# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_wst
_database_code_depnum_ccdc_archive 'CCDC 2035863'
loop_
_audit_author_name
_audit_author_address
Wang
;Lanzhou University
China
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            2SeTe-Ox
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H108 O16 Se4 Te2'
_chemical_formula_sum            'C84 H108 O16 Se4 Te2'
_chemical_formula_weight         1944.74
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   18.8279(10)
_cell_length_b                   27.9082(16)
_cell_length_c                   32.268(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.815(3)
_cell_angle_gamma                90
_cell_volume                     16230(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9193
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.640
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19309
_reflns_number_total             28467
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         3.054
_refine_diff_density_min         -2.820
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.011
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2SeTe-ox-Cl
_database_code_depnum_ccdc_archive 'CCDC 2064765'
loop_
_audit_author_name
_audit_author_address
'Shitao Wang' 'Lanzhou University'
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            2SeTe-ox-Cl
_chemical_name_systematic        2SeTe-ox-Cl
_chemical_formula_moiety         'C42 H54 Cl2 O7 Se2 Te'
_chemical_formula_sum            'C42 H54 Cl2 O7 Se2 Te'
_chemical_formula_weight         1027.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.902(3)
_cell_length_b                   14.643(4)
_cell_length_c                   16.120(5)
_cell_angle_alpha                106.116(9)
_cell_angle_beta                 104.058(11)
_cell_angle_gamma                96.560(9)
_cell_volume                     2136.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8149
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1533 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.6804.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18444
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.717
_diffrn_reflns_theta_min         2.162
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7011
_reflns_number_total             9758
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.895
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9758
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1526P)²+1.4719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C33
 1.48 with sigma of 0.001
 C34-C32
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O4, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C34(H34A,H34B,
 H34C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te -0.02238(5) 0.15042(3) 0.52534(3) 0.03880(18) Uani 1 1 d . . . . .
Se1 Se 0.21115(8) 0.55884(5) 0.44076(5) 0.0414(2) Uani 1 1 d . . . . .
Se2 Se 0.65770(9) 0.49212(6) 0.78279(5) 0.0514(2) Uani 1 1 d . . . . .
Cl8 Cl -0.0811(3) 0.25475(15) 0.65507(14) 0.0597(5) Uani 1 1 d . . . . .
Cl1 Cl 0.0614(2) 0.04404(13) 0.40478(13) 0.0507(5) Uani 1 1 d . . . . .
O0AA O -0.1698(5) 0.2299(3) 0.3829(3) 0.0433(12) Uani 1 1 d . . . . .
O7 O -0.1058(6) 0.3841(4) 0.3284(3) 0.0478(13) Uani 1 1 d . . . . .
O3 O 0.5403(6) 0.7164(4) 0.5731(5) 0.0627(17) Uani 1 1 d . . . . .
O4 O 0.7238(7) 0.6779(5) 0.7057(5) 0.0690(16) Uani 1 1 d . U . . .
O5 O 0.5862(6) 0.2989(4) 0.8436(3) 0.0550(15) Uani 1 1 d . . . . .
O6 O 0.3479(7) 0.1524(4) 0.7561(4) 0.0592(16) Uani 1 1 d . . . . .
O007 O 0.1587(6) 0.1538(3) 0.6050(3) 0.0479(13) Uani 1 1 d . . . . .
C1 C 0.0514(8) 0.2712(5) 0.4927(4) 0.0416(16) Uani 1 1 d . . . . .
C2 C -0.0383(7) 0.2918(5) 0.4220(4) 0.0376(14) Uani 1 1 d . . . . .
C3 C -0.0023(8) 0.3737(5) 0.3978(4) 0.0385(15) Uani 1 1 d . . . . .
C4 C 0.1252(8) 0.4371(4) 0.4478(4) 0.0365(14) Uani 1 1 d . . . . .
C5 C 0.2135(7) 0.4156(4) 0.5191(4) 0.0364(14) Uani 1 1 d . . . . .
C6 C 0.1801(8) 0.3318(5) 0.5443(4) 0.0386(15) Uani 1 1 d . . . . .
C7 C 0.2789(8) 0.3173(5) 0.6201(4) 0.0381(15) Uani 1 1 d . . . . .
C8 C 0.2626(8) 0.2350(5) 0.6504(4) 0.0423(16) Uani 1 1 d . . . . .
C9 C 0.3649(9) 0.2315(5) 0.7266(5) 0.0443(17) Uani 1 1 d . . . . .
C10 C 0.4873(8) 0.3034(5) 0.7706(5) 0.0457(17) Uani 1 1 d . . . . .
C11 C 0.5035(8) 0.3826(5) 0.7396(5) 0.0412(15) Uani 1 1 d . . . . .
C12 C 0.4007(8) 0.3876(5) 0.6669(4) 0.0396(15) Uani 1 1 d . . . . .
C13 C 0.4306(8) 0.4718(5) 0.6410(5) 0.0404(15) Uani 1 1 d . . . . .
C14 C 0.5559(8) 0.5361(5) 0.6892(5) 0.0444(16) Uani 1 1 d . . . . .
C15 C 0.5897(9) 0.6184(5) 0.6633(6) 0.056(2) Uani 1 1 d . . . . .
C16 C 0.4940(8) 0.6348(5) 0.5910(6) 0.0467(17) Uani 1 1 d . . . . .
C17 C 0.3668(8) 0.5673(4) 0.5422(5) 0.0396(15) Uani 1 1 d . . . . .
C18 C 0.3402(8) 0.4857(4) 0.5680(4) 0.0387(15) Uani 1 1 d . . . . .
C19 C -0.2018(8) 0.1763(5) 0.2865(5) 0.0452(17) Uani 1 1 d . . . . .
H19A H -0.1855 0.1107 0.2787 0.054 Uiso 1 1 calc R U . . .
H19B H -0.1405 0.2078 0.2598 0.054 Uiso 1 1 calc R U . . .
C20 C -0.3553(8) 0.1740(6) 0.2411(5) 0.0472(18) Uani 1 1 d . . . . .
H20A H -0.3652 0.2375 0.2357 0.057 Uiso 1 1 calc R U . . .
H20B H -0.4130 0.1598 0.2784 0.057 Uiso 1 1 calc R U . . .
C21 C -0.4103(9) 0.0977(7) 0.1468(6) 0.064(2) Uani 1 1 d . . . . .
H21A H -0.4057 0.0339 0.1527 0.077 Uiso 1 1 calc R U . . .
H21B H -0.5091 0.0989 0.1208 0.077 Uiso 1 1 calc R U . . .
C22 C -0.3282(12) 0.1139(9) 0.0842(6) 0.086(4) Uani 1 1 d . . . . .
H22A H -0.3768 0.0721 0.0241 0.129 Uiso 1 1 calc R U . . .
H22B H -0.2354 0.0997 0.1028 0.129 Uiso 1 1 calc R U . . .
H22C H -0.3194 0.1802 0.0853 0.129 Uiso 1 1 calc R U . . .
C23 C -0.0783(9) 0.4586(5) 0.2892(5) 0.0476(18) Uani 1 1 d . . . . .
H23A H 0.0077 0.4547 0.2708 0.057 Uiso 1 1 calc R U . . .
H23B H -0.0666 0.5221 0.3325 0.057 Uiso 1 1 calc R U . . .
C24 C -0.2043(9) 0.4422(5) 0.2085(5) 0.0487(18) Uani 1 1 d . . . . .
H24A H -0.2900 0.4422 0.2275 0.058 Uiso 1 1 calc R U . . .
H24B H -0.2129 0.3791 0.1653 0.058 Uiso 1 1 calc R U . . .
C25 C -0.1909(11) 0.5199(6) 0.1628(6) 0.060(2) Uani 1 1 d . . . . .
H25A H -0.1857 0.5828 0.2053 0.072 Uiso 1 1 calc R U . . .
H25B H -0.1037 0.5214 0.1454 0.072 Uiso 1 1 calc R U . . .
C26 C -0.3159(12) 0.5007(7) 0.0800(6) 0.072(3) Uani 1 1 d . . . . .
H26A H -0.3178 0.4403 0.0363 0.108 Uiso 1 1 calc R U . . .
H26B H -0.3065 0.5522 0.0545 0.108 Uiso 1 1 calc R U . . .
H26C H -0.4025 0.4974 0.0968 0.108 Uiso 1 1 calc R U . . .
C27 C 0.4522(9) 0.7462(5) 0.5067(5) 0.0484(18) Uani 1 1 d . . . . .
H27A H 0.3633 0.7545 0.5202 0.058 Uiso 1 1 calc R U . . .
H27B H 0.4317 0.6978 0.4480 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5303(11) 0.8416(5) 0.5067(6) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.4802 0.8564 0.4538 0.066 Uiso 1 1 calc R U . . .
H28B H 0.6243 0.8339 0.5016 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5453(9) 0.9276(5) 0.5908(5) 0.0502(18) Uani 1 1 d . . . . .
H29A H 0.5831 0.9092 0.6440 0.060 Uiso 1 1 calc R U . . .
H29B H 0.6135 0.9813 0.5919 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4108(9) 0.9607(6) 0.5958(7) 0.058(2) Uani 1 1 d . . . . .
H30A H 0.3779 0.9859 0.5471 0.087 Uiso 1 1 calc R U . . .
H30B H 0.4265 1.0106 0.6522 0.087 Uiso 1 1 calc R U . . .
H30C H 0.3407 0.9071 0.5912 0.087 Uiso 1 1 calc R U . . .
C31 C 0.7202(15) 0.7667(9) 0.7598(10) 0.105(4) Uani 1 1 d . U . . .
H31A H 0.6846 0.7595 0.8091 0.126 Uiso 1 1 calc R U . . .
H31B H 0.6564 0.7975 0.7256 0.126 Uiso 1 1 calc R U . . .
C32 C 0.8689(15) 0.8303(9) 0.7976(10) 0.111(3) Uani 1 1 d D U . . .
H32A H 0.9061 0.8377 0.7489 0.133 Uiso 1 1 calc R U . . .
H32B H 0.9330 0.8016 0.8339 0.133 Uiso 1 1 calc R U . . .
C33 C 0.8524(16) 0.9300(10) 0.8562(12) 0.131(4) Uani 1 1 d D U . . .
H33A H 0.7635 0.9453 0.8277 0.157 Uiso 1 1 calc R U . . .
H33B H 0.8492 0.9263 0.9148 0.157 Uiso 1 1 calc R U . . .
C34 C 0.9711(19) 1.0080(9) 0.8678(14) 0.168(6) Uani 1 1 d D U . . .
H34A H 0.9707 1.0146 0.8102 0.251 Uiso 1 1 calc R U . . .
H34B H 1.0594 0.9920 0.8943 0.251 Uiso 1 1 calc R U . . .
H34C H 0.9603 1.0679 0.9066 0.251 Uiso 1 1 calc R U . . .
C35 C 0.6712(12) 0.2262(7) 0.8221(8) 0.096(4) Uani 1 1 d . . . . .
H35A H 0.7036 0.2298 0.7707 0.115 Uiso 1 1 calc R U . . .
H35B H 0.6160 0.1618 0.8077 0.115 Uiso 1 1 calc R U . . .
C36 C 0.7952(13) 0.2471(9) 0.9039(9) 0.103(5) Uani 1 1 d . . . . .
H36A H 0.7586 0.2483 0.9547 0.123 Uiso 1 1 calc R U . . .
H36B H 0.8447 0.1934 0.8947 0.123 Uiso 1 1 calc R U . . .
C37 C 0.8953(14) 0.3332(10) 0.9281(9) 0.102(4) Uani 1 1 d . . . . .
H37A H 0.8454 0.3869 0.9329 0.123 Uiso 1 1 calc R U . . .
H37B H 0.9386 0.3300 0.8797 0.123 Uiso 1 1 calc R U . . .
C38 C 1.0149(16) 0.3558(13) 1.0170(10) 0.141(7) Uani 1 1 d . . . . .
H38A H 1.1035 0.3494 1.0038 0.212 Uiso 1 1 calc R U . . .
H38B H 0.9939 0.3113 1.0481 0.212 Uiso 1 1 calc R U . . .
H38C H 1.0216 0.4209 1.0543 0.212 Uiso 1 1 calc R U . . .
C39 C 0.2297(12) 0.1410(7) 0.7911(6) 0.072(3) Uani 1 1 d . . . . .
H39A H 0.1458 0.1481 0.7494 0.086 Uiso 1 1 calc R U . . .
H39B H 0.2131 0.0759 0.7949 0.086 Uiso 1 1 calc R U . . .
C40 C 0.2493(14) 0.2088(8) 0.8778(7) 0.079(3) Uani 1 1 d . . . . .
H40A H 0.1598 0.2045 0.8924 0.095 Uiso 1 1 calc R U . . .
H40B H 0.2755 0.2737 0.8755 0.095 Uiso 1 1 calc R U . . .
C41 C 0.3664(14) 0.1923(10) 0.9553(6) 0.096(4) Uani 1 1 d . . . . .
H41A H 0.3338 0.1326 0.9659 0.115 Uiso 1 1 calc R U . . .
H41B H 0.4529 0.1868 0.9377 0.115 Uiso 1 1 calc R U . . .
C42 C 0.3943(14) 0.2735(9) 1.0370(8) 0.098(4) Uani 1 1 d . . . . .
H42A H 0.4090 0.3331 1.0235 0.147 Uiso 1 1 calc R U . . .
H42B H 0.4777 0.2705 1.0807 0.147 Uiso 1 1 calc R U . . .
H42C H 0.3147 0.2707 1.0610 0.147 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Cl8 2.463(2) . ?
Te1 Cl1 2.508(2) . ?
Te1 O007 1.921(5) . ?
Te1 C1 2.086(7) . ?
Se1 C4 1.931(6) . ?
Se1 C17 1.919(7) . ?
Se2 C11 1.922(7) . ?
Se2 C14 1.912(7) . ?
O0AA C2 1.389(8) . ?
O0AA C19 1.469(8) . ?
O7 C3 1.379(8) . ?
O7 C23 1.435(9) . ?
O3 C16 1.360(8) . ?
O3 C27 1.411(10) . ?
O4 C15 1.398(10) . ?
O4 C31 1.360(13) . ?
O5 C10 1.359(8) . ?
O5 C35 1.450(11) . ?
O6 C9 1.376(9) . ?
O6 C39 1.430(13) . ?
O007 C8 1.371(8) . ?
C1 C2 1.392(9) . ?
C1 C6 1.385(10) . ?
C2 C3 1.394(9) . ?
C3 C4 1.389(9) . ?
C4 C5 1.399(9) . ?
C5 C6 1.426(9) . ?
C5 C18 1.424(9) . ?
C6 C7 1.451(9) . ?
C7 C8 1.427(10) . ?
C7 C12 1.387(9) . ?
C8 C9 1.407(10) . ?
C9 C10 1.400(10) . ?
C10 C11 1.391(10) . ?
C11 C12 1.378(9) . ?
C12 C13 1.432(10) . ?
C13 C14 1.374(10) . ?
C13 C18 1.374(9) . ?
C14 C15 1.412(11) . ?
C15 C16 1.409(11) . ?
C16 C17 1.409(10) . ?
C17 C18 1.389(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.511(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.540(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.491(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.510(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.527(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.518(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.517(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.536(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.481(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.530(17) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.554(19) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.4798(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.497(14) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.406(17) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.545(18) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.424(14) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.579(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.451(15) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl8 Te1 Cl1 173.96(7) . . ?
O007 Te1 Cl8 88.73(18) . . ?
O007 Te1 Cl1 85.24(17) . . ?
O007 Te1 C1 93.8(2) . . ?
C1 Te1 Cl8 90.9(2) . . ?
C1 Te1 Cl1 89.8(2) . . ?
C17 Se1 C4 88.8(3) . . ?
C14 Se2 C11 86.8(3) . . ?
C2 O0AA C19 115.7(6) . . ?
C3 O7 C23 120.4(6) . . ?
C16 O3 C27 120.5(6) . . ?
C31 O4 C15 113.4(9) . . ?
C10 O5 C35 113.9(7) . . ?
C9 O6 C39 116.0(7) . . ?
C8 O007 Te1 125.3(4) . . ?
C2 C1 Te1 117.3(5) . . ?
C6 C1 Te1 120.5(5) . . ?
C6 C1 C2 122.1(6) . . ?
O0AA C2 C1 115.2(6) . . ?
O0AA C2 C3 122.7(6) . . ?
C1 C2 C3 121.8(6) . . ?
O7 C3 C2 113.9(6) . . ?
O7 C3 C4 127.6(6) . . ?
C4 C3 C2 118.4(6) . . ?
C3 C4 Se1 131.9(5) . . ?
C3 C4 C5 118.9(6) . . ?
C5 C4 Se1 109.2(5) . . ?
C4 C5 C6 123.8(6) . . ?
C4 C5 C18 115.2(6) . . ?
C18 C5 C6 121.1(6) . . ?
C1 C6 C5 115.0(6) . . ?
C1 C6 C7 125.9(6) . . ?
C5 C6 C7 119.1(6) . . ?
C8 C7 C6 125.2(6) . . ?
C12 C7 C6 118.4(6) . . ?
C12 C7 C8 116.4(6) . . ?
O007 C8 C7 123.8(6) . . ?
O007 C8 C9 116.7(6) . . ?
C9 C8 C7 119.3(6) . . ?
O6 C9 C8 119.1(7) . . ?
O6 C9 C10 118.8(6) . . ?
C10 C9 C8 122.0(7) . . ?
O5 C10 C9 121.6(7) . . ?
O5 C10 C11 120.2(7) . . ?
C11 C10 C9 118.2(6) . . ?
C10 C11 Se2 129.0(5) . . ?
C12 C11 Se2 111.3(5) . . ?
C12 C11 C10 119.7(6) . . ?
C7 C12 C13 121.4(6) . . ?
C11 C12 C7 124.3(7) . . ?
C11 C12 C13 114.3(6) . . ?
C14 C13 C12 117.5(6) . . ?
C14 C13 C18 121.3(7) . . ?
C18 C13 C12 121.1(6) . . ?
C13 C14 Se2 110.0(5) . . ?
C13 C14 C15 118.6(7) . . ?
C15 C14 Se2 131.4(6) . . ?
O4 C15 C14 118.6(7) . . ?
O4 C15 C16 121.1(7) . . ?
C16 C15 C14 120.1(7) . . ?
O3 C16 C15 113.8(7) . . ?
O3 C16 C17 126.0(7) . . ?
C17 C16 C15 120.1(6) . . ?
C16 C17 Se1 134.3(5) . . ?
C18 C17 Se1 107.9(5) . . ?
C18 C17 C16 117.8(6) . . ?
C13 C18 C5 118.9(6) . . ?
C13 C18 C17 122.0(6) . . ?
C17 C18 C5 119.0(6) . . ?
O0AA C19 H19A 110.0 . . ?
O0AA C19 H19B 110.0 . . ?
O0AA C19 C20 108.5(6) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C19 C20 C21 112.3(7) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 113.1(8) . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 H23A 110.3 . . ?
O7 C23 H23B 110.3 . . ?
O7 C23 C24 106.9(6) . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 C25 112.1(7) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.5(8) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 H27A 110.2 . . ?
O3 C27 H27B 110.2 . . ?
O3 C27 C28 107.8(7) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C27 C28 C29 114.3(7) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.1(7) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 H31A 109.6 . . ?
O4 C31 H31B 109.6 . . ?
O4 C31 C32 110.3(11) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C31 C32 H32A 110.5 . . ?
C31 C32 H32B 110.5 . . ?
C31 C32 C33 106.2(12) . . ?
H32A C32 H32B 108.7 . . ?
C33 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.4(11) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 H35A 110.4 . . ?
O5 C35 H35B 110.4 . . ?
O5 C35 C36 106.7(8) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C35 C36 H36A 107.9 . . ?
C35 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C37 C36 C35 117.7(12) . . ?
C37 C36 H36A 107.9 . . ?
C37 C36 H36B 107.9 . . ?
C36 C37 H37A 108.3 . . ?
C36 C37 H37B 108.3 . . ?
C36 C37 C38 115.9(14) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 H39A 108.9 . . ?
O6 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 O6 113.5(8) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C39 C40 C41 113.7(9) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 C40 109.1(10) . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 O007 C8 C7 -26.5(11) . . . . ?
Te1 O007 C8 C9 159.2(6) . . . . ?
Te1 C1 C2 O0AA 1.8(9) . . . . ?
Te1 C1 C2 C3 176.6(5) . . . . ?
Te1 C1 C6 C5 -175.5(5) . . . . ?
Te1 C1 C6 C7 3.6(11) . . . . ?
Se1 C4 C5 C6 178.6(6) . . . . ?
Se1 C4 C5 C18 0.3(8) . . . . ?
Se1 C17 C18 C5 0.2(9) . . . . ?
Se1 C17 C18 C13 -178.0(6) . . . . ?
Se2 C11 C12 C7 178.2(6) . . . . ?
Se2 C11 C12 C13 -0.5(8) . . . . ?
Se2 C14 C15 O4 5.9(13) . . . . ?
Se2 C14 C15 C16 -179.5(7) . . . . ?
O0AA C2 C3 O7 -3.5(10) . . . . ?
O0AA C2 C3 C4 172.7(6) . . . . ?
O0AA C19 C20 C21 -164.7(7) . . . . ?
O7 C3 C4 Se1 -1.7(12) . . . . ?
O7 C3 C4 C5 176.7(7) . . . . ?
O7 C23 C24 C25 177.5(7) . . . . ?
O3 C16 C17 Se1 -2.0(14) . . . . ?
O3 C16 C17 C18 177.1(8) . . . . ?
O3 C27 C28 C29 -69.8(10) . . . . ?
O4 C15 C16 O3 -5.2(12) . . . . ?
O4 C15 C16 C17 172.1(8) . . . . ?
O4 C31 C32 C33 178.7(12) . . . . ?
O5 C10 C11 Se2 3.1(12) . . . . ?
O5 C10 C11 C12 -178.4(7) . . . . ?
O5 C35 C36 C37 -67.1(17) . . . . ?
O6 C9 C10 O5 -2.8(12) . . . . ?
O6 C9 C10 C11 179.5(7) . . . . ?
O6 C39 C40 C41 -68.7(12) . . . . ?
O007 C8 C9 O6 -6.1(11) . . . . ?
O007 C8 C9 C10 170.3(7) . . . . ?
C1 C2 C3 O7 -177.9(7) . . . . ?
C1 C2 C3 C4 -1.7(11) . . . . ?
C1 C6 C7 C8 3.9(12) . . . . ?
C1 C6 C7 C12 -177.3(7) . . . . ?
C2 O0AA C19 C20 -139.6(6) . . . . ?
C2 C1 C6 C5 -0.4(11) . . . . ?
C2 C1 C6 C7 178.7(7) . . . . ?
C2 C3 C4 Se1 -177.3(6) . . . . ?
C2 C3 C4 C5 1.2(11) . . . . ?
C3 O7 C23 C24 172.9(6) . . . . ?
C3 C4 C5 C6 -0.2(11) . . . . ?
C3 C4 C5 C18 -178.5(7) . . . . ?
C4 C5 C6 C1 -0.2(11) . . . . ?
C4 C5 C6 C7 -179.3(7) . . . . ?
C4 C5 C18 C13 177.9(7) . . . . ?
C4 C5 C18 C17 -0.3(10) . . . . ?
C5 C6 C7 C8 -177.1(7) . . . . ?
C5 C6 C7 C12 1.8(10) . . . . ?
C6 C1 C2 O0AA -173.4(7) . . . . ?
C6 C1 C2 C3 1.4(12) . . . . ?
C6 C5 C18 C13 -0.4(11) . . . . ?
C6 C5 C18 C17 -178.7(7) . . . . ?
C6 C7 C8 O007 7.6(12) . . . . ?
C6 C7 C8 C9 -178.3(7) . . . . ?
C6 C7 C12 C11 -179.5(7) . . . . ?
C6 C7 C12 C13 -0.9(11) . . . . ?
C7 C8 C9 O6 179.3(7) . . . . ?
C7 C8 C9 C10 -4.2(12) . . . . ?
C7 C12 C13 C14 -177.9(7) . . . . ?
C7 C12 C13 C18 -0.7(11) . . . . ?
C8 C7 C12 C11 -0.5(11) . . . . ?
C8 C7 C12 C13 178.0(7) . . . . ?
C8 C9 C10 O5 -179.3(7) . . . . ?
C8 C9 C10 C11 3.0(12) . . . . ?
C9 O6 C39 C40 -73.4(9) . . . . ?
C9 C10 C11 Se2 -179.1(6) . . . . ?
C9 C10 C11 C12 -0.6(12) . . . . ?
C10 O5 C35 C36 166.2(10) . . . . ?
C10 C11 C12 C7 -0.6(12) . . . . ?
C10 C11 C12 C13 -179.3(7) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C11 C12 C13 C18 178.1(7) . . . . ?
C12 C7 C8 O007 -171.3(7) . . . . ?
C12 C7 C8 C9 2.8(11) . . . . ?
C12 C13 C14 Se2 -0.7(9) . . . . ?
C12 C13 C14 C15 178.3(7) . . . . ?
C12 C13 C18 C5 1.3(11) . . . . ?
C12 C13 C18 C17 179.5(7) . . . . ?
C13 C14 C15 O4 -172.9(8) . . . . ?
C13 C14 C15 C16 1.7(13) . . . . ?
C14 C13 C18 C5 178.5(7) . . . . ?
C14 C13 C18 C17 -3.4(12) . . . . ?
C14 C15 C16 O3 -179.7(8) . . . . ?
C14 C15 C16 C17 -2.3(13) . . . . ?
C15 O4 C31 C32 -175.4(11) . . . . ?
C15 C16 C17 Se1 -179.0(7) . . . . ?
C15 C16 C17 C18 0.1(12) . . . . ?
C16 O3 C27 C28 176.8(7) . . . . ?
C16 C17 C18 C5 -179.1(7) . . . . ?
C16 C17 C18 C13 2.7(11) . . . . ?
C18 C5 C6 C1 178.0(7) . . . . ?
C18 C5 C6 C7 -1.1(11) . . . . ?
C18 C13 C14 Se2 -177.9(6) . . . . ?
C18 C13 C14 C15 1.0(12) . . . . ?
C19 O0AA C2 C1 -119.7(7) . . . . ?
C19 O0AA C2 C3 65.5(9) . . . . ?
C19 C20 C21 C22 -59.1(10) . . . . ?
C23 O7 C3 C2 -173.0(7) . . . . ?
C23 O7 C3 C4 11.2(11) . . . . ?
C23 C24 C25 C26 178.1(8) . . . . ?
C27 O3 C16 C15 -175.6(8) . . . . ?
C27 O3 C16 C17 7.3(13) . . . . ?
C27 C28 C29 C30 -71.1(9) . . . . ?
C31 O4 C15 C14 -111.5(11) . . . . ?
C31 O4 C15 C16 74.0(13) . . . . ?
C31 C32 C33 C34 -158.2(15) . . . . ?
C35 O5 C10 C9 73.0(11) . . . . ?
C35 O5 C10 C11 -109.3(10) . . . . ?
C35 C36 C37 C38 175.3(13) . . . . ?
C39 O6 C9 C8 -66.8(9) . . . . ?
C39 O6 C9 C10 116.6(8) . . . . ?
C39 C40 C41 C42 170.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_0612_0m
_database_code_depnum_ccdc_archive 'CCDC 2035866'
loop_
_audit_author_name
_audit_author_address
Wang
;Lanzhou University
China
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            IM-1
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H124 Cl2 O17 Te2'
_chemical_formula_sum            'C98 H124 Cl2 O17 Te2'
_chemical_formula_weight         1900.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.942(2)
_cell_length_b                   17.3698(11)
_cell_length_c                   29.2185(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.560(2)
_cell_angle_gamma                90
_cell_volume                     18550.3(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0678
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0434 after correction.
The Ratio of minimum to maximum transmission is 0.7275.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            92164
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9982
_reflns_number_total             16335
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.327
_refine_diff_density_min         -2.036
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         16335
_refine_ls_number_restraints     1372
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1140P)²+137.3597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2711
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41A-C40A = C39A-C38A
 1.54 with sigma of 0.02
 C33B-C32B = C37B-C36B
 1.56 with sigma of 0.02
 C61B-C65B
 1.47 with sigma of 0.02
 C60B-C65B
 2.411 with sigma of 0.02
 C35B-C37B
 2.5 with sigma of 0.02
 C64B-C65B
 1.5 with sigma of 0.02
 C33A-C35A
 2.5 with sigma of 0.02
 C63B-C65B
 2.476 with sigma of 0.02
 C62B-C61B
 1.5 with sigma of 0.02
 C49B-C48B
 1.58 with sigma of 0.02
 C49B-C47B
 2.5 with sigma of 0.02
 C41A-C37A = C38A-C37A
 1.56 with sigma of 0.02
 C30B-C8 = C34B-C35B
 1.56 with sigma of 0.02
 C36B-C35B
 1.5 with sigma of 0.02
 C48B-C46B
 2.5 with sigma of 0.02
 C34A-C33A
 1.56 with sigma of 0.02
 C34A-C32A
 2.5 with sigma of 0.02
 O2B-C34B = O2B-C30B
 1.45 with sigma of 0.02
 C6-C76 = C22-C76
 1.56 with sigma of 0.02
 C74-C22
 2.5 with sigma of 0.02
 C74-C6
 2.5 with sigma of 0.02
 C36A-C41A
 2.5 with sigma of 0.02
 C59B-O2A
 1.47 with sigma of 0.02
 C63B-C64B
 1.47 with sigma of 0.02
 C60B-C61B
 1.47 with sigma of 0.02
 C60B-C59B
 1.5 with sigma of 0.02
 C28B-C26B
 2.476 with sigma of 0.02
 C59B-C61B
 2.476 with sigma of 0.02
 C61B-C62B
 1.52 with sigma of 0.02
 C50B-C48B
 1.52 with sigma of 0.02
 C36A-O3A
 1.47 with sigma of 0.02
 C62B-C60B
 2.52 with sigma of 0.04
 C60B-C62B
 2.52 with sigma of 0.04
 C59B-C64B
 2.52 with sigma of 0.04
 C22-C76 \\sim C6-C76
 with sigma of 0.02
 C41A-C37A \\sim C38A-C37A
 with sigma of 0.02
 C41A-C40A \\sim C39A-C38A
 with sigma of 0.02
 O2B-C34B \\sim O2B-C30B
 with sigma of 0.02
 C56B-C55B \\sim C57B-C56B \\sim C58B-C57B
 with sigma of 0.02
 C32B-C8 \\sim C36B-C35B
 with sigma of 0.02
3. Rigid bond restraints
 C34A, C35A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28B, C29B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37A, C38A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C32A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62B) \\sim Ueq, Uanis(C61B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C59B, C65B, C60B, C61B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C63B, C64B, C65B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C59B, C60B, C61B, C62B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C48B, C49B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1A, C6A'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C6A'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1, O1B', C1B', C2B', C3B', C4B', C5B', C6B', C7B'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O7A, Cl1A, O1A', C1A', C2A', C3A', C4A', C5A', C6A', C8A'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C48B, C50B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2A, C63B, C64B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C59B, C60B, C61B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(H59A)=Sof(H59B)=Sof(H48A)=Sof(H48B)=Sof(C63B)=Sof(H63A)=Sof(H63B)=
 Sof(C64B)=Sof(H64A)=Sof(H64B)=Sof(C65B)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C50B)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(Cl1)=Sof(O1B')=Sof(C1B')=Sof(C2B')=
 Sof(C3B')=Sof(H3B')=Sof(C4B')=Sof(H4B')=Sof(C5B')=Sof(H5B')=Sof(C6B')=
 Sof(C7B')=Sof(H7B')=1-FVAR(1)
 Sof(H59C)=Sof(H59D)=Sof(H48C)=Sof(H48D)=Sof(Cl1A)=Sof(O1A')=Sof(C1A')=
 Sof(C2A')=Sof(C3A')=Sof(H3A')=Sof(C4A')=Sof(H4A')=Sof(C5A')=Sof(H5A')=
 Sof(C6A')=Sof(C8A')=Sof(H8A')=Sof(C60B)=Sof(H60A)=Sof(H60B)=Sof(C61B)=
 Sof(H61A)=Sof(H61B)=Sof(C62B)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C49B)=
 Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(1)
 Fixed Sof: H37A(0.5) H37B(0.5) H37C(0.5) H37D(0.5) H76A(0.5) H76B(0.5)
 H76C(0.5) H76D(0.5) C34B(0.5) H34C(0.5) H34D(0.5) C35B(0.5) H35D(0.5)
 H35E(0.5) C36B(0.5) H36C(0.5) H36D(0.5) C37B(0.5) H37E(0.5) H37F(0.5)
 H37G(0.5) C41A(0.5) H41D(0.5) H41E(0.5) C40A(0.5) H40C(0.5) H40D(0.5)
 H40E(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C30B(0.5) H30A(0.5) H30B(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) C32B(0.5) H32C(0.5) H32D(0.5) C33B(0.5) H33C(0.5)
 H33D(0.5) H33E(0.5) C38A(0.5) H38C(0.5) H38D(0.5) C39A(0.5) H39C(0.5)
 H39D(0.5) H39E(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
7.a Riding coordinates:
 C65B(H65A,H65B,H65C), C37B(H37E,H37F,H37G), C33B(H33C,H33D,H33E)
7.b Secondary CH2 refined with riding coordinates:
 C27B(H27A,H27B), C28B(H28A,H28B), C55B(H55A,H55B), C56B(H56A,H56B), C57B(H57A,
 H57B), C51B(H51A,H51B), C52B(H52A,H52B), C47B(H47A,H47B), C32A(H32A,H32B),
 C33A(H33A,H33B), C38B(H38A,H38B), C39B(H39A,H39B), C36A(H36A,H36B), C37A(H37A,
 H37B), C37A(H37C,H37D), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B),
 C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C76(H76C,H76D), C42B(H42A,
 H42B), C43B(H43A,H43B), C44B(H44A,H44B), C26B(H26A,H26B), C59B(H59A,H59B),
 C59B(H59C,H59D), C53B(H53A,H53B), C46B(H46A,H46B), C48B(H48C,H48D), C48B(H48A,
 H48B), C34A(H34A,H34B), C40B(H40A,H40B), C63B(H63A,H63B), C64B(H64A,H64B),
 C34B(H34C,H34D), C35B(H35D,H35E), C36B(H36C,H36D), C41A(H41D,H41E), C60B(H60A,
 H60B), C61B(H61A,H61B), C30B(H30A,H30B), C8(H8A,H8B), C32B(H32C,H32D),
 C38A(H38C,H38D)
7.c Aromatic/amide H refined with riding coordinates:
 C15A(H15A), C18A(H18A), C7A(H7A), C14A(H14A), C15B(H15B), C18B(H18B),
 C7B(H7B), C25B(H25B), C24B(H24B), C23B(H23B), C21B(H21B), C14B(H14B),
 C3A'(H3A'), C4A'(H4A'), C5A'(H5A'), C8A'(H8A'), C3B'(H3B'), C4B'(H4B'),
 C5B'(H5B'), C7B'(H7B')
7.d Fitted hexagon refined as free rotating group:
 C2A'(C3A',C4A',C5A',C6A',C8A'), C2B'(C3B',C4B',C5B',C6B',C7B')
7.e Idealised Me refined as rotating group:
 C41B(H41A,H41B,H41C), C73(H73A,H73B,H73C), C45B(H45A,H45B,H45C), C29B(H29A,
 H29B,H29C), C58B(H58A,H58B,H58C), C54B(H54A,H54B,H54C), C35A(H35A,H35B,H35C),
 C40A(H40C,H40D,H40E), C50B(H50A,H50B,H50C), C6(H6A,H6B,H6C), C62B(H62A,H62B,
 H62C), C39A(H39C,H39D,H39E), C49B(H49A,H49B,H49C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1B Te 0.41040(2) 0.54984(3) 0.58280(2) 0.0925(2) Uani 1 1 d . U . . .
Te1A Te 0.31144(2) 0.54656(3) 0.59226(2) 0.0866(2) Uani 1 1 d . U . . .
Cl1B Cl 0.61270(8) 0.5096(3) 0.62166(13) 0.1622(15) Uani 1 1 d . U . . .
O1 O 0.35931(14) 0.5242(4) 0.5827(2) 0.106(2) Uani 1 1 d . U . . .
O7B O 0.47200(16) 0.5615(4) 0.5930(3) 0.0975(18) Uani 1 1 d . U . . .
O8B O 0.45145(17) 0.6053(4) 0.5186(3) 0.116(2) Uani 1 1 d . U . . .
O7A O 0.25101(15) 0.5755(3) 0.59018(18) 0.0823(14) Uani 1 1 d . U . . .
O4A O 0.3508(2) 0.5623(4) 0.7067(2) 0.122(2) Uani 1 1 d . U . . .
O3A O 0.36557(19) 0.6954(4) 0.7602(2) 0.120(2) Uani 1 1 d D U . . .
O2A O 0.3278(2) 1.0621(4) 0.6289(2) 0.125(3) Uani 1 1 d D U . . .
O1A O 0.29856(17) 1.0596(3) 0.5395(2) 0.0889(16) Uani 1 1 d . U . . .
O6A O 0.27678(14) 0.6807(3) 0.41829(17) 0.0760(13) Uani 1 1 d . U . . .
O5A O 0.28425(13) 0.5551(3) 0.47419(18) 0.0728(13) Uani 1 1 d . U . . .
O3B O 0.39536(17) 0.8603(4) 0.5485(3) 0.106(2) Uani 1 1 d . U . . .
O4B O 0.38260(16) 0.7051(4) 0.5204(3) 0.108(2) Uani 1 1 d . U . . .
O2B O 0.4714(2) 0.9274(4) 0.8002(3) 0.148(3) Uani 1 1 d D U . . .
O1B O 0.48403(18) 0.8127(3) 0.8588(3) 0.111(2) Uani 1 1 d . U . . .
O6B O 0.45639(17) 0.4194(3) 0.7576(2) 0.106(2) Uani 1 1 d . U . . .
O5B O 0.43289(16) 0.4089(3) 0.6613(2) 0.1002(19) Uani 1 1 d . U . . .
C17A C 0.3064(2) 0.9887(5) 0.5602(3) 0.078(2) Uani 1 1 d . U . . .
C15A C 0.3290(2) 0.9230(6) 0.6347(3) 0.092(2) Uani 1 1 d . U . . .
H15A H 0.338099 0.925158 0.668295 0.110 Uiso 1 1 calc R U . . .
C5A C 0.3229(2) 0.8510(5) 0.6121(3) 0.075(2) Uani 1 1 d . U . . .
C6A C 0.30884(18) 0.8487(5) 0.5618(2) 0.0673(18) Uani 1 1 d . U . . .
C18A C 0.30062(18) 0.9193(5) 0.5374(3) 0.0690(18) Uani 1 1 d . U . . .
H18A H 0.290675 0.918543 0.503945 0.083 Uiso 1 1 calc R U . . .
C1A C 0.30259(17) 0.7752(4) 0.5367(2) 0.0650(17) Uani 1 1 d . U . . .
C7A C 0.29127(17) 0.7663(4) 0.4866(2) 0.0658(17) Uani 1 1 d . U . . .
H7A H 0.286817 0.810842 0.466980 0.079 Uiso 1 1 calc R U . . .
C8A C 0.28662(18) 0.6949(5) 0.4658(3) 0.0678(18) Uani 1 1 d . U . . .
C9A C 0.29144(17) 0.6269(4) 0.4941(3) 0.0667(18) Uani 1 1 d . U . . .
C10A C 0.30151(17) 0.6356(5) 0.5417(3) 0.0701(19) Uani 1 1 d . U . . .
C2A C 0.30808(17) 0.7088(5) 0.5635(2) 0.0695(19) Uani 1 1 d . U . . .
C4A C 0.3301(2) 0.7786(5) 0.6396(3) 0.077(2) Uani 1 1 d . U . . .
C14A C 0.3451(2) 0.7724(6) 0.6892(3) 0.091(2) Uani 1 1 d . U . . .
H14A H 0.351440 0.818402 0.707030 0.109 Uiso 1 1 calc R U . . .
C13A C 0.3509(2) 0.7041(6) 0.7128(3) 0.101(3) Uani 1 1 d . U . . .
C11A C 0.3275(2) 0.6390(5) 0.6387(3) 0.089(2) Uani 1 1 d . U . . .
C11B C 0.4100(2) 0.6679(5) 0.5976(4) 0.093(3) Uani 1 1 d . U . . .
C12B C 0.3998(2) 0.7261(6) 0.5657(4) 0.095(3) Uani 1 1 d . U . . .
C13B C 0.4050(2) 0.8031(6) 0.5817(4) 0.097(3) Uani 1 1 d . U . . .
C4B C 0.4284(2) 0.7579(5) 0.6633(4) 0.095(3) Uani 1 1 d . U . . .
C3B C 0.4240(2) 0.6829(5) 0.6463(4) 0.093(3) Uani 1 1 d . U . . .
C5B C 0.4430(2) 0.7699(5) 0.7144(4) 0.096(3) Uani 1 1 d . U . . .
C15B C 0.4491(3) 0.8442(5) 0.7338(4) 0.107(3) Uani 1 1 d . U . . .
H15B H 0.443473 0.887363 0.713164 0.128 Uiso 1 1 calc R U . . .
C16B C 0.4631(3) 0.8561(5) 0.7816(4) 0.106(3) Uani 1 1 d . U . . .
C18B C 0.4656(2) 0.7193(5) 0.7940(4) 0.099(3) Uani 1 1 d . U . . .
H18B H 0.471560 0.676625 0.815077 0.119 Uiso 1 1 calc R U . . .
C6B C 0.4515(2) 0.7063(5) 0.7452(4) 0.096(3) Uani 1 1 d . U . . .
C7B C 0.4534(2) 0.5593(5) 0.7540(3) 0.091(3) Uani 1 1 d . U . . .
H7B H 0.462029 0.563553 0.787586 0.109 Uiso 1 1 calc R U . . .
C8B C 0.4486(2) 0.4875(5) 0.7337(4) 0.094(3) Uani 1 1 d . U . . .
C10B C 0.4282(2) 0.5440(5) 0.6577(3) 0.088(2) Uani 1 1 d . U . . .
C2B C 0.4333(2) 0.6182(5) 0.6781(3) 0.086(2) Uani 1 1 d . U . . .
C27B C 0.5060(3) 0.7891(6) 0.9411(4) 0.112(3) Uani 1 1 d . U . . .
H27A H 0.515753 0.748614 0.964988 0.135 Uiso 1 1 calc R U . . .
H27B H 0.526311 0.825067 0.941190 0.135 Uiso 1 1 calc R U . . .
C28B C 0.4770(3) 0.8315(7) 0.9552(4) 0.134(4) Uani 1 1 d D U . . .
H28A H 0.459086 0.794960 0.962142 0.160 Uiso 1 1 calc R U . . .
H28B H 0.463957 0.865883 0.929097 0.160 Uiso 1 1 calc R U . . .
C55B C 0.2808(2) 1.0616(4) 0.4898(3) 0.077(2) Uani 1 1 d D U . . .
H55A H 0.257886 1.031297 0.482865 0.092 Uiso 1 1 calc R U . . .
H55B H 0.296935 1.039075 0.471697 0.092 Uiso 1 1 calc R U . . .
C56B C 0.2725(2) 1.1442(5) 0.4756(3) 0.087(2) Uani 1 1 d D U . . .
H56A H 0.295402 1.174528 0.484908 0.104 Uiso 1 1 calc R U . . .
H56B H 0.255478 1.165217 0.492824 0.104 Uiso 1 1 calc R U . . .
C57B C 0.2557(3) 1.1528(5) 0.4228(3) 0.103(3) Uani 1 1 d D U . . .
H57A H 0.232961 1.121791 0.413515 0.123 Uiso 1 1 calc R U . . .
H57B H 0.272821 1.131917 0.405666 0.123 Uiso 1 1 calc R U . . .
C51B C 0.2720(2) 0.7458(5) 0.3874(3) 0.080(2) Uani 1 1 d . U . . .
H51A H 0.295154 0.775093 0.393107 0.096 Uiso 1 1 calc R U . . .
H51B H 0.252911 0.780259 0.393239 0.096 Uiso 1 1 calc R U . . .
C52B C 0.2607(3) 0.7165(6) 0.3367(3) 0.090(2) Uani 1 1 d . U . . .
H52A H 0.280292 0.683216 0.331036 0.108 Uiso 1 1 calc R U . . .
H52B H 0.238278 0.684943 0.331923 0.108 Uiso 1 1 calc R U . . .
C47B C 0.2973(3) 0.4554(6) 0.4249(4) 0.105(3) Uani 1 1 d D U . . .
H47A H 0.317564 0.424350 0.418990 0.126 Uiso 1 1 calc R U . . .
H47B H 0.283468 0.422302 0.441522 0.126 Uiso 1 1 calc R U . . .
C32A C 0.3360(4) 0.5410(7) 0.7466(4) 0.140(4) Uani 1 1 d D U . . .
H32A H 0.309083 0.548019 0.737494 0.167 Uiso 1 1 calc R U . . .
H32B H 0.346679 0.574190 0.774389 0.167 Uiso 1 1 calc R U . . .
C33A C 0.3454(6) 0.4575(9) 0.7590(7) 0.228(9) Uani 1 1 d D U . . .
H33A H 0.370482 0.447438 0.756478 0.274 Uiso 1 1 calc R U . . .
H33B H 0.345319 0.448687 0.792450 0.274 Uiso 1 1 calc R U . . .
C38B C 0.4696(3) 0.4223(5) 0.8078(4) 0.105(3) Uani 1 1 d . U . . .
H38A H 0.450296 0.441462 0.821917 0.126 Uiso 1 1 calc R U . . .
H38B H 0.490944 0.457254 0.817293 0.126 Uiso 1 1 calc R U . . .
C39B C 0.4806(3) 0.3411(5) 0.8247(4) 0.114(3) Uani 1 1 d . U . . .
H39A H 0.499352 0.321951 0.809615 0.137 Uiso 1 1 calc R U . . .
H39B H 0.459045 0.306760 0.815230 0.137 Uiso 1 1 calc R U . . .
C41B C 0.5093(4) 0.2570(7) 0.8964(5) 0.167(6) Uani 1 1 d . U . . .
H41A H 0.526423 0.238206 0.879078 0.250 Uiso 1 1 calc R U . . .
H41B H 0.488293 0.222095 0.890956 0.250 Uiso 1 1 calc R U . . .
H41C H 0.521646 0.259072 0.930427 0.250 Uiso 1 1 calc R U . . .
C19B C 0.4761(2) 0.5828(5) 0.5536(5) 0.098(3) Uani 1 1 d . U . . .
C20B C 0.5147(3) 0.5780(5) 0.5479(4) 0.098(3) Uani 1 1 d . U . . .
C25B C 0.5214(3) 0.6045(6) 0.5065(5) 0.116(3) Uani 1 1 d . U . . .
H25B H 0.501824 0.624570 0.482013 0.139 Uiso 1 1 calc R U . . .
C24B C 0.5565(3) 0.6025(7) 0.5001(5) 0.129(4) Uani 1 1 d . U . . .
H24B H 0.561203 0.620620 0.471549 0.154 Uiso 1 1 calc R U . . .
C23B C 0.5843(3) 0.5732(7) 0.5368(5) 0.125(4) Uani 1 1 d . U . . .
H23B H 0.608587 0.571646 0.533670 0.150 Uiso 1 1 calc R U . . .
C22B C 0.5773(3) 0.5462(6) 0.5778(5) 0.112(3) Uani 1 1 d . U . . .
C21B C 0.5425(2) 0.5490(5) 0.5832(4) 0.097(3) Uani 1 1 d . U . . .
H21B H 0.537787 0.530554 0.611612 0.117 Uiso 1 1 calc R U . . .
C36A C 0.3730(3) 0.7622(7) 0.7888(3) 0.119(4) Uani 1 1 d D U . . .
H36A H 0.350645 0.793746 0.784801 0.143 Uiso 1 1 calc R U . . .
H36B H 0.392111 0.793915 0.780537 0.143 Uiso 1 1 calc R U . . .
C37A C 0.3862(4) 0.7317(9) 0.8390(4) 0.157(5) Uani 1 1 d D U . . .
H37A H 0.374749 0.680920 0.840558 0.188 Uiso 0.5 1 calc R U P A 1
H37B H 0.412989 0.723835 0.846707 0.188 Uiso 0.5 1 calc R U P A 1
H37C H 0.397536 0.680496 0.838629 0.188 Uiso 0.5 1 calc R U P B 2
H37D H 0.405015 0.766816 0.858204 0.188 Uiso 0.5 1 calc R U P B 2
C70 C 0.4016(4) 0.9396(6) 0.5638(4) 0.125(4) Uani 1 1 d . U . . .
H70A H 0.385979 0.951805 0.585162 0.151 Uiso 1 1 calc R U . . .
H70B H 0.427399 0.945586 0.582336 0.151 Uiso 1 1 calc R U . . .
C71 C 0.3939(4) 0.9931(7) 0.5254(5) 0.132(4) Uani 1 1 d . U . . .
H71A H 0.368507 0.984337 0.505816 0.158 Uiso 1 1 calc R U . . .
H71B H 0.410449 0.982264 0.505190 0.158 Uiso 1 1 calc R U . . .
C72 C 0.3980(4) 1.0804(7) 0.5403(5) 0.150(5) Uani 1 1 d . U . . .
H72A H 0.381911 1.092406 0.561097 0.180 Uiso 1 1 calc R U . . .
H72B H 0.423568 1.091338 0.558212 0.180 Uiso 1 1 calc R U . . .
C73 C 0.3872(5) 1.1303(9) 0.4951(6) 0.181(6) Uani 1 1 d . U . . .
H73A H 0.397152 1.107467 0.470561 0.271 Uiso 1 1 calc R U . . .
H73B H 0.397079 1.182374 0.502425 0.271 Uiso 1 1 calc R U . . .
H73C H 0.360458 1.132942 0.483537 0.271 Uiso 1 1 calc R U . . .
C74 C 0.3796(3) 0.6924(7) 0.4391(4) 0.117(3) Uani 1 1 d D U . . .
H74A H 0.392715 0.642514 0.444774 0.140 Uiso 1 1 calc R U . . .
H74B H 0.353094 0.681891 0.432607 0.140 Uiso 1 1 calc R U . . .
C75 C 0.3921(3) 0.7433(6) 0.4839(5) 0.119(4) Uani 1 1 d . U . . .
H75A H 0.418919 0.751447 0.492077 0.143 Uiso 1 1 calc R U . . .
H75B H 0.379896 0.794124 0.478361 0.143 Uiso 1 1 calc R U . . .
C76 C 0.3870(5) 0.7305(9) 0.3975(6) 0.172(6) Uani 1 1 d D U . . .
H76A H 0.379384 0.694012 0.370694 0.206 Uiso 0.5 1 calc R U P C 1
H76B H 0.370137 0.774985 0.389786 0.206 Uiso 0.5 1 calc R U P C 1
H76C H 0.372454 0.778550 0.391420 0.206 Uiso 0.5 1 calc R U P D 2
H76D H 0.413145 0.745649 0.406219 0.206 Uiso 0.5 1 calc R U P D 2
C42B C 0.4082(3) 0.3532(7) 0.6711(4) 0.133(4) Uani 1 1 d . U . . .
H42A H 0.399828 0.370837 0.698673 0.160 Uiso 1 1 calc R U . . .
H42B H 0.421354 0.303934 0.679901 0.160 Uiso 1 1 calc R U . . .
C43B C 0.3767(4) 0.3403(9) 0.6315(5) 0.155(5) Uani 1 1 d . U . . .
H43A H 0.362126 0.299628 0.641513 0.186 Uiso 1 1 calc R U . . .
H43B H 0.361933 0.387960 0.627695 0.186 Uiso 1 1 calc R U . . .
C44B C 0.3790(4) 0.3197(9) 0.5854(5) 0.155(5) Uani 1 1 d . U . . .
H44A H 0.392508 0.270351 0.588443 0.186 Uiso 1 1 calc R U . . .
H44B H 0.394425 0.358854 0.575492 0.186 Uiso 1 1 calc R U . . .
C45B C 0.3463(4) 0.3108(12) 0.5465(6) 0.227(9) Uani 1 1 d . U . . .
H45A H 0.353137 0.299996 0.517129 0.341 Uiso 1 1 calc R U . . .
H45B H 0.331904 0.358452 0.542699 0.341 Uiso 1 1 calc R U . . .
H45C H 0.331608 0.268131 0.553399 0.341 Uiso 1 1 calc R U . . .
C3A C 0.32189(19) 0.7101(5) 0.6147(3) 0.074(2) Uani 1 1 d . U . . .
C12A C 0.3421(2) 0.6340(6) 0.6875(3) 0.099(3) Uani 1 1 d . U . . .
C16A C 0.3221(3) 0.9889(6) 0.6099(3) 0.091(2) Uani 1 1 d . U . . .
C14B C 0.4191(2) 0.8175(6) 0.6300(4) 0.104(3) Uani 1 1 d . U . . .
H14B H 0.422513 0.869333 0.640651 0.124 Uiso 1 1 calc R U . . .
C17B C 0.4711(2) 0.7934(5) 0.8121(4) 0.102(3) Uani 1 1 d . U . . .
C1B C 0.4461(2) 0.6268(5) 0.7264(4) 0.088(2) Uani 1 1 d . U . . .
C9B C 0.4356(2) 0.4792(5) 0.6837(4) 0.092(3) Uani 1 1 d . U . . .
C26B C 0.4934(3) 0.7526(5) 0.8932(4) 0.107(3) Uani 1 1 d D U . . .
H26A H 0.513064 0.720205 0.886951 0.128 Uiso 1 1 calc R U . . .
H26B H 0.471810 0.719573 0.891538 0.128 Uiso 1 1 calc R U . . .
C29B C 0.4946(4) 0.8782(9) 0.9989(6) 0.182(6) Uani 1 1 d . U . . .
H29A H 0.507955 0.921602 0.990045 0.273 Uiso 1 1 calc R U . . .
H29B H 0.511716 0.845622 1.021975 0.273 Uiso 1 1 calc R U . . .
H29C H 0.475707 0.897684 1.013023 0.273 Uiso 1 1 calc R U . . .
C59B C 0.3408(4) 1.0677(7) 0.6793(4) 0.148(4) Uani 1 1 d D U . . .
H59A H 0.357159 1.024152 0.692730 0.178 Uiso 0.382(8) 1 calc R U P E 1
H59B H 0.320398 1.069584 0.694368 0.178 Uiso 0.382(8) 1 calc R U P E 1
H59C H 0.367306 1.055706 0.689584 0.178 Uiso 0.618(8) 1 calc R U P E 2
H59D H 0.327767 1.030589 0.694555 0.178 Uiso 0.618(8) 1 calc R U P E 2
C58B C 0.2466(4) 1.2354(6) 0.4073(4) 0.127(4) Uani 1 1 d D U . . .
H58A H 0.237737 1.237694 0.372622 0.191 Uiso 1 1 calc R U . . .
H58B H 0.268668 1.267203 0.417966 0.191 Uiso 1 1 calc R U . . .
H58C H 0.227665 1.254847 0.421432 0.191 Uiso 1 1 calc R U . . .
C53B C 0.2535(3) 0.7822(7) 0.3013(3) 0.113(3) Uani 1 1 d . U . . .
H53A H 0.276550 0.811244 0.304765 0.135 Uiso 1 1 calc R U . . .
H53B H 0.235500 0.817626 0.308941 0.135 Uiso 1 1 calc R U . . .
C54B C 0.2392(4) 0.7563(9) 0.2496(4) 0.144(5) Uani 1 1 d . U . . .
H54A H 0.237285 0.800986 0.228550 0.215 Uiso 1 1 calc R U . . .
H54B H 0.215014 0.732752 0.244840 0.215 Uiso 1 1 calc R U . . .
H54C H 0.256097 0.718644 0.242172 0.215 Uiso 1 1 calc R U . . .
C46B C 0.3130(2) 0.5232(6) 0.4561(4) 0.100(3) Uani 1 1 d D U . . .
H46A H 0.333719 0.506262 0.482736 0.120 Uiso 1 1 calc R U . . .
H46B H 0.322100 0.562445 0.437505 0.120 Uiso 1 1 calc R U . . .
C48B C 0.2729(4) 0.4806(9) 0.3791(5) 0.167(6) Uani 1 1 d D U . . .
H48C H 0.249815 0.498914 0.384932 0.200 Uiso 0.618(8) 1 calc R U P E 2
H48D H 0.284473 0.525349 0.367854 0.200 Uiso 0.618(8) 1 calc R U P E 2
H48A H 0.251274 0.446703 0.374172 0.200 Uiso 0.382(8) 1 calc R U P E 1
H48B H 0.264514 0.532346 0.385724 0.200 Uiso 0.382(8) 1 calc R U P E 1
C34A C 0.3200(8) 0.4019(12) 0.7283(10) 0.324(12) Uani 1 1 d D U . . .
H34A H 0.319408 0.408589 0.694470 0.389 Uiso 1 1 calc R U . . .
H34B H 0.294838 0.407345 0.731809 0.389 Uiso 1 1 calc R U . . .
C35A C 0.3387(9) 0.3155(13) 0.7497(12) 0.388(15) Uani 1 1 d D U . . .
H35A H 0.330582 0.275791 0.725366 0.582 Uiso 1 1 calc R U . . .
H35B H 0.330909 0.301727 0.778034 0.582 Uiso 1 1 calc R U . . .
H35C H 0.365466 0.319371 0.758117 0.582 Uiso 1 1 calc R U . . .
C40B C 0.4958(3) 0.3396(6) 0.8783(4) 0.131(4) Uani 1 1 d . U . . .
H40A H 0.476537 0.356300 0.893275 0.157 Uiso 1 1 calc R U . . .
H40B H 0.516409 0.376323 0.887775 0.157 Uiso 1 1 calc R U . . .
Cl1A Cl 0.1440(2) 0.4569(5) 0.7101(3) 0.157(3) Uani 0.618(8) 1 d . U P E 1
O1A' O 0.2632(3) 0.5181(10) 0.6596(5) 0.101(4) Uani 0.618(8) 1 d . U P E 1
C1A' C 0.2405(4) 0.5444(12) 0.6264(6) 0.078(3) Uani 0.618(8) 1 d . U P E 1
C2A' C 0.2008(2) 0.5398(7) 0.6253(3) 0.075(3) Uani 0.618(8) 1 d G U P E 1
C3A' C 0.1730(2) 0.5668(8) 0.5874(3) 0.083(3) Uani 0.618(8) 1 d G U P E 1
H3A' H 0.178909 0.590676 0.561094 0.100 Uiso 0.618(8) 1 calc R U P E 1
C4A' C 0.1367(2) 0.5588(7) 0.5878(3) 0.093(4) Uani 0.618(8) 1 d G U P E 1
H4A' H 0.117703 0.577232 0.561858 0.112 Uiso 0.618(8) 1 calc R U P E 1
C5A' C 0.1281(2) 0.5239(7) 0.6262(4) 0.099(4) Uani 0.618(8) 1 d G U P E 1
H5A' H 0.103217 0.518418 0.626547 0.118 Uiso 0.618(8) 1 calc R U P E 1
C6A' C 0.1558(3) 0.4969(7) 0.6642(3) 0.095(4) Uani 0.618(8) 1 d G U P E 1
C8A' C 0.1922(2) 0.5049(7) 0.6638(3) 0.088(3) Uani 0.618(8) 1 d G U P E 1
H8A' H 0.211142 0.486491 0.689709 0.105 Uiso 0.618(8) 1 calc R U P E 1
C63B C 0.3640(10) 1.152(2) 0.6861(13) 0.177(12) Uani 0.382(8) 1 d D U P E 1
H63A H 0.351943 1.189991 0.661791 0.213 Uiso 0.382(8) 1 calc R U P E 1
H63B H 0.366878 1.173897 0.718167 0.213 Uiso 0.382(8) 1 calc R U P E 1
C64B C 0.3994(10) 1.126(3) 0.6794(16) 0.243(17) Uani 0.382(8) 1 d D U P E 1
H64A H 0.402039 1.146431 0.648864 0.292 Uiso 0.382(8) 1 calc R U P E 1
H64B H 0.399594 1.069222 0.677732 0.292 Uiso 0.382(8) 1 calc R U P E 1
C65B C 0.4313(11) 1.152(5) 0.719(2) 0.34(3) Uani 0.382(8) 1 d D U P E 1
H65A H 0.453418 1.124891 0.716687 0.510 Uiso 0.382(8) 1 d R U P E 1
H65B H 0.426758 1.142061 0.749627 0.510 Uiso 0.382(8) 1 d R U P E 1
H65C H 0.434768 1.207791 0.715377 0.510 Uiso 0.382(8) 1 d R U P E 1
C34B C 0.4496(7) 0.9653(13) 0.8218(11) 0.143(7) Uani 0.5 1 d D U P F 1
H34C H 0.452042 0.949539 0.855065 0.172 Uiso 0.5 1 calc R U P F 1
H34D H 0.423704 0.968843 0.803206 0.172 Uiso 0.5 1 calc R U P F 1
C35B C 0.4751(8) 1.0392(19) 0.8158(14) 0.204(10) Uani 0.5 1 d D U P F 1
H35D H 0.480143 1.034427 0.784312 0.245 Uiso 0.5 1 calc R U P F 1
H35E H 0.460237 1.086252 0.814744 0.245 Uiso 0.5 1 calc R U P F 1
C36B C 0.5118(8) 1.0527(16) 0.8525(11) 0.170(9) Uani 0.5 1 d D U P F 1
H36C H 0.517792 1.007197 0.873617 0.204 Uiso 0.5 1 calc R U P F 1
H36D H 0.509632 1.097681 0.872345 0.204 Uiso 0.5 1 calc R U P F 1
C37B C 0.5432(9) 1.067(2) 0.8293(15) 0.244(18) Uani 0.5 1 d D U P F 1
H37E H 0.566720 1.054764 0.851967 0.366 Uiso 0.5 1 d R U P F 1
H37F H 0.543060 1.120994 0.819797 0.366 Uiso 0.5 1 d R U P F 1
H37G H 0.539760 1.033914 0.801247 0.366 Uiso 0.5 1 d R U P F 1
C41A C 0.3780(6) 0.7828(16) 0.8757(6) 0.176(10) Uani 0.5 1 d D U P G 1
H41D H 0.387306 0.835207 0.872567 0.212 Uiso 0.5 1 calc R U P G 1
H41E H 0.390654 0.763136 0.907706 0.212 Uiso 0.5 1 calc R U P G 1
C40A C 0.3373(5) 0.7863(13) 0.8705(6) 0.101(6) Uani 0.5 1 d D U P G 1
H40C H 0.324933 0.809342 0.839721 0.152 Uiso 0.5 1 calc R U P G 1
H40D H 0.332633 0.817762 0.896088 0.152 Uiso 0.5 1 calc R U P G 1
H40E H 0.327865 0.734163 0.872191 0.152 Uiso 0.5 1 calc R U P G 1
C50B C 0.2791(13) 0.488(2) 0.3322(10) 0.172(13) Uani 0.382(8) 1 d D U P E 1
H50A H 0.301908 0.461542 0.331989 0.259 Uiso 0.382(8) 1 calc R U P E 1
H50B H 0.280770 0.542226 0.324586 0.259 Uiso 0.382(8) 1 calc R U P E 1
H50C H 0.258650 0.463951 0.308578 0.259 Uiso 0.382(8) 1 calc R U P E 1
C6 C 0.4224(8) 0.758(2) 0.3970(13) 0.240(18) Uani 0.5 1 d D U P H 1
H6A H 0.431089 0.795282 0.422970 0.360 Uiso 0.5 1 calc R U P H 1
H6B H 0.420774 0.784076 0.366566 0.360 Uiso 0.5 1 calc R U P H 1
H6C H 0.439545 0.715247 0.400931 0.360 Uiso 0.5 1 calc R U P H 1
Cl1 Cl 0.1787(5) 0.4453(6) 0.7406(4) 0.176(6) Uani 0.382(8) 1 d . U P E 2
O1B' O 0.2803(6) 0.5047(17) 0.6561(9) 0.111(7) Uani 0.382(8) 1 d . U P E 2
C1B' C 0.2543(8) 0.537(2) 0.6277(12) 0.089(6) Uani 0.382(8) 1 d . U P E 2
C2B' C 0.2167(4) 0.5274(13) 0.6364(6) 0.086(5) Uani 0.382(8) 1 d G U P E 2
C3B' C 0.1853(4) 0.5546(12) 0.6040(5) 0.082(5) Uani 0.382(8) 1 d G U P E 2
H3B' H 0.186940 0.577831 0.575232 0.099 Uiso 0.382(8) 1 calc R U P E 2
C4B' C 0.1515(4) 0.5479(12) 0.6138(6) 0.094(5) Uani 0.382(8) 1 d G U P E 2
H4B' H 0.130091 0.566477 0.591635 0.113 Uiso 0.382(8) 1 calc R U P E 2
C5B' C 0.1491(5) 0.5139(13) 0.6559(7) 0.099(6) Uani 0.382(8) 1 d G U P E 2
H5B' H 0.126064 0.509322 0.662577 0.119 Uiso 0.382(8) 1 calc R U P E 2
C6B' C 0.1805(5) 0.4867(12) 0.6883(6) 0.103(5) Uani 0.382(8) 1 d G U P E 2
C7B' C 0.2143(5) 0.4935(12) 0.6786(5) 0.093(5) Uani 0.382(8) 1 d G U P E 2
H7B' H 0.235735 0.474872 0.700716 0.111 Uiso 0.382(8) 1 calc R U P E 2
C60B C 0.3344(7) 1.1472(11) 0.6934(7) 0.168(7) Uani 0.618(8) 1 d D U P E 2
H60A H 0.307961 1.159149 0.682017 0.201 Uiso 0.618(8) 1 calc R U P E 2
H60B H 0.347724 1.183785 0.678090 0.201 Uiso 0.618(8) 1 calc R U P E 2
C61B C 0.3470(6) 1.1574(13) 0.7470(6) 0.168(6) Uani 0.618(8) 1 d D U P E 2
H61A H 0.337378 1.115673 0.763272 0.202 Uiso 0.618(8) 1 calc R U P E 2
H61B H 0.338717 1.207536 0.756447 0.202 Uiso 0.618(8) 1 calc R U P E 2
C62B C 0.3888(6) 1.154(2) 0.7591(10) 0.235(11) Uani 0.618(8) 1 d D U P E 2
H62A H 0.397964 1.199519 0.745942 0.353 Uiso 0.618(8) 1 calc R U P E 2
H62B H 0.396358 1.107448 0.745508 0.353 Uiso 0.618(8) 1 calc R U P E 2
H62C H 0.398904 1.153532 0.793715 0.353 Uiso 0.618(8) 1 calc R U P E 2
C30B C 0.4602(8) 0.9960(8) 0.7790(9) 0.153(8) Uani 0.5 1 d D U P F 2
H30A H 0.433651 0.994321 0.762991 0.183 Uiso 0.5 1 calc R U P F 2
H30B H 0.473437 1.007271 0.754820 0.183 Uiso 0.5 1 calc R U P F 2
C8 C 0.4687(10) 1.0627(13) 0.8200(10) 0.172(9) Uani 0.5 1 d D U P F 2
H8A H 0.490933 1.091971 0.819072 0.207 Uiso 0.5 1 calc R U P F 2
H8B H 0.447946 1.099064 0.814840 0.207 Uiso 0.5 1 calc R U P F 2
C32B C 0.4748(9) 1.0210(18) 0.8698(11) 0.169(9) Uani 0.5 1 d D U P F 2
H32C H 0.500759 1.028343 0.887399 0.203 Uiso 0.5 1 calc R U P F 2
H32D H 0.471233 0.965147 0.863406 0.203 Uiso 0.5 1 calc R U P F 2
C33B C 0.4508(11) 1.044(2) 0.9043(15) 0.237(18) Uani 0.5 1 d D U P F 2
H33C H 0.464926 1.046770 0.937661 0.356 Uiso 0.5 1 d R U P F 2
H33D H 0.431376 1.005740 0.900601 0.356 Uiso 0.5 1 d R U P F 2
H33E H 0.439806 1.094810 0.894311 0.356 Uiso 0.5 1 d R U P F 2
C38A C 0.3552(5) 0.7253(17) 0.8611(7) 0.136(7) Uani 0.5 1 d D U P G 2
H38C H 0.347151 0.670920 0.857541 0.163 Uiso 0.5 1 calc R U P G 2
H38D H 0.334893 0.756063 0.841057 0.163 Uiso 0.5 1 calc R U P G 2
C39A C 0.3578(12) 0.747(3) 0.9122(10) 0.260(17) Uani 0.5 1 d D U P G 2
H39C H 0.343057 0.793531 0.912696 0.390 Uiso 0.5 1 calc R U P G 2
H39D H 0.383379 0.757828 0.929008 0.390 Uiso 0.5 1 calc R U P G 2
H39E H 0.348633 0.704927 0.927933 0.390 Uiso 0.5 1 calc R U P G 2
C49B C 0.2637(7) 0.4237(14) 0.3405(6) 0.169(10) Uani 0.618(8) 1 d D U P E 2
H49A H 0.254149 0.450226 0.310104 0.253 Uiso 0.618(8) 1 calc R U P E 2
H49B H 0.245163 0.388216 0.345892 0.253 Uiso 0.618(8) 1 calc R U P E 2
H49C H 0.285736 0.394713 0.339802 0.253 Uiso 0.618(8) 1 calc R U P E 2
C22 C 0.3796(10) 0.688(2) 0.3534(7) 0.213(16) Uani 0.5 1 d D U P H 2
H22A H 0.392547 0.638232 0.359011 0.319 Uiso 0.5 1 calc R U P H 2
H22B H 0.387985 0.717228 0.329820 0.319 Uiso 0.5 1 calc R U P H 2
H22C H 0.353231 0.678312 0.341681 0.319 Uiso 0.5 1 calc R U P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1B O1 1.988(6) . ?
Te1B O7B 2.284(6) . ?
Te1B C11B 2.096(9) . ?
Te1B C10B 2.112(10) . ?
Te1A O1 1.949(6) . ?
Te1A O7A 2.332(6) . ?
Te1A C10A 2.102(8) . ?
Te1A C11A 2.085(9) . ?
Cl1B C22B 1.710(11) . ?
O7B C19B 1.258(12) . ?
O8B C19B 1.251(11) . ?
O7A C1A' 1.340(19) . ?
O7A C1B' 1.26(3) . ?
O4A C32A 1.471(14) . ?
O4A C12A 1.371(11) . ?
O3A C13A 1.355(10) . ?
O3A C36A 1.413(11) . ?
O2A C16A 1.382(11) . ?
O2A C59B 1.425(11) . ?
O1A C17A 1.369(10) . ?
O1A C55B 1.429(9) . ?
O6A C8A 1.359(8) . ?
O6A C51B 1.428(9) . ?
O5A C9A 1.373(9) . ?
O5A C46B 1.445(9) . ?
O3B C13B 1.369(11) . ?
O3B C70 1.447(13) . ?
O4B C12B 1.358(11) . ?
O4B C75 1.383(12) . ?
O2B C16B 1.355(11) . ?
O2B C34B 1.338(14) . ?
O2B C30B 1.359(14) . ?
O1B C17B 1.361(12) . ?
O1B C26B 1.426(11) . ?
O6B C8B 1.365(11) . ?
O6B C38B 1.419(11) . ?
O5B C42B 1.429(12) . ?
O5B C9B 1.377(10) . ?
C17A C18A 1.366(11) . ?
C17A C16A 1.413(11) . ?
C15A H15A 0.9500 . ?
C15A C5A 1.405(12) . ?
C15A C16A 1.342(13) . ?
C5A C6A 1.425(10) . ?
C5A C4A 1.477(11) . ?
C6A C18A 1.409(10) . ?
C6A C1A 1.459(10) . ?
C18A H18A 0.9500 . ?
C1A C7A 1.420(9) . ?
C1A C2A 1.379(10) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.371(10) . ?
C8A C9A 1.425(10) . ?
C9A C10A 1.350(10) . ?
C10A C2A 1.414(11) . ?
C2A C3A 1.445(10) . ?
C4A C14A 1.411(11) . ?
C4A C3A 1.387(11) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.360(13) . ?
C13A C12A 1.418(14) . ?
C11A C3A 1.408(11) . ?
C11A C12A 1.384(11) . ?
C11B C12B 1.360(12) . ?
C11B C3B 1.403(13) . ?
C12B C13B 1.413(13) . ?
C13B C14B 1.389(14) . ?
C4B C3B 1.387(12) . ?
C4B C5B 1.463(14) . ?
C4B C14B 1.400(13) . ?
C3B C2B 1.441(12) . ?
C5B C15B 1.403(13) . ?
C5B C6B 1.406(13) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.370(15) . ?
C16B C17B 1.389(13) . ?
C18B H18B 0.9500 . ?
C18B C6B 1.402(13) . ?
C18B C17B 1.387(12) . ?
C6B C1B 1.480(12) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.373(12) . ?
C7B C1B 1.407(12) . ?
C8B C9B 1.417(13) . ?
C10B C2B 1.411(12) . ?
C10B C9B 1.344(12) . ?
C2B C1B 1.372(13) . ?
C27B H27A 0.9900 . ?
C27B H27B 0.9900 . ?
C27B C28B 1.472(14) . ?
C27B C26B 1.495(13) . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
C28B C29B 1.510(16) . ?
C55B H55A 0.9900 . ?
C55B H55B 0.9900 . ?
C55B C56B 1.503(9) . ?
C56B H56A 0.9900 . ?
C56B H56B 0.9900 . ?
C56B C57B 1.510(10) . ?
C57B H57A 0.9900 . ?
C57B H57B 0.9900 . ?
C57B C58B 1.516(11) . ?
C51B H51A 0.9900 . ?
C51B H51B 0.9900 . ?
C51B C52B 1.515(11) . ?
C52B H52A 0.9900 . ?
C52B H52B 0.9900 . ?
C52B C53B 1.515(13) . ?
C47B H47A 0.9900 . ?
C47B H47B 0.9900 . ?
C47B C46B 1.511(12) . ?
C47B C48B 1.475(15) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.514(18) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.484(16) . ?
C38B H38A 0.9900 . ?
C38B H38B 0.9900 . ?
C38B C39B 1.515(12) . ?
C39B H39A 0.9900 . ?
C39B H39B 0.9900 . ?
C39B C40B 1.515(14) . ?
C41B H41A 0.9800 . ?
C41B H41B 0.9800 . ?
C41B H41C 0.9800 . ?
C41B C40B 1.568(14) . ?
C19B C20B 1.517(13) . ?
C20B C25B 1.382(15) . ?
C20B C21B 1.358(13) . ?
C25B H25B 0.9500 . ?
C25B C24B 1.395(15) . ?
C24B H24B 0.9500 . ?
C24B C23B 1.384(16) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.378(17) . ?
C22B C21B 1.373(14) . ?
C21B H21B 0.9500 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.515(13) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C41A 1.486(14) . ?
C37A C38A 1.490(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.427(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.574(17) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.542(18) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.546(15) . ?
C74 C76 1.475(17) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?
C76 C6 1.431(14) . ?
C76 C22 1.450(14) . ?
C42B H42A 0.9900 . ?
C42B H42B 0.9900 . ?
C42B C43B 1.440(15) . ?
C43B H43A 0.9900 . ?
C43B H43B 0.9900 . ?
C43B C44B 1.419(17) . ?
C44B H44A 0.9900 . ?
C44B H44B 0.9900 . ?
C44B C45B 1.449(17) . ?
C45B H45A 0.9800 . ?
C45B H45B 0.9800 . ?
C45B H45C 0.9800 . ?
C14B H14B 0.9500 . ?
