?
O1B C17B C16B O2B 3.5(10) . . . . ?
O1B C17B C16B C15B -179.8(6) . . . . ?
O1B C17B C18B Se1B -9.6(11) . . . . ?
O1B C17B C18B C6B 180.0(6) . . . . ?
O1B C93 C104 C89 -67.6(10) . . . . ?
O4D C12D C11D Te1D -12.9(8) . . . . ?
O4D C12D C11D C3D 172.5(6) . . . . ?
O5B C9B C8B O6B -0.1(10) . . . . ?
O5B C9B C8B C7B 173.3(6) . . . . ?
O5B C16 C30 C68 -67.5(8) . . . . ?
O5C C13 C51 C123 168.5(7) . . . . ?
O5C C9C C8C O6C 3.6(10) . . . . ?
O5C C9C C8C C7C 178.2(6) . . . . ?
O3A C13A C14A Se2A 2.5(12) . . . . ?
O3A C13A C14A C4A -170.9(7) . . . . ?
O2B C16B C15B Se2B 1.3(11) . . . . ?
O2B C16B C15B C5B 176.0(6) . . . . ?
O2B C63 C73 C97 63.6(10) . . . . ?
C10B C2B C1B C7B -3.9(10) . . . . ?
C10B C2B C1B C6B 167.9(6) . . . . ?
C10B C2B C3B C11B 12.9(11) . . . . ?
C10B C2B C3B C4B -164.1(7) . . . . ?
C10B C9B C8B O6B -171.8(6) . . . . ?
C10B C9B C8B C7B 1.6(11) . . . . ?
O3D C13D C14D Se2D 5.8(11) . . . . ?
O3D C13D C14D C4D -169.0(7) . . . . ?
O3D C13D C12D O4D -4.6(11) . . . . ?
O3D C13D C12D C11D 170.3(7) . . . . ?
O3D C82 C106 C113 53.7(14) . . . . ?
C1B C2B C10B O7B -169.4(6) . . . . ?
C1B C2B C10B C9B 4.5(10) . . . . ?
C1B C2B C3B C11B -177.7(6) . . . . ?
C1B C2B C3B C4B 5.3(10) . . . . ?
C1B C7B C8B O6B 172.9(6) . . . . ?
C1B C7B C8B C9B -0.8(11) . . . . ?
C1B C6B C18B Se1B -4.2(8) . . . . ?
C1B C6B C18B C17B 168.3(7) . . . . ?
O2C C16C C15C Se2C 4.6(13) . . . . ?
O2C C16C C15C C5C 178.0(7) . . . . ?
O2C C163 C164 C165 50(3) . . . . ?
O2C C167 C168 C184 -70(4) . . . . ?
O2A C16A C17A O1A -6.5(14) . . . . ?
O2A C16A C17A C18A 178.4(9) . . . . ?
O2A C16A C15A Se2A 10.4(14) . . . . ?
O2A C16A C15A C5A -176.3(8) . . . . ?
O2A C95 C121 C139 69.9(14) . . . . ?
O6C C8C C7C Se1C 3.6(11) . . . . ?
O6C C8C C7C C1C 176.6(7) . . . . ?
O6C C118 C146 C147 -16(2) . . . . ?
O6C C118 C146 C150 -95.2(19) . . . . ?
C11A C3A C2A C10A 6.9(11) . . . . ?
C11A C3A C2A C1A 179.0(7) . . . . ?
C11A C3A C4A C14A -6.2(10) . . . . ?
C11A C3A C4A C5A -179.8(6) . . . . ?
C11A C12A C13A O3A 173.6(6) . . . . ?
C11A C12A C13A C14A -3.4(10) . . . . ?
O5A C9A C10A O7A -7.9(11) . . . . ?
O5A C9A C10A C2A 177.4(7) . . . . ?
O5A C9A C8A O6A 7.7(13) . . . . ?
O5A C9A C8A C7A -177.9(8) . . . . ?