C26B H26A 0.9900 . ?
C26B H26B 0.9900 . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C59B H59A 0.9900 . ?
C59B H59B 0.9900 . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C63B 1.69(4) . ?
C59B C60B 1.479(16) . ?
C58B H58A 0.9800 . ?
C58B H58B 0.9800 . ?
C58B H58C 0.9800 . ?
C53B H53A 0.9900 . ?
C53B H53B 0.9900 . ?
C53B C54B 1.529(14) . ?
C54B H54A 0.9800 . ?
C54B H54B 0.9800 . ?
C54B H54C 0.9800 . ?
C46B H46A 0.9900 . ?
C46B H46B 0.9900 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B H48A 0.9900 . ?
C48B H48B 0.9900 . ?
C48B C50B 1.454(19) . ?
C48B C49B 1.469(15) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.71(3) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C40B H40A 0.9900 . ?
C40B H40B 0.9900 . ?
Cl1A C6A' 1.674(9) . ?
O1A' C1A' 1.202(19) . ?
C1A' C2A' 1.502(16) . ?
C2A' C3A' 1.3900 . ?
C2A' C8A' 1.3900 . ?
C3A' H3A' 0.9500 . ?
C3A' C4A' 1.3900 . ?
C4A' H4A' 0.9500 . ?
C4A' C5A' 1.3900 . ?
C5A' H5A' 0.9500 . ?
C5A' C6A' 1.3900 . ?
C6A' C8A' 1.3900 . ?
C8A' H8A' 0.9500 . ?
C63B H63A 0.9900 . ?
C63B H63B 0.9900 . ?
C63B C64B 1.478(19) . ?
C64B H64A 0.9900 . ?
C64B H64B 0.9900 . ?
C64B C65B 1.50(2) . ?
C65B H65A 0.9801 . ?
C65B H65B 0.9798 . ?
C65B H65C 0.9799 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.645(19) . ?
C35B H35D 0.9900 . ?
C35B H35E 0.9900 . ?
C35B C36B 1.531(17) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.540(19) . ?
C37B H37E 0.9797 . ?
C37B H37F 0.9800 . ?
C37B H37G 0.9799 . ?
C41A H41D 0.9900 . ?
C41A H41E 0.9900 . ?
C41A C40A 1.513(15) . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C50B H50A 0.9800 . ?
C50B H50B 0.9800 . ?
C50B H50C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Cl1 C6B' 1.706(14) . ?
O1B' C1B' 1.24(4) . ?
C1B' C2B' 1.52(3) . ?
C2B' C3B' 1.3900 . ?
C2B' C7B' 1.3900 . ?
C3B' H3B' 0.9500 . ?
C3B' C4B' 1.3900 . ?
C4B' H4B' 0.9500 . ?
C4B' C5B' 1.3900 . ?
C5B' H5B' 0.9500 . ?
C5B' C6B' 1.3900 . ?
C6B' C7B' 1.3900 . ?
C7B' H7B' 0.9500 . ?
C60B H60A 0.9900 . ?
C60B H60B 0.9900 . ?
C60B C61B 1.521(16) . ?
C61B H61A 0.9900 . ?
C61B H61B 0.9900 . ?
C61B C62B 1.531(14) . ?
C62B H62A 0.9800 . ?
C62B H62B 0.9800 . ?
C62B H62C 0.9800 . ?
C30B H30A 0.9900 . ?
C30B H30B 0.9900 . ?
C30B C8 1.637(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C32B 1.58(2) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.583(19) . ?
C33B H33C 0.9801 . ?
C33B H33D 0.9801 . ?
C33B H33E 0.9800 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.518(15) . ?
C39A H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C49B H49A 0.9800 . ?
C49B H49B 0.9800 . ?
C49B H49C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Te1B O7B 169.4(3) . . ?
O1 Te1B C11B 99.1(3) . . ?
O1 Te1B C10B 91.7(3) . . ?
C11B Te1B O7B 87.1(3) . . ?
C11B Te1B C10B 81.5(4) . . ?
C10B Te1B O7B 80.7(3) . . ?
O1 Te1A O7A 170.6(2) . . ?
O1 Te1A C10A 92.5(3) . . ?
O1 Te1A C11A 97.2(3) . . ?
C10A Te1A O7A 80.4(2) . . ?
C11A Te1A O7A 88.0(3) . . ?
C11A Te1A C10A 81.8(3) . . ?
Te1A O1 Te1B 154.3(4) . . ?
C19B O7B Te1B 106.3(6) . . ?
C1A' O7A Te1A 113.0(8) . . ?
C1B' O7A Te1A 89.7(14) . . ?
C12A O4A C32A 116.9(9) . . ?
C13A O3A C36A 118.3(8) . . ?
C16A O2A C59B 116.9(8) . . ?
C17A O1A C55B 117.3(6) . . ?
C8A O6A C51B 117.1(6) . . ?
C9A O5A C46B 114.8(6) . . ?
C13B O3B C70 118.8(9) . . ?
C12B O4B C75 117.7(8) . . ?
C16B O2B C30B 127.3(12) . . ?
C34B O2B C16B 122.3(14) . . ?
C17B O1B C26B 118.8(7) . . ?
C8B O6B C38B 117.8(7) . . ?
C9B O5B C42B 118.3(9) . . ?
O1A C17A C16A 115.7(8) . . ?
C18A C17A O1A 126.2(7) . . ?
C18A C17A C16A 118.1(8) . . ?
C5A C15A H15A 119.3 . . ?
C16A C15A H15A 119.3 . . ?
C16A C15A C5A 121.5(8) . . ?
C15A C5A C6A 118.6(8) . . ?
C15A C5A C4A 121.3(7) . . ?
C6A C5A C4A 120.1(7) . . ?
C5A C6A C1A 120.5(7) . . ?
C18A C6A C5A 117.9(7) . . ?
C18A C6A C1A 121.6(6) . . ?
C17A C18A C6A 122.5(7) . . ?
C17A C18A H18A 118.8 . . ?
C6A C18A H18A 118.8 . . ?
C7A C1A C6A 125.2(7) . . ?
C2A C1A C6A 117.8(6) . . ?
C2A C1A C7A 117.0(7) . . ?
C1A C7A H7A 119.2 . . ?
C8A C7A C1A 121.5(7) . . ?
C8A C7A H7A 119.2 . . ?
O6A C8A C7A 125.8(7) . . ?
O6A C8A C9A 113.5(7) . . ?
C7A C8A C9A 120.7(7) . . ?
O5A C9A C8A 121.9(7) . . ?
C10A C9A O5A 120.5(7) . . ?
C10A C9A C8A 117.6(7) . . ?
C9A C10A Te1A 126.2(6) . . ?
C9A C10A C2A 122.2(7) . . ?
C2A C10A Te1A 111.6(5) . . ?
C1A C2A C10A 120.9(6) . . ?
C1A C2A C3A 122.3(7) . . ?
C10A C2A C3A 116.8(7) . . ?
C14A C4A C5A 126.0(8) . . ?
C3A C4A C5A 117.6(7) . . ?
C3A C4A C14A 116.4(8) . . ?
C4A C14A H14A 118.2 . . ?
C13A C14A C4A 123.7(9) . . ?
C13A C14A H14A 118.2 . . ?
O3A C13A C14A 125.7(10) . . ?
O3A C13A C12A 114.4(8) . . ?
C14A C13A C12A 120.0(8) . . ?
C3A C11A Te1A 111.8(6) . . ?
C12A C11A Te1A 126.1(7) . . ?
C12A C11A C3A 122.2(9) . . ?
C12B C11B Te1B 127.1(8) . . ?
C12B C11B C3B 121.1(9) . . ?
C3B C11B Te1B 111.7(6) . . ?
O4B C12B C11B 116.2(9) . . ?
O4B C12B C13B 124.5(8) . . ?
C11B C12B C13B 119.2(9) . . ?
O3B C13B C12B 117.7(10) . . ?
O3B C13B C14B 123.0(9) . . ?
C14B C13B C12B 119.3(9) . . ?
C3B C4B C5B 118.4(8) . . ?
C3B C4B C14B 117.5(10) . . ?
C14B C4B C5B 124.1(9) . . ?
C11B C3B C2B 118.0(8) . . ?
C4B C3B C11B 120.9(8) . . ?
C4B C3B C2B 121.1(9) . . ?
C15B C5B C4B 121.3(9) . . ?
C15B C5B C6B 118.7(10) . . ?
C6B C5B C4B 120.0(8) . . ?
C5B C15B H15B 119.1 . . ?
C16B C15B C5B 121.8(9) . . ?
C16B C15B H15B 119.1 . . ?
O2B C16B C15B 122.3(9) . . ?
O2B C16B C17B 118.0(10) . . ?
C15B C16B C17B 119.6(9) . . ?
C6B C18B H18B 119.5 . . ?
C17B C18B H18B 119.5 . . ?
C17B C18B C6B 120.9(9) . . ?
C5B C6B C1B 120.8(9) . . ?
C18B C6B C5B 118.9(8) . . ?
C18B C6B C1B 120.3(8) . . ?
C8B C7B H7B 119.1 . . ?
C8B C7B C1B 121.7(9) . . ?
C1B C7B H7B 119.1 . . ?
O6B C8B C7B 125.5(9) . . ?
O6B C8B C9B 114.0(8) . . ?
C7B C8B C9B 120.5(8) . . ?
C2B C10B Te1B 111.3(6) . . ?
C9B C10B Te1B 125.9(7) . . ?
C9B C10B C2B 122.7(9) . . ?
C10B C2B C3B 117.3(9) . . ?
C1B C2B C3B 122.4(8) . . ?
C1B C2B C10B 120.3(8) . . ?
H27A C27B H27B 107.7 . . ?
C28B C27B H27A 108.9 . . ?
C28B C27B H27B 108.9 . . ?
C28B C27B C26B 113.4(8) . . ?
C26B C27B H27A 108.9 . . ?
C26B C27B H27B 108.9 . . ?
C27B C28B H28A 110.1 . . ?
C27B C28B H28B 110.1 . . ?
C27B C28B C29B 108.0(10) . . ?
H28A C28B H28B 108.4 . . ?
C29B C28B H28A 110.1 . . ?
C29B C28B H28B 110.1 . . ?
O1A C55B H55A 110.1 . . ?
O1A C55B H55B 110.1 . . ?
O1A C55B C56B 108.1(6) . . ?
H55A C55B H55B 108.4 . . ?
C56B C55B H55A 110.1 . . ?
C56B C55B H55B 110.1 . . ?
C55B C56B H56A 109.2 . . ?
C55B C56B H56B 109.2 . . ?
C55B C56B C57B 112.2(7) . . ?
H56A C56B H56B 107.9 . . ?
C57B C56B H56A 109.2 . . ?
C57B C56B H56B 109.2 . . ?
C56B C57B H57A 108.9 . . ?
C56B C57B H57B 108.9 . . ?
C56B C57B C58B 113.4(8) . . ?
H57A C57B H57B 107.7 . . ?
C58B C57B H57A 108.9 . . ?
C58B C57B H57B 108.9 . . ?
O6A C51B H51A 110.1 . . ?
O6A C51B H51B 110.1 . . ?
O6A C51B C52B 107.9(7) . . ?
H51A C51B H51B 108.4 . . ?
C52B C51B H51A 110.1 . . ?
C52B C51B H51B 110.1 . . ?
C51B C52B H52A 109.3 . . ?
C51B C52B H52B 109.3 . . ?
H52A C52B H52B 108.0 . . ?
C53B C52B C51B 111.5(8) . . ?
C53B C52B H52A 109.3 . . ?
C53B C52B H52B 109.3 . . ?
H47A C47B H47B 108.0 . . ?
C46B C47B H47A 109.3 . . ?
C46B C47B H47B 109.3 . . ?
C48B C47B H47A 109.3 . . ?
C48B C47B H47B 109.3 . . ?
C48B C47B C46B 111.5(9) . . ?
O4A C32A H32A 110.0 . . ?
O4A C32A H32B 110.0 . . ?
O4A C32A C33A 108.3(14) . . ?
H32A C32A H32B 108.4 . . ?
C33A C32A H32A 110.0 . . ?
C33A C32A H32B 110.0 . . ?
C32A C33A H33A 108.8 . . ?
C32A C33A H33B 108.8 . . ?
H33A C33A H33B 107.7 . . ?
C34A C33A C32A 113.9(15) . . ?
C34A C33A H33A 108.8 . . ?
C34A C33A H33B 108.8 . . ?
O6B C38B H38A 110.3 . . ?
O6B C38B H38B 110.3 . . ?
O6B C38B C39B 107.1(8) . . ?
H38A C38B H38B 108.6 . . ?
C39B C38B H38A 110.3 . . ?
C39B C38B H38B 110.3 . . ?
C38B C39B H39A 109.6 . . ?
C38B C39B H39B 109.6 . . ?
C38B C39B C40B 110.3(9) . . ?
H39A C39B H39B 108.1 . . ?
C40B C39B H39A 109.6 . . ?
C40B C39B H39B 109.6 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C40B C41B H41A 109.5 . . ?
C40B C41B H41B 109.5 . . ?
C40B C41B H41C 109.5 . . ?
O7B C19B C20B 116.3(9) . . ?
O8B C19B O7B 126.2(10) . . ?
O8B C19B C20B 117.4(11) . . ?
C25B C20B C19B 119.2(9) . . ?
C21B C20B C19B 120.9(11) . . ?
C21B C20B C25B 119.9(10) . . ?
C20B C25B H25B 119.4 . . ?
C20B C25B C24B 121.3(11) . . ?
C24B C25B H25B 119.4 . . ?
C25B C24B H24B 121.3 . . ?
C23B C24B C25B 117.4(13) . . ?
C23B C24B H24B 121.3 . . ?
C24B C23B H23B 119.5 . . ?
C22B C23B C24B 121.1(11) . . ?
C22B C23B H23B 119.5 . . ?
C23B C22B Cl1B 118.8(10) . . ?
C21B C22B Cl1B 121.0(11) . . ?
C21B C22B C23B 120.2(10) . . ?
C20B C21B C22B 120.1(11) . . ?
C20B C21B H21B 119.9 . . ?
C22B C21B H21B 119.9 . . ?
O3A C36A H36A 110.9 . . ?
O3A C36A H36B 110.9 . . ?
O3A C36A C37A 104.3(10) . . ?
H36A C36A H36B 108.9 . . ?
C37A C36A H36A 110.9 . . ?
C37A C36A H36B 110.9 . . ?
C36A C37A H37A 108.7 . . ?
C36A C37A H37B 108.7 . . ?
C36A C37A H37C 109.5 . . ?
C36A C37A H37D 109.5 . . ?
H37A C37A H37B 107.6 . . ?
H37C C37A H37D 108.1 . . ?
C41A C37A C36A 114.3(13) . . ?
C41A C37A H37A 108.7 . . ?
C41A C37A H37B 108.7 . . ?
C38A C37A C36A 110.6(12) . . ?
C38A C37A H37C 109.5 . . ?
C38A C37A H37D 109.5 . . ?
O3B C70 H70A 108.9 . . ?
O3B C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C71 C70 O3B 113.2(11) . . ?
C71 C70 H70A 108.9 . . ?
C71 C70 H70B 108.9 . . ?
C70 C71 H71A 108.5 . . ?
C70 C71 H71B 108.5 . . ?
C70 C71 C72 115.2(12) . . ?
H71A C71 H71B 107.5 . . ?
C72 C71 H71A 108.5 . . ?
C72 C71 H71B 108.5 . . ?
C71 C72 H72A 110.0 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.3 . . ?
C73 C72 C71 108.7(12) . . ?
C73 C72 H72A 110.0 . . ?
C73 C72 H72B 110.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C76 C74 H74A 109.5 . . ?
C76 C74 H74B 109.5 . . ?
C76 C74 C75 110.9(10) . . ?
O4B C75 C74 107.1(9) . . ?
O4B C75 H75A 110.3 . . ?
O4B C75 H75B 110.3 . . ?
C74 C75 H75A 110.3 . . ?
C74 C75 H75B 110.3 . . ?
H75A C75 H75B 108.6 . . ?
C74 C76 H76A 106.5 . . ?
C74 C76 H76B 106.5 . . ?
C74 C76 H76C 107.9 . . ?
C74 C76 H76D 107.9 . . ?
H76A C76 H76B 106.5 . . ?
H76C C76 H76D 107.2 . . ?
C6 C76 C74 123.3(18) . . ?
C6 C76 H76A 106.5 . . ?
C6 C76 H76B 106.5 . . ?
C22 C76 C74 117.8(16) . . ?
C22 C76 H76C 107.9 . . ?
C22 C76 H76D 107.9 . . ?
O5B C42B H42A 109.0 . . ?
O5B C42B H42B 109.0 . . ?
O5B C42B C43B 113.0(10) . . ?
H42A C42B H42B 107.8 . . ?
C43B C42B H42A 109.0 . . ?
C43B C42B H42B 109.0 . . ?
C42B C43B H43A 106.4 . . ?
C42B C43B H43B 106.4 . . ?
H43A C43B H43B 106.5 . . ?
C44B C43B C42B 123.7(14) . . ?
C44B C43B H43A 106.4 . . ?
C44B C43B H43B 106.4 . . ?
C43B C44B H44A 107.1 . . ?
C43B C44B H44B 107.1 . . ?
C43B C44B C45B 120.9(15) . . ?
H44A C44B H44B 106.8 . . ?
C45B C44B H44A 107.1 . . ?
C45B C44B H44B 107.1 . . ?
C44B C45B H45A 109.5 . . ?
C44B C45B H45B 109.5 . . ?
C44B C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C4A C3A C2A 121.5(7) . . ?
C4A C3A C11A 120.6(7) . . ?
C11A C3A C2A 117.9(8) . . ?
O4A C12A C13A 124.6(7) . . ?
O4A C12A C11A 117.7(9) . . ?
C11A C12A C13A 117.2(8) . . ?
O2A C16A C17A 113.1(8) . . ?
C15A C16A O2A 125.5(8) . . ?
C15A C16A C17A 121.3(9) . . ?
C13B C14B C4B 121.9(10) . . ?
C13B C14B H14B 119.1 . . ?
C4B C14B H14B 119.1 . . ?
O1B C17B C16B 114.2(8) . . ?
O1B C17B C18B 125.9(9) . . ?
C18B C17B C16B 119.9(10) . . ?
C7B C1B C6B 125.3(9) . . ?
C2B C1B C6B 117.3(8) . . ?
C2B C1B C7B 117.4(8) . . ?
O5B C9B C8B 122.8(8) . . ?
C10B C9B O5B 119.7(9) . . ?
C10B C9B C8B 117.4(8) . . ?
O1B C26B C27B 107.8(7) . . ?
O1B C26B H26A 110.1 . . ?
O1B C26B H26B 110.1 . . ?
C27B C26B H26A 110.1 . . ?
C27B C26B H26B 110.1 . . ?
H26A C26B H26B 108.5 . . ?
C28B C29B H29A 109.5 . . ?
C28B C29B H29B 109.5 . . ?
C28B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
O2A C59B H59A 111.4 . . ?
O2A C59B H59B 111.4 . . ?
O2A C59B H59C 110.0 . . ?
O2A C59B H59D 110.0 . . ?
O2A C59B C63B 102.0(16) . . ?
O2A C59B C60B 108.3(12) . . ?
H59A C59B H59B 109.2 . . ?
H59C C59B H59D 108.4 . . ?
C63B C59B H59A 111.4 . . ?
C63B C59B H59B 111.4 . . ?
C60B C59B H59C 110.0 . . ?
C60B C59B H59D 110.0 . . ?
C57B C58B H58A 109.5 . . ?
C57B C58B H58B 109.5 . . ?
C57B C58B H58C 109.5 . . ?
H58A C58B H58B 109.5 . . ?
H58A C58B H58C 109.5 . . ?
H58B C58B H58C 109.5 . . ?
C52B C53B H53A 108.8 . . ?
C52B C53B H53B 108.8 . . ?
C52B C53B C54B 113.9(10) . . ?
H53A C53B H53B 107.7 . . ?
C54B C53B H53A 108.8 . . ?
C54B C53B H53B 108.8 . . ?
C53B C54B H54A 109.5 . . ?
C53B C54B H54B 109.5 . . ?
C53B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
O5A C46B C47B 107.8(7) . . ?
O5A C46B H46A 110.1 . . ?
O5A C46B H46B 110.1 . . ?
C47B C46B H46A 110.1 . . ?
C47B C46B H46B 110.1 . . ?
H46A C46B H46B 108.5 . . ?
C47B C48B H48C 108.0 . . ?
C47B C48B H48D 108.0 . . ?
C47B C48B H48A 104.4 . . ?
C47B C48B H48B 104.4 . . ?
H48C C48B H48D 107.2 . . ?
H48A C48B H48B 105.6 . . ?
C50B C48B C47B 131(2) . . ?
C50B C48B H48A 104.4 . . ?
C50B C48B H48B 104.4 . . ?
C49B C48B C47B 117.3(13) . . ?
C49B C48B H48C 108.0 . . ?
C49B C48B H48D 108.0 . . ?
C33A C34A H34A 111.3 . . ?
C33A C34A H34B 111.3 . . ?
C33A C34A C35A 102.2(18) . . ?
H34A C34A H34B 109.2 . . ?
C35A C34A H34A 111.3 . . ?
C35A C34A H34B 111.3 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C39B C40B C41B 111.3(10) . . ?
C39B C40B H40A 109.4 . . ?
C39B C40B H40B 109.4 . . ?
C41B C40B H40A 109.4 . . ?
C41B C40B H40B 109.4 . . ?
H40A C40B H40B 108.0 . . ?
O7A C1A' C2A' 121.0(12) . . ?
O1A' C1A' O7A 119.4(14) . . ?
O1A' C1A' C2A' 119.6(15) . . ?
C3A' C2A' C1A' 122.7(8) . . ?
C3A' C2A' C8A' 120.0 . . ?
C8A' C2A' C1A' 117.3(8) . . ?
C2A' C3A' H3A' 120.0 . . ?
C4A' C3A' C2A' 120.0 . . ?
C4A' C3A' H3A' 120.0 . . ?
C3A' C4A' H4A' 120.0 . . ?
C3A' C4A' C5A' 120.0 . . ?
C5A' C4A' H4A' 120.0 . . ?
C4A' C5A' H5A' 120.0 . . ?
C6A' C5A' C4A' 120.0 . . ?
C6A' C5A' H5A' 120.0 . . ?
C5A' C6A' Cl1A 118.1(7) . . ?
C8A' C6A' Cl1A 121.9(7) . . ?
C8A' C6A' C5A' 120.0 . . ?
C2A' C8A' H8A' 120.0 . . ?
C6A' C8A' C2A' 120.0 . . ?
C6A' C8A' H8A' 120.0 . . ?
C59B C63B H63A 111.6 . . ?
C59B C63B H63B 111.6 . . ?
H63A C63B H63B 109.4 . . ?
C64B C63B C59B 101(2) . . ?
C64B C63B H63A 111.6 . . ?
C64B C63B H63B 111.6 . . ?
C63B C64B H64A 109.1 . . ?
C63B C64B H64B 109.1 . . ?
C63B C64B C65B 113(2) . . ?
H64A C64B H64B 107.8 . . ?
C65B C64B H64A 109.1 . . ?
C65B C64B H64B 109.1 . . ?
C64B C65B H65A 109.4 . . ?
C64B C65B H65B 110.1 . . ?
C64B C65B H65C 108.9 . . ?
H65A C65B H65B 109.5 . . ?
H65A C65B H65C 109.5 . . ?
H65B C65B H65C 109.5 . . ?
O2B C34B H34C 114.8 . . ?
O2B C34B H34D 114.8 . . ?
O2B C34B C35B 83.0(19) . . ?
H34C C34B H34D 111.9 . . ?
C35B C34B H34C 114.8 . . ?
C35B C34B H34D 114.8 . . ?
C34B C35B H35D 107.4 . . ?
C34B C35B H35E 107.4 . . ?
H35D C35B H35E 106.9 . . ?
C36B C35B C34B 120(3) . . ?
C36B C35B H35D 107.4 . . ?
C36B C35B H35E 107.4 . . ?
C35B C36B H36C 109.1 . . ?
C35B C36B H36D 109.1 . . ?
C35B C36B C37B 112.4(18) . . ?
H36C C36B H36D 107.9 . . ?
C37B C36B H36C 109.1 . . ?
C37B C36B H36D 109.1 . . ?
C36B C37B H37E 109.8 . . ?
C36B C37B H37F 109.4 . . ?
C36B C37B H37G 109.2 . . ?
H37E C37B H37F 109.5 . . ?
H37E C37B H37G 109.5 . . ?
H37F C37B H37G 109.5 . . ?
C37A C41A H41D 109.5 . . ?
C37A C41A H41E 109.5 . . ?
C37A C41A C40A 110.9(15) . . ?
H41D C41A H41E 108.0 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C41A C40A H40C 109.5 . . ?
C41A C40A H40D 109.5 . . ?
C41A C40A H40E 109.5 . . ?
H40C C40A H40D 109.5 . . ?
H40C C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C48B C50B H50A 109.5 . . ?
C48B C50B H50B 109.5 . . ?
C48B C50B H50C 109.5 . . ?
H50A C50B H50B 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50B C50B H50C 109.5 . . ?
C76 C6 H6A 109.5 . . ?
C76 C6 H6B 109.5 . . ?
C76 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7A C1B' C2B' 109(2) . . ?
O1B' C1B' O7A 134(2) . . ?
O1B' C1B' C2B' 117(3) . . ?
C3B' C2B' C1B' 121.3(15) . . ?
C3B' C2B' C7B' 120.0 . . ?
C7B' C2B' C1B' 118.7(15) . . ?
C2B' C3B' H3B' 120.0 . . ?
C4B' C3B' C2B' 120.0 . . ?
C4B' C3B' H3B' 120.0 . . ?
C3B' C4B' H4B' 120.0 . . ?
C3B' C4B' C5B' 120.0 . . ?
C5B' C4B' H4B' 120.0 . . ?
C4B' C5B' H5B' 120.0 . . ?
C6B' C5B' C4B' 120.0 . . ?
C6B' C5B' H5B' 120.0 . . ?
C5B' C6B' Cl1 121.3(11) . . ?
C5B' C6B' C7B' 120.0 . . ?
C7B' C6B' Cl1 118.7(11) . . ?
C2B' C7B' H7B' 120.0 . . ?
C6B' C7B' C2B' 120.0 . . ?
C6B' C7B' H7B' 120.0 . . ?
C59B C60B H60A 109.3 . . ?
C59B C60B H60B 109.3 . . ?
C59B C60B C61B 111.4(14) . . ?
H60A C60B H60B 108.0 . . ?
C61B C60B H60A 109.3 . . ?
C61B C60B H60B 109.3 . . ?
C60B C61B H61A 110.8 . . ?
C60B C61B H61B 110.8 . . ?
C60B C61B C62B 104.8(16) . . ?
H61A C61B H61B 108.9 . . ?
C62B C61B H61A 110.8 . . ?
C62B C61B H61B 110.8 . . ?
C61B C62B H62A 109.5 . . ?
C61B C62B H62B 109.5 . . ?
C61B C62B H62C 109.5 . . ?
H62A C62B H62B 109.5 . . ?
H62A C62B H62C 109.5 . . ?
H62B C62B H62C 109.5 . . ?
O2B C30B H30A 110.1 . . ?
O2B C30B H30B 110.1 . . ?
O2B C30B C8 108.1(17) . . ?
H30A C30B H30B 108.4 . . ?
C8 C30B H30A 110.1 . . ?
C8 C30B H30B 110.1 . . ?
C30B C8 H8A 110.2 . . ?
C30B C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C32B C8 C30B 107(2) . . ?
C32B C8 H8A 110.2 . . ?
C32B C8 H8B 110.2 . . ?
C8 C32B H32C 107.3 . . ?
C8 C32B H32D 107.3 . . ?
C8 C32B C33B 120(3) . . ?
H32C C32B H32D 106.9 . . ?
C33B C32B H32C 107.3 . . ?
C33B C32B H32D 107.3 . . ?
C32B C33B H33C 112.9 . . ?
C32B C33B H33D 107.3 . . ?
C32B C33B H33E 108.1 . . ?
H33C C33B H33D 109.5 . . ?
H33C C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C37A C38A H38C 106.4 . . ?
C37A C38A H38D 106.4 . . ?
C37A C38A C39A 124(2) . . ?
H38C C38A H38D 106.5 . . ?
C39A C38A H38C 106.4 . . ?
C39A C38A H38D 106.4 . . ?
C38A C39A H39C 109.5 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39C C39A H39D 109.5 . . ?
H39C C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C48B C49B H49A 109.5 . . ?
C48B C49B H49B 109.5 . . ?
C48B C49B H49C 109.5 . . ?
H49A C49B H49B 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
C76 C22 H22A 109.5 . . ?
C76 C22 H22B 109.5 . . ?
C76 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1B O7B C19B O8B 10.8(12) . . . . ?
Te1B O7B C19B C20B -167.1(6) . . . . ?
Te1B C11B C12B O4B 11.3(12) . . . . ?
Te1B C11B C12B C13B -173.2(7) . . . . ?
Te1B C11B C3B C4B 175.7(7) . . . . ?
Te1B C11B C3B C2B -4.9(10) . . . . ?
Te1B C10B C2B C3B 3.3(10) . . . . ?
Te1B C10B C2B C1B -177.7(6) . . . . ?
Te1B C10B C9B O5B 2.2(12) . . . . ?
Te1B C10B C9B C8B 177.6(6) . . . . ?
Te1A O7A C1A' O1A' 13(2) . . . . ?
Te1A O7A C1A' C2A' -165.1(12) . . . . ?
Te1A O7A C1B' O1B' 7(4) . . . . ?
Te1A O7A C1B' C2B' -170(2) . . . . ?
Te1A C10A C2A C1A -178.9(5) . . . . ?
Te1A C10A C2A C3A 3.2(8) . . . . ?
Te1A C11A C3A C2A -2.8(9) . . . . ?
Te1A C11A C3A C4A 178.5(6) . . . . ?
Te1A C11A C12A O4A 8.1(13) . . . . ?
Te1A C11A C12A C13A -179.2(7) . . . . ?
Cl1B C22B C21B C20B -179.8(8) . . . . ?
O7B C19B C20B C25B -176.4(9) . . . . ?
O7B C19B C20B C21B 2.8(13) . . . . ?
O8B C19B C20B C25B 5.5(14) . . . . ?
O8B C19B C20B C21B -175.4(9) . . . . ?
O7A C1A' C2A' C3A' 0(2) . . . . ?
O7A C1A' C2A' C8A' 178.4(13) . . . . ?
O7A C1B' C2B' C3B' 4(3) . . . . ?
O7A C1B' C2B' C7B' -173(2) . . . . ?
O4A C32A C33A C34A -82(2) . . . . ?
O3A C13A C12A O4A -6.9(15) . . . . ?
O3A C13A C12A C11A -179.0(8) . . . . ?
O3A C36A C37A C41A -150.2(14) . . . . ?
O3A C36A C37A C38A -93.3(16) . . . . ?
O2A C59B C63B C64B -83(3) . . . . ?
O2A C59B C60B C61B 178.9(16) . . . . ?
O1A C17A C18A C6A -178.7(7) . . . . ?
O1A C17A C16A O2A -1.7(12) . . . . ?
O1A C17A C16A C15A 175.9(8) . . . . ?
O1A C55B C56B C57B 176.6(7) . . . . ?
O6A C8A C9A O5A -4.0(9) . . . . ?
O6A C8A C9A C10A 179.5(6) . . . . ?
O6A C51B C52B C53B 177.7(7) . . . . ?
O5A C9A C10A Te1A 4.5(9) . . . . ?
O5A C9A C10A C2A -178.1(6) . . . . ?
O3B C13B C14B C4B 179.4(8) . . . . ?
O3B C70 C71 C72 176.6(10) . . . . ?
O4B C12B C13B O3B -6.7(14) . . . . ?
O4B C12B C13B C14B 172.5(8) . . . . ?
O2B C16B C17B O1B 4.9(15) . . . . ?
O2B C16B C17B C18B -175.1(10) . . . . ?
O2B C34B C35B C36B -84(3) . . . . ?
O2B C30B C8 C32B -18(4) . . . . ?
O6B C8B C9B O5B -3.1(13) . . . . ?
O6B C8B C9B C10B -178.4(8) . . . . ?
O6B C38B C39B C40B 178.9(9) . . . . ?
O5B C42B C43B C44B 54(2) . . . . ?
C17A O1A C55B C56B 176.0(7) . . . . ?
C15A C5A C6A C18A -1.9(11) . . . . ?
C15A C5A C6A C1A 179.2(7) . . . . ?
C15A C5A C4A C14A -3.7(13) . . . . ?
C15A C5A C4A C3A 177.2(8) . . . . ?
C5A C15A C16A O2A -178.8(9) . . . . ?
C5A C15A C16A C17A 3.9(15) . . . . ?
C5A C6A C18A C17A 1.4(10) . . . . ?
C5A C6A C1A C7A -175.1(6) . . . . ?
C5A C6A C1A C2A 4.9(10) . . . . ?
C5A C4A C14A C13A 179.6(9) . . . . ?
C5A C4A C3A C2A 2.2(11) . . . . ?
C5A C4A C3A C11A -179.1(7) . . . . ?
C6A C5A C4A C14A 177.8(8) . . . . ?
C6A C5A C4A C3A -1.3(11) . . . . ?
C6A C1A C7A C8A 178.8(6) . . . . ?
C6A C1A C2A C10A 178.1(6) . . . . ?
C6A C1A C2A C3A -4.1(10) . . . . ?
C18A C17A C16A O2A 178.0(8) . . . . ?
C18A C17A C16A C15A -4.3(14) . . . . ?
C18A C6A C1A C7A 6.1(10) . . . . ?
C18A C6A C1A C2A -173.9(6) . . . . ?
C1A C6A C18A C17A -179.7(7) . . . . ?
C1A C7A C8A O6A -178.3(6) . . . . ?
C1A C7A C8A C9A 2.9(10) . . . . ?
C1A C2A C3A C4A 0.6(11) . . . . ?
C1A C2A C3A C11A -178.2(7) . . . . ?
C7A C1A C2A C10A -1.9(10) . . . . ?
C7A C1A C2A C3A 175.9(6) . . . . ?
C7A C8A C9A O5A 174.9(6) . . . . ?
C7A C8A C9A C10A -1.5(10) . . . . ?
C8A O6A C51B C52B -179.3(6) . . . . ?
C8A C9A C10A Te1A -179.0(5) . . . . ?
C8A C9A C10A C2A -1.6(10) . . . . ?
C9A O5A C46B C47B -165.7(7) . . . . ?
C9A C10A C2A C1A 3.3(10) . . . . ?
C9A C10A C2A C3A -174.6(6) . . . . ?
C10A C2A C3A C4A 178.4(7) . . . . ?
C10A C2A C3A C11A -0.3(10) . . . . ?
C2A C1A C7A C8A -1.1(10) . . . . ?
C4A C5A C6A C18A 176.6(7) . . . . ?
C4A C5A C6A C1A -2.2(11) . . . . ?
C4A C14A C13A O3A 179.2(9) . . . . ?
C4A C14A C13A C12A 0.6(15) . . . . ?
C14A C4A C3A C2A -177.0(7) . . . . ?
C14A C4A C3A C11A 1.7(12) . . . . ?
C14A C13A C12A O4A 171.8(10) . . . . ?
C14A C13A C12A C11A -0.2(15) . . . . ?
C13A O3A C36A C37A 175.9(9) . . . . ?
C11B C12B C13B O3B 178.2(8) . . . . ?
C11B C12B C13B C14B -2.6(14) . . . . ?
C11B C3B C2B C10B 1.1(12) . . . . ?
C11B C3B C2B C1B -177.9(8) . . . . ?
C12B O4B C75 C74 161.0(8) . . . . ?
C12B C11B C3B C4B -1.1(14) . . . . ?
C12B C11B C3B C2B 178.2(8) . . . . ?
C12B C13B C14B C4B 0.2(14) . . . . ?
C13B O3B C70 C71 174.0(9) . . . . ?
C4B C3B C2B C10B -179.6(8) . . . . ?
C4B C3B C2B C1B 1.4(13) . . . . ?
C4B C5B C15B C16B -179.4(10) . . . . ?
C4B C5B C6B C18B 179.7(9) . . . . ?
C4B C5B C6B C1B 0.3(14) . . . . ?
C3B C11B C12B O4B -172.4(8) . . . . ?
C3B C11B C12B C13B 3.1(13) . . . . ?
C3B C4B C5B C15B 178.1(9) . . . . ?
C3B C4B C5B C6B -1.2(14) . . . . ?
C3B C4B C14B C13B 1.7(14) . . . . ?
C3B C2B C1B C6B -2.3(13) . . . . ?
C3B C2B C1B C7B 178.6(8) . . . . ?
C5B C4B C3B C11B 179.8(8) . . . . ?
C5B C4B C3B C2B 0.4(13) . . . . ?
C5B C4B C14B C13B -179.4(9) . . . . ?
C5B C15B C16B O2B 175.5(10) . . . . ?
C5B C15B C16B C17B -0.7(17) . . . . ?
C5B C6B C1B C7B -179.6(9) . . . . ?
C5B C6B C1B C2B 1.5(13) . . . . ?
C15B C5B C6B C18B 0.3(14) . . . . ?
C15B C5B C6B C1B -179.1(9) . . . . ?
C15B C16B C17B O1B -178.7(9) . . . . ?
C15B C16B C17B C18B 1.3(16) . . . . ?
C16B O2B C34B C35B -165.7(16) . . . . ?
C16B O2B C30B C8 165.9(19) . . . . ?
C18B C6B C1B C7B 1.1(14) . . . . ?
C18B C6B C1B C2B -177.9(8) . . . . ?
C6B C5B C15B C16B -0.1(15) . . . . ?
C6B C18B C17B O1B 178.9(9) . . . . ?
C6B C18B C17B C16B -1.1(15) . . . . ?
C7B C8B C9B O5B 174.9(8) . . . . ?
C7B C8B C9B C10B -0.4(14) . . . . ?
C8B O6B C38B C39B -172.9(8) . . . . ?
C8B C7B C1B C6B -178.2(9) . . . . ?
C8B C7B C1B C2B 0.8(13) . . . . ?
C10B C2B C1B C6B 178.7(8) . . . . ?
C10B C2B C1B C7B -0.4(13) . . . . ?
C2B C10B C9B O5B -174.6(8) . . . . ?
C2B C10B C9B C8B 0.9(14) . . . . ?
C28B C27B C26B O1B 66.1(12) . . . . ?
C55B O1A C17A C18A 3.7(12) . . . . ?
C55B O1A C17A C16A -176.6(7) . . . . ?
C55B C56B C57B C58B 179.5(9) . . . . ?
C51B O6A C8A C7A 2.1(10) . . . . ?
C51B O6A C8A C9A -178.9(6) . . . . ?
C51B C52B C53B C54B -175.6(9) . . . . ?
C32A O4A C12A C13A 59.9(13) . . . . ?
C32A O4A C12A C11A -128.1(10) . . . . ?
C32A C33A C34A C35A 178(2) . . . . ?
C38B O6B C8B C7B 2.1(14) . . . . ?
C38B O6B C8B C9B 179.9(8) . . . . ?
C38B C39B C40B C41B -176.9(11) . . . . ?
C19B C20B C25B C24B 178.9(10) . . . . ?
C19B C20B C21B C22B -178.9(9) . . . . ?
C20B C25B C24B C23B -0.3(17) . . . . ?
C25B C20B C21B C22B 0.2(14) . . . . ?
C25B C24B C23B C22B 0.8(18) . . . . ?
C24B C23B C22B Cl1B 179.3(9) . . . . ?
C24B C23B C22B C21B -0.9(18) . . . . ?
C23B C22B C21B C20B 0.4(16) . . . . ?
C21B C20B C25B C24B -0.2(16) . . . . ?
C36A O3A C13A C14A 5.4(15) . . . . ?
C36A O3A C13A C12A -176.0(9) . . . . ?
C36A C37A C41A C40A 68(2) . . . . ?
C36A C37A C38A C39A -139(3) . . . . ?
C70 O3B C13B C12B -178.0(9) . . . . ?
C70 O3B C13B C14B 2.8(13) . . . . ?
C70 C71 C72 C73 -177.6(12) . . . . ?
C75 O4B C12B C11B -138.4(9) . . . . ?
C75 O4B C12B C13B 46.3(13) . . . . ?
C75 C74 C76 C6 54(3) . . . . ?
C75 C74 C76 C22 175(2) . . . . ?
C76 C74 C75 O4B 177.2(10) . . . . ?
C42B O5B C9B C8B 63.6(11) . . . . ?
C42B O5B C9B C10B -121.2(10) . . . . ?
C42B C43B C44B C45B -177.2(15) . . . . ?
C3A C4A C14A C13A -1.3(13) . . . . ?
C3A C11A C12A O4A -172.0(8) . . . . ?
C3A C11A C12A C13A 0.7(14) . . . . ?
C12A O4A C32A C33A 174.1(10) . . . . ?
C12A C11A C3A C2A 177.3(8) . . . . ?
C12A C11A C3A C4A -1.5(13) . . . . ?
C16A O2A C59B C63B 152.0(14) . . . . ?
C16A O2A C59B C60B -162.9(15) . . . . ?
C16A C17A C18A C6A 1.6(12) . . . . ?
C16A C15A C5A C6A -0.7(13) . . . . ?
C16A C15A C5A C4A -179.2(8) . . . . ?
C14B C4B C3B C11B -1.3(13) . . . . ?
C14B C4B C3B C2B 179.4(8) . . . . ?
C14B C4B C5B C15B -0.8(15) . . . . ?
C14B C4B C5B C6B 179.9(9) . . . . ?
C17B O1B C26B C27B -178.9(8) . . . . ?
C17B C18B C6B C5B 0.3(14) . . . . ?
C17B C18B C6B C1B 179.7(9) . . . . ?
C1B C7B C8B O6B 177.3(8) . . . . ?
C1B C7B C8B C9B -0.4(14) . . . . ?
C9B O5B C42B C43B 109.9(12) . . . . ?
C9B C10B C2B C3B -179.5(8) . . . . ?
C9B C10B C2B C1B -0.5(14) . . . . ?
C26B O1B C17B C16B -179.5(9) . . . . ?
C26B O1B C17B C18B 0.4(15) . . . . ?
C26B C27B C28B C29B -168.8(11) . . . . ?
C59B O2A C16A C17A 175.2(10) . . . . ?
C59B O2A C16A C15A -2.3(16) . . . . ?
C59B C63B C64B C65B -129(5) . . . . ?
C59B C60B C61B C62B 70(3) . . . . ?
C46B O5A C9A C8A 80.8(8) . . . . ?
C46B O5A C9A C10A -102.9(8) . . . . ?
C46B C47B C48B C50B 100(3) . . . . ?
C46B C47B C48B C49B 163.8(17) . . . . ?
C48B C47B C46B O5A 73.9(12) . . . . ?
Cl1A C6A' C8A' C2A' -178.8(11) . . . . ?
O1A' C1A' C2A' C3A' -177.9(14) . . . . ?
O1A' C1A' C2A' C8A' 0(2) . . . . ?
C1A' C2A' C3A' C4A' 178.0(13) . . . . ?
C1A' C2A' C8A' C6A' -178.1(12) . . . . ?
C2A' C3A' C4A' C5A' 0.0 . . . . ?
C3A' C2A' C8A' C6A' 0.0 . . . . ?
C3A' C4A' C5A' C6A' 0.0 . . . . ?
C4A' C5A' C6A' Cl1A 178.8(10) . . . . ?
C4A' C5A' C6A' C8A' 0.0 . . . . ?
C5A' C6A' C8A' C2A' 0.0 . . . . ?
C8A' C2A' C3A' C4A' 0.0 . . . . ?
C34B O2B C16B C15B 102(2) . . . . ?
C34B O2B C16B C17B -81(2) . . . . ?
C34B C35B C36B C37B 131(3) . . . . ?
Cl1 C6B' C7B' C2B' -179.6(17) . . . . ?
O1B' C1B' C2B' C3B' -174(2) . . . . ?
O1B' C1B' C2B' C7B' 9(4) . . . . ?
C1B' C2B' C3B' C4B' -178(2) . . . . ?
C1B' C2B' C7B' C6B' 178(2) . . . . ?
C2B' C3B' C4B' C5B' 0.0 . . . . ?
C3B' C2B' C7B' C6B' 0.0 . . . . ?
C3B' C4B' C5B' C6B' 0.0 . . . . ?
C4B' C5B' C6B' Cl1 179.6(17) . . . . ?
C4B' C5B' C6B' C7B' 0.0 . . . . ?
C5B' C6B' C7B' C2B' 0.0 . . . . ?
C7B' C2B' C3B' C4B' 0.0 . . . . ?
C30B O2B C16B C15B 16(3) . . . . ?
C30B O2B C16B C17B -167(2) . . . . ?
C30B C8 C32B C33B -124(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_04074teoxo_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2035868'
loop_
_audit_author_name
_audit_author_address
Wang
;Lanzhou University
China
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Te-Ox
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H116 O16 Te2'
_chemical_formula_sum            'C84 H116 O16 Te2'
_chemical_formula_weight         1636.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.1328(11)
_cell_length_b                   20.3253(7)
_cell_length_c                   29.5440(8)
_cell_angle_alpha                90
_cell_angle_beta                 136.4590(10)
_cell_angle_gamma                90
_cell_volume                     16187.7(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.308
_cell_measurement_theta_min      2.260
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0895 before and 0.0589 after correction. The Ratio of minimum to maximum transmission is 0.8768. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            54345
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11739
_reflns_number_total             16140
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         16140
_refine_ls_number_restraints     1002
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+24.1819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Others
 Fixed Sof: H75C(0.5) H75D(0.5) H75A(0.5) H75B(0.5) H31C(0.75) H31D(0.75)
 H31A(0.25) H31B(0.25) H78D(0.5) H78E(0.5) H78F(0.5) H78A(0.5) H78B(0.5)
 H78C(0.5) C33(0.75) H33A(0.75) H33B(0.75) C35(0.75) H35A(0.75) H35B(0.75)
 C76(0.5) H76A(0.5) H76B(0.5) H36D(0.75) H36E(0.75) H36F(0.75) H36A(0.25)
 H36B(0.25) H36C(0.25) C77(0.5) H77A(0.5) H77B(0.5) C79(0.5) H79A(0.5)
 H79B(0.5) C80(0.5) H80A(0.5) H80B(0.5) C32(0.25) H32A(0.25) H32B(0.25)
 C34(0.25) H34A(0.25) H34B(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C27(H27A,H27B), C4(H4A,H4B), C50(H50A,H50B), C41(H41A,H41B),
 C49(H49A,H49B), C28(H28A,H28B), C51(H51A,H51B), C3(H3A,H3B), C46(H46A,H46B),
 C81(H81A,H81B), C71(H71A,H71B), C5(H5A,H5B), C82(H82A,H82B), C67(H67A,H67B),
 C75(H75C,H75D), C75(H75A,H75B), C38(H38A,H38B), C68(H68A,H68B), C43(H43A,H43B),
  C42(H42A,H42B), C37(H37A,H37B), C83(H83A,H83B), C73(H73A,H73B), C39(H39A,
 H39B), C2(H2A,H2B), C29(H29A,H29B), C6(H6A,H6B), C69(H69A,H69B), C72(H72A,
 H72B), C31(H31C,H31D), C31(H31A,H31B), C47(H47A,H47B), C7(H7C,H7D), C33(H33A,
 H33B), C35(H35A,H35B), C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B),
 C80(H80A,H80B), C32(H32A,H32B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 C14B(H14B), C7A(H7A), C15B(H15B), C15A(H15A), C18B(H18B), C14A(H14A),
 C18A(H18A), C7B(H7B)
5.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C44(H44A,H44B,H44C), C84(H84A,H84B,H84C), C30(H30A,H30B,
 H30C), C1(H1A,H1B,H1C), C74(H74A,H74B,H74C), C40(H40A,H40B,H40C), C48(H48A,
 H48B,H48C), C78(H78D,H78E,H78F), C78(H78A,H78B,H78C), C70(H70A,H70B,H70C),
 C8(H8A,H8B,H8C), C36(H36D,H36E,H36F), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1A Te 0.35579(2) 0.27240(2) 0.46353(2) 0.02293(6) Uani 1 1 d . U . . .
Te1B Te 0.40639(2) 0.30072(2) 0.41830(2) 0.02409(6) Uani 1 1 d . U . . .
O2AB O 0.40929(9) 0.24028(11) 0.47861(10) 0.0250(5) Uani 1 1 d . U . . .
O7A O 0.38213(8) 0.21326(11) 0.53850(10) 0.0239(5) Uani 1 1 d . U . . .
O7B O 0.38861(9) 0.37802(11) 0.36133(10) 0.0260(5) Uani 1 1 d . U . . .
O1AB O 0.35037(9) 0.32843(11) 0.39968(10) 0.0259(5) Uani 1 1 d . U . . .
O5A O 0.32014(8) 0.40824(11) 0.44756(10) 0.0247(5) Uani 1 1 d . U . . .
O4A O 0.42321(9) 0.09598(11) 0.59595(10) 0.0263(5) Uani 1 1 d . U . . .
O5B O 0.50807(9) 0.26206(11) 0.54098(11) 0.0286(6) Uani 1 1 d . U . . .
O3B O 0.29007(9) 0.56726(11) 0.27178(11) 0.0288(6) Uani 1 1 d . U . . .
O4B O 0.31213(9) 0.44934(12) 0.25644(10) 0.0287(6) Uani 1 1 d . U . . .
O1B O 0.55796(9) 0.67130(12) 0.68083(11) 0.0334(6) Uani 1 1 d . U . . .
O2A O 0.65366(9) 0.37947(11) 0.89841(10) 0.0293(6) Uani 1 1 d . U . . .
O6A O 0.36752(9) 0.52139(11) 0.52372(11) 0.0313(6) Uani 1 1 d . U . . .
O2B O 0.48274(9) 0.73480(11) 0.57896(11) 0.0329(6) Uani 1 1 d . U . . .
O6B O 0.58645(9) 0.32689(11) 0.65837(11) 0.0303(6) Uani 1 1 d . U . . .
O1A O 0.61458(10) 0.49805(11) 0.83727(11) 0.0346(6) Uani 1 1 d . U . . .
O3A O 0.51586(9) 0.08521(11) 0.71266(11) 0.0293(6) Uani 1 1 d . U . . .
C10B C 0.46318(13) 0.36073(16) 0.49690(15) 0.0221(7) Uani 1 1 d . U . . .
C9A C 0.36850(12) 0.40790(16) 0.50858(15) 0.0223(7) Uani 1 1 d . U . . .
C4B C 0.41043(12) 0.53384(16) 0.44342(15) 0.0208(7) Uani 1 1 d . U . . .
C10A C 0.39169(12) 0.34708(16) 0.53308(15) 0.0221(7) Uani 1 1 d . U . . .
C2B C 0.45796(13) 0.42995(16) 0.49614(16) 0.0215(7) Uani 1 1 d . U . . .
C3A C 0.45843(12) 0.27245(16) 0.62943(15) 0.0204(7) Uani 1 1 d . U . . .
C12A C 0.45110(12) 0.15258(16) 0.62681(15) 0.0221(7) Uani 1 1 d . U . . .
C5B C 0.44883(13) 0.56738(16) 0.50619(15) 0.0222(7) Uani 1 1 d . U . . .
C11A C 0.43083(12) 0.21326(16) 0.59754(15) 0.0215(7) Uani 1 1 d . U . . .
C13B C 0.33387(13) 0.53823(17) 0.32729(16) 0.0239(7) Uani 1 1 d . U . . .
C2A C 0.43789(12) 0.33701(16) 0.59946(15) 0.0211(7) Uani 1 1 d . U . . .
C14B C 0.36793(13) 0.56774(16) 0.38807(15) 0.0237(7) Uani 1 1 d . U . . .
H14B H 0.3626 0.6117 0.3927 0.028 Uiso 1 1 calc R U . . .
C3B C 0.41641(12) 0.46710(16) 0.43755(15) 0.0216(7) Uani 1 1 d . U . . .
C13A C 0.49984(13) 0.14797(16) 0.68938(16) 0.0239(8) Uani 1 1 d . U . . .
C6B C 0.49056(12) 0.53305(16) 0.56179(15) 0.0219(7) Uani 1 1 d . U . . .
C4A C 0.50657(12) 0.26704(16) 0.69458(15) 0.0215(7) Uani 1 1 d . U . . .
C7A C 0.44034(13) 0.45593(16) 0.61119(16) 0.0239(7) Uani 1 1 d . U . . .
H7A H 0.4580 0.4940 0.6375 0.029 Uiso 1 1 calc R U . . .
C15B C 0.44618(13) 0.63583(16) 0.51192(16) 0.0248(8) Uani 1 1 d . U . . .
H15B H 0.4183 0.6597 0.4743 0.030 Uiso 1 1 calc R U . . .
C9B C 0.50513(13) 0.32711(16) 0.55024(16) 0.0234(7) Uani 1 1 d . U . . .
C45 C 0.27113(14) 0.41282(18) 0.23486(16) 0.0309(8) Uani 1 1 d . U . . .
H45A H 0.2519 0.4402 0.2378 0.037 Uiso 1 1 calc R U . . .
H45B H 0.2831 0.3733 0.2626 0.037 Uiso 1 1 calc R U . . .
C11B C 0.38295(13) 0.43938(16) 0.37357(16) 0.0235(7) Uani 1 1 d . U . . .
C8A C 0.39299(13) 0.46340(17) 0.54922(16) 0.0248(8) Uani 1 1 d . U . . .
C1A C 0.46372(13) 0.39423(16) 0.63737(15) 0.0223(7) Uani 1 1 d . U . . .
C15A C 0.58153(13) 0.32353(17) 0.79863(15) 0.0243(8) Uani 1 1 d . U . . .
H15A H 0.5950 0.2817 0.8190 0.029 Uiso 1 1 calc R U . . .
C12B C 0.34300(13) 0.47544(17) 0.31908(16) 0.0253(8) Uani 1 1 d . U . . .
C27 C 0.67591(13) 0.31731(16) 0.93068(15) 0.0273(8) Uani 1 1 d . U . . .
H27A H 0.6794 0.2901 0.9064 0.033 Uiso 1 1 calc R U . . .
H27B H 0.6550 0.2932 0.9327 0.033 Uiso 1 1 calc R U . . .
C4 C 0.30627(13) 0.45390(17) 0.39830(16) 0.0268(8) Uani 1 1 d . U . . .
H4A H 0.3116 0.4333 0.3735 0.032 Uiso 1 1 calc R U . . .
H4B H 0.3268 0.4942 0.4198 0.032 Uiso 1 1 calc R U . . .
C6A C 0.51369(13) 0.38902(16) 0.70393(16) 0.0223(7) Uani 1 1 d . U . . .
C16A C 0.60834(13) 0.37900(17) 0.83413(15) 0.0242(8) Uani 1 1 d . U . . .
C50 C 0.22186(14) 0.64004(18) 0.21701(17) 0.0344(9) Uani 1 1 d . U . . .
H50A H 0.2219 0.6479 0.1840 0.041 Uiso 1 1 calc R U . . .
H50B H 0.2115 0.6814 0.2220 0.041 Uiso 1 1 calc R U . . .
C18B C 0.52700(13) 0.56727(17) 0.62161(16) 0.0259(8) Uani 1 1 d . U . . .
H18B H 0.5546 0.5437 0.6598 0.031 Uiso 1 1 calc R U . . .
C41 C 0.42080(15) 0.07230(18) 0.54782(18) 0.0351(9) Uani 1 1 d . U . . .
H41A H 0.4547 0.0655 0.5683 0.042 Uiso 1 1 calc R U . . .
H41B H 0.4036 0.1048 0.5119 0.042 Uiso 1 1 calc R U . . .
C14A C 0.52691(13) 0.20446(16) 0.72277(16) 0.0233(7) Uani 1 1 d . U . . .
H14A H 0.5599 0.2011 0.7656 0.028 Uiso 1 1 calc R U . . .
C5A C 0.53430(12) 0.32665(16) 0.73246(15) 0.0208(7) Uani 1 1 d . U . . .
C18A C 0.54268(13) 0.44516(17) 0.74065(16) 0.0243(7) Uani 1 1 d . U . . .
H18A H 0.5295 0.4873 0.7210 0.029 Uiso 1 1 calc R U . . .
C7B C 0.53787(13) 0.42772(16) 0.61093(16) 0.0239(8) Uani 1 1 d . U . . .
H7B H 0.5631 0.4504 0.6513 0.029 Uiso 1 1 calc R U . . .
C49 C 0.27381(14) 0.62365(18) 0.28169(17) 0.0315(8) Uani 1 1 d . U . . .
H49A H 0.2961 0.6615 0.2974 0.038 Uiso 1 1 calc R U . . .
H49B H 0.2744 0.6136 0.3150 0.038 Uiso 1 1 calc R U . . .
C28 C 0.72625(13) 0.33154(18) 0.99916(16) 0.0285(8) Uani 1 1 d . U . . .
H28A H 0.7398 0.2903 1.0250 0.034 Uiso 1 1 calc R U . . .
H28B H 0.7221 0.3631 1.0205 0.034 Uiso 1 1 calc R U . . .
C16B C 0.48236(13) 0.66878(17) 0.56971(17) 0.0269(8) Uani 1 1 d . U . . .
C51 C 0.18395(14) 0.58701(19) 0.19125(19) 0.0385(10) Uani 1 1 d . U . . .
H51A H 0.1860 0.5759 0.2258 0.046 Uiso 1 1 calc R U . . .
H51B H 0.1922 0.5469 0.1817 0.046 Uiso 1 1 calc R U . . .
C17B C 0.52372(13) 0.63381(17) 0.62624(16) 0.0256(8) Uani 1 1 d . U . . .
C3 C 0.25242(13) 0.47075(18) 0.35267(17) 0.0324(9) Uani 1 1 d . U . . .
H3A H 0.2331 0.4294 0.3358 0.039 Uiso 1 1 calc R U . . .
H3B H 0.2409 0.4953 0.3146 0.039 Uiso 1 1 calc R U . . .
C46 C 0.23926(14) 0.39320(19) 0.16445(16) 0.0342(9) Uani 1 1 d . U . . .
H46A H 0.2579 0.3615 0.1635 0.041 Uiso 1 1 calc R U . . .
H46B H 0.2327 0.4327 0.1395 0.041 Uiso 1 1 calc R U . . .
C81 C 0.52081(14) 0.21352(17) 0.58797(18) 0.0302(8) Uani 1 1 d . U . . .
H81A H 0.4912 0.1870 0.5674 0.036 Uiso 1 1 calc R U . . .
H81B H 0.5324 0.2361 0.6268 0.036 Uiso 1 1 calc R U . . .
C17A C 0.58904(13) 0.44110(16) 0.80356(16) 0.0253(8) Uani 1 1 d . U . . .
C71 C 0.44509(14) 0.77341(17) 0.52134(17) 0.0312(8) Uani 1 1 d . U . . .
H71A H 0.4120 0.7611 0.5014 0.037 Uiso 1 1 calc R U . . .
H71B H 0.4454 0.7658 0.4886 0.037 Uiso 1 1 calc R U . . .
C5 C 0.39222(14) 0.57890(17) 0.56436(17) 0.0319(9) Uani 1 1 d . U . . .
H5A H 0.4241 0.5854 0.5791 0.038 Uiso 1 1 calc R U . . .
H5B H 0.3990 0.5741 0.6037 0.038 Uiso 1 1 calc R U . . .
C1B C 0.49560(13) 0.46304(16) 0.55667(16) 0.0217(7) Uani 1 1 d . U . . .
C82 C 0.56122(14) 0.16954(17) 0.60861(17) 0.0306(8) Uani 1 1 d . U . . .
H82A H 0.5909 0.1966 0.6306 0.037 Uiso 1 1 calc R U . . .
H82B H 0.5499 0.1499 0.5689 0.037 Uiso 1 1 calc R U . . .
C67 C 0.60279(14) 0.64060(18) 0.73933(16) 0.0355(9) Uani 1 1 d . U . . .
H67A H 0.6186 0.6158 0.7295 0.043 Uiso 1 1 calc R U . . .
H67B H 0.5955 0.6096 0.7573 0.043 Uiso 1 1 calc R U . . .
C75 C 0.62186(14) 0.35782(18) 0.72182(16) 0.0342(9) Uani 1 1 d . U . . .
H75C H 0.6047 0.3847 0.7285 0.041 Uiso 0.5 1 calc R U P A 2
H75D H 0.6444 0.3866 0.7260 0.041 Uiso 0.5 1 calc R U P A 2
H75A H 0.6076 0.3632 0.7389 0.041 Uiso 0.5 1 calc R U P B 1
H75B H 0.6309 0.4018 0.7187 0.041 Uiso 0.5 1 calc R U P B 1
C38 C 0.56951(14) 0.00482(18) 0.79614(18) 0.0349(9) Uani 1 1 d . U . . .
H38A H 0.6038 -0.0031 0.8398 0.042 Uiso 1 1 calc R U . . .
H38B H 0.5469 -0.0027 0.8003 0.042 Uiso 1 1 calc R U . . .
C68 C 0.63680(15) 0.6948(2) 0.78826(18) 0.0428(10) Uani 1 1 d . U . . .
H68A H 0.6668 0.6747 0.8305 0.051 Uiso 1 1 calc R U . . .
H68B H 0.6197 0.7199 0.7960 0.051 Uiso 1 1 calc R U . . .
C43 C 0.34079(15) 0.0119(2) 0.49088(19) 0.0438(10) Uani 1 1 d . U . . .
H43A H 0.3433 0.0245 0.5256 0.053 Uiso 1 1 calc R U . . .
H43B H 0.3255 -0.0324 0.4749 0.053 Uiso 1 1 calc R U . . .
C42 C 0.39268(16) 0.00816(19) 0.5209(2) 0.0441(10) Uani 1 1 d . U . . .
H42A H 0.4120 -0.0246 0.5569 0.053 Uiso 1 1 calc R U . . .
H42B H 0.3902 -0.0080 0.4870 0.053 Uiso 1 1 calc R U . . .
C37 C 0.56514(13) 0.07594(17) 0.77741(16) 0.0294(8) Uani 1 1 d . U . . .
H37A H 0.5709 0.1055 0.8091 0.035 Uiso 1 1 calc R U . . .
H37B H 0.5900 0.0861 0.7777 0.035 Uiso 1 1 calc R U . . .
C8B C 0.54445(13) 0.36183(17) 0.60830(16) 0.0247(8) Uani 1 1 d . U . . .
C83 C 0.57556(15) 0.11498(18) 0.65455(19) 0.0376(9) Uani 1 1 d . U . . .
H83A H 0.5460 0.0878 0.6328 0.045 Uiso 1 1 calc R U . . .
H83B H 0.5872 0.1344 0.6946 0.045 Uiso 1 1 calc R U . . .
C73 C 0.45577(14) 0.84474(17) 0.54171(18) 0.0362(9) Uani 1 1 d . U . . .
H73A H 0.4537 0.8517 0.5728 0.043 Uiso 1 1 calc R U . . .
H73B H 0.4299 0.8722 0.5024 0.043 Uiso 1 1 calc R U . . .
C39 C 0.55772(16) -0.04477(19) 0.7483(2) 0.0477(11) Uani 1 1 d . U . . .
H39A H 0.5782 -0.0352 0.7409 0.057 Uiso 1 1 calc R U . . .
H39B H 0.5224 -0.0404 0.7057 0.057 Uiso 1 1 calc R U . . .
C2 C 0.24150(15) 0.5118(2) 0.38429(19) 0.0425(10) Uani 1 1 d . U . . .
H2A H 0.2551 0.4890 0.4243 0.051 Uiso 1 1 calc R U . . .
H2B H 0.2584 0.5548 0.3978 0.051 Uiso 1 1 calc R U . . .
C29 C 0.76363(14) 0.3597(2) 1.00166(18) 0.0395(10) Uani 1 1 d . U . . .
H29A H 0.7668 0.3291 0.9787 0.047 Uiso 1 1 calc R U . . .
H29B H 0.7509 0.4020 0.9777 0.047 Uiso 1 1 calc R U . . .
C6 C 0.35814(15) 0.63704(18) 0.52340(19) 0.0388(10) Uani 1 1 d . U . . .
H6A H 0.3254 0.6280 0.5058 0.047 Uiso 1 1 calc R U . . .
H6B H 0.3532 0.6427 0.4857 0.047 Uiso 1 1 calc R U . . .
C69 C 0.65247(16) 0.7421(2) 0.7661(2) 0.0478(11) Uani 1 1 d . U . . .
H69A H 0.6230 0.7663 0.7267 0.057 Uiso 1 1 calc R U . . .
H69B H 0.6664 0.7168 0.7538 0.057 Uiso 1 1 calc R U . . .
C72 C 0.50637(15) 0.86758(18) 0.5739(2) 0.0413(10) Uani 1 1 d . U . . .
H72A H 0.5118 0.8515 0.5478 0.050 Uiso 1 1 calc R U . . .
H72B H 0.5324 0.8482 0.6184 0.050 Uiso 1 1 calc R U . . .
C31 C 0.66047(15) 0.5064(2) 0.8587(2) 0.0504(12) Uani 1 1 d . U . . .
H31C H 0.6559 0.5256 0.8238 0.060 Uiso 0.75 1 calc R U P C 2
H31D H 0.6788 0.4643 0.8737 0.060 Uiso 0.75 1 calc R U P C 2
H31A H 0.6804 0.4679 0.8873 0.060 Uiso 0.25 1 calc R U P D 1
H31B H 0.6524 0.4986 0.8187 0.060 Uiso 0.25 1 calc R U P D 1
C52 C 0.13104(15) 0.6079(2) 0.1292(2) 0.0514(12) Uani 1 1 d . U . . .
H52A H 0.1298 0.6249 0.0970 0.077 Uiso 1 1 calc R U . . .
H52B H 0.1205 0.6424 0.1401 0.077 Uiso 1 1 calc R U . . .
H52C H 0.1088 0.5700 0.1106 0.077 Uiso 1 1 calc R U . . .
C44 C 0.30681(17) 0.0605(2) 0.4344(2) 0.0539(12) Uani 1 1 d . U . . .
H44A H 0.3062 0.0508 0.4014 0.081 Uiso 1 1 calc R U . . .
H44B H 0.3191 0.1053 0.4510 0.081 Uiso 1 1 calc R U . . .
H44C H 0.2732 0.0566 0.4145 0.081 Uiso 1 1 calc R U . . .
C84 C 0.61605(16) 0.0715(2) 0.6740(2) 0.0491(11) Uani 1 1 d . U . . .
H84A H 0.6050 0.0533 0.6344 0.074 Uiso 1 1 calc R U . . .
H84B H 0.6231 0.0355 0.7019 0.074 Uiso 1 1 calc R U . . .
H84C H 0.6462 0.0976 0.6983 0.074 Uiso 1 1 calc R U . . .
C47 C 0.19013(15) 0.3625(2) 0.13045(19) 0.0463(11) Uani 1 1 d . U . . .
H47A H 0.1725 0.3929 0.1343 0.056 Uiso 1 1 calc R U . . .
H47B H 0.1695 0.3576 0.0831 0.056 Uiso 1 1 calc R U . . .
C30 C 0.81472(15) 0.3708(2) 1.07112(19) 0.0483(11) Uani 1 1 d . U . . .
H30A H 0.8381 0.3828 1.0696 0.072 Uiso 1 1 calc R U . . .
H30B H 0.8260 0.3304 1.0968 0.072 Uiso 1 1 calc R U . . .
H30C H 0.8130 0.4064 1.0918 0.072 Uiso 1 1 calc R U . . .
C7 C 0.37915(18) 0.70008(19) 0.5633(2) 0.0535(12) Uani 1 1 d . U . . .
H7C H 0.4117 0.7093 0.5803 0.064 Uiso 1 1 calc R U . . .
H7D H 0.3847 0.6939 0.6015 0.064 Uiso 1 1 calc R U . . .
C1 C 0.18658(16) 0.5232(2) 0.3384(2) 0.0550(12) Uani 1 1 d . U . . .
H1A H 0.1734 0.5487 0.3004 0.083 Uiso 1 1 calc R U . . .
H1B H 0.1813 0.5474 0.3616 0.083 Uiso 1 1 calc R U . . .
H1C H 0.1694 0.4807 0.3235 0.083 Uiso 1 1 calc R U . . .
C74 C 0.51111(19) 0.9422(2) 0.5792(3) 0.0652(14) Uani 1 1 d . U . . .
H74A H 0.4883 0.9613 0.5351 0.098 Uiso 1 1 calc R U . . .
H74B H 0.5452 0.9547 0.6044 0.098 Uiso 1 1 calc R U . . .
H74C H 0.5028 0.9586 0.6015 0.098 Uiso 1 1 calc R U . . .
C40 C 0.5675(2) -0.1154(2) 0.7731(3) 0.0763(16) Uani 1 1 d . U . . .
H40A H 0.5604 -0.1458 0.7414 0.114 Uiso 1 1 calc R U . . .
H40B H 0.5461 -0.1258 0.7784 0.114 Uiso 1 1 calc R U . . .
H40C H 0.6024 -0.1198 0.8156 0.114 Uiso 1 1 calc R U . . .
C48 C 0.19491(18) 0.2963(2) 0.1577(2) 0.0603(13) Uani 1 1 d . U . . .
H48A H 0.1618 0.2795 0.1334 0.090 Uiso 1 1 calc R U . . .
H48B H 0.2145 0.3009 0.2043 0.090 Uiso 1 1 calc R U . . .
H48C H 0.2115 0.2656 0.1531 0.090 Uiso 1 1 calc R U . . .
C78 C 0.7080(2) 0.2066(2) 0.8206(2) 0.0846(19) Uani 1 1 d . U . . .
H78D H 0.6810 0.1784 0.8054 0.127 Uiso 0.5 1 calc R U P E 2
H78E H 0.7267 0.2234 0.8646 0.127 Uiso 0.5 1 calc R U P E 2
H78F H 0.7301 0.1811 0.8223 0.127 Uiso 0.5 1 calc R U P E 2
H78A H 0.7166 0.2054 0.7967 0.127 Uiso 0.5 1 calc R U P F 1
H78B H 0.7024 0.1617 0.8262 0.127 Uiso 0.5 1 calc R U P F 1
H78C H 0.7352 0.2267 0.8639 0.127 Uiso 0.5 1 calc R U P F 1
C70 C 0.6912(2) 0.7913(2) 0.8201(3) 0.0725(15) Uani 1 1 d . U . . .
H70A H 0.6994 0.8221 0.8036 0.109 Uiso 1 1 calc R U . . .
H70B H 0.7212 0.7676 0.8582 0.109 Uiso 1 1 calc R U . . .
H70C H 0.6778 0.8157 0.8331 0.109 Uiso 1 1 calc R U . . .
C33 C 0.6877(2) 0.5564(3) 0.9182(3) 0.0390(13) Uani 0.75 1 d . U P G 2
H33A H 0.6688 0.5982 0.9012 0.047 Uiso 0.75 1 calc R U P G 2
H33B H 0.6883 0.5376 0.9496 0.047 Uiso 0.75 1 calc R U P G 2
C8 C 0.3450(2) 0.7588(2) 0.5234(3) 0.0851(18) Uani 1 1 d . U . . .
H8A H 0.3382 0.7641 0.4845 0.128 Uiso 1 1 calc R U . . .
H8B H 0.3610 0.7987 0.5503 0.128 Uiso 1 1 calc R U . . .
H8C H 0.3137 0.7515 0.5095 0.128 Uiso 1 1 calc R U . . .
C35 C 0.7395(2) 0.5702(3) 0.9529(3) 0.0481(14) Uani 0.75 1 d . U P G 2
H35A H 0.7591 0.5291 0.9726 0.058 Uiso 0.75 1 calc R U P G 2
H35B H 0.7392 0.5865 0.9210 0.058 Uiso 0.75 1 calc R U P G 2
C76 C 0.6517(3) 0.3003(4) 0.7735(4) 0.0252(18) Uani 0.5 1 d . U P H 2
H76A H 0.6720 0.3180 0.8181 0.030 Uiso 0.5 1 calc R U P H 2
H76B H 0.6283 0.2676 0.7637 0.030 Uiso 0.5 1 calc R U P H 2
C36 C 0.7624(2) 0.6191(3) 1.0042(2) 0.0841(18) Uani 1 1 d . U . . .
H36D H 0.7428 0.6597 0.9847 0.126 Uiso 0.75 1 calc R U P G 2
H36E H 0.7961 0.6283 1.0258 0.126 Uiso 0.75 1 calc R U P G 2
H36F H 0.7638 0.6022 1.0366 0.126 Uiso 0.75 1 calc R U P G 2
H36A H 0.7501 0.6530 0.9716 0.126 Uiso 0.25 1 calc R U P G 1
H36B H 0.7971 0.6091 1.0303 0.126 Uiso 0.25 1 calc R U P G 1
H36C H 0.7601 0.6351 1.0332 0.126 Uiso 0.25 1 calc R U P G 1
C77 C 0.6855(3) 0.2669(4) 0.7712(3) 0.0314(16) Uani 0.5 1 d . U P H 2
H77A H 0.7120 0.2971 0.7862 0.038 Uiso 0.5 1 calc R U P H 2
H77B H 0.6663 0.2514 0.7263 0.038 Uiso 0.5 1 calc R U P H 2
C79 C 0.6570(4) 0.2506(5) 0.7787(4) 0.049(2) Uani 0.5 1 d . U P H 1
H79A H 0.6283 0.2288 0.7366 0.059 Uiso 0.5 1 calc R U P H 1
H79B H 0.6497 0.2564 0.8043 0.059 Uiso 0.5 1 calc R U P H 1
C80 C 0.6674(4) 0.3136(5) 0.7673(4) 0.043(2) Uani 0.5 1 d . U P H 1
H80A H 0.6796 0.3059 0.7478 0.051 Uiso 0.5 1 calc R U P H 1
H80B H 0.6940 0.3363 0.8099 0.051 Uiso 0.5 1 calc R U P H 1
C32 C 0.6939(5) 0.5572(7) 0.8898(7) 0.027(3) Uani 0.25 1 d . U P G 1
H32A H 0.6768 0.6003 0.8748 0.033 Uiso 0.25 1 calc R U P G 1
H32B H 0.7146 0.5555 0.8820 0.033 Uiso 0.25 1 calc R U P G 1
C34 C 0.7254(6) 0.5456(8) 0.9626(7) 0.030(3) Uani 0.25 1 d . U P G 1
H34A H 0.7468 0.5064 0.9794 0.036 Uiso 0.25 1 calc R U P G 1
H34B H 0.7040 0.5390 0.9689 0.036 Uiso 0.25 1 calc R U P G 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1A Te1B 3.1425(3) . ?
Te1A O2AB 1.912(2) . ?
Te1A O7A 2.026(2) . ?
Te1A O1AB 2.079(2) . ?
Te1A C10A 2.077(3) . ?
Te1B O2AB 2.099(2) . ?
Te1B O7B 2.022(2) . ?
Te1B O1AB 1.918(2) . ?
Te1B C10B 2.083(3) . ?
O7A C11A 1.362(4) . ?
O7B C11B 1.361(4) . ?
O5A C9A 1.373(4) . ?
O5A C4 1.459(4) . ?
O4A C12A 1.380(4) . ?
O4A C41 1.438(4) . ?
O5B C9B 1.372(4) . ?
O5B C81 1.465(4) . ?
O3B C13B 1.379(4) . ?
O3B C49 1.440(4) . ?
O4B C45 1.431(4) . ?
O4B C12B 1.387(4) . ?
O1B C17B 1.358(4) . ?
O1B C67 1.435(4) . ?
O2A C27 1.435(4) . ?
O2A C16A 1.367(4) . ?
O6A C8A 1.364(4) . ?
O6A C5 1.435(4) . ?
O2B C16B 1.367(4) . ?
O2B C71 1.431(4) . ?
O6B C75 1.436(4) . ?
O6B C8B 1.367(4) . ?
O1A C17A 1.374(4) . ?
O1A C31 1.417(5) . ?
O3A C13A 1.367(4) . ?
O3A C37 1.437(4) . ?
C10B C2B 1.420(4) . ?
C10B C9B 1.376(5) . ?
C9A C10A 1.387(4) . ?
C9A C8A 1.401(5) . ?
C4B C5B 1.457(4) . ?
C4B C14B 1.404(4) . ?
C4B C3B 1.409(4) . ?
C10A C2A 1.420(4) . ?
C2B C3B 1.459(4) . ?
C2B C1B 1.415(4) . ?
C3A C11A 1.424(4) . ?
C3A C2A 1.456(4) . ?
C3A C4A 1.417(4) . ?
C12A C11A 1.380(4) . ?
C12A C13A 1.397(5) . ?
C5B C6B 1.401(5) . ?
C5B C15B 1.414(5) . ?
C13B C14B 1.375(4) . ?
C13B C12B 1.393(5) . ?
C2A C1A 1.410(4) . ?
C14B H14B 0.9500 . ?
C3B C11B 1.420(4) . ?
C13A C14A 1.378(5) . ?
C6B C18B 1.410(4) . ?
C6B C1B 1.459(4) . ?
C4A C14A 1.409(4) . ?
C4A C5A 1.462(5) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.375(5) . ?
C7A C1A 1.408(5) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.365(5) . ?
C9B C8B 1.408(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.510(4) . ?
C11B C12B 1.387(5) . ?
C1A C6A 1.458(5) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.370(5) . ?
C15A C5A 1.415(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.510(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.502(5) . ?
C6A C5A 1.408(4) . ?
C6A C18A 1.408(5) . ?
C16A C17A 1.411(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.504(5) . ?
C50 C51 1.518(5) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.375(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.508(5) . ?
C14A H14A 0.9500 . ?
C18A H18A 0.9500 . ?
C18A C17A 1.365(5) . ?
C7B H7B 0.9500 . ?
C7B C1B 1.406(5) . ?
C7B C8B 1.376(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.521(5) . ?
C16B C17B 1.412(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.525(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.526(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.515(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.508(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C73 1.508(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.511(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.512(5) . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.574(9) . ?
C75 C80 1.522(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.513(5) . ?
C38 C39 1.510(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.521(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.519(6) . ?
C43 C44 1.519(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.517(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.520(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.512(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.521(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.528(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C74 1.522(5) . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C33 1.596(6) . ?
C31 C32 1.371(14) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.508(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C7 C8 1.523(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C78 H78D 0.9800 . ?
C78 H78E 0.9800 . ?
C78 H78F 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C77 1.595(8) . ?
C78 C79 1.652(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C35 1.491(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.455(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.530(10) . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C34 1.806(17) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.457(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C34 1.54(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2AB Te1A Te1B 40.58(6) . . ?
O2AB Te1A O7A 86.52(9) . . ?
O2AB Te1A O1AB 76.86(9) . . ?
O2AB Te1A C10A 100.25(11) . . ?
O7A Te1A Te1B 126.56(7) . . ?
O7A Te1A O1AB 162.51(9) . . ?
O7A Te1A C10A 84.77(11) . . ?
O1AB Te1A Te1B 36.38(6) . . ?
C10A Te1A Te1B 95.97(9) . . ?
C10A Te1A O1AB 92.77(10) . . ?
O2AB Te1B Te1A 36.35(6) . . ?
O7B Te1B Te1A 123.61(7) . . ?
O7B Te1B O2AB 159.37(9) . . ?
O7B Te1B C10B 85.32(11) . . ?
O1AB Te1B Te1A 40.01(6) . . ?
O1AB Te1B O2AB 76.25(9) . . ?
O1AB Te1B O7B 84.31(9) . . ?
O1AB Te1B C10B 102.81(11) . . ?
C10B Te1B Te1A 97.18(8) . . ?
C10B Te1B O2AB 92.22(10) . . ?
Te1A O2AB Te1B 103.07(10) . . ?
C11A O7A Te1A 122.07(19) . . ?
C11B O7B Te1B 121.02(18) . . ?
Te1B O1AB Te1A 103.61(10) . . ?
C9A O5A C4 118.4(3) . . ?
C12A O4A C41 112.7(2) . . ?
C9B O5B C81 118.7(2) . . ?
C13B O3B C49 116.8(2) . . ?
C12B O4B C45 113.8(2) . . ?
C17B O1B C67 118.6(3) . . ?
C16A O2A C27 117.9(3) . . ?
C8A O6A C5 117.5(3) . . ?
C16B O2B C71 116.6(3) . . ?
C8B O6B C75 116.8(3) . . ?
C17A O1A C31 116.4(3) . . ?
C13A O3A C37 118.4(3) . . ?
C2B C10B Te1B 122.5(2) . . ?
C9B C10B Te1B 114.1(2) . . ?
C9B C10B C2B 123.3(3) . . ?
O5A C9A C10A 116.6(3) . . ?
O5A C9A C8A 123.8(3) . . ?
C10A C9A C8A 119.2(3) . . ?
C14B C4B C5B 120.7(3) . . ?
C14B C4B C3B 119.4(3) . . ?
C3B C4B C5B 119.8(3) . . ?
C9A C10A Te1A 114.7(2) . . ?
C9A C10A C2A 123.1(3) . . ?
C2A C10A Te1A 122.1(2) . . ?
C10B C2B C3B 123.7(3) . . ?
C1B C2B C10B 116.4(3) . . ?
C1B C2B C3B 119.8(3) . . ?
C11A C3A C2A 122.7(3) . . ?
C4A C3A C11A 117.2(3) . . ?
C4A C3A C2A 120.0(3) . . ?
O4A C12A C11A 120.7(3) . . ?
O4A C12A C13A 119.1(3) . . ?
C11A C12A C13A 120.2(3) . . ?
C6B C5B C4B 120.6(3) . . ?
C6B C5B C15B 118.3(3) . . ?
C15B C5B C4B 121.0(3) . . ?
O7A C11A C3A 122.2(3) . . ?
O7A C11A C12A 116.0(3) . . ?
C12A C11A C3A 121.7(3) . . ?
O3B C13B C12B 116.1(3) . . ?
C14B C13B O3B 124.0(3) . . ?
C14B C13B C12B 119.9(3) . . ?
C10A C2A C3A 124.0(3) . . ?
C1A C2A C10A 116.1(3) . . ?
C1A C2A C3A 119.9(3) . . ?
C4B C14B H14B 119.5 . . ?
C13B C14B C4B 121.0(3) . . ?
C13B C14B H14B 119.5 . . ?
C4B C3B C2B 119.6(3) . . ?
C4B C3B C11B 118.1(3) . . ?
C11B C3B C2B 122.2(3) . . ?
O3A C13A C12A 114.6(3) . . ?
O3A C13A C14A 125.7(3) . . ?
C14A C13A C12A 119.7(3) . . ?
C5B C6B C18B 119.0(3) . . ?
C5B C6B C1B 119.6(3) . . ?
C18B C6B C1B 121.4(3) . . ?
C3A C4A C5A 119.6(3) . . ?
C14A C4A C3A 119.9(3) . . ?
C14A C4A C5A 120.5(3) . . ?
C8A C7A H7A 118.6 . . ?
C8A C7A C1A 122.8(3) . . ?
C1A C7A H7A 118.6 . . ?
C5B C15B H15B 118.9 . . ?
C16B C15B C5B 122.2(3) . . ?
C16B C15B H15B 118.9 . . ?
O5B C9B C10B 116.9(3) . . ?
O5B C9B C8B 123.4(3) . . ?
C10B C9B C8B 119.3(3) . . ?
O4B C45 H45A 110.3 . . ?
O4B C45 H45B 110.3 . . ?
O4B C45 C46 106.9(3) . . ?
H45A C45 H45B 108.6 . . ?
C46 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
O7B C11B C3B 123.1(3) . . ?
O7B C11B C12B 116.1(3) . . ?
C12B C11B C3B 120.7(3) . . ?
O6A C8A C9A 116.7(3) . . ?
O6A C8A C7A 124.8(3) . . ?
C7A C8A C9A 118.5(3) . . ?
C2A C1A C6A 120.0(3) . . ?
C7A C1A C2A 119.5(3) . . ?
C7A C1A C6A 120.5(3) . . ?
C16A C15A H15A 119.0 . . ?
C16A C15A C5A 121.9(3) . . ?
C5A C15A H15A 119.0 . . ?
O4B C12B C13B 119.8(3) . . ?
C11B C12B O4B 120.3(3) . . ?
C11B C12B C13B 119.8(3) . . ?
O2A C27 H27A 110.3 . . ?
O2A C27 H27B 110.3 . . ?
O2A C27 C28 107.2(3) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
O5A C4 H4A 110.1 . . ?
O5A C4 H4B 110.1 . . ?
O5A C4 C3 107.8(3) . . ?
H4A C4 H4B 108.5 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
C5A C6A C1A 119.9(3) . . ?
C18A C6A C1A 121.6(3) . . ?
C18A C6A C5A 118.5(3) . . ?
O2A C16A C15A 124.9(3) . . ?
O2A C16A C17A 115.9(3) . . ?
C15A C16A C17A 119.3(3) . . ?
H50A C50 H50B 107.6 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
C49 C50 C51 114.2(3) . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C6B C18B H18B 119.1 . . ?
C17B C18B C6B 121.8(3) . . ?
C17B C18B H18B 119.1 . . ?
O4A C41 H41A 110.1 . . ?
O4A C41 H41B 110.1 . . ?
O4A C41 C42 108.1(3) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
C13A C14A C4A 121.2(3) . . ?
C13A C14A H14A 119.4 . . ?
C4A C14A H14A 119.4 . . ?
C15A C5A C4A 121.4(3) . . ?
C6A C5A C4A 120.2(3) . . ?
C6A C5A C15A 118.4(3) . . ?
C6A C18A H18A 118.9 . . ?
C17A C18A C6A 122.2(3) . . ?
C17A C18A H18A 118.9 . . ?
C1B C7B H7B 118.5 . . ?
C8B C7B H7B 118.5 . . ?
C8B C7B C1B 123.1(3) . . ?
O3B C49 C50 107.9(3) . . ?
O3B C49 H49A 110.1 . . ?
O3B C49 H49B 110.1 . . ?
C50 C49 H49A 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C27 C28 C29 114.3(3) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
O2B C16B C17B 114.9(3) . . ?
C15B C16B O2B 125.6(3) . . ?
C15B C16B C17B 119.5(3) . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C50 C51 C52 112.7(3) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
O1B C17B C18B 126.0(3) . . ?
O1B C17B C16B 114.9(3) . . ?
C18B C17B C16B 119.1(3) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C4 C3 C2 114.1(3) . . ?
H3A C3 H3B 107.6 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C45 C46 C47 114.0(3) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
O5B C81 H81A 110.0 . . ?
O5B C81 H81B 110.0 . . ?
O5B C81 C82 108.6(3) . . ?
H81A C81 H81B 108.3 . . ?
C82 C81 H81A 110.0 . . ?
C82 C81 H81B 110.0 . . ?
O1A C17A C16A 121.3(3) . . ?
C18A C17A O1A 119.1(3) . . ?
C18A C17A C16A 119.5(3) . . ?
O2B C71 H71A 110.2 . . ?
O2B C71 H71B 110.2 . . ?
O2B C71 C73 107.7(3) . . ?
H71A C71 H71B 108.5 . . ?
C73 C71 H71A 110.2 . . ?
C73 C71 H71B 110.2 . . ?
O6A C5 H5A 110.3 . . ?
O6A C5 H5B 110.3 . . ?
O6A C5 C6 107.3(3) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.3 . . ?
C2B C1B C6B 120.0(3) . . ?
C7B C1B C2B 119.0(3) . . ?
C7B C1B C6B 121.0(3) . . ?
C81 C82 H82A 108.9 . . ?
C81 C82 H82B 108.9 . . ?
C81 C82 C83 113.3(3) . . ?
H82A C82 H82B 107.7 . . ?
C83 C82 H82A 108.9 . . ?
C83 C82 H82B 108.9 . . ?
O1B C67 H67A 110.3 . . ?
O1B C67 H67B 110.3 . . ?
O1B C67 C68 107.2(3) . . ?
H67A C67 H67B 108.5 . . ?
C68 C67 H67A 110.3 . . ?
C68 C67 H67B 110.3 . . ?
O6B C75 H75C 110.5 . . ?
O6B C75 H75D 110.5 . . ?
O6B C75 H75A 110.2 . . ?
O6B C75 H75B 110.2 . . ?
O6B C75 C76 106.0(4) . . ?
O6B C75 C80 107.4(4) . . ?
H75C C75 H75D 108.7 . . ?
H75A C75 H75B 108.5 . . ?
C76 C75 H75C 110.5 . . ?
C76 C75 H75D 110.5 . . ?
C80 C75 H75A 110.2 . . ?
C80 C75 H75B 110.2 . . ?
H38A C38 H38B 107.6 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C39 C38 C37 114.7(3) . . ?
C67 C68 H68A 108.9 . . ?
C67 C68 H68B 108.9 . . ?
C67 C68 C69 113.5(3) . . ?
H68A C68 H68B 107.7 . . ?
C69 C68 H68A 108.9 . . ?
C69 C68 H68B 108.9 . . ?
H43A C43 H43B 107.6 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C42 C43 C44 114.2(4) . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C41 C42 C43 114.8(3) . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
H42A C42 H42B 107.5 . . ?
O3A C37 C38 107.4(3) . . ?
O3A C37 H37A 110.2 . . ?
O3A C37 H37B 110.2 . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
O6B C8B C9B 116.9(3) . . ?
O6B C8B C7B 124.9(3) . . ?
C7B C8B C9B 118.2(3) . . ?
C82 C83 H83A 109.2 . . ?
C82 C83 H83B 109.2 . . ?
C82 C83 C84 111.9(3) . . ?
H83A C83 H83B 107.9 . . ?
C84 C83 H83A 109.2 . . ?
C84 C83 H83B 109.2 . . ?
C71 C73 H73A 108.8 . . ?
C71 C73 H73B 108.8 . . ?
C71 C73 C72 113.7(3) . . ?
H73A C73 H73B 107.7 . . ?
C72 C73 H73A 108.8 . . ?
C72 C73 H73B 108.8 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C38 C39 C40 112.2(4) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 C3 112.4(3) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.5(3) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C5 C6 C7 111.7(3) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C68 C69 C70 111.6(4) . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C73 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C73 C72 C74 112.0(3) . . ?
H72A C72 H72B 107.9 . . ?
C74 C72 H72A 109.2 . . ?
C74 C72 H72B 109.2 . . ?
O1A C31 H31C 111.6 . . ?
O1A C31 H31D 111.6 . . ?
O1A C31 H31A 104.2 . . ?
O1A C31 H31B 104.2 . . ?
O1A C31 C33 100.7(4) . . ?
H31C C31 H31D 109.4 . . ?
H31A C31 H31B 105.5 . . ?
C33 C31 H31C 111.6 . . ?
C33 C31 H31D 111.6 . . ?
C32 C31 O1A 132.3(7) . . ?
C32 C31 H31A 104.2 . . ?
C32 C31 H31B 104.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C46 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 C46 114.0(4) . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 C7 H7C 109.1 . . ?
C6 C7 H7D 109.1 . . ?
C6 C7 C8 112.5(4) . . ?
H7C C7 H7D 107.8 . . ?
C8 C7 H7C 109.1 . . ?
C8 C7 H7D 109.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H78D C78 H78E 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C78 H78D 109.5 . . ?
C77 C78 H78E 109.5 . . ?
C77 C78 H78F 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C31 C33 H33A 109.3 . . ?
C31 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C35 C33 C31 111.5(5) . . ?
C35 C33 H33A 109.3 . . ?
C35 C33 H33B 109.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C33 C35 H35A 109.6 . . ?
C33 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C33 110.5(5) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C75 C76 H76A 109.6 . . ?
C75 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
C77 C76 C75 110.1(6) . . ?
C77 C76 H76A 109.6 . . ?
C77 C76 H76B 109.6 . . ?
C35 C36 H36D 109.5 . . ?
C35 C36 H36E 109.5 . . ?
C35 C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C78 C77 H77A 111.2 . . ?
C78 C77 H77B 111.2 . . ?
C76 C77 C78 102.8(6) . . ?
C76 C77 H77A 111.2 . . ?
C76 C77 H77B 111.2 . . ?
H77A C77 H77B 109.1 . . ?
C78 C79 H79A 110.7 . . ?
C78 C79 H79B 110.7 . . ?
H79A C79 H79B 108.8 . . ?
C80 C79 C78 105.1(7) . . ?
C80 C79 H79A 110.7 . . ?
C80 C79 H79B 110.7 . . ?
C75 C80 H80A 109.2 . . ?
C75 C80 H80B 109.2 . . ?
C79 C80 C75 112.3(9) . . ?
C79 C80 H80A 109.2 . . ?
C79 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
C31 C32 H32A 111.1 . . ?
C31 C32 H32B 111.1 . . ?
C31 C32 C34 103.3(11) . . ?
H32A C32 H32B 109.1 . . ?
C34 C32 H32A 111.1 . . ?
C34 C32 H32B 111.1 . . ?
C36 C34 H34A 110.8 . . ?
C36 C34 H34B 110.8 . . ?
C32 C34 C36 105.0(10) . . ?
C32 C34 H34A 110.8 . . ?
C32 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1A O7A C11A C3A 43.4(4) . . . . ?
Te1A O7A C11A C12A -140.6(2) . . . . ?
Te1A C10A C2A C3A -16.0(4) . . . . ?
Te1A C10A C2A C1A 165.4(2) . . . . ?
Te1B O7B C11B C3B 44.7(4) . . . . ?
Te1B O7B C11B C12B -137.6(2) . . . . ?
Te1B C10B C2B C3B -10.6(4) . . . . ?
Te1B C10B C2B C1B 168.7(2) . . . . ?
Te1B C10B C9B O5B 11.9(4) . . . . ?
Te1B C10B C9B C8B -174.8(2) . . . . ?
O7B C11B C12B O4B -1.4(5) . . . . ?
O7B C11B C12B C13B 178.7(3) . . . . ?
O5A C9A C10A Te1A 15.7(4) . . . . ?
O5A C9A C10A C2A -168.0(3) . . . . ?
O5A C9A C8A O6A -4.4(5) . . . . ?
O5A C9A C8A C7A 175.5(3) . . . . ?
O5A C4 C3 C2 68.3(4) . . . . ?
O4A C12A C11A O7A 1.9(4) . . . . ?
O4A C12A C11A C3A 177.9(3) . . . . ?
O4A C12A C13A O3A 3.1(4) . . . . ?
O4A C12A C13A C14A -175.2(3) . . . . ?
O4A C41 C42 C43 57.1(4) . . . . ?
O5B C9B C8B O6B -3.2(5) . . . . ?
O5B C9B C8B C7B 177.4(3) . . . . ?
O5B C81 C82 C83 -176.9(3) . . . . ?
O3B C13B C14B C4B 176.2(3) . . . . ?
O3B C13B C12B O4B 8.1(4) . . . . ?
O3B C13B C12B C11B -172.0(3) . . . . ?
O4B C45 C46 C47 -171.6(3) . . . . ?
O1B C67 C68 C69 -63.6(4) . . . . ?
O2A C27 C28 C29 -68.4(4) . . . . ?
O2A C16A C17A O1A -0.5(5) . . . . ?
O2A C16A C17A C18A -176.1(3) . . . . ?
O6A C5 C6 C7 175.9(3) . . . . ?
O2B C16B C17B O1B -1.1(4) . . . . ?
O2B C16B C17B C18B -179.1(3) . . . . ?
O2B C71 C73 C72 59.0(4) . . . . ?
O6B C75 C76 C77 70.6(7) . . . . ?
O6B C75 C80 C79 -65.7(8) . . . . ?
O1A C31 C33 C35 176.2(4) . . . . ?
O1A C31 C32 C34 83.8(12) . . . . ?
O3A C13A C14A C4A -179.0(3) . . . . ?
C10B C2B C3B C4B 170.5(3) . . . . ?
C10B C2B C3B C11B -13.2(5) . . . . ?
C10B C2B C1B C6B -173.7(3) . . . . ?
C10B C2B C1B C7B 7.3(4) . . . . ?
C10B C9B C8B O6B -176.0(3) . . . . ?
C10B C9B C8B C7B 4.5(5) . . . . ?
C9A O5A C4 C3 -151.4(3) . . . . ?
C9A C10A C2A C3A 168.0(3) . . . . ?
C9A C10A C2A C1A -10.6(5) . . . . ?
C4B C5B C6B C18B 179.8(3) . . . . ?
C4B C5B C6B C1B 0.1(5) . . . . ?
C4B C5B C15B C16B -178.1(3) . . . . ?
C4B C3B C11B O7B 172.1(3) . . . . ?
C4B C3B C11B C12B -5.5(5) . . . . ?
C10A C9A C8A O6A -176.9(3) . . . . ?
C10A C9A C8A C7A 3.1(5) . . . . ?
C10A C2A C1A C7A 8.2(4) . . . . ?
C10A C2A C1A C6A -173.7(3) . . . . ?
C2B C10B C9B O5B -170.7(3) . . . . ?
C2B C10B C9B C8B 2.6(5) . . . . ?
C2B C3B C11B O7B -4.3(5) . . . . ?
C2B C3B C11B C12B 178.1(3) . . . . ?
C3A C2A C1A C7A -170.4(3) . . . . ?
C3A C2A C1A C6A 7.7(5) . . . . ?
C3A C4A C14A C13A -3.4(5) . . . . ?
C3A C4A C5A C15A 177.1(3) . . . . ?
C3A C4A C5A C6A -1.2(4) . . . . ?
C12A O4A C41 C42 176.0(3) . . . . ?
C12A C13A C14A C4A -0.9(5) . . . . ?
C5B C4B C14B C13B 173.7(3) . . . . ?
C5B C4B C3B C2B 7.6(4) . . . . ?
C5B C4B C3B C11B -168.9(3) . . . . ?
C5B C6B C18B C17B -2.7(5) . . . . ?
C5B C6B C1B C2B -1.3(5) . . . . ?
C5B C6B C1B C7B 177.7(3) . . . . ?
C5B C15B C16B O2B 179.2(3) . . . . ?
C5B C15B C16B C17B -0.8(5) . . . . ?
C11A C3A C2A C10A -9.2(5) . . . . ?
C11A C3A C2A C1A 169.3(3) . . . . ?
C11A C3A C4A C14A 5.9(4) . . . . ?
C11A C3A C4A C5A -172.8(3) . . . . ?
C11A C12A C13A O3A -179.2(3) . . . . ?
C11A C12A C13A C14A 2.5(5) . . . . ?
C13B O3B C49 C50 -170.3(3) . . . . ?
C2A C3A C11A O7A -4.4(5) . . . . ?
C2A C3A C11A C12A 179.8(3) . . . . ?
C2A C3A C4A C14A -178.2(3) . . . . ?
C2A C3A C4A C5A 3.1(4) . . . . ?
C2A C1A C6A C5A -5.8(5) . . . . ?
C2A C1A C6A C18A 173.0(3) . . . . ?
C14B C4B C5B C6B 178.3(3) . . . . ?
C14B C4B C5B C15B -4.8(5) . . . . ?
C14B C4B C3B C2B -174.0(3) . . . . ?
C14B C4B C3B C11B 9.5(5) . . . . ?
C14B C13B C12B O4B -171.3(3) . . . . ?
C14B C13B C12B C11B 8.6(5) . . . . ?
C3B C4B C5B C6B -3.3(5) . . . . ?
C3B C4B C5B C15B 173.6(3) . . . . ?
C3B C4B C14B C13B -4.7(5) . . . . ?
C3B C2B C1B C6B 5.6(4) . . . . ?
C3B C2B C1B C7B -173.4(3) . . . . ?
C3B C11B C12B O4B 176.3(3) . . . . ?
C3B C11B C12B C13B -3.6(5) . . . . ?
C13A O3A C37 C38 168.6(3) . . . . ?
C13A C12A C11A O7A -175.8(3) . . . . ?
C13A C12A C11A C3A 0.2(5) . . . . ?
C6B C5B C15B C16B -1.1(5) . . . . ?
C6B C18B C17B O1B -176.9(3) . . . . ?
C6B C18B C17B C16B 0.9(5) . . . . ?
C4A C3A C11A O7A 171.4(3) . . . . ?
C4A C3A C11A C12A -4.4(5) . . . . ?
C4A C3A C2A C10A 175.1(3) . . . . ?
C4A C3A C2A C1A -6.4(5) . . . . ?
C7A C1A C6A C5A 172.2(3) . . . . ?
C7A C1A C6A C18A -8.9(5) . . . . ?
C15B C5B C6B C18B 2.8(5) . . . . ?
C15B C5B C6B C1B -177.0(3) . . . . ?
C15B C16B C17B O1B 178.9(3) . . . . ?
C15B C16B C17B C18B 0.9(5) . . . . ?
C9B O5B C81 C82 -131.7(3) . . . . ?
C9B C10B C2B C3B 172.2(3) . . . . ?
C9B C10B C2B C1B -8.5(5) . . . . ?
C45 O4B C12B C13B -90.4(4) . . . . ?
C45 O4B C12B C11B 89.7(4) . . . . ?
C45 C46 C47 C48 -67.2(5) . . . . ?
C8A O6A C5 C6 175.6(3) . . . . ?
C8A C9A C10A Te1A -171.3(2) . . . . ?
C8A C9A C10A C2A 5.0(5) . . . . ?
C8A C7A C1A C2A -0.7(5) . . . . ?
C8A C7A C1A C6A -178.8(3) . . . . ?
C1A C7A C8A O6A 174.8(3) . . . . ?
C1A C7A C8A C9A -5.2(5) . . . . ?
C1A C6A C5A C4A 2.5(4) . . . . ?
C1A C6A C5A C15A -175.9(3) . . . . ?
C1A C6A C18A C17A 178.4(3) . . . . ?
C15A C16A C17A O1A 179.9(3) . . . . ?
C15A C16A C17A C18A 4.3(5) . . . . ?
C12B O4B C45 C46 175.2(3) . . . . ?
C12B C13B C14B C4B -4.5(5) . . . . ?
C27 O2A C16A C15A 2.5(5) . . . . ?
C27 O2A C16A C17A -177.0(3) . . . . ?
C27 C28 C29 C30 -177.4(3) . . . . ?
C4 O5A C9A C10A -129.9(3) . . . . ?
C4 O5A C9A C8A 57.5(4) . . . . ?
C4 C3 C2 C1 -175.5(3) . . . . ?
C6A C18A C17A O1A -177.8(3) . . . . ?
C6A C18A C17A C16A -2.1(5) . . . . ?
C16A O2A C27 C28 177.1(3) . . . . ?
C16A C15A C5A C4A 178.5(3) . . . . ?
C16A C15A C5A C6A -3.2(5) . . . . ?
C18B C6B C1B C2B 179.0(3) . . . . ?
C18B C6B C1B C7B -2.0(5) . . . . ?
C41 O4A C12A C11A 81.8(4) . . . . ?
C41 O4A C12A C13A -100.5(3) . . . . ?
C14A C4A C5A C15A -1.6(5) . . . . ?
C14A C4A C5A C6A -179.9(3) . . . . ?
C5A C4A C14A C13A 175.3(3) . . . . ?
C5A C15A C16A O2A 178.8(3) . . . . ?
C5A C15A C16A C17A -1.7(5) . . . . ?
C5A C6A C18A C17A -2.7(5) . . . . ?
C18A C6A C5A C4A -176.4(3) . . . . ?
C18A C6A C5A C15A 5.2(4) . . . . ?
C49 O3B C13B C14B -16.0(5) . . . . ?
C49 O3B C13B C12B 164.6(3) . . . . ?
C49 C50 C51 C52 174.4(3) . . . . ?
C16B O2B C71 C73 -173.8(3) . . . . ?
C51 C50 C49 O3B 64.2(4) . . . . ?
C17B O1B C67 C68 171.7(3) . . . . ?
C81 O5B C9B C10B -130.3(3) . . . . ?
C81 O5B C9B C8B 56.7(4) . . . . ?
C81 C82 C83 C84 179.7(3) . . . . ?
C17A O1A C31 C33 -156.5(3) . . . . ?
C17A O1A C31 C32 176.1(9) . . . . ?
C71 O2B C16B C15B -8.1(5) . . . . ?
C71 O2B C16B C17B 172.0(3) . . . . ?
C71 C73 C72 C74 166.7(4) . . . . ?
C5 O6A C8A C9A -179.3(3) . . . . ?
C5 O6A C8A C7A 0.7(5) . . . . ?
C5 C6 C7 C8 -178.9(4) . . . . ?
C1B C2B C3B C4B -8.8(4) . . . . ?
C1B C2B C3B C11B 167.5(3) . . . . ?
C1B C6B C18B C17B 177.0(3) . . . . ?
C1B C7B C8B O6B 174.9(3) . . . . ?
C1B C7B C8B C9B -5.6(5) . . . . ?
C67 O1B C17B C18B 2.1(5) . . . . ?
C67 O1B C17B C16B -175.8(3) . . . . ?
C67 C68 C69 C70 -173.7(4) . . . . ?
C75 O6B C8B C9B -166.5(3) . . . . ?
C75 O6B C8B C7B 13.0(5) . . . . ?
C75 C76 C77 C78 -174.5(5) . . . . ?
C37 O3A C13A C12A -178.4(3) . . . . ?
C37 O3A C13A C14A -0.2(5) . . . . ?
C37 C38 C39 C40 174.6(4) . . . . ?
C8B O6B C75 C76 154.7(4) . . . . ?
C8B O6B C75 C80 -173.9(5) . . . . ?
C8B C7B C1B C2B -0.5(5) . . . . ?
C8B C7B C1B C6B -179.5(3) . . . . ?
C39 C38 C37 O3A 55.7(4) . . . . ?
C31 O1A C17A C16A 64.8(4) . . . . ?
C31 O1A C17A C18A -119.7(4) . . . . ?
C31 C33 C35 C36 176.4(5) . . . . ?
C31 C32 C34 C36 -169.8(9) . . . . ?
C44 C43 C42 C41 58.6(5) . . . . ?
C78 C79 C80 C75 173.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wst_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2035865'
loop_
_audit_author_name
_audit_author_address
Wang
;Lanzhou University
China
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            2STe-Ox
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H108 O16 S4 Te2'
_chemical_formula_sum            'C84 H108 O16 S4 Te2'
_chemical_formula_weight         1757.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.1567(10)
_cell_length_b                   35.2402(17)
_cell_length_c                   49.703(2)
_cell_angle_alpha                97.646(2)
_cell_angle_beta                 90.535(2)
_cell_angle_gamma                92.720(2)
_cell_volume                     33214(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9679
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.36

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             14528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            362212
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             133760
_reflns_number_gt                86844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+270.0829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         133760
_refine_ls_number_parameters     9454
_refine_ls_number_restraints     63527
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_ref         0.2499
_refine_ls_wR_factor_gt          0.2278
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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
C1A_1 C 0.5361(3) 0.66394(18) 0.14334(16) 0.044 Uani 1 1 d D U . . .
C2A_1 C 0.5558(3) 0.70328(18) 0.15076(15) 0.043 Uani 1 1 d D U . . .
C3A_1 C 0.6218(3) 0.71847(16) 0.14462(14) 0.038 Uani 1 1 d D U . . .
C4A_1 C 0.6702(3) 0.69296(17) 0.12991(13) 0.037 Uani 1 1 d D U . . .
C5A_1 C 0.6489(3) 0.65398(17) 0.12362(14) 0.040 Uani 1 1 d D U . . .
C6A_1 C 0.5826(3) 0.63989(18) 0.13040(16) 0.043 Uani 1 1 d D U . . .
C7A_1 C 0.5005(4) 0.72338(19) 0.16273(15) 0.044 Uani 1 1 d D U . . .
C8A_1 C 0.5106(4) 0.76263(19) 0.17012(15) 0.045 Uani 1 1 d D U . . .
C9A_1 C 0.5779(4) 0.7789(2) 0.16666(15) 0.043 Uani 1 1 d D U . . .
C10A_1 C 0.6322(4) 0.75762(18) 0.15480(14) 0.042 Uani 1 1 d D U . . .
C11A_1 C 0.7328(3) 0.70491(19) 0.11877(14) 0.038 Uani 1 1 d D U . . .
C12A_1 C 0.7745(4) 0.67708(19) 0.10503(15) 0.042 Uani 1 1 d D U . . .
C13A_1 C 0.7525(4) 0.6380(2) 0.09947(16) 0.046 Uani 1 1 d D U . . .
C14A_1 C 0.6877(4) 0.6266(2) 0.10852(16) 0.044 Uani 1 1 d D U . . .
C15A_1 C 0.5648(4) 0.60174(19) 0.12123(18) 0.050 Uani 1 1 d D U . . .
C16A_1 C 0.4965(4) 0.5886(2) 0.1260(2) 0.059 Uani 1 1 d D U . . .
C17A_1 C 0.4486(4) 0.6138(2) 0.13937(19) 0.055 Uani 1 1 d D U . . .
C18A_1 C 0.4684(4) 0.6523(2) 0.14845(17) 0.049 Uani 1 1 d D U . . .
C19A_1 C 0.8489(4) 0.6976(3) 0.07144(14) 0.055 Uani 1 1 d D U . . .
H19A_1 H 0.833605 0.723944 0.071078 0.066 Uiso 1 1 calc R U . . .
H19B_1 H 0.819465 0.679937 0.058316 0.066 Uiso 1 1 calc R U . . .
C20A_1 C 0.9235(4) 0.6954(2) 0.06379(19) 0.063 Uani 1 1 d D U . . .
H20A_1 H 0.930456 0.706924 0.046859 0.076 Uiso 1 1 calc R U . . .
H20B_1 H 0.952615 0.710716 0.078238 0.076 Uiso 1 1 calc R U . . .
C21A_1 C 0.9475(5) 0.6557(3) 0.0596(2) 0.081 Uani 1 1 d D U . . .
H21A_1 H 0.916546 0.640054 0.045939 0.097 Uiso 1 1 calc R U . . .
H21B_1 H 0.942646 0.644669 0.076885 0.097 Uiso 1 1 calc R U . . .
C22A_1 C 1.0220(5) 0.6526(4) 0.0505(3) 0.092 Uani 1 1 d D U . . .
H22A_1 H 1.034040 0.625674 0.048172 0.138 Uiso 1 1 calc R U . . .
H22B_1 H 1.027148 0.662790 0.033140 0.138 Uiso 1 1 calc R U . . .
H22C_1 H 1.053286 0.667412 0.064131 0.138 Uiso 1 1 calc R U . . .
C23A_1 C 0.7865(4) 0.5758(2) 0.0776(2) 0.075 Uani 1 1 d D U . . .
H23A_1 H 0.742512 0.571521 0.066839 0.090 Uiso 1 1 calc R U . . .
H23B_1 H 0.779807 0.563682 0.094341 0.090 Uiso 1 1 calc R U . . .
C24A_1 C 0.8423(5) 0.5572(3) 0.0620(2) 0.092 Uani 1 1 d D U . . .
H24A_1 H 0.855673 0.572197 0.047207 0.110 Uiso 1 1 calc R U . . .
H24B_1 H 0.825158 0.531303 0.053633 0.110 Uiso 1 1 calc R U . . .
C25A_1 C 0.9042(6) 0.5539(4) 0.0794(3) 0.111 Uani 1 1 d D U . . .
H25A_1 H 0.890631 0.538977 0.094204 0.133 Uiso 1 1 calc R U . . .
H25B_1 H 0.921280 0.579782 0.087687 0.133 Uiso 1 1 calc R U . . .
C26A_1 C 0.9623(7) 0.5344(5) 0.0633(4) 0.155 Uani 1 1 d D U . . .
H26A_1 H 1.002389 0.532698 0.075401 0.232 Uiso 1 1 calc R U . . .
H26B_1 H 0.945715 0.508601 0.055339 0.232 Uiso 1 1 calc R U . . .
H26C_1 H 0.976341 0.549377 0.048828 0.232 Uiso 1 1 calc R U . . .
C27A_1 C 0.4900(11) 0.5194(3) 0.1273(3) 0.154 Uani 1 1 d D U . . .
H27A_1 H 0.534036 0.510468 0.118962 0.185 Uiso 1 1 calc R U . . .
H27B_1 H 0.453161 0.499128 0.121892 0.185 Uiso 1 1 calc R U . . .
C28A_1 C 0.4990(10) 0.5233(5) 0.1566(3) 0.191 Uani 1 1 d D U . . .
H28A_1 H 0.458705 0.537215 0.164529 0.229 Uiso 1 1 calc R U . . .
H28B_1 H 0.541091 0.540405 0.161275 0.229 Uiso 1 1 calc R U . . .
C29A_1 C 0.5060(10) 0.4893(5) 0.1713(4) 0.222 Uani 1 1 d D U . . .
H29A_1 H 0.477525 0.492229 0.187952 0.267 Uiso 1 1 calc R U . . .
H29B_1 H 0.555392 0.487508 0.176850 0.267 Uiso 1 1 calc R U . . .
C30A_1 C 0.4816(17) 0.4530(6) 0.1531(6) 0.285 Uani 1 1 d D U . . .
H30A_1 H 0.486354 0.430868 0.162886 0.428 Uiso 1 1 calc R U . . .
H30B_1 H 0.432558 0.454746 0.147884 0.428 Uiso 1 1 calc R U . . .
H30C_1 H 0.510262 0.450034 0.136805 0.428 Uiso 1 1 calc R U . . .
C31A_1 C 0.3349(4) 0.6015(3) 0.12075(18) 0.073 Uani 1 1 d D U . . .
H31A_1 H 0.349013 0.582735 0.105366 0.088 Uiso 1 1 calc R U . . .
H31B_1 H 0.339360 0.627313 0.115049 0.088 Uiso 1 1 calc R U . . .
C32A_1 C 0.2609(4) 0.5928(3) 0.1271(2) 0.078 Uani 1 1 d D U . . .
H32A_1 H 0.246835 0.611493 0.142574 0.093 Uiso 1 1 calc R U . . .
H32B_1 H 0.256426 0.566937 0.132811 0.093 Uiso 1 1 calc R U . . .
C33A_1 C 0.2130(5) 0.5944(4) 0.1037(2) 0.096 Uani 1 1 d D U . . .
H33A_1 H 0.226936 0.575314 0.088455 0.116 Uiso 1 1 calc R U . . .
H33B_1 H 0.219067 0.620043 0.097727 0.116 Uiso 1 1 calc R U . . .
C34A_1 C 0.1363(5) 0.5868(4) 0.1091(3) 0.127 Uani 1 1 d D U . . .
H34A_1 H 0.108700 0.588398 0.092649 0.191 Uiso 1 1 calc R U . . .
H34B_1 H 0.129193 0.561145 0.114497 0.191 Uiso 1 1 calc R U . . .
H34C_1 H 0.121306 0.605969 0.123789 0.191 Uiso 1 1 calc R U . . .
C35A_1 C 0.4016(4) 0.77631(19) 0.19316(17) 0.056 Uani 1 1 d D U . . .
H35A_1 H 0.414775 0.757941 0.205542 0.068 Uiso 1 1 calc R U . . .
H35B_1 H 0.367943 0.762763 0.179529 0.068 Uiso 1 1 calc R U . . .
C36A_1 C 0.3675(4) 0.8081(2) 0.20878(19) 0.064 Uani 1 1 d D U . . .
H36A_1 H 0.357994 0.827490 0.196703 0.077 Uiso 1 1 calc R U . . .
H36B_1 H 0.399907 0.820283 0.223371 0.077 Uiso 1 1 calc R U . . .
C37A_1 C 0.3006(5) 0.7965(3) 0.2212(2) 0.077 Uani 1 1 d D U . . .
H37A_1 H 0.308152 0.774144 0.230857 0.093 Uiso 1 1 calc R U . . .
H37B_1 H 0.265237 0.788555 0.206679 0.093 Uiso 1 1 calc R U . . .
C38A_1 C 0.2730(7) 0.8286(3) 0.2410(3) 0.100 Uani 1 1 d D U . . .
H38A_1 H 0.229194 0.819673 0.248657 0.150 Uiso 1 1 calc R U . . .
H38B_1 H 0.307463 0.836168 0.255666 0.150 Uiso 1 1 calc R U . . .
H38C_1 H 0.264552 0.850578 0.231490 0.150 Uiso 1 1 calc R U . . .
C39A_1 C 0.5750(4) 0.8386(2) 0.19724(15) 0.056 Uani 1 1 d D U . . .
H39A_1 H 0.583880 0.823058 0.211980 0.067 Uiso 1 1 calc R U . . .
H39B_1 H 0.524387 0.843197 0.196899 0.067 Uiso 1 1 calc R U . . .
C40A_1 C 0.6150(6) 0.8755(2) 0.20278(18) 0.069 Uani 1 1 d D U . . .
H40A_1 H 0.610587 0.889463 0.186854 0.083 Uiso 1 1 calc R U . . .
H40B_1 H 0.664985 0.870570 0.205038 0.083 Uiso 1 1 calc R U . . .
C41A_1 C 0.5922(6) 0.9005(2) 0.22734(19) 0.075 Uani 1 1 d D U . . .
H41A_1 H 0.593068 0.885886 0.243016 0.090 Uiso 1 1 calc R U . . .
H41B_1 H 0.543312 0.907180 0.224488 0.090 Uiso 1 1 calc R U . . .
C42A_1 C 0.6369(7) 0.9371(3) 0.2342(3) 0.105 Uani 1 1 d D U . . .
H42A_1 H 0.619004 0.952057 0.250502 0.157 Uiso 1 1 calc R U . . .
H42B_1 H 0.685229 0.930823 0.237548 0.157 Uiso 1 1 calc R U . . .
H42C_1 H 0.635414 0.952142 0.218998 0.157 Uiso 1 1 calc R U . . .
C1B_1 C 0.5303(4) 0.6924(2) 0.22997(17) 0.062 Uani 1 1 d D U . . .
C2B_1 C 0.5991(4) 0.6925(2) 0.22089(16) 0.055 Uani 1 1 d D U . . .
C3B_1 C 0.6449(4) 0.72510(19) 0.22530(15) 0.049 Uani 1 1 d D U . . .
C4B_1 C 0.6193(4) 0.7596(2) 0.24087(16) 0.060 Uani 1 1 d D U . . .
C5B_1 C 0.5493(4) 0.7586(2) 0.24888(17) 0.064 Uani 1 1 d D U . . .
C6B_1 C 0.5050(4) 0.7252(2) 0.24320(17) 0.065 Uani 1 1 d D U . . .
C7B_1 C 0.6174(4) 0.6565(2) 0.20829(18) 0.060 Uani 1 1 d D U . . .
C8B_1 C 0.6855(4) 0.6521(2) 0.19955(19) 0.059 Uani 1 1 d D U . . .
C9B_1 C 0.7332(4) 0.6845(2) 0.20232(16) 0.051 Uani 1 1 d D U . . .
C10B_1 C 0.7114(4) 0.7200(2) 0.21431(15) 0.047 Uani 1 1 d D U . . .
C11B_1 C 0.6601(5) 0.7917(2) 0.25139(16) 0.063 Uani 1 1 d D U . . .
C12B_1 C 0.6294(5) 0.8224(3) 0.26710(17) 0.074 Uani 1 1 d D U . . .
C13B_1 C 0.5578(5) 0.8211(3) 0.27420(19) 0.080 Uani 1 1 d D U . . .
C14B_1 C 0.5176(5) 0.7879(3) 0.26506(17) 0.074 Uani 1 1 d D U . . .
C15B_1 C 0.4392(5) 0.7259(3) 0.2545(2) 0.080 Uani 1 1 d D U . . .
C16B_1 C 0.3975(6) 0.6921(3) 0.2499(2) 0.099 Uani 1 1 d D U . . .
C17B_1 C 0.4218(6) 0.6587(3) 0.2351(2) 0.096 Uani 1 1 d D U . . .
C18B_1 C 0.4913(5) 0.6583(3) 0.2252(2) 0.074 Uani 1 1 d D U . . .
C19B_1 C 0.6952(8) 0.8564(3) 0.30359(18) 0.104 Uani 1 1 d D U . . .
H19C_1 H 0.731415 0.837501 0.304622 0.125 Uiso 1 1 calc R U . . .
H19D_1 H 0.656195 0.850093 0.315388 0.125 Uiso 1 1 calc R U . . .
C20B_1 C 0.7251(7) 0.8954(3) 0.3132(3) 0.123 Uani 1 1 d D U . . .
H20C_1 H 0.762178 0.902012 0.300594 0.148 Uiso 1 1 calc R U . . .
H20D_1 H 0.747021 0.895539 0.331285 0.148 Uiso 1 1 calc R U . . .
C21B_1 C 0.6723(8) 0.9252(3) 0.3150(3) 0.148 Uani 1 1 d D U . . .
H21C_1 H 0.633830 0.917757 0.326664 0.177 Uiso 1 1 calc R U . . .
H21D_1 H 0.652389 0.926074 0.296636 0.177 Uiso 1 1 calc R U . . .
C22B_1 C 0.7015(12) 0.9648(4) 0.3263(4) 0.194 Uani 1 1 d D U . . .
H22D_1 H 0.664218 0.982987 0.326929 0.291 Uiso 1 1 calc R U . . .
H22E_1 H 0.720302 0.964369 0.344624 0.291 Uiso 1 1 calc R U . . .
H22F_1 H 0.738879 0.972693 0.314568 0.291 Uiso 1 1 calc R U . . .
C23B_1 C 0.4705(5) 0.8646(2) 0.2881(3) 0.131 Uani 1 1 d D U . . .
H23C_1 H 0.440040 0.851318 0.300199 0.157 Uiso 1 1 calc R U . . .
H23D_1 H 0.452223 0.858010 0.269235 0.157 Uiso 1 1 calc R U . . .
C24B_1 C 0.4704(8) 0.9065(3) 0.2962(4) 0.154 Uani 1 1 d D U . . .
H24C_1 H 0.485379 0.911993 0.315451 0.185 Uiso 1 1 calc R U . . .
H24D_1 H 0.506038 0.918744 0.285396 0.185 Uiso 1 1 calc R U . . .
C25B_1 C 0.4047(8) 0.9248(4) 0.2931(4) 0.168 Uani 1 1 d D U . . .
H25C_1 H 0.370011 0.916168 0.305917 0.201 Uiso 1 1 calc R U . . .
H25D_1 H 0.385903 0.917689 0.274415 0.201 Uiso 1 1 calc R U . . .
C26B_1 C 0.4180(12) 0.9677(4) 0.2989(4) 0.185 Uani 1 1 d D U . . .
H26D_1 H 0.374093 0.980395 0.296935 0.277 Uiso 1 1 calc R U . . .
H26E_1 H 0.436256 0.974581 0.317501 0.277 Uiso 1 1 calc R U . . .
H26F_1 H 0.452099 0.976097 0.286095 0.277 Uiso 1 1 calc R U . . .
C27B_1 C 0.3105(12) 0.6692(4) 0.2771(3) 0.193 Uani 1 1 d D U . . .
H27C_1 H 0.352327 0.656760 0.282949 0.232 Uiso 1 1 calc R U . . .
H27D_1 H 0.277779 0.648722 0.268012 0.232 Uiso 1 1 calc R U . . .
C28B_1 C 0.2770(8) 0.6885(5) 0.3010(3) 0.231 Uani 1 1 d D U . . .
H28C_1 H 0.228470 0.694290 0.296645 0.277 Uiso 1 1 calc R U . . .
H28D_1 H 0.303227 0.712841 0.307891 0.277 Uiso 1 1 calc R U . . .
C29B_1 C 0.277775 0.661434 0.321589 0.248 Uani 1 1 d D U . . .
H29C_1 H 0.289807 0.635875 0.312552 0.298 Uiso 1 1 calc R U . . .
H29D_1 H 0.230307 0.658891 0.329057 0.298 Uiso 1 1 calc R U . . .
C30B_1 C 0.3293(8) 0.6741(7) 0.3448(2) 0.263 Uani 1 1 d D U . . .
H30D_1 H 0.327457 0.655216 0.357605 0.394 Uiso 1 1 calc R U . . .
H30E_1 H 0.376574 0.676064 0.337590 0.394 Uiso 1 1 calc R U . . .
H30F_1 H 0.317041 0.699093 0.354105 0.394 Uiso 1 1 calc R U . . .
C31B_1 C 0.3776(5) 0.5990(4) 0.2106(3) 0.153 Uani 1 1 d D U . . .
H31C_1 H 0.419940 0.584235 0.211898 0.184 Uiso 1 1 calc R U . . .
H31D_1 H 0.379908 0.610800 0.193646 0.184 Uiso 1 1 calc R U . . .
C32B_1 C 0.3152(8) 0.5731(4) 0.2099(4) 0.179 Uani 1 1 d D U . . .
H32C_1 H 0.278032 0.583353 0.199332 0.214 Uiso 1 1 calc R U . . .
H32D_1 H 0.298381 0.572983 0.228629 0.214 Uiso 1 1 calc R U . . .
C33B_1 C 0.3255(11) 0.5332(5) 0.1979(4) 0.213 Uani 1 1 d D U . . .
H33C_1 H 0.365995 0.532958 0.185684 0.255 Uiso 1 1 calc R U . . .
H33D_1 H 0.283758 0.523449 0.186775 0.255 Uiso 1 1 calc R U . . .
C34B_1 C 0.3379(16) 0.5063(7) 0.2185(6) 0.271 Uani 1 1 d D U . . .
H34D_1 H 0.344259 0.480450 0.209089 0.406 Uiso 1 1 calc R U . . .
H34E_1 H 0.379908 0.515205 0.229361 0.406 Uiso 1 1 calc R U . . .
H34F_1 H 0.297548 0.505682 0.230454 0.406 Uiso 1 1 calc R U . . .
C35B_1 C 0.7173(8) 0.5876(3) 0.2002(2) 0.101 Uani 1 1 d D U . . .
H35C_1 H 0.674526 0.580612 0.209789 0.121 Uiso 1 1 calc R U . . .
H35D_1 H 0.754648 0.595701 0.213966 0.121 Uiso 1 1 calc R U . . .
C36B_1 C 0.7389(7) 0.5541(3) 0.1818(3) 0.123 Uani 1 1 d D U . . .
H36C_1 H 0.773062 0.562942 0.168854 0.148 Uiso 1 1 calc R U . . .
H36D_1 H 0.763007 0.536873 0.192605 0.148 Uiso 1 1 calc R U . . .
C37B_1 C 0.6815(7) 0.5318(4) 0.1662(3) 0.157 Uani 1 1 d D U . . .
H37C_1 H 0.653200 0.549066 0.156831 0.188 Uiso 1 1 calc R U . . .
H37D_1 H 0.650795 0.519093 0.178509 0.188 Uiso 1 1 calc R U . . .
C38B_1 C 0.7128(12) 0.5021(5) 0.1455(4) 0.208 Uani 1 1 d D U . . .
H38D_1 H 0.675198 0.486978 0.134894 0.313 Uiso 1 1 calc R U . . .
H38E_1 H 0.742932 0.514912 0.133273 0.313 Uiso 1 1 calc R U . . .
H38F_1 H 0.740535 0.485037 0.154881 0.313 Uiso 1 1 calc R U . . .
C39B_1 C 0.8226(5) 0.6650(3) 0.17005(14) 0.055 Uani 1 1 d D U . . .
H39C_1 H 0.837685 0.685278 0.159047 0.066 Uiso 1 1 calc R U . . .
H39D_1 H 0.782343 0.650100 0.160627 0.066 Uiso 1 1 calc R U . . .
C40B_1 C 0.8809(4) 0.6393(3) 0.17259(15) 0.057 Uani 1 1 d D U . . .
H40C_1 H 0.865457 0.619573 0.183978 0.069 Uiso 1 1 calc R U . . .
H40D_1 H 0.920633 0.654553 0.182133 0.069 Uiso 1 1 calc R U . . .
C41B_1 C 0.9057(5) 0.6197(3) 0.14610(16) 0.069 Uani 1 1 d D U . . .
H41C_1 H 0.921173 0.639295 0.134579 0.083 Uiso 1 1 calc R U . . .
H41D_1 H 0.866388 0.604072 0.136564 0.083 Uiso 1 1 calc R U . . .
C42B_1 C 0.9653(6) 0.5943(4) 0.1499(2) 0.089 Uani 1 1 d D U . . .
H42D_1 H 0.979991 0.581994 0.132094 0.133 Uiso 1 1 calc R U . . .
H42E_1 H 1.004679 0.609734 0.158974 0.133 Uiso 1 1 calc R U . . .
H42F_1 H 0.949913 0.574522 0.160958 0.133 Uiso 1 1 calc R U . . .
O1A_1 O 0.7529(3) 0.74242(14) 0.12008(9) 0.043 Uani 1 1 d D U . . .
O2A_1 O 0.8410(3) 0.68713(18) 0.09806(10) 0.049 Uani 1 1 d D U . . .
O3A_1 O 0.7998(3) 0.61565(16) 0.08498(13) 0.056 Uani 1 1 d D U . . .
O4A_1 O 0.4723(4) 0.5524(2) 0.11609(17) 0.087 Uani 1 1 d D U . . .
O5A_1 O 0.3804(3) 0.60003(19) 0.14325(13) 0.064 Uani 1 1 d D U . . .
O6A_1 O 0.4623(3) 0.78800(16) 0.17962(11) 0.053 Uani 1 1 d D U . . .
O7A_1 O 0.5941(3) 0.81785(15) 0.17163(10) 0.047 Uani 1 1 d D U . . .
O1B_1 O 0.7307(4) 0.79346(19) 0.24705(10) 0.066 Uani 1 1 d D U . . .
O2B_1 O 0.6705(5) 0.8544(2) 0.27627(13) 0.086 Uani 1 1 d D U . . .
O3B_1 O 0.5394(5) 0.8529(2) 0.28979(15) 0.100 Uani 1 1 d D U . . .
O4B_1 O 0.3307(5) 0.6938(4) 0.25830(19) 0.133 Uani 1 1 d D U . . .
O5B_1 O 0.3760(6) 0.6280(3) 0.2331(2) 0.128 Uani 1 1 d D U . . .
O6B_1 O 0.7045(5) 0.61786(19) 0.18575(16) 0.087 Uani 1 1 d D U . . .
O7B_1 O 0.8020(3) 0.68219(17) 0.19629(11) 0.054 Uani 1 1 d D U . . .
S1A_1 S 0.42468(12) 0.69156(7) 0.16439(5) 0.052 Uani 1 1 d . U . . .
S2A_1 S 0.63581(12) 0.58144(6) 0.10365(5) 0.053 Uani 1 1 d . U . . .
S1B_1 S 0.54561(17) 0.62308(8) 0.20833(7) 0.077 Uani 1 1 d . U . . .
S2B_1 S 0.43030(19) 0.77238(11) 0.27262(6) 0.089 Uani 1 1 d . U . . .
Te1A_1 Te 0.73408(3) 0.78197(2) 0.15387(2) 0.040 Uani 1 1 d D U . . .
Te1B_1 Te 0.77895(3) 0.76830(2) 0.21243(2) 0.050 Uani 1 1 d D U . . .
O1AB_1 O 0.7912(3) 0.74940(15) 0.17136(8) 0.048 Uani 1 1 d D U . . .
O2AB_1 O 0.7243(3) 0.80182(15) 0.19486(9) 0.050 Uani 1 1 d D U . . .
C1A_2 C 0.6030(3) 0.2643(2) -0.02755(15) 0.046 Uani 1 1 d D U . . .
C2A_2 C 0.5519(3) 0.23360(19) -0.02821(14) 0.043 Uani 1 1 d D U . . .
C3A_2 C 0.4885(3) 0.23834(18) -0.01482(13) 0.039 Uani 1 1 d D U . . .
C4A_2 C 0.4749(3) 0.27501(19) 0.00075(14) 0.042 Uani 1 1 d D U . . .
C5A_2 C 0.5267(3) 0.3049(2) 0.00060(15) 0.047 Uani 1 1 d D U . . .
C6A_2 C 0.5893(3) 0.2992(2) -0.01377(15) 0.048 Uani 1 1 d D U . . .
C7A_2 C 0.5764(4) 0.1988(2) -0.04023(15) 0.046 Uani 1 1 d D U . . .
C8A_2 C 0.5350(4) 0.1655(2) -0.03979(18) 0.053 Uani 1 1 d D U . . .
C9A_2 C 0.4688(4) 0.1698(2) -0.02817(16) 0.045 Uani 1 1 d D U . . .
C10A_2 C 0.4443(4) 0.20530(19) -0.01666(15) 0.043 Uani 1 1 d D U . . .
C11A_2 C 0.4213(3) 0.2817(2) 0.01975(14) 0.043 Uani 1 1 d D U . . .
C12A_2 C 0.4221(4) 0.3169(2) 0.03662(16) 0.049 Uani 1 1 d D U . . .
C13A_2 C 0.4731(4) 0.3469(2) 0.03489(17) 0.058 Uani 1 1 d D U . . .
C14A_2 C 0.5267(4) 0.3405(2) 0.01653(17) 0.057 Uani 1 1 d D U . . .
C15A_2 C 0.6410(4) 0.3282(2) -0.00952(17) 0.055 Uani 1 1 d D U . . .
C16A_2 C 0.7069(4) 0.3205(3) -0.02055(18) 0.058 Uani 1 1 d D U . . .
C17A_2 C 0.7193(4) 0.2847(2) -0.03573(16) 0.052 Uani 1 1 d D U . . .
C18A_2 C 0.6665(3) 0.2553(2) -0.03878(15) 0.048 Uani 1 1 d D U . . .
C19A_2 C 0.3932(5) 0.3241(3) 0.08345(13) 0.067 Uani 1 1 d D U . . .
H19A_2 H 0.354833 0.333336 0.095443 0.080 Uiso 1 1 calc R U . . .
H19B_2 H 0.432951 0.343209 0.086745 0.080 Uiso 1 1 calc R U . . .
C20A_2 C 0.4151(5) 0.2873(3) 0.09123(15) 0.073 Uani 1 1 d D U . . .
H20A_2 H 0.449988 0.276590 0.078113 0.087 Uiso 1 1 calc R U . . .
H20B_2 H 0.374091 0.268971 0.090009 0.087 Uiso 1 1 calc R U . . .
C21A_2 C 0.4459(5) 0.2910(3) 0.11917(16) 0.085 Uani 1 1 d D U . . .
H21A_2 H 0.410968 0.301590 0.132276 0.102 Uiso 1 1 calc R U . . .
H21B_2 H 0.486781 0.309455 0.120403 0.102 Uiso 1 1 calc R U . . .
C22A_2 C 0.4688(7) 0.2536(4) 0.1272(2) 0.108 Uani 1 1 d D U . . .
H22A_2 H 0.488448 0.258082 0.145682 0.162 Uiso 1 1 calc R U . . .
H22B_2 H 0.428463 0.235335 0.126497 0.162 Uiso 1 1 calc R U . . .
H22C_2 H 0.504357 0.243209 0.114612 0.162 Uiso 1 1 calc R U . . .
C23A_2 C 0.4942(5) 0.4174(2) 0.0483(2) 0.116 Uani 1 1 d D U . . .
H23A_2 H 0.458915 0.437085 0.051545 0.139 Uiso 1 1 calc R U . . .
H23B_2 H 0.510994 0.417302 0.029498 0.139 Uiso 1 1 calc R U . . .
C24A_2 C 0.5525(7) 0.4274(4) 0.0672(3) 0.142 Uani 1 1 d D U . . .
H24A_2 H 0.587361 0.407944 0.062054 0.170 Uiso 1 1 calc R U . . .
H24B_2 H 0.534736 0.422324 0.085107 0.170 Uiso 1 1 calc R U . . .
C25A_2 C 0.5927(10) 0.4640(4) 0.0725(3) 0.164 Uani 1 1 d D U . . .
H25A_2 H 0.627447 0.461917 0.087021 0.197 Uiso 1 1 calc R U . . .
H25B_2 H 0.560286 0.483748 0.079788 0.197 Uiso 1 1 calc R U . . .
C26A_2 C 0.6309(12) 0.4786(6) 0.0495(4) 0.200 Uani 1 1 d D U . . .
H26A_2 H 0.655250 0.503222 0.056062 0.300 Uiso 1 1 calc R U . . .
H26B_2 H 0.664934 0.460088 0.042390 0.300 Uiso 1 1 calc R U . . .
H26C_2 H 0.597433 0.482029 0.035120 0.300 Uiso 1 1 calc R U . . .
C27A_2 C 0.7793(6) 0.3684(3) -0.03793(18) 0.082 Uani 1 1 d D U . . .
H27A_2 H 0.736717 0.374082 -0.047788 0.099 Uiso 1 1 calc R U . . .
H27B_2 H 0.807871 0.351788 -0.050667 0.099 Uiso 1 1 calc R U . . .
C28A_2 C 0.8195(6) 0.4044(3) -0.0282(3) 0.098 Uani 1 1 d D U . . .
H28A_2 H 0.837643 0.416057 -0.043950 0.118 Uiso 1 1 calc R U . . .
H28B_2 H 0.859989 0.398746 -0.017109 0.118 Uiso 1 1 calc R U . . .
C29A_2 C 0.7755(7) 0.4320(3) -0.0116(4) 0.126 Uani 1 1 d D U . . .
H29A_2 H 0.761191 0.420940 0.004861 0.151 Uiso 1 1 calc R U . . .
H29B_2 H 0.732607 0.435135 -0.022203 0.151 Uiso 1 1 calc R U . . .
C30A_2 C 0.8103(10) 0.4709(4) -0.0031(4) 0.172 Uani 1 1 d D U . . .
H30A_2 H 0.777833 0.487188 0.007619 0.258 Uiso 1 1 calc R U . . .
H30B_2 H 0.852178 0.468336 0.007815 0.258 Uiso 1 1 calc R U . . .
H30C_2 H 0.823537 0.482560 -0.019303 0.258 Uiso 1 1 calc R U . . .
C31A_2 C 0.8391(4) 0.2695(3) -0.03052(15) 0.068 Uani 1 1 d D U . . .
H31A_2 H 0.820475 0.255345 -0.016017 0.082 Uiso 1 1 calc R U . . .
H31B_2 H 0.862850 0.293682 -0.021834 0.082 Uiso 1 1 calc R U . . .
C32A_2 C 0.8898(4) 0.2460(3) -0.04692(18) 0.070 Uani 1 1 d D U . . .
H32A_2 H 0.932563 0.244548 -0.035843 0.084 Uiso 1 1 calc R U . . .
H32B_2 H 0.903156 0.258795 -0.062835 0.084 Uiso 1 1 calc R U . . .
C33A_2 C 0.8610(5) 0.2066(3) -0.0565(2) 0.080 Uani 1 1 d D U . . .
H33A_2 H 0.817835 0.208142 -0.067299 0.097 Uiso 1 1 calc R U . . .
H33B_2 H 0.848285 0.193756 -0.040537 0.097 Uiso 1 1 calc R U . . .
C34A_2 C 0.9118(6) 0.1827(4) -0.0735(3) 0.098 Uani 1 1 d D U . . .
H34A_2 H 0.890286 0.157092 -0.079239 0.148 Uiso 1 1 calc R U . . .
H34B_2 H 0.923771 0.194968 -0.089528 0.148 Uiso 1 1 calc R U . . .
H34C_2 H 0.954229 0.180578 -0.062759 0.148 Uiso 1 1 calc R U . . .
C35A_2 C 0.5855(7) 0.1171(4) -0.0725(2) 0.129 Uani 1 1 d D U . . .
H35A_2 H 0.618304 0.137146 -0.077913 0.155 Uiso 1 1 calc R U . . .
H35B_2 H 0.546856 0.112539 -0.086072 0.155 Uiso 1 1 calc R U . . .
C36A_2 C 0.6221(8) 0.0814(4) -0.0716(4) 0.156 Uani 1 1 d D U . . .
H36A_2 H 0.595304 0.064832 -0.060317 0.187 Uiso 1 1 calc R U . . .
H36B_2 H 0.624239 0.067386 -0.090167 0.187 Uiso 1 1 calc R U . . .
C37A_2 C 0.6932(9) 0.0888(5) -0.0604(4) 0.184 Uani 1 1 d D U . . .
H37A_2 H 0.712867 0.063737 -0.058631 0.221 Uiso 1 1 calc R U . . .
H37B_2 H 0.689717 0.102611 -0.041758 0.221 Uiso 1 1 calc R U . . .
C38A_2 C 0.7449(7) 0.1110(7) -0.0752(6) 0.245 Uani 1 1 d D U . . .
H38A_2 H 0.789809 0.113681 -0.065424 0.368 Uiso 1 1 calc R U . . .
H38B_2 H 0.750980 0.097364 -0.093526 0.368 Uiso 1 1 calc R U . . .
H38C_2 H 0.727714 0.136433 -0.076569 0.368 Uiso 1 1 calc R U . . .
C39A_2 C 0.4056(4) 0.1100(2) -0.04754(16) 0.059 Uani 1 1 d D U . . .
H39A_2 H 0.442901 0.091464 -0.050582 0.071 Uiso 1 1 calc R U . . .
H39B_2 H 0.400552 0.122397 -0.064149 0.071 Uiso 1 1 calc R U . . .
C40A_2 C 0.3390(5) 0.0896(3) -0.04218(19) 0.072 Uani 1 1 d D U . . .
H40A_2 H 0.303317 0.108837 -0.038012 0.087 Uiso 1 1 calc R U . . .
H40B_2 H 0.345569 0.077022 -0.025728 0.087 Uiso 1 1 calc R U . . .
C41A_2 C 0.3107(6) 0.0600(3) -0.0644(2) 0.087 Uani 1 1 d D U . . .
H41A_2 H 0.344732 0.039653 -0.067552 0.104 Uiso 1 1 calc R U . . .
H41B_2 H 0.307516 0.072050 -0.081187 0.104 Uiso 1 1 calc R U . . .
C42A_2 C 0.2399(6) 0.0412(4) -0.0596(3) 0.100 Uani 1 1 d D U . . .
H42A_2 H 0.226378 0.022409 -0.075296 0.149 Uiso 1 1 calc R U . . .
H42B_2 H 0.242376 0.028347 -0.043313 0.149 Uiso 1 1 calc R U . . .
H42C_2 H 0.205043 0.060846 -0.056991 0.149 Uiso 1 1 calc R U . . .
C1B_2 C 0.5534(3) 0.23014(18) -0.10436(14) 0.039 Uani 1 1 d D U . . .
C2B_2 C 0.4957(3) 0.24846(18) -0.09161(14) 0.038 Uani 1 1 d D U . . .
C3B_2 C 0.4318(3) 0.22830(16) -0.08920(13) 0.033 Uani 1 1 d D U . . .
C4B_2 C 0.4235(3) 0.18872(17) -0.10158(14) 0.038 Uani 1 1 d D U . . .
C5B_2 C 0.4832(3) 0.17172(18) -0.11308(15) 0.043 Uani 1 1 d D U . . .
C6B_2 C 0.5475(3) 0.19223(18) -0.11423(14) 0.042 Uani 1 1 d D U . . .
C7B_2 C 0.5095(3) 0.28741(18) -0.08374(15) 0.038 Uani 1 1 d D U . . .
C8B_2 C 0.4562(3) 0.30885(19) -0.07151(14) 0.036 Uani 1 1 d D U . . .
C9B_2 C 0.3925(3) 0.28911(18) -0.06675(14) 0.035 Uani 1 1 d D U . . .
C10B_2 C 0.3804(3) 0.24974(18) -0.07522(13) 0.032 Uani 1 1 d D U . . .
C11B_2 C 0.3610(4) 0.16620(19) -0.10516(14) 0.040 Uani 1 1 d D U . . .
C12B_2 C 0.3618(4) 0.1290(2) -0.11911(17) 0.051 Uani 1 1 d D U . . .
C13B_2 C 0.4238(4) 0.1125(2) -0.12970(17) 0.054 Uani 1 1 d D U . . .
C14B_2 C 0.4850(4) 0.13491(19) -0.12721(16) 0.048 Uani 1 1 d D U . . .
C15B_2 C 0.6006(4) 0.1738(2) -0.12874(16) 0.052 Uani 1 1 d D U . . .
C16B_2 C 0.6615(4) 0.1958(2) -0.13221(17) 0.057 Uani 1 1 d D U . . .
C17B_2 C 0.6669(4) 0.2354(2) -0.12236(17) 0.055 Uani 1 1 d D U . . .
C18B_2 C 0.6120(4) 0.2530(2) -0.10788(16) 0.046 Uani 1 1 d D U . . .
C19B_2 C 0.2671(7) 0.1044(4) -0.1472(2) 0.109 Uani 1 1 d D U . . .
H19C_2 H 0.298304 0.091772 -0.161102 0.131 Uiso 1 1 calc R U . . .
H19D_2 H 0.259444 0.130452 -0.151615 0.131 Uiso 1 1 calc R U . . .
C20B_2 C 0.2000(7) 0.0824(5) -0.1481(4) 0.174 Uani 1 1 d D U . . .
H20C_2 H 0.177029 0.083710 -0.165879 0.209 Uiso 1 1 calc R U . . .
H20D_2 H 0.169885 0.095112 -0.133904 0.209 Uiso 1 1 calc R U . . .
C21B_2 C 0.2030(12) 0.0415(5) -0.1443(5) 0.208 Uani 1 1 d D U . . .
H21C_2 H 0.251930 0.034824 -0.141556 0.250 Uiso 1 1 calc R U . . .
H21D_2 H 0.183035 0.024771 -0.160372 0.250 Uiso 1 1 calc R U . . .
C22B_2 C 0.1605(10) 0.0364(5) -0.1194(4) 0.295 Uani 1 1 d D U . . .
H22D_2 H 0.160948 0.009600 -0.116027 0.442 Uiso 1 1 calc R U . . .
H22E_2 H 0.180798 0.053090 -0.103657 0.442 Uiso 1 1 calc R U . . .
H22F_2 H 0.112241 0.043087 -0.122380 0.442 Uiso 1 1 calc R U . . .
C23B_2 C 0.4264(7) 0.0459(2) -0.12886(18) 0.083 Uani 1 1 d D U . . .
H23C_2 H 0.385583 0.044571 -0.116887 0.100 Uiso 1 1 calc R U . . .
H23D_2 H 0.469053 0.050306 -0.117256 0.100 Uiso 1 1 calc R U . . .
C24B_2 C 0.4301(7) 0.0092(2) -0.1469(2) 0.093 Uani 1 1 d D U . . .
H24C_2 H 0.427517 -0.011774 -0.135504 0.111 Uiso 1 1 calc R U . . .
H24D_2 H 0.476569 0.008820 -0.155474 0.111 Uiso 1 1 calc R U . . .
C25B_2 C 0.3766(7) 0.0003(3) -0.1688(3) 0.110 Uani 1 1 d D U . . .
H25C_2 H 0.379598 0.020680 -0.180702 0.132 Uiso 1 1 calc R U . . .
H25D_2 H 0.329774 0.000797 -0.160503 0.132 Uiso 1 1 calc R U . . .
C26B_2 C 0.3828(9) -0.0379(3) -0.1861(3) 0.135 Uani 1 1 d D U . . .
H26D_2 H 0.345572 -0.041495 -0.199974 0.203 Uiso 1 1 calc R U . . .
H26E_2 H 0.428371 -0.038504 -0.194862 0.203 Uiso 1 1 calc R U . . .
H26F_2 H 0.378454 -0.058425 -0.174625 0.203 Uiso 1 1 calc R U . . .
C27B_2 C 0.7678(7) 0.1642(5) -0.1332(2) 0.128 Uani 1 1 d D U . . .
H27C_2 H 0.747781 0.145074 -0.122202 0.153 Uiso 1 1 calc R U . . .
H27D_2 H 0.791244 0.185317 -0.120758 0.153 Uiso 1 1 calc R U . . .
C28B_2 C 0.8193(8) 0.1461(6) -0.1520(3) 0.161 Uani 1 1 d D U . . .
H28C_2 H 0.793855 0.131900 -0.167969 0.193 Uiso 1 1 calc R U . . .
H28D_2 H 0.848990 0.166660 -0.158630 0.193 Uiso 1 1 calc R U . . .
C29B_2 C 0.8650(10) 0.1198(6) -0.1407(4) 0.191 Uani 1 1 d D U . . .
H29C_2 H 0.835875 0.098053 -0.135488 0.229 Uiso 1 1 calc R U . . .
H29D_2 H 0.888028 0.133371 -0.123997 0.229 Uiso 1 1 calc R U . . .
C30B_2 C 0.9204(11) 0.1043(7) -0.1599(5) 0.233 Uani 1 1 d D U . . .
H30D_2 H 0.948827 0.086981 -0.151088 0.349 Uiso 1 1 calc R U . . .
H30E_2 H 0.898022 0.090214 -0.176339 0.349 Uiso 1 1 calc R U . . .
H30F_2 H 0.950231 0.125570 -0.164836 0.349 Uiso 1 1 calc R U . . .
C31B_2 C 0.7602(6) 0.2818(4) -0.1095(2) 0.113 Uani 1 1 d D U . . .
H31C_2 H 0.767356 0.270035 -0.092786 0.136 Uiso 1 1 calc R U . . .
H31D_2 H 0.728480 0.303097 -0.105084 0.136 Uiso 1 1 calc R U . . .
C32B_2 C 0.8273(6) 0.2978(4) -0.1175(3) 0.129 Uani 1 1 d D U . . .
H32C_2 H 0.849569 0.311218 -0.100545 0.155 Uiso 1 1 calc R U . . .
H32D_2 H 0.816275 0.317997 -0.128703 0.155 Uiso 1 1 calc R U . . .
C33B_2 C 0.8817(7) 0.2760(5) -0.1317(4) 0.152 Uani 1 1 d D U . . .
H33C_2 H 0.863007 0.263360 -0.149508 0.182 Uiso 1 1 calc R U . . .
H33D_2 H 0.895812 0.255812 -0.121042 0.182 Uiso 1 1 calc R U . . .
C34B_2 C 0.9448(7) 0.3018(6) -0.1362(4) 0.155 Uani 1 1 d D U . . .
H34D_2 H 0.980573 0.286500 -0.145828 0.232 Uiso 1 1 calc R U . . .
H34E_2 H 0.931033 0.321559 -0.147055 0.232 Uiso 1 1 calc R U . . .
H34F_2 H 0.963801 0.314019 -0.118621 0.232 Uiso 1 1 calc R U . . .
C35B_2 C 0.5196(3) 0.37067(18) -0.06110(19) 0.053 Uani 1 1 d D U . . .
H35C_2 H 0.540270 0.372665 -0.079061 0.063 Uiso 1 1 calc R U . . .
H35D_2 H 0.553339 0.358241 -0.050316 0.063 Uiso 1 1 calc R U . . .
C36B_2 C 0.5084(4) 0.40905(19) -0.0474(2) 0.061 Uani 1 1 d D U . . .
H36C_2 H 0.489055 0.407035 -0.029211 0.073 Uiso 1 1 calc R U . . .
H36D_2 H 0.473326 0.421086 -0.057869 0.073 Uiso 1 1 calc R U . . .
C37B_2 C 0.5736(5) 0.4342(2) -0.0443(2) 0.074 Uani 1 1 d D U . . .
H37C_2 H 0.592247 0.436736 -0.062516 0.088 Uiso 1 1 calc R U . . .
H37D_2 H 0.609078 0.421806 -0.034261 0.088 Uiso 1 1 calc R U . . .