O5A C120 C126 C109 173.0(8) . . . . ?
C10C C2C C1C C6C 168.8(6) . . . . ?
C10C C2C C1C C7C -2.3(10) . . . . ?
C10C C2C C3C C11C 9.6(11) . . . . ?
C10C C2C C3C C4C -166.6(7) . . . . ?
C10C C9C C8C O6C -175.7(6) . . . . ?
C10C C9C C8C C7C -1.1(10) . . . . ?
C9B O5B C16 C30 -172.7(6) . . . . ?
O6A C177 C178 C179 -168.6(18) . . . . ?
O6A C177 C182 C181 59(2) . . . . ?
C7B C1B C6B C5B 169.0(7) . . . . ?
C7B C1B C6B C18B 1.0(10) . . . . ?
C11C C12C C13C C14C 0.5(11) . . . . ?
C11C C12C C13C O3C 178.5(7) . . . . ?
C8B O6B C25 C31 137.4(6) . . . . ?
C3A C11A C12A O4A 168.2(6) . . . . ?
C3A C11A C12A C13A -4.0(11) . . . . ?
C3A C2A C10A O7A -0.8(11) . . . . ?
C3A C2A C10A C9A 173.7(7) . . . . ?
C3A C2A C1A C7A -173.7(7) . . . . ?
C3A C2A C1A C6A -1.6(11) . . . . ?
C3A C4A C14A Se2A -175.6(6) . . . . ?
C3A C4A C14A C13A -0.9(11) . . . . ?
C3A C4A C5A C6A 1.8(11) . . . . ?
C3A C4A C5A C15A 175.5(7) . . . . ?
C12A O4A C36 C122 171.4(7) . . . . ?
C12A C11A C3A C2A -165.9(7) . . . . ?
C12A C11A C3A C4A 8.5(10) . . . . ?
C12A C13A C14A Se2A 179.1(5) . . . . ?
C12A C13A C14A C4A 5.7(10) . . . . ?
C13 O5C C9C C10C 82.3(8) . . . . ?
C13 O5C C9C C8C -97.0(8) . . . . ?
C13 C51 C123 C133 179.9(8) . . . . ?
C2A C3A C4A C14A 168.6(7) . . . . ?
C2A C3A C4A C5A -5.0(10) . . . . ?
C2A C1A C6A C18A -173.9(8) . . . . ?
C2A C1A C6A C5A -1.7(12) . . . . ?
C2C C10C C9C O5C 178.8(6) . . . . ?
C2C C10C C9C C8C -1.9(10) . . . . ?
C2C C1C C7C Se1C 173.6(5) . . . . ?
C2C C1C C7C C8C -0.7(11) . . . . ?
C16 O5B C9B C10B -64.3(9) . . . . ?
C16 O5B C9B C8B 124.0(7) . . . . ?
C16 C30 C68 C130 174.0(8) . . . . ?
C13B O3B C98 C107 173.6(7) . . . . ?
C13B C14B C4B C5B 175.4(6) . . . . ?
C13B C14B C4B C3B 1.5(11) . . . . ?
C17B O1B C93 C104 178.9(6) . . . . ?
C17B C16B C15B Se2B -175.5(6) . . . . ?
C17B C16B C15B C5B -0.8(11) . . . . ?
C16B O2B C63 C73 -166.7(7) . . . . ?
C16B C17B C18B Se1B 170.0(6) . . . . ?
C16B C17B C18B C6B -0.4(10) . . . . ?
C14B C13B C12B O4B -174.0(6) . . . . ?
C14B C13B C12B C11B -2.3(10) . . . . ?
C14B C4B C5B C15B -2.3(10) . . . . ?
C14B C4B C5B C6B -177.1(7) . . . . ?
C14B C4B C3B C2B 170.7(7) . . . . ?
C14B C4B C3B C11B -6.6(10) . . . . ?