C38B_2 C 0.5629(7) 0.4737(3) -0.0295(3) 0.102 Uani 1 1 d D U . . .
H38D_2 H 0.607407 0.488777 -0.028096 0.153 Uiso 1 1 calc R U . . .
H38E_2 H 0.528723 0.486450 -0.039520 0.153 Uiso 1 1 calc R U . . .
H38F_2 H 0.545566 0.471510 -0.011244 0.153 Uiso 1 1 calc R U . . .
C39B_2 C 0.3474(4) 0.33149(18) -0.02974(13) 0.042 Uani 1 1 d D U . . .
H39C_2 H 0.397974 0.333771 -0.025132 0.050 Uiso 1 1 calc R U . . .
H39D_2 H 0.323241 0.318462 -0.015744 0.050 Uiso 1 1 calc R U . . .
C40B_2 C 0.3207(5) 0.37031(19) -0.02947(16) 0.052 Uani 1 1 d D U . . .
H40C_2 H 0.270586 0.367800 -0.034804 0.063 Uiso 1 1 calc R U . . .
H40D_2 H 0.345947 0.383421 -0.043168 0.063 Uiso 1 1 calc R U . . .
C41B_2 C 0.3285(6) 0.3945(2) -0.00258(18) 0.072 Uani 1 1 d D U . . .
H41C_2 H 0.377949 0.394831 0.003524 0.086 Uiso 1 1 calc R U . . .
H41D_2 H 0.299730 0.382452 0.010723 0.086 Uiso 1 1 calc R U . . .
C42B_2 C 0.3077(8) 0.4352(3) -0.0025(3) 0.106 Uani 1 1 d D U . . .
H42D_2 H 0.314354 0.449220 0.015849 0.158 Uiso 1 1 calc R U . . .
H42E_2 H 0.336837 0.447670 -0.015192 0.158 Uiso 1 1 calc R U . . .
H42F_2 H 0.258496 0.435272 -0.007982 0.158 Uiso 1 1 calc R U . . .
O1A_2 O 0.3724(3) 0.25387(15) 0.02320(9) 0.043 Uani 1 1 d D U . . .
O2A_2 O 0.3700(3) 0.32250(18) 0.05579(10) 0.055 Uani 1 1 d D U . . .
O3A_2 O 0.4625(4) 0.3806(2) 0.05117(15) 0.080 Uani 1 1 d D U . . .
O4A_2 O 0.7601(3) 0.3488(2) -0.01558(14) 0.070 Uani 1 1 d D U . . .
O5A_2 O 0.7829(3) 0.2780(2) -0.04754(11) 0.056 Uani 1 1 d D U . . .
O6A_2 O 0.5586(4) 0.1295(2) -0.04678(17) 0.086 Uani 1 1 d D U . . .
O7A_2 O 0.4247(3) 0.13859(16) -0.02490(11) 0.050 Uani 1 1 d D U . . .
O1B_2 O 0.2988(3) 0.18194(14) -0.09826(9) 0.041 Uani 1 1 d D U . . .
O2B_2 O 0.2997(4) 0.10698(18) -0.12122(13) 0.064 Uani 1 1 d D U . . .
O3B_2 O 0.4203(4) 0.07653(16) -0.14420(13) 0.070 Uani 1 1 d D U . . .
O4B_2 O 0.7136(4) 0.1788(2) -0.14781(14) 0.082 Uani 1 1 d D U . . .
O5B_2 O 0.7272(3) 0.2545(2) -0.12893(14) 0.078 Uani 1 1 d D U . . .
O6B_2 O 0.4570(3) 0.34749(15) -0.06470(12) 0.045 Uani 1 1 d D U . . .
O7B_2 O 0.3368(2) 0.30884(14) -0.05570(9) 0.036 Uani 1 1 d D U . . .
S1A_2 S 0.66378(11) 0.20592(7) -0.05146(4) 0.051 Uani 1 1 d . U . . .
S2A_2 S 0.60929(13) 0.36670(8) 0.01273(5) 0.067 Uani 1 1 d . U . . .
S1B_2 S 0.59636(11) 0.30066(6) -0.09335(4) 0.048 Uani 1 1 d . U . . .
S2B_2 S 0.56863(14) 0.12648(7) -0.14153(5) 0.059 Uani 1 1 d . U . . .
Te1A_2 Te 0.33936(2) 0.20883(2) -0.00646(2) 0.036 Uani 1 1 d D U . . .
Te1B_2 Te 0.28764(2) 0.22180(2) -0.06445(2) 0.034 Uani 1 1 d D U . . .
O1AB_2 O 0.3077(2) 0.24917(13) -0.02460(8) 0.036 Uani 1 1 d D U . . .
O2AB_2 O 0.3189(3) 0.18200(13) -0.04541(9) 0.038 Uani 1 1 d D U . . .
C1A_3 C -0.0341(4) 0.2701(3) 0.09945(16) 0.059 Uani 1 1 d D U . . .
C2A_3 C 0.0230(4) 0.2494(2) 0.08791(16) 0.050 Uani 1 1 d D U . . .
C3A_3 C 0.0876(4) 0.2676(2) 0.08359(15) 0.046 Uani 1 1 d D U . . .
C4A_3 C 0.0992(4) 0.3082(2) 0.09305(16) 0.050 Uani 1 1 d D U . . .
C5A_3 C 0.0403(4) 0.3278(2) 0.10365(17) 0.062 Uani 1 1 d D U . . .
C6A_3 C -0.0246(4) 0.3092(3) 0.10623(18) 0.068 Uani 1 1 d D U . . .
C7A_3 C 0.0068(4) 0.2103(3) 0.08246(16) 0.053 Uani 1 1 d D U . . .
C8A_3 C 0.0573(4) 0.1862(2) 0.07170(16) 0.048 Uani 1 1 d D U . . .
C9A_3 C 0.1224(4) 0.2040(2) 0.06513(15) 0.040 Uani 1 1 d D U . . .
C10A_3 C 0.1362(4) 0.2434(2) 0.07082(15) 0.040 Uani 1 1 d D U . . .
C11A_3 C 0.1630(5) 0.3287(2) 0.09566(17) 0.054 Uani 1 1 d D U . . .
C12A_3 C 0.1667(6) 0.3671(3) 0.1070(2) 0.072 Uani 1 1 d D U . . .
C13A_3 C 0.1072(6) 0.3865(3) 0.1156(2) 0.088 Uani 1 1 d D U . . .
C14A_3 C 0.0433(5) 0.3666(3) 0.1147(2) 0.078 Uani 1 1 d D U . . .
C15A_3 C -0.0756(5) 0.3315(3) 0.1190(2) 0.087 Uani 1 1 d D U . . .
C16A_3 C -0.1387(5) 0.3127(4) 0.1232(2) 0.097 Uani 1 1 d D U . . .
C17A_3 C -0.1485(5) 0.2724(4) 0.1165(2) 0.089 Uani 1 1 d D U . . .
C18A_3 C -0.0951(4) 0.2503(3) 0.10443(17) 0.071 Uani 1 1 d D U . . .
C19A_3 C 0.2596(8) 0.3986(4) 0.0857(2) 0.126 Uani 1 1 d D U . . .
H19A_3 H 0.224545 0.411603 0.075966 0.151 Uiso 1 1 calc R U . . .
H19B_3 H 0.272723 0.375394 0.073659 0.151 Uiso 1 1 calc R U . . .
C20A_3 C 0.3221(7) 0.4245(4) 0.0921(4) 0.164 Uani 1 1 d D U . . .
H20A_3 H 0.347913 0.426300 0.075141 0.197 Uiso 1 1 calc R U . . .
H20B_3 H 0.352978 0.412978 0.104550 0.197 Uiso 1 1 calc R U . . .
C21A_3 C 0.3073(11) 0.4639(4) 0.1048(3) 0.191 Uani 1 1 d D U . . .
H21A_3 H 0.350001 0.476085 0.114275 0.229 Uiso 1 1 calc R U . . .
H21B_3 H 0.270319 0.462485 0.118420 0.229 Uiso 1 1 calc R U . . .
C22A_3 C 0.2842(13) 0.4883(5) 0.0838(5) 0.217 Uani 1 1 d D U . . .
H22A_3 H 0.274907 0.514009 0.092805 0.325 Uiso 1 1 calc R U . . .
H22B_3 H 0.321076 0.490141 0.070485 0.325 Uiso 1 1 calc R U . . .
H22C_3 H 0.241454 0.476550 0.074627 0.325 Uiso 1 1 calc R U . . .
C23A_3 C 0.0704(6) 0.4504(3) 0.1210(3) 0.170 Uani 1 1 d D U . . .
H23A_3 H 0.022820 0.440411 0.124767 0.204 Uiso 1 1 calc R U . . .
H23B_3 H 0.072750 0.451577 0.101260 0.204 Uiso 1 1 calc R U . . .
C24A_3 C 0.0795(11) 0.4894(3) 0.1351(4) 0.191 Uani 1 1 d D U . . .
H24A_3 H 0.032512 0.499538 0.138230 0.229 Uiso 1 1 calc R U . . .
H24B_3 H 0.103728 0.505273 0.122639 0.229 Uiso 1 1 calc R U . . .
C25A_3 C 0.1180(13) 0.4954(5) 0.1611(4) 0.200 Uani 1 1 d D U . . .
H25A_3 H 0.168141 0.491550 0.157632 0.241 Uiso 1 1 calc R U . . .
H25B_3 H 0.101026 0.475803 0.172347 0.241 Uiso 1 1 calc R U . . .
C26A_3 C 0.1111(12) 0.5349(5) 0.1772(4) 0.190 Uani 1 1 d D U . . .
H26A_3 H 0.137982 0.536686 0.194209 0.285 Uiso 1 1 calc R U . . .
H26B_3 H 0.128941 0.554530 0.166483 0.285 Uiso 1 1 calc R U . . .
H26C_3 H 0.061730 0.538761 0.181219 0.285 Uiso 1 1 calc R U . . .
C27A_3 C -0.249036 0.337185 0.118700 0.163 Uani 1 1 d D U . . .
H27A_3 H -0.278647 0.313144 0.116145 0.195 Uiso 1 1 calc R U . . .
H27B_3 H -0.230899 0.341655 0.100743 0.195 Uiso 1 1 calc R U . . .
C28A_3 C -0.2920(7) 0.3693(4) 0.1294(3) 0.196 Uani 1 1 d D U . . .
H28A_3 H -0.261670 0.390415 0.138991 0.235 Uiso 1 1 calc R U . . .
H28B_3 H -0.316128 0.379030 0.114200 0.235 Uiso 1 1 calc R U . . .
C29A_3 C -0.3439(11) 0.3562(6) 0.1482(4) 0.229 Uani 1 1 d D U . . .
H29A_3 H -0.321881 0.355740 0.166269 0.275 Uiso 1 1 calc R U . . .
H29B_3 H -0.362063 0.329846 0.141336 0.275 Uiso 1 1 calc R U . . .
C30A_3 C -0.4035(11) 0.3833(8) 0.1507(6) 0.277 Uani 1 1 d D U . . .
H30A_3 H -0.438315 0.374739 0.163202 0.416 Uiso 1 1 calc R U . . .
H30B_3 H -0.385303 0.409222 0.157659 0.416 Uiso 1 1 calc R U . . .
H30C_3 H -0.425372 0.383400 0.132796 0.416 Uiso 1 1 calc R U . . .
C31A_3 C -0.2363(4) 0.2205(3) 0.1138(3) 0.117 Uani 1 1 d D U . . .
H31A_3 H -0.208177 0.201942 0.121946 0.141 Uiso 1 1 calc R U . . .
H31B_3 H -0.229968 0.216218 0.093931 0.141 Uiso 1 1 calc R U . . .
C32A_3 C -0.3102(5) 0.2136(4) 0.1198(3) 0.130 Uani 1 1 d D U . . .
H32A_3 H -0.338681 0.230813 0.110576 0.156 Uiso 1 1 calc R U . . .
H32B_3 H -0.317122 0.219617 0.139607 0.156 Uiso 1 1 calc R U . . .
C33A_3 C -0.3341(6) 0.1734(4) 0.1108(3) 0.144 Uani 1 1 d D U . . .
H33A_3 H -0.303840 0.156116 0.119297 0.173 Uiso 1 1 calc R U . . .
H33B_3 H -0.329372 0.167771 0.090889 0.173 Uiso 1 1 calc R U . . .
C34A_3 C -0.4094(6) 0.1653(6) 0.1182(4) 0.171 Uani 1 1 d D U . . .
H34A_3 H -0.423133 0.138411 0.111909 0.256 Uiso 1 1 calc R U . . .
H34B_3 H -0.414192 0.170294 0.137980 0.256 Uiso 1 1 calc R U . . .
H34C_3 H -0.439718 0.181947 0.109578 0.256 Uiso 1 1 calc R U . . .
C35A_3 C -0.0082(4) 0.1248(2) 0.0662(2) 0.075 Uani 1 1 d D U . . .
H35A_3 H -0.044008 0.136852 0.056121 0.090 Uiso 1 1 calc R U . . .
H35B_3 H -0.024960 0.124130 0.084919 0.090 Uiso 1 1 calc R U . . .
C36A_3 C -0.0003(5) 0.0859(2) 0.0533(2) 0.091 Uani 1 1 d D U . . .
H36A_3 H 0.035892 0.073886 0.063210 0.109 Uiso 1 1 calc R U . . .
H36B_3 H 0.015837 0.086493 0.034456 0.109 Uiso 1 1 calc R U . . .
C37A_3 C -0.0670(6) 0.0621(3) 0.0526(3) 0.114 Uani 1 1 d D U . . .
H37A_3 H -0.106153 0.076955 0.047235 0.137 Uiso 1 1 calc R U . . .
H37B_3 H -0.076501 0.055144 0.070954 0.137 Uiso 1 1 calc R U . . .
C38A_3 C -0.0614(9) 0.0263(4) 0.0327(3) 0.148 Uani 1 1 d D U . . .
H38A_3 H -0.105226 0.010674 0.032278 0.222 Uiso 1 1 calc R U . . .
H38B_3 H -0.052455 0.033296 0.014549 0.222 Uiso 1 1 calc R U . . .
H38C_3 H -0.022873 0.011537 0.038211 0.222 Uiso 1 1 calc R U . . .
C39A_3 C 0.1652(5) 0.15545(19) 0.03084(13) 0.049 Uani 1 1 d D U . . .
H39A_3 H 0.192331 0.164374 0.015830 0.058 Uiso 1 1 calc R U . . .
H39B_3 H 0.115016 0.154450 0.025671 0.058 Uiso 1 1 calc R U . . .
C40A_3 C 0.1858(5) 0.11655(19) 0.03475(16) 0.059 Uani 1 1 d D U . . .
H40A_3 H 0.160830 0.108722 0.050640 0.071 Uiso 1 1 calc R U . . .
H40B_3 H 0.236444 0.117692 0.039037 0.071 Uiso 1 1 calc R U . . .
C41A_3 C 0.1710(6) 0.0865(2) 0.01094(18) 0.072 Uani 1 1 d D U . . .
H41A_3 H 0.198210 0.093577 -0.004660 0.086 Uiso 1 1 calc R U . . .
H41B_3 H 0.120872 0.086463 0.005961 0.086 Uiso 1 1 calc R U . . .
C42A_3 C 0.1882(8) 0.0463(3) 0.0155(3) 0.101 Uani 1 1 d D U . . .
H42A_3 H 0.177045 0.028509 -0.001058 0.152 Uiso 1 1 calc R U . . .
H42B_3 H 0.238088 0.045741 0.019882 0.152 Uiso 1 1 calc R U . . .
H42C_3 H 0.160599 0.038613 0.030523 0.152 Uiso 1 1 calc R U . . .
C1B_3 C -0.0860(4) 0.2170(3) 0.02154(17) 0.061 Uani 1 1 d D U . . .
C2B_3 C -0.0376(4) 0.2481(2) 0.02149(16) 0.054 Uani 1 1 d D U . . .
C3B_3 C 0.0273(4) 0.2436(2) 0.00893(14) 0.044 Uani 1 1 d D U . . .
C4B_3 C 0.0430(4) 0.2064(2) -0.00568(15) 0.045 Uani 1 1 d D U . . .
C5B_3 C -0.0067(4) 0.1761(2) -0.00437(16) 0.055 Uani 1 1 d D U . . .
C6B_3 C -0.0707(4) 0.1813(3) 0.00945(17) 0.062 Uani 1 1 d D U . . .
C7B_3 C -0.0652(4) 0.2826(3) 0.03260(17) 0.060 Uani 1 1 d D U . . .
C8B_3 C -0.0257(4) 0.3168(3) 0.03103(19) 0.062 Uani 1 1 d D U . . .
C9B_3 C 0.0420(4) 0.3129(2) 0.02016(16) 0.052 Uani 1 1 d D U . . .
C10B_3 C 0.0681(4) 0.2778(2) 0.01049(14) 0.043 Uani 1 1 d D U . . .
C11B_3 C 0.0970(4) 0.2001(2) -0.02390(15) 0.043 Uani 1 1 d D U . . .
C12B_3 C 0.1010(4) 0.1635(2) -0.03858(18) 0.054 Uani 1 1 d D U . . .
C13B_3 C 0.0520(5) 0.1329(3) -0.0361(2) 0.064 Uani 1 1 d D U . . .
C14B_3 C -0.0042(5) 0.1397(3) -0.01878(18) 0.063 Uani 1 1 d D U . . .
C15B_3 C -0.1200(5) 0.1511(3) 0.00681(19) 0.076 Uani 1 1 d D U . . .
C16B_3 C -0.1853(5) 0.1573(4) 0.0176(2) 0.089 Uani 1 1 d D U . . .
C17B_3 C -0.2012(5) 0.1945(4) 0.0305(2) 0.087 Uani 1 1 d D U . . .
C18B_3 C -0.1504(4) 0.2250(3) 0.03271(18) 0.073 Uani 1 1 d D U . . .
C19B_3 C 0.1377(6) 0.1506(3) -0.08478(16) 0.104 Uani 1 1 d D U . . .
H19C_3 H 0.100969 0.129721 -0.087630 0.125 Uiso 1 1 calc R U . . .
H19D_3 H 0.179074 0.142061 -0.095269 0.125 Uiso 1 1 calc R U . . .
C20B_3 C 0.1116(7) 0.1855(4) -0.0950(2) 0.115 Uani 1 1 d D U . . .
H20C_3 H 0.076051 0.195988 -0.082123 0.139 Uiso 1 1 calc R U . . .
H20D_3 H 0.151230 0.204800 -0.093772 0.139 Uiso 1 1 calc R U . . .
C21B_3 C 0.0809(8) 0.1832(5) -0.1226(2) 0.146 Uani 1 1 d D U . . .
H21C_3 H 0.042052 0.163430 -0.124613 0.175 Uiso 1 1 calc R U . . .
H21D_3 H 0.116794 0.174885 -0.136012 0.175 Uiso 1 1 calc R U . . .
C22B_3 C 0.0537(9) 0.2203(5) -0.1290(3) 0.164 Uani 1 1 d D U . . .
H22D_3 H 0.034159 0.216722 -0.147472 0.246 Uiso 1 1 calc R U . . .
H22E_3 H 0.017192 0.228478 -0.116086 0.246 Uiso 1 1 calc R U . . .
H22F_3 H 0.092020 0.239946 -0.127498 0.246 Uiso 1 1 calc R U . . .
C23B_3 C 0.0245(5) 0.0650(2) -0.0541(2) 0.105 Uani 1 1 d D U . . .
H23C_3 H 0.003342 0.061139 -0.036463 0.126 Uiso 1 1 calc R U . . .
H23D_3 H 0.052685 0.042688 -0.060005 0.126 Uiso 1 1 calc R U . . .
C24B_3 C -0.0318(7) 0.0669(3) -0.0743(3) 0.128 Uani 1 1 d D U . . .
H24C_3 H -0.010343 0.070542 -0.091881 0.154 Uiso 1 1 calc R U . . .
H24D_3 H -0.059184 0.089580 -0.068440 0.154 Uiso 1 1 calc R U . . .
C25B_3 C -0.0800(8) 0.0323(4) -0.0784(4) 0.153 Uani 1 1 d D U . . .
H25C_3 H -0.100933 0.028029 -0.060864 0.184 Uiso 1 1 calc R U . . .
H25D_3 H -0.053534 0.009616 -0.085130 0.184 Uiso 1 1 calc R U . . .
C26B_3 C -0.1373(11) 0.0370(6) -0.0986(5) 0.216 Uani 1 1 d D U . . .
H26D_3 H -0.168545 0.013943 -0.101003 0.324 Uiso 1 1 calc R U . . .
H26E_3 H -0.163959 0.059278 -0.091789 0.324 Uiso 1 1 calc R U . . .
H26F_3 H -0.116627 0.040891 -0.116021 0.324 Uiso 1 1 calc R U . . .
C27B_3 C -0.3064(6) 0.1147(5) 0.0177(4) 0.140 Uani 0.1337 1 d D U P A 1
H27C_3 H -0.330941 0.109726 -0.000095 0.168 Uiso 0.1337 1 calc R U P A 1
H27D_3 H -0.331398 0.134696 0.029251 0.168 Uiso 0.1337 1 calc R U P A 1
C28B_3 C -0.3090(8) 0.0798(4) 0.0304(3) 0.157 Uani 1 1 d D U . . .
H28C_3 H -0.354767 0.076978 0.039161 0.188 Uiso 0.1337 1 calc R U P A 1
H28D_3 H -0.272218 0.081855 0.044720 0.188 Uiso 0.1337 1 calc R U P A 1
H28E_3 H -0.351015 0.091664 0.024242 0.188 Uiso 0.8663 1 calc R U P A 2
H28F_3 H -0.320686 0.070804 0.047928 0.188 Uiso 0.8663 1 calc R U P A 2
C29B_3 C -0.2988(9) 0.0453(5) 0.0109(4) 0.179 Uani 1 1 d D U . . .
H29C_3 H -0.259583 0.031149 0.016983 0.215 Uiso 1 1 calc R U . . .
H29D_3 H -0.287380 0.052809 -0.007154 0.215 Uiso 1 1 calc R U . . .
C30B_3 C -0.3657(11) 0.0200(6) 0.0088(4) 0.202 Uani 1 1 d D U . . .
H30D_3 H -0.359363 -0.003037 -0.004195 0.303 Uiso 1 1 calc R U . . .
H30E_3 H -0.376507 0.012518 0.026647 0.303 Uiso 1 1 calc R U . . .
H30F_3 H -0.404225 0.034117 0.002579 0.303 Uiso 1 1 calc R U . . .
C31B_3 C -0.3209(5) 0.2105(4) 0.02491(18) 0.116 Uani 1 1 d D U . . .
H31C_3 H -0.343762 0.186731 0.015168 0.139 Uiso 1 1 calc R U . . .
H31D_3 H -0.301403 0.225991 0.011288 0.139 Uiso 1 1 calc R U . . .
C32B_3 C -0.3723(5) 0.2324(4) 0.0417(2) 0.123 Uani 1 1 d D U . . .
H32C_3 H -0.385631 0.218479 0.057070 0.147 Uiso 1 1 calc R U . . .
H32D_3 H -0.414974 0.234291 0.030636 0.147 Uiso 1 1 calc R U . . .
C33B_3 C -0.3442(6) 0.2716(4) 0.0524(3) 0.129 Uani 1 1 d D U . . .
H33C_3 H -0.330284 0.285229 0.037008 0.155 Uiso 1 1 calc R U . . .
H33D_3 H -0.301865 0.269540 0.063600 0.155 Uiso 1 1 calc R U . . .
C34B_3 C -0.3961(6) 0.2948(5) 0.0694(3) 0.144 Uani 1 1 d D U . . .
H34D_3 H -0.374904 0.320280 0.075918 0.216 Uiso 1 1 calc R U . . .
H34E_3 H -0.437825 0.297492 0.058364 0.216 Uiso 1 1 calc R U . . .
H34F_3 H -0.409392 0.281795 0.084969 0.216 Uiso 1 1 calc R U . . .
C35B_3 C -0.1109(5) 0.3637(2) 0.0482(3) 0.123 Uani 1 1 d D U . . .
H35C_3 H -0.119692 0.350135 0.064166 0.148 Uiso 1 1 calc R U . . .
H35D_3 H -0.147441 0.354334 0.034414 0.148 Uiso 1 1 calc R U . . .
C36B_3 C -0.1194(7) 0.4040(3) 0.0565(4) 0.144 Uani 1 1 d D U . . .
H36C_3 H -0.118709 0.417737 0.040317 0.173 Uiso 1 1 calc R U . . .
H36D_3 H -0.080256 0.414831 0.068728 0.173 Uiso 1 1 calc R U . . .
C37B_3 C -0.1867(8) 0.4094(4) 0.0707(4) 0.168 Uani 1 1 d D U . . .
H37C_3 H -0.190568 0.393040 0.085377 0.202 Uiso 1 1 calc R U . . .
H37D_3 H -0.226476 0.402413 0.057790 0.202 Uiso 1 1 calc R U . . .
C38B_3 C -0.1870(12) 0.4513(5) 0.0822(5) 0.213 Uani 1 1 d D U . . .
H38D_3 H -0.230722 0.456284 0.091853 0.320 Uiso 1 1 calc R U . . .
H38E_3 H -0.147362 0.457738 0.094879 0.320 Uiso 1 1 calc R U . . .
H38F_3 H -0.183090 0.467064 0.067429 0.320 Uiso 1 1 calc R U . . .
C39B_3 C 0.1007(7) 0.3730(3) 0.03821(18) 0.085 Uani 1 1 d D U . . .
H39C_3 H 0.137574 0.363345 0.049234 0.102 Uiso 1 1 calc R U . . .
H39D_3 H 0.059409 0.377684 0.049790 0.102 Uiso 1 1 calc R U . . .
C40B_3 C 0.1260(8) 0.4090(3) 0.0292(3) 0.129 Uani 1 1 d D U . . .
H40C_3 H 0.173968 0.405488 0.022319 0.155 Uiso 1 1 calc R U . . .
H40D_3 H 0.129468 0.428872 0.045246 0.155 Uiso 1 1 calc R U . . .
C41B_3 C 0.0849(11) 0.4239(5) 0.0081(3) 0.161 Uani 1 1 d D U . . .
H41C_3 H 0.052374 0.403342 -0.000908 0.193 Uiso 1 1 calc R U . . .
H41D_3 H 0.116612 0.432309 -0.005813 0.193 Uiso 1 1 calc R U . . .
C42B_3 C 0.0439(13) 0.4572(6) 0.0203(5) 0.236 Uani 1 1 d D U . . .
H42D_3 H 0.016878 0.466779 0.006007 0.354 Uiso 1 1 calc R U . . .
H42E_3 H 0.011996 0.448827 0.033899 0.354 Uiso 1 1 calc R U . . .
H42F_3 H 0.076142 0.477753 0.029000 0.354 Uiso 1 1 calc R U . . .
O1A_3 O 0.2234(3) 0.31046(16) 0.08984(10) 0.049 Uani 1 1 d D U . . .
O2A_3 O 0.2297(5) 0.3875(2) 0.11007(16) 0.089 Uani 1 1 d D U . . .
O3A_3 O 0.1182(6) 0.4239(3) 0.1275(2) 0.131 Uani 1 1 d D U . . .
O4A_3 O -0.1917(4) 0.3329(4) 0.13644(16) 0.128 Uani 1 1 d D U . . .
O5A_3 O -0.2115(4) 0.2581(3) 0.12397(16) 0.114 Uani 1 1 d D U . . .
O6A_3 O 0.0551(3) 0.14770(18) 0.06725(12) 0.059 Uani 1 1 d D U . . .
O7A_3 O 0.1772(3) 0.18218(15) 0.05506(10) 0.043 Uani 1 1 d D U . . .
O1B_3 O 0.1431(3) 0.22814(16) -0.02887(10) 0.042 Uani 1 1 d D U . . .
O2B_3 O 0.1563(3) 0.1581(2) -0.05648(13) 0.069 Uani 1 1 d D U . . .
O3B_3 O 0.0684(4) 0.0984(2) -0.05047(17) 0.088 Uani 1 1 d D U . . .
O4B_3 O -0.2374(4) 0.1285(3) 0.01401(18) 0.121 Uani 1 1 d D U . . .
O5B_3 O -0.2658(3) 0.2011(3) 0.04237(14) 0.102 Uani 1 1 d D U . . .
O6B_3 O -0.0462(4) 0.3532(2) 0.03763(16) 0.084 Uani 1 1 d D U . . .
O7B_3 O 0.0822(3) 0.34488(18) 0.01565(12) 0.061 Uani 1 1 d D U . . .
S1A_3 S -0.08089(12) 0.20096(10) 0.09315(5) 0.073 Uani 1 1 d . U . . .
S2A_3 S -0.04181(19) 0.37850(11) 0.12757(6) 0.099 Uani 1 1 d . U . . .
S1B_3 S -0.15298(12) 0.27386(11) 0.04356(5) 0.078 Uani 1 1 d . U . . .
S2B_3 S -0.08397(16) 0.11216(10) -0.01340(6) 0.084 Uani 1 1 d . U . . .
Te1A_3 Te 0.23054(3) 0.26757(2) 0.05782(2) 0.037 Uani 1 1 d D U . . .
Te1B_3 Te 0.17413(3) 0.27530(2) -0.00058(2) 0.038 Uani 1 1 d D U . . .
O1AB_3 O 0.1989(3) 0.30540(15) 0.03710(10) 0.044 Uani 1 1 d D U . . .
O2AB_3 O 0.2077(2) 0.23693(14) 0.01924(9) 0.036 Uani 1 1 d D U . . .
C27D_3 C -0.2553(9) 0.1100(5) 0.0361(3) 0.142 Uani 0.8663 1 d D U P A 2
H27E_3 H -0.271518 0.129240 0.050785 0.170 Uiso 0.8663 1 calc R U P A 2
H27F_3 H -0.212928 0.099109 0.042858 0.170 Uiso 0.8663 1 calc R U P A 2
C1A_4 C 0.0461(4) 0.1946(2) 0.22511(16) 0.051 Uani 1 1 d D U . . .
C2A_4 C 0.1172(4) 0.1952(2) 0.21723(15) 0.047 Uani 1 1 d D U . . .
C3A_4 C 0.1584(4) 0.2288(2) 0.21965(14) 0.041 Uani 1 1 d D U . . .
C4A_4 C 0.1301(4) 0.2647(2) 0.23203(16) 0.047 Uani 1 1 d D U . . .
C5A_4 C 0.0593(4) 0.2631(2) 0.23872(17) 0.053 Uani 1 1 d D U . . .
C6A_4 C 0.0177(4) 0.2286(2) 0.23560(16) 0.053 Uani 1 1 d D U . . .
C7A_4 C 0.1398(4) 0.1579(2) 0.20936(16) 0.048 Uani 1 1 d D U . . .
C8A_4 C 0.2091(4) 0.1543(2) 0.20237(17) 0.052 Uani 1 1 d D U . . .
C9A_4 C 0.2523(4) 0.1881(2) 0.20201(15) 0.045 Uani 1 1 d D U . . .
C10A_4 C 0.2269(4) 0.2244(2) 0.21040(15) 0.046 Uani 1 1 d D U . . .
C11A_4 C 0.1700(4) 0.2979(2) 0.24151(16) 0.050 Uani 1 1 d D U . . .
C12A_4 C 0.1355(5) 0.3287(3) 0.25574(19) 0.060 Uani 1 1 d D U . . .
C13A_4 C 0.0633(5) 0.3275(3) 0.2605(2) 0.067 Uani 1 1 d D U . . .
C14A_4 C 0.0251(5) 0.2936(2) 0.25295(19) 0.061 Uani 1 1 d D U . . .
C15A_4 C -0.0481(4) 0.2294(3) 0.24653(18) 0.063 Uani 1 1 d D U . . .
C16A_4 C -0.0855(5) 0.1946(3) 0.24628(19) 0.070 Uani 1 1 d D U . . .
C17A_4 C -0.0571(5) 0.1599(3) 0.23500(18) 0.069 Uani 1 1 d D U . . .
C18A_4 C 0.0114(4) 0.1595(2) 0.22460(17) 0.055 Uani 1 1 d D U . . .
C19A_4 C 0.1976(7) 0.3635(2) 0.29208(19) 0.098 Uani 1 1 d D U . . .
H19A_4 H 0.231588 0.343536 0.293285 0.118 Uiso 1 1 calc R U . . .
H19B_4 H 0.157407 0.358317 0.303660 0.118 Uiso 1 1 calc R U . . .
C20A_4 C 0.2308(7) 0.4017(3) 0.3020(3) 0.122 Uani 1 1 d D U . . .
H20A_4 H 0.267574 0.407822 0.289146 0.146 Uiso 1 1 calc R U . . .
H20B_4 H 0.253838 0.400567 0.319771 0.146 Uiso 1 1 calc R U . . .
C21A_4 C 0.1812(8) 0.4329(3) 0.3051(4) 0.145 Uani 1 1 d D U . . .
H21A_4 H 0.141790 0.425390 0.316312 0.175 Uiso 1 1 calc R U . . .
H21B_4 H 0.161912 0.435727 0.286924 0.175 Uiso 1 1 calc R U . . .
C22A_4 C 0.2127(11) 0.4709(3) 0.3178(5) 0.201 Uani 1 1 d D U . . .
H22A_4 H 0.176872 0.490038 0.319115 0.302 Uiso 1 1 calc R U . . .
H22B_4 H 0.230802 0.468655 0.335953 0.302 Uiso 1 1 calc R U . . .
H22C_4 H 0.250953 0.479007 0.306522 0.302 Uiso 1 1 calc R U . . .
C23A_4 C -0.0297(5) 0.3698(2) 0.2682(3) 0.126 Uani 1 1 d D U . . .
H23A_4 H -0.063569 0.348065 0.269642 0.151 Uiso 1 1 calc R U . . .
H23B_4 H -0.029393 0.374491 0.249002 0.151 Uiso 1 1 calc R U . . .
C24A_4 C -0.0533(8) 0.4040(3) 0.2851(3) 0.146 Uani 1 1 d D U . . .
H24A_4 H -0.041446 0.402905 0.304383 0.175 Uiso 1 1 calc R U . . .
H24B_4 H -0.104586 0.405239 0.283290 0.175 Uiso 1 1 calc R U . . .
C25A_4 C -0.0182(10) 0.4381(4) 0.2760(4) 0.161 Uani 1 1 d D U . . .
H25A_4 H -0.024352 0.437129 0.256127 0.193 Uiso 1 1 calc R U . . .
H25B_4 H 0.032447 0.438653 0.280228 0.193 Uiso 1 1 calc R U . . .
C26A_4 C -0.0497(11) 0.4738(4) 0.2904(4) 0.176 Uani 1 1 d D U . . .
H26A_4 H -0.026520 0.496587 0.284444 0.264 Uiso 1 1 calc R U . . .
H26B_4 H -0.099734 0.473222 0.286035 0.264 Uiso 1 1 calc R U . . .
H26C_4 H -0.043086 0.474743 0.310071 0.264 Uiso 1 1 calc R U . . .
C27A_4 C -0.1647(6) 0.2120(3) 0.2816(2) 0.114 Uani 1 1 d D U . . .
H27A_4 H -0.165754 0.239336 0.279019 0.137 Uiso 1 1 calc R U . . .
H27B_4 H -0.125504 0.209503 0.294308 0.137 Uiso 1 1 calc R U . . .
C28A_4 C -0.2302(6) 0.2007(4) 0.2939(3) 0.114 Uani 1 1 d D U . . .
H28A_4 H -0.269263 0.198555 0.280559 0.137 Uiso 1 1 calc R U . . .
H28B_4 H -0.241276 0.219602 0.309657 0.137 Uiso 1 1 calc R U . . .
C29A_4 C -0.2183(7) 0.1631(4) 0.3027(3) 0.127 Uani 1 1 d D U . . .
H29A_4 H -0.173893 0.164294 0.313170 0.152 Uiso 1 1 calc R U . . .
H29B_4 H -0.215204 0.143329 0.286621 0.152 Uiso 1 1 calc R U . . .
C30A_4 C -0.2785(9) 0.1529(6) 0.3200(4) 0.166 Uani 1 1 d D U . . .
H30A_4 H -0.271547 0.127942 0.326029 0.249 Uiso 1 1 calc R U . . .
H30B_4 H -0.280973 0.172494 0.335873 0.249 Uiso 1 1 calc R U . . .
H30C_4 H -0.322140 0.151601 0.309417 0.249 Uiso 1 1 calc R U . . .
C31A_4 C -0.1341(9) 0.1098(4) 0.2144(2) 0.138 Uani 1 1 d D U . . .
H31A_4 H -0.106488 0.110890 0.197776 0.166 Uiso 1 1 calc R U . . .
H31B_4 H -0.173923 0.126531 0.213367 0.166 Uiso 1 1 calc R U . . .
C32A_4 C -0.1619(10) 0.0706(4) 0.2144(3) 0.160 Uani 1 1 d D U . . .
H32A_4 H -0.125008 0.053344 0.207379 0.192 Uiso 1 1 calc R U . . .
H32B_4 H -0.201136 0.066354 0.201021 0.192 Uiso 1 1 calc R U . . .
C33A_4 C -0.1870(12) 0.0579(5) 0.2396(3) 0.179 Uani 1 1 d D U . . .
H33A_4 H -0.226461 0.073328 0.246609 0.215 Uiso 1 1 calc R U . . .
H33B_4 H -0.149095 0.061443 0.253496 0.215 Uiso 1 1 calc R U . . .
C34A_4 C -0.2108(13) 0.0160(5) 0.2339(5) 0.211 Uani 1 1 d D U . . .
H34A_4 H -0.227688 0.007160 0.250630 0.317 Uiso 1 1 calc R U . . .
H34B_4 H -0.248519 0.012746 0.220199 0.317 Uiso 1 1 calc R U . . .
H34C_4 H -0.171389 0.000897 0.227065 0.317 Uiso 1 1 calc R U . . .
C35A_4 C 0.2115(4) 0.0847(2) 0.1894(2) 0.076 Uani 1 1 d D U . . .
H35A_4 H 0.171083 0.087017 0.177277 0.092 Uiso 1 1 calc R U . . .
H35B_4 H 0.193654 0.074505 0.205816 0.092 Uiso 1 1 calc R U . . .
C36A_4 C 0.2602(5) 0.0579(2) 0.1754(2) 0.086 Uani 1 1 d D U . . .
H36A_4 H 0.300712 0.056044 0.187632 0.103 Uiso 1 1 calc R U . . .
H36B_4 H 0.277927 0.068390 0.159136 0.103 Uiso 1 1 calc R U . . .
C37A_4 C 0.2283(7) 0.0188(3) 0.1670(3) 0.102 Uani 1 1 d D U . . .
H37A_4 H 0.183639 0.020525 0.157147 0.122 Uiso 1 1 calc R U . . .
H37B_4 H 0.218258 0.006085 0.183239 0.122 Uiso 1 1 calc R U . . .
C38A_4 C 0.2779(9) -0.0047(4) 0.1487(3) 0.130 Uani 1 1 d D U . . .
H38A_4 H 0.256667 -0.030478 0.143227 0.195 Uiso 1 1 calc R U . . .
H38B_4 H 0.287336 0.007747 0.132566 0.195 Uiso 1 1 calc R U . . .
H38C_4 H 0.321880 -0.006662 0.158602 0.195 Uiso 1 1 calc R U . . .
C39A_4 C 0.3420(4) 0.1667(2) 0.17094(13) 0.050 Uani 1 1 d D U . . .
H39A_4 H 0.356015 0.185684 0.158749 0.060 Uiso 1 1 calc R U . . .
H39B_4 H 0.301828 0.150738 0.162379 0.060 Uiso 1 1 calc R U . . .
C40A_4 C 0.4010(4) 0.1421(3) 0.17446(15) 0.057 Uani 1 1 d D U . . .
H40A_4 H 0.386202 0.123220 0.186620 0.069 Uiso 1 1 calc R U . . .
H40B_4 H 0.440193 0.158290 0.183601 0.069 Uiso 1 1 calc R U . . .
C41A_4 C 0.4271(5) 0.1209(3) 0.14877(15) 0.062 Uani 1 1 d D U . . .
H41A_4 H 0.443354 0.139660 0.136764 0.074 Uiso 1 1 calc R U . . .
H41B_4 H 0.387809 0.105054 0.139340 0.074 Uiso 1 1 calc R U . . .
C42A_4 C 0.4861(6) 0.0952(3) 0.1532(2) 0.082 Uani 1 1 d D U . . .
H42A_4 H 0.500763 0.082180 0.135676 0.122 Uiso 1 1 calc R U . . .
H42B_4 H 0.525662 0.110742 0.162139 0.122 Uiso 1 1 calc R U . . .
H42C_4 H 0.470070 0.076107 0.164717 0.122 Uiso 1 1 calc R U . . .
C1B_4 C 0.0502(4) 0.1624(2) 0.14453(15) 0.047 Uani 1 1 d D U . . .
C2B_4 C 0.0696(4) 0.2016(2) 0.14893(15) 0.043 Uani 1 1 d D U . . .
C3B_4 C 0.1359(4) 0.2156(2) 0.14153(14) 0.040 Uani 1 1 d D U . . .
C4B_4 C 0.1843(4) 0.1880(2) 0.12894(14) 0.040 Uani 1 1 d D U . . .
C5B_4 C 0.1624(4) 0.1491(2) 0.12529(15) 0.043 Uani 1 1 d D U . . .
C6B_4 C 0.0963(4) 0.1364(2) 0.13347(16) 0.046 Uani 1 1 d D U . . .
C7B_4 C 0.0150(4) 0.2238(2) 0.15956(15) 0.049 Uani 1 1 d D U . . .
C8B_4 C 0.0272(4) 0.2635(2) 0.16349(15) 0.050 Uani 1 1 d D U . . .
C9B_4 C 0.0959(4) 0.2782(2) 0.15829(16) 0.049 Uani 1 1 d D U . . .
C10B_4 C 0.1488(4) 0.2550(2) 0.14788(15) 0.043 Uani 1 1 d D U . . .
C11B_4 C 0.2469(4) 0.1977(2) 0.11663(14) 0.040 Uani 1 1 d D U . . .
C12B_4 C 0.2871(4) 0.1679(2) 0.10423(15) 0.043 Uani 1 1 d D U . . .
C13B_4 C 0.2646(4) 0.1288(2) 0.10153(16) 0.046 Uani 1 1 d D U . . .
C14B_4 C 0.2008(4) 0.1191(2) 0.11207(16) 0.047 Uani 1 1 d D U . . .
C15B_4 C 0.0777(4) 0.0980(2) 0.12695(17) 0.052 Uani 1 1 d D U . . .
C16B_4 C 0.0093(5) 0.0860(3) 0.13230(19) 0.062 Uani 1 1 d D U . . .
C17B_4 C -0.0385(5) 0.1129(3) 0.14396(18) 0.062 Uani 1 1 d D U . . .
C18B_4 C -0.0178(4) 0.1519(3) 0.15059(16) 0.055 Uani 1 1 d D U . . .
C19B_4 C 0.3582(4) 0.1831(3) 0.06761(14) 0.056 Uani 1 1 d D U . . .
H19C_4 H 0.343268 0.209162 0.065804 0.067 Uiso 1 1 calc R U . . .
H19D_4 H 0.326788 0.164381 0.056081 0.067 Uiso 1 1 calc R U . . .
C20B_4 C 0.4311(4) 0.1792(3) 0.0584(2) 0.080 Uani 1 1 d D U . . .
H20C_4 H 0.436599 0.190915 0.041428 0.096 Uiso 1 1 calc R U . . .
H20D_4 H 0.462948 0.193699 0.072270 0.096 Uiso 1 1 calc R U . . .
C21B_4 C 0.4522(6) 0.1392(3) 0.0533(3) 0.114 Uani 1 1 d D U . . .
H21C_4 H 0.417344 0.123980 0.040976 0.137 Uiso 1 1 calc R U . . .
H21D_4 H 0.451848 0.128343 0.070708 0.137 Uiso 1 1 calc R U . . .
C22B_4 C 0.5237(7) 0.1350(5) 0.0410(4) 0.141 Uani 1 1 d D U . . .
H22D_4 H 0.534480 0.107872 0.038203 0.211 Uiso 1 1 calc R U . . .
H22E_4 H 0.524278 0.145053 0.023549 0.211 Uiso 1 1 calc R U . . .
H22F_4 H 0.558817 0.149420 0.053310 0.211 Uiso 1 1 calc R U . . .
C23B_4 C 0.2981(4) 0.0648(2) 0.0841(2) 0.072 Uani 1 1 d D U . . .
H23C_4 H 0.253702 0.058442 0.073784 0.087 Uiso 1 1 calc R U . . .
H23D_4 H 0.292433 0.055836 0.102065 0.087 Uiso 1 1 calc R U . . .
C24B_4 C 0.3539(5) 0.0441(3) 0.0697(2) 0.083 Uani 1 1 d D U . . .
H24C_4 H 0.363478 0.055270 0.052757 0.099 Uiso 1 1 calc R U . . .
H24D_4 H 0.337588 0.017041 0.064547 0.099 Uiso 1 1 calc R U . . .
C25B_4 C 0.4195(5) 0.0454(4) 0.0857(2) 0.095 Uani 1 1 d D U . . .
H25C_4 H 0.411004 0.032524 0.101998 0.114 Uiso 1 1 calc R U . . .
H25D_4 H 0.434330 0.072490 0.091981 0.114 Uiso 1 1 calc R U . . .
C26B_4 C 0.4778(7) 0.0262(4) 0.0695(3) 0.124 Uani 1 1 d D U . . .
H26D_4 H 0.520181 0.027678 0.080848 0.186 Uiso 1 1 calc R U . . .
H26E_4 H 0.463740 -0.000761 0.063580 0.186 Uiso 1 1 calc R U . . .
H26F_4 H 0.487062 0.039196 0.053565 0.186 Uiso 1 1 calc R U . . .
C27B_4 C -0.0286(8) 0.0261(4) 0.1461(3) 0.130 Uani 1 1 d D U . . .
H27C_4 H -0.037324 -0.000761 0.137640 0.156 Uiso 1 1 calc R U . . .
H27D_4 H -0.072970 0.034890 0.154233 0.156 Uiso 1 1 calc R U . . .
C28B_4 C 0.0222(9) 0.0264(5) 0.1678(3) 0.161 Uani 1 1 d D U . . .
H28C_4 H 0.026625 0.052562 0.178053 0.193 Uiso 1 1 calc R U . . .
H28D_4 H 0.068246 0.020578 0.159822 0.193 Uiso 1 1 calc R U . . .
C29B_4 C 0.0048(12) -0.0012(5) 0.1870(3) 0.187 Uani 1 1 d D U . . .
H29C_4 H 0.018464 -0.026712 0.178543 0.224 Uiso 1 1 calc R U . . .
H29D_4 H -0.046721 -0.002644 0.188693 0.224 Uiso 1 1 calc R U . . .
C30B_4 C 0.0356(14) 0.0054(7) 0.2154(4) 0.227 Uani 1 1 d D U . . .
H30D_4 H 0.019020 -0.015248 0.225445 0.341 Uiso 1 1 calc R U . . .
H30E_4 H 0.086722 0.005842 0.214478 0.341 Uiso 1 1 calc R U . . .
H30F_4 H 0.021159 0.030050 0.224686 0.341 Uiso 1 1 calc R U . . .
C31B_4 C -0.1501(6) 0.1001(5) 0.1262(3) 0.132 Uani 1 1 d D U . . .
H31C_4 H -0.131285 0.084499 0.110030 0.158 Uiso 1 1 calc R U . . .
H31D_4 H -0.152128 0.126778 0.122192 0.158 Uiso 1 1 calc R U . . .
C32B_4 C -0.2213(6) 0.0850(6) 0.1314(3) 0.151 Uani 1 1 d D U . . .
H32C_4 H -0.247938 0.105048 0.142139 0.181 Uiso 1 1 calc R U . . .
H32D_4 H -0.219331 0.062750 0.141590 0.181 Uiso 1 1 calc R U . . .
C33B_4 C -0.2547(7) 0.0734(6) 0.1042(3) 0.164 Uani 1 1 d D U . . .
H33C_4 H -0.222733 0.057349 0.092596 0.196 Uiso 1 1 calc R U . . .
H33D_4 H -0.262641 0.096560 0.095528 0.196 Uiso 1 1 calc R U . . .
C34B_4 C -0.3230(8) 0.0514(6) 0.1061(4) 0.188 Uani 1 1 d D U . . .
H34D_4 H -0.343310 0.044245 0.087839 0.282 Uiso 1 1 calc R U . . .
H34E_4 H -0.315163 0.028174 0.114343 0.282 Uiso 1 1 calc R U . . .
H34F_4 H -0.355050 0.067364 0.117274 0.282 Uiso 1 1 calc R U . . .
C35B_4 C -0.0831(4) 0.2827(2) 0.1842(2) 0.084 Uani 1 1 d D U . . .
H35C_4 H -0.072646 0.267469 0.198919 0.101 Uiso 1 1 calc R U . . .
H35D_4 H -0.116556 0.267303 0.171354 0.101 Uiso 1 1 calc R U . . .
C36B_4 C -0.1154(5) 0.3178(3) 0.1957(2) 0.105 Uani 1 1 d D U . . .
H36C_4 H -0.119752 0.334609 0.181374 0.126 Uiso 1 1 calc R U . . .
H36D_4 H -0.084324 0.331503 0.210207 0.126 Uiso 1 1 calc R U . . .
C37B_4 C -0.1853(6) 0.3109(4) 0.2071(3) 0.128 Uani 1 1 d D U . . .
H37C_4 H -0.182859 0.291061 0.219418 0.153 Uiso 1 1 calc R U . . .
H37D_4 H -0.218853 0.301189 0.192193 0.153 Uiso 1 1 calc R U . . .
C38B_4 C -0.2109(7) 0.3474(5) 0.2226(3) 0.180 Uani 1 1 d D U . . .
H38D_4 H -0.257127 0.342289 0.229972 0.270 Uiso 1 1 calc R U . . .
H38E_4 H -0.178058 0.356795 0.237515 0.270 Uiso 1 1 calc R U . . .
H38F_4 H -0.214001 0.366909 0.210328 0.270 Uiso 1 1 calc R U . . .
C39B_4 C 0.0920(5) 0.3420(2) 0.18403(17) 0.072 Uani 1 1 d D U . . .
H39C_4 H 0.092167 0.327849 0.199970 0.087 Uiso 1 1 calc R U . . .
H39D_4 H 0.043919 0.350058 0.181397 0.087 Uiso 1 1 calc R U . . .
C40B_4 C 0.1397(6) 0.3760(2) 0.1894(2) 0.087 Uani 1 1 d D U . . .
H40C_4 H 0.145353 0.387827 0.172465 0.104 Uiso 1 1 calc R U . . .
H40D_4 H 0.186130 0.368245 0.194845 0.104 Uiso 1 1 calc R U . . .
C41B_4 C 0.1134(6) 0.4050(3) 0.2112(2) 0.102 Uani 1 1 d D U . . .
H41C_4 H 0.103746 0.392493 0.227522 0.122 Uiso 1 1 calc R U . . .
H41D_4 H 0.068908 0.414346 0.204970 0.122 Uiso 1 1 calc R U . . .
C42B_4 C 0.1647(9) 0.4388(4) 0.2186(3) 0.144 Uani 1 1 d D U . . .
H42D_4 H 0.144944 0.456838 0.232964 0.216 Uiso 1 1 calc R U . . .
H42E_4 H 0.208538 0.429817 0.225192 0.216 Uiso 1 1 calc R U . . .
H42F_4 H 0.173689 0.451677 0.202633 0.216 Uiso 1 1 calc R U . . .
O1A_4 O 0.2406(3) 0.30026(16) 0.23912(10) 0.048 Uani 1 1 d D U . . .
O2A_4 O 0.1740(4) 0.36211(19) 0.26459(13) 0.073 Uani 1 1 d D U . . .
O3A_4 O 0.0375(4) 0.3595(2) 0.27555(16) 0.089 Uani 1 1 d D U . . .
O4A_4 O -0.1518(4) 0.1901(3) 0.25643(13) 0.088 Uani 1 1 d D U . . .
O5A_4 O -0.0923(5) 0.1250(3) 0.23665(15) 0.098 Uani 1 1 d D U . . .
O6A_4 O 0.2446(4) 0.12129(16) 0.19707(13) 0.064 Uani 1 1 d D U . . .
O7A_4 O 0.3217(3) 0.18634(17) 0.19661(10) 0.048 Uani 1 1 d D U . . .
O1B_4 O 0.2674(3) 0.23510(16) 0.11525(9) 0.042 Uani 1 1 d D U . . .
O2B_4 O 0.3531(3) 0.17654(17) 0.09509(10) 0.047 Uani 1 1 d D U . . .
O3B_4 O 0.3104(3) 0.10485(16) 0.08798(12) 0.056 Uani 1 1 d D U . . .
O4B_4 O -0.0119(4) 0.0483(2) 0.12550(15) 0.085 Uani 1 1 d D U . . .
O5B_4 O -0.1052(4) 0.0991(3) 0.14853(14) 0.083 Uani 1 1 d D U . . .
O6B_4 O -0.0209(3) 0.2901(2) 0.17041(12) 0.068 Uani 1 1 d D U . . .
O7B_4 O 0.1116(3) 0.31711(17) 0.16056(11) 0.056 Uani 1 1 d D U . . .
S1A_4 S 0.06916(14) 0.12366(7) 0.21251(5) 0.059 Uani 1 1 d . U . . .
S2A_4 S -0.06174(14) 0.27722(9) 0.26090(5) 0.071 Uani 1 1 d . U . . .
S1B_4 S -0.06041(12) 0.19337(8) 0.16367(5) 0.060 Uani 1 1 d . U . . .
S2B_4 S 0.14762(14) 0.07483(7) 0.11049(5) 0.059 Uani 1 1 d . U . . .
Te1A_4 Te 0.29213(3) 0.27232(2) 0.20663(2) 0.042 Uani 1 1 d D U . . .
Te1B_4 Te 0.25009(3) 0.27864(2) 0.14662(2) 0.041 Uani 1 1 d D U . . .
O1AB_4 O 0.2357(3) 0.30229(15) 0.18660(10) 0.045 Uani 1 1 d D U . . .
O2AB_4 O 0.3067(3) 0.24875(16) 0.16666(10) 0.045 Uani 1 1 d D U . . .
C1A_5 C 0.2214(4) 0.0981(2) 0.34486(16) 0.045 Uani 1 1 d D U . . .
C2A_5 C 0.2754(4) 0.12650(19) 0.34355(15) 0.041 Uani 1 1 d D U . . .
C3A_5 C 0.2646(3) 0.16539(19) 0.35089(14) 0.036 Uani 1 1 d D U . . .
C4A_5 C 0.1964(4) 0.1765(2) 0.36140(15) 0.040 Uani 1 1 d D U . . .
C5A_5 C 0.1428(4) 0.1478(2) 0.36103(15) 0.043 Uani 1 1 d D U . . .
C6A_5 C 0.1561(4) 0.1087(2) 0.35306(16) 0.044 Uani 1 1 d D U . . .
C7A_5 C 0.3386(4) 0.1107(2) 0.33544(16) 0.045 Uani 1 1 d D U . . .
C8A_5 C 0.3965(4) 0.1355(2) 0.33442(16) 0.045 Uani 1 1 d D U . . .
C9A_5 C 0.3876(4) 0.1755(2) 0.33990(15) 0.040 Uani 1 1 d D U . . .
C10A_5 C 0.3224(3) 0.1897(2) 0.34733(14) 0.035 Uani 1 1 d D U . . .
C11A_5 C 0.1805(4) 0.2130(2) 0.37334(15) 0.039 Uani 1 1 d D U . . .
C12A_5 C 0.1118(4) 0.2193(2) 0.38207(17) 0.047 Uani 1 1 d D U . . .
C13A_5 C 0.0591(4) 0.1900(2) 0.38085(19) 0.052 Uani 1 1 d D U . . .
C14A_5 C 0.0757(4) 0.1529(2) 0.37096(17) 0.048 Uani 1 1 d D U . . .
C15A_5 C 0.1021(4) 0.0821(2) 0.35605(18) 0.051 Uani 1 1 d D U . . .
C16A_5 C 0.1168(5) 0.0437(2) 0.3494(2) 0.059 Uani 1 1 d D U . . .
C17A_5 C 0.1837(5) 0.0327(2) 0.34110(19) 0.059 Uani 1 1 d D U . . .
C18A_5 C 0.2373(5) 0.0605(2) 0.33847(17) 0.052 Uani 1 1 d D U . . .
C19A_5 C 0.0899(5) 0.2681(3) 0.41970(16) 0.076 Uani 1 1 d D U . . .
H19A_5 H 0.136985 0.269810 0.428259 0.091 Uiso 1 1 calc R U . . .
H19B_5 H 0.060454 0.249060 0.428009 0.091 Uiso 1 1 calc R U . . .
C20A_5 C 0.0582(5) 0.3063(3) 0.4240(3) 0.100 Uani 1 1 d D U . . .
H20A_5 H 0.064942 0.317317 0.443301 0.119 Uiso 1 1 calc R U . . .
H20B_5 H 0.083569 0.323657 0.412900 0.119 Uiso 1 1 calc R U . . .
C21A_5 C -0.0174(5) 0.3054(4) 0.4170(3) 0.113 Uani 1 1 d D U . . .
H21A_5 H -0.025389 0.291176 0.398639 0.136 Uiso 1 1 calc R U . . .
H21B_5 H -0.031769 0.331962 0.416689 0.136 Uiso 1 1 calc R U . . .
C22A_5 C -0.0620(7) 0.2867(5) 0.4370(3) 0.155 Uani 1 1 d D U . . .
H22A_5 H -0.111333 0.286780 0.431601 0.232 Uiso 1 1 calc R U . . .
H22B_5 H -0.048632 0.260264 0.437154 0.232 Uiso 1 1 calc R U . . .
H22C_5 H -0.055011 0.301049 0.455204 0.232 Uiso 1 1 calc R U . . .
C23A_5 C -0.0595(4) 0.1896(4) 0.3692(2) 0.109 Uani 1 1 d D U . . .
H23A_5 H -0.068815 0.161442 0.366503 0.131 Uiso 1 1 calc R U . . .
H23B_5 H -0.043085 0.197280 0.351797 0.131 Uiso 1 1 calc R U . . .
C24A_5 C -0.1252(5) 0.2087(4) 0.3769(3) 0.124 Uani 1 1 d D U . . .
H24A_5 H -0.116268 0.236864 0.379950 0.149 Uiso 1 1 calc R U . . .
H24B_5 H -0.160649 0.202399 0.362219 0.149 Uiso 1 1 calc R U . . .
C25A_5 C -0.1510(9) 0.1951(4) 0.4022(3) 0.139 Uani 1 1 d D U . . .
H25A_5 H -0.186493 0.212464 0.410424 0.167 Uiso 1 1 calc R U . . .
H25B_5 H -0.111757 0.195814 0.415403 0.167 Uiso 1 1 calc R U . . .
C26A_5 C -0.1831(10) 0.1544(5) 0.3964(4) 0.170 Uani 1 1 d D U . . .
H26A_5 H -0.199773 0.146113 0.413416 0.255 Uiso 1 1 calc R U . . .
H26B_5 H -0.222463 0.153802 0.383623 0.255 Uiso 1 1 calc R U . . .
H26C_5 H -0.147814 0.137171 0.388597 0.255 Uiso 1 1 calc R U . . .
C27A_5 C 0.0403(6) -0.0082(4) 0.3295(2) 0.106 Uani 1 1 d D U . . .
H27A_5 H 0.076005 -0.026868 0.323705 0.127 Uiso 1 1 calc R U . . .
H27B_5 H 0.033836 0.007661 0.314758 0.127 Uiso 1 1 calc R U . . .
C28A_5 C -0.0257(8) -0.0289(5) 0.3339(3) 0.151 Uani 1 1 d D U . . .
H28A_5 H -0.028681 -0.052698 0.320722 0.181 Uiso 1 1 calc R U . . .
H28B_5 H -0.064259 -0.013022 0.329316 0.181 Uiso 1 1 calc R U . . .
C29A_5 C -0.0385(10) -0.0396(7) 0.3610(3) 0.185 Uani 1 1 d D U . . .
H29A_5 H -0.035620 -0.015886 0.374164 0.223 Uiso 1 1 calc R U . . .
H29B_5 H -0.000040 -0.055588 0.365563 0.223 Uiso 1 1 calc R U . . .
C30A_5 C -0.1071(10) -0.0611(7) 0.3651(5) 0.220 Uani 1 1 d D U . . .
H30A_5 H -0.109429 -0.066555 0.383940 0.330 Uiso 1 1 calc R U . . .
H30B_5 H -0.145964 -0.045356 0.361398 0.330 Uiso 1 1 calc R U . . .
H30C_5 H -0.110248 -0.085209 0.352764 0.330 Uiso 1 1 calc R U . . .
C31A_5 C 0.2277(7) -0.0237(3) 0.3553(2) 0.096 Uani 1 1 d D U . . .
H31A_5 H 0.194721 -0.023835 0.370474 0.115 Uiso 1 1 calc R U . . .
H31B_5 H 0.271020 -0.009085 0.362225 0.115 Uiso 1 1 calc R U . . .
C32A_5 C 0.2441(7) -0.0636(3) 0.3448(3) 0.111 Uani 1 1 d D U . . .
H32A_5 H 0.260119 -0.076082 0.360268 0.134 Uiso 1 1 calc R U . . .
H32B_5 H 0.283810 -0.062530 0.332247 0.134 Uiso 1 1 calc R U . . .
C33A_5 C 0.1869(8) -0.0884(3) 0.3303(4) 0.132 Uani 1 1 d D U . . .
H33A_5 H 0.168365 -0.075017 0.315705 0.159 Uiso 1 1 calc R U . . .
H33B_5 H 0.148621 -0.091159 0.343292 0.159 Uiso 1 1 calc R U . . .
C34A_5 C 0.2056(11) -0.1282(4) 0.3179(4) 0.169 Uani 1 1 d D U . . .
H34A_5 H 0.164067 -0.141855 0.308970 0.253 Uiso 1 1 calc R U . . .
H34B_5 H 0.242246 -0.126112 0.304474 0.253 Uiso 1 1 calc R U . . .
H34C_5 H 0.222434 -0.142309 0.332156 0.253 Uiso 1 1 calc R U . . .
C35A_5 C 0.4811(4) 0.0891(2) 0.3162(2) 0.065 Uani 1 1 d D U . . .
H35A_5 H 0.451476 0.083342 0.299557 0.078 Uiso 1 1 calc R U . . .
H35B_5 H 0.470090 0.068984 0.327828 0.078 Uiso 1 1 calc R U . . .
C36A_5 C 0.5541(4) 0.0873(3) 0.3085(2) 0.077 Uani 1 1 d D U . . .
H36A_5 H 0.583937 0.094798 0.324906 0.092 Uiso 1 1 calc R U . . .
H36B_5 H 0.564340 0.106012 0.295708 0.092 Uiso 1 1 calc R U . . .
C37A_5 C 0.5720(6) 0.0485(3) 0.2956(3) 0.090 Uani 1 1 d D U . . .
H37A_5 H 0.539267 0.039752 0.280307 0.108 Uiso 1 1 calc R U . . .
H37B_5 H 0.566967 0.030172 0.309052 0.108 Uiso 1 1 calc R U . . .
C38A_5 C 0.6459(6) 0.0490(5) 0.2854(4) 0.141 Uani 1 1 d D U . . .
H38A_5 H 0.656602 0.023218 0.277061 0.212 Uiso 1 1 calc R U . . .
H38B_5 H 0.650693 0.066854 0.271969 0.212 Uiso 1 1 calc R U . . .
H38C_5 H 0.678356 0.057286 0.300675 0.212 Uiso 1 1 calc R U . . .
C39A_5 C 0.4904(4) 0.19966(19) 0.31904(15) 0.052 Uani 1 1 d D U . . .
H39A_5 H 0.465354 0.191755 0.301526 0.062 Uiso 1 1 calc R U . . .
H39B_5 H 0.524222 0.180006 0.321556 0.062 Uiso 1 1 calc R U . . .
C40A_5 C 0.5280(4) 0.2367(2) 0.31832(17) 0.057 Uani 1 1 d D U . . .
H40A_5 H 0.546628 0.246251 0.336762 0.069 Uiso 1 1 calc R U . . .
H40B_5 H 0.494496 0.255316 0.313419 0.069 Uiso 1 1 calc R U . . .
C41A_5 C 0.5866(5) 0.2356(3) 0.29900(19) 0.066 Uani 1 1 d D U . . .
H41A_5 H 0.568434 0.224838 0.280738 0.079 Uiso 1 1 calc R U . . .
H41B_5 H 0.621322 0.218070 0.304483 0.079 Uiso 1 1 calc R U . . .
C42A_5 C 0.6233(6) 0.2741(3) 0.2971(2) 0.090 Uani 1 1 d D U . . .
H42A_5 H 0.661146 0.270870 0.284010 0.136 Uiso 1 1 calc R U . . .
H42B_5 H 0.589836 0.291582 0.291205 0.136 Uiso 1 1 calc R U . . .
H42C_5 H 0.642820 0.284802 0.314994 0.136 Uiso 1 1 calc R U . . .
C1B_5 C 0.2928(4) 0.0984(2) 0.26281(16) 0.044 Uani 1 1 d D U . . .
C2B_5 C 0.2521(4) 0.1302(2) 0.27055(15) 0.041 Uani 1 1 d D U . . .
C3B_5 C 0.2810(4) 0.1676(2) 0.27084(14) 0.039 Uani 1 1 d D U . . .
C4B_5 C 0.3524(4) 0.1737(2) 0.26185(14) 0.040 Uani 1 1 d D U . . .
C5B_5 C 0.3907(4) 0.1410(2) 0.25522(16) 0.044 Uani 1 1 d D U . . .
C6B_5 C 0.3609(4) 0.1038(2) 0.25569(16) 0.046 Uani 1 1 d D U . . .
C7B_5 C 0.1826(4) 0.1197(2) 0.27570(16) 0.044 Uani 1 1 d D U . . .
C8B_5 C 0.1359(4) 0.1492(2) 0.28214(15) 0.042 Uani 1 1 d D U . . .
C9B_5 C 0.1647(4) 0.1874(2) 0.28428(14) 0.037 Uani 1 1 d D U . . .
C10B_5 C 0.2353(4) 0.1961(2) 0.27935(14) 0.039 Uani 1 1 d D U . . .
C11B_5 C 0.3830(4) 0.2078(2) 0.25597(15) 0.043 Uani 1 1 d D U . . .
C12B_5 C 0.4504(4) 0.2088(2) 0.24506(16) 0.048 Uani 1 1 d D U . . .
C13B_5 C 0.4891(4) 0.1755(2) 0.23982(16) 0.047 Uani 1 1 d D U . . .
C14B_5 C 0.4572(4) 0.1406(2) 0.24413(16) 0.047 Uani 1 1 d D U . . .
C15B_5 C 0.4014(4) 0.0733(2) 0.24552(18) 0.053 Uani 1 1 d D U . . .
C16B_5 C 0.3699(5) 0.0368(2) 0.24411(19) 0.057 Uani 1 1 d D U . . .
C17B_5 C 0.2989(5) 0.0307(2) 0.2512(2) 0.059 Uani 1 1 d D U . . .
C18B_5 C 0.2595(4) 0.0627(2) 0.26063(18) 0.053 Uani 1 1 d D U . . .
C19B_5 C 0.4848(6) 0.2484(3) 0.21295(15) 0.077 Uani 1 1 d D U . . .
H19C_5 H 0.439027 0.241192 0.203793 0.092 Uiso 1 1 calc R U . . .
H19D_5 H 0.519830 0.231352 0.204075 0.092 Uiso 1 1 calc R U . . .
C20B_5 C 0.5048(7) 0.2883(3) 0.2101(3) 0.120 Uani 1 1 d D U . . .
H20C_5 H 0.472491 0.305587 0.220461 0.144 Uiso 1 1 calc R U . . .
H20D_5 H 0.501370 0.292064 0.190715 0.144 Uiso 1 1 calc R U . . .
C21B_5 C 0.5776(8) 0.2977(5) 0.2203(4) 0.167 Uani 1 1 d D U . . .
H21C_5 H 0.608162 0.276088 0.215223 0.200 Uiso 1 1 calc R U . . .
H21D_5 H 0.579262 0.304868 0.240220 0.200 Uiso 1 1 calc R U . . .
C22B_5 C 0.5977(7) 0.3316(5) 0.2056(3) 0.260 Uani 1 1 d D U . . .
H22D_5 H 0.645678 0.340773 0.210714 0.390 Uiso 1 1 calc R U . . .
H22E_5 H 0.594451 0.323696 0.185980 0.390 Uiso 1 1 calc R U . . .
H22F_5 H 0.565821 0.352207 0.210743 0.390 Uiso 1 1 calc R U . . .
C23B_5 C 0.6078(3) 0.1567(3) 0.2341(2) 0.083 Uani 1 1 d D U . . .
H23C_5 H 0.598880 0.131052 0.223453 0.099 Uiso 1 1 calc R U . . .
H23D_5 H 0.608327 0.153466 0.253573 0.099 Uiso 1 1 calc R U . . .
C24B_5 C 0.6759(4) 0.1726(4) 0.2269(2) 0.102 Uani 1 1 d D U . . .
H24C_5 H 0.712768 0.157128 0.233396 0.122 Uiso 1 1 calc R U . . .
H24D_5 H 0.682728 0.198986 0.236590 0.122 Uiso 1 1 calc R U . . .
C25B_5 C 0.6851(6) 0.1739(5) 0.1976(2) 0.116 Uani 1 1 d D U . . .
H25C_5 H 0.647031 0.188270 0.190711 0.140 Uiso 1 1 calc R U . . .
H25D_5 H 0.681484 0.147460 0.187851 0.140 Uiso 1 1 calc R U . . .
C26B_5 C 0.7549(6) 0.1927(6) 0.1914(3) 0.144 Uani 1 1 d D U . . .
H26D_5 H 0.758673 0.192948 0.171809 0.217 Uiso 1 1 calc R U . . .
H26E_5 H 0.758327 0.219115 0.200702 0.217 Uiso 1 1 calc R U . . .
H26F_5 H 0.792776 0.178309 0.197842 0.217 Uiso 1 1 calc R U . . .
C27B_5 C 0.4064(7) -0.0055(2) 0.20678(16) 0.077 Uani 1 1 d D U . . .
H27C_5 H 0.435647 0.013299 0.198193 0.092 Uiso 1 1 calc R U . . .
H27D_5 H 0.357968 -0.005313 0.199687 0.092 Uiso 1 1 calc R U . . .
C28B_5 C 0.4334(6) -0.0443(2) 0.2000(2) 0.084 Uani 1 1 d D U . . .
H28C_5 H 0.481150 -0.044102 0.207765 0.101 Uiso 1 1 calc R U . . .
H28D_5 H 0.437022 -0.049817 0.179987 0.101 Uiso 1 1 calc R U . . .
C29B_5 C 0.3904(6) -0.0759(3) 0.2097(2) 0.087 Uani 1 1 d D U . . .
H29C_5 H 0.384387 -0.069907 0.229560 0.105 Uiso 1 1 calc R U . . .
H29D_5 H 0.415761 -0.099885 0.206332 0.105 Uiso 1 1 calc R U . . .
C30B_5 C 0.3194(6) -0.0823(4) 0.1961(3) 0.099 Uani 1 1 d D U . . .
H30D_5 H 0.293511 -0.103346 0.203230 0.149 Uiso 1 1 calc R U . . .
H30E_5 H 0.293557 -0.058867 0.199691 0.149 Uiso 1 1 calc R U . . .
H30F_5 H 0.324945 -0.088858 0.176453 0.149 Uiso 1 1 calc R U . . .
C31B_5 C 0.2352(9) -0.0197(4) 0.2664(3) 0.137 Uani 1 1 d D U . . .
H31C_5 H 0.196727 -0.002658 0.271792 0.165 Uiso 1 1 calc R U . . .
H31D_5 H 0.266321 -0.019509 0.282432 0.165 Uiso 1 1 calc R U . . .
C32B_5 C 0.2055(8) -0.0589(3) 0.2585(4) 0.158 Uani 1 1 d D U . . .
H32C_5 H 0.222985 -0.076119 0.271024 0.190 Uiso 1 1 calc R U . . .
H32D_5 H 0.219700 -0.068648 0.239887 0.190 Uiso 1 1 calc R U . . .
C33B_5 C 0.1279(8) -0.0584(5) 0.2598(5) 0.204 Uani 1 1 d D U . . .
H33C_5 H 0.108900 -0.048577 0.243606 0.245 Uiso 1 1 calc R U . . .
H33D_5 H 0.113851 -0.041459 0.276191 0.245 Uiso 1 1 calc R U . . .
C34B_5 C 0.1002(10) -0.0987(5) 0.2608(5) 0.269 Uani 1 1 d D U . . .
H34D_5 H 0.049080 -0.099290 0.261675 0.404 Uiso 1 1 calc R U . . .
H34E_5 H 0.114271 -0.115189 0.244502 0.404 Uiso 1 1 calc R U . . .
H34F_5 H 0.119202 -0.108100 0.276957 0.404 Uiso 1 1 calc R U . . .
C35B_5 C 0.0342(3) 0.1096(2) 0.28984(18) 0.053 Uani 1 1 d D U . . .
H35C_5 H 0.062188 0.098466 0.303412 0.063 Uiso 1 1 calc R U . . .
H35D_5 H 0.035269 0.092050 0.272564 0.063 Uiso 1 1 calc R U . . .
C36B_5 C -0.0377(4) 0.1110(2) 0.29891(19) 0.056 Uani 1 1 d D U . . .
H36C_5 H -0.066655 0.120831 0.285014 0.068 Uiso 1 1 calc R U . . .
H36D_5 H -0.039574 0.129090 0.315895 0.068 Uiso 1 1 calc R U . . .
C37B_5 C -0.0673(4) 0.0727(2) 0.3038(2) 0.067 Uani 1 1 d D U . . .
H37C_5 H -0.036259 0.062415 0.316809 0.080 Uiso 1 1 calc R U . . .
H37D_5 H -0.067137 0.055185 0.286505 0.080 Uiso 1 1 calc R U . . .
C38B_5 C -0.1405(5) 0.0726(4) 0.3147(3) 0.094 Uani 1 1 d D U . . .
H38D_5 H -0.155711 0.046415 0.317267 0.141 Uiso 1 1 calc R U . . .
H38E_5 H -0.141143 0.089268 0.332086 0.141 Uiso 1 1 calc R U . . .
H38F_5 H -0.172085 0.082022 0.301718 0.141 Uiso 1 1 calc R U . . .
C39B_5 C 0.0724(4) 0.2227(2) 0.30919(16) 0.058 Uani 1 1 d D U . . .
H39C_5 H 0.086140 0.209492 0.324653 0.069 Uiso 1 1 calc R U . . .
H39D_5 H 0.027063 0.210993 0.301757 0.069 Uiso 1 1 calc R U . . .
C40B_5 C 0.0655(5) 0.2640(2) 0.31848(19) 0.069 Uani 1 1 d D U . . .
H40C_5 H 0.065330 0.277508 0.302263 0.083 Uiso 1 1 calc R U . . .
H40D_5 H 0.107705 0.273516 0.329409 0.083 Uiso 1 1 calc R U . . .
C41B_5 C 0.0034(5) 0.2751(3) 0.3347(2) 0.083 Uani 1 1 d D U . . .
H41C_5 H 0.003671 0.262484 0.351368 0.099 Uiso 1 1 calc R U . . .