C4A C3A C2A C10A -167.3(7) . . . . ?
C4A C3A C2A C1A 4.8(10) . . . . ?
C4A C5A C15A Se2A -0.4(9) . . . . ?
C4A C5A C15A C16A -175.2(8) . . . . ?
C13A O3A C103 C90 -173.4(7) . . . . ?
C17C O1C C110 C140 149.6(13) . . . . ?
C17C O1C C110 C141 84.5(17) . . . . ?
C17C C16C C15C Se2C -175.4(6) . . . . ?
C17C C16C C15C C5C -1.9(12) . . . . ?
C25 O6B C8B C9B -64.0(9) . . . . ?
C25 O6B C8B C7B 122.6(7) . . . . ?
C25 C31 C50 C56 176.5(7) . . . . ?
O6D C158 C159 C160 69.6(15) . . . . ?
C9A O5A C120 C126 64.5(11) . . . . ?
C6C C1C C7C Se1C 2.0(8) . . . . ?
C6C C1C C7C C8C -172.3(6) . . . . ?
C2D C1D C7D Se1D 176.0(6) . . . . ?
C2D C1D C7D C8D 2.2(14) . . . . ?
C1C C2C C3C C11C -179.3(7) . . . . ?
C1C C2C C3C C4C 4.5(9) . . . . ?
C1C C6C C18C Se1C -1.7(8) . . . . ?
C1C C6C C18C C17C 174.2(7) . . . . ?
C1C C6C C5C C4C 1.5(10) . . . . ?
C1C C6C C5C C15C -172.2(7) . . . . ?
C3C C11C C12C O4C 169.0(6) . . . . ?
C3C C11C C12C C13C -4.4(11) . . . . ?
C3C C2C C1C C6C -2.9(10) . . . . ?
C3C C2C C1C C7C -174.0(7) . . . . ?
C3C C4C C5C C6C 0.3(11) . . . . ?
C3C C4C C5C C15C 174.2(7) . . . . ?
C3C C4C C14C Se2C -174.8(6) . . . . ?
C3C C4C C14C C13C 0.8(11) . . . . ?
C4B C5B C15B Se2B 1.9(8) . . . . ?
C4B C5B C15B C16B -173.9(7) . . . . ?
C4B C5B C6B C1B 6.2(10) . . . . ?
C4B C5B C6B C18B 173.9(7) . . . . ?
C10A C2A C1A C7A -1.0(11) . . . . ?
C10A C2A C1A C6A 171.1(7) . . . . ?
C10A C9A C8A O6A -173.3(8) . . . . ?
C10A C9A C8A C7A 1.0(13) . . . . ?
O2D C16D C17D O1D -0.3(13) . . . . ?
O2D C16D C17D C18D -174.9(8) . . . . ?
O2D C16D C15D Se2D 0.1(15) . . . . ?
O2D C16D C15D C5D 176.8(8) . . . . ?
C5B C4B C3B C2B -2.8(10) . . . . ?
C5B C4B C3B C11B 179.9(6) . . . . ?
C5B C6B C18B Se1B -172.1(5) . . . . ?
C5B C6B C18B C17B 0.4(10) . . . . ?
C36 O4A C12A C11A 128.5(7) . . . . ?
C36 O4A C12A C13A -59.3(9) . . . . ?
C36 C122 C128 C111 177.7(9) . . . . ?
C12C O4C C74 C132 143.5(9) . . . . ?
C12C C11C C3C C2C -170.1(7) . . . . ?
C12C C11C C3C C4C 6.2(10) . . . . ?
C12C C13C C14C Se2C 176.0(5) . . . . ?
C12C C13C C14C C4C 1.2(11) . . . . ?
C12C C13C O3C C96 -91.1(10) . . . . ?
C16C O2C C163 C164 168.5(18) . . . . ?
C16C O2C C167 C168 169.5(17) . . . . ?
C16C C17C C18C Se1C 170.7(6) . . . . ?