H41D_5 H -0.039322 0.265692 0.324091 0.099 Uiso 1 1 calc R U . . .
C42B_5 C 0.0008(7) 0.3180(3) 0.3428(3) 0.111 Uani 1 1 d D U . . .
H42D_5 H -0.041132 0.323645 0.353410 0.166 Uiso 1 1 calc R U . . .
H42E_5 H 0.042454 0.327501 0.353673 0.166 Uiso 1 1 calc R U . . .
H42F_5 H -0.000565 0.330711 0.326379 0.166 Uiso 1 1 calc R U . . .
O1A_5 O 0.2304(3) 0.24168(15) 0.37835(9) 0.040 Uani 1 1 d D U . . .
O2A_5 O 0.0945(3) 0.25661(17) 0.39105(12) 0.059 Uani 1 1 d D U . . .
O3A_5 O -0.0057(3) 0.1995(2) 0.38972(15) 0.074 Uani 1 1 d D U . . .
O4A_5 O 0.0650(4) 0.0159(2) 0.35335(15) 0.078 Uani 1 1 d D U . . .
O5A_5 O 0.1976(4) -0.00577(18) 0.33436(14) 0.073 Uani 1 1 d D U . . .
O6A_5 O 0.4636(3) 0.12501(15) 0.33016(12) 0.056 Uani 1 1 d D U . . .
O7A_5 O 0.4411(3) 0.20194(15) 0.34075(10) 0.041 Uani 1 1 d D U . . .
O1B_5 O 0.3455(3) 0.24125(15) 0.25852(9) 0.039 Uani 1 1 d D U . . .
O2B_5 O 0.4802(3) 0.24343(18) 0.24089(11) 0.056 Uani 1 1 d D U . . .
O3B_5 O 0.5534(3) 0.1806(2) 0.22895(13) 0.065 Uani 1 1 d D U . . .
O4B_5 O 0.4075(4) 0.00491(18) 0.23546(13) 0.067 Uani 1 1 d D U . . .
O5B_5 O 0.2727(4) -0.00521(19) 0.24605(16) 0.086 Uani 1 1 d D U . . .
O6B_5 O 0.0661(3) 0.14512(16) 0.28585(12) 0.051 Uani 1 1 d D U . . .
O7B_5 O 0.1241(3) 0.21860(16) 0.28880(10) 0.044 Uani 1 1 d D U . . .
S1A_5 S 0.32622(13) 0.05921(7) 0.32943(5) 0.055 Uani 1 1 d . U . . .
S2A_5 S 0.02890(12) 0.10720(7) 0.36949(5) 0.055 Uani 1 1 d . U . . .
S1B_5 S 0.17106(12) 0.06876(7) 0.26946(5) 0.053 Uani 1 1 d . U . . .
S2B_5 S 0.48291(12) 0.09177(7) 0.23574(5) 0.054 Uani 1 1 d . U . . .
Te1A_5 Te 0.30836(3) 0.24851(2) 0.35054(2) 0.035 Uani 1 1 d D U . . .
Te1B_5 Te 0.27371(3) 0.25278(2) 0.28937(2) 0.037 Uani 1 1 d D U . . .
O1AB_5 O 0.2302(3) 0.25228(15) 0.32727(9) 0.039 Uani 1 1 d D U . . .
O2AB_5 O 0.3528(3) 0.24779(15) 0.31240(10) 0.039 Uani 1 1 d . U . . .
C1A_6 C 0.3868(6) 0.0921(3) 0.4751(3) 0.060 Uani 0.7069 1 d D U P B 1
C2A_6 C 0.4068(6) 0.1320(3) 0.4787(3) 0.055 Uani 0.7069 1 d D U P B 1
C3A_6 C 0.3613(5) 0.1604(3) 0.4882(3) 0.050 Uani 0.7069 1 d D U P B 1
C4A_6 C 0.2908(6) 0.1479(3) 0.4959(2) 0.051 Uani 0.7069 1 d D U P B 1
C5A_6 C 0.2722(6) 0.1085(3) 0.4905(2) 0.055 Uani 0.7069 1 d D U P B 1
C6A_6 C 0.3198(6) 0.0809(3) 0.4801(3) 0.061 Uani 0.7069 1 d D U P B 1
C7A_6 C 0.4786(6) 0.1384(3) 0.4750(3) 0.060 Uani 0.7069 1 d D U P B 1
C8A_6 C 0.5069(6) 0.1758(3) 0.4807(3) 0.061 Uani 0.7069 1 d D U P B 1
C9A_6 C 0.4605(5) 0.2057(3) 0.4871(3) 0.055 Uani 0.7069 1 d D U P B 1
C10A_6 C 0.3898(5) 0.1984(3) 0.4905(2) 0.049 Uani 0.7069 1 d D U P B 1
C11A_6 C 0.2462(6) 0.1709(3) 0.5121(2) 0.048 Uani 0.7069 1 d D U P B 1
C12A_6 C 0.1842(6) 0.1536(3) 0.5211(2) 0.052 Uani 0.7069 1 d D U P B 1
C13A_6 C 0.1660(7) 0.1144(3) 0.5144(3) 0.057 Uani 0.7069 1 d D U P B 1
C14A_6 C 0.2110(6) 0.0905(3) 0.4990(3) 0.058 Uani 0.7069 1 d D U P B 1
C15A_6 C 0.2998(7) 0.0423(3) 0.4799(3) 0.069 Uani 0.7069 1 d D U P B 1
C16A_6 C 0.3496(7) 0.0160(3) 0.4732(3) 0.078 Uani 0.7069 1 d D U P B 1
C17A_6 C 0.4198(7) 0.0270(3) 0.4685(5) 0.078 Uani 0.7069 1 d D U P B 1
C18A_6 C 0.4390(7) 0.0665(3) 0.4696(3) 0.070 Uani 0.7069 1 d D U P B 1
C19A_6 C 0.1389(6) 0.1673(4) 0.56515(18) 0.064 Uani 0.7069 1 d D U P B 1
H19A_6 H 0.120113 0.140551 0.564655 0.077 Uiso 0.7069 1 calc R U P B 1
H19B_6 H 0.105644 0.184242 0.575318 0.077 Uiso 0.7069 1 calc R U P B 1
C20A_6 C 0.2067(7) 0.1715(4) 0.5799(2) 0.072 Uani 0.7069 1 d D U P B 1
H20A_6 H 0.224504 0.198510 0.580905 0.087 Uiso 0.7069 1 calc R U P B 1
H20B_6 H 0.240359 0.155399 0.569270 0.087 Uiso 0.7069 1 calc R U P B 1
C21A_6 C 0.2053(8) 0.1611(4) 0.6079(2) 0.082 Uani 0.7069 1 d D U P B 1
H21A_6 H 0.190081 0.133676 0.607052 0.098 Uiso 0.7069 1 calc R U P B 1
H21B_6 H 0.170503 0.176354 0.618547 0.098 Uiso 0.7069 1 calc R U P B 1
C22A_6 C 0.2752(9) 0.1676(5) 0.6224(3) 0.091 Uani 0.7069 1 d D U P B 1
H22A_6 H 0.271113 0.160245 0.640691 0.136 Uiso 0.7069 1 calc R U P B 1
H22B_6 H 0.309782 0.152092 0.612251 0.136 Uiso 0.7069 1 calc R U P B 1
H22C_6 H 0.290192 0.194796 0.623753 0.136 Uiso 0.7069 1 calc R U P B 1
C23A_6 C 0.0596(4) 0.0710(3) 0.5102(3) 0.082 Uani 0.7069 1 d D U P B 1
H23A_6 H 0.071449 0.046639 0.516543 0.098 Uiso 0.7069 1 calc R U P B 1
H23B_6 H 0.069763 0.069042 0.490572 0.098 Uiso 0.7069 1 calc R U P B 1
C24A_6 C -0.0154(5) 0.0768(5) 0.5142(4) 0.091 Uani 0.7069 1 d D U P B 1
H24A_6 H -0.025010 0.103130 0.510797 0.110 Uiso 0.7069 1 calc R U P B 1
H24B_6 H -0.026235 0.074939 0.533438 0.110 Uiso 0.7069 1 calc R U P B 1
C25A_6 C -0.0632(7) 0.0494(5) 0.4968(4) 0.102 Uani 0.7069 1 d D U P B 1
H25A_6 H -0.050931 0.022963 0.498803 0.122 Uiso 0.7069 1 calc R U P B 1
H25B_6 H -0.056081 0.053075 0.477556 0.122 Uiso 0.7069 1 calc R U P B 1
C26A_6 C -0.1395(7) 0.0539(6) 0.5034(5) 0.112 Uani 0.7069 1 d D U P B 1
H26A_6 H -0.168249 0.035131 0.491259 0.169 Uiso 0.7069 1 calc R U P B 1
H26B_6 H -0.147229 0.049731 0.522275 0.169 Uiso 0.7069 1 calc R U P B 1
H26C_6 H -0.152384 0.079866 0.501013 0.169 Uiso 0.7069 1 calc R U P B 1
C27A_6 C 0.3128(11) -0.0446(3) 0.4494(3) 0.101 Uani 0.7069 1 d D U P B 1
H27A_6 H 0.351644 -0.042557 0.436561 0.121 Uiso 0.7069 1 calc R U P B 1
H27B_6 H 0.271276 -0.033799 0.441751 0.121 Uiso 0.7069 1 calc R U P B 1
C28A_6 C 0.2970(9) -0.0852(3) 0.4519(4) 0.104 Uani 0.7069 1 d D U P B 1
H28A_6 H 0.288279 -0.099470 0.433529 0.124 Uiso 0.7069 1 calc R U P B 1
H28B_6 H 0.253547 -0.087347 0.462306 0.124 Uiso 0.7069 1 calc R U P B 1
C29A_6 C 0.3533(10) -0.1038(4) 0.4654(5) 0.110 Uani 0.7069 1 d D U P B 1
H29A_6 H 0.360206 -0.090740 0.484234 0.132 Uiso 0.7069 1 calc R U P B 1
H29B_6 H 0.397528 -0.100641 0.455659 0.132 Uiso 0.7069 1 calc R U P B 1
C30A_6 C 0.3366(12) -0.1462(4) 0.4662(5) 0.123 Uani 0.7069 1 d D U P B 1
H30A_6 H 0.375025 -0.157119 0.475264 0.185 Uiso 0.7069 1 calc R U P B 1
H30B_6 H 0.293348 -0.149467 0.476181 0.185 Uiso 0.7069 1 calc R U P B 1
H30C_6 H 0.330671 -0.159369 0.447604 0.185 Uiso 0.7069 1 calc R U P B 1
C31A_6 C 0.5313(6) 0.0016(2) 0.4587(4) 0.092 Uani 0.7069 1 d D U P B 1
H31A_6 H 0.554252 0.017101 0.474728 0.110 Uiso 0.7069 1 calc R U P B 1
H31B_6 H 0.537554 0.016082 0.443072 0.110 Uiso 0.7069 1 calc R U P B 1
C32A_6 C 0.5665(7) -0.0346(4) 0.4530(4) 0.095 Uani 0.7069 1 d D U P B 1
H32A_6 H 0.540429 -0.051548 0.438425 0.114 Uiso 0.7069 1 calc R U P B 1
H32B_6 H 0.566100 -0.047613 0.469457 0.114 Uiso 0.7069 1 calc R U P B 1
C33A_6 C 0.6398(7) -0.0286(4) 0.4445(4) 0.101 Uani 0.7069 1 d D U P B 1
H33A_6 H 0.665957 -0.012187 0.459298 0.121 Uiso 0.7069 1 calc R U P B 1
H33B_6 H 0.640048 -0.014775 0.428404 0.121 Uiso 0.7069 1 calc R U P B 1
C34A_6 C 0.6769(11) -0.0654(5) 0.4376(4) 0.116 Uani 0.7069 1 d D U P B 1
H34A_6 H 0.724849 -0.059578 0.432201 0.175 Uiso 0.7069 1 calc R U P B 1
H34B_6 H 0.677956 -0.079037 0.453592 0.175 Uiso 0.7069 1 calc R U P B 1
H34C_6 H 0.652026 -0.081626 0.422672 0.175 Uiso 0.7069 1 calc R U P B 1
C35A_6 C 0.6163(6) 0.1760(6) 0.4575(2) 0.089 Uani 0.7069 1 d D U P B 1
H35A_6 H 0.594340 0.186970 0.442348 0.107 Uiso 0.7069 1 calc R U P B 1
H35B_6 H 0.613396 0.147746 0.452864 0.107 Uiso 0.7069 1 calc R U P B 1
C36A_6 C 0.6909(6) 0.1893(6) 0.4598(3) 0.107 Uani 0.7069 1 d D U P B 1
H36A_6 H 0.702504 0.197968 0.442128 0.128 Uiso 0.7069 1 calc R U P B 1
H36B_6 H 0.717337 0.166015 0.460729 0.128 Uiso 0.7069 1 calc R U P B 1
C37A_6 C 0.7228(10) 0.2190(6) 0.4808(3) 0.123 Uani 0.7069 1 d D U P B 1
H37A_6 H 0.750884 0.205943 0.493299 0.147 Uiso 0.7069 1 calc R U P B 1
H37B_6 H 0.684478 0.231131 0.491519 0.147 Uiso 0.7069 1 calc R U P B 1
C38A_6 C 0.7688(13) 0.2505(7) 0.4713(5) 0.158 Uani 0.7069 1 d D U P B 1
H38A_6 H 0.786437 0.268164 0.487091 0.237 Uiso 0.7069 1 calc R U P B 1
H38B_6 H 0.808198 0.239260 0.461268 0.237 Uiso 0.7069 1 calc R U P B 1
H38C_6 H 0.741517 0.264552 0.459481 0.237 Uiso 0.7069 1 calc R U P B 1
C39A_6 C 0.5250(8) 0.2621(3) 0.4764(3) 0.063 Uani 0.7069 1 d D U P B 1
H39A_6 H 0.509995 0.251883 0.457604 0.075 Uiso 0.7069 1 calc R U P B 1
H39B_6 H 0.574535 0.256098 0.478679 0.075 Uiso 0.7069 1 calc R U P B 1
C40A_6 C 0.5190(9) 0.3040(3) 0.4806(4) 0.067 Uani 0.7069 1 d D U P B 1
H40A_6 H 0.525533 0.313236 0.500218 0.081 Uiso 0.7069 1 calc R U P B 1
H40B_6 H 0.471080 0.309778 0.475383 0.081 Uiso 0.7069 1 calc R U P B 1
C41A_6 C 0.5697(8) 0.3258(4) 0.4652(3) 0.075 Uani 0.7069 1 d D U P B 1
H41A_6 H 0.568439 0.314090 0.445974 0.090 Uiso 0.7069 1 calc R U P B 1
H41B_6 H 0.617355 0.323494 0.472484 0.090 Uiso 0.7069 1 calc R U P B 1
C42A_6 C 0.5554(10) 0.3679(4) 0.4665(4) 0.091 Uani 0.7069 1 d D U P B 1
H42A_6 H 0.590532 0.380442 0.456028 0.137 Uiso 0.7069 1 calc R U P B 1
H42B_6 H 0.508790 0.370524 0.458945 0.137 Uiso 0.7069 1 calc R U P B 1
H42C_6 H 0.557760 0.379937 0.485485 0.137 Uiso 0.7069 1 calc R U P B 1
C1B_6 C 0.4374(6) 0.1277(3) 0.4027(5) 0.063 Uani 0.7069 1 d D U P B 1
C2B_6 C 0.3735(7) 0.1433(2) 0.4105(8) 0.054 Uani 0.7069 1 d D U P B 1
C3B_6 C 0.3681(5) 0.1833(2) 0.4159(3) 0.045 Uani 0.7069 1 d D U P B 1
C4B_6 C 0.4265(6) 0.2085(3) 0.4094(5) 0.045 Uani 0.7069 1 d D U P B 1
C5B_6 C 0.4890(6) 0.1912(3) 0.4018(5) 0.054 Uani 0.7069 1 d D U P B 1
C6B_6 C 0.4947(5) 0.1508(3) 0.3986(3) 0.062 Uani 0.7069 1 d D U P B 1
C7B_6 C 0.3187(5) 0.1156(3) 0.4122(2) 0.059 Uani 0.7069 1 d D U P B 1
C8B_6 C 0.2538(6) 0.1284(3) 0.4203(6) 0.055 Uani 0.7069 1 d D U P B 1
C9B_6 C 0.2472(6) 0.1686(3) 0.4271(4) 0.049 Uani 0.7069 1 d D U P B 1
C10B_6 C 0.3021(5) 0.1951(2) 0.4242(2) 0.042 Uani 0.7069 1 d D U P B 1
C11B_6 C 0.4259(6) 0.2476(3) 0.4086(4) 0.042 Uani 0.7069 1 d D U P B 1
C12B_6 C 0.4869(5) 0.2679(3) 0.4019(4) 0.046 Uani 0.7069 1 d D U P B 1
C13B_6 C 0.5499(5) 0.2498(3) 0.3948(4) 0.054 Uani 0.7069 1 d D U P B 1
C14B_6 C 0.5494(6) 0.2103(3) 0.3946(4) 0.057 Uani 0.7069 1 d D U P B 1
C15B_6 C 0.5569(7) 0.1369(3) 0.3885(5) 0.074 Uani 0.7069 1 d D U P B 1
C16B_6 C 0.5601(7) 0.0971(3) 0.3833(4) 0.092 Uani 0.7069 1 d D U P B 1
C17B_6 C 0.5019(7) 0.0737(4) 0.3881(4) 0.092 Uani 0.7069 1 d D U P B 1
C18B_6 C 0.4373(7) 0.0881(3) 0.3979(6) 0.075 Uani 0.7069 1 d D U P B 1
C19B_6 C 0.4703(9) 0.3214(3) 0.3782(2) 0.054 Uani 0.7069 1 d D U P B 1
H19C_6 H 0.420943 0.314256 0.372919 0.065 Uiso 0.7069 1 calc R U P B 1
H19D_6 H 0.500410 0.309837 0.363566 0.065 Uiso 0.7069 1 calc R U P B 1
C20B_6 C 0.4815(6) 0.3636(3) 0.3819(3) 0.059 Uani 0.7069 1 d D U P B 1
H20C_6 H 0.454154 0.374381 0.397649 0.071 Uiso 0.7069 1 calc R U P B 1
H20D_6 H 0.462918 0.373404 0.365649 0.071 Uiso 0.7069 1 calc R U P B 1
C21B_6 C 0.5556(6) 0.3779(5) 0.3863(3) 0.065 Uani 0.7069 1 d D U P B 1
H21C_6 H 0.576431 0.365528 0.401028 0.079 Uiso 0.7069 1 calc R U P B 1
H21D_6 H 0.556997 0.405850 0.392275 0.079 Uiso 0.7069 1 calc R U P B 1
C22B_6 C 0.5992(8) 0.3701(6) 0.3612(3) 0.084 Uani 0.7069 1 d D U P B 1
H22D_6 H 0.647260 0.380060 0.365235 0.127 Uiso 0.7069 1 calc R U P B 1
H22E_6 H 0.598957 0.342382 0.355380 0.127 Uiso 0.7069 1 calc R U P B 1
H22F_6 H 0.579513 0.382723 0.346623 0.127 Uiso 0.7069 1 calc R U P B 1
C23B_6 C 0.6700(6) 0.2666(3) 0.4002(3) 0.080 Uani 0.7069 1 d D U P B 1
H23C_6 H 0.681724 0.239414 0.396011 0.096 Uiso 0.7069 1 calc R U P B 1
H23D_6 H 0.665308 0.272563 0.420099 0.096 Uiso 0.7069 1 calc R U P B 1
C24B_6 C 0.7266(6) 0.2912(5) 0.3911(3) 0.087 Uani 0.7069 1 d D U P B 1
H24C_6 H 0.769380 0.289257 0.402028 0.104 Uiso 0.7069 1 calc R U P B 1
H24D_6 H 0.713236 0.318212 0.393911 0.104 Uiso 0.7069 1 calc R U P B 1
C25B_6 C 0.7414(7) 0.2799(5) 0.3621(2) 0.095 Uani 0.7069 1 d D U P B 1
H25C_6 H 0.698873 0.282968 0.351208 0.113 Uiso 0.7069 1 calc R U P B 1
H25D_6 H 0.751886 0.252477 0.359222 0.113 Uiso 0.7069 1 calc R U P B 1
C26B_6 C 0.8017(9) 0.3029(6) 0.3516(4) 0.116 Uani 0.7069 1 d D U P B 1
H26D_6 H 0.808380 0.293911 0.332330 0.175 Uiso 0.7069 1 calc R U P B 1
H26E_6 H 0.791255 0.330094 0.353852 0.175 Uiso 0.7069 1 calc R U P B 1
H26F_6 H 0.844337 0.299564 0.361876 0.175 Uiso 0.7069 1 calc R U P B 1
C27B_6 C 0.6655(9) 0.0672(8) 0.3935(3) 0.129 Uani 0.7069 1 d D U P B 1
H27C_6 H 0.641876 0.044285 0.399620 0.155 Uiso 0.7069 1 calc R U P B 1
H27D_6 H 0.671989 0.087047 0.409493 0.155 Uiso 0.7069 1 calc R U P B 1
C28B_6 C 0.7343(8) 0.0569(8) 0.3828(4) 0.140 Uani 0.7069 1 d D U P B 1
H28C_6 H 0.751371 0.076621 0.371659 0.168 Uiso 0.7069 1 calc R U P B 1
H28D_6 H 0.729106 0.032175 0.370818 0.168 Uiso 0.7069 1 calc R U P B 1
C29B_6 C 0.7875(10) 0.0537(9) 0.4043(4) 0.156 Uani 0.7069 1 d D U P B 1
H29C_6 H 0.766828 0.038376 0.417790 0.187 Uiso 0.7069 1 calc R U P B 1
H29D_6 H 0.800684 0.079593 0.413753 0.187 Uiso 0.7069 1 calc R U P B 1
C30B_6 C 0.8525(11) 0.0351(10) 0.3929(6) 0.190 Uani 0.7069 1 d D U P B 1
H30D_6 H 0.885974 0.033541 0.407723 0.284 Uiso 0.7069 1 calc R U P B 1
H30E_6 H 0.839940 0.009196 0.383835 0.284 Uiso 0.7069 1 calc R U P B 1
H30F_6 H 0.873794 0.050411 0.379797 0.284 Uiso 0.7069 1 calc R U P B 1
C31B_6 C 0.4744(11) 0.0044(4) 0.3729(4) 0.128 Uani 0.7069 1 d D U P B 1
H31C_6 H 0.476686 0.011753 0.354372 0.153 Uiso 0.7069 1 calc R U P B 1
H31D_6 H 0.424565 0.002329 0.377899 0.153 Uiso 0.7069 1 calc R U P B 1
C32B_6 C 0.5054(11) -0.0330(4) 0.3731(5) 0.130 Uani 0.7069 1 d D U P B 1
H32C_6 H 0.548646 -0.029826 0.384383 0.156 Uiso 0.7069 1 calc R U P B 1
H32D_6 H 0.517880 -0.043610 0.354365 0.156 Uiso 0.7069 1 calc R U P B 1
C33B_6 C 0.4549(12) -0.0598(5) 0.3841(5) 0.144 Uani 0.7069 1 d D U P B 1
H33C_6 H 0.410205 -0.060953 0.373770 0.173 Uiso 0.7069 1 calc R U P B 1
H33D_6 H 0.445567 -0.050069 0.403276 0.173 Uiso 0.7069 1 calc R U P B 1
C34B_6 C 0.4818(15) -0.0997(5) 0.3825(6) 0.163 Uani 0.7069 1 d D U P B 1
H34D_6 H 0.447077 -0.116571 0.389935 0.244 Uiso 0.7069 1 calc R U P B 1
H34E_6 H 0.490238 -0.109589 0.363474 0.244 Uiso 0.7069 1 calc R U P B 1
H34F_6 H 0.525580 -0.098711 0.392964 0.244 Uiso 0.7069 1 calc R U P B 1
C35B_6 C 0.1867(5) 0.0668(2) 0.4184(3) 0.061 Uani 0.7069 1 d D U P B 1
H35C_6 H 0.220663 0.057576 0.430898 0.073 Uiso 0.7069 1 calc R U P B 1
H35D_6 H 0.198724 0.056572 0.399621 0.073 Uiso 0.7069 1 calc R U P B 1
C36B_6 C 0.1156(5) 0.0524(3) 0.4243(3) 0.060 Uani 0.7069 1 d D U P B 1
H36C_6 H 0.082358 0.061699 0.411595 0.073 Uiso 0.7069 1 calc R U P B 1
H36D_6 H 0.103584 0.063814 0.442902 0.073 Uiso 0.7069 1 calc R U P B 1
C37B_6 C 0.1048(7) 0.0101(3) 0.4224(3) 0.064 Uani 0.7069 1 d D U P B 1
H37C_6 H 0.138325 0.000513 0.434931 0.077 Uiso 0.7069 1 calc R U P B 1
H37D_6 H 0.115468 -0.001509 0.403742 0.077 Uiso 0.7069 1 calc R U P B 1
C38B_6 C 0.0317(7) -0.0032(5) 0.4292(4) 0.087 Uani 0.7069 1 d D U P B 1
H38D_6 H 0.028409 -0.031287 0.427499 0.131 Uiso 0.7069 1 calc R U P B 1
H38E_6 H 0.021036 0.007499 0.447809 0.131 Uiso 0.7069 1 calc R U P B 1
H38F_6 H -0.001849 0.005474 0.416583 0.131 Uiso 0.7069 1 calc R U P B 1
C39B_6 C 0.1435(7) 0.1709(5) 0.4546(4) 0.063 Uani 0.7069 1 d D U P B 1
H39C_6 H 0.142223 0.192356 0.469642 0.076 Uiso 0.7069 1 calc R U P B 1
H39D_6 H 0.166534 0.149529 0.461497 0.076 Uiso 0.7069 1 calc R U P B 1
C40B_6 C 0.0711(8) 0.1583(8) 0.4457(4) 0.075 Uani 0.7069 1 d D U P B 1
H40C_6 H 0.073233 0.138841 0.429453 0.090 Uiso 0.7069 1 calc R U P B 1
H40D_6 H 0.047601 0.180538 0.440157 0.090 Uiso 0.7069 1 calc R U P B 1
C41B_6 C 0.0274(8) 0.1419(5) 0.4663(3) 0.089 Uani 0.7069 1 d D U P B 1
H41C_6 H 0.024455 0.161429 0.482464 0.107 Uiso 0.7069 1 calc R U P B 1
H41D_6 H 0.050882 0.119776 0.472005 0.107 Uiso 0.7069 1 calc R U P B 1
C42B_6 C -0.0460(8) 0.1288(6) 0.4565(4) 0.113 Uani 0.7069 1 d D U P B 1
H42D_6 H -0.071480 0.118379 0.471117 0.170 Uiso 0.7069 1 calc R U P B 1
H42E_6 H -0.070287 0.150624 0.451271 0.170 Uiso 0.7069 1 calc R U P B 1
H42F_6 H -0.043821 0.108909 0.440797 0.170 Uiso 0.7069 1 calc R U P B 1
O1A_6 O 0.2626(4) 0.20852(18) 0.52040(13) 0.040 Uani 0.7069 1 d D U P B 1
O2A_6 O 0.1427(5) 0.1763(2) 0.53791(15) 0.056 Uani 0.7069 1 d D U P B 1
O3A_6 O 0.1020(5) 0.1016(3) 0.5244(2) 0.070 Uani 0.7069 1 d D U P B 1
O4A_6 O 0.3314(7) -0.0229(3) 0.4747(2) 0.093 Uani 0.7069 1 d D U P B 1
O5A_6 O 0.4590(6) -0.0029(3) 0.4637(2) 0.090 Uani 0.7069 1 d D U P B 1
O6A_6 O 0.5777(5) 0.1860(3) 0.48129(19) 0.073 Uani 0.7069 1 d D U P B 1
O7A_6 O 0.4832(6) 0.2438(2) 0.4951(2) 0.058 Uani 0.7069 1 d D U P B 1
O1B_6 O 0.3664(4) 0.2668(3) 0.41187(17) 0.036 Uani 0.7069 1 d D U P B 1
O2B_6 O 0.4866(5) 0.3073(2) 0.4029(2) 0.048 Uani 0.7069 1 d D U P B 1
O3B_6 O 0.6054(5) 0.2722(4) 0.3872(3) 0.067 Uani 0.7069 1 d D U P B 1
O4B_6 O 0.6222(6) 0.0810(4) 0.3740(3) 0.111 Uani 0.7069 1 d D U P B 1
O5B_6 O 0.5097(7) 0.0325(3) 0.3911(3) 0.111 Uani 0.7069 1 d D U P B 1
O6B_6 O 0.1915(5) 0.1075(2) 0.4215(2) 0.061 Uani 0.7069 1 d D U P B 1
O7B_6 O 0.1829(7) 0.1831(4) 0.4328(6) 0.053 Uani 0.7069 1 d D U P B 1
S1A_6 S 0.5198(2) 0.09459(13) 0.46719(9) 0.073 Uani 0.7069 1 d D U P B 1
S2A_6 S 0.2134(2) 0.03927(10) 0.49255(8) 0.065 Uani 0.7069 1 d D U P B 1
S1B_6 S 0.3530(3) 0.06889(14) 0.40252(9) 0.076 Uani 0.7069 1 d D U P B 1
S2B_6 S 0.6151(3) 0.17638(13) 0.38392(11) 0.074 Uani 0.7069 1 d D U P B 1
Te1A_6 Te 0.32397(4) 0.24448(2) 0.49906(2) 0.033 Uani 0.7069 1 d D U P B 1
Te1B_6 Te 0.28921(4) 0.25332(2) 0.43858(2) 0.028 Uani 0.7069 1 d D U P B 1
O1AB_6 O 0.2475(3) 0.2350(2) 0.47356(10) 0.031 Uani 0.7069 1 d D U P B 1
O2AB_6 O 0.3636(3) 0.2639(3) 0.46453(12) 0.038 Uani 0.7069 1 d D U P B 1
C1A_7 C 0.0728(5) 0.4343(2) 0.5306(3) 0.059 Uani 0.7157 1 d D U P C 1
C2A_7 C 0.0506(5) 0.3949(2) 0.5257(2) 0.052 Uani 0.7157 1 d D U P C 1
C3A_7 C 0.0938(5) 0.3672(2) 0.5130(2) 0.047 Uani 0.7157 1 d D U P C 1
C4A_7 C 0.1619(5) 0.3798(2) 0.5039(3) 0.048 Uani 0.7157 1 d D U P C 1
C5A_7 C 0.1823(6) 0.4189(2) 0.5097(3) 0.056 Uani 0.7157 1 d D U P C 1
C6A_7 C 0.1381(5) 0.4455(3) 0.5234(3) 0.060 Uani 0.7157 1 d D U P C 1
C7A_7 C -0.0193(5) 0.3891(3) 0.5322(2) 0.055 Uani 0.7157 1 d D U P C 1
C8A_7 C -0.0498(5) 0.3523(3) 0.5259(2) 0.053 Uani 0.7157 1 d D U P C 1
C9A_7 C -0.0074(5) 0.3225(3) 0.5153(2) 0.048 Uani 0.7157 1 d D U P C 1
C10A_7 C 0.0634(4) 0.3301(3) 0.5099(2) 0.044 Uani 0.7157 1 d D U P C 1
C11A_7 C 0.2049(7) 0.3568(3) 0.4864(3) 0.046 Uani 0.7157 1 d D U P C 1
C12A_7 C 0.2671(8) 0.3730(3) 0.4771(4) 0.052 Uani 0.7157 1 d D U P C 1
C13A_7 C 0.2865(7) 0.4124(3) 0.4847(4) 0.059 Uani 0.7157 1 d D U P C 1
C14A_7 C 0.2435(6) 0.4359(3) 0.5010(3) 0.061 Uani 0.7157 1 d D U P C 1
C15A_7 C 0.1602(6) 0.4836(3) 0.5257(3) 0.070 Uani 0.7157 1 d D U P C 1
C16A_7 C 0.1131(7) 0.5103(3) 0.5365(3) 0.081 Uani 0.7157 1 d D U P C 1
C17A_7 C 0.0456(7) 0.4985(3) 0.5440(3) 0.076 Uani 0.7157 1 d D U P C 1
C18A_7 C 0.0239(6) 0.4596(3) 0.5410(3) 0.066 Uani 0.7157 1 d D U P C 1
C19A_7 C 0.3188(6) 0.3559(9) 0.4338(2) 0.055 Uani 0.7157 1 d D U P C 1
H19A_7 H 0.354464 0.338861 0.425385 0.066 Uiso 0.7157 1 calc R U P C 1
H19B_7 H 0.337021 0.382654 0.433984 0.066 Uiso 0.7157 1 calc R U P C 1
C20A_7 C 0.2544(5) 0.3499(4) 0.41675(16) 0.054 Uani 0.7157 1 d D U P C 1
H20A_7 H 0.220121 0.368621 0.424039 0.065 Uiso 0.7157 1 calc R U P C 1
H20B_7 H 0.233618 0.323874 0.417755 0.065 Uiso 0.7157 1 calc R U P C 1
C21A_7 C 0.2677(7) 0.3542(6) 0.38769(18) 0.059 Uani 0.7157 1 d D U P C 1
H21A_7 H 0.304747 0.336923 0.380903 0.071 Uiso 0.7157 1 calc R U P C 1
H21B_7 H 0.285419 0.380864 0.386656 0.071 Uiso 0.7157 1 calc R U P C 1
C22A_7 C 0.2042(7) 0.3456(6) 0.3695(2) 0.074 Uani 0.7157 1 d D U P C 1
H22A_7 H 0.216652 0.348975 0.350813 0.110 Uiso 0.7157 1 calc R U P C 1
H22B_7 H 0.186993 0.319038 0.369953 0.110 Uiso 0.7157 1 calc R U P C 1
H22C_7 H 0.167644 0.363029 0.375712 0.110 Uiso 0.7157 1 calc R U P C 1
C23A_7 C 0.3896(5) 0.4566(4) 0.4850(3) 0.097 Uani 0.7157 1 d D U P C 1
H23A_7 H 0.399644 0.455631 0.504473 0.116 Uiso 0.7157 1 calc R U P C 1
H23B_7 H 0.361860 0.479362 0.483728 0.116 Uiso 0.7157 1 calc R U P C 1
C24A_7 C 0.4554(7) 0.4610(6) 0.4709(3) 0.119 Uani 0.7157 1 d D U P C 1
H24A_7 H 0.483901 0.438468 0.471652 0.143 Uiso 0.7157 1 calc R U P C 1
H24B_7 H 0.482729 0.484294 0.479237 0.143 Uiso 0.7157 1 calc R U P C 1
C25A_7 C 0.4351(10) 0.4645(6) 0.4424(3) 0.126 Uani 0.7157 1 d D U P C 1
H25A_7 H 0.390490 0.477466 0.441696 0.151 Uiso 0.7157 1 calc R U P C 1
H25B_7 H 0.430039 0.438971 0.431343 0.151 Uiso 0.7157 1 calc R U P C 1
C26A_7 C 0.4942(12) 0.4881(7) 0.4327(4) 0.158 Uani 0.7157 1 d D U P C 1
H26A_7 H 0.485091 0.491868 0.413819 0.237 Uiso 0.7157 1 calc R U P C 1
H26B_7 H 0.498445 0.513045 0.444083 0.237 Uiso 0.7157 1 calc R U P C 1
H26C_7 H 0.537711 0.474826 0.433804 0.237 Uiso 0.7157 1 calc R U P C 1
C27A_7 C 0.1277(12) 0.5704(4) 0.5227(3) 0.106 Uani 0.7157 1 d D U P C 1
H27A_7 H 0.085550 0.563337 0.511094 0.127 Uiso 0.7157 1 calc R U P C 1
H27B_7 H 0.169431 0.565722 0.511307 0.127 Uiso 0.7157 1 calc R U P C 1
C28A_7 C 0.1277(10) 0.6113(3) 0.5341(4) 0.115 Uani 0.7157 1 d D U P C 1
H28A_7 H 0.080531 0.617442 0.540800 0.138 Uiso 0.7157 1 calc R U P C 1
H28B_7 H 0.139072 0.627372 0.519659 0.138 Uiso 0.7157 1 calc R U P C 1
C29A_7 C 0.1796(10) 0.6204(6) 0.5567(3) 0.117 Uani 0.7157 1 d D U P C 1
H29A_7 H 0.174443 0.601059 0.569379 0.141 Uiso 0.7157 1 calc R U P C 1
H29B_7 H 0.170894 0.645840 0.566935 0.141 Uiso 0.7157 1 calc R U P C 1
C30A_7 C 0.2527(10) 0.6208(7) 0.5458(5) 0.135 Uani 0.7157 1 d D U P C 1
H30A_7 H 0.286469 0.626807 0.560857 0.202 Uiso 0.7157 1 calc R U P C 1
H30B_7 H 0.261397 0.595516 0.535889 0.202 Uiso 0.7157 1 calc R U P C 1
H30C_7 H 0.257854 0.640212 0.533450 0.202 Uiso 0.7157 1 calc R U P C 1
C31A_7 C -0.0464(7) 0.5405(5) 0.5383(2) 0.088 Uani 0.7157 1 d D U P C 1
H31A_7 H -0.062001 0.520565 0.523209 0.105 Uiso 0.7157 1 calc R U P C 1
H31B_7 H -0.021858 0.561685 0.530427 0.105 Uiso 0.7157 1 calc R U P C 1
C32A_7 C -0.1075(7) 0.5550(4) 0.5535(3) 0.089 Uani 0.7157 1 d D U P C 1
H32A_7 H -0.135092 0.569261 0.541590 0.107 Uiso 0.7157 1 calc R U P C 1
H32B_7 H -0.090610 0.573359 0.569227 0.107 Uiso 0.7157 1 calc R U P C 1
C33A_7 C -0.1545(8) 0.5255(4) 0.5634(4) 0.095 Uani 0.7157 1 d D U P C 1
H33A_7 H -0.127651 0.511055 0.575466 0.114 Uiso 0.7157 1 calc R U P C 1
H33B_7 H -0.172531 0.507118 0.547813 0.114 Uiso 0.7157 1 calc R U P C 1
C34A_7 C -0.2154(11) 0.5430(6) 0.5788(5) 0.108 Uani 0.7157 1 d D U P C 1
H34A_7 H -0.245189 0.522662 0.585095 0.163 Uiso 0.7157 1 calc R U P C 1
H34B_7 H -0.197732 0.560803 0.594518 0.163 Uiso 0.7157 1 calc R U P C 1
H34C_7 H -0.242591 0.556868 0.566877 0.163 Uiso 0.7157 1 calc R U P C 1
C35A_7 C -0.1574(6) 0.3525(5) 0.5518(2) 0.073 Uani 0.7157 1 d D U P C 1
H35A_7 H -0.131663 0.373671 0.563489 0.088 Uiso 0.7157 1 calc R U P C 1
H35B_7 H -0.157626 0.329488 0.561206 0.088 Uiso 0.7157 1 calc R U P C 1
C36A_7 C -0.2300(6) 0.3632(5) 0.5479(3) 0.091 Uani 0.7157 1 d D U P C 1
H36A_7 H -0.253682 0.364794 0.565566 0.109 Uiso 0.7157 1 calc R U P C 1
H36B_7 H -0.254510 0.342315 0.535477 0.109 Uiso 0.7157 1 calc R U P C 1
C37A_7 C -0.2382(8) 0.3999(5) 0.5367(4) 0.098 Uani 0.7157 1 d D U P C 1
H37A_7 H -0.206488 0.400405 0.521103 0.118 Uiso 0.7157 1 calc R U P C 1
H37B_7 H -0.222293 0.421166 0.550766 0.118 Uiso 0.7157 1 calc R U P C 1
C38A_7 C -0.3106(9) 0.4077(6) 0.5274(5) 0.124 Uani 0.7157 1 d D U P C 1
H38A_7 H -0.309583 0.432547 0.520446 0.187 Uiso 0.7157 1 calc R U P C 1
H38B_7 H -0.326749 0.387478 0.512890 0.187 Uiso 0.7157 1 calc R U P C 1
H38C_7 H -0.342610 0.408314 0.542658 0.187 Uiso 0.7157 1 calc R U P C 1
C39A_7 C -0.0752(6) 0.2686(3) 0.5275(2) 0.055 Uani 0.7157 1 d D U P C 1
H39A_7 H -0.123874 0.276273 0.525778 0.066 Uiso 0.7157 1 calc R U P C 1
H39B_7 H -0.058081 0.278049 0.546151 0.066 Uiso 0.7157 1 calc R U P C 1
C40A_7 C -0.0735(7) 0.2262(3) 0.5227(3) 0.061 Uani 0.7157 1 d D U P C 1
H40A_7 H -0.026419 0.218677 0.527620 0.073 Uiso 0.7157 1 calc R U P C 1
H40B_7 H -0.081390 0.217480 0.503098 0.073 Uiso 0.7157 1 calc R U P C 1
C41A_7 C -0.1263(7) 0.2061(3) 0.5383(3) 0.066 Uani 0.7157 1 d D U P C 1
H41A_7 H -0.173728 0.211146 0.531916 0.079 Uiso 0.7157 1 calc R U P C 1
H41B_7 H -0.121933 0.216687 0.557737 0.079 Uiso 0.7157 1 calc R U P C 1
C42A_7 C -0.1181(10) 0.1632(3) 0.5352(4) 0.088 Uani 0.7157 1 d D U P C 1
H42A_7 H -0.153846 0.151326 0.545828 0.131 Uiso 0.7157 1 calc R U P C 1
H42B_7 H -0.123375 0.152521 0.516066 0.131 Uiso 0.7157 1 calc R U P C 1
H42C_7 H -0.071577 0.158063 0.541888 0.131 Uiso 0.7157 1 calc R U P C 1
C1B_7 C 0.0304(5) 0.3945(2) 0.6043(3) 0.047 Uani 0.7157 1 d D U P C 1
C2B_7 C 0.0916(5) 0.3788(2) 0.5936(3) 0.043 Uani 0.7157 1 d D U P C 1
C3B_7 C 0.0955(5) 0.3390(2) 0.5866(2) 0.040 Uani 0.7157 1 d D U P C 1
C4B_7 C 0.0364(4) 0.3136(2) 0.5924(2) 0.041 Uani 0.7157 1 d D U P C 1
C5B_7 C -0.0243(5) 0.3307(2) 0.6027(2) 0.044 Uani 0.7157 1 d D U P C 1
C6B_7 C -0.0262(5) 0.3710(2) 0.6084(3) 0.049 Uani 0.7157 1 d D U P C 1
C7B_7 C 0.1456(5) 0.4066(3) 0.5916(3) 0.049 Uani 0.7157 1 d D U P C 1
C8B_7 C 0.2098(5) 0.3939(2) 0.5821(4) 0.046 Uani 0.7157 1 d D U P C 1
C9B_7 C 0.2150(6) 0.3540(2) 0.5735(3) 0.042 Uani 0.7157 1 d D U P C 1
C10B_7 C 0.1593(4) 0.3275(2) 0.5753(2) 0.040 Uani 0.7157 1 d D U P C 1
C11B_7 C 0.0375(5) 0.2743(2) 0.5915(2) 0.040 Uani 0.7157 1 d D U P C 1
C12B_7 C -0.0229(5) 0.2533(3) 0.5982(2) 0.045 Uani 0.7157 1 d D U P C 1
C13B_7 C -0.0837(5) 0.2720(3) 0.6076(2) 0.047 Uani 0.7157 1 d D U P C 1
C14B_7 C -0.0836(5) 0.3118(3) 0.6110(2) 0.049 Uani 0.7157 1 d D U P C 1
C15B_7 C -0.0859(5) 0.3851(3) 0.6208(3) 0.056 Uani 0.7157 1 d D U P C 1
C16B_7 C -0.0878(6) 0.4244(3) 0.6280(3) 0.067 Uani 0.7157 1 d D U P C 1
C17B_7 C -0.0300(6) 0.4489(3) 0.6242(3) 0.067 Uani 0.7157 1 d D U P C 1
C18B_7 C 0.0312(5) 0.4336(3) 0.6119(3) 0.056 Uani 0.7157 1 d D U P C 1
C19B_7 C -0.0137(7) 0.1954(3) 0.6178(2) 0.059 Uani 0.7157 1 d D U P C 1
H19C_7 H -0.044266 0.205978 0.632593 0.071 Uiso 0.7157 1 calc R U P C 1
H19D_7 H 0.035452 0.200134 0.624065 0.071 Uiso 0.7157 1 calc R U P C 1
C20B_7 C -0.0295(6) 0.1536(3) 0.6110(3) 0.065 Uani 0.7157 1 d D U P C 1
H20C_7 H -0.011439 0.140445 0.625825 0.077 Uiso 0.7157 1 calc R U P C 1
H20D_7 H -0.004642 0.144191 0.594233 0.077 Uiso 0.7157 1 calc R U P C 1
C21B_7 C -0.1054(6) 0.1434(3) 0.6069(3) 0.072 Uani 0.7157 1 d D U P C 1
H21C_7 H -0.124773 0.159633 0.594164 0.086 Uiso 0.7157 1 calc R U P C 1
H21D_7 H -0.129043 0.149423 0.624484 0.086 Uiso 0.7157 1 calc R U P C 1
C22B_7 C -0.1228(8) 0.1019(3) 0.5961(4) 0.081 Uani 0.7157 1 d D U P C 1
H22D_7 H -0.173625 0.097635 0.593984 0.121 Uiso 0.7157 1 calc R U P C 1
H22E_7 H -0.100927 0.095673 0.578377 0.121 Uiso 0.7157 1 calc R U P C 1
H22F_7 H -0.105206 0.085443 0.608757 0.121 Uiso 0.7157 1 calc R U P C 1
C23B_7 C -0.2079(5) 0.2565(4) 0.6061(4) 0.080 Uani 0.7157 1 d D U P C 1
H23C_7 H -0.206734 0.266057 0.588239 0.096 Uiso 0.7157 1 calc R U P C 1
H23D_7 H -0.225967 0.276741 0.619563 0.096 Uiso 0.7157 1 calc R U P C 1
C24B_7 C -0.2548(7) 0.2217(4) 0.6043(3) 0.096 Uani 0.7157 1 d D U P C 1
H24C_7 H -0.236681 0.201941 0.590476 0.115 Uiso 0.7157 1 calc R U P C 1
H24D_7 H -0.301525 0.227995 0.598019 0.115 Uiso 0.7157 1 calc R U P C 1
C25B_7 C -0.2627(9) 0.2053(5) 0.6302(3) 0.104 Uani 0.7157 1 d D U P C 1
H25C_7 H -0.285236 0.223945 0.643652 0.124 Uiso 0.7157 1 calc R U P C 1
H25D_7 H -0.215973 0.200808 0.637405 0.124 Uiso 0.7157 1 calc R U P C 1
C26B_7 C -0.3065(11) 0.1679(5) 0.6263(5) 0.126 Uani 0.7157 1 d D U P C 1
H26D_7 H -0.310700 0.157833 0.643664 0.190 Uiso 0.7157 1 calc R U P C 1
H26E_7 H -0.353103 0.172355 0.619404 0.190 Uiso 0.7157 1 calc R U P C 1
H26F_7 H -0.283889 0.149235 0.613162 0.190 Uiso 0.7157 1 calc R U P C 1
C27B_7 C -0.1829(7) 0.4640(4) 0.6272(4) 0.104 Uani 0.7157 1 d D U P C 1
H27C_7 H -0.171797 0.459116 0.607678 0.124 Uiso 0.7157 1 calc R U P C 1
H27D_7 H -0.168439 0.490922 0.633932 0.124 Uiso 0.7157 1 calc R U P C 1
C28B_7 C -0.2587(6) 0.4581(6) 0.6306(4) 0.126 Uani 0.7157 1 d D U P C 1
H28C_7 H -0.282505 0.481687 0.628034 0.151 Uiso 0.7157 1 calc R U P C 1
H28D_7 H -0.268470 0.452036 0.649133 0.151 Uiso 0.7157 1 calc R U P C 1
C29B_7 C -0.2852(8) 0.4257(6) 0.6101(5) 0.133 Uani 0.7157 1 d D U P C 1
H29C_7 H -0.275454 0.400876 0.616225 0.159 Uiso 0.7157 1 calc R U P C 1
H29D_7 H -0.262227 0.427095 0.592478 0.159 Uiso 0.7157 1 calc R U P C 1
C30B_7 C -0.3633(9) 0.4295(8) 0.6072(6) 0.150 Uani 0.7157 1 d D U P C 1
H30D_7 H -0.382819 0.408667 0.593842 0.225 Uiso 0.7157 1 calc R U P C 1
H30E_7 H -0.385380 0.428105 0.624784 0.225 Uiso 0.7157 1 calc R U P C 1
H30F_7 H -0.372212 0.454205 0.601146 0.225 Uiso 0.7157 1 calc R U P C 1
C31B_7 C 0.0012(7) 0.5158(3) 0.6232(4) 0.098 Uani 0.7157 1 d D U P C 1
H31C_7 H -0.003525 0.511113 0.603152 0.117 Uiso 0.7157 1 calc R U P C 1
H31D_7 H 0.051346 0.515113 0.627947 0.117 Uiso 0.7157 1 calc R U P C 1
C32B_7 C -0.0231(8) 0.5538(3) 0.6329(4) 0.108 Uani 0.7157 1 d D U P C 1
H32C_7 H -0.056335 0.552011 0.647824 0.130 Uiso 0.7157 1 calc R U P C 1
H32D_7 H -0.047971 0.563831 0.617930 0.130 Uiso 0.7157 1 calc R U P C 1
C33B_7 C 0.0369(11) 0.5805(5) 0.6426(4) 0.135 Uani 0.7157 1 d D U P C 1
H33C_7 H 0.071611 0.567543 0.652607 0.161 Uiso 0.7157 1 calc R U P C 1
H33D_7 H 0.021140 0.603109 0.654607 0.161 Uiso 0.7157 1 calc R U P C 1
C34B_7 C 0.0672(14) 0.5920(7) 0.6169(5) 0.158 Uani 0.7157 1 d D U P C 1
H34D_7 H 0.107663 0.609878 0.621382 0.238 Uiso 0.7157 1 calc R U P C 1
H34E_7 H 0.081839 0.569170 0.605310 0.238 Uiso 0.7157 1 calc R U P C 1
H34F_7 H 0.031740 0.604474 0.607295 0.238 Uiso 0.7157 1 calc R U P C 1
C35B_7 C 0.2741(5) 0.4552(3) 0.5855(4) 0.069 Uani 0.7157 1 d D U P C 1
H35C_7 H 0.257168 0.463559 0.604036 0.082 Uiso 0.7157 1 calc R U P C 1
H35D_7 H 0.240351 0.463606 0.572609 0.082 Uiso 0.7157 1 calc R U P C 1
C36B_7 C 0.3404(6) 0.4757(3) 0.5826(4) 0.079 Uani 0.7157 1 d D U P C 1
H36C_7 H 0.350190 0.475793 0.563084 0.095 Uiso 0.7157 1 calc R U P C 1
H36D_7 H 0.378318 0.462588 0.590698 0.095 Uiso 0.7157 1 calc R U P C 1
C37B_7 C 0.3383(7) 0.5160(3) 0.5964(3) 0.089 Uani 0.7157 1 d D U P C 1
H37C_7 H 0.385628 0.528325 0.595503 0.106 Uiso 0.7157 1 calc R U P C 1
H37D_7 H 0.328221 0.515041 0.615763 0.106 Uiso 0.7157 1 calc R U P C 1
C38B_7 C 0.2869(10) 0.5415(5) 0.5856(5) 0.120 Uani 0.7157 1 d D U P C 1
H38D_7 H 0.290831 0.566929 0.596327 0.180 Uiso 0.7157 1 calc R U P C 1
H38E_7 H 0.297042 0.543696 0.566579 0.180 Uiso 0.7157 1 calc R U P C 1
H38F_7 H 0.239395 0.530356 0.586924 0.180 Uiso 0.7157 1 calc R U P C 1
C39B_7 C 0.3140(5) 0.3542(3) 0.54384(19) 0.049 Uani 0.7157 1 d D U P C 1
H39C_7 H 0.290787 0.377278 0.539582 0.058 Uiso 0.7157 1 calc R U P C 1
H39D_7 H 0.311424 0.334987 0.527391 0.058 Uiso 0.7157 1 calc R U P C 1
C40B_7 C 0.3884(5) 0.3646(5) 0.5511(3) 0.055 Uani 0.7157 1 d D U P C 1
H40C_7 H 0.412961 0.340816 0.552287 0.066 Uiso 0.7157 1 calc R U P C 1
H40D_7 H 0.390675 0.379920 0.569344 0.066 Uiso 0.7157 1 calc R U P C 1
C41B_7 C 0.4263(7) 0.3869(4) 0.5317(3) 0.063 Uani 0.7157 1 d D U P C 1
H41C_7 H 0.399934 0.409849 0.529528 0.075 Uiso 0.7157 1 calc R U P C 1
H41D_7 H 0.426887 0.370917 0.513736 0.075 Uiso 0.7157 1 calc R U P C 1
C42B_7 C 0.5008(7) 0.3997(5) 0.5402(4) 0.081 Uani 0.7157 1 d D U P C 1
H42D_7 H 0.522003 0.414026 0.526546 0.122 Uiso 0.7157 1 calc R U P C 1
H42E_7 H 0.500766 0.416159 0.557755 0.122 Uiso 0.7157 1 calc R U P C 1
H42F_7 H 0.527760 0.377168 0.541939 0.122 Uiso 0.7157 1 calc R U P C 1
O1A_7 O 0.1859(4) 0.31923(19) 0.47681(14) 0.042 Uani 0.7157 1 d D U P C 1
O2A_7 O 0.3096(6) 0.3487(4) 0.46124(16) 0.054 Uani 0.7157 1 d D U P C 1
O3A_7 O 0.3491(6) 0.4230(3) 0.4742(3) 0.073 Uani 0.7157 1 d D U P C 1
O4A_7 O 0.1284(8) 0.5480(3) 0.5442(2) 0.101 Uani 0.7157 1 d D U P C 1
O5A_7 O 0.0002(6) 0.5247(3) 0.5559(2) 0.083 Uani 0.7157 1 d D U P C 1
O6A_7 O -0.1220(4) 0.3449(3) 0.52659(16) 0.062 Uani 0.7157 1 d D U P C 1
O7A_7 O -0.0324(4) 0.2853(2) 0.50836(15) 0.050 Uani 0.7157 1 d D U P C 1
O1B_7 O 0.0965(4) 0.2541(2) 0.58570(13) 0.040 Uani 0.7157 1 d D U P C 1
O2B_7 O -0.0250(4) 0.2138(2) 0.59447(15) 0.049 Uani 0.7157 1 d D U P C 1
O3B_7 O -0.1394(4) 0.2483(3) 0.61380(19) 0.059 Uani 0.7157 1 d D U P C 1
O4B_7 O -0.1450(5) 0.4393(3) 0.6415(2) 0.082 Uani 0.7157 1 d D U P C 1
O5B_7 O -0.0360(6) 0.4863(3) 0.6342(2) 0.085 Uani 0.7157 1 d D U P C 1
O6B_7 O 0.2715(5) 0.4151(3) 0.5816(3) 0.054 Uani 0.7157 1 d D U P C 1
O7B_7 O 0.2782(5) 0.3391(3) 0.5654(2) 0.044 Uani 0.7157 1 d D U P C 1
S1A_7 S -0.0547(2) 0.43359(12) 0.54521(7) 0.067 Uani 0.7157 1 d D U P C 1
S2A_7 S 0.2437(3) 0.48674(10) 0.51110(9) 0.075 Uani 0.7157 1 d D U P C 1
S1B_7 S 0.1147(2) 0.45227(9) 0.60434(9) 0.056 Uani 0.7157 1 d D U P C 1
S2B_7 S -0.14434(17) 0.34541(11) 0.62513(7) 0.053 Uani 0.7157 1 d D U P C 1
Te1A_7 Te 0.12726(4) 0.28267(2) 0.49877(2) 0.035 Uani 0.7157 1 d D U P C 1
Te1B_7 Te 0.16874(4) 0.26951(2) 0.55784(2) 0.034 Uani 0.7157 1 d D U P C 1
O1AB_7 O 0.2053(3) 0.2916(2) 0.52323(11) 0.039 Uani 0.7157 1 d D U P C 1
O2AB_7 O 0.0905(3) 0.2618(2) 0.53298(13) 0.039 Uani 0.7157 1 d D U P C 1
C1A_8 C 0.7841(4) 0.5893(2) 0.26472(17) 0.053 Uani 1 1 d D U . . .
C2A_8 C 0.7482(4) 0.62274(19) 0.27378(16) 0.048 Uani 1 1 d D U . . .
C3A_8 C 0.7795(4) 0.6594(2) 0.27383(16) 0.049 Uani 1 1 d D U . . .
C4A_8 C 0.8490(4) 0.6634(2) 0.26282(16) 0.053 Uani 1 1 d D U . . .
C5A_8 C 0.8824(4) 0.6293(2) 0.25441(17) 0.058 Uani 1 1 d D U . . .
C6A_8 C 0.8503(4) 0.5927(2) 0.25532(17) 0.058 Uani 1 1 d D U . . .
C7A_8 C 0.6787(4) 0.6147(2) 0.27949(19) 0.057 Uani 1 1 d D U . . .
C8A_8 C 0.6360(4) 0.6451(2) 0.2871(2) 0.064 Uani 1 1 d D U . . .
C9A_8 C 0.6671(4) 0.6824(2) 0.28989(18) 0.055 Uani 1 1 d D U . . .
C10A_8 C 0.7381(4) 0.6895(2) 0.28405(16) 0.046 Uani 1 1 d D U . . .
C11A_8 C 0.8803(4) 0.6975(2) 0.25605(16) 0.060 Uani 1 1 d D U . . .
C12A_8 C 0.9458(5) 0.6970(3) 0.24356(18) 0.071 Uani 1 1 d D U . . .
C13A_8 C 0.9780(5) 0.6618(3) 0.23593(19) 0.074 Uani 1 1 d D U . . .
C14A_8 C 0.9455(4) 0.6276(3) 0.24112(18) 0.069 Uani 1 1 d D U . . .
C15A_8 C 0.8840(5) 0.5615(3) 0.24224(19) 0.073 Uani 1 1 d D U . . .
C16A_8 C 0.8482(6) 0.5259(3) 0.2409(2) 0.085 Uani 1 1 d D U . . .
C17A_8 C 0.7799(5) 0.5224(3) 0.2509(2) 0.082 Uani 1 1 d D U . . .
C18A_8 C 0.7458(5) 0.5550(2) 0.2622(2) 0.065 Uani 1 1 d D U . . .
C19A_8 C 0.9717(7) 0.7365(3) 0.21060(17) 0.106 Uani 1 1 d D U . . .
H19A_8 H 0.923969 0.728786 0.203507 0.128 Uiso 1 1 calc R U . . .
H19B_8 H 1.005187 0.720595 0.199682 0.128 Uiso 1 1 calc R U . . .
C20A_8 C 0.9873(7) 0.7775(3) 0.2083(3) 0.141 Uani 1 1 d D U . . .
H20A_8 H 0.954412 0.793310 0.219669 0.169 Uiso 1 1 calc R U . . .
H20B_8 H 0.980302 0.781923 0.189245 0.169 Uiso 1 1 calc R U . . .
C21A_8 C 1.0602(8) 0.7897(5) 0.2172(4) 0.166 Uani 1 1 d D U . . .
H21A_8 H 1.092614 0.770992 0.208321 0.199 Uiso 1 1 calc R U . . .
H21B_8 H 1.064785 0.790044 0.237057 0.199 Uiso 1 1 calc R U . . .
C22A_8 C 1.0795(9) 0.8289(4) 0.2099(4) 0.234 Uani 1 1 d D U . . .
H22A_8 H 1.127713 0.836390 0.215884 0.351 Uiso 1 1 calc R U . . .
H22B_8 H 1.075651 0.828478 0.190168 0.351 Uiso 1 1 calc R U . . .
H22C_8 H 1.047860 0.847504 0.218866 0.351 Uiso 1 1 calc R U . . .
C23A_8 C 1.0977(4) 0.6459(4) 0.2323(3) 0.109 Uani 1 1 d D U . . .
H23A_8 H 1.090057 0.618027 0.226586 0.131 Uiso 1 1 calc R U . . .
H23B_8 H 1.097950 0.650388 0.252344 0.131 Uiso 1 1 calc R U . . .
C24A_8 C 1.1662(5) 0.6583(5) 0.2228(3) 0.135 Uani 1 1 d D U . . .
H24A_8 H 1.188948 0.675359 0.238116 0.162 Uiso 1 1 calc R U . . .
H24B_8 H 1.193926 0.635179 0.219751 0.162 Uiso 1 1 calc R U . . .
C25A_8 C 1.1752(6) 0.6778(6) 0.1989(3) 0.147 Uani 1 1 d D U . . .
H25A_8 H 1.150101 0.701856 0.201714 0.176 Uiso 1 1 calc R U . . .
H25B_8 H 1.152946 0.661383 0.183115 0.176 Uiso 1 1 calc R U . . .
C26A_8 C 1.2498(6) 0.6873(5) 0.1920(3) 0.126 Uani 1 1 d D U . . .
H26A_8 H 1.250722 0.700258 0.175744 0.189 Uiso 1 1 calc R U . . .
H26B_8 H 1.272185 0.704194 0.207223 0.189 Uiso 1 1 calc R U . . .
H26C_8 H 1.275037 0.663628 0.188581 0.189 Uiso 1 1 calc R U . . .
C27A_8 C 0.9168(8) 0.4901(3) 0.2078(3) 0.147 Uani 1 1 d D U . . .
H27A_8 H 0.960473 0.505611 0.213131 0.176 Uiso 1 1 calc R U . . .
H27B_8 H 0.893088 0.502253 0.193611 0.176 Uiso 1 1 calc R U . . .
C28A_8 C 0.9350(7) 0.4517(3) 0.1963(3) 0.164 Uani 1 1 d D U . . .
H28A_8 H 0.978157 0.445428 0.205464 0.197 Uiso 1 1 calc R U . . .
H28B_8 H 0.945804 0.452119 0.176878 0.197 Uiso 1 1 calc R U . . .
C29A_8 C 0.8816(9) 0.4207(4) 0.1982(4) 0.192 Uani 1 1 d D U . . .
H29A_8 H 0.860302 0.422915 0.216336 0.230 Uiso 1 1 calc R U . . .
H29B_8 H 0.901058 0.395116 0.193886 0.230 Uiso 1 1 calc R U . . .
C30A_8 C 0.8300(10) 0.4284(7) 0.1766(4) 0.248 Uani 1 1 d D U . . .
H30A_8 H 0.790653 0.409375 0.175611 0.373 Uiso 1 1 calc R U . . .
H30B_8 H 0.812676 0.454132 0.181230 0.373 Uiso 1 1 calc R U . . .
H30C_8 H 0.853030 0.426607 0.159002 0.373 Uiso 1 1 calc R U . . .
C31A_8 C 0.6985(8) 0.4712(5) 0.2287(3) 0.159 Uani 1 1 d D U . . .
H31A_8 H 0.724410 0.463522 0.211823 0.191 Uiso 1 1 calc R U . . .
H31B_8 H 0.666570 0.491336 0.225170 0.191 Uiso 1 1 calc R U . . .
C32A_8 C 0.6576(9) 0.4377(4) 0.2362(4) 0.181 Uani 1 1 d D U . . .
H32A_8 H 0.686083 0.424300 0.248364 0.217 Uiso 1 1 calc R U . . .
H32B_8 H 0.645226 0.419602 0.219720 0.217 Uiso 1 1 calc R U . . .
C33A_8 C 0.5928(11) 0.4504(5) 0.2502(5) 0.206 Uani 1 1 d D U . . .
H33A_8 H 0.566269 0.465909 0.238918 0.247 Uiso 1 1 calc R U . . .
H33B_8 H 0.604825 0.466244 0.267787 0.247 Uiso 1 1 calc R U . . .
C34A_8 C 0.5494(13) 0.4150(6) 0.2550(5) 0.258 Uani 1 1 d D U . . .
H34A_8 H 0.506333 0.422729 0.264248 0.386 Uiso 1 1 calc R U . . .
H34B_8 H 0.537622 0.399582 0.237531 0.386 Uiso 1 1 calc R U . . .
H34C_8 H 0.576040 0.399916 0.266297 0.386 Uiso 1 1 calc R U . . .
C35A_8 C 0.5347(5) 0.6144(3) 0.3022(3) 0.124 Uani 1 1 d D U . . .
H35A_8 H 0.537096 0.623743 0.321859 0.149 Uiso 1 1 calc R U . . .
H35B_8 H 0.561810 0.591005 0.298957 0.149 Uiso 1 1 calc R U . . .
C36A_8 C 0.4619(6) 0.6047(5) 0.2940(4) 0.144 Uani 1 1 d D U . . .
H36A_8 H 0.458981 0.599030 0.273942 0.173 Uiso 1 1 calc R U . . .
H36B_8 H 0.433840 0.627245 0.299516 0.173 Uiso 1 1 calc R U . . .
C37A_8 C 0.4313(9) 0.5716(5) 0.3058(4) 0.158 Uani 1 1 d D U . . .
H37A_8 H 0.407290 0.581314 0.322710 0.190 Uiso 1 1 calc R U . . .
H37B_8 H 0.469824 0.556062 0.310868 0.190 Uiso 1 1 calc R U . . .
C38A_8 C 0.3804(11) 0.5460(6) 0.2878(4) 0.196 Uani 1 1 d D U . . .
H38A_8 H 0.363011 0.524955 0.297380 0.294 Uiso 1 1 calc R U . . .
H38B_8 H 0.341101 0.560796 0.283070 0.294 Uiso 1 1 calc R U . . .
H38C_8 H 0.403791 0.535481 0.271199 0.294 Uiso 1 1 calc R U . . .
C39A_8 C 0.5789(5) 0.7159(2) 0.31730(18) 0.071 Uani 1 1 d D U . . .
H39A_8 H 0.593525 0.700117 0.331213 0.085 Uiso 1 1 calc R U . . .
H39B_8 H 0.532992 0.705412 0.309686 0.085 Uiso 1 1 calc R U . . .
C40A_8 C 0.5731(5) 0.7560(2) 0.32978(19) 0.078 Uani 1 1 d D U . . .
H40A_8 H 0.569085 0.772266 0.315097 0.094 Uiso 1 1 calc R U . . .
H40B_8 H 0.616828 0.764428 0.340082 0.094 Uiso 1 1 calc R U . . .
C41A_8 C 0.5134(6) 0.7630(3) 0.3483(2) 0.088 Uani 1 1 d D U . . .
H41A_8 H 0.517867 0.747646 0.363441 0.106 Uiso 1 1 calc R U . . .
H41B_8 H 0.469359 0.754244 0.338246 0.106 Uiso 1 1 calc R U . . .
C42A_8 C 0.5097(8) 0.8050(3) 0.3596(3) 0.122 Uani 1 1 d D U . . .
H42A_8 H 0.469620 0.808214 0.371702 0.182 Uiso 1 1 calc R U . . .
H42B_8 H 0.552791 0.813583 0.369888 0.182 Uiso 1 1 calc R U . . .
H42C_8 H 0.504292 0.820180 0.344698 0.182 Uiso 1 1 calc R U . . .
C1B_8 C 0.7417(4) 0.5874(2) 0.34345(17) 0.051 Uani 1 1 d D U . . .
C2B_8 C 0.7951(4) 0.61574(19) 0.34255(16) 0.048 Uani 1 1 d D U . . .
C3B_8 C 0.7855(4) 0.65479(19) 0.35181(15) 0.047 Uani 1 1 d D U . . .
C4B_8 C 0.7190(4) 0.66576(19) 0.36394(15) 0.047 Uani 1 1 d D U . . .
C5B_8 C 0.6660(4) 0.6369(2) 0.36371(17) 0.051 Uani 1 1 d D U . . .
C6B_8 C 0.6783(4) 0.5982(2) 0.35334(17) 0.051 Uani 1 1 d D U . . .
C7B_8 C 0.8580(4) 0.6010(2) 0.33210(16) 0.049 Uani 1 1 d D U . . .
C8B_8 C 0.9158(4) 0.6259(2) 0.33112(16) 0.049 Uani 1 1 d D U . . .
C9B_8 C 0.9064(4) 0.6656(2) 0.33869(15) 0.048 Uani 1 1 d D U . . .
C10B_8 C 0.8432(4) 0.6794(2) 0.34806(15) 0.045 Uani 1 1 d D U . . .
C11B_8 C 0.7062(4) 0.7013(2) 0.37787(16) 0.050 Uani 1 1 d D U . . .
C12B_8 C 0.6392(4) 0.7074(2) 0.38822(16) 0.052 Uani 1 1 d D U . . .
C13B_8 C 0.5856(4) 0.6779(2) 0.38694(18) 0.057 Uani 1 1 d D U . . .
C14B_8 C 0.6006(4) 0.6412(2) 0.37484(17) 0.054 Uani 1 1 d D U . . .
C15B_8 C 0.6238(4) 0.5715(2) 0.35547(18) 0.055 Uani 1 1 d D U . . .
C16B_8 C 0.6362(5) 0.5331(2) 0.34672(19) 0.059 Uani 1 1 d D U . . .
C17B_8 C 0.7012(5) 0.5224(2) 0.33656(19) 0.060 Uani 1 1 d D U . . .
C18B_8 C 0.7573(5) 0.5500(2) 0.33447(18) 0.057 Uani 1 1 d D U . . .
C19B_8 C 0.6227(7) 0.7516(3) 0.42747(14) 0.088 Uani 1 1 d D U . . .
H19C_8 H 0.668364 0.763910 0.434031 0.106 Uiso 1 1 calc R U . . .
H19D_8 H 0.616235 0.727176 0.435128 0.106 Uiso 1 1 calc R U . . .
C20B_8 C 0.5658(7) 0.7772(4) 0.4366(2) 0.127 Uani 1 1 d D U . . .
H20C_8 H 0.523039 0.768489 0.425717 0.153 Uiso 1 1 calc R U . . .
H20D_8 H 0.555583 0.774688 0.455795 0.153 Uiso 1 1 calc R U . . .
C21B_8 C 0.5816(8) 0.8175(4) 0.4343(3) 0.147 Uani 1 1 d D U . . .
H21C_8 H 0.594172 0.820405 0.415370 0.176 Uiso 1 1 calc R U . . .
H21D_8 H 0.621853 0.827299 0.446285 0.176 Uiso 1 1 calc R U . . .
C22B_8 C 0.5177(9) 0.8404(5) 0.4424(4) 0.170 Uani 1 1 d D U . . .
H22D_8 H 0.528125 0.867556 0.440910 0.255 Uiso 1 1 calc R U . . .
H22E_8 H 0.478136 0.830796 0.430395 0.255 Uiso 1 1 calc R U . . .
H22F_8 H 0.505744 0.837672 0.461229 0.255 Uiso 1 1 calc R U . . .
C23B_8 C 0.4625(4) 0.6671(3) 0.3967(3) 0.097 Uani 1 1 d D U . . .
H23C_8 H 0.467198 0.644251 0.406034 0.116 Uiso 1 1 calc R U . . .
H23D_8 H 0.452010 0.658282 0.377278 0.116 Uiso 1 1 calc R U . . .
C24B_8 C 0.4043(5) 0.6893(4) 0.4086(3) 0.120 Uani 1 1 d D U . . .
H24C_8 H 0.359834 0.673977 0.404627 0.144 Uiso 1 1 calc R U . . .
H24D_8 H 0.401460 0.712969 0.399967 0.144 Uiso 1 1 calc R U . . .
C25B_8 C 0.4127(9) 0.6998(5) 0.4384(3) 0.145 Uani 1 1 d D U . . .
H25C_8 H 0.462924 0.705930 0.442577 0.174 Uiso 1 1 calc R U . . .
H25D_8 H 0.398697 0.677113 0.447200 0.174 Uiso 1 1 calc R U . . .
C26B_8 C 0.3714(9) 0.7335(4) 0.4510(4) 0.187 Uani 1 1 d D U . . .
H26D_8 H 0.380510 0.738124 0.470595 0.281 Uiso 1 1 calc R U . . .
H26E_8 H 0.385721 0.756521 0.442886 0.281 Uiso 1 1 calc R U . . .
H26F_8 H 0.321314 0.727622 0.447522 0.281 Uiso 1 1 calc R U . . .
C27B_8 C 0.5505(6) 0.4872(4) 0.32623(19) 0.095 Uani 1 1 d D U . . .
H27C_8 H 0.584565 0.471690 0.315328 0.114 Uiso 1 1 calc R U . . .
H27D_8 H 0.533849 0.506547 0.315257 0.114 Uiso 1 1 calc R U . . .
C28B_8 C 0.4910(6) 0.4622(4) 0.3326(3) 0.120 Uani 1 1 d D U . . .
H28C_8 H 0.468002 0.451225 0.315248 0.144 Uiso 1 1 calc R U . . .
H28D_8 H 0.510214 0.440631 0.340726 0.144 Uiso 1 1 calc R U . . .
C29B_8 C 0.4366(7) 0.4782(4) 0.3507(4) 0.139 Uani 1 1 d D U . . .
H29C_8 H 0.411465 0.496778 0.341452 0.167 Uiso 1 1 calc R U . . .
H29D_8 H 0.459518 0.492529 0.367185 0.167 Uiso 1 1 calc R U . . .
C30B_8 C 0.3836(8) 0.4493(5) 0.3595(4) 0.135 Uani 1 1 d D U . . .
H30D_8 H 0.349616 0.462718 0.371426 0.203 Uiso 1 1 calc R U . . .
H30E_8 H 0.359266 0.435441 0.343422 0.203 Uiso 1 1 calc R U . . .
H30F_8 H 0.407444 0.431181 0.369223 0.203 Uiso 1 1 calc R U . . .
C31B_8 C 0.7711(5) 0.4662(2) 0.3284(3) 0.102 Uani 1 1 d D U . . .
H31C_8 H 0.798275 0.475919 0.345200 0.123 Uiso 1 1 calc R U . . .
H31D_8 H 0.797804 0.473537 0.312814 0.123 Uiso 1 1 calc R U . . .
C32B_8 C 0.7631(8) 0.4243(2) 0.3260(3) 0.115 Uani 1 1 d D U . . .
H32C_8 H 0.735896 0.417119 0.341555 0.138 Uiso 1 1 calc R U . . .
H32D_8 H 0.809829 0.413740 0.326966 0.138 Uiso 1 1 calc R U . . .
C33B_8 C 0.7276(9) 0.4069(3) 0.3005(3) 0.130 Uani 1 1 d D U . . .
H33C_8 H 0.752233 0.415817 0.284895 0.156 Uiso 1 1 calc R U . . .
H33D_8 H 0.679103 0.415449 0.300245 0.156 Uiso 1 1 calc R U . . .
C34B_8 C 0.7262(10) 0.3635(3) 0.2976(4) 0.152 Uani 1 1 d D U . . .
H34D_8 H 0.702430 0.352815 0.280587 0.228 Uiso 1 1 calc R U . . .
H34E_8 H 0.774203 0.355029 0.297587 0.228 Uiso 1 1 calc R U . . .
H34F_8 H 0.701139 0.354661 0.312923 0.228 Uiso 1 1 calc R U . . .
C35B_8 C 0.9988(4) 0.5820(2) 0.30853(19) 0.066 Uani 1 1 d D U . . .
H35C_8 H 0.966024 0.577434 0.292783 0.079 Uiso 1 1 calc R U . . .
H35D_8 H 0.992437 0.560255 0.319112 0.079 Uiso 1 1 calc R U . . .
C36B_8 C 1.0703(5) 0.5836(3) 0.2988(2) 0.082 Uani 1 1 d D U . . .