C16C C17C C18C C6C -4.0(11) . . . . ?
C16C C15C C5C C4C -173.6(7) . . . . ?
C16C C15C C5C C6C 0.2(11) . . . . ?
C14A Se2A C15A C16A 173.3(9) . . . . ?
C14A Se2A C15A C5A -0.4(6) . . . . ?
C14A C4A C5A C6A -172.3(7) . . . . ?
C14A C4A C5A C15A 1.4(10) . . . . ?
C4D C5D C15D Se2D 1.1(9) . . . . ?
C4D C5D C15D C16D -176.5(7) . . . . ?
C41 C105 C132 C74 -177.3(11) . . . . ?
C42 C108 C116 O4D -178.7(6) . . . . ?
O1A C156 C157 C155 -165(3) . . . . ?
C13D O3D C82 C106 155.7(9) . . . . ?
C13D C12D C11D Te1D 171.8(5) . . . . ?
C13D C12D C11D C3D -2.7(11) . . . . ?
C7A C1A C6A C18A -1.1(12) . . . . ?
C7A C1A C6A C5A 171.2(7) . . . . ?
C12B O4B C86 C75 -159.4(6) . . . . ?
C12B C11B C3B C2B -169.9(6) . . . . ?
C12B C11B C3B C4B 7.2(10) . . . . ?
C12B C13B C14B Se2B 175.6(5) . . . . ?
C12B C13B C14B C4B 3.0(10) . . . . ?
C3B C2B C10B O7B 0.1(10) . . . . ?
C3B C2B C10B C9B 174.0(6) . . . . ?
C3B C2B C1B C7B -174.1(7) . . . . ?
C3B C2B C1B C6B -2.3(10) . . . . ?
C3B C11B C12B O4B 169.3(6) . . . . ?
C3B C11B C12B C13B -3.1(10) . . . . ?
C3B C4B C5B C15B 171.7(7) . . . . ?
C3B C4B C5B C6B -3.1(10) . . . . ?
C18C C17C C16C O2C -176.1(7) . . . . ?
C18C C17C C16C C15C 3.9(12) . . . . ?
C18C C6C C1C C2C -172.1(7) . . . . ?
C18C C6C C1C C7C -0.2(10) . . . . ?
C18C C6C C5C C4C 173.3(7) . . . . ?
C18C C6C C5C C15C -0.4(11) . . . . ?
C1A C2A C10A O7A -173.0(6) . . . . ?
C1A C2A C10A C9A 1.5(10) . . . . ?
C1A C7A C8A O6A 174.0(8) . . . . ?
C1A C7A C8A C9A -0.5(13) . . . . ?
C1A C6A C18A Se1A -1.1(11) . . . . ?
C1A C6A C18A C17A 174.2(8) . . . . ?
C1A C6A C5A C4A 1.6(12) . . . . ?
C1A C6A C5A C15A -171.8(8) . . . . ?
C8A O6A C177 C178 -88.4(16) . . . . ?
C8A O6A C177 C182 -165.9(13) . . . . ?
C8A C9A C10A O7A 173.1(7) . . . . ?
C8A C9A C10A C2A -1.6(12) . . . . ?
C8A C7A C1A C2A 0.5(13) . . . . ?
C8A C7A C1A C6A -172.2(8) . . . . ?
C6D C18D C17D O1D -176.8(8) . . . . ?
C6D C18D C17D C16D -2.2(14) . . . . ?
C6D C5D C15D Se2D 175.6(7) . . . . ?
C6D C5D C15D C16D -2.1(13) . . . . ?
C6D C1D C7D Se1D 4.1(10) . . . . ?
C6D C1D C7D C8D -169.8(9) . . . . ?
C18D C6D C5D C4D 175.4(7) . . . . ?
C18D C6D C5D C15D 1.0(13) . . . . ?
C18D C6D C1D C2D -173.8(8) . . . . ?
C18D C6D C1D C7D -1.8(12) . . . . ?
C15B C5B C6B C1B -168.3(7) . . . . ?
C15B C5B C6B C18B -0.7(11) . . . . ?
C5D C4D C14D Se2D 1.5(9) . . . . ?
C5D C4D C14D C13D 177.2(7) . . . . ?
C5D C4D C3D C2D -4.7(11) . . . . ?
C5D C4D C3D C11D 177.5(7) . . . . ?
C5D C6D C18D Se1D -173.7(7) . . . . ?
C5D C6D C18D C17D 1.2(13) . . . . ?
C5D C6D C1D C2D -1.6(13) . . . . ?
C5D C6D C1D C7D 170.4(8) . . . . ?
C16D O2D C135 C125 173.8(11) . . . . ?
C9C O5C C13 C51 -177.0(6) . . . . ?
C9C C10C C2C C1C 3.5(10) . . . . ?
C9C C10C C2C C3C 174.8(6) . . . . ?
C9C C8C C7C Se1C -170.7(5) . . . . ?
C9C C8C C7C C1C 2.3(10) . . . . ?
C5C C4C C3C C11C -179.9(7) . . . . ?
C5C C4C C3C C2C -3.3(10) . . . . ?
C5C C4C C14C Se2C 1.0(8) . . . . ?
C5C C4C C14C C13C 176.6(7) . . . . ?
C5C C6C C1C C2C -0.2(10) . . . . ?
C5C C6C C1C C7C 171.7(7) . . . . ?
C5C C6C C18C Se1C -173.5(6) . . . . ?
C5C C6C C18C C17C 2.3(11) . . . . ?
C6B C1B C7B Se1B 2.8(8) . . . . ?
C6B C1B C7B C8B -170.3(6) . . . . ?
C6B C5B C15B Se2B 176.6(6) . . . . ?
C6B C5B C15B C16B 0.8(11) . . . . ?
C63 O2B C16B C17B -82.8(8) . . . . ?
C63 O2B C16B C15B 100.5(8) . . . . ?
C63 C73 C97 C117 174.9(9) . . . . ?
C1D C2D C10D O7D -173.8(7) . . . . ?
C1D C2D C10D C9D 3.6(12) . . . . ?
C1D C2D C3D C4D 6.2(11) . . . . ?
C1D C2D C3D C11D -176.1(7) . . . . ?
C1D C6D C18D Se1D -1.4(10) . . . . ?
C1D C6D C18D C17D 173.5(8) . . . . ?
C1D C6D C5D C4D 3.4(12) . . . . ?
C1D C6D C5D C15D -171.0(8) . . . . ?
C1D C7D C8D O6D -179.2(8) . . . . ?
C1D C7D C8D C9D 1.1(14) . . . . ?
C6A C18A C17A O1A -177.2(9) . . . . ?
C6A C18A C17A C16A -2.5(14) . . . . ?
C6A C5A C15A Se2A 173.0(6) . . . . ?
C6A C5A C15A C16A -1.8(12) . . . . ?
C9D O5D C101 C71 -94.1(9) . . . . ?
C14D C4D C5D C6D -176.5(7) . . . . ?
C14D C4D C5D C15D -1.8(11) . . . . ?
C14D C4D C3D C2D 171.3(7) . . . . ?
C14D C4D C3D C11D -6.5(11) . . . . ?
C14D C13D C12D O4D -178.0(7) . . . . ?
C14D C13D C12D C11D -3.2(11) . . . . ?
C8C O6C C118 C146 156.1(11) . . . . ?
C16A O2A C95 C121 -171.7(10) . . . . ?
C10D C2D C1D C6D 166.8(8) . . . . ?
C10D C2D C1D C7D -4.5(13) . . . . ?
C10D C2D C3D C4D -163.1(8) . . . . ?
C10D C2D C3D C11D 14.5(12) . . . . ?
C10D C9D C8D O6D 178.4(8) . . . . ?