H36C_8 H 1.101917 0.592624 0.314434 0.098 Uiso 1 1 calc R U . . .
H36D_8 H 1.074056 0.602957 0.286058 0.098 Uiso 1 1 calc R U . . .
C37B_8 C 1.0955(6) 0.5469(3) 0.2848(3) 0.105 Uani 1 1 d D U . . .
H37C_8 H 1.063875 0.537296 0.269299 0.126 Uiso 1 1 calc R U . . .
H37D_8 H 1.094011 0.527556 0.297611 0.126 Uiso 1 1 calc R U . . .
C38B_8 C 1.1693(7) 0.5516(5) 0.2747(4) 0.151 Uani 1 1 d D U . . .
H38D_8 H 1.183996 0.526853 0.265695 0.227 Uiso 1 1 calc R U . . .
H38E_8 H 1.170778 0.570307 0.261805 0.227 Uiso 1 1 calc R U . . .
H38F_8 H 1.200900 0.560571 0.290103 0.227 Uiso 1 1 calc R U . . .
C39B_8 C 1.0022(5) 0.6936(3) 0.31567(16) 0.063 Uani 1 1 d D U . . .
H39C_8 H 0.971764 0.690555 0.299246 0.076 Uiso 1 1 calc R U . . .
H39D_8 H 1.033709 0.671917 0.314094 0.076 Uiso 1 1 calc R U . . .
C40B_8 C 1.0440(6) 0.7301(3) 0.31752(19) 0.078 Uani 1 1 d D U . . .
H40C_8 H 1.071303 0.733753 0.334752 0.094 Uiso 1 1 calc R U . . .
H40D_8 H 1.011942 0.751364 0.318014 0.094 Uiso 1 1 calc R U . . .
C41B_8 C 1.0927(6) 0.7319(3) 0.2946(2) 0.095 Uani 1 1 d D U . . .
H41C_8 H 1.065419 0.728106 0.277354 0.113 Uiso 1 1 calc R U . . .
H41D_8 H 1.124936 0.710725 0.294166 0.113 Uiso 1 1 calc R U . . .
C42B_8 C 1.1352(8) 0.7696(4) 0.2965(3) 0.134 Uani 1 1 d D U . . .
H42D_8 H 1.166271 0.769187 0.280932 0.201 Uiso 1 1 calc R U . . .
H42E_8 H 1.103703 0.790729 0.296530 0.201 Uiso 1 1 calc R U . . .
H42F_8 H 1.163256 0.773338 0.313352 0.201 Uiso 1 1 calc R U . . .
O1A_8 O 0.8466(3) 0.7317(2) 0.26048(10) 0.061 Uani 1 1 d D U . . .
O2A_8 O 0.9770(4) 0.7306(3) 0.23845(13) 0.088 Uani 1 1 d D U . . .
O3A_8 O 1.0411(4) 0.6649(3) 0.22243(16) 0.096 Uani 1 1 d D U . . .
O4A_8 O 0.8736(6) 0.4912(3) 0.23042(17) 0.116 Uani 1 1 d D U . . .
O5A_8 O 0.7460(6) 0.4857(2) 0.2499(2) 0.118 Uani 1 1 d D U . . .
O6A_8 O 0.5648(4) 0.6425(2) 0.28785(18) 0.093 Uani 1 1 d D U . . .
O7A_8 O 0.6292(3) 0.71463(19) 0.29626(12) 0.063 Uani 1 1 d D U . . .
O1B_8 O 0.7565(3) 0.72962(16) 0.38286(10) 0.049 Uani 1 1 d D U . . .
O2B_8 O 0.6219(4) 0.74429(19) 0.39869(11) 0.064 Uani 1 1 d D U . . .
O3B_8 O 0.5258(3) 0.6893(2) 0.39914(14) 0.070 Uani 1 1 d D U . . .
O4B_8 O 0.5839(4) 0.50605(19) 0.35028(14) 0.071 Uani 1 1 d D U . . .
O5B_8 O 0.7062(4) 0.48357(18) 0.32930(15) 0.074 Uani 1 1 d D U . . .
O6B_8 O 0.9825(3) 0.61629(17) 0.32500(13) 0.060 Uani 1 1 d D U . . .
O7B_8 O 0.9603(3) 0.69288(17) 0.33920(10) 0.051 Uani 1 1 d D U . . .
S1A_8 S 0.66015(15) 0.56409(8) 0.27341(6) 0.073 Uani 1 1 d . U . . .
S2A_8 S 0.96544(16) 0.57906(10) 0.23025(6) 0.079 Uani 1 1 d . U . . .
S1B_8 S 0.84454(14) 0.55025(7) 0.32390(5) 0.059 Uani 1 1 d . U . . .
S2B_8 S 0.55271(13) 0.59537(7) 0.37165(5) 0.057 Uani 1 1 d . U . . .
Te1A_8 Te 0.78197(4) 0.74503(2) 0.29364(2) 0.054 Uani 1 1 d D U . . .
Te1B_8 Te 0.82849(3) 0.73833(2) 0.35330(2) 0.048 Uani 1 1 d D U . . .
O1AB_8 O 0.8649(3) 0.73812(17) 0.31385(9) 0.054 Uani 1 1 d D U . . .
O2AB_8 O 0.7460(3) 0.74418(17) 0.33251(11) 0.053 Uani 1 1 d . U . . .
C1A_9 C 0.0535(9) 0.4183(4) 0.5324(6) 0.059 Uani 0.2843 1 d D U P C 2
C2A_9 C 0.0394(9) 0.3780(4) 0.5271(6) 0.052 Uani 0.2843 1 d D U P C 2
C3A_9 C 0.0886(9) 0.3538(4) 0.5142(6) 0.048 Uani 0.2843 1 d D U P C 2
C4A_9 C 0.1541(11) 0.3702(4) 0.5052(6) 0.050 Uani 0.2843 1 d D U P C 2
C5A_9 C 0.1659(12) 0.4103(4) 0.5112(7) 0.056 Uani 0.2843 1 d D U P C 2
C6A_9 C 0.1158(10) 0.4334(4) 0.5248(7) 0.060 Uani 0.2843 1 d D U P C 2
C7A_9 C -0.0297(9) 0.3677(4) 0.5327(6) 0.055 Uani 0.2843 1 d D U P C 2
C8A_9 C -0.0522(8) 0.3294(5) 0.5267(6) 0.055 Uani 0.2843 1 d D U P C 2
C9A_9 C -0.0025(8) 0.3038(5) 0.5154(6) 0.051 Uani 0.2843 1 d D U P C 2
C10A_9 C 0.0676(7) 0.3147(4) 0.5103(4) 0.046 Uani 0.2843 1 d D U P C 2
C11A_9 C 0.2010(15) 0.3505(4) 0.4875(8) 0.047 Uani 0.2843 1 d D U P C 2
C12A_9 C 0.259(2) 0.3711(6) 0.4783(11) 0.053 Uani 0.2843 1 d D U P C 2
C13A_9 C 0.2714(16) 0.4111(5) 0.4865(10) 0.061 Uani 0.2843 1 d D U P C 2
C14A_9 C 0.2230(13) 0.4311(4) 0.5026(8) 0.062 Uani 0.2843 1 d D U P C 2
C15A_9 C 0.1295(11) 0.4727(4) 0.5279(7) 0.067 Uani 0.2843 1 d D U P C 2
C16A_9 C 0.0786(12) 0.4963(5) 0.5401(8) 0.075 Uani 0.2843 1 d D U P C 2
C17A_9 C 0.0132(11) 0.4799(4) 0.5466(7) 0.074 Uani 0.2843 1 d D U P C 2
C18A_9 C -0.0006(9) 0.4400(4) 0.5428(6) 0.062 Uani 0.2843 1 d D U P C 2
C19A_9 C 0.3156(10) 0.357(2) 0.4355(4) 0.055 Uani 0.2843 1 d D U P C 2
H19A_9 H 0.352285 0.340912 0.427068 0.066 Uiso 0.2843 1 calc R U P C 2
H19B_9 H 0.331772 0.384345 0.435298 0.066 Uiso 0.2843 1 calc R U P C 2
C20A_9 C 0.250670 0.349430 0.419030 0.054 Uani 0.2843 1 d D U P C 2
H20A_9 H 0.214185 0.365904 0.427453 0.065 Uiso 0.2843 1 calc R U P C 2
H20B_9 H 0.234410 0.322419 0.419405 0.065 Uiso 0.2843 1 calc R U P C 2
C21A_9 C 0.2584(12) 0.3561(15) 0.3903(3) 0.059 Uani 0.2843 1 d D U P C 2
H21A_9 H 0.292705 0.338553 0.381444 0.070 Uiso 0.2843 1 calc R U P C 2
H21B_9 H 0.277123 0.382718 0.389814 0.070 Uiso 0.2843 1 calc R U P C 2
C22A_9 C 0.1906(15) 0.3501(13) 0.3743(4) 0.067 Uani 0.2843 1 d D U P C 2
H22A_9 H 0.198770 0.354930 0.355577 0.100 Uiso 0.2843 1 calc R U P C 2
H22B_9 H 0.172251 0.323695 0.374273 0.100 Uiso 0.2843 1 calc R U P C 2
H22C_9 H 0.156662 0.367881 0.382647 0.100 Uiso 0.2843 1 calc R U P C 2
C23A_9 C 0.3511(18) 0.4659(7) 0.4849(8) 0.087 Uani 0.2843 1 d D U P C 2
H23A_9 H 0.353681 0.471785 0.504892 0.105 Uiso 0.2843 1 calc R U P C 2
H23B_9 H 0.313971 0.481106 0.478236 0.105 Uiso 0.2843 1 calc R U P C 2
C24A_9 C 0.4182(15) 0.4771(9) 0.4735(8) 0.110 Uani 0.2843 1 d D U P C 2
H24A_9 H 0.435641 0.454685 0.461798 0.132 Uiso 0.2843 1 calc R U P C 2
H24B_9 H 0.452452 0.484311 0.488569 0.132 Uiso 0.2843 1 calc R U P C 2
C25A_9 C 0.415(3) 0.5094(9) 0.4574(7) 0.126 Uani 0.2843 1 d D U P C 2
H25A_9 H 0.454512 0.528018 0.462401 0.151 Uiso 0.2843 1 calc R U P C 2
H25B_9 H 0.370903 0.522818 0.461469 0.151 Uiso 0.2843 1 calc R U P C 2
C26A_9 C 0.417(3) 0.4950(16) 0.4274(7) 0.137 Uani 0.2843 1 d D U P C 2
H26A_9 H 0.414233 0.516728 0.417008 0.205 Uiso 0.2843 1 calc R U P C 2
H26B_9 H 0.460244 0.482129 0.423329 0.205 Uiso 0.2843 1 calc R U P C 2
H26C_9 H 0.376774 0.476937 0.422399 0.205 Uiso 0.2843 1 calc R U P C 2
C27A_9 C 0.142(2) 0.5473(9) 0.5290(6) 0.097 Uani 0.2843 1 d D U P C 2
H27A_9 H 0.122497 0.554146 0.511828 0.116 Uiso 0.2843 1 calc R U P C 2
H27B_9 H 0.172457 0.525650 0.524348 0.116 Uiso 0.2843 1 calc R U P C 2
C28A_9 C 0.1836(19) 0.5802(9) 0.5428(7) 0.112 Uani 0.2843 1 d D U P C 2
H28A_9 H 0.226669 0.571094 0.550459 0.134 Uiso 0.2843 1 calc R U P C 2
H28B_9 H 0.156695 0.592921 0.558103 0.134 Uiso 0.2843 1 calc R U P C 2
C29A_9 C 0.203(3) 0.6086(9) 0.5242(7) 0.115 Uani 0.2843 1 d D U P C 2
H29A_9 H 0.165969 0.607999 0.510132 0.138 Uiso 0.2843 1 calc R U P C 2
H29B_9 H 0.246951 0.601349 0.515016 0.138 Uiso 0.2843 1 calc R U P C 2
C30A_9 C 0.213(3) 0.6488(8) 0.5392(10) 0.126 Uani 0.2843 1 d D U P C 2
H30A_9 H 0.225410 0.666597 0.526234 0.189 Uiso 0.2843 1 calc R U P C 2
H30B_9 H 0.169009 0.656270 0.548014 0.189 Uiso 0.2843 1 calc R U P C 2
H30C_9 H 0.249959 0.649623 0.552896 0.189 Uiso 0.2843 1 calc R U P C 2
C31A_9 C -0.0771(17) 0.5237(10) 0.5414(5) 0.089 Uani 0.2843 1 d D U P C 2
H31A_9 H -0.097567 0.506603 0.525575 0.106 Uiso 0.2843 1 calc R U P C 2
H31B_9 H -0.044703 0.542795 0.534482 0.106 Uiso 0.2843 1 calc R U P C 2
C32A_9 C -0.1332(14) 0.5436(8) 0.5567(9) 0.092 Uani 0.2843 1 d D U P C 2
H32A_9 H -0.155048 0.560856 0.545227 0.110 Uiso 0.2843 1 calc R U P C 2
H32B_9 H -0.112747 0.559574 0.572987 0.110 Uiso 0.2843 1 calc R U P C 2
C33A_9 C -0.188(2) 0.5165(9) 0.5651(9) 0.095 Uani 0.2843 1 d D U P C 2
H33A_9 H -0.164797 0.496196 0.573430 0.114 Uiso 0.2843 1 calc R U P C 2
H33B_9 H -0.214169 0.504093 0.548850 0.114 Uiso 0.2843 1 calc R U P C 2
C34A_9 C -0.238(3) 0.5356(14) 0.5852(11) 0.106 Uani 0.2843 1 d D U P C 2
H34A_9 H -0.272900 0.516429 0.590003 0.159 Uiso 0.2843 1 calc R U P C 2
H34B_9 H -0.212563 0.547463 0.601525 0.159 Uiso 0.2843 1 calc R U P C 2
H34C_9 H -0.261961 0.555365 0.576933 0.159 Uiso 0.2843 1 calc R U P C 2
C35A_9 C -0.1637(9) 0.3198(10) 0.5524(4) 0.073 Uani 0.2843 1 d D U P C 2
H35A_9 H -0.137376 0.335712 0.567371 0.088 Uiso 0.2843 1 calc R U P C 2
H35B_9 H -0.172404 0.293978 0.557708 0.088 Uiso 0.2843 1 calc R U P C 2
C36A_9 C -0.231670 0.336920 0.548670 0.085 Uani 0.2843 1 d D U P C 2
H36A_9 H -0.251122 0.347412 0.566345 0.102 Uiso 0.2843 1 calc R U P C 2
H36B_9 H -0.265912 0.317825 0.539005 0.102 Uiso 0.2843 1 calc R U P C 2
C37A_9 C -0.2132(14) 0.3683(8) 0.5319(7) 0.093 Uani 0.2843 1 d D U P C 2
H37A_9 H -0.173610 0.360885 0.519928 0.111 Uiso 0.2843 1 calc R U P C 2
H37B_9 H -0.198725 0.392150 0.543881 0.111 Uiso 0.2843 1 calc R U P C 2
C38A_9 C -0.276(2) 0.3751(13) 0.5148(8) 0.114 Uani 0.2843 1 d D U P C 2
H38A_9 H -0.264157 0.395557 0.503852 0.172 Uiso 0.2843 1 calc R U P C 2
H38B_9 H -0.289789 0.351499 0.502870 0.172 Uiso 0.2843 1 calc R U P C 2
H38C_9 H -0.314838 0.382681 0.526759 0.172 Uiso 0.2843 1 calc R U P C 2
C39A_9 C -0.0530(16) 0.2437(6) 0.5262(5) 0.059 Uani 0.2843 1 d D U P C 2
H39A_9 H -0.103871 0.247248 0.525270 0.071 Uiso 0.2843 1 calc R U P C 2
H39B_9 H -0.036260 0.253490 0.544827 0.071 Uiso 0.2843 1 calc R U P C 2
C40A_9 C -0.0402(15) 0.2026(5) 0.5203(6) 0.064 Uani 0.2843 1 d D U P C 2
H40A_9 H 0.010568 0.199313 0.522238 0.077 Uiso 0.2843 1 calc R U P C 2
H40B_9 H -0.053836 0.193605 0.501201 0.077 Uiso 0.2843 1 calc R U P C 2
C41A_9 C -0.0782(15) 0.1782(8) 0.5380(6) 0.069 Uani 0.2843 1 d D U P C 2
H41A_9 H -0.075258 0.191123 0.556982 0.083 Uiso 0.2843 1 calc R U P C 2
H41B_9 H -0.054730 0.153664 0.537435 0.083 Uiso 0.2843 1 calc R U P C 2
C42A_9 C -0.1541(15) 0.1697(13) 0.5301(8) 0.084 Uani 0.2843 1 d D U P C 2
H42A_9 H -0.176066 0.153560 0.542514 0.126 Uiso 0.2843 1 calc R U P C 2
H42B_9 H -0.178064 0.193843 0.531055 0.126 Uiso 0.2843 1 calc R U P C 2
H42C_9 H -0.157517 0.156349 0.511489 0.126 Uiso 0.2843 1 calc R U P C 2
C1B_9 C 0.0281(9) 0.3820(4) 0.6044(7) 0.048 Uani 0.2843 1 d D U P C 2
C2B_9 C 0.0906(9) 0.3679(4) 0.5937(7) 0.044 Uani 0.2843 1 d D U P C 2
C3B_9 C 0.1026(9) 0.3285(4) 0.5880(6) 0.042 Uani 0.2843 1 d D U P C 2
C4B_9 C 0.0465(8) 0.3014(4) 0.5938(6) 0.042 Uani 0.2843 1 d D U P C 2
C5B_9 C -0.0168(9) 0.3165(4) 0.6030(6) 0.046 Uani 0.2843 1 d D U P C 2
C6B_9 C -0.0258(9) 0.3566(4) 0.6084(6) 0.049 Uani 0.2843 1 d D U P C 2
C7B_9 C 0.1423(10) 0.3970(4) 0.5920(8) 0.048 Uani 0.2843 1 d D U P C 2
C8B_9 C 0.2082(11) 0.3871(4) 0.5829(10) 0.048 Uani 0.2843 1 d D U P C 2
C9B_9 C 0.2182(12) 0.3479(4) 0.5737(9) 0.043 Uani 0.2843 1 d D U P C 2
C10B_9 C 0.1667(8) 0.3193(3) 0.5760(4) 0.040 Uani 0.2843 1 d D U P C 2
C11B_9 C 0.0527(8) 0.2622(4) 0.5923(6) 0.043 Uani 0.2843 1 d D U P C 2
C12B_9 C -0.0032(9) 0.2396(4) 0.6011(6) 0.049 Uani 0.2843 1 d D U P C 2
C13B_9 C -0.0675(9) 0.2554(4) 0.6094(6) 0.052 Uani 0.2843 1 d D U P C 2
C14B_9 C -0.0727(9) 0.2949(4) 0.6115(6) 0.049 Uani 0.2843 1 d D U P C 2
C15B_9 C -0.0867(10) 0.3677(4) 0.6214(6) 0.053 Uani 0.2843 1 d D U P C 2
C16B_9 C -0.0940(11) 0.4072(5) 0.6273(7) 0.065 Uani 0.2843 1 d D U P C 2
C17B_9 C -0.0384(11) 0.4336(5) 0.6241(8) 0.067 Uani 0.2843 1 d D U P C 2
C18B_9 C 0.0251(10) 0.4210(4) 0.6119(8) 0.056 Uani 0.2843 1 d D U P C 2
C19B_9 C 0.0201(17) 0.1833(6) 0.6204(4) 0.061 Uani 0.2843 1 d D U P C 2
H19C_9 H -0.007367 0.193949 0.636167 0.074 Uiso 0.2843 1 calc R U P C 2
H19D_9 H 0.070126 0.189896 0.624693 0.074 Uiso 0.2843 1 calc R U P C 2
C20B_9 C 0.0086(13) 0.1414(5) 0.6159(6) 0.066 Uani 0.2843 1 d D U P C 2
H20C_9 H 0.029965 0.130786 0.631298 0.080 Uiso 0.2843 1 calc R U P C 2
H20D_9 H 0.033577 0.131382 0.599288 0.080 Uiso 0.2843 1 calc R U P C 2
C21B_9 C -0.0654(14) 0.1270(9) 0.6129(7) 0.074 Uani 0.2843 1 d D U P C 2
H21C_9 H -0.094683 0.148114 0.609195 0.089 Uiso 0.2843 1 calc R U P C 2
H21D_9 H -0.080784 0.118608 0.630260 0.089 Uiso 0.2843 1 calc R U P C 2
C22B_9 C -0.077(2) 0.0938(11) 0.5904(8) 0.093 Uani 0.2843 1 d D U P C 2
H22D_9 H -0.126400 0.085442 0.589349 0.139 Uiso 0.2843 1 calc R U P C 2
H22E_9 H -0.062696 0.102054 0.573096 0.139 Uiso 0.2843 1 calc R U P C 2
H22F_9 H -0.048792 0.072536 0.594169 0.139 Uiso 0.2843 1 calc R U P C 2
C23B_9 C -0.1881(10) 0.2371(9) 0.6178(9) 0.085 Uani 0.2843 1 d D U P C 2
H23C_9 H -0.205603 0.238083 0.599073 0.102 Uiso 0.2843 1 calc R U P C 2
H23D_9 H -0.193542 0.262594 0.628436 0.102 Uiso 0.2843 1 calc R U P C 2
C24B_9 C -0.2294(10) 0.2078(10) 0.6301(4) 0.102 Uani 0.2843 1 d D U P C 2
H24C_9 H -0.216255 0.209981 0.649523 0.122 Uiso 0.2843 1 calc R U P C 2
H24D_9 H -0.216582 0.182235 0.621372 0.122 Uiso 0.2843 1 calc R U P C 2
C25B_9 C -0.3063(11) 0.2101(11) 0.6278(7) 0.108 Uani 0.2843 1 d D U P C 2
H25C_9 H -0.318019 0.236774 0.626298 0.130 Uiso 0.2843 1 calc R U P C 2
H25D_9 H -0.328425 0.202527 0.644360 0.130 Uiso 0.2843 1 calc R U P C 2
C26B_9 C -0.3343(12) 0.1837(16) 0.6031(6) 0.121 Uani 0.2843 1 d D U P C 2
H26D_9 H -0.385096 0.185416 0.601795 0.181 Uiso 0.2843 1 calc R U P C 2
H26E_9 H -0.312738 0.191467 0.586733 0.181 Uiso 0.2843 1 calc R U P C 2
H26F_9 H -0.323124 0.157287 0.604760 0.181 Uiso 0.2843 1 calc R U P C 2
C27B_9 C -0.2096(13) 0.4309(14) 0.6259(7) 0.107 Uani 0.2843 1 d D U P C 2
H27C_9 H -0.213134 0.414832 0.607971 0.128 Uiso 0.2843 1 calc R U P C 2
H27D_9 H -0.200927 0.457876 0.622827 0.128 Uiso 0.2843 1 calc R U P C 2
C28B_9 C -0.2761(11) 0.4272(18) 0.6403(8) 0.122 Uani 0.2843 1 d D U P C 2
H28C_9 H -0.275793 0.447218 0.656259 0.147 Uiso 0.2843 1 calc R U P C 2
H28D_9 H -0.278884 0.401960 0.647062 0.147 Uiso 0.2843 1 calc R U P C 2
C29B_9 C -0.3393(14) 0.4305(17) 0.6235(10) 0.130 Uani 0.2843 1 d D U P C 2
H29C_9 H -0.374493 0.444494 0.634838 0.155 Uiso 0.2843 1 calc R U P C 2
H29D_9 H -0.359659 0.404519 0.616935 0.155 Uiso 0.2843 1 calc R U P C 2
C30B_9 C -0.322(3) 0.4513(18) 0.5995(10) 0.136 Uani 0.2843 1 d D U P C 2
H30D_9 H -0.364778 0.453110 0.588835 0.203 Uiso 0.2843 1 calc R U P C 2
H30E_9 H -0.302646 0.477177 0.606062 0.203 Uiso 0.2843 1 calc R U P C 2
H30F_9 H -0.287827 0.437243 0.588177 0.203 Uiso 0.2843 1 calc R U P C 2
C31B_9 C -0.0020(14) 0.5012(6) 0.6255(10) 0.089 Uani 0.2843 1 d D U P C 2
H31C_9 H 0.017725 0.494971 0.607148 0.107 Uiso 0.2843 1 calc R U P C 2
H31D_9 H 0.036867 0.502932 0.638892 0.107 Uiso 0.2843 1 calc R U P C 2
C32B_9 C -0.0346(19) 0.5385(6) 0.6273(10) 0.099 Uani 0.2843 1 d D U P C 2
H32C_9 H -0.046267 0.546525 0.646511 0.119 Uiso 0.2843 1 calc R U P C 2
H32D_9 H -0.079018 0.534911 0.616753 0.119 Uiso 0.2843 1 calc R U P C 2
C33B_9 C 0.008(2) 0.5701(8) 0.6175(10) 0.113 Uani 0.2843 1 d D U P C 2
H33C_9 H -0.001615 0.594814 0.628521 0.135 Uiso 0.2843 1 calc R U P C 2
H33D_9 H -0.004255 0.571865 0.598364 0.135 Uiso 0.2843 1 calc R U P C 2
C34B_9 C 0.0846(19) 0.5623(15) 0.6200(12) 0.130 Uani 0.2843 1 d D U P C 2
H34D_9 H 0.113045 0.583071 0.613584 0.195 Uiso 0.2843 1 calc R U P C 2
H34E_9 H 0.096577 0.560834 0.639031 0.195 Uiso 0.2843 1 calc R U P C 2
H34F_9 H 0.093945 0.537949 0.608958 0.195 Uiso 0.2843 1 calc R U P C 2
C35B_9 C 0.2561(15) 0.4533(6) 0.5871(10) 0.063 Uani 0.2843 1 d D U P C 2
H35C_9 H 0.246029 0.459163 0.606662 0.076 Uiso 0.2843 1 calc R U P C 2
H35D_9 H 0.217150 0.462169 0.576660 0.076 Uiso 0.2843 1 calc R U P C 2
C36B_9 C 0.3222(14) 0.4735(6) 0.5810(10) 0.076 Uani 0.2843 1 d D U P C 2
H36C_9 H 0.340691 0.459647 0.564122 0.091 Uiso 0.2843 1 calc R U P C 2
H36D_9 H 0.356051 0.471166 0.595778 0.091 Uiso 0.2843 1 calc R U P C 2
C37B_9 C 0.3207(18) 0.5145(7) 0.5776(9) 0.086 Uani 0.2843 1 d D U P C 2
H37C_9 H 0.320417 0.529990 0.595728 0.103 Uiso 0.2843 1 calc R U P C 2
H37D_9 H 0.276942 0.518829 0.567942 0.103 Uiso 0.2843 1 calc R U P C 2
C38B_9 C 0.382(2) 0.5281(11) 0.5620(9) 0.102 Uani 0.2843 1 d D U P C 2
H38D_9 H 0.378436 0.555350 0.560365 0.153 Uiso 0.2843 1 calc R U P C 2
H38E_9 H 0.425622 0.524479 0.571644 0.153 Uiso 0.2843 1 calc R U P C 2
H38F_9 H 0.382125 0.513313 0.543845 0.153 Uiso 0.2843 1 calc R U P C 2
C39B_9 C 0.315618 0.354234 0.543874 0.049 Uani 0.2843 1 d D U P C 2
H39C_9 H 0.287080 0.375399 0.539565 0.059 Uiso 0.2843 1 calc R U P C 2
H39D_9 H 0.319032 0.335773 0.527144 0.059 Uiso 0.2843 1 calc R U P C 2
C40B_9 C 0.3863(11) 0.3697(12) 0.5527(7) 0.054 Uani 0.2843 1 d D U P C 2
H40C_9 H 0.416977 0.348088 0.553504 0.065 Uiso 0.2843 1 calc R U P C 2
H40D_9 H 0.383677 0.383694 0.571290 0.065 Uiso 0.2843 1 calc R U P C 2
C41B_9 C 0.4186(14) 0.3960(9) 0.5347(7) 0.058 Uani 0.2843 1 d D U P C 2
H41C_9 H 0.388239 0.417880 0.534082 0.070 Uiso 0.2843 1 calc R U P C 2
H41D_9 H 0.420957 0.382201 0.516117 0.070 Uiso 0.2843 1 calc R U P C 2
C42B_9 C 0.4912(14) 0.4113(10) 0.5440(8) 0.065 Uani 0.2843 1 d D U P C 2
H42D_9 H 0.509589 0.428395 0.531426 0.097 Uiso 0.2843 1 calc R U P C 2
H42E_9 H 0.489095 0.425616 0.562267 0.097 Uiso 0.2843 1 calc R U P C 2
H42F_9 H 0.521835 0.389913 0.544290 0.097 Uiso 0.2843 1 calc R U P C 2
O1A_9 O 0.1925(9) 0.3115(4) 0.4791(3) 0.044 Uani 0.2843 1 d D U P C 2
O2A_9 O 0.3073(13) 0.3504(9) 0.4629(3) 0.054 Uani 0.2843 1 d D U P C 2
O3A_9 O 0.3330(13) 0.4261(7) 0.4776(7) 0.073 Uani 0.2843 1 d D U P C 2
O4A_9 O 0.0856(13) 0.5352(5) 0.5449(5) 0.089 Uani 0.2843 1 d D U P C 2
O5A_9 O -0.0392(12) 0.5017(7) 0.5580(4) 0.081 Uani 0.2843 1 d D U P C 2
O6A_9 O -0.1220(7) 0.3168(6) 0.5287(4) 0.062 Uani 0.2843 1 d D U P C 2
O7A_9 O -0.0186(11) 0.2653(5) 0.5075(4) 0.056 Uani 0.2843 1 d D U P C 2
O1B_9 O 0.1145(7) 0.2439(5) 0.5872(3) 0.043 Uani 0.2843 1 d D U P C 2
O2B_9 O 0.0004(11) 0.2003(4) 0.5974(4) 0.055 Uani 0.2843 1 d D U P C 2
O3B_9 O -0.1166(9) 0.2287(6) 0.6171(5) 0.062 Uani 0.2843 1 d D U P C 2
O4B_9 O -0.1530(10) 0.4195(7) 0.6409(5) 0.080 Uani 0.2843 1 d D U P C 2
O5B_9 O -0.0507(13) 0.4715(5) 0.6303(6) 0.081 Uani 0.2843 1 d D U P C 2
O6B_9 O 0.2616(11) 0.4132(6) 0.5801(8) 0.055 Uani 0.2843 1 d D U P C 2
O7B_9 O 0.2821(10) 0.3356(6) 0.5642(5) 0.046 Uani 0.2843 1 d D U P C 2
S1A_9 S -0.0734(5) 0.4092(3) 0.54692(18) 0.063 Uani 0.2843 1 d D U P C 2
S2A_9 S 0.2112(6) 0.4811(3) 0.5130(2) 0.068 Uani 0.2843 1 d D U P C 2
S1B_9 S 0.1070(5) 0.4416(2) 0.6039(2) 0.062 Uani 0.2843 1 d D U P C 2
S2B_9 S -0.1381(4) 0.3251(3) 0.62604(17) 0.055 Uani 0.2843 1 d D U P C 2
Te1A_9 Te 0.14084(12) 0.27117(8) 0.50017(4) 0.054 Uani 0.2843 1 d D U P C 2
Te1B_9 Te 0.18567(12) 0.26179(8) 0.55969(4) 0.051 Uani 0.2843 1 d D U P C 2
O1AB_9 O 0.2176(6) 0.2848(5) 0.5249(2) 0.047 Uani 0.2843 1 d D U P C 2
O2AB_9 O 0.1081(7) 0.2500(5) 0.5348(2) 0.043 Uani 0.2843 1 d D U P C 2
C1A_10 C 0.4290(10) 0.0987(4) 0.4720(7) 0.064 Uani 0.2931 1 d D U P B 2
C2A_10 C 0.4412(10) 0.1388(4) 0.4765(6) 0.058 Uani 0.2931 1 d D U P B 2
C3A_10 C 0.3892(9) 0.1620(4) 0.4877(6) 0.053 Uani 0.2931 1 d D U P B 2
C4A_10 C 0.3209(10) 0.1462(4) 0.4945(6) 0.053 Uani 0.2931 1 d D U P B 2
C5A_10 C 0.3126(11) 0.1060(4) 0.4899(6) 0.057 Uani 0.2931 1 d D U P B 2
C6A_10 C 0.3641(11) 0.0835(5) 0.4769(7) 0.062 Uani 0.2931 1 d D U P B 2
C7A_10 C 0.5110(10) 0.1499(4) 0.4723(7) 0.064 Uani 0.2931 1 d D U P B 2
C8A_10 C 0.5310(10) 0.1883(5) 0.4772(7) 0.067 Uani 0.2931 1 d D U P B 2
C9A_10 C 0.4803(9) 0.2138(5) 0.4879(7) 0.057 Uani 0.2931 1 d D U P B 2
C10A_10 C 0.4131(8) 0.2002(4) 0.4925(5) 0.052 Uani 0.2931 1 d D U P B 2
C11A_10 C 0.2713(11) 0.1647(5) 0.5110(5) 0.050 Uani 0.2931 1 d D U P B 2
C12A_10 C 0.2150(13) 0.1437(5) 0.5205(5) 0.055 Uani 0.2931 1 d D U P B 2
C13A_10 C 0.2048(12) 0.1042(5) 0.5129(6) 0.059 Uani 0.2931 1 d D U P B 2
C14A_10 C 0.2546(12) 0.0847(4) 0.4975(6) 0.063 Uani 0.2931 1 d D U P B 2
C15A_10 C 0.3530(12) 0.0444(5) 0.4761(7) 0.069 Uani 0.2931 1 d D U P B 2
C16A_10 C 0.4064(13) 0.0215(5) 0.4663(10) 0.079 Uani 0.2931 1 d D U P B 2
C17A_10 C 0.4724(11) 0.0372(5) 0.4601(8) 0.080 Uani 0.2931 1 d D U P B 2
C18A_10 C 0.4842(10) 0.0773(4) 0.4631(7) 0.071 Uani 0.2931 1 d D U P B 2
C19A_10 C 0.1517(13) 0.1546(9) 0.5615(4) 0.068 Uani 0.2931 1 d D U P B 2
H19A_10 H 0.133002 0.127709 0.560273 0.081 Uiso 0.2931 1 calc R U P B 2
H19B_10 H 0.115409 0.171400 0.569650 0.081 Uiso 0.2931 1 calc R U P B 2
C20A_10 C 0.2154(15) 0.1597(10) 0.5793(4) 0.073 Uani 0.2931 1 d D U P B 2
H20A_10 H 0.233884 0.186631 0.580642 0.088 Uiso 0.2931 1 calc R U P B 2
H20B_10 H 0.251768 0.142997 0.571106 0.088 Uiso 0.2931 1 calc R U P B 2
C21A_10 C 0.1995(18) 0.1501(11) 0.6074(4) 0.079 Uani 0.2931 1 d D U P B 2
H21A_10 H 0.161215 0.165802 0.615115 0.095 Uiso 0.2931 1 calc R U P B 2
H21B_10 H 0.183207 0.122769 0.606061 0.095 Uiso 0.2931 1 calc R U P B 2
C22A_10 C 0.261(2) 0.1569(11) 0.6259(5) 0.080 Uani 0.2931 1 d D U P B 2
H22A_10 H 0.248933 0.150331 0.643822 0.120 Uiso 0.2931 1 calc R U P B 2
H22B_10 H 0.299187 0.141019 0.618501 0.120 Uiso 0.2931 1 calc R U P B 2
H22C_10 H 0.277200 0.184041 0.627553 0.120 Uiso 0.2931 1 calc R U P B 2
C23A_10 C 0.1178(16) 0.0507(6) 0.5136(7) 0.079 Uani 0.2931 1 d D U P B 2
H23A_10 H 0.157375 0.033572 0.513168 0.095 Uiso 0.2931 1 calc R U P B 2
H23B_10 H 0.098295 0.048911 0.494937 0.095 Uiso 0.2931 1 calc R U P B 2
C24A_10 C 0.0636(14) 0.0378(8) 0.5316(8) 0.088 Uani 0.2931 1 d D U P B 2
H24A_10 H 0.083042 0.039540 0.550287 0.106 Uiso 0.2931 1 calc R U P B 2
H24B_10 H 0.049661 0.010557 0.525435 0.106 Uiso 0.2931 1 calc R U P B 2
C25A_10 C 0.0016(15) 0.0611(10) 0.5318(9) 0.093 Uani 0.2931 1 d D U P B 2
H25A_10 H 0.011871 0.082568 0.521238 0.112 Uiso 0.2931 1 calc R U P B 2
H25B_10 H -0.007390 0.072175 0.550705 0.112 Uiso 0.2931 1 calc R U P B 2
C26A_10 C -0.0637(17) 0.0388(13) 0.5201(11) 0.110 Uani 0.2931 1 d D U P B 2
H26A_10 H -0.102663 0.055967 0.520796 0.165 Uiso 0.2931 1 calc R U P B 2
H26B_10 H -0.055737 0.028265 0.501145 0.165 Uiso 0.2931 1 calc R U P B 2
H26C_10 H -0.075019 0.017860 0.530645 0.165 Uiso 0.2931 1 calc R U P B 2
C27A_10 C 0.378(2) -0.0422(7) 0.4449(5) 0.098 Uani 0.2931 1 d D U P B 2
H27A_10 H 0.412528 -0.039996 0.430446 0.118 Uiso 0.2931 1 calc R U P B 2
H27B_10 H 0.332051 -0.035085 0.438295 0.118 Uiso 0.2931 1 calc R U P B 2
C28A_10 C 0.3729(19) -0.0826(6) 0.4516(9) 0.106 Uani 0.2931 1 d D U P B 2
H28A_10 H 0.374020 -0.100738 0.434581 0.127 Uiso 0.2931 1 calc R U P B 2
H28B_10 H 0.413528 -0.086932 0.463006 0.127 Uiso 0.2931 1 calc R U P B 2
C29A_10 C 0.307(2) -0.0899(10) 0.4663(9) 0.107 Uani 0.2931 1 d D U P B 2
H29A_10 H 0.273474 -0.069776 0.464257 0.128 Uiso 0.2931 1 calc R U P B 2
H29B_10 H 0.316720 -0.089879 0.485867 0.128 Uiso 0.2931 1 calc R U P B 2
C30A_10 C 0.275(2) -0.1295(11) 0.4537(11) 0.122 Uani 0.2931 1 d D U P B 2
H30A_10 H 0.231762 -0.135262 0.462822 0.183 Uiso 0.2931 1 calc R U P B 2
H30B_10 H 0.265556 -0.129135 0.434297 0.183 Uiso 0.2931 1 calc R U P B 2
H30C_10 H 0.308615 -0.149151 0.455813 0.183 Uiso 0.2931 1 calc R U P B 2
C31A_10 C 0.5835(15) 0.0148(9) 0.4656(7) 0.093 Uani 0.2931 1 d D U P B 2
H31A_10 H 0.573176 0.012935 0.484879 0.112 Uiso 0.2931 1 calc R U P B 2
H31B_10 H 0.608047 0.039975 0.464752 0.112 Uiso 0.2931 1 calc R U P B 2
C32A_10 C 0.6294(14) -0.0158(8) 0.4553(9) 0.097 Uani 0.2931 1 d D U P B 2
H32A_10 H 0.674137 -0.011693 0.465692 0.116 Uiso 0.2931 1 calc R U P B 2
H32B_10 H 0.639934 -0.013335 0.436134 0.116 Uiso 0.2931 1 calc R U P B 2
C33A_10 C 0.6019(19) -0.0554(8) 0.4567(10) 0.098 Uani 0.2931 1 d D U P B 2
H33A_10 H 0.558832 -0.060268 0.445357 0.118 Uiso 0.2931 1 calc R U P B 2
H33B_10 H 0.588882 -0.057659 0.475697 0.118 Uiso 0.2931 1 calc R U P B 2
C34A_10 C 0.6530(11) -0.0857(8) 0.4474(10) 0.108 Uani 0.2931 1 d D U P B 2
H34A_10 H 0.631531 -0.111151 0.448839 0.162 Uiso 0.2931 1 calc R U P B 2
H34B_10 H 0.665263 -0.084128 0.428459 0.162 Uiso 0.2931 1 calc R U P B 2
H34C_10 H 0.695344 -0.081517 0.458830 0.162 Uiso 0.2931 1 calc R U P B 2
C35A_10 C 0.6434(17) 0.1983(11) 0.4562(6) 0.096 Uani 0.2931 1 d D U P B 2
H35A_10 H 0.675368 0.221128 0.455723 0.115 Uiso 0.2931 1 calc R U P B 2
H35B_10 H 0.615948 0.193981 0.438970 0.115 Uiso 0.2931 1 calc R U P B 2
C36A_10 C 0.6850(13) 0.1640(9) 0.4588(7) 0.103 Uani 0.2931 1 d D U P B 2
H36A_10 H 0.652514 0.141256 0.458589 0.124 Uiso 0.2931 1 calc R U P B 2
H36B_10 H 0.715603 0.159408 0.442901 0.124 Uiso 0.2931 1 calc R U P B 2
C37A_10 C 0.7284(16) 0.1678(10) 0.4835(8) 0.116 Uani 0.2931 1 d D U P B 2
H37A_10 H 0.747736 0.142711 0.485396 0.140 Uiso 0.2931 1 calc R U P B 2
H37B_10 H 0.698710 0.174902 0.499459 0.140 Uiso 0.2931 1 calc R U P B 2
C38A_10 C 0.788430 0.197850 0.483550 0.155 Uani 0.2931 1 d D U P B 2
H38A_10 H 0.815721 0.199276 0.500461 0.233 Uiso 0.2931 1 calc R U P B 2
H38B_10 H 0.818587 0.190684 0.468064 0.233 Uiso 0.2931 1 calc R U P B 2
H38C_10 H 0.769550 0.222883 0.482129 0.233 Uiso 0.2931 1 calc R U P B 2
C39A_10 C 0.5319(17) 0.2752(6) 0.4782(7) 0.063 Uani 0.2931 1 d D U P B 2
H39A_10 H 0.525171 0.264070 0.458965 0.075 Uiso 0.2931 1 calc R U P B 2
H39B_10 H 0.582006 0.274149 0.483016 0.075 Uiso 0.2931 1 calc R U P B 2
C40A_10 C 0.512(2) 0.3156(6) 0.4818(8) 0.066 Uani 0.2931 1 d D U P B 2
H40A_10 H 0.517237 0.326376 0.501174 0.080 Uiso 0.2931 1 calc R U P B 2
H40B_10 H 0.462073 0.316581 0.476558 0.080 Uiso 0.2931 1 calc R U P B 2
C41A_10 C 0.5555(18) 0.3399(7) 0.4650(8) 0.070 Uani 0.2931 1 d D U P B 2
H41A_10 H 0.552159 0.328609 0.445690 0.084 Uiso 0.2931 1 calc R U P B 2
H41B_10 H 0.605094 0.340319 0.470900 0.084 Uiso 0.2931 1 calc R U P B 2
C42A_10 C 0.531(2) 0.3807(7) 0.4680(8) 0.076 Uani 0.2931 1 d D U P B 2
H42A_10 H 0.560188 0.396010 0.456909 0.114 Uiso 0.2931 1 calc R U P B 2
H42B_10 H 0.482220 0.380375 0.461897 0.114 Uiso 0.2931 1 calc R U P B 2
H42C_10 H 0.535088 0.392070 0.487075 0.114 Uiso 0.2931 1 calc R U P B 2
C1B_10 C 0.4357(12) 0.1226(4) 0.4011(13) 0.063 Uani 0.2931 1 d D U P B 2
C2B_10 C 0.3750(16) 0.1401(4) 0.4099(19) 0.055 Uani 0.2931 1 d D U P B 2
C3B_10 C 0.3693(11) 0.1802(4) 0.4126(8) 0.047 Uani 0.2931 1 d D U P B 2
C4B_10 C 0.4307(13) 0.2046(5) 0.4088(13) 0.046 Uani 0.2931 1 d D U P B 2
C5B_10 C 0.4923(13) 0.1863(4) 0.4013(13) 0.055 Uani 0.2931 1 d D U P B 2
C6B_10 C 0.493280 0.145410 0.397240 0.063 Uani 0.2931 1 d D U P B 2
C7B_10 C 0.320272 0.114040 0.413904 0.059 Uani 0.2931 1 d D U P B 2
C8B_10 C 0.2541(10) 0.1272(5) 0.4185(15) 0.056 Uani 0.2931 1 d D U P B 2
C9B_10 C 0.2471(12) 0.1671(5) 0.4247(10) 0.050 Uani 0.2931 1 d D U P B 2
C10B_10 C 0.3068(10) 0.1916(4) 0.4242(5) 0.044 Uani 0.2931 1 d D U P B 2
C11B_10 C 0.4321(12) 0.2438(5) 0.4076(10) 0.043 Uani 0.2931 1 d D U P B 2
C12B_10 C 0.4937(11) 0.2630(5) 0.4008(9) 0.048 Uani 0.2931 1 d D U P B 2
C13B_10 C 0.5552(11) 0.2432(5) 0.3935(9) 0.057 Uani 0.2931 1 d D U P B 2
C14B_10 C 0.5524(13) 0.2036(4) 0.3922(10) 0.060 Uani 0.2931 1 d D U P B 2
C15B_10 C 0.5566(12) 0.1305(5) 0.3910(12) 0.076 Uani 0.2931 1 d D U P B 2
C16B_10 C 0.5584(11) 0.0912(5) 0.3887(9) 0.091 Uani 0.2931 1 d D U P B 2
C17B_10 C 0.4995(12) 0.0672(6) 0.3930(9) 0.092 Uani 0.2931 1 d D U P B 2
C18B_10 C 0.4319(12) 0.0824(5) 0.3967(13) 0.075 Uani 0.2931 1 d D U P B 2
C19B_10 C 0.4818(19) 0.3211(7) 0.3819(6) 0.055 Uani 0.2931 1 d D U P B 2
H19C_10 H 0.431369 0.316625 0.377298 0.066 Uiso 0.2931 1 calc R U P B 2
H19D_10 H 0.508702 0.310175 0.366044 0.066 Uiso 0.2931 1 calc R U P B 2
C20B_10 C 0.4992(12) 0.3632(6) 0.3881(7) 0.060 Uani 0.2931 1 d D U P B 2
H20C_10 H 0.482441 0.375964 0.372894 0.071 Uiso 0.2931 1 calc R U P B 2
H20D_10 H 0.473710 0.373382 0.404560 0.071 Uiso 0.2931 1 calc R U P B 2
C21B_10 C 0.5754(13) 0.3731(10) 0.3927(6) 0.064 Uani 0.2931 1 d D U P B 2
H21C_10 H 0.593290 0.358228 0.406644 0.077 Uiso 0.2931 1 calc R U P B 2
H21D_10 H 0.581819 0.400624 0.399852 0.077 Uiso 0.2931 1 calc R U P B 2
C22B_10 C 0.6174(16) 0.3650(14) 0.3674(7) 0.074 Uani 0.2931 1 d D U P B 2
H22D_10 H 0.666835 0.372016 0.371571 0.110 Uiso 0.2931 1 calc R U P B 2
H22E_10 H 0.612199 0.337635 0.360409 0.110 Uiso 0.2931 1 calc R U P B 2
H22F_10 H 0.600722 0.380053 0.353614 0.110 Uiso 0.2931 1 calc R U P B 2
C23B_10 C 0.6572(16) 0.2781(11) 0.4091(6) 0.081 Uani 0.2931 1 d D U P B 2
H23C_10 H 0.680692 0.255009 0.413219 0.097 Uiso 0.2931 1 calc R U P B 2
H23D_10 H 0.630376 0.287760 0.425326 0.097 Uiso 0.2931 1 calc R U P B 2
C24B_10 C 0.7101(16) 0.3071(11) 0.4043(6) 0.089 Uani 0.2931 1 d D U P B 2
H24C_10 H 0.748110 0.307478 0.417995 0.106 Uiso 0.2931 1 calc R U P B 2
H24D_10 H 0.689073 0.332431 0.407165 0.106 Uiso 0.2931 1 calc R U P B 2
C25B_10 C 0.741(2) 0.3017(12) 0.3770(7) 0.096 Uani 0.2931 1 d D U P B 2
H25C_10 H 0.704214 0.303306 0.362999 0.115 Uiso 0.2931 1 calc R U P B 2
H25D_10 H 0.760811 0.276191 0.373443 0.115 Uiso 0.2931 1 calc R U P B 2
C26B_10 C 0.798(2) 0.3332(14) 0.3756(10) 0.115 Uani 0.2931 1 d D U P B 2
H26D_10 H 0.818972 0.330021 0.357602 0.173 Uiso 0.2931 1 calc R U P B 2
H26E_10 H 0.777772 0.358351 0.379025 0.173 Uiso 0.2931 1 calc R U P B 2
H26F_10 H 0.834185 0.331325 0.389434 0.173 Uiso 0.2931 1 calc R U P B 2
C27B_10 C 0.665(2) 0.0748(17) 0.4076(7) 0.124 Uani 0.2931 1 d D U P B 2
H27C_10 H 0.637226 0.065191 0.422283 0.149 Uiso 0.2931 1 calc R U P B 2
H27D_10 H 0.679335 0.101890 0.413681 0.149 Uiso 0.2931 1 calc R U P B 2
C28B_10 C 0.726(2) 0.0525(18) 0.4027(8) 0.138 Uani 0.2931 1 d D U P B 2
H28C_10 H 0.753951 0.062302 0.388170 0.166 Uiso 0.2931 1 calc R U P B 2
H28D_10 H 0.711498 0.025433 0.396339 0.166 Uiso 0.2931 1 calc R U P B 2
C29B_10 C 0.772(3) 0.0540(19) 0.4278(9) 0.149 Uani 0.2931 1 d D U P B 2
H29C_10 H 0.743601 0.045286 0.442561 0.178 Uiso 0.2931 1 calc R U P B 2
H29D_10 H 0.788430 0.080869 0.433639 0.178 Uiso 0.2931 1 calc R U P B 2
C30B_10 C 0.835(3) 0.0292(19) 0.4232(12) 0.163 Uani 0.2931 1 d D U P B 2
H30D_10 H 0.862568 0.031264 0.440044 0.245 Uiso 0.2931 1 calc R U P B 2
H30E_10 H 0.818815 0.002463 0.417771 0.245 Uiso 0.2931 1 calc R U P B 2
H30F_10 H 0.863659 0.038058 0.408846 0.245 Uiso 0.2931 1 calc R U P B 2
C31B_10 C 0.5539(11) 0.0027(6) 0.3729(10) 0.124 Uani 0.2931 1 d D U P B 2
H31C_10 H 0.592840 0.011270 0.385835 0.149 Uiso 0.2931 1 calc R U P B 2
H31D_10 H 0.573541 -0.001762 0.354466 0.149 Uiso 0.2931 1 calc R U P B 2
C32B_10 C 0.5220(10) -0.0334(8) 0.3797(12) 0.134 Uani 0.2931 1 d D U P B 2
H32C_10 H 0.534362 -0.035635 0.398748 0.160 Uiso 0.2931 1 calc R U P B 2
H32D_10 H 0.543190 -0.054820 0.368115 0.160 Uiso 0.2931 1 calc R U P B 2
C33B_10 C 0.445430 -0.038350 0.376390 0.139 Uani 0.2931 1 d D U P B 2
H33C_10 H 0.432966 -0.040278 0.356864 0.167 Uiso 0.2931 1 calc R U P B 2
H33D_10 H 0.423910 -0.015389 0.385859 0.167 Uiso 0.2931 1 calc R U P B 2
C34B_10 C 0.415530 -0.073530 0.387450 0.158 Uani 0.2931 1 d D U P B 2
H34D_10 H 0.364675 -0.075395 0.384763 0.236 Uiso 0.2931 1 calc R U P B 2
H34E_10 H 0.435800 -0.096446 0.377874 0.236 Uiso 0.2931 1 calc R U P B 2
H34F_10 H 0.426740 -0.071547 0.406880 0.236 Uiso 0.2931 1 calc R U P B 2
C35B_10 C 0.209010 0.063580 0.420960 0.063 Uani 0.2931 1 d D U P B 2
H35C_10 H 0.246346 0.063116 0.434803 0.075 Uiso 0.2931 1 calc R U P B 2
H35D_10 H 0.224028 0.049026 0.403741 0.075 Uiso 0.2931 1 calc R U P B 2
C36B_10 C 0.1422(12) 0.0456(5) 0.4301(4) 0.066 Uani 0.2931 1 d D U P B 2
H36C_10 H 0.133216 0.056442 0.449102 0.079 Uiso 0.2931 1 calc R U P B 2
H36D_10 H 0.102863 0.051722 0.418646 0.079 Uiso 0.2931 1 calc R U P B 2
C37B_10 C 0.1454(16) 0.0032(6) 0.4284(4) 0.069 Uani 0.2931 1 d D U P B 2
H37C_10 H 0.182628 -0.002832 0.440892 0.083 Uiso 0.2931 1 calc R U P B 2
H37D_10 H 0.158311 -0.007332 0.409708 0.083 Uiso 0.2931 1 calc R U P B 2
C38B_10 C 0.0779(18) -0.0161(9) 0.4353(9) 0.089 Uani 0.2931 1 d D U P B 2
H38D_10 H 0.083130 -0.043805 0.433844 0.134 Uiso 0.2931 1 calc R U P B 2
H38E_10 H 0.065393 -0.006264 0.453944 0.134 Uiso 0.2931 1 calc R U P B 2
H38F_10 H 0.041064 -0.010766 0.422744 0.134 Uiso 0.2931 1 calc R U P B 2
C39B_10 C 0.1439(15) 0.1682(15) 0.4531(9) 0.065 Uani 0.2931 1 d D U P B 2
H39C_10 H 0.149002 0.186461 0.470025 0.078 Uiso 0.2931 1 calc R U P B 2
H39D_10 H 0.160784 0.143247 0.456782 0.078 Uiso 0.2931 1 calc R U P B 2
C40B_10 C 0.0682(16) 0.163(2) 0.4443(9) 0.074 Uani 0.2931 1 d D U P B 2
H40C_10 H 0.055265 0.186428 0.436303 0.089 Uiso 0.2931 1 calc R U P B 2
H40D_10 H 0.062126 0.141077 0.430056 0.089 Uiso 0.2931 1 calc R U P B 2
C41B_10 C 0.0195(16) 0.1579(12) 0.4670(7) 0.083 Uani 0.2931 1 d D U P B 2
H41C_10 H 0.022391 0.181192 0.480571 0.099 Uiso 0.2931 1 calc R U P B 2
H41D_10 H 0.034752 0.136226 0.476097 0.099 Uiso 0.2931 1 calc R U P B 2
C42B_10 C -0.0561(15) 0.1497(13) 0.4574(8) 0.089 Uani 0.2931 1 d D U P B 2
H42D_10 H -0.085587 0.146331 0.473025 0.133 Uiso 0.2931 1 calc R U P B 2
H42E_10 H -0.071872 0.171318 0.448794 0.133 Uiso 0.2931 1 calc R U P B 2
H42F_10 H -0.059507 0.126337 0.444318 0.133 Uiso 0.2931 1 calc R U P B 2
O1A_10 O 0.2835(9) 0.2018(4) 0.5215(3) 0.048 Uani 0.2931 1 d D U P B 2
O2A_10 O 0.1659(11) 0.1634(6) 0.5348(3) 0.058 Uani 0.2931 1 d D U P B 2
O3A_10 O 0.1426(12) 0.0890(5) 0.5223(5) 0.070 Uani 0.2931 1 d D U P B 2
O4A_10 O 0.3988(15) -0.0173(5) 0.4687(5) 0.089 Uani 0.2931 1 d D U P B 2
O5A_10 O 0.5195(11) 0.0130(7) 0.4506(5) 0.088 Uani 0.2931 1 d D U P B 2
O6A_10 O 0.5975(10) 0.2049(7) 0.4784(5) 0.078 Uani 0.2931 1 d D U P B 2
O7A_10 O 0.4910(14) 0.2530(5) 0.4949(5) 0.059 Uani 0.2931 1 d D U P B 2
O1B_10 O 0.3742(9) 0.2638(6) 0.4124(4) 0.039 Uani 0.2931 1 d D U P B 2
O2B_10 O 0.4982(12) 0.3028(5) 0.4047(5) 0.049 Uani 0.2931 1 d D U P B 2
O3B_10 O 0.6100(11) 0.2673(8) 0.3870(6) 0.068 Uani 0.2931 1 d D U P B 2
O4B_10 O 0.6211(12) 0.0729(9) 0.3841(6) 0.108 Uani 0.2931 1 d D U P B 2
O5B_10 O 0.5058(15) 0.0317(6) 0.3738(6) 0.109 Uani 0.2931 1 d D U P B 2
O6B_10 O 0.1975(9) 0.1021(3) 0.4171(5) 0.063 Uani 0.2931 1 d D U P B 2
O7B_10 O 0.1845(16) 0.1821(10) 0.4324(14) 0.054 Uani 0.2931 1 d D U P B 2
S1A_10 S 0.5598(5) 0.1097(3) 0.46040(18) 0.063 Uani 0.2931 1 d D U P B 2
S2A_10 S 0.2691(6) 0.0348(3) 0.4890(2) 0.072 Uani 0.2931 1 d D U P B 2
S1B_10 S 0.3506(6) 0.0664(3) 0.40846(19) 0.064 Uani 0.2931 1 d D U P B 2
S2B_10 S 0.6146(6) 0.1665(3) 0.3817(3) 0.072 Uani 0.2931 1 d D U P B 2
Te1A_10 Te 0.33900(13) 0.23977(9) 0.49995(5) 0.056 Uani 0.2931 1 d D U P B 2
Te1B_10 Te 0.30078(12) 0.24833(8) 0.43988(5) 0.040 Uani 0.2931 1 d D U P B 2
O1AB_10 O 0.2624(7) 0.2283(5) 0.4748(3) 0.042 Uani 0.2931 1 d D U P B 2
O2AB_10 O 0.3744(8) 0.2608(6) 0.4653(3) 0.041 Uani 0.2931 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1A_1 C6A_1 1.366(7) . ?
C1A_1 C18A_1 1.376(7) . ?
C1A_1 C2A_1 1.418(7) . ?
C2A_1 C7A_1 1.395(7) . ?
C2A_1 C3A_1 1.403(7) . ?
C3A_1 C10A_1 1.409(7) . ?
C3A_1 C4A_1 1.455(6) . ?
C4A_1 C11A_1 1.397(7) . ?
C4A_1 C5A_1 1.408(6) . ?
C5A_1 C14A_1 1.391(7) . ?
C5A_1 C6A_1 1.401(7) . ?
C6A_1 C15A_1 1.387(7) . ?
C7A_1 C8A_1 1.387(7) . ?
C7A_1 S1A_1 1.802(7) . ?
C8A_1 O6A_1 1.361(9) . ?
C8A_1 C9A_1 1.409(7) . ?
C9A_1 O7A_1 1.380(9) . ?
C9A_1 C10A_1 1.400(7) . ?
C10A_1 Te1A_1 2.098(7) . ?
C11A_1 O1A_1 1.352(8) . ?
C11A_1 C12A_1 1.404(7) . ?
C12A_1 O2A_1 1.367(9) . ?
C12A_1 C13A_1 1.412(7) . ?
C13A_1 O3A_1 1.374(9) . ?
C13A_1 C14A_1 1.385(7) . ?
C14A_1 S2A_1 1.822(7) . ?
C15A_1 C16A_1 1.400(7) . ?
C15A_1 S2A_1 1.753(8) . ?
C16A_1 O4A_1 1.362(10) . ?
C16A_1 C17A_1 1.416(8) . ?
C17A_1 O5A_1 1.395(9) . ?
C17A_1 C18A_1 1.406(7) . ?
C18A_1 S1A_1 1.754(8) . ?
C19A_1 O2A_1 1.427(6) . ?
C19A_1 C20A_1 1.485(6) . ?
C19A_1 H19A_1 0.9900 . ?
C19A_1 H19B_1 0.9900 . ?
C20A_1 C21A_1 1.482(6) . ?
C20A_1 H20A_1 0.9900 . ?
C20A_1 H20B_1 0.9900 . ?
C21A_1 C22A_1 1.507(6) . ?
C21A_1 H21A_1 0.9900 . ?
C21A_1 H21B_1 0.9900 . ?
C22A_1 H22A_1 0.9800 . ?
C22A_1 H22B_1 0.9800 . ?
C22A_1 H22C_1 0.9800 . ?
C23A_1 O3A_1 1.413(6) . ?
C23A_1 C24A_1 1.456(6) . ?
C23A_1 H23A_1 0.9900 . ?
C23A_1 H23B_1 0.9900 . ?
C24A_1 C25A_1 1.479(7) . ?
C24A_1 H24A_1 0.9900 . ?
C24A_1 H24B_1 0.9900 . ?
C25A_1 C26A_1 1.513(7) . ?
C25A_1 H25A_1 0.9900 . ?
C25A_1 H25B_1 0.9900 . ?
C26A_1 H26A_1 0.9800 . ?
C26A_1 H26B_1 0.9800 . ?
C26A_1 H26C_1 0.9800 . ?
C27A_1 O4A_1 1.406(7) . ?
C27A_1 C28A_1 1.453(7) . ?
C27A_1 H27A_1 0.9900 . ?
C27A_1 H27B_1 0.9900 . ?
C28A_1 C29A_1 1.497(7) . ?
C28A_1 H28A_1 0.9900 . ?
C28A_1 H28B_1 0.9900 . ?
C29A_1 C30A_1 1.516(7) . ?
C29A_1 H29A_1 0.9900 . ?
C29A_1 H29B_1 0.9900 . ?
C30A_1 H30A_1 0.9800 . ?
C30A_1 H30B_1 0.9800 . ?
C30A_1 H30C_1 0.9800 . ?
C31A_1 O5A_1 1.419(6) . ?
C31A_1 C32A_1 1.481(7) . ?
C31A_1 H31A_1 0.9900 . ?
C31A_1 H31B_1 0.9900 . ?
C32A_1 C33A_1 1.487(7) . ?
C32A_1 H32A_1 0.9900 . ?
C32A_1 H32B_1 0.9900 . ?
C33A_1 C34A_1 1.514(7) . ?
C33A_1 H33A_1 0.9900 . ?
C33A_1 H33B_1 0.9900 . ?
C34A_1 H34A_1 0.9800 . ?
C34A_1 H34B_1 0.9800 . ?
C34A_1 H34C_1 0.9800 . ?
C35A_1 O6A_1 1.419(6) . ?
C35A_1 C36A_1 1.460(6) . ?
C35A_1 H35A_1 0.9900 . ?
C35A_1 H35B_1 0.9900 . ?
C36A_1 C37A_1 1.491(7) . ?
C36A_1 H36A_1 0.9900 . ?
C36A_1 H36B_1 0.9900 . ?
C37A_1 C38A_1 1.514(7) . ?
C37A_1 H37A_1 0.9900 . ?
C37A_1 H37B_1 0.9900 . ?
C38A_1 H38A_1 0.9800 . ?
C38A_1 H38B_1 0.9800 . ?
C38A_1 H38C_1 0.9800 . ?
C39A_1 O7A_1 1.442(6) . ?
C39A_1 C40A_1 1.471(6) . ?
C39A_1 H39A_1 0.9900 . ?
C39A_1 H39B_1 0.9900 . ?
C40A_1 C41A_1 1.489(7) . ?
C40A_1 H40A_1 0.9900 . ?
C40A_1 H40B_1 0.9900 . ?
C41A_1 C42A_1 1.511(7) . ?
C41A_1 H41A_1 0.9900 . ?
C41A_1 H41B_1 0.9900 . ?
C42A_1 H42A_1 0.9800 . ?
C42A_1 H42B_1 0.9800 . ?
C42A_1 H42C_1 0.9800 . ?
C1B_1 C6B_1 1.364(8) . ?
C1B_1 C18B_1 1.376(8) . ?
C1B_1 C2B_1 1.398(7) . ?
C2B_1 C7B_1 1.401(7) . ?
C2B_1 C3B_1 1.402(7) . ?
C3B_1 C10B_1 1.402(7) . ?
C3B_1 C4B_1 1.459(7) . ?
C4B_1 C11B_1 1.385(8) . ?
C4B_1 C5B_1 1.403(8) . ?
C5B_1 C14B_1 1.391(8) . ?
C5B_1 C6B_1 1.413(8) . ?
C6B_1 C15B_1 1.384(8) . ?
C7B_1 C8B_1 1.389(8) . ?
C7B_1 S1B_1 1.767(9) . ?
C8B_1 O6B_1 1.374(10) . ?
C8B_1 C9B_1 1.417(8) . ?
C9B_1 O7B_1 1.357(10) . ?
C9B_1 C10B_1 1.399(7) . ?
C10B_1 Te1B_1 2.100(8) . ?
C11B_1 O1B_1 1.371(11) . ?
C11B_1 C12B_1 1.405(8) . ?
C12B_1 O2B_1 1.368(12) . ?
C12B_1 C13B_1 1.419(8) . ?
C13B_1 O3B_1 1.341(10) . ?
C13B_1 C14B_1 1.390(8) . ?
C14B_1 S2B_1 1.794(11) . ?
C15B_1 C16B_1 1.392(9) . ?
C15B_1 S2B_1 1.779(11) . ?
C16B_1 O4B_1 1.351(13) . ?
C16B_1 C17B_1 1.404(9) . ?
C17B_1 O5B_1 1.353(13) . ?
C17B_1 C18B_1 1.425(8) . ?
C18B_1 S1B_1 1.784(9) . ?
C19B_1 O2B_1 1.426(7) . ?
C19B_1 C20B_1 1.480(7) . ?
C19B_1 H19C_1 0.9900 . ?
C19B_1 H19D_1 0.9900 . ?
C20B_1 C21B_1 1.486(7) . ?
C20B_1 H20C_1 0.9900 . ?
C20B_1 H20D_1 0.9900 . ?
C21B_1 C22B_1 1.512(7) . ?
C21B_1 H21C_1 0.9900 . ?
C21B_1 H21D_1 0.9900 . ?
C22B_1 H22D_1 0.9800 . ?
C22B_1 H22E_1 0.9800 . ?
C22B_1 H22F_1 0.9800 . ?
C23B_1 O3B_1 1.408(7) . ?
C23B_1 C24B_1 1.476(7) . ?
C23B_1 H23C_1 0.9900 . ?
C23B_1 H23D_1 0.9900 . ?
C24B_1 C25B_1 1.456(7) . ?
C24B_1 H24C_1 0.9900 . ?
C24B_1 H24D_1 0.9900 . ?
C25B_1 C26B_1 1.511(7) . ?
C25B_1 H25C_1 0.9900 . ?
C25B_1 H25D_1 0.9900 . ?
C26B_1 H26D_1 0.9800 . ?
C26B_1 H26E_1 0.9800 . ?
C26B_1 H26F_1 0.9800 . ?
C27B_1 O4B_1 1.401(7) . ?
C27B_1 C28B_1 1.461(7) . ?
C27B_1 H27C_1 0.9900 . ?
C27B_1 H27D_1 0.9900 . ?
C28B_1 C29B_1 1.489(7) . ?
C28B_1 H28C_1 0.9900 . ?
C28B_1 H28D_1 0.9900 . ?
C29B_1 C30B_1 1.516(7) . ?
C29B_1 H29C_1 0.9900 . ?
C29B_1 H29D_1 0.9900 . ?
C30B_1 H30D_1 0.9800 . ?
C30B_1 H30E_1 0.9800 . ?
C30B_1 H30F_1 0.9800 . ?
C31B_1 O5B_1 1.411(7) . ?
C31B_1 C32B_1 1.467(7) . ?
C31B_1 H31C_1 0.9900 . ?
C31B_1 H31D_1 0.9900 . ?
C32B_1 C33B_1 1.474(7) . ?
C32B_1 H32C_1 0.9900 . ?
C32B_1 H32D_1 0.9900 . ?
C33B_1 C34B_1 1.509(7) . ?
C33B_1 H33C_1 0.9900 . ?
C33B_1 H33D_1 0.9900 . ?
C34B_1 H34D_1 0.9800 . ?
C34B_1 H34E_1 0.9800 . ?
C34B_1 H34F_1 0.9800 . ?
C35B_1 O6B_1 1.392(7) . ?
C35B_1 C36B_1 1.474(7) . ?
C35B_1 H35C_1 0.9900 . ?
C35B_1 H35D_1 0.9900 . ?
C36B_1 C37B_1 1.470(7) . ?
C36B_1 H36C_1 0.9900 . ?
C36B_1 H36D_1 0.9900 . ?
C37B_1 C38B_1 1.518(7) . ?
C37B_1 H37C_1 0.9900 . ?
C37B_1 H37D_1 0.9900 . ?
C38B_1 H38D_1 0.9800 . ?
C38B_1 H38E_1 0.9800 . ?
C38B_1 H38F_1 0.9800 . ?
C39B_1 O7B_1 1.431(6) . ?
C39B_1 C40B_1 1.484(6) . ?
C39B_1 H39C_1 0.9900 . ?
C39B_1 H39D_1 0.9900 . ?
C40B_1 C41B_1 1.496(6) . ?
C40B_1 H40C_1 0.9900 . ?
C40B_1 H40D_1 0.9900 . ?
C41B_1 C42B_1 1.511(7) . ?
C41B_1 H41C_1 0.9900 . ?
C41B_1 H41D_1 0.9900 . ?
C42B_1 H42D_1 0.9800 . ?
C42B_1 H42E_1 0.9800 . ?
C42B_1 H42F_1 0.9800 . ?
O1A_1 Te1A_1 2.080(4) . ?
O1B_1 Te1B_1 2.074(5) . ?
Te1A_1 O1AB_1 1.907(5) . ?
Te1A_1 O2AB_1 2.078(4) . ?
Te1A_1 Te1B_1 3.1318(7) . ?
Te1B_1 O2AB_1 1.905(5) . ?
Te1B_1 O1AB_1 2.080(4) . ?
C1A_2 C6A_2 1.362(7) . ?
C1A_2 C18A_2 1.378(7) . ?
C1A_2 C2A_2 1.421(7) . ?
C2A_2 C7A_2 1.394(7) . ?
C2A_2 C3A_2 1.397(7) . ?
C3A_2 C10A_2 1.399(7) . ?
C3A_2 C4A_2 1.451(7) . ?
C4A_2 C11A_2 1.408(7) . ?
C4A_2 C5A_2 1.414(7) . ?
C5A_2 C14A_2 1.392(8) . ?
C5A_2 C6A_2 1.410(7) . ?
C6A_2 C15A_2 1.384(7) . ?
C7A_2 C8A_2 1.389(8) . ?
C7A_2 S1A_2 1.786(7) . ?
C8A_2 O6A_2 1.371(10) . ?
C8A_2 C9A_2 1.406(8) . ?
C9A_2 O7A_2 1.383(9) . ?
C9A_2 C10A_2 1.407(7) . ?
C10A_2 Te1A_2 2.083(7) . ?
C11A_2 O1A_2 1.352(8) . ?
C11A_2 C12A_2 1.402(7) . ?
C12A_2 O2A_2 1.389(9) . ?
C12A_2 C13A_2 1.417(8) . ?
C13A_2 O3A_2 1.371(10) . ?
C13A_2 C14A_2 1.386(8) . ?
C14A_2 S2A_2 1.817(8) . ?
C15A_2 C16A_2 1.405(8) . ?
C15A_2 S2A_2 1.768(8) . ?
C16A_2 O4A_2 1.390(9) . ?
C16A_2 C17A_2 1.412(8) . ?
C17A_2 O5A_2 1.374(9) . ?
C17A_2 C18A_2 1.403(8) . ?
C18A_2 S1A_2 1.769(8) . ?
C19A_2 O2A_2 1.433(6) . ?
C19A_2 C20A_2 1.480(6) . ?
C19A_2 H19A_2 0.9900 . ?
C19A_2 H19B_2 0.9900 . ?
C20A_2 C21A_2 1.491(6) . ?
C20A_2 H20A_2 0.9900 . ?
C20A_2 H20B_2 0.9900 . ?
C21A_2 C22A_2 1.508(6) . ?
C21A_2 H21A_2 0.9900 . ?
C21A_2 H21B_2 0.9900 . ?
C22A_2 H22A_2 0.9800 . ?
C22A_2 H22B_2 0.9800 . ?
C22A_2 H22C_2 0.9800 . ?
C23A_2 O3A_2 1.431(7) . ?
C23A_2 C24A_2 1.453(7) . ?
C23A_2 H23A_2 0.9900 . ?
C23A_2 H23B_2 0.9900 . ?
C24A_2 C25A_2 1.463(7) . ?
C24A_2 H24A_2 0.9900 . ?
C24A_2 H24B_2 0.9900 . ?
C25A_2 C26A_2 1.494(7) . ?
C25A_2 H25A_2 0.9900 . ?
C25A_2 H25B_2 0.9900 . ?
C26A_2 H26A_2 0.9800 . ?
C26A_2 H26B_2 0.9800 . ?
C26A_2 H26C_2 0.9800 . ?
C27A_2 O4A_2 1.425(7) . ?
C27A_2 C28A_2 1.475(7) . ?
C27A_2 H27A_2 0.9900 . ?
C27A_2 H27B_2 0.9900 . ?
C28A_2 C29A_2 1.487(7) . ?
C28A_2 H28A_2 0.9900 . ?
C28A_2 H28B_2 0.9900 . ?
C29A_2 C30A_2 1.501(7) . ?
C29A_2 H29A_2 0.9900 . ?
C29A_2 H29B_2 0.9900 . ?
C30A_2 H30A_2 0.9800 . ?
C30A_2 H30B_2 0.9800 . ?
C30A_2 H30C_2 0.9800 . ?
C31A_2 O5A_2 1.430(6) . ?
C31A_2 C32A_2 1.485(6) . ?
C31A_2 H31A_2 0.9900 . ?
C31A_2 H31B_2 0.9900 . ?
C32A_2 C33A_2 1.487(7) . ?
C32A_2 H32A_2 0.9900 . ?
C32A_2 H32B_2 0.9900 . ?
C33A_2 C34A_2 1.507(7) . ?
C33A_2 H33A_2 0.9900 . ?
C33A_2 H33B_2 0.9900 . ?
C34A_2 H34A_2 0.9800 . ?
C34A_2 H34B_2 0.9800 . ?
C34A_2 H34C_2 0.9800 . ?
C35A_2 O6A_2 1.404(7) . ?
C35A_2 C36A_2 1.476(7) . ?
C35A_2 H35A_2 0.9900 . ?
C35A_2 H35B_2 0.9900 . ?
C36A_2 C37A_2 1.466(7) . ?
C36A_2 H36A_2 0.9900 . ?
C36A_2 H36B_2 0.9900 . ?
C37A_2 C38A_2 1.494(7) . ?
C37A_2 H37A_2 0.9900 . ?
C37A_2 H37B_2 0.9900 . ?
C38A_2 H38A_2 0.9800 . ?
C38A_2 H38B_2 0.9800 . ?
C38A_2 H38C_2 0.9800 . ?
C39A_2 O7A_2 1.439(6) . ?
C39A_2 C40A_2 1.479(6) . ?
C39A_2 H39A_2 0.9900 . ?
C39A_2 H39B_2 0.9900 . ?
C40A_2 C41A_2 1.491(7) . ?
C40A_2 H40A_2 0.9900 . ?
C40A_2 H40B_2 0.9900 . ?
C41A_2 C42A_2 1.516(7) . ?
C41A_2 H41A_2 0.9900 . ?
C41A_2 H41B_2 0.9900 . ?
C42A_2 H42A_2 0.9800 . ?