C10D C9D C8D C7D -1.9(14) . . . . ?
C74 O4C C12C C11C 133.8(7) . . . . ?
C74 O4C C12C C13C -52.9(10) . . . . ?
C18A C6A C5A C4A 173.7(8) . . . . ?
C18A C6A C5A C15A 0.3(13) . . . . ?
C5A C4A C14A Se2A -1.6(8) . . . . ?
C5A C4A C14A C13A 173.0(7) . . . . ?
C5A C6A C18A Se1A -173.4(6) . . . . ?
C5A C6A C18A C17A 1.8(14) . . . . ?
C78 C75 C86 O4B 174.8(7) . . . . ?
C7D Se1D C18D C6D 2.9(6) . . . . ?
C7D Se1D C18D C17D -170.9(10) . . . . ?
C14C C4C C3C C11C -4.5(10) . . . . ?
C14C C4C C3C C2C 172.1(7) . . . . ?
C14C C4C C5C C6C -175.5(7) . . . . ?
C14C C4C C5C C15C -1.5(10) . . . . ?
C14C C13C O3C C96 86.8(10) . . . . ?
C17A O1A C152 C151 -73(3) . . . . ?
C17A O1A C156 C157 36(5) . . . . ?
C17A C16A C15A Se2A -172.2(7) . . . . ?
C17A C16A C15A C5A 1.0(14) . . . . ?
C82 O3D C13D C14D -64.2(10) . . . . ?
C82 O3D C13D C12D 122.9(8) . . . . ?
C82 C106 C113 C112 68.6(15) . . . . ?
C12D O4D C116 C108 -149.6(7) . . . . ?
C12D C13D C14D Se2D 178.8(6) . . . . ?
C12D C13D C14D C4D 4.0(11) . . . . ?
C12D C11D C3D C2D -170.3(7) . . . . ?
C12D C11D C3D C4D 7.4(10) . . . . ?
C15A C16A C17A O1A 176.2(9) . . . . ?
C15A C16A C17A C18A 1.1(15) . . . . ?
C86 O4B C12B C11B 129.3(7) . . . . ?
C86 O4B C12B C13B -58.3(9) . . . . ?
C86 C75 C78 C99 -179.3(7) . . . . ?
C18B C17B C16B O2B -176.1(6) . . . . ?
C18B C17B C16B C15B 0.6(11) . . . . ?
C17D O1D C170 C169 91.2(18) . . . . ?
C17D O1D C176 C174 75(4) . . . . ?
C17D C16D C15D Se2D -175.7(8) . . . . ?
C17D C16D C15D C5D 1.1(13) . . . . ?
C15D C16D C17D O1D 175.7(8) . . . . ?
C15D C16D C17D C18D 1.1(15) . . . . ?
C93 O1B C17B C16B -81.5(8) . . . . ?
C93 O1B C17B C18B 98.1(8) . . . . ?
C8D O6D C158 C159 174.9(10) . . . . ?
C8D C9D C10D O7D 176.9(8) . . . . ?
C8D C9D C10D C2D -0.5(13) . . . . ?
C95 O2A C16A C17A 79.8(12) . . . . ?
C95 O2A C16A C15A -102.8(11) . . . . ?
C95 C121 C139 C138 176.4(12) . . . . ?
C98 O3B C13B C14B -67.3(9) . . . . ?
C98 O3B C13B C12B 119.5(8) . . . . ?
C98 C107 C137 C144 170.4(12) . . . . ?
C100 C42 C108 C116 -174.8(8) . . . . ?
C101 O5D C9D C10D -72.0(10) . . . . ?
C101 O5D C9D C8D 113.6(10) . . . . ?
C101 C71 C114 C136 175.8(11) . . . . ?
C102 C109 C126 C120 -69.8(13) . . . . ?
C103 O3A C13A C12A 168.7(7) . . . . ?
C103 O3A C13A C14A -14.6(12) . . . . ?