C42A_2 H42B_2 0.9800 . ?
C42A_2 H42C_2 0.9800 . ?
C1B_2 C6B_2 1.359(7) . ?
C1B_2 C18B_2 1.378(7) . ?
C1B_2 C2B_2 1.419(7) . ?
C2B_2 C7B_2 1.388(7) . ?
C2B_2 C3B_2 1.400(7) . ?
C3B_2 C10B_2 1.402(7) . ?
C3B_2 C4B_2 1.448(7) . ?
C4B_2 C11B_2 1.401(7) . ?
C4B_2 C5B_2 1.409(7) . ?
C5B_2 C14B_2 1.393(7) . ?
C5B_2 C6B_2 1.403(7) . ?
C6B_2 C15B_2 1.388(7) . ?
C7B_2 C8B_2 1.394(7) . ?
C7B_2 S1B_2 1.793(7) . ?
C8B_2 O6B_2 1.358(8) . ?
C8B_2 C9B_2 1.414(7) . ?
C9B_2 O7B_2 1.379(8) . ?
C9B_2 C10B_2 1.403(7) . ?
C10B_2 Te1B_2 2.099(6) . ?
C11B_2 O1B_2 1.365(9) . ?
C11B_2 C12B_2 1.401(7) . ?
C12B_2 O2B_2 1.385(10) . ?
C12B_2 C13B_2 1.421(8) . ?
C13B_2 O3B_2 1.370(9) . ?
C13B_2 C14B_2 1.378(8) . ?
C14B_2 S2B_2 1.781(8) . ?
C15B_2 C16B_2 1.395(8) . ?
C15B_2 S2B_2 1.782(8) . ?
C16B_2 O4B_2 1.380(9) . ?
C16B_2 C17B_2 1.416(8) . ?
C17B_2 O5B_2 1.373(10) . ?
C17B_2 C18B_2 1.402(8) . ?
C18B_2 S1B_2 1.777(8) . ?
C19B_2 O2B_2 1.420(7) . ?
C19B_2 C20B_2 1.466(7) . ?
C19B_2 H19C_2 0.9900 . ?
C19B_2 H19D_2 0.9900 . ?
C20B_2 C21B_2 1.484(7) . ?
C20B_2 H20C_2 0.9900 . ?
C20B_2 H20D_2 0.9900 . ?
C21B_2 C22B_2 1.513(7) . ?
C21B_2 H21C_2 0.9900 . ?
C21B_2 H21D_2 0.9900 . ?
C22B_2 H22D_2 0.9800 . ?
C22B_2 H22E_2 0.9800 . ?
C22B_2 H22F_2 0.9800 . ?
C23B_2 O3B_2 1.412(6) . ?
C23B_2 C24B_2 1.477(7) . ?
C23B_2 H23C_2 0.9900 . ?
C23B_2 H23D_2 0.9900 . ?
C24B_2 C25B_2 1.480(7) . ?
C24B_2 H24C_2 0.9900 . ?
C24B_2 H24D_2 0.9900 . ?
C25B_2 C26B_2 1.506(7) . ?
C25B_2 H25C_2 0.9900 . ?
C25B_2 H25D_2 0.9900 . ?
C26B_2 H26D_2 0.9800 . ?
C26B_2 H26E_2 0.9800 . ?
C26B_2 H26F_2 0.9800 . ?
C27B_2 O4B_2 1.415(7) . ?
C27B_2 C28B_2 1.473(7) . ?
C27B_2 H27C_2 0.9900 . ?
C27B_2 H27D_2 0.9900 . ?
C28B_2 C29B_2 1.467(7) . ?
C28B_2 H28C_2 0.9900 . ?
C28B_2 H28D_2 0.9900 . ?
C29B_2 C30B_2 1.508(7) . ?
C29B_2 H29C_2 0.9900 . ?
C29B_2 H29D_2 0.9900 . ?
C30B_2 H30D_2 0.9800 . ?
C30B_2 H30E_2 0.9800 . ?
C30B_2 H30F_2 0.9800 . ?
C31B_2 O5B_2 1.392(7) . ?
C31B_2 C32B_2 1.458(7) . ?
C31B_2 H31C_2 0.9900 . ?
C31B_2 H31D_2 0.9900 . ?
C32B_2 C33B_2 1.458(7) . ?
C32B_2 H32C_2 0.9900 . ?
C32B_2 H32D_2 0.9900 . ?
C33B_2 C34B_2 1.514(7) . ?
C33B_2 H33C_2 0.9900 . ?
C33B_2 H33D_2 0.9900 . ?
C34B_2 H34D_2 0.9800 . ?
C34B_2 H34E_2 0.9800 . ?
C34B_2 H34F_2 0.9800 . ?
C35B_2 O6B_2 1.414(6) . ?
C35B_2 C36B_2 1.458(6) . ?
C35B_2 H35C_2 0.9900 . ?
C35B_2 H35D_2 0.9900 . ?
C36B_2 C37B_2 1.493(6) . ?
C36B_2 H36C_2 0.9900 . ?
C36B_2 H36D_2 0.9900 . ?
C37B_2 C38B_2 1.509(7) . ?
C37B_2 H37C_2 0.9900 . ?
C37B_2 H37D_2 0.9900 . ?
C38B_2 H38D_2 0.9800 . ?
C38B_2 H38E_2 0.9800 . ?
C38B_2 H38F_2 0.9800 . ?
C39B_2 O7B_2 1.431(6) . ?
C39B_2 C40B_2 1.482(6) . ?
C39B_2 H39C_2 0.9900 . ?
C39B_2 H39D_2 0.9900 . ?
C40B_2 C41B_2 1.488(6) . ?
C40B_2 H40C_2 0.9900 . ?
C40B_2 H40D_2 0.9900 . ?
C41B_2 C42B_2 1.508(7) . ?
C41B_2 H41C_2 0.9900 . ?
C41B_2 H41D_2 0.9900 . ?
C42B_2 H42D_2 0.9800 . ?
C42B_2 H42E_2 0.9800 . ?
C42B_2 H42F_2 0.9800 . ?
O1A_2 Te1A_2 2.087(4) . ?
O1B_2 Te1B_2 2.061(4) . ?
Te1A_2 O1AB_2 1.901(4) . ?
Te1A_2 O2AB_2 2.064(4) . ?
Te1A_2 Te1B_2 3.1370(7) . ?
Te1B_2 O2AB_2 1.909(5) . ?
Te1B_2 O1AB_2 2.108(4) . ?
C1A_3 C18A_3 1.373(10) . ?
C1A_3 C6A_3 1.376(10) . ?
C1A_3 C2A_3 1.425(9) . ?
C2A_3 C7A_3 1.391(10) . ?
C2A_3 C3A_3 1.396(9) . ?
C3A_3 C10A_3 1.392(9) . ?
C3A_3 C4A_3 1.454(9) . ?
C4A_3 C11A_3 1.385(10) . ?
C4A_3 C5A_3 1.419(9) . ?
C5A_3 C6A_3 1.394(10) . ?
C5A_3 C14A_3 1.403(10) . ?
C6A_3 C15A_3 1.386(10) . ?
C7A_3 C8A_3 1.382(10) . ?
C7A_3 S1A_3 1.795(8) . ?
C8A_3 O6A_3 1.344(10) . ?
C8A_3 C9A_3 1.429(9) . ?
C9A_3 O7A_3 1.386(9) . ?
C9A_3 C10A_3 1.394(9) . ?
C10A_3 Te1A_3 2.104(7) . ?
C11A_3 O1A_3 1.366(10) . ?
C11A_3 C12A_3 1.393(10) . ?
C12A_3 O2A_3 1.371(12) . ?
C12A_3 C13A_3 1.399(11) . ?
C13A_3 O3A_3 1.379(13) . ?
C13A_3 C14A_3 1.379(12) . ?
C14A_3 S2A_3 1.803(10) . ?
C15A_3 C16A_3 1.382(12) . ?
C15A_3 S2A_3 1.748(12) . ?
C16A_3 O4A_3 1.389(12) . ?
C16A_3 C17A_3 1.418(13) . ?
C17A_3 O5A_3 1.360(12) . ?
C17A_3 C18A_3 1.405(11) . ?
C18A_3 S1A_3 1.789(11) . ?
C19A_3 O2A_3 1.437(7) . ?
C19A_3 C20A_3 1.476(6) . ?
C19A_3 H19A_3 0.9900 . ?
C19A_3 H19B_3 0.9900 . ?
C20A_3 C21A_3 1.488(6) . ?
C20A_3 H20A_3 0.9900 . ?
C20A_3 H20B_3 0.9900 . ?
C21A_3 C22A_3 1.511(7) . ?
C21A_3 H21A_3 0.9900 . ?
C21A_3 H21B_3 0.9900 . ?
C22A_3 H22A_3 0.9800 . ?
C22A_3 H22B_3 0.9800 . ?
C22A_3 H22C_3 0.9800 . ?
C23A_3 O3A_3 1.404(7) . ?
C23A_3 C24A_3 1.459(6) . ?
C23A_3 H23A_3 0.9900 . ?
C23A_3 H23B_3 0.9900 . ?
C24A_3 C25A_3 1.470(7) . ?
C24A_3 H24A_3 0.9900 . ?
C24A_3 H24B_3 0.9900 . ?
C25A_3 C26A_3 1.519(7) . ?
C25A_3 H25A_3 0.9900 . ?
C25A_3 H25B_3 0.9900 . ?
C26A_3 H26A_3 0.9800 . ?
C26A_3 H26B_3 0.9800 . ?
C26A_3 H26C_3 0.9800 . ?
C27A_3 O4A_3 1.428(6) . ?
C27A_3 C28A_3 1.474(6) . ?
C27A_3 H27A_3 0.9900 . ?
C27A_3 H27B_3 0.9900 . ?
C28A_3 C29A_3 1.473(7) . ?
C28A_3 H28A_3 0.9900 . ?
C28A_3 H28B_3 0.9900 . ?
C29A_3 C30A_3 1.519(7) . ?
C29A_3 H29A_3 0.9900 . ?
C29A_3 H29B_3 0.9900 . ?
C30A_3 H30A_3 0.9800 . ?
C30A_3 H30B_3 0.9800 . ?
C30A_3 H30C_3 0.9800 . ?
C31A_3 O5A_3 1.410(7) . ?
C31A_3 C32A_3 1.465(6) . ?
C31A_3 H31A_3 0.9900 . ?
C31A_3 H31B_3 0.9900 . ?
C32A_3 C33A_3 1.477(7) . ?
C32A_3 H32A_3 0.9900 . ?
C32A_3 H32B_3 0.9900 . ?
C33A_3 C34A_3 1.516(7) . ?
C33A_3 H33A_3 0.9900 . ?
C33A_3 H33B_3 0.9900 . ?
C34A_3 H34A_3 0.9800 . ?
C34A_3 H34B_3 0.9800 . ?
C34A_3 H34C_3 0.9800 . ?
C35A_3 O6A_3 1.419(6) . ?
C35A_3 C36A_3 1.452(7) . ?
C35A_3 H35A_3 0.9900 . ?
C35A_3 H35B_3 0.9900 . ?
C36A_3 C37A_3 1.492(7) . ?
C36A_3 H36A_3 0.9900 . ?
C36A_3 H36B_3 0.9900 . ?
C37A_3 C38A_3 1.508(7) . ?
C37A_3 H37A_3 0.9900 . ?
C37A_3 H37B_3 0.9900 . ?
C38A_3 H38A_3 0.9800 . ?
C38A_3 H38B_3 0.9800 . ?
C38A_3 H38C_3 0.9800 . ?
C39A_3 O7A_3 1.436(6) . ?
C39A_3 C40A_3 1.481(6) . ?
C39A_3 H39A_3 0.9900 . ?
C39A_3 H39B_3 0.9900 . ?
C40A_3 C41A_3 1.494(6) . ?
C40A_3 H40A_3 0.9900 . ?
C40A_3 H40B_3 0.9900 . ?
C41A_3 C42A_3 1.515(7) . ?
C41A_3 H41A_3 0.9900 . ?
C41A_3 H41B_3 0.9900 . ?
C42A_3 H42A_3 0.9800 . ?
C42A_3 H42B_3 0.9800 . ?
C42A_3 H42C_3 0.9800 . ?
C1B_3 C6B_3 1.367(11) . ?
C1B_3 C18B_3 1.383(10) . ?
C1B_3 C2B_3 1.401(10) . ?
C2B_3 C7B_3 1.398(10) . ?
C2B_3 C3B_3 1.404(9) . ?
C3B_3 C10B_3 1.397(9) . ?
C3B_3 C4B_3 1.457(9) . ?
C4B_3 C11B_3 1.387(9) . ?
C4B_3 C5B_3 1.407(9) . ?
C5B_3 C14B_3 1.385(10) . ?
C5B_3 C6B_3 1.418(10) . ?
C6B_3 C15B_3 1.380(10) . ?
C7B_3 C8B_3 1.404(11) . ?
C7B_3 S1B_3 1.798(8) . ?
C8B_3 O6B_3 1.358(11) . ?
C8B_3 C9B_3 1.415(10) . ?
C9B_3 O7B_3 1.380(10) . ?
C9B_3 C10B_3 1.385(10) . ?
C10B_3 Te1B_3 2.111(7) . ?
C11B_3 O1B_3 1.342(9) . ?
C11B_3 C12B_3 1.400(10) . ?
C12B_3 O2B_3 1.392(10) . ?
C12B_3 C13B_3 1.416(10) . ?
C13B_3 O3B_3 1.377(12) . ?
C13B_3 C14B_3 1.394(11) . ?
C14B_3 S2B_3 1.812(9) . ?
C15B_3 C16B_3 1.381(11) . ?
C15B_3 S2B_3 1.763(11) . ?
C16B_3 O4B_3 1.382(12) . ?
C16B_3 C17B_3 1.427(13) . ?
C17B_3 O5B_3 1.392(12) . ?
C17B_3 C18B_3 1.407(11) . ?
C18B_3 S1B_3 1.739(11) . ?
C19B_3 O2B_3 1.434(6) . ?
C19B_3 C20B_3 1.496(7) . ?
C19B_3 H19C_3 0.9900 . ?
C19B_3 H19D_3 0.9900 . ?
C20B_3 C21B_3 1.478(7) . ?
C20B_3 H20C_3 0.9900 . ?
C20B_3 H20D_3 0.9900 . ?
C21B_3 C22B_3 1.500(7) . ?
C21B_3 H21C_3 0.9900 . ?
C21B_3 H21D_3 0.9900 . ?
C22B_3 H22D_3 0.9800 . ?
C22B_3 H22E_3 0.9800 . ?
C22B_3 H22F_3 0.9800 . ?
C23B_3 O3B_3 1.405(7) . ?
C23B_3 C24B_3 1.477(7) . ?
C23B_3 H23C_3 0.9900 . ?
C23B_3 H23D_3 0.9900 . ?
C24B_3 C25B_3 1.485(7) . ?
C24B_3 H24C_3 0.9900 . ?
C24B_3 H24D_3 0.9900 . ?
C25B_3 C26B_3 1.509(7) . ?
C25B_3 H25C_3 0.9900 . ?
C25B_3 H25D_3 0.9900 . ?
C26B_3 H26D_3 0.9800 . ?
C26B_3 H26E_3 0.9800 . ?
C26B_3 H26F_3 0.9800 . ?
C27B_3 O4B_3 1.410(7) . ?
C27B_3 C28B_3 1.456(7) . ?
C27B_3 H27C_3 0.9900 . ?
C27B_3 H27D_3 0.9900 . ?
C28B_3 C27D_3 1.445(14) . ?
C28B_3 C29B_3 1.471(7) . ?
C28B_3 H28C_3 0.9900 . ?
C28B_3 H28D_3 0.9900 . ?
C28B_3 H28E_3 0.9900 . ?
C28B_3 H28F_3 0.9900 . ?
C29B_3 C30B_3 1.521(7) . ?
C29B_3 H29C_3 0.9900 . ?
C29B_3 H29D_3 0.9900 . ?
C30B_3 H30D_3 0.9800 . ?
C30B_3 H30E_3 0.9800 . ?
C30B_3 H30F_3 0.9800 . ?
C31B_3 O5B_3 1.439(6) . ?
C31B_3 C32B_3 1.477(7) . ?
C31B_3 H31C_3 0.9900 . ?
C31B_3 H31D_3 0.9900 . ?
C32B_3 C33B_3 1.487(7) . ?
C32B_3 H32C_3 0.9900 . ?
C32B_3 H32D_3 0.9900 . ?
C33B_3 C34B_3 1.510(7) . ?
C33B_3 H33C_3 0.9900 . ?
C33B_3 H33D_3 0.9900 . ?
C34B_3 H34D_3 0.9800 . ?
C34B_3 H34E_3 0.9800 . ?
C34B_3 H34F_3 0.9800 . ?
C35B_3 O6B_3 1.398(7) . ?
C35B_3 C36B_3 1.443(7) . ?
C35B_3 H35C_3 0.9900 . ?
C35B_3 H35D_3 0.9900 . ?
C36B_3 C37B_3 1.485(7) . ?
C36B_3 H36C_3 0.9900 . ?
C36B_3 H36D_3 0.9900 . ?
C37B_3 C38B_3 1.514(7) . ?
C37B_3 H37C_3 0.9900 . ?
C37B_3 H37D_3 0.9900 . ?
C38B_3 H38D_3 0.9800 . ?
C38B_3 H38E_3 0.9800 . ?
C38B_3 H38F_3 0.9800 . ?
C39B_3 O7B_3 1.424(7) . ?
C39B_3 C40B_3 1.464(7) . ?
C39B_3 H39C_3 0.9900 . ?
C39B_3 H39D_3 0.9900 . ?
C40B_3 C41B_3 1.471(7) . ?
C40B_3 H40C_3 0.9900 . ?
C40B_3 H40D_3 0.9900 . ?
C41B_3 C42B_3 1.506(7) . ?
C41B_3 H41C_3 0.9900 . ?
C41B_3 H41D_3 0.9900 . ?
C42B_3 H42D_3 0.9800 . ?
C42B_3 H42E_3 0.9800 . ?
C42B_3 H42F_3 0.9800 . ?
O1A_3 Te1A_3 2.054(5) . ?
O1B_3 Te1B_3 2.088(5) . ?
O4B_3 C27D_3 1.387(13) . ?
Te1A_3 O1AB_3 1.907(5) . ?
Te1A_3 O2AB_3 2.103(4) . ?
Te1A_3 Te1B_3 3.1377(7) . ?
Te1B_3 O2AB_3 1.907(5) . ?
Te1B_3 O1AB_3 2.065(5) . ?
C27D_3 H27E_3 0.9900 . ?
C27D_3 H27F_3 0.9900 . ?
C1A_4 C18A_4 1.376(10) . ?
C1A_4 C6A_4 1.380(10) . ?
C1A_4 C2A_4 1.421(9) . ?
C2A_4 C3A_4 1.382(9) . ?
C2A_4 C7A_4 1.409(9) . ?
C3A_4 C10A_4 1.405(9) . ?
C3A_4 C4A_4 1.462(9) . ?
C4A_4 C11A_4 1.392(9) . ?
C4A_4 C5A_4 1.400(9) . ?
C5A_4 C14A_4 1.400(10) . ?
C5A_4 C6A_4 1.412(10) . ?
C6A_4 C15A_4 1.377(10) . ?
C7A_4 C8A_4 1.383(10) . ?
C7A_4 S1A_4 1.792(8) . ?
C8A_4 O6A_4 1.370(10) . ?
C8A_4 C9A_4 1.421(10) . ?
C9A_4 O7A_4 1.360(9) . ?
C9A_4 C10A_4 1.404(9) . ?
C10A_4 Te1A_4 2.081(8) . ?
C11A_4 O1A_4 1.359(10) . ?
C11A_4 C12A_4 1.410(10) . ?
C12A_4 O2A_4 1.378(11) . ?
C12A_4 C13A_4 1.405(11) . ?
C13A_4 C14A_4 1.377(11) . ?
C13A_4 O3A_4 1.379(10) . ?
C14A_4 S2A_4 1.800(9) . ?
C15A_4 C16A_4 1.389(11) . ?
C15A_4 S2A_4 1.773(10) . ?
C16A_4 O4A_4 1.380(11) . ?
C16A_4 C17A_4 1.412(12) . ?
C17A_4 O5A_4 1.386(12) . ?
C17A_4 C18A_4 1.415(10) . ?
C18A_4 S1A_4 1.767(9) . ?
C19A_4 O2A_4 1.428(7) . ?
C19A_4 C20A_4 1.481(6) . ?
C19A_4 H19A_4 0.9900 . ?
C19A_4 H19B_4 0.9900 . ?
C20A_4 C21A_4 1.481(6) . ?
C20A_4 H20A_4 0.9900 . ?
C20A_4 H20B_4 0.9900 . ?
C21A_4 C22A_4 1.501(6) . ?
C21A_4 H21A_4 0.9900 . ?
C21A_4 H21B_4 0.9900 . ?
C22A_4 H22A_4 0.9800 . ?
C22A_4 H22B_4 0.9800 . ?
C22A_4 H22C_4 0.9800 . ?
C23A_4 O3A_4 1.413(7) . ?
C23A_4 C24A_4 1.466(7) . ?
C23A_4 H23A_4 0.9900 . ?
C23A_4 H23B_4 0.9900 . ?
C24A_4 C25A_4 1.474(7) . ?
C24A_4 H24A_4 0.9900 . ?
C24A_4 H24B_4 0.9900 . ?
C25A_4 C26A_4 1.517(7) . ?
C25A_4 H25A_4 0.9900 . ?
C25A_4 H25B_4 0.9900 . ?
C26A_4 H26A_4 0.9800 . ?
C26A_4 H26B_4 0.9800 . ?
C26A_4 H26C_4 0.9800 . ?
C27A_4 O4A_4 1.411(7) . ?
C27A_4 C28A_4 1.463(7) . ?
C27A_4 H27A_4 0.9900 . ?
C27A_4 H27B_4 0.9900 . ?
C28A_4 C29A_4 1.475(7) . ?
C28A_4 H28A_4 0.9900 . ?
C28A_4 H28B_4 0.9900 . ?
C29A_4 C30A_4 1.504(7) . ?
C29A_4 H29A_4 0.9900 . ?
C29A_4 H29B_4 0.9900 . ?
C30A_4 H30A_4 0.9800 . ?
C30A_4 H30B_4 0.9800 . ?
C30A_4 H30C_4 0.9800 . ?
C31A_4 O5A_4 1.390(7) . ?
C31A_4 C32A_4 1.458(7) . ?
C31A_4 H31A_4 0.9900 . ?
C31A_4 H31B_4 0.9900 . ?
C32A_4 C33A_4 1.464(7) . ?
C32A_4 H32A_4 0.9900 . ?
C32A_4 H32B_4 0.9900 . ?
C33A_4 C34A_4 1.514(7) . ?
C33A_4 H33A_4 0.9900 . ?
C33A_4 H33B_4 0.9900 . ?
C34A_4 H34A_4 0.9800 . ?
C34A_4 H34B_4 0.9800 . ?
C34A_4 H34C_4 0.9800 . ?
C35A_4 O6A_4 1.412(6) . ?
C35A_4 C36A_4 1.474(6) . ?
C35A_4 H35A_4 0.9900 . ?
C35A_4 H35B_4 0.9900 . ?
C36A_4 C37A_4 1.488(7) . ?
C36A_4 H36A_4 0.9900 . ?
C36A_4 H36B_4 0.9900 . ?
C37A_4 C38A_4 1.518(7) . ?
C37A_4 H37A_4 0.9900 . ?
C37A_4 H37B_4 0.9900 . ?
C38A_4 H38A_4 0.9800 . ?
C38A_4 H38B_4 0.9800 . ?
C38A_4 H38C_4 0.9800 . ?
C39A_4 O7A_4 1.435(6) . ?
C39A_4 C40A_4 1.479(6) . ?
C39A_4 H39A_4 0.9900 . ?
C39A_4 H39B_4 0.9900 . ?
C40A_4 C41A_4 1.494(6) . ?
C40A_4 H40A_4 0.9900 . ?
C40A_4 H40B_4 0.9900 . ?
C41A_4 C42A_4 1.514(7) . ?
C41A_4 H41A_4 0.9900 . ?
C41A_4 H41B_4 0.9900 . ?
C42A_4 H42A_4 0.9800 . ?
C42A_4 H42B_4 0.9800 . ?
C42A_4 H42C_4 0.9800 . ?
C1B_4 C6B_4 1.369(9) . ?
C1B_4 C18B_4 1.383(9) . ?
C1B_4 C2B_4 1.404(9) . ?
C2B_4 C7B_4 1.400(9) . ?
C2B_4 C3B_4 1.410(9) . ?
C3B_4 C10B_4 1.391(9) . ?
C3B_4 C4B_4 1.460(9) . ?
C4B_4 C11B_4 1.399(9) . ?
C4B_4 C5B_4 1.402(9) . ?
C5B_4 C6B_4 1.405(9) . ?
C5B_4 C14B_4 1.409(9) . ?
C6B_4 C15B_4 1.378(10) . ?
C7B_4 C8B_4 1.397(10) . ?
C7B_4 S1B_4 1.787(8) . ?
C8B_4 O6B_4 1.359(10) . ?
C8B_4 C9B_4 1.429(10) . ?
C9B_4 O7B_4 1.378(10) . ?
C9B_4 C10B_4 1.395(9) . ?
C10B_4 Te1B_4 2.080(8) . ?
C11B_4 O1B_4 1.369(9) . ?
C11B_4 C12B_4 1.410(9) . ?
C12B_4 O2B_4 1.381(9) . ?
C12B_4 C13B_4 1.411(10) . ?
C13B_4 O3B_4 1.366(9) . ?
C13B_4 C14B_4 1.381(9) . ?
C14B_4 S2B_4 1.815(8) . ?
C15B_4 C16B_4 1.397(10) . ?
C15B_4 S2B_4 1.753(9) . ?
C16B_4 O4B_4 1.368(11) . ?
C16B_4 C17B_4 1.423(11) . ?
C17B_4 O5B_4 1.378(10) . ?
C17B_4 C18B_4 1.406(11) . ?
C18B_4 S1B_4 1.759(9) . ?
C19B_4 O2B_4 1.419(6) . ?
C19B_4 C20B_4 1.481(6) . ?
C19B_4 H19C_4 0.9900 . ?
C19B_4 H19D_4 0.9900 . ?
C20B_4 C21B_4 1.476(7) . ?
C20B_4 H20C_4 0.9900 . ?
C20B_4 H20D_4 0.9900 . ?
C21B_4 C22B_4 1.511(7) . ?
C21B_4 H21C_4 0.9900 . ?
C21B_4 H21D_4 0.9900 . ?
C22B_4 H22D_4 0.9800 . ?
C22B_4 H22E_4 0.9800 . ?
C22B_4 H22F_4 0.9800 . ?
C23B_4 O3B_4 1.407(6) . ?
C23B_4 C24B_4 1.461(6) . ?
C23B_4 H23C_4 0.9900 . ?
C23B_4 H23D_4 0.9900 . ?
C24B_4 C25B_4 1.479(7) . ?
C24B_4 H24C_4 0.9900 . ?
C24B_4 H24D_4 0.9900 . ?
C25B_4 C26B_4 1.516(7) . ?
C25B_4 H25C_4 0.9900 . ?
C25B_4 H25D_4 0.9900 . ?
C26B_4 H26D_4 0.9800 . ?
C26B_4 H26E_4 0.9800 . ?
C26B_4 H26F_4 0.9800 . ?
C27B_4 O4B_4 1.398(7) . ?
C27B_4 C28B_4 1.446(7) . ?
C27B_4 H27C_4 0.9900 . ?
C27B_4 H27D_4 0.9900 . ?
C28B_4 C29B_4 1.481(7) . ?
C28B_4 H28C_4 0.9900 . ?
C28B_4 H28D_4 0.9900 . ?
C29B_4 C30B_4 1.508(7) . ?
C29B_4 H29C_4 0.9900 . ?
C29B_4 H29D_4 0.9900 . ?
C30B_4 H30D_4 0.9800 . ?
C30B_4 H30E_4 0.9800 . ?
C30B_4 H30F_4 0.9800 . ?
C31B_4 O5B_4 1.403(7) . ?
C31B_4 C32B_4 1.479(7) . ?
C31B_4 H31C_4 0.9900 . ?
C31B_4 H31D_4 0.9900 . ?
C32B_4 C33B_4 1.490(7) . ?
C32B_4 H32C_4 0.9900 . ?
C32B_4 H32D_4 0.9900 . ?
C33B_4 C34B_4 1.498(7) . ?
C33B_4 H33C_4 0.9900 . ?
C33B_4 H33D_4 0.9900 . ?
C34B_4 H34D_4 0.9800 . ?
C34B_4 H34E_4 0.9800 . ?
C34B_4 H34F_4 0.9800 . ?
C35B_4 O6B_4 1.410(6) . ?
C35B_4 C36B_4 1.458(7) . ?
C35B_4 H35C_4 0.9900 . ?
C35B_4 H35D_4 0.9900 . ?
C36B_4 C37B_4 1.483(7) . ?
C36B_4 H36C_4 0.9900 . ?
C36B_4 H36D_4 0.9900 . ?
C37B_4 C38B_4 1.516(7) . ?
C37B_4 H37C_4 0.9900 . ?
C37B_4 H37D_4 0.9900 . ?
C38B_4 H38D_4 0.9800 . ?
C38B_4 H38E_4 0.9800 . ?
C38B_4 H38F_4 0.9800 . ?
C39B_4 O7B_4 1.427(6) . ?
C39B_4 C40B_4 1.467(7) . ?
C39B_4 H39C_4 0.9900 . ?
C39B_4 H39D_4 0.9900 . ?
C40B_4 C41B_4 1.494(7) . ?
C40B_4 H40C_4 0.9900 . ?
C40B_4 H40D_4 0.9900 . ?
C41B_4 C42B_4 1.511(7) . ?
C41B_4 H41C_4 0.9900 . ?
C41B_4 H41D_4 0.9900 . ?
C42B_4 H42D_4 0.9800 . ?
C42B_4 H42E_4 0.9800 . ?
C42B_4 H42F_4 0.9800 . ?
O1A_4 Te1A_4 2.061(5) . ?
O1B_4 Te1B_4 2.078(5) . ?
Te1A_4 O1AB_4 1.909(5) . ?
Te1A_4 O2AB_4 2.076(5) . ?
Te1A_4 Te1B_4 3.1218(7) . ?
Te1B_4 O2AB_4 1.909(5) . ?
Te1B_4 O1AB_4 2.076(5) . ?
C1A_5 C18A_5 1.370(9) . ?
C1A_5 C6A_5 1.371(9) . ?
C1A_5 C2A_5 1.415(9) . ?
C2A_5 C7A_5 1.396(9) . ?
C2A_5 C3A_5 1.396(9) . ?
C3A_5 C10A_5 1.394(9) . ?
C3A_5 C4A_5 1.463(8) . ?
C4A_5 C11A_5 1.392(9) . ?
C4A_5 C5A_5 1.406(9) . ?
C5A_5 C14A_5 1.391(9) . ?
C5A_5 C6A_5 1.418(9) . ?
C6A_5 C15A_5 1.384(9) . ?
C7A_5 C8A_5 1.384(9) . ?
C7A_5 S1A_5 1.804(8) . ?
C8A_5 O6A_5 1.364(9) . ?
C8A_5 C9A_5 1.420(9) . ?
C9A_5 O7A_5 1.348(9) . ?
C9A_5 C10A_5 1.400(9) . ?
C10A_5 Te1A_5 2.090(7) . ?
C11A_5 O1A_5 1.354(9) . ?
C11A_5 C12A_5 1.407(9) . ?
C12A_5 O2A_5 1.387(9) . ?
C12A_5 C13A_5 1.404(10) . ?
C13A_5 O3A_5 1.364(10) . ?
C13A_5 C14A_5 1.390(10) . ?
C14A_5 S2A_5 1.797(8) . ?
C15A_5 C16A_5 1.394(10) . ?
C15A_5 S2A_5 1.781(9) . ?
C16A_5 O4A_5 1.394(10) . ?
C16A_5 C17A_5 1.406(11) . ?
C17A_5 O5A_5 1.393(10) . ?
C17A_5 C18A_5 1.402(10) . ?
C18A_5 S1A_5 1.768(9) . ?
C19A_5 O2A_5 1.432(6) . ?
C19A_5 C20A_5 1.495(6) . ?
C19A_5 H19A_5 0.9900 . ?
C19A_5 H19B_5 0.9900 . ?
C20A_5 C21A_5 1.483(6) . ?
C20A_5 H20A_5 0.9900 . ?
C20A_5 H20B_5 0.9900 . ?
C21A_5 C22A_5 1.512(6) . ?
C21A_5 H21A_5 0.9900 . ?
C21A_5 H21B_5 0.9900 . ?
C22A_5 H22A_5 0.9800 . ?
C22A_5 H22B_5 0.9800 . ?
C22A_5 H22C_5 0.9800 . ?
C23A_5 O3A_5 1.441(7) . ?
C23A_5 C24A_5 1.485(7) . ?
C23A_5 H23A_5 0.9900 . ?
C23A_5 H23B_5 0.9900 . ?
C24A_5 C25A_5 1.484(7) . ?
C24A_5 H24A_5 0.9900 . ?
C24A_5 H24B_5 0.9900 . ?
C25A_5 C26A_5 1.524(7) . ?
C25A_5 H25A_5 0.9900 . ?
C25A_5 H25B_5 0.9900 . ?
C26A_5 H26A_5 0.9800 . ?
C26A_5 H26B_5 0.9800 . ?
C26A_5 H26C_5 0.9800 . ?
C27A_5 O4A_5 1.424(7) . ?
C27A_5 C28A_5 1.464(7) . ?
C27A_5 H27A_5 0.9900 . ?
C27A_5 H27B_5 0.9900 . ?
C28A_5 C29A_5 1.467(7) . ?
C28A_5 H28A_5 0.9900 . ?
C28A_5 H28B_5 0.9900 . ?
C29A_5 C30A_5 1.515(7) . ?
C29A_5 H29A_5 0.9900 . ?
C29A_5 H29B_5 0.9900 . ?
C30A_5 H30A_5 0.9800 . ?
C30A_5 H30B_5 0.9800 . ?
C30A_5 H30C_5 0.9800 . ?
C31A_5 O5A_5 1.418(7) . ?
C31A_5 C32A_5 1.481(7) . ?
C31A_5 H31A_5 0.9900 . ?
C31A_5 H31B_5 0.9900 . ?
C32A_5 C33A_5 1.487(7) . ?
C32A_5 H32A_5 0.9900 . ?
C32A_5 H32B_5 0.9900 . ?
C33A_5 C34A_5 1.515(7) . ?
C33A_5 H33A_5 0.9900 . ?
C33A_5 H33B_5 0.9900 . ?
C34A_5 H34A_5 0.9800 . ?
C34A_5 H34B_5 0.9800 . ?
C34A_5 H34C_5 0.9800 . ?
C35A_5 O6A_5 1.417(6) . ?
C35A_5 C36A_5 1.454(6) . ?
C35A_5 H35A_5 0.9900 . ?
C35A_5 H35B_5 0.9900 . ?
C36A_5 C37A_5 1.488(7) . ?
C36A_5 H36A_5 0.9900 . ?
C36A_5 H36B_5 0.9900 . ?
C37A_5 C38A_5 1.507(7) . ?
C37A_5 H37A_5 0.9900 . ?
C37A_5 H37B_5 0.9900 . ?
C38A_5 H38A_5 0.9800 . ?
C38A_5 H38B_5 0.9800 . ?
C38A_5 H38C_5 0.9800 . ?
C39A_5 O7A_5 1.437(6) . ?
C39A_5 C40A_5 1.467(6) . ?
C39A_5 H39A_5 0.9900 . ?
C39A_5 H39B_5 0.9900 . ?
C40A_5 C41A_5 1.482(6) . ?
C40A_5 H40A_5 0.9900 . ?
C40A_5 H40B_5 0.9900 . ?
C41A_5 C42A_5 1.511(7) . ?
C41A_5 H41A_5 0.9900 . ?
C41A_5 H41B_5 0.9900 . ?
C42A_5 H42A_5 0.9800 . ?
C42A_5 H42B_5 0.9800 . ?
C42A_5 H42C_5 0.9800 . ?
C1B_5 C6B_5 1.366(9) . ?
C1B_5 C18B_5 1.373(9) . ?
C1B_5 C2B_5 1.410(9) . ?
C2B_5 C7B_5 1.401(9) . ?
C2B_5 C3B_5 1.402(9) . ?
C3B_5 C10B_5 1.389(9) . ?
C3B_5 C4B_5 1.459(9) . ?
C4B_5 C11B_5 1.380(9) . ?
C4B_5 C5B_5 1.399(9) . ?
C5B_5 C14B_5 1.393(9) . ?
C5B_5 C6B_5 1.409(9) . ?
C6B_5 C15B_5 1.397(9) . ?
C7B_5 C8B_5 1.410(9) . ?
C7B_5 S1B_5 1.784(8) . ?
C8B_5 O6B_5 1.354(9) . ?
C8B_5 C9B_5 1.422(9) . ?
C9B_5 O7B_5 1.372(8) . ?
C9B_5 C10B_5 1.403(9) . ?
C10B_5 Te1B_5 2.090(7) . ?
C11B_5 O1B_5 1.401(9) . ?
C11B_5 C12B_5 1.405(9) . ?
C12B_5 O2B_5 1.365(10) . ?
C12B_5 C13B_5 1.415(10) . ?
C13B_5 O3B_5 1.363(9) . ?
C13B_5 C14B_5 1.389(10) . ?
C14B_5 S2B_5 1.808(8) . ?
C15B_5 C16B_5 1.388(10) . ?
C15B_5 S2B_5 1.761(9) . ?
C16B_5 O4B_5 1.385(10) . ?
C16B_5 C17B_5 1.420(11) . ?
C17B_5 O5B_5 1.331(10) . ?
C17B_5 C18B_5 1.418(10) . ?
C18B_5 S1B_5 1.770(8) . ?
C19B_5 O2B_5 1.426(6) . ?
C19B_5 C20B_5 1.464(7) . ?
C19B_5 H19C_5 0.9900 . ?
C19B_5 H19D_5 0.9900 . ?
C20B_5 C21B_5 1.487(7) . ?
C20B_5 H20C_5 0.9900 . ?
C20B_5 H20D_5 0.9900 . ?
C21B_5 C22B_5 1.515(7) . ?
C21B_5 H21C_5 0.9900 . ?
C21B_5 H21D_5 0.9900 . ?
C22B_5 H22D_5 0.9800 . ?
C22B_5 H22E_5 0.9800 . ?
C22B_5 H22F_5 0.9800 . ?
C23B_5 O3B_5 1.412(6) . ?
C23B_5 C24B_5 1.463(6) . ?
C23B_5 H23C_5 0.9900 . ?
C23B_5 H23D_5 0.9900 . ?
C24B_5 C25B_5 1.477(7) . ?
C24B_5 H24C_5 0.9900 . ?
C24B_5 H24D_5 0.9900 . ?
C25B_5 C26B_5 1.516(7) . ?
C25B_5 H25C_5 0.9900 . ?
C25B_5 H25D_5 0.9900 . ?
C26B_5 H26D_5 0.9800 . ?
C26B_5 H26E_5 0.9800 . ?
C26B_5 H26F_5 0.9800 . ?
C27B_5 O4B_5 1.423(6) . ?
C27B_5 C28B_5 1.481(6) . ?
C27B_5 H27C_5 0.9900 . ?
C27B_5 H27D_5 0.9900 . ?
C28B_5 C29B_5 1.490(7) . ?
C28B_5 H28C_5 0.9900 . ?
C28B_5 H28D_5 0.9900 . ?
C29B_5 C30B_5 1.508(7) . ?
C29B_5 H29C_5 0.9900 . ?
C29B_5 H29D_5 0.9900 . ?
C30B_5 H30D_5 0.9800 . ?
C30B_5 H30E_5 0.9800 . ?
C30B_5 H30F_5 0.9800 . ?
C31B_5 O5B_5 1.385(7) . ?
C31B_5 C32B_5 1.470(7) . ?
C31B_5 H31C_5 0.9900 . ?
C31B_5 H31D_5 0.9900 . ?
C32B_5 C33B_5 1.490(7) . ?
C32B_5 H32C_5 0.9900 . ?
C32B_5 H32D_5 0.9900 . ?
C33B_5 C34B_5 1.502(7) . ?
C33B_5 H33C_5 0.9900 . ?
C33B_5 H33D_5 0.9900 . ?
C34B_5 H34D_5 0.9800 . ?
C34B_5 H34E_5 0.9800 . ?
C34B_5 H34F_5 0.9800 . ?
C35B_5 O6B_5 1.407(6) . ?
C35B_5 C36B_5 1.453(6) . ?
C35B_5 H35C_5 0.9900 . ?
C35B_5 H35D_5 0.9900 . ?
C36B_5 C37B_5 1.489(7) . ?
C36B_5 H36C_5 0.9900 . ?
C36B_5 H36D_5 0.9900 . ?
C37B_5 C38B_5 1.507(7) . ?
C37B_5 H37C_5 0.9900 . ?
C37B_5 H37D_5 0.9900 . ?
C38B_5 H38D_5 0.9800 . ?
C38B_5 H38E_5 0.9800 . ?
C38B_5 H38F_5 0.9800 . ?
C39B_5 O7B_5 1.422(6) . ?
C39B_5 C40B_5 1.478(7) . ?
C39B_5 H39C_5 0.9900 . ?
C39B_5 H39D_5 0.9900 . ?
C40B_5 C41B_5 1.482(7) . ?
C40B_5 H40C_5 0.9900 . ?
C40B_5 H40D_5 0.9900 . ?
C41B_5 C42B_5 1.515(7) . ?
C41B_5 H41C_5 0.9900 . ?
C41B_5 H41D_5 0.9900 . ?
C42B_5 H42D_5 0.9800 . ?
C42B_5 H42E_5 0.9800 . ?
C42B_5 H42F_5 0.9800 . ?
O1A_5 Te1A_5 2.072(5) . ?
O1B_5 Te1B_5 2.082(5) . ?
Te1A_5 O1AB_5 1.904(5) . ?
Te1A_5 O2AB_5 2.083(5) . ?
Te1A_5 Te1B_5 3.1306(7) . ?
Te1B_5 O2AB_5 1.919(5) . ?
Te1B_5 O1AB_5 2.069(5) . ?
C1A_6 C6A_6 1.361(12) . ?
C1A_6 C18A_6 1.385(12) . ?
C1A_6 C2A_6 1.427(11) . ?
C2A_6 C3A_6 1.397(11) . ?
C2A_6 C7A_6 1.399(12) . ?
C3A_6 C10A_6 1.411(11) . ?
C3A_6 C4A_6 1.471(11) . ?
C4A_6 C11A_6 1.394(11) . ?
C4A_6 C5A_6 1.407(11) . ?
C5A_6 C14A_6 1.402(12) . ?
C5A_6 C6A_6 1.414(11) . ?
C6A_6 C15A_6 1.392(12) . ?
C7A_6 C8A_6 1.395(12) . ?
C7A_6 S1A_6 1.766(11) . ?
C8A_6 O6A_6 1.386(14) . ?
C8A_6 C9A_6 1.415(12) . ?
C9A_6 C10A_6 1.383(11) . ?
C9A_6 O7A_6 1.397(12) . ?
C10A_6 Te1A_6 2.104(10) . ?
C11A_6 O1A_6 1.355(11) . ?
C11A_6 C12A_6 1.414(11) . ?
C12A_6 O2A_6 1.365(13) . ?
C12A_6 C13A_6 1.403(11) . ?
C13A_6 C14A_6 1.397(12) . ?
C13A_6 O3A_6 1.406(14) . ?
C14A_6 S2A_6 1.793(11) . ?
C15A_6 C16A_6 1.373(13) . ?
C15A_6 S2A_6 1.781(13) . ?
C16A_6 O4A_6 1.410(15) . ?
C16A_6 C17A_6 1.412(14) . ?
C17A_6 O5A_6 1.320(14) . ?
C17A_6 C18A_6 1.417(13) . ?
C18A_6 S1A_6 1.810(13) . ?
C19A_6 O2A_6 1.433(6) . ?
C19A_6 C20A_6 1.478(6) . ?
C19A_6 H19A_6 0.9900 . ?
C19A_6 H19B_6 0.9900 . ?
C20A_6 C21A_6 1.485(6) . ?
C20A_6 H20A_6 0.9900 . ?
C20A_6 H20B_6 0.9900 . ?
C21A_6 C22A_6 1.508(7) . ?
C21A_6 H21A_6 0.9900 . ?
C21A_6 H21B_6 0.9900 . ?
C22A_6 H22A_6 0.9800 . ?
C22A_6 H22B_6 0.9800 . ?
C22A_6 H22C_6 0.9800 . ?
C23A_6 O3A_6 1.421(7) . ?
C23A_6 C24A_6 1.473(7) . ?
C23A_6 H23A_6 0.9900 . ?
C23A_6 H23B_6 0.9900 . ?
C24A_6 C25A_6 1.483(7) . ?
C24A_6 H24A_6 0.9900 . ?
C24A_6 H24B_6 0.9900 . ?
C25A_6 C26A_6 1.512(7) . ?
C25A_6 H25A_6 0.9900 . ?
C25A_6 H25B_6 0.9900 . ?
C26A_6 H26A_6 0.9800 . ?
C26A_6 H26B_6 0.9800 . ?
C26A_6 H26C_6 0.9800 . ?
C27A_6 O4A_6 1.418(7) . ?
C27A_6 C28A_6 1.472(7) . ?
C27A_6 H27A_6 0.9900 . ?
C27A_6 H27B_6 0.9900 . ?
C28A_6 C29A_6 1.487(7) . ?
C28A_6 H28A_6 0.9900 . ?
C28A_6 H28B_6 0.9900 . ?
C29A_6 C30A_6 1.519(7) . ?
C29A_6 H29A_6 0.9900 . ?
C29A_6 H29B_6 0.9900 . ?
C30A_6 H30A_6 0.9800 . ?
C30A_6 H30B_6 0.9800 . ?
C30A_6 H30C_6 0.9800 . ?
C31A_6 O5A_6 1.415(7) . ?
C31A_6 C32A_6 1.467(7) . ?
C31A_6 H31A_6 0.9900 . ?
C31A_6 H31B_6 0.9900 . ?
C32A_6 C33A_6 1.483(7) . ?
C32A_6 H32A_6 0.9900 . ?
C32A_6 H32B_6 0.9900 . ?
C33A_6 C34A_6 1.511(7) . ?
C33A_6 H33A_6 0.9900 . ?
C33A_6 H33B_6 0.9900 . ?
C34A_6 H34A_6 0.9800 . ?
C34A_6 H34B_6 0.9800 . ?
C34A_6 H34C_6 0.9800 . ?
C35A_6 O6A_6 1.414(7) . ?
C35A_6 C36A_6 1.481(5) . ?
C35A_6 H35A_6 0.9900 . ?
C35A_6 H35B_6 0.9900 . ?
C36A_6 C37A_6 1.483(6) . ?
C36A_6 H36A_6 0.9900 . ?
C36A_6 H36B_6 0.9900 . ?
C37A_6 C38A_6 1.513(7) . ?
C37A_6 H37A_6 0.9900 . ?
C37A_6 H37B_6 0.9900 . ?
C38A_6 H38A_6 0.9800 . ?
C38A_6 H38B_6 0.9800 . ?
C38A_6 H38C_6 0.9800 . ?
C39A_6 O7A_6 1.431(7) . ?
C39A_6 C40A_6 1.474(7) . ?
C39A_6 H39A_6 0.9900 . ?
C39A_6 H39B_6 0.9900 . ?
C40A_6 C41A_6 1.489(7) . ?
C40A_6 H40A_6 0.9900 . ?
C40A_6 H40B_6 0.9900 . ?
C41A_6 C42A_6 1.513(7) . ?
C41A_6 H41A_6 0.9900 . ?
C41A_6 H41B_6 0.9900 . ?
C42A_6 H42A_6 0.9800 . ?
C42A_6 H42B_6 0.9800 . ?
C42A_6 H42C_6 0.9800 . ?
C1B_6 C6B_6 1.369(9) . ?
C1B_6 C18B_6 1.385(9) . ?
C1B_6 C2B_6 1.400(8) . ?
C2B_6 C7B_6 1.408(8) . ?
C2B_6 C3B_6 1.412(8) . ?
C3B_6 C10B_6 1.398(8) . ?
C3B_6 C4B_6 1.458(8) . ?
C4B_6 C11B_6 1.387(8) . ?
C4B_6 C5B_6 1.402(8) . ?
C5B_6 C14B_6 1.383(9) . ?
C5B_6 C6B_6 1.423(8) . ?
C6B_6 C15B_6 1.381(9) . ?
C7B_6 C8B_6 1.388(8) . ?
C7B_6 S1B_6 1.809(10) . ?
C8B_6 O6B_6 1.378(11) . ?
C8B_6 C9B_6 1.423(8) . ?
C9B_6 O7B_6 1.375(11) . ?
C9B_6 C10B_6 1.395(8) . ?
C10B_6 Te1B_6 2.108(8) . ?
C11B_6 O1B_6 1.354(10) . ?
C11B_6 C12B_6 1.406(8) . ?
C12B_6 O2B_6 1.385(11) . ?
C12B_6 C13B_6 1.417(9) . ?
C13B_6 O3B_6 1.380(11) . ?
C13B_6 C14B_6 1.391(9) . ?
C14B_6 S2B_6 1.811(9) . ?
C15B_6 C16B_6 1.394(10) . ?
C15B_6 S2B_6 1.782(12) . ?
C16B_6 O4B_6 1.397(14) . ?
C16B_6 C17B_6 1.399(10) . ?
C17B_6 C18B_6 1.426(9) . ?
C17B_6 O5B_6 1.496(16) . ?
C18B_6 S1B_6 1.750(12) . ?
C19B_6 O2B_6 1.419(6) . ?
C19B_6 C20B_6 1.479(7) . ?
C19B_6 H19C_6 0.9900 . ?
C19B_6 H19D_6 0.9900 . ?
C20B_6 C21B_6 1.488(7) . ?
C20B_6 H20C_6 0.9900 . ?
C20B_6 H20D_6 0.9900 . ?
C21B_6 C22B_6 1.510(7) . ?
C21B_6 H21C_6 0.9900 . ?
C21B_6 H21D_6 0.9900 . ?
C22B_6 H22D_6 0.9800 . ?
C22B_6 H22E_6 0.9800 . ?
C22B_6 H22F_6 0.9800 . ?
C23B_6 O3B_6 1.423(7) . ?
C23B_6 C24B_6 1.469(7) . ?
C23B_6 H23C_6 0.9900 . ?
C23B_6 H23D_6 0.9900 . ?
C24B_6 C25B_6 1.477(7) . ?
C24B_6 H24C_6 0.9900 . ?
C24B_6 H24D_6 0.9900 . ?
C25B_6 C26B_6 1.514(7) . ?
C25B_6 H25C_6 0.9900 . ?
C25B_6 H25D_6 0.9900 . ?
C26B_6 H26D_6 0.9800 . ?
C26B_6 H26E_6 0.9800 . ?
C26B_6 H26F_6 0.9800 . ?
C27B_6 O4B_6 1.420(7) . ?
C27B_6 C28B_6 1.468(7) . ?
C27B_6 H27C_6 0.9900 . ?
C27B_6 H27D_6 0.9900 . ?
C28B_6 C29B_6 1.487(7) . ?
C28B_6 H28C_6 0.9900 . ?
C28B_6 H28D_6 0.9900 . ?
C29B_6 C30B_6 1.515(7) . ?
C29B_6 H29C_6 0.9900 . ?
C29B_6 H29D_6 0.9900 . ?
C30B_6 H30D_6 0.9800 . ?
C30B_6 H30E_6 0.9800 . ?
C30B_6 H30F_6 0.9800 . ?
C31B_6 O5B_6 1.396(7) . ?
C31B_6 C32B_6 1.472(7) . ?
C31B_6 H31C_6 0.9900 . ?
C31B_6 H31D_6 0.9900 . ?
C32B_6 C33B_6 1.480(7) . ?
C32B_6 H32C_6 0.9900 . ?
C32B_6 H32D_6 0.9900 . ?
C33B_6 C34B_6 1.512(7) . ?
C33B_6 H33C_6 0.9900 . ?
C33B_6 H33D_6 0.9900 . ?
C34B_6 H34D_6 0.9800 . ?
C34B_6 H34E_6 0.9800 . ?
C34B_6 H34F_6 0.9800 . ?
C35B_6 O6B_6 1.420(6) . ?
C35B_6 C36B_6 1.476(7) . ?
C35B_6 H35C_6 0.9900 . ?
C35B_6 H35D_6 0.9900 . ?
C36B_6 C37B_6 1.487(7) . ?
C36B_6 H36C_6 0.9900 . ?
C36B_6 H36D_6 0.9900 . ?
C37B_6 C38B_6 1.511(7) . ?
C37B_6 H37C_6 0.9900 . ?
C37B_6 H37D_6 0.9900 . ?
C38B_6 H38D_6 0.9800 . ?
C38B_6 H38E_6 0.9800 . ?
C38B_6 H38F_6 0.9800 . ?
C39B_6 O7B_6 1.426(6) . ?
C39B_6 C40B_6 1.481(7) . ?
C39B_6 H39C_6 0.9900 . ?
C39B_6 H39D_6 0.9900 . ?
C40B_6 C41B_6 1.487(7) . ?
C40B_6 H40C_6 0.9900 . ?
C40B_6 H40D_6 0.9900 . ?
C41B_6 C42B_6 1.515(7) . ?
C41B_6 H41C_6 0.9900 . ?
C41B_6 H41D_6 0.9900 . ?
C42B_6 H42D_6 0.9800 . ?
C42B_6 H42E_6 0.9800 . ?
C42B_6 H42F_6 0.9800 . ?
O1A_6 Te1A_6 2.087(5) . ?
O1B_6 Te1B_6 2.077(5) . ?
Te1A_6 O1AB_6 1.916(5) . ?
Te1A_6 O2AB_6 2.067(5) . ?
Te1A_6 Te1B_6 3.1318(12) . ?
Te1B_6 O2AB_6 1.902(6) . ?
Te1B_6 O1AB_6 2.087(5) . ?
C1A_7 C6A_7 1.360(8) . ?
C1A_7 C18A_7 1.380(8) . ?
C1A_7 C2A_7 1.420(8) . ?
C2A_7 C7A_7 1.394(8) . ?
C2A_7 C3A_7 1.400(8) . ?
C3A_7 C10A_7 1.395(8) . ?
C3A_7 C4A_7 1.454(8) . ?
C4A_7 C5A_7 1.406(8) . ?
C4A_7 C11A_7 1.406(8) . ?
C5A_7 C14A_7 1.390(8) . ?
C5A_7 C6A_7 1.406(8) . ?
C6A_7 C15A_7 1.378(8) . ?
C7A_7 C8A_7 1.392(9) . ?
C7A_7 S1A_7 1.781(10) . ?
C8A_7 O6A_7 1.397(12) . ?
C8A_7 C9A_7 1.408(8) . ?
C9A_7 O7A_7 1.374(12) . ?
C9A_7 C10A_7 1.407(8) . ?
C10A_7 Te1A_7 2.134(9) . ?
C11A_7 O1A_7 1.376(10) . ?
C11A_7 C12A_7 1.408(8) . ?
C12A_7 O2A_7 1.384(10) . ?
C12A_7 C13A_7 1.419(8) . ?
C13A_7 O3A_7 1.368(11) . ?
C13A_7 C14A_7 1.384(8) . ?
C14A_7 S2A_7 1.797(9) . ?
C15A_7 C16A_7 1.394(9) . ?
C15A_7 S2A_7 1.768(12) . ?
C16A_7 O4A_7 1.349(14) . ?
C16A_7 C17A_7 1.408(9) . ?
C17A_7 O5A_7 1.378(13) . ?
C17A_7 C18A_7 1.400(9) . ?
C18A_7 S1A_7 1.755(12) . ?
C19A_7 O2A_7 1.429(7) . ?
C19A_7 C20A_7 1.481(6) . ?
C19A_7 H19A_7 0.9900 . ?
C19A_7 H19B_7 0.9900 . ?
C20A_7 C21A_7 1.495(6) . ?
C20A_7 H20A_7 0.9900 . ?
C20A_7 H20B_7 0.9900 . ?
C21A_7 C22A_7 1.506(6) . ?
C21A_7 H21A_7 0.9900 . ?
C21A_7 H21B_7 0.9900 . ?
C22A_7 H22A_7 0.9800 . ?
C22A_7 H22B_7 0.9800 . ?
C22A_7 H22C_7 0.9800 . ?
C23A_7 O3A_7 1.425(7) . ?
C23A_7 C24A_7 1.461(7) . ?
C23A_7 H23A_7 0.9900 . ?
C23A_7 H23B_7 0.9900 . ?
C24A_7 C25A_7 1.489(7) . ?
C24A_7 H24A_7 0.9900 . ?
C24A_7 H24B_7 0.9900 . ?
C25A_7 C26A_7 1.495(7) . ?
C25A_7 H25A_7 0.9900 . ?
C25A_7 H25B_7 0.9900 . ?
C26A_7 H26A_7 0.9800 . ?
C26A_7 H26B_7 0.9800 . ?
C26A_7 H26C_7 0.9800 . ?
C27A_7 O4A_7 1.415(7) . ?
C27A_7 C28A_7 1.477(7) . ?
C27A_7 H27A_7 0.9900 . ?
C27A_7 H27B_7 0.9900 . ?
C28A_7 C29A_7 1.487(7) . ?
C28A_7 H28A_7 0.9900 . ?
C28A_7 H28B_7 0.9900 . ?
C29A_7 C30A_7 1.509(7) . ?
C29A_7 H29A_7 0.9900 . ?
C29A_7 H29B_7 0.9900 . ?
C30A_7 H30A_7 0.9800 . ?
C30A_7 H30B_7 0.9800 . ?
C30A_7 H30C_7 0.9800 . ?
C31A_7 O5A_7 1.425(7) . ?
C31A_7 C32A_7 1.472(7) . ?
C31A_7 H31A_7 0.9900 . ?
C31A_7 H31B_7 0.9900 . ?
C32A_7 C33A_7 1.481(7) . ?
C32A_7 H32A_7 0.9900 . ?
C32A_7 H32B_7 0.9900 . ?
C33A_7 C34A_7 1.512(7) . ?
C33A_7 H33A_7 0.9900 . ?
C33A_7 H33B_7 0.9900 . ?
C34A_7 H34A_7 0.9800 . ?
C34A_7 H34B_7 0.9800 . ?
C34A_7 H34C_7 0.9800 . ?
C35A_7 O6A_7 1.430(7) . ?
C35A_7 C36A_7 1.476(7) . ?
C35A_7 H35A_7 0.9900 . ?
C35A_7 H35B_7 0.9900 . ?
C36A_7 C37A_7 1.489(7) . ?
C36A_7 H36A_7 0.9900 . ?
C36A_7 H36B_7 0.9900 . ?
C37A_7 C38A_7 1.508(7) . ?
C37A_7 H37A_7 0.9900 . ?
C37A_7 H37B_7 0.9900 . ?
C38A_7 H38A_7 0.9800 . ?
C38A_7 H38B_7 0.9800 . ?
C38A_7 H38C_7 0.9800 . ?
C39A_7 O7A_7 1.428(7) . ?
C39A_7 C40A_7 1.482(7) . ?
C39A_7 H39A_7 0.9900 . ?
C39A_7 H39B_7 0.9900 . ?
C40A_7 C41A_7 1.488(7) . ?
C40A_7 H40A_7 0.9900 . ?
C40A_7 H40B_7 0.9900 . ?
C41A_7 C42A_7 1.516(7) . ?
C41A_7 H41A_7 0.9900 . ?
C41A_7 H41B_7 0.9900 . ?
C42A_7 H42A_7 0.9800 . ?
C42A_7 H42B_7 0.9800 . ?
C42A_7 H42C_7 0.9800 . ?
C1B_7 C6B_7 1.366(9) . ?
C1B_7 C18B_7 1.378(9) . ?
C1B_7 C2B_7 1.400(8) . ?
C2B_7 C3B_7 1.404(8) . ?
C2B_7 C7B_7 1.406(9) . ?
C3B_7 C10B_7 1.404(8) . ?
C3B_7 C4B_7 1.464(8) . ?
C4B_7 C11B_7 1.383(8) . ?
C4B_7 C5B_7 1.403(8) . ?
C5B_7 C14B_7 1.385(9) . ?
C5B_7 C6B_7 1.415(9) . ?
C6B_7 C15B_7 1.384(9) . ?
C7B_7 C8B_7 1.394(9) . ?
C7B_7 S1B_7 1.779(9) . ?
C8B_7 O6B_7 1.372(10) . ?
C8B_7 C9B_7 1.422(8) . ?
C9B_7 O7B_7 1.385(9) . ?
C9B_7 C10B_7 1.395(8) . ?
C10B_7 Te1B_7 2.128(8) . ?
C11B_7 O1B_7 1.377(11) . ?
C11B_7 C12B_7 1.409(8) . ?
C12B_7 O2B_7 1.379(12) . ?
C12B_7 C13B_7 1.417(9) . ?
C13B_7 O3B_7 1.388(11) . ?
C13B_7 C14B_7 1.389(9) . ?
C14B_7 S2B_7 1.783(10) . ?
C15B_7 C16B_7 1.388(10) . ?
C15B_7 S2B_7 1.786(11) . ?
C16B_7 O4B_7 1.379(12) . ?
C16B_7 C17B_7 1.400(10) . ?
C17B_7 O5B_7 1.358(13) . ?
C17B_7 C18B_7 1.423(9) . ?
C18B_7 S1B_7 1.764(10) . ?
C19B_7 O2B_7 1.419(7) . ?
C19B_7 C20B_7 1.481(7) . ?
C19B_7 H19C_7 0.9900 . ?
C19B_7 H19D_7 0.9900 . ?
C20B_7 C21B_7 1.488(7) . ?
C20B_7 H20C_7 0.9900 . ?
C20B_7 H20D_7 0.9900 . ?
C21B_7 C22B_7 1.509(7) . ?
C21B_7 H21C_7 0.9900 . ?
C21B_7 H21D_7 0.9900 . ?
C22B_7 H22D_7 0.9800 . ?
C22B_7 H22E_7 0.9800 . ?
C22B_7 H22F_7 0.9800 . ?
C23B_7 O3B_7 1.417(7) . ?
C23B_7 C24B_7 1.476(7) . ?
C23B_7 H23C_7 0.9900 . ?
C23B_7 H23D_7 0.9900 . ?
C24B_7 C25B_7 1.483(7) . ?
C24B_7 H24C_7 0.9900 . ?
C24B_7 H24D_7 0.9900 . ?
C25B_7 C26B_7 1.519(7) . ?
C25B_7 H25C_7 0.9900 . ?
C25B_7 H25D_7 0.9900 . ?
C26B_7 H26D_7 0.9800 . ?
C26B_7 H26E_7 0.9800 . ?
C26B_7 H26F_7 0.9800 . ?
C27B_7 O4B_7 1.416(7) . ?
C27B_7 C28B_7 1.472(7) . ?
C27B_7 H27C_7 0.9900 . ?
C27B_7 H27D_7 0.9900 . ?
C28B_7 C29B_7 1.490(7) . ?
C28B_7 H28C_7 0.9900 . ?
C28B_7 H28D_7 0.9900 . ?
C29B_7 C30B_7 1.515(7) . ?
C29B_7 H29C_7 0.9900 . ?
C29B_7 H29D_7 0.9900 . ?
C30B_7 H30D_7 0.9800 . ?
C30B_7 H30E_7 0.9800 . ?
C30B_7 H30F_7 0.9800 . ?
C31B_7 O5B_7 1.405(7) . ?
C31B_7 C32B_7 1.461(7) . ?
C31B_7 H31C_7 0.9900 . ?
C31B_7 H31D_7 0.9900 . ?
C32B_7 C33B_7 1.487(7) . ?
C32B_7 H32C_7 0.9900 . ?
C32B_7 H32D_7 0.9900 . ?
C33B_7 C34B_7 1.503(7) . ?
C33B_7 H33C_7 0.9900 . ?
C33B_7 H33D_7 0.9900 . ?
C34B_7 H34D_7 0.9800 . ?
C34B_7 H34E_7 0.9800 . ?
C34B_7 H34F_7 0.9800 . ?
C35B_7 O6B_7 1.397(7) . ?
C35B_7 C36B_7 1.449(7) . ?
C35B_7 H35C_7 0.9900 . ?
C35B_7 H35D_7 0.9900 . ?
C36B_7 C37B_7 1.495(7) . ?
C36B_7 H36C_7 0.9900 . ?
C36B_7 H36D_7 0.9900 . ?
C37B_7 C38B_7 1.504(7) . ?
C37B_7 H37C_7 0.9900 . ?
C37B_7 H37D_7 0.9900 . ?
C38B_7 H38D_7 0.9800 . ?
C38B_7 H38E_7 0.9800 . ?
C38B_7 H38F_7 0.9800 . ?
C39B_7 O7B_7 1.426(6) . ?
C39B_7 C40B_7 1.483(7) . ?
C39B_7 H39C_7 0.9900 . ?
C39B_7 H39D_7 0.9900 . ?
C40B_7 C41B_7 1.495(7) . ?
C40B_7 H40C_7 0.9900 . ?
C40B_7 H40D_7 0.9900 . ?
C41B_7 C42B_7 1.516(7) . ?
C41B_7 H41C_7 0.9900 . ?
C41B_7 H41D_7 0.9900 . ?
C42B_7 H42D_7 0.9800 . ?
C42B_7 H42E_7 0.9800 . ?
C42B_7 H42F_7 0.9800 . ?
O1A_7 Te1A_7 2.091(5) . ?
O1B_7 Te1B_7 2.071(5) . ?
Te1A_7 O1AB_7 1.906(5) . ?
Te1A_7 O2AB_7 2.057(6) . ?
Te1A_7 Te1B_7 3.1336(10) . ?
Te1B_7 O2AB_7 1.919(7) . ?
Te1B_7 O1AB_7 2.093(5) . ?
C1A_8 C6A_8 1.362(8) . ?
C1A_8 C18A_8 1.374(8) . ?
C1A_8 C2A_8 1.417(7) . ?
C2A_8 C7A_8 1.386(7) . ?
C2A_8 C3A_8 1.399(7) . ?
C3A_8 C10A_8 1.397(7) . ?
C3A_8 C4A_8 1.451(7) . ?
C4A_8 C11A_8 1.400(8) . ?
C4A_8 C5A_8 1.406(7) . ?
C5A_8 C14A_8 1.383(8) . ?
C5A_8 C6A_8 1.407(8) . ?
C6A_8 C15A_8 1.391(8) . ?
C7A_8 C8A_8 1.391(8) . ?
C7A_8 S1A_8 1.788(9) . ?
C8A_8 O6A_8 1.364(11) . ?
C8A_8 C9A_8 1.407(8) . ?
C9A_8 O7A_8 1.381(10) . ?
C9A_8 C10A_8 1.411(8) . ?
C10A_8 Te1A_8 2.086(8) . ?
C11A_8 O1A_8 1.387(10) . ?
C11A_8 C12A_8 1.405(8) . ?
C12A_8 O2A_8 1.357(12) . ?
C12A_8 C13A_8 1.419(8) . ?
C13A_8 C14A_8 1.385(8) . ?
C13A_8 O3A_8 1.395(10) . ?
C14A_8 S2A_8 1.785(10) . ?
C15A_8 C16A_8 1.394(9) . ?
C15A_8 S2A_8 1.788(10) . ?
C16A_8 O4A_8 1.375(11) . ?
C16A_8 C17A_8 1.412(9) . ?
C17A_8 C18A_8 1.403(8) . ?
C17A_8 O5A_8 1.412(13) . ?
C18A_8 S1A_8 1.767(9) . ?
C19A_8 O2A_8 1.431(7) . ?
C19A_8 C20A_8 1.481(6) . ?
C19A_8 H19A_8 0.9900 . ?
C19A_8 H19B_8 0.9900 . ?
C20A_8 C21A_8 1.486(6) . ?
C20A_8 H20A_8 0.9900 . ?
C20A_8 H20B_8 0.9900 . ?
C21A_8 C22A_8 1.507(7) . ?
C21A_8 H21A_8 0.9900 . ?
C21A_8 H21B_8 0.9900 . ?
C22A_8 H22A_8 0.9800 . ?
C22A_8 H22B_8 0.9800 . ?
C22A_8 H22C_8 0.9800 . ?
C23A_8 O3A_8 1.415(7) . ?
C23A_8 C24A_8 1.466(5) . ?
C23A_8 H23A_8 0.9900 . ?
C23A_8 H23B_8 0.9900 . ?
C24A_8 C25A_8 1.454(7) . ?
C24A_8 H24A_8 0.9900 . ?
C24A_8 H24B_8 0.9900 . ?
C25A_8 C26A_8 1.505(7) . ?
C25A_8 H25A_8 0.9900 . ?
C25A_8 H25B_8 0.9900 . ?
C26A_8 H26A_8 0.9800 . ?
C26A_8 H26B_8 0.9800 . ?
C26A_8 H26C_8 0.9800 . ?
C27A_8 O4A_8 1.399(7) . ?
C27A_8 C28A_8 1.457(7) . ?
C27A_8 H27A_8 0.9900 . ?
C27A_8 H27B_8 0.9900 . ?
C28A_8 C29A_8 1.474(7) . ?
C28A_8 H28A_8 0.9900 . ?
C28A_8 H28B_8 0.9900 . ?
C29A_8 C30A_8 1.510(7) . ?
C29A_8 H29A_8 0.9900 . ?
C29A_8 H29B_8 0.9900 . ?
C30A_8 H30A_8 0.9800 . ?
C30A_8 H30B_8 0.9800 . ?
C30A_8 H30C_8 0.9800 . ?
C31A_8 O5A_8 1.413(7) . ?
C31A_8 C32A_8 1.477(7) . ?
C31A_8 H31A_8 0.9900 . ?
C31A_8 H31B_8 0.9900 . ?
C32A_8 C33A_8 1.486(7) . ?
C32A_8 H32A_8 0.9900 . ?
C32A_8 H32B_8 0.9900 . ?
C33A_8 C34A_8 1.510(7) . ?
C33A_8 H33A_8 0.9900 . ?
C33A_8 H33B_8 0.9900 . ?
C34A_8 H34A_8 0.9800 . ?
C34A_8 H34B_8 0.9800 . ?
C34A_8 H34C_8 0.9800 . ?
C35A_8 O6A_8 1.401(7) . ?
C35A_8 C36A_8 1.461(7) . ?
C35A_8 H35A_8 0.9900 . ?
C35A_8 H35B_8 0.9900 . ?
C36A_8 C37A_8 1.473(7) . ?
C36A_8 H36A_8 0.9900 . ?
C36A_8 H36B_8 0.9900 . ?
C37A_8 C38A_8 1.502(7) . ?
C37A_8 H37A_8 0.9900 . ?
C37A_8 H37B_8 0.9900 . ?
C38A_8 H38A_8 0.9800 . ?
C38A_8 H38B_8 0.9800 . ?
C38A_8 H38C_8 0.9800 . ?
C39A_8 O7A_8 1.426(6) . ?
C39A_8 C40A_8 1.476(6) . ?
C39A_8 H39A_8 0.9900 . ?
C39A_8 H39B_8 0.9900 . ?
C40A_8 C41A_8 1.482(7) . ?
C40A_8 H40A_8 0.9900 . ?
C40A_8 H40B_8 0.9900 . ?
C41A_8 C42A_8 1.518(7) . ?
C41A_8 H41A_8 0.9900 . ?
C41A_8 H41B_8 0.9900 . ?
C42A_8 H42A_8 0.9800 . ?
C42A_8 H42B_8 0.9800 . ?
C42A_8 H42C_8 0.9800 . ?
C1B_8 C6B_8 1.366(8) . ?
C1B_8 C18B_8 1.380(8) . ?
C1B_8 C2B_8 1.403(8) . ?
C2B_8 C7B_8 1.411(8) . ?
C2B_8 C3B_8 1.413(8) . ?
C3B_8 C10B_8 1.402(8) . ?
C3B_8 C4B_8 1.460(8) . ?
C4B_8 C11B_8 1.383(8) . ?
C4B_8 C5B_8 1.402(8) . ?
C5B_8 C14B_8 1.382(8) . ?
C5B_8 C6B_8 1.423(8) . ?
C6B_8 C15B_8 1.387(8) . ?
C7B_8 C8B_8 1.386(8) . ?
C7B_8 S1B_8 1.786(8) . ?
C8B_8 O6B_8 1.364(10) . ?
C8B_8 C9B_8 1.418(8) . ?
C9B_8 O7B_8 1.374(9) . ?
C9B_8 C10B_8 1.389(8) . ?
C10B_8 Te1B_8 2.090(7) . ?
C11B_8 O1B_8 1.350(9) . ?
C11B_8 C12B_8 1.402(8) . ?
C12B_8 O2B_8 1.391(10) . ?
C12B_8 C13B_8 1.420(9) . ?
C13B_8 O3B_8 1.356(10) . ?
C13B_8 C14B_8 1.395(8) . ?
C14B_8 S2B_8 1.807(8) . ?
C15B_8 C16B_8 1.397(9) . ?
C15B_8 S2B_8 1.777(9) . ?
C16B_8 O4B_8 1.379(10) . ?
C16B_8 C17B_8 1.399(9) . ?
C17B_8 O5B_8 1.377(10) . ?
C17B_8 C18B_8 1.429(9) . ?
C18B_8 S1B_8 1.756(9) . ?
C19B_8 O2B_8 1.419(6) . ?
C19B_8 C20B_8 1.484(7) . ?
C19B_8 H19C_8 0.9900 . ?
C19B_8 H19D_8 0.9900 . ?
C20B_8 C21B_8 1.459(7) . ?
C20B_8 H20C_8 0.9900 . ?
C20B_8 H20D_8 0.9900 . ?
C21B_8 C22B_8 1.527(7) . ?
C21B_8 H21C_8 0.9900 . ?
C21B_8 H21D_8 0.9900 . ?
C22B_8 H22D_8 0.9800 . ?
C22B_8 H22E_8 0.9800 . ?
C22B_8 H22F_8 0.9800 . ?
C23B_8 O3B_8 1.407(7) . ?
C23B_8 C24B_8 1.474(7) . ?
C23B_8 H23C_8 0.9900 . ?
C23B_8 H23D_8 0.9900 . ?
C24B_8 C25B_8 1.482(7) . ?
C24B_8 H24C_8 0.9900 . ?
C24B_8 H24D_8 0.9900 . ?
C25B_8 C26B_8 1.528(7) . ?
C25B_8 H25C_8 0.9900 . ?
C25B_8 H25D_8 0.9900 . ?
C26B_8 H26D_8 0.9800 . ?
C26B_8 H26E_8 0.9800 . ?
C26B_8 H26F_8 0.9800 . ?
C27B_8 O4B_8 1.418(7) . ?
C27B_8 C28B_8 1.470(7) . ?
C27B_8 H27C_8 0.9900 . ?
C27B_8 H27D_8 0.9900 . ?
C28B_8 C29B_8 1.466(7) . ?
C28B_8 H28C_8 0.9900 . ?
C28B_8 H28D_8 0.9900 . ?
C29B_8 C30B_8 1.510(7) . ?
C29B_8 H29C_8 0.9900 . ?
C29B_8 H29D_8 0.9900 . ?
C30B_8 H30D_8 0.9800 . ?
C30B_8 H30E_8 0.9800 . ?
C30B_8 H30F_8 0.9800 . ?
C31B_8 O5B_8 1.410(7) . ?