C103 C90 C127 C115 170.9(9) . . . . ?
C110 O1C C17C C16C 66.5(10) . . . . ?
C110 O1C C17C C18C -120.2(8) . . . . ?
C114 C71 C101 O5D -179.4(8) . . . . ?
C116 O4D C12D C13D -51.2(10) . . . . ?
C116 O4D C12D C11D 133.7(7) . . . . ?
C118 O6C C8C C9C -129.2(10) . . . . ?
C118 O6C C8C C7C 56.6(12) . . . . ?
C118 C146 C147 C148 156(2) . . . . ?
C118 C146 C150 C149 -167(2) . . . . ?
C120 O5A C9A C10A 69.1(10) . . . . ?
C120 O5A C9A C8A -111.9(9) . . . . ?
C124 C89 C104 C93 170.0(9) . . . . ?
C127 C90 C103 O3A -62.7(11) . . . . ?
C129 C96 O3C C13C -179.4(9) . . . . ?
C131 C134 C140 C110 169.7(13) . . . . ?
C131 C134 C141 C110 85(2) . . . . ?
C135 O2D C16D C17D -146.1(12) . . . . ?
C135 O2D C16D C15D 37.9(15) . . . . ?
C135 C125 C143 C142 -171.5(17) . . . . ?
C143 C125 C135 O2D -52(2) . . . . ?
C145 C119 C129 C96 -169.5(13) . . . . ?
C152 O1A C17A C16A 150.9(17) . . . . ?
C152 O1A C17A C18A -34(2) . . . . ?
C152 C151 C154 C153 -61(4) . . . . ?
C154 C151 C152 O1A -83(4) . . . . ?
C156 O1A C17A C16A 106(3) . . . . ?
C156 O1A C17A C18A -79(3) . . . . ?
C158 O6D C8D C9D 83.4(12) . . . . ?
C158 O6D C8D C7D -96.4(11) . . . . ?
C158 C159 C160 C161 70.1(18) . . . . ?
C162 C155 C157 C156 -47(5) . . . . ?
C163 O2C C16C C17C 75.0(15) . . . . ?
C163 O2C C16C C15C -104.9(14) . . . . ?
C163 C164 C165 C166 -175(2) . . . . ?
C167 O2C C16C C17C 101.2(16) . . . . ?
C167 O2C C16C C15C -78.7(16) . . . . ?
C167 C168 C184 C185 168(3) . . . . ?
C170 O1D C17D C18D -123.1(13) . . . . ?
C170 O1D C17D C16D 62.1(14) . . . . ?
C170 C169 C171 C172 -176(2) . . . . ?
C171 C169 C170 O1D -176.1(19) . . . . ?
O3C C13C C14C Se2C -2.1(11) . . . . ?
O3C C13C C14C C4C -176.8(6) . . . . ?
O3C C96 C129 C119 71.9(15) . . . . ?
C173 C174 C176 O1D 68(5) . . . . ?
C175 C173 C174 C176 167(4) . . . . ?
C176 O1D C17D C18D -89(2) . . . . ?
C176 O1D C17D C16D 96(2) . . . . ?
C177 O6A C8A C9A -59.7(13) . . . . ?
C177 O6A C8A C7A 125.9(10) . . . . ?
C177 C178 C179 C180 -178(2) . . . . ?
C183 C181 C182 C177 65(3) . . . . ?
C3D C2D C1D C6D -3.3(12) . . . . ?
C3D C2D C1D C7D -174.6(8) . . . . ?
C3D C2D C10D O7D -4.5(12) . . . . ?
C3D C2D C10D C9D 172.8(8) . . . . ?
C3D C4D C5D C6D -0.2(12) . . . . ?
C3D C4D C5D C15D 174.5(8) . . . . ?
C3D C4D C14D Se2D -174.8(6) . . . . ?
C3D C4D C14D C13D 0.9(12) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307346