C31B_8 C32B_8 1.466(6) . ?
C31B_8 H31C_8 0.9900 . ?
C31B_8 H31D_8 0.9900 . ?
C32B_8 C33B_8 1.477(7) . ?
C32B_8 H32C_8 0.9900 . ?
C32B_8 H32D_8 0.9900 . ?
C33B_8 C34B_8 1.517(7) . ?
C33B_8 H33C_8 0.9900 . ?
C33B_8 H33D_8 0.9900 . ?
C34B_8 H34D_8 0.9800 . ?
C34B_8 H34E_8 0.9800 . ?
C34B_8 H34F_8 0.9800 . ?
C35B_8 O6B_8 1.416(6) . ?
C35B_8 C36B_8 1.459(6) . ?
C35B_8 H35C_8 0.9900 . ?
C35B_8 H35D_8 0.9900 . ?
C36B_8 C37B_8 1.489(7) . ?
C36B_8 H36C_8 0.9900 . ?
C36B_8 H36D_8 0.9900 . ?
C37B_8 C38B_8 1.514(7) . ?
C37B_8 H37C_8 0.9900 . ?
C37B_8 H37D_8 0.9900 . ?
C38B_8 H38D_8 0.9800 . ?
C38B_8 H38E_8 0.9800 . ?
C38B_8 H38F_8 0.9800 . ?
C39B_8 O7B_8 1.427(6) . ?
C39B_8 C40B_8 1.474(7) . ?
C39B_8 H39C_8 0.9900 . ?
C39B_8 H39D_8 0.9900 . ?
C40B_8 C41B_8 1.485(7) . ?
C40B_8 H40C_8 0.9900 . ?
C40B_8 H40D_8 0.9900 . ?
C41B_8 C42B_8 1.517(7) . ?
C41B_8 H41C_8 0.9900 . ?
C41B_8 H41D_8 0.9900 . ?
C42B_8 H42D_8 0.9800 . ?
C42B_8 H42E_8 0.9800 . ?
C42B_8 H42F_8 0.9800 . ?
O1A_8 Te1A_8 2.087(5) . ?
O1B_8 Te1B_8 2.067(5) . ?
Te1A_8 O1AB_8 1.914(5) . ?
Te1A_8 O2AB_8 2.061(6) . ?
Te1A_8 Te1B_8 3.1307(8) . ?
Te1B_8 O2AB_8 1.914(6) . ?
Te1B_8 O1AB_8 2.086(5) . ?
C1A_9 C6A_9 1.363(9) . ?
C1A_9 C18A_9 1.381(9) . ?
C1A_9 C2A_9 1.421(9) . ?
C2A_9 C7A_9 1.395(9) . ?
C2A_9 C3A_9 1.403(9) . ?
C3A_9 C10A_9 1.405(9) . ?
C3A_9 C4A_9 1.456(9) . ?
C4A_9 C11A_9 1.407(9) . ?
C4A_9 C5A_9 1.410(9) . ?
C5A_9 C14A_9 1.391(9) . ?
C5A_9 C6A_9 1.408(9) . ?
C6A_9 C15A_9 1.385(9) . ?
C7A_9 C8A_9 1.393(9) . ?
C7A_9 S1A_9 1.784(12) . ?
C8A_9 O6A_9 1.398(14) . ?
C8A_9 C9A_9 1.412(9) . ?
C9A_9 O7A_9 1.378(14) . ?
C9A_9 C10A_9 1.413(9) . ?
C10A_9 Te1A_9 2.143(11) . ?
C11A_9 O1A_9 1.380(11) . ?
C11A_9 C12A_9 1.407(9) . ?
C12A_9 O2A_9 1.384(12) . ?
C12A_9 C13A_9 1.420(9) . ?
C13A_9 O3A_9 1.373(13) . ?
C13A_9 C14A_9 1.386(9) . ?
C14A_9 S2A_9 1.796(11) . ?
C15A_9 C16A_9 1.402(9) . ?
C15A_9 S2A_9 1.767(14) . ?
C16A_9 O4A_9 1.358(16) . ?
C16A_9 C17A_9 1.414(10) . ?
C17A_9 O5A_9 1.375(15) . ?
C17A_9 C18A_9 1.405(9) . ?
C18A_9 S1A_9 1.759(14) . ?
C19A_9 O2A_9 1.425(7) . ?
C19A_9 C20A_9 1.477(7) . ?
C19A_9 H19A_9 0.9900 . ?
C19A_9 H19B_9 0.9900 . ?
C20A_9 C21A_9 1.488(7) . ?
C20A_9 H20A_9 0.9900 . ?
C20A_9 H20B_9 0.9900 . ?
C21A_9 C22A_9 1.507(7) . ?
C21A_9 H21A_9 0.9900 . ?
C21A_9 H21B_9 0.9900 . ?
C22A_9 H22A_9 0.9800 . ?
C22A_9 H22B_9 0.9800 . ?
C22A_9 H22C_9 0.9800 . ?
C23A_9 O3A_9 1.426(7) . ?
C23A_9 C24A_9 1.468(7) . ?
C23A_9 H23A_9 0.9900 . ?
C23A_9 H23B_9 0.9900 . ?
C24A_9 C25A_9 1.482(8) . ?
C24A_9 H24A_9 0.9900 . ?
C24A_9 H24B_9 0.9900 . ?
C25A_9 C26A_9 1.510(8) . ?
C25A_9 H25A_9 0.9900 . ?
C25A_9 H25B_9 0.9900 . ?
C26A_9 H26A_9 0.9800 . ?
C26A_9 H26B_9 0.9800 . ?
C26A_9 H26C_9 0.9800 . ?
C27A_9 O4A_9 1.423(8) . ?
C27A_9 C28A_9 1.468(8) . ?
C27A_9 H27A_9 0.9900 . ?
C27A_9 H27B_9 0.9900 . ?
C28A_9 C29A_9 1.486(8) . ?
C28A_9 H28A_9 0.9900 . ?
C28A_9 H28B_9 0.9900 . ?
C29A_9 C30A_9 1.512(8) . ?
C29A_9 H29A_9 0.9900 . ?
C29A_9 H29B_9 0.9900 . ?
C30A_9 H30A_9 0.9800 . ?
C30A_9 H30B_9 0.9800 . ?
C30A_9 H30C_9 0.9800 . ?
C31A_9 O5A_9 1.423(7) . ?
C31A_9 C32A_9 1.473(7) . ?
C31A_9 H31A_9 0.9900 . ?
C31A_9 H31B_9 0.9900 . ?
C32A_9 C33A_9 1.483(8) . ?
C32A_9 H32A_9 0.9900 . ?
C32A_9 H32B_9 0.9900 . ?
C33A_9 C34A_9 1.510(8) . ?
C33A_9 H33A_9 0.9900 . ?
C33A_9 H33B_9 0.9900 . ?
C34A_9 H34A_9 0.9800 . ?
C34A_9 H34B_9 0.9800 . ?
C34A_9 H34C_9 0.9800 . ?
C35A_9 O6A_9 1.422(7) . ?
C35A_9 C36A_9 1.479(7) . ?
C35A_9 H35A_9 0.9900 . ?
C35A_9 H35B_9 0.9900 . ?
C36A_9 C37A_9 1.504(7) . ?
C36A_9 H36A_9 0.9900 . ?
C36A_9 H36B_9 0.9900 . ?
C37A_9 C38A_9 1.512(8) . ?
C37A_9 H37A_9 0.9900 . ?
C37A_9 H37B_9 0.9900 . ?
C38A_9 H38A_9 0.9800 . ?
C38A_9 H38B_9 0.9800 . ?
C38A_9 H38C_9 0.9800 . ?
C39A_9 O7A_9 1.423(7) . ?
C39A_9 C40A_9 1.471(7) . ?
C39A_9 H39A_9 0.9900 . ?
C39A_9 H39B_9 0.9900 . ?
C40A_9 C41A_9 1.484(7) . ?
C40A_9 H40A_9 0.9900 . ?
C40A_9 H40B_9 0.9900 . ?
C41A_9 C42A_9 1.510(8) . ?
C41A_9 H41A_9 0.9900 . ?
C41A_9 H41B_9 0.9900 . ?
C42A_9 H42A_9 0.9800 . ?
C42A_9 H42B_9 0.9800 . ?
C42A_9 H42C_9 0.9800 . ?
C1B_9 C6B_9 1.368(10) . ?
C1B_9 C18B_9 1.382(10) . ?
C1B_9 C2B_9 1.401(9) . ?
C2B_9 C7B_9 1.404(9) . ?
C2B_9 C3B_9 1.407(9) . ?
C3B_9 C10B_9 1.403(9) . ?
C3B_9 C4B_9 1.462(9) . ?
C4B_9 C11B_9 1.386(9) . ?
C4B_9 C5B_9 1.403(9) . ?
C5B_9 C14B_9 1.386(10) . ?
C5B_9 C6B_9 1.420(10) . ?
C6B_9 C15B_9 1.387(10) . ?
C7B_9 C8B_9 1.389(9) . ?
C7B_9 S1B_9 1.771(11) . ?
C8B_9 O6B_9 1.364(12) . ?
C8B_9 C9B_9 1.418(9) . ?
C9B_9 O7B_9 1.384(11) . ?
C9B_9 C10B_9 1.395(9) . ?
C10B_9 Te1B_9 2.130(10) . ?
C11B_9 O1B_9 1.384(13) . ?
C11B_9 C12B_9 1.408(9) . ?
C12B_9 O2B_9 1.380(14) . ?
C12B_9 C13B_9 1.418(10) . ?
C13B_9 C14B_9 1.390(10) . ?
C13B_9 O3B_9 1.390(13) . ?
C14B_9 S2B_9 1.780(12) . ?
C15B_9 C16B_9 1.397(10) . ?
C15B_9 S2B_9 1.798(13) . ?
C16B_9 O4B_9 1.381(14) . ?
C16B_9 C17B_9 1.404(11) . ?
C17B_9 O5B_9 1.364(15) . ?
C17B_9 C18B_9 1.429(10) . ?
C18B_9 S1B_9 1.767(12) . ?
C19B_9 O2B_9 1.415(7) . ?
C19B_9 C20B_9 1.470(7) . ?
C19B_9 H19C_9 0.9900 . ?
C19B_9 H19D_9 0.9900 . ?
C20B_9 C21B_9 1.482(8) . ?
C20B_9 H20C_9 0.9900 . ?
C20B_9 H20D_9 0.9900 . ?
C21B_9 C22B_9 1.512(8) . ?
C21B_9 H21C_9 0.9900 . ?
C21B_9 H21D_9 0.9900 . ?
C22B_9 H22D_9 0.9800 . ?
C22B_9 H22E_9 0.9800 . ?
C22B_9 H22F_9 0.9800 . ?
C23B_9 O3B_9 1.415(8) . ?
C23B_9 C24B_9 1.472(7) . ?
C23B_9 H23C_9 0.9900 . ?
C23B_9 H23D_9 0.9900 . ?
C24B_9 C25B_9 1.482(8) . ?
C24B_9 H24C_9 0.9900 . ?
C24B_9 H24D_9 0.9900 . ?
C25B_9 C26B_9 1.515(8) . ?
C25B_9 H25C_9 0.9900 . ?
C25B_9 H25D_9 0.9900 . ?
C26B_9 H26D_9 0.9800 . ?
C26B_9 H26E_9 0.9800 . ?
C26B_9 H26F_9 0.9800 . ?
C27B_9 O4B_9 1.415(8) . ?
C27B_9 C28B_9 1.474(7) . ?
C27B_9 H27C_9 0.9900 . ?
C27B_9 H27D_9 0.9900 . ?
C28B_9 C29B_9 1.481(8) . ?
C28B_9 H28C_9 0.9900 . ?
C28B_9 H28D_9 0.9900 . ?
C29B_9 C30B_9 1.513(8) . ?
C29B_9 H29C_9 0.9900 . ?
C29B_9 H29D_9 0.9900 . ?
C30B_9 H30D_9 0.9800 . ?
C30B_9 H30E_9 0.9800 . ?
C30B_9 H30F_9 0.9800 . ?
C31B_9 O5B_9 1.416(8) . ?
C31B_9 C32B_9 1.473(7) . ?
C31B_9 H31C_9 0.9900 . ?
C31B_9 H31D_9 0.9900 . ?
C32B_9 C33B_9 1.486(8) . ?
C32B_9 H32C_9 0.9900 . ?
C32B_9 H32D_9 0.9900 . ?
C33B_9 C34B_9 1.513(8) . ?
C33B_9 H33C_9 0.9900 . ?
C33B_9 H33D_9 0.9900 . ?
C34B_9 H34D_9 0.9800 . ?
C34B_9 H34E_9 0.9800 . ?
C34B_9 H34F_9 0.9800 . ?
C35B_9 O6B_9 1.419(7) . ?
C35B_9 C36B_9 1.475(7) . ?
C35B_9 H35C_9 0.9900 . ?
C35B_9 H35D_9 0.9900 . ?
C36B_9 C37B_9 1.480(8) . ?
C36B_9 H36C_9 0.9900 . ?
C36B_9 H36D_9 0.9900 . ?
C37B_9 C38B_9 1.508(8) . ?
C37B_9 H37C_9 0.9900 . ?
C37B_9 H37D_9 0.9900 . ?
C38B_9 H38D_9 0.9800 . ?
C38B_9 H38E_9 0.9800 . ?
C38B_9 H38F_9 0.9800 . ?
C39B_9 O7B_9 1.419(7) . ?
C39B_9 C40B_9 1.476(7) . ?
C39B_9 H39C_9 0.9900 . ?
C39B_9 H39D_9 0.9900 . ?
C40B_9 C41B_9 1.488(7) . ?
C40B_9 H40C_9 0.9900 . ?
C40B_9 H40D_9 0.9900 . ?
C41B_9 C42B_9 1.512(8) . ?
C41B_9 H41C_9 0.9900 . ?
C41B_9 H41D_9 0.9900 . ?
C42B_9 H42D_9 0.9800 . ?
C42B_9 H42E_9 0.9800 . ?
C42B_9 H42F_9 0.9800 . ?
O1A_9 Te1A_9 2.093(7) . ?
O1B_9 Te1B_9 2.075(7) . ?
Te1A_9 O1AB_9 1.909(8) . ?
Te1A_9 O2AB_9 2.058(9) . ?
Te1A_9 Te1B_9 3.137(3) . ?
Te1B_9 O2AB_9 1.918(10) . ?
Te1B_9 O1AB_9 2.092(7) . ?
C1A_10 C6A_10 1.367(14) . ?
C1A_10 C18A_10 1.372(14) . ?
C1A_10 C2A_10 1.409(13) . ?
C2A_10 C3A_10 1.393(13) . ?
C2A_10 C7A_10 1.401(14) . ?
C3A_10 C10A_10 1.391(13) . ?
C3A_10 C4A_10 1.457(13) . ?
C4A_10 C11A_10 1.391(14) . ?
C4A_10 C5A_10 1.404(13) . ?
C5A_10 C14A_10 1.396(14) . ?
C5A_10 C6A_10 1.403(14) . ?
C6A_10 C15A_10 1.380(14) . ?
C7A_10 C8A_10 1.379(14) . ?
C7A_10 S1A_10 1.770(15) . ?
C8A_10 O6A_10 1.375(19) . ?
C8A_10 C9A_10 1.413(14) . ?
C9A_10 C10A_10 1.385(14) . ?
C9A_10 O7A_10 1.386(17) . ?
C10A_10 Te1A_10 2.038(14) . ?
C11A_10 O1A_10 1.349(16) . ?
C11A_10 C12A_10 1.401(14) . ?
C12A_10 O2A_10 1.348(19) . ?
C12A_10 C13A_10 1.396(14) . ?
C13A_10 C14A_10 1.378(14) . ?
C13A_10 O3A_10 1.394(19) . ?
C14A_10 S2A_10 1.789(16) . ?
C15A_10 C16A_10 1.385(15) . ?
C15A_10 S2A_10 1.770(17) . ?
C16A_10 O4A_10 1.39(2) . ?
C16A_10 C17A_10 1.409(15) . ?
C17A_10 O5A_10 1.318(19) . ?
C17A_10 C18A_10 1.409(14) . ?
C18A_10 S1A_10 1.818(18) . ?
C19A_10 O2A_10 1.425(7) . ?
C19A_10 C20A_10 1.491(14) . ?
C19A_10 H19A_10 0.9900 . ?
C19A_10 H19B_10 0.9900 . ?
C20A_10 C21A_10 1.511(14) . ?
C20A_10 H20A_10 0.9900 . ?
C20A_10 H20B_10 0.9900 . ?
C21A_10 C22A_10 1.486(14) . ?
C21A_10 H21A_10 0.9900 . ?
C21A_10 H21B_10 0.9900 . ?
C22A_10 H22A_10 0.9800 . ?
C22A_10 H22B_10 0.9800 . ?
C22A_10 H22C_10 0.9800 . ?
C23A_10 O3A_10 1.420(7) . ?
C23A_10 C24A_10 1.471(19) . ?
C23A_10 H23A_10 0.9900 . ?
C23A_10 H23B_10 0.9900 . ?
C24A_10 C25A_10 1.48(2) . ?
C24A_10 H24A_10 0.9900 . ?
C24A_10 H24B_10 0.9900 . ?
C25A_10 C26A_10 1.51(2) . ?
C25A_10 H25A_10 0.9900 . ?
C25A_10 H25B_10 0.9900 . ?
C26A_10 H26A_10 0.9800 . ?
C26A_10 H26B_10 0.9800 . ?
C26A_10 H26C_10 0.9800 . ?
C27A_10 O4A_10 1.419(7) . ?
C27A_10 C28A_10 1.50(2) . ?
C27A_10 H27A_10 0.9900 . ?
C27A_10 H27B_10 0.9900 . ?
C28A_10 C29A_10 1.50(2) . ?
C28A_10 H28A_10 0.9900 . ?
C28A_10 H28B_10 0.9900 . ?
C29A_10 C30A_10 1.54(2) . ?
C29A_10 H29A_10 0.9900 . ?
C29A_10 H29B_10 0.9900 . ?
C30A_10 H30A_10 0.9800 . ?
C30A_10 H30B_10 0.9800 . ?
C30A_10 H30C_10 0.9800 . ?
C31A_10 O5A_10 1.422(7) . ?
C31A_10 C32A_10 1.467(19) . ?
C31A_10 H31A_10 0.9900 . ?
C31A_10 H31B_10 0.9900 . ?
C32A_10 C33A_10 1.48(2) . ?
C32A_10 H32A_10 0.9900 . ?
C32A_10 H32B_10 0.9900 . ?
C33A_10 C34A_10 1.52(2) . ?
C33A_10 H33A_10 0.9900 . ?
C33A_10 H33B_10 0.9900 . ?
C34A_10 H34A_10 0.9800 . ?
C34A_10 H34B_10 0.9800 . ?
C34A_10 H34C_10 0.9800 . ?
C35A_10 O6A_10 1.421(7) . ?
C35A_10 C36A_10 1.500(19) . ?
C35A_10 H35A_10 0.9900 . ?
C35A_10 H35B_10 0.9900 . ?
C36A_10 C37A_10 1.463(19) . ?
C36A_10 H36A_10 0.9900 . ?
C36A_10 H36B_10 0.9900 . ?
C37A_10 C38A_10 1.53(2) . ?
C37A_10 H37A_10 0.9900 . ?
C37A_10 H37B_10 0.9900 . ?
C38A_10 H38A_10 0.9800 . ?
C38A_10 H38B_10 0.9800 . ?
C38A_10 H38C_10 0.9800 . ?
C39A_10 O7A_10 1.426(7) . ?
C39A_10 C40A_10 1.483(19) . ?
C39A_10 H39A_10 0.9900 . ?
C39A_10 H39B_10 0.9900 . ?
C40A_10 C41A_10 1.503(19) . ?
C40A_10 H40A_10 0.9900 . ?
C40A_10 H40B_10 0.9900 . ?
C41A_10 C42A_10 1.522(19) . ?
C41A_10 H41A_10 0.9900 . ?
C41A_10 H41B_10 0.9900 . ?
C42A_10 H42A_10 0.9800 . ?
C42A_10 H42B_10 0.9800 . ?
C42A_10 H42C_10 0.9800 . ?
C1B_10 C6B_10 1.364(14) . ?
C1B_10 C2B_10 1.389(15) . ?
C1B_10 C18B_10 1.403(16) . ?
C2B_10 C7B_10 1.394(14) . ?
C2B_10 C3B_10 1.411(16) . ?
C3B_10 C10B_10 1.390(15) . ?
C3B_10 C4B_10 1.453(15) . ?
C4B_10 C11B_10 1.389(16) . ?
C4B_10 C5B_10 1.400(15) . ?
C5B_10 C14B_10 1.385(17) . ?
C5B_10 C6B_10 1.430(14) . ?
C6B_10 C15B_10 1.367(15) . ?
C7B_10 C8B_10 1.382(15) . ?
C7B_10 S1B_10 1.791(9) . ?
C8B_10 O6B_10 1.363(16) . ?
C8B_10 C9B_10 1.410(16) . ?
C9B_10 O7B_10 1.372(16) . ?
C9B_10 C10B_10 1.401(16) . ?
C10B_10 Te1B_10 2.057(13) . ?
C11B_10 O1B_10 1.350(15) . ?
C11B_10 C12B_10 1.399(16) . ?
C12B_10 O2B_10 1.388(16) . ?
C12B_10 C13B_10 1.425(16) . ?
C13B_10 O3B_10 1.385(17) . ?
C13B_10 C14B_10 1.389(16) . ?
C14B_10 S2B_10 1.835(14) . ?
C15B_10 C16B_10 1.375(17) . ?
C15B_10 S2B_10 1.758(17) . ?
C16B_10 O4B_10 1.397(18) . ?
C16B_10 C17B_10 1.412(19) . ?
C17B_10 C18B_10 1.430(18) . ?
C17B_10 O5B_10 1.48(2) . ?
C18B_10 S1B_10 1.763(17) . ?
C19B_10 O2B_10 1.416(7) . ?
C19B_10 C20B_10 1.495(18) . ?
C19B_10 H19C_10 0.9900 . ?
C19B_10 H19D_10 0.9900 . ?
C20B_10 C21B_10 1.493(19) . ?
C20B_10 H20C_10 0.9900 . ?
C20B_10 H20D_10 0.9900 . ?
C21B_10 C22B_10 1.505(19) . ?
C21B_10 H21C_10 0.9900 . ?
C21B_10 H21D_10 0.9900 . ?
C22B_10 H22D_10 0.9800 . ?
C22B_10 H22E_10 0.9800 . ?
C22B_10 H22F_10 0.9800 . ?
C23B_10 O3B_10 1.416(7) . ?
C23B_10 C24B_10 1.449(18) . ?
C23B_10 H23C_10 0.9900 . ?
C23B_10 H23D_10 0.9900 . ?
C24B_10 C25B_10 1.48(2) . ?
C24B_10 H24C_10 0.9900 . ?
C24B_10 H24D_10 0.9900 . ?
C25B_10 C26B_10 1.53(2) . ?
C25B_10 H25C_10 0.9900 . ?
C25B_10 H25D_10 0.9900 . ?
C26B_10 H26D_10 0.9800 . ?
C26B_10 H26E_10 0.9800 . ?
C26B_10 H26F_10 0.9800 . ?
C27B_10 O4B_10 1.419(7) . ?
C27B_10 C28B_10 1.46(2) . ?
C27B_10 H27C_10 0.9900 . ?
C27B_10 H27D_10 0.9900 . ?
C28B_10 C29B_10 1.51(2) . ?
C28B_10 H28C_10 0.9900 . ?
C28B_10 H28D_10 0.9900 . ?
C29B_10 C30B_10 1.52(2) . ?
C29B_10 H29C_10 0.9900 . ?
C29B_10 H29D_10 0.9900 . ?
C30B_10 H30D_10 0.9800 . ?
C30B_10 H30E_10 0.9800 . ?
C30B_10 H30F_10 0.9800 . ?
C31B_10 O5B_10 1.405(7) . ?
C31B_10 C32B_10 1.465(18) . ?
C31B_10 H31C_10 0.9900 . ?
C31B_10 H31D_10 0.9900 . ?
C32B_10 C33B_10 1.474(18) . ?
C32B_10 H32C_10 0.9900 . ?
C32B_10 H32D_10 0.9900 . ?
C33B_10 C34B_10 1.5123 . ?
C33B_10 H33C_10 0.9900 . ?
C33B_10 H33D_10 0.9900 . ?
C34B_10 H34D_10 0.9800 . ?
C34B_10 H34E_10 0.9800 . ?
C34B_10 H34F_10 0.9800 . ?
C35B_10 O6B_10 1.422(7) . ?
C35B_10 C36B_10 1.503(16) . ?
C35B_10 H35C_10 0.9900 . ?
C35B_10 H35D_10 0.9900 . ?
C36B_10 C37B_10 1.489(18) . ?
C36B_10 H36C_10 0.9900 . ?
C36B_10 H36D_10 0.9900 . ?
C37B_10 C38B_10 1.50(2) . ?
C37B_10 H37C_10 0.9900 . ?
C37B_10 H37D_10 0.9900 . ?
C38B_10 H38D_10 0.9800 . ?
C38B_10 H38E_10 0.9800 . ?
C38B_10 H38F_10 0.9800 . ?
C39B_10 O7B_10 1.420(7) . ?
C39B_10 C40B_10 1.506(19) . ?
C39B_10 H39C_10 0.9900 . ?
C39B_10 H39D_10 0.9900 . ?
C40B_10 C41B_10 1.496(19) . ?
C40B_10 H40C_10 0.9900 . ?
C40B_10 H40D_10 0.9900 . ?
C41B_10 C42B_10 1.523(19) . ?
C41B_10 H41C_10 0.9900 . ?
C41B_10 H41D_10 0.9900 . ?
C42B_10 H42D_10 0.9800 . ?
C42B_10 H42E_10 0.9800 . ?
C42B_10 H42F_10 0.9800 . ?
O1A_10 Te1A_10 2.082(12) . ?
O1B_10 Te1B_10 2.074(11) . ?
Te1A_10 O1AB_10 1.912(13) . ?
Te1A_10 O2AB_10 2.070(12) . ?
Te1A_10 Te1B_10 3.124(3) . ?
Te1B_10 O2AB_10 1.883(13) . ?
Te1B_10 O1AB_10 2.086(12) . ?

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
C6A_1 C1A_1 C18A_1 122.9(6) . . ?
C6A_1 C1A_1 C2A_1 119.7(6) . . ?
C18A_1 C1A_1 C2A_1 117.3(6) . . ?
C7A_1 C2A_1 C3A_1 127.1(6) . . ?
C7A_1 C2A_1 C1A_1 111.2(5) . . ?
C3A_1 C2A_1 C1A_1 121.5(5) . . ?
C2A_1 C3A_1 C10A_1 112.7(5) . . ?
C2A_1 C3A_1 C4A_1 118.4(5) . . ?
C10A_1 C3A_1 C4A_1 128.9(6) . . ?
C11A_1 C4A_1 C5A_1 117.0(5) . . ?
C11A_1 C4A_1 C3A_1 124.8(5) . . ?
C5A_1 C4A_1 C3A_1 117.8(5) . . ?
C14A_1 C5A_1 C6A_1 113.4(5) . . ?
C14A_1 C5A_1 C4A_1 124.5(6) . . ?
C6A_1 C5A_1 C4A_1 121.9(5) . . ?
C1A_1 C6A_1 C15A_1 122.1(6) . . ?
C1A_1 C6A_1 C5A_1 120.6(6) . . ?
C15A_1 C6A_1 C5A_1 117.1(6) . . ?
C8A_1 C7A_1 C2A_1 118.3(6) . . ?
C8A_1 C7A_1 S1A_1 131.3(5) . . ?
C2A_1 C7A_1 S1A_1 110.4(5) . . ?
O6A_1 C8A_1 C7A_1 127.8(6) . . ?
O6A_1 C8A_1 C9A_1 115.1(6) . . ?
C7A_1 C8A_1 C9A_1 117.1(6) . . ?
O7A_1 C9A_1 C10A_1 113.7(6) . . ?
O7A_1 C9A_1 C8A_1 123.2(6) . . ?
C10A_1 C9A_1 C8A_1 122.7(7) . . ?
C9A_1 C10A_1 C3A_1 121.6(6) . . ?
C9A_1 C10A_1 Te1A_1 121.0(5) . . ?
C3A_1 C10A_1 Te1A_1 117.3(5) . . ?
O1A_1 C11A_1 C4A_1 121.7(6) . . ?
O1A_1 C11A_1 C12A_1 119.6(6) . . ?
C4A_1 C11A_1 C12A_1 118.7(6) . . ?
O2A_1 C12A_1 C11A_1 119.7(6) . . ?
O2A_1 C12A_1 C13A_1 117.4(6) . . ?
C11A_1 C12A_1 C13A_1 122.8(6) . . ?
O3A_1 C13A_1 C14A_1 127.8(6) . . ?
O3A_1 C13A_1 C12A_1 113.8(6) . . ?
C14A_1 C13A_1 C12A_1 118.4(6) . . ?
C13A_1 C14A_1 C5A_1 118.2(6) . . ?
C13A_1 C14A_1 S2A_1 133.4(5) . . ?
C5A_1 C14A_1 S2A_1 108.3(5) . . ?
C6A_1 C15A_1 C16A_1 117.0(7) . . ?
C6A_1 C15A_1 S2A_1 108.6(5) . . ?
C16A_1 C15A_1 S2A_1 134.3(6) . . ?
O4A_1 C16A_1 C15A_1 121.5(7) . . ?
O4A_1 C16A_1 C17A_1 117.8(7) . . ?
C15A_1 C16A_1 C17A_1 120.4(7) . . ?
O5A_1 C17A_1 C18A_1 119.8(6) . . ?
O5A_1 C17A_1 C16A_1 119.1(6) . . ?
C18A_1 C17A_1 C16A_1 121.1(7) . . ?
C1A_1 C18A_1 C17A_1 116.5(6) . . ?
C1A_1 C18A_1 S1A_1 109.2(5) . . ?
C17A_1 C18A_1 S1A_1 134.2(6) . . ?
O2A_1 C19A_1 C20A_1 108.9(6) . . ?
O2A_1 C19A_1 H19A_1 109.9 . . ?
C20A_1 C19A_1 H19A_1 109.9 . . ?
O2A_1 C19A_1 H19B_1 109.9 . . ?
C20A_1 C19A_1 H19B_1 109.9 . . ?
H19A_1 C19A_1 H19B_1 108.3 . . ?
C21A_1 C20A_1 C19A_1 113.3(7) . . ?
C21A_1 C20A_1 H20A_1 108.9 . . ?
C19A_1 C20A_1 H20A_1 108.9 . . ?
C21A_1 C20A_1 H20B_1 108.9 . . ?
C19A_1 C20A_1 H20B_1 108.9 . . ?
H20A_1 C20A_1 H20B_1 107.7 . . ?
C20A_1 C21A_1 C22A_1 114.2(7) . . ?
C20A_1 C21A_1 H21A_1 108.7 . . ?
C22A_1 C21A_1 H21A_1 108.7 . . ?
C20A_1 C21A_1 H21B_1 108.7 . . ?
C22A_1 C21A_1 H21B_1 108.7 . . ?
H21A_1 C21A_1 H21B_1 107.6 . . ?
C21A_1 C22A_1 H22A_1 109.5 . . ?
C21A_1 C22A_1 H22B_1 109.5 . . ?
H22A_1 C22A_1 H22B_1 109.5 . . ?
C21A_1 C22A_1 H22C_1 109.5 . . ?
H22A_1 C22A_1 H22C_1 109.5 . . ?
H22B_1 C22A_1 H22C_1 109.5 . . ?
O3A_1 C23A_1 C24A_1 113.6(7) . . ?
O3A_1 C23A_1 H23A_1 108.9 . . ?
C24A_1 C23A_1 H23A_1 108.9 . . ?
O3A_1 C23A_1 H23B_1 108.9 . . ?
C24A_1 C23A_1 H23B_1 108.9 . . ?
H23A_1 C23A_1 H23B_1 107.7 . . ?
C23A_1 C24A_1 C25A_1 111.1(9) . . ?
C23A_1 C24A_1 H24A_1 109.4 . . ?
C25A_1 C24A_1 H24A_1 109.4 . . ?
C23A_1 C24A_1 H24B_1 109.4 . . ?
C25A_1 C24A_1 H24B_1 109.4 . . ?
H24A_1 C24A_1 H24B_1 108.0 . . ?
C24A_1 C25A_1 C26A_1 111.5(10) . . ?
C24A_1 C25A_1 H25A_1 109.3 . . ?
C26A_1 C25A_1 H25A_1 109.3 . . ?
C24A_1 C25A_1 H25B_1 109.3 . . ?
C26A_1 C25A_1 H25B_1 109.3 . . ?
H25A_1 C25A_1 H25B_1 108.0 . . ?
C25A_1 C26A_1 H26A_1 109.5 . . ?
C25A_1 C26A_1 H26B_1 109.5 . . ?
H26A_1 C26A_1 H26B_1 109.5 . . ?
C25A_1 C26A_1 H26C_1 109.5 . . ?
H26A_1 C26A_1 H26C_1 109.5 . . ?
H26B_1 C26A_1 H26C_1 109.5 . . ?
O4A_1 C27A_1 C28A_1 117.0(10) . . ?
O4A_1 C27A_1 H27A_1 108.1 . . ?
C28A_1 C27A_1 H27A_1 108.1 . . ?
O4A_1 C27A_1 H27B_1 108.1 . . ?
C28A_1 C27A_1 H27B_1 108.1 . . ?
H27A_1 C27A_1 H27B_1 107.3 . . ?
C27A_1 C28A_1 C29A_1 122.0(13) . . ?
C27A_1 C28A_1 H28A_1 106.8 . . ?
C29A_1 C28A_1 H28A_1 106.8 . . ?
C27A_1 C28A_1 H28B_1 106.8 . . ?
C29A_1 C28A_1 H28B_1 106.8 . . ?
H28A_1 C28A_1 H28B_1 106.7 . . ?
C28A_1 C29A_1 C30A_1 109.9(14) . . ?
C28A_1 C29A_1 H29A_1 109.7 . . ?
C30A_1 C29A_1 H29A_1 109.7 . . ?
C28A_1 C29A_1 H29B_1 109.7 . . ?
C30A_1 C29A_1 H29B_1 109.7 . . ?
H29A_1 C29A_1 H29B_1 108.2 . . ?
C29A_1 C30A_1 H30A_1 109.5 . . ?
C29A_1 C30A_1 H30B_1 109.5 . . ?
H30A_1 C30A_1 H30B_1 109.5 . . ?
C29A_1 C30A_1 H30C_1 109.5 . . ?
H30A_1 C30A_1 H30C_1 109.5 . . ?
H30B_1 C30A_1 H30C_1 109.5 . . ?
O5A_1 C31A_1 C32A_1 112.3(7) . . ?
O5A_1 C31A_1 H31A_1 109.1 . . ?
C32A_1 C31A_1 H31A_1 109.1 . . ?
O5A_1 C31A_1 H31B_1 109.1 . . ?
C32A_1 C31A_1 H31B_1 109.1 . . ?
H31A_1 C31A_1 H31B_1 107.9 . . ?
C31A_1 C32A_1 C33A_1 112.5(8) . . ?
C31A_1 C32A_1 H32A_1 109.1 . . ?
C33A_1 C32A_1 H32A_1 109.1 . . ?
C31A_1 C32A_1 H32B_1 109.1 . . ?
C33A_1 C32A_1 H32B_1 109.1 . . ?
H32A_1 C32A_1 H32B_1 107.8 . . ?
C32A_1 C33A_1 C34A_1 115.0(9) . . ?
C32A_1 C33A_1 H33A_1 108.5 . . ?
C34A_1 C33A_1 H33A_1 108.5 . . ?
C32A_1 C33A_1 H33B_1 108.5 . . ?
C34A_1 C33A_1 H33B_1 108.5 . . ?
H33A_1 C33A_1 H33B_1 107.5 . . ?
C33A_1 C34A_1 H34A_1 109.5 . . ?
C33A_1 C34A_1 H34B_1 109.5 . . ?
H34A_1 C34A_1 H34B_1 109.5 . . ?
C33A_1 C34A_1 H34C_1 109.5 . . ?
H34A_1 C34A_1 H34C_1 109.5 . . ?
H34B_1 C34A_1 H34C_1 109.5 . . ?
O6A_1 C35A_1 C36A_1 113.5(6) . . ?
O6A_1 C35A_1 H35A_1 108.9 . . ?
C36A_1 C35A_1 H35A_1 108.9 . . ?
O6A_1 C35A_1 H35B_1 108.9 . . ?
C36A_1 C35A_1 H35B_1 108.9 . . ?
H35A_1 C35A_1 H35B_1 107.7 . . ?
C35A_1 C36A_1 C37A_1 113.9(7) . . ?
C35A_1 C36A_1 H36A_1 108.8 . . ?
C37A_1 C36A_1 H36A_1 108.8 . . ?
C35A_1 C36A_1 H36B_1 108.8 . . ?
C37A_1 C36A_1 H36B_1 108.8 . . ?
H36A_1 C36A_1 H36B_1 107.7 . . ?
C36A_1 C37A_1 C38A_1 112.3(8) . . ?
C36A_1 C37A_1 H37A_1 109.1 . . ?
C38A_1 C37A_1 H37A_1 109.1 . . ?
C36A_1 C37A_1 H37B_1 109.1 . . ?
C38A_1 C37A_1 H37B_1 109.1 . . ?
H37A_1 C37A_1 H37B_1 107.9 . . ?
C37A_1 C38A_1 H38A_1 109.5 . . ?
C37A_1 C38A_1 H38B_1 109.5 . . ?
H38A_1 C38A_1 H38B_1 109.5 . . ?
C37A_1 C38A_1 H38C_1 109.5 . . ?
H38A_1 C38A_1 H38C_1 109.5 . . ?
H38B_1 C38A_1 H38C_1 109.5 . . ?
O7A_1 C39A_1 C40A_1 111.1(6) . . ?
O7A_1 C39A_1 H39A_1 109.4 . . ?
C40A_1 C39A_1 H39A_1 109.4 . . ?
O7A_1 C39A_1 H39B_1 109.4 . . ?
C40A_1 C39A_1 H39B_1 109.4 . . ?
H39A_1 C39A_1 H39B_1 108.0 . . ?
C39A_1 C40A_1 C41A_1 114.0(7) . . ?
C39A_1 C40A_1 H40A_1 108.8 . . ?
C41A_1 C40A_1 H40A_1 108.8 . . ?
C39A_1 C40A_1 H40B_1 108.8 . . ?
C41A_1 C40A_1 H40B_1 108.8 . . ?
H40A_1 C40A_1 H40B_1 107.6 . . ?
C40A_1 C41A_1 C42A_1 113.9(8) . . ?
C40A_1 C41A_1 H41A_1 108.8 . . ?
C42A_1 C41A_1 H41A_1 108.8 . . ?
C40A_1 C41A_1 H41B_1 108.8 . . ?
C42A_1 C41A_1 H41B_1 108.8 . . ?
H41A_1 C41A_1 H41B_1 107.7 . . ?
C41A_1 C42A_1 H42A_1 109.5 . . ?
C41A_1 C42A_1 H42B_1 109.5 . . ?
H42A_1 C42A_1 H42B_1 109.5 . . ?
C41A_1 C42A_1 H42C_1 109.5 . . ?
H42A_1 C42A_1 H42C_1 109.5 . . ?
H42B_1 C42A_1 H42C_1 109.5 . . ?
C6B_1 C1B_1 C18B_1 123.1(7) . . ?
C6B_1 C1B_1 C2B_1 119.6(7) . . ?
C18B_1 C1B_1 C2B_1 117.2(7) . . ?
C1B_1 C2B_1 C7B_1 112.5(6) . . ?
C1B_1 C2B_1 C3B_1 122.8(6) . . ?
C7B_1 C2B_1 C3B_1 124.7(7) . . ?
C10B_1 C3B_1 C2B_1 114.7(6) . . ?
C10B_1 C3B_1 C4B_1 127.6(7) . . ?
C2B_1 C3B_1 C4B_1 117.7(6) . . ?
C11B_1 C4B_1 C5B_1 116.4(7) . . ?
C11B_1 C4B_1 C3B_1 125.5(7) . . ?
C5B_1 C4B_1 C3B_1 117.6(7) . . ?
C14B_1 C5B_1 C4B_1 125.2(8) . . ?
C14B_1 C5B_1 C6B_1 112.5(7) . . ?
C4B_1 C5B_1 C6B_1 122.1(6) . . ?
C1B_1 C6B_1 C15B_1 122.0(8) . . ?
C1B_1 C6B_1 C5B_1 120.0(7) . . ?
C15B_1 C6B_1 C5B_1 117.5(7) . . ?
C8B_1 C7B_1 C2B_1 118.5(7) . . ?
C8B_1 C7B_1 S1B_1 131.5(6) . . ?
C2B_1 C7B_1 S1B_1 110.0(5) . . ?
O6B_1 C8B_1 C7B_1 120.2(8) . . ?
O6B_1 C8B_1 C9B_1 120.1(7) . . ?
C7B_1 C8B_1 C9B_1 119.3(7) . . ?
O7B_1 C9B_1 C10B_1 117.0(7) . . ?
O7B_1 C9B_1 C8B_1 123.1(6) . . ?
C10B_1 C9B_1 C8B_1 119.6(7) . . ?
C9B_1 C10B_1 C3B_1 122.9(7) . . ?
C9B_1 C10B_1 Te1B_1 117.7(5) . . ?
C3B_1 C10B_1 Te1B_1 119.2(5) . . ?
O1B_1 C11B_1 C4B_1 120.5(7) . . ?
O1B_1 C11B_1 C12B_1 119.6(8) . . ?
C4B_1 C11B_1 C12B_1 119.9(8) . . ?
O2B_1 C12B_1 C11B_1 118.5(9) . . ?
O2B_1 C12B_1 C13B_1 119.1(7) . . ?
C11B_1 C12B_1 C13B_1 122.4(9) . . ?
O3B_1 C13B_1 C14B_1 129.3(9) . . ?
O3B_1 C13B_1 C12B_1 112.8(8) . . ?
C14B_1 C13B_1 C12B_1 117.9(8) . . ?
C13B_1 C14B_1 C5B_1 118.1(8) . . ?
C13B_1 C14B_1 S2B_1 131.9(6) . . ?
C5B_1 C14B_1 S2B_1 109.6(7) . . ?
C6B_1 C15B_1 C16B_1 116.9(9) . . ?
C6B_1 C15B_1 S2B_1 107.6(7) . . ?
C16B_1 C15B_1 S2B_1 135.5(7) . . ?
O4B_1 C16B_1 C15B_1 117.1(10) . . ?
O4B_1 C16B_1 C17B_1 121.1(10) . . ?
C15B_1 C16B_1 C17B_1 121.5(9) . . ?
O5B_1 C17B_1 C16B_1 114.6(9) . . ?
O5B_1 C17B_1 C18B_1 125.0(10) . . ?
C16B_1 C17B_1 C18B_1 120.2(10) . . ?
C1B_1 C18B_1 C17B_1 116.1(8) . . ?
C1B_1 C18B_1 S1B_1 107.8(6) . . ?
C17B_1 C18B_1 S1B_1 136.0(7) . . ?
O2B_1 C19B_1 C20B_1 109.9(8) . . ?
O2B_1 C19B_1 H19C_1 109.7 . . ?
C20B_1 C19B_1 H19C_1 109.7 . . ?
O2B_1 C19B_1 H19D_1 109.7 . . ?
C20B_1 C19B_1 H19D_1 109.7 . . ?
H19C_1 C19B_1 H19D_1 108.2 . . ?
C19B_1 C20B_1 C21B_1 113.2(10) . . ?
C19B_1 C20B_1 H20C_1 108.9 . . ?
C21B_1 C20B_1 H20C_1 108.9 . . ?
C19B_1 C20B_1 H20D_1 108.9 . . ?
C21B_1 C20B_1 H20D_1 108.9 . . ?
H20C_1 C20B_1 H20D_1 107.8 . . ?
C20B_1 C21B_1 C22B_1 113.6(11) . . ?
C20B_1 C21B_1 H21C_1 108.8 . . ?
C22B_1 C21B_1 H21C_1 108.8 . . ?
C20B_1 C21B_1 H21D_1 108.8 . . ?
C22B_1 C21B_1 H21D_1 108.8 . . ?
H21C_1 C21B_1 H21D_1 107.7 . . ?
C21B_1 C22B_1 H22D_1 109.5 . . ?
C21B_1 C22B_1 H22E_1 109.5 . . ?
H22D_1 C22B_1 H22E_1 109.5 . . ?
C21B_1 C22B_1 H22F_1 109.5 . . ?
H22D_1 C22B_1 H22F_1 109.5 . . ?
H22E_1 C22B_1 H22F_1 109.5 . . ?
O3B_1 C23B_1 C24B_1 108.7(7) . . ?
O3B_1 C23B_1 H23C_1 109.9 . . ?
C24B_1 C23B_1 H23C_1 109.9 . . ?
O3B_1 C23B_1 H23D_1 109.9 . . ?
C24B_1 C23B_1 H23D_1 109.9 . . ?
H23C_1 C23B_1 H23D_1 108.3 . . ?
C25B_1 C24B_1 C23B_1 117.2(10) . . ?
C25B_1 C24B_1 H24C_1 108.0 . . ?
C23B_1 C24B_1 H24C_1 108.0 . . ?
C25B_1 C24B_1 H24D_1 108.0 . . ?
C23B_1 C24B_1 H24D_1 108.0 . . ?
H24C_1 C24B_1 H24D_1 107.2 . . ?
C24B_1 C25B_1 C26B_1 108.7(11) . . ?
C24B_1 C25B_1 H25C_1 109.9 . . ?
C26B_1 C25B_1 H25C_1 109.9 . . ?
C24B_1 C25B_1 H25D_1 109.9 . . ?
C26B_1 C25B_1 H25D_1 109.9 . . ?
H25C_1 C25B_1 H25D_1 108.3 . . ?
C25B_1 C26B_1 H26D_1 109.5 . . ?
C25B_1 C26B_1 H26E_1 109.5 . . ?
H26D_1 C26B_1 H26E_1 109.5 . . ?
C25B_1 C26B_1 H26F_1 109.5 . . ?
H26D_1 C26B_1 H26F_1 109.5 . . ?
H26E_1 C26B_1 H26F_1 109.5 . . ?
O4B_1 C27B_1 C28B_1 113.5(9) . . ?
O4B_1 C27B_1 H27C_1 108.9 . . ?
C28B_1 C27B_1 H27C_1 108.9 . . ?
O4B_1 C27B_1 H27D_1 108.9 . . ?
C28B_1 C27B_1 H27D_1 108.9 . . ?
H27C_1 C27B_1 H27D_1 107.7 . . ?
C27B_1 C28B_1 C29B_1 105.7(9) . . ?
C27B_1 C28B_1 H28C_1 110.6 . . ?
C29B_1 C28B_1 H28C_1 110.6 . . ?
C27B_1 C28B_1 H28D_1 110.6 . . ?
C29B_1 C28B_1 H28D_1 110.6 . . ?
H28C_1 C28B_1 H28D_1 108.7 . . ?
C28B_1 C29B_1 C30B_1 113.1(10) . . ?
C28B_1 C29B_1 H29C_1 109.0 . . ?
C30B_1 C29B_1 H29C_1 109.0 . . ?
C28B_1 C29B_1 H29D_1 109.0 . . ?
C30B_1 C29B_1 H29D_1 109.0 . . ?
H29C_1 C29B_1 H29D_1 107.8 . . ?
C29B_1 C30B_1 H30D_1 109.5 . . ?
C29B_1 C30B_1 H30E_1 109.5 . . ?
H30D_1 C30B_1 H30E_1 109.5 . . ?
C29B_1 C30B_1 H30F_1 109.5 . . ?
H30D_1 C30B_1 H30F_1 109.5 . . ?
H30E_1 C30B_1 H30F_1 109.5 . . ?
O5B_1 C31B_1 C32B_1 110.6(9) . . ?
O5B_1 C31B_1 H31C_1 109.5 . . ?
C32B_1 C31B_1 H31C_1 109.5 . . ?
O5B_1 C31B_1 H31D_1 109.5 . . ?
C32B_1 C31B_1 H31D_1 109.5 . . ?
H31C_1 C31B_1 H31D_1 108.1 . . ?
C31B_1 C32B_1 C33B_1 115.0(13) . . ?
C31B_1 C32B_1 H32C_1 108.5 . . ?
C33B_1 C32B_1 H32C_1 108.5 . . ?
C31B_1 C32B_1 H32D_1 108.5 . . ?
C33B_1 C32B_1 H32D_1 108.5 . . ?
H32C_1 C32B_1 H32D_1 107.5 . . ?
C32B_1 C33B_1 C34B_1 114.3(16) . . ?
C32B_1 C33B_1 H33C_1 108.7 . . ?
C34B_1 C33B_1 H33C_1 108.7 . . ?
C32B_1 C33B_1 H33D_1 108.7 . . ?
C34B_1 C33B_1 H33D_1 108.7 . . ?
H33C_1 C33B_1 H33D_1 107.6 . . ?
C33B_1 C34B_1 H34D_1 109.5 . . ?
C33B_1 C34B_1 H34E_1 109.5 . . ?
H34D_1 C34B_1 H34E_1 109.5 . . ?
C33B_1 C34B_1 H34F_1 109.5 . . ?
H34D_1 C34B_1 H34F_1 109.5 . . ?
H34E_1 C34B_1 H34F_1 109.5 . . ?
O6B_1 C35B_1 C36B_1 110.6(8) . . ?
O6B_1 C35B_1 H35C_1 109.5 . . ?
C36B_1 C35B_1 H35C_1 109.5 . . ?
O6B_1 C35B_1 H35D_1 109.5 . . ?
C36B_1 C35B_1 H35D_1 109.5 . . ?
H35C_1 C35B_1 H35D_1 108.1 . . ?
C37B_1 C36B_1 C35B_1 114.9(11) . . ?
C37B_1 C36B_1 H36C_1 108.5 . . ?
C35B_1 C36B_1 H36C_1 108.5 . . ?
C37B_1 C36B_1 H36D_1 108.5 . . ?
C35B_1 C36B_1 H36D_1 108.5 . . ?
H36C_1 C36B_1 H36D_1 107.5 . . ?
C36B_1 C37B_1 C38B_1 108.5(11) . . ?
C36B_1 C37B_1 H37C_1 110.0 . . ?
C38B_1 C37B_1 H37C_1 110.0 . . ?
C36B_1 C37B_1 H37D_1 110.0 . . ?
C38B_1 C37B_1 H37D_1 110.0 . . ?
H37C_1 C37B_1 H37D_1 108.4 . . ?
C37B_1 C38B_1 H38D_1 109.5 . . ?
C37B_1 C38B_1 H38E_1 109.5 . . ?
H38D_1 C38B_1 H38E_1 109.5 . . ?
C37B_1 C38B_1 H38F_1 109.5 . . ?
H38D_1 C38B_1 H38F_1 109.5 . . ?
H38E_1 C38B_1 H38F_1 109.5 . . ?
O7B_1 C39B_1 C40B_1 110.4(6) . . ?
O7B_1 C39B_1 H39C_1 109.6 . . ?
C40B_1 C39B_1 H39C_1 109.6 . . ?
O7B_1 C39B_1 H39D_1 109.6 . . ?
C40B_1 C39B_1 H39D_1 109.6 . . ?
H39C_1 C39B_1 H39D_1 108.1 . . ?
C39B_1 C40B_1 C41B_1 114.3(6) . . ?
C39B_1 C40B_1 H40C_1 108.7 . . ?
C41B_1 C40B_1 H40C_1 108.7 . . ?
C39B_1 C40B_1 H40D_1 108.7 . . ?
C41B_1 C40B_1 H40D_1 108.7 . . ?
H40C_1 C40B_1 H40D_1 107.6 . . ?
C40B_1 C41B_1 C42B_1 112.0(7) . . ?
C40B_1 C41B_1 H41C_1 109.2 . . ?
C42B_1 C41B_1 H41C_1 109.2 . . ?
C40B_1 C41B_1 H41D_1 109.2 . . ?
C42B_1 C41B_1 H41D_1 109.2 . . ?
H41C_1 C41B_1 H41D_1 107.9 . . ?
C41B_1 C42B_1 H42D_1 109.5 . . ?
C41B_1 C42B_1 H42E_1 109.5 . . ?
H42D_1 C42B_1 H42E_1 109.5 . . ?
C41B_1 C42B_1 H42F_1 109.5 . . ?
H42D_1 C42B_1 H42F_1 109.5 . . ?
H42E_1 C42B_1 H42F_1 109.5 . . ?
C11A_1 O1A_1 Te1A_1 122.2(4) . . ?
C12A_1 O2A_1 C19A_1 115.8(6) . . ?
C13A_1 O3A_1 C23A_1 121.6(6) . . ?
C16A_1 O4A_1 C27A_1 123.8(10) . . ?
C17A_1 O5A_1 C31A_1 113.7(7) . . ?
C8A_1 O6A_1 C35A_1 121.6(6) . . ?
C9A_1 O7A_1 C39A_1 118.8(5) . . ?
C11B_1 O1B_1 Te1B_1 125.0(5) . . ?
C12B_1 O2B_1 C19B_1 115.0(8) . . ?
C13B_1 O3B_1 C23B_1 119.1(8) . . ?
C16B_1 O4B_1 C27B_1 116.2(13) . . ?
C17B_1 O5B_1 C31B_1 120.5(8) . . ?
C8B_1 O6B_1 C35B_1 119.2(8) . . ?
C9B_1 O7B_1 C39B_1 120.3(7) . . ?
C18A_1 S1A_1 C7A_1 91.9(3) . . ?
C15A_1 S2A_1 C14A_1 92.6(3) . . ?
C7B_1 S1B_1 C18B_1 92.5(4) . . ?
C15B_1 S2B_1 C14B_1 92.7(4) . . ?
O1AB_1 Te1A_1 O2AB_1 76.46(19) . . ?
O1AB_1 Te1A_1 O1A_1 82.1(2) . . ?
O2AB_1 Te1A_1 O1A_1 156.5(2) . . ?
O1AB_1 Te1A_1 C10A_1 105.2(3) . . ?
O2AB_1 Te1A_1 C10A_1 87.6(2) . . ?
O1A_1 Te1A_1 C10A_1 88.9(2) . . ?
O1AB_1 Te1A_1 Te1B_1 40.24(13) . . ?
O2AB_1 Te1A_1 Te1B_1 36.24(14) . . ?
O1A_1 Te1A_1 Te1B_1 121.51(15) . . ?
C10A_1 Te1A_1 Te1B_1 96.6(2) . . ?
O2AB_1 Te1B_1 O1B_1 83.4(2) . . ?
O2AB_1 Te1B_1 O1AB_1 76.45(19) . . ?
O1B_1 Te1B_1 O1AB_1 157.5(2) . . ?
O2AB_1 Te1B_1 C10B_1 104.0(3) . . ?
O1B_1 Te1B_1 C10B_1 87.0(3) . . ?
O1AB_1 Te1B_1 C10B_1 88.2(3) . . ?
O2AB_1 Te1B_1 Te1A_1 40.15(14) . . ?
O1B_1 Te1B_1 Te1A_1 122.68(17) . . ?
O1AB_1 Te1B_1 Te1A_1 36.32(13) . . ?
C10B_1 Te1B_1 Te1A_1 96.3(2) . . ?
Te1A_1 O1AB_1 Te1B_1 103.4(2) . . ?
Te1B_1 O2AB_1 Te1A_1 103.6(2) . . ?
C6A_2 C1A_2 C18A_2 124.2(6) . . ?
C6A_2 C1A_2 C2A_2 119.1(6) . . ?
C18A_2 C1A_2 C2A_2 116.3(6) . . ?
C7A_2 C2A_2 C3A_2 125.7(6) . . ?
C7A_2 C2A_2 C1A_2 112.4(6) . . ?
C3A_2 C2A_2 C1A_2 121.4(6) . . ?
C2A_2 C3A_2 C10A_2 114.9(6) . . ?
C2A_2 C3A_2 C4A_2 119.6(6) . . ?
C10A_2 C3A_2 C4A_2 125.4(6) . . ?
C11A_2 C4A_2 C5A_2 116.2(6) . . ?
C11A_2 C4A_2 C3A_2 125.6(6) . . ?
C5A_2 C4A_2 C3A_2 117.2(5) . . ?
C14A_2 C5A_2 C6A_2 112.8(6) . . ?
C14A_2 C5A_2 C4A_2 125.4(6) . . ?
C6A_2 C5A_2 C4A_2 121.3(6) . . ?
C1A_2 C6A_2 C15A_2 120.7(6) . . ?
C1A_2 C6A_2 C5A_2 121.4(6) . . ?
C15A_2 C6A_2 C5A_2 117.0(6) . . ?
C8A_2 C7A_2 C2A_2 119.0(6) . . ?
C8A_2 C7A_2 S1A_2 130.8(6) . . ?
C2A_2 C7A_2 S1A_2 109.9(5) . . ?
O6A_2 C8A_2 C7A_2 123.5(7) . . ?
O6A_2 C8A_2 C9A_2 119.6(7) . . ?
C7A_2 C8A_2 C9A_2 116.4(7) . . ?
O7A_2 C9A_2 C8A_2 121.8(6) . . ?
O7A_2 C9A_2 C10A_2 114.3(6) . . ?
C8A_2 C9A_2 C10A_2 123.7(7) . . ?
C3A_2 C10A_2 C9A_2 119.8(6) . . ?
C3A_2 C10A_2 Te1A_2 120.6(5) . . ?
C9A_2 C10A_2 Te1A_2 119.2(5) . . ?
O1A_2 C11A_2 C12A_2 119.8(6) . . ?
O1A_2 C11A_2 C4A_2 121.2(6) . . ?
C12A_2 C11A_2 C4A_2 118.9(6) . . ?
O2A_2 C12A_2 C11A_2 118.1(6) . . ?
O2A_2 C12A_2 C13A_2 118.8(6) . . ?
C11A_2 C12A_2 C13A_2 123.1(7) . . ?
O3A_2 C13A_2 C14A_2 125.9(7) . . ?
O3A_2 C13A_2 C12A_2 115.5(6) . . ?
C14A_2 C13A_2 C12A_2 118.6(7) . . ?
C13A_2 C14A_2 C5A_2 117.7(7) . . ?
C13A_2 C14A_2 S2A_2 131.9(6) . . ?
C5A_2 C14A_2 S2A_2 109.3(5) . . ?
C6A_2 C15A_2 C16A_2 117.3(7) . . ?
C6A_2 C15A_2 S2A_2 108.8(5) . . ?
C16A_2 C15A_2 S2A_2 133.5(6) . . ?
O4A_2 C16A_2 C15A_2 118.0(7) . . ?
O4A_2 C16A_2 C17A_2 120.9(7) . . ?
C15A_2 C16A_2 C17A_2 121.1(7) . . ?
O5A_2 C17A_2 C18A_2 119.2(7) . . ?
O5A_2 C17A_2 C16A_2 120.7(6) . . ?
C18A_2 C17A_2 C16A_2 120.2(7) . . ?
C1A_2 C18A_2 C17A_2 116.4(7) . . ?
C1A_2 C18A_2 S1A_2 108.9(5) . . ?
C17A_2 C18A_2 S1A_2 134.4(6) . . ?
O2A_2 C19A_2 C20A_2 115.1(6) . . ?
O2A_2 C19A_2 H19A_2 108.5 . . ?
C20A_2 C19A_2 H19A_2 108.5 . . ?
O2A_2 C19A_2 H19B_2 108.5 . . ?
C20A_2 C19A_2 H19B_2 108.5 . . ?
H19A_2 C19A_2 H19B_2 107.5 . . ?
C19A_2 C20A_2 C21A_2 113.4(7) . . ?
C19A_2 C20A_2 H20A_2 108.9 . . ?
C21A_2 C20A_2 H20A_2 108.9 . . ?
C19A_2 C20A_2 H20B_2 108.9 . . ?
C21A_2 C20A_2 H20B_2 108.9 . . ?
H20A_2 C20A_2 H20B_2 107.7 . . ?
C20A_2 C21A_2 C22A_2 113.7(7) . . ?
C20A_2 C21A_2 H21A_2 108.8 . . ?
C22A_2 C21A_2 H21A_2 108.8 . . ?
C20A_2 C21A_2 H21B_2 108.8 . . ?
C22A_2 C21A_2 H21B_2 108.8 . . ?
H21A_2 C21A_2 H21B_2 107.7 . . ?
C21A_2 C22A_2 H22A_2 109.5 . . ?
C21A_2 C22A_2 H22B_2 109.5 . . ?
H22A_2 C22A_2 H22B_2 109.5 . . ?
C21A_2 C22A_2 H22C_2 109.5 . . ?
H22A_2 C22A_2 H22C_2 109.5 . . ?
H22B_2 C22A_2 H22C_2 109.5 . . ?
O3A_2 C23A_2 C24A_2 111.4(8) . . ?
O3A_2 C23A_2 H23A_2 109.3 . . ?
C24A_2 C23A_2 H23A_2 109.3 . . ?
O3A_2 C23A_2 H23B_2 109.3 . . ?
C24A_2 C23A_2 H23B_2 109.3 . . ?
H23A_2 C23A_2 H23B_2 108.0 . . ?
C23A_2 C24A_2 C25A_2 127.5(13) . . ?
C23A_2 C24A_2 H24A_2 105.4 . . ?
C25A_2 C24A_2 H24A_2 105.4 . . ?
C23A_2 C24A_2 H24B_2 105.4 . . ?
C25A_2 C24A_2 H24B_2 105.4 . . ?
H24A_2 C24A_2 H24B_2 106.0 . . ?
C24A_2 C25A_2 C26A_2 118.7(14) . . ?
C24A_2 C25A_2 H25A_2 107.6 . . ?
C26A_2 C25A_2 H25A_2 107.6 . . ?
C24A_2 C25A_2 H25B_2 107.6 . . ?
C26A_2 C25A_2 H25B_2 107.6 . . ?
H25A_2 C25A_2 H25B_2 107.1 . . ?
C25A_2 C26A_2 H26A_2 109.5 . . ?
C25A_2 C26A_2 H26B_2 109.5 . . ?
H26A_2 C26A_2 H26B_2 109.5 . . ?
C25A_2 C26A_2 H26C_2 109.5 . . ?
H26A_2 C26A_2 H26C_2 109.5 . . ?
H26B_2 C26A_2 H26C_2 109.5 . . ?
O4A_2 C27A_2 C28A_2 110.1(8) . . ?
O4A_2 C27A_2 H27A_2 109.6 . . ?
C28A_2 C27A_2 H27A_2 109.6 . . ?
O4A_2 C27A_2 H27B_2 109.6 . . ?
C28A_2 C27A_2 H27B_2 109.6 . . ?
H27A_2 C27A_2 H27B_2 108.2 . . ?
C27A_2 C28A_2 C29A_2 111.3(9) . . ?
C27A_2 C28A_2 H28A_2 109.4 . . ?
C29A_2 C28A_2 H28A_2 109.4 . . ?
C27A_2 C28A_2 H28B_2 109.4 . . ?
C29A_2 C28A_2 H28B_2 109.4 . . ?
H28A_2 C28A_2 H28B_2 108.0 . . ?
C28A_2 C29A_2 C30A_2 114.9(11) . . ?
C28A_2 C29A_2 H29A_2 108.6 . . ?
C30A_2 C29A_2 H29A_2 108.6 . . ?
C28A_2 C29A_2 H29B_2 108.6 . . ?
C30A_2 C29A_2 H29B_2 108.6 . . ?
H29A_2 C29A_2 H29B_2 107.5 . . ?
C29A_2 C30A_2 H30A_2 109.5 . . ?
C29A_2 C30A_2 H30B_2 109.5 . . ?
H30A_2 C30A_2 H30B_2 109.5 . . ?
C29A_2 C30A_2 H30C_2 109.5 . . ?
H30A_2 C30A_2 H30C_2 109.5 . . ?
H30B_2 C30A_2 H30C_2 109.5 . . ?
O5A_2 C31A_2 C32A_2 109.9(6) . . ?
O5A_2 C31A_2 H31A_2 109.7 . . ?
C32A_2 C31A_2 H31A_2 109.7 . . ?
O5A_2 C31A_2 H31B_2 109.7 . . ?
C32A_2 C31A_2 H31B_2 109.7 . . ?
H31A_2 C31A_2 H31B_2 108.2 . . ?
C31A_2 C32A_2 C33A_2 112.4(7) . . ?
C31A_2 C32A_2 H32A_2 109.1 . . ?
C33A_2 C32A_2 H32A_2 109.1 . . ?
C31A_2 C32A_2 H32B_2 109.1 . . ?
C33A_2 C32A_2 H32B_2 109.1 . . ?
H32A_2 C32A_2 H32B_2 107.9 . . ?
C32A_2 C33A_2 C34A_2 112.8(8) . . ?
C32A_2 C33A_2 H33A_2 109.0 . . ?
C34A_2 C33A_2 H33A_2 109.0 . . ?
C32A_2 C33A_2 H33B_2 109.0 . . ?
C34A_2 C33A_2 H33B_2 109.0 . . ?
H33A_2 C33A_2 H33B_2 107.8 . . ?
C33A_2 C34A_2 H34A_2 109.5 . . ?
C33A_2 C34A_2 H34B_2 109.5 . . ?
H34A_2 C34A_2 H34B_2 109.5 . . ?
C33A_2 C34A_2 H34C_2 109.5 . . ?
H34A_2 C34A_2 H34C_2 109.5 . . ?
H34B_2 C34A_2 H34C_2 109.5 . . ?
O6A_2 C35A_2 C36A_2 109.6(9) . . ?
O6A_2 C35A_2 H35A_2 109.8 . . ?
C36A_2 C35A_2 H35A_2 109.8 . . ?
O6A_2 C35A_2 H35B_2 109.8 . . ?
C36A_2 C35A_2 H35B_2 109.8 . . ?
H35A_2 C35A_2 H35B_2 108.2 . . ?
C37A_2 C36A_2 C35A_2 112.0(12) . . ?
C37A_2 C36A_2 H36A_2 109.2 . . ?
C35A_2 C36A_2 H36A_2 109.2 . . ?
C37A_2 C36A_2 H36B_2 109.2 . . ?
C35A_2 C36A_2 H36B_2 109.2 . . ?
H36A_2 C36A_2 H36B_2 107.9 . . ?
C36A_2 C37A_2 C38A_2 118.6(14) . . ?
C36A_2 C37A_2 H37A_2 107.7 . . ?
C38A_2 C37A_2 H37A_2 107.7 . . ?
C36A_2 C37A_2 H37B_2 107.7 . . ?
C38A_2 C37A_2 H37B_2 107.7 . . ?
H37A_2 C37A_2 H37B_2 107.1 . . ?
C37A_2 C38A_2 H38A_2 109.5 . . ?
C37A_2 C38A_2 H38B_2 109.5 . . ?
H38A_2 C38A_2 H38B_2 109.5 . . ?
C37A_2 C38A_2 H38C_2 109.5 . . ?
H38A_2 C38A_2 H38C_2 109.5 . . ?
H38B_2 C38A_2 H38C_2 109.5 . . ?
O7A_2 C39A_2 C40A_2 110.2(6) . . ?
O7A_2 C39A_2 H39A_2 109.6 . . ?
C40A_2 C39A_2 H39A_2 109.6 . . ?
O7A_2 C39A_2 H39B_2 109.6 . . ?
C40A_2 C39A_2 H39B_2 109.6 . . ?
H39A_2 C39A_2 H39B_2 108.1 . . ?
C39A_2 C40A_2 C41A_2 116.6(7) . . ?
C39A_2 C40A_2 H40A_2 108.2 . . ?
C41A_2 C40A_2 H40A_2 108.2 . . ?
C39A_2 C40A_2 H40B_2 108.2 . . ?
C41A_2 C40A_2 H40B_2 108.2 . . ?
H40A_2 C40A_2 H40B_2 107.3 . . ?
C40A_2 C41A_2 C42A_2 116.3(8) . . ?
C40A_2 C41A_2 H41A_2 108.2 . . ?
C42A_2 C41A_2 H41A_2 108.2 . . ?
C40A_2 C41A_2 H41B_2 108.2 . . ?
C42A_2 C41A_2 H41B_2 108.2 . . ?
H41A_2 C41A_2 H41B_2 107.4 . . ?
C41A_2 C42A_2 H42A_2 109.5 . . ?
C41A_2 C42A_2 H42B_2 109.5 . . ?
H42A_2 C42A_2 H42B_2 109.5 . . ?
C41A_2 C42A_2 H42C_2 109.5 . . ?
H42A_2 C42A_2 H42C_2 109.5 . . ?
H42B_2 C42A_2 H42C_2 109.5 . . ?
C6B_2 C1B_2 C18B_2 122.9(6) . . ?
C6B_2 C1B_2 C2B_2 120.0(6) . . ?
C18B_2 C1B_2 C2B_2 116.9(6) . . ?
C7B_2 C2B_2 C3B_2 126.0(6) . . ?
C7B_2 C2B_2 C1B_2 112.7(5) . . ?
C3B_2 C2B_2 C1B_2 121.2(5) . . ?
C2B_2 C3B_2 C10B_2 114.8(5) . . ?
C2B_2 C3B_2 C4B_2 119.0(5) . . ?
C10B_2 C3B_2 C4B_2 126.1(5) . . ?
C11B_2 C4B_2 C5B_2 116.0(6) . . ?
C11B_2 C4B_2 C3B_2 126.9(6) . . ?
C5B_2 C4B_2 C3B_2 117.0(5) . . ?
C14B_2 C5B_2 C6B_2 111.5(6) . . ?
C14B_2 C5B_2 C4B_2 125.6(6) . . ?
C6B_2 C5B_2 C4B_2 122.5(6) . . ?
C1B_2 C6B_2 C15B_2 121.9(6) . . ?
C1B_2 C6B_2 C5B_2 120.0(6) . . ?
C15B_2 C6B_2 C5B_2 117.5(6) . . ?
C2B_2 C7B_2 C8B_2 118.2(6) . . ?
C2B_2 C7B_2 S1B_2 109.7(4) . . ?
C8B_2 C7B_2 S1B_2 132.1(5) . . ?
O6B_2 C8B_2 C7B_2 127.1(6) . . ?
O6B_2 C8B_2 C9B_2 115.1(5) . . ?
C7B_2 C8B_2 C9B_2 117.7(6) . . ?
O7B_2 C9B_2 C10B_2 116.9(5) . . ?
O7B_2 C9B_2 C8B_2 120.5(5) . . ?
C10B_2 C9B_2 C8B_2 122.3(6) . . ?
C3B_2 C10B_2 C9B_2 120.6(6) . . ?
C3B_2 C10B_2 Te1B_2 119.5(4) . . ?
C9B_2 C10B_2 Te1B_2 119.8(4) . . ?
O1B_2 C11B_2 C12B_2 120.0(6) . . ?
O1B_2 C11B_2 C4B_2 120.2(6) . . ?
C12B_2 C11B_2 C4B_2 119.3(6) . . ?
O2B_2 C12B_2 C11B_2 117.6(7) . . ?
O2B_2 C12B_2 C13B_2 119.3(6) . . ?
C11B_2 C12B_2 C13B_2 123.0(7) . . ?
O3B_2 C13B_2 C14B_2 121.6(7) . . ?
O3B_2 C13B_2 C12B_2 119.9(7) . . ?
C14B_2 C13B_2 C12B_2 118.2(7) . . ?
C13B_2 C14B_2 C5B_2 117.9(7) . . ?
C13B_2 C14B_2 S2B_2 130.6(5) . . ?
C5B_2 C14B_2 S2B_2 111.2(5) . . ?
C6B_2 C15B_2 C16B_2 117.0(7) . . ?
C6B_2 C15B_2 S2B_2 108.1(5) . . ?
C16B_2 C15B_2 S2B_2 134.7(6) . . ?
O4B_2 C16B_2 C15B_2 118.2(7) . . ?
O4B_2 C16B_2 C17B_2 120.7(7) . . ?
C15B_2 C16B_2 C17B_2 120.8(7) . . ?
O5B_2 C17B_2 C18B_2 124.2(8) . . ?
O5B_2 C17B_2 C16B_2 115.3(7) . . ?
C18B_2 C17B_2 C16B_2 120.5(7) . . ?
C1B_2 C18B_2 C17B_2 116.8(7) . . ?
C1B_2 C18B_2 S1B_2 108.3(5) . . ?
C17B_2 C18B_2 S1B_2 134.9(6) . . ?
O2B_2 C19B_2 C20B_2 111.2(9) . . ?
O2B_2 C19B_2 H19C_2 109.4 . . ?
C20B_2 C19B_2 H19C_2 109.4 . . ?
O2B_2 C19B_2 H19D_2 109.4 . . ?
C20B_2 C19B_2 H19D_2 109.4 . . ?
H19C_2 C19B_2 H19D_2 108.0 . . ?
C19B_2 C20B_2 C21B_2 116.2(14) . . ?
C19B_2 C20B_2 H20C_2 108.2 . . ?
C21B_2 C20B_2 H20C_2 108.2 . . ?
C19B_2 C20B_2 H20D_2 108.2 . . ?
C21B_2 C20B_2 H20D_2 108.2 . . ?
H20C_2 C20B_2 H20D_2 107.4 . . ?
C20B_2 C21B_2 C22B_2 106.5(13) . . ?
C20B_2 C21B_2 H21C_2 110.4 . . ?
C22B_2 C21B_2 H21C_2 110.4 . . ?
C20B_2 C21B_2 H21D_2 110.4 . . ?
C22B_2 C21B_2 H21D_2 110.4 . . ?
H21C_2 C21B_2 H21D_2 108.6 . . ?
C21B_2 C22B_2 H22D_2 109.5 . . ?
C21B_2 C22B_2 H22E_2 109.5 . . ?
H22D_2 C22B_2 H22E_2 109.5 . . ?
C21B_2 C22B_2 H22F_2 109.5 . . ?
H22D_2 C22B_2 H22F_2 109.5 . . ?
H22E_2 C22B_2 H22F_2 109.5 . . ?
O3B_2 C23B_2 C24B_2 110.6(7) . . ?
O3B_2 C23B_2 H23C_2 109.5 . . ?
C24B_2 C23B_2 H23C_2 109.5 . . ?
O3B_2 C23B_2 H23D_2 109.5 . . ?
C24B_2 C23B_2 H23D_2 109.5 . . ?
H23C_2 C23B_2 H23D_2 108.1 . . ?
C23B_2 C24B_2 C25B_2 117.7(8) . . ?
C23B_2 C24B_2 H24C_2 107.9 . . ?
C25B_2 C24B_2 H24C_2 107.9 . . ?
C23B_2 C24B_2 H24D_2 107.9 . . ?
C25B_2 C24B_2 H24D_2 107.9 . . ?
H24C_2 C24B_2 H24D_2 107.2 . . ?
C24B_2 C25B_2 C26B_2 114.7(9) . . ?
C24B_2 C25B_2 H25C_2 108.6 . . ?
C26B_2 C25B_2 H25C_2 108.6 . . ?
C24B_2 C25B_2 H25D_2 108.6 . . ?
C26B_2 C25B_2 H25D_2 108.6 . . ?
H25C_2 C25B_2 H25D_2 107.6 . . ?
C25B_2 C26B_2 H26D_2 109.5 . . ?
C25B_2 C26B_2 H26E_2 109.5 . . ?
H26D_2 C26B_2 H26E_2 109.5 . . ?
C25B_2 C26B_2 H26F_2 109.5 . . ?
H26D_2 C26B_2 H26F_2 109.5 . . ?
H26E_2 C26B_2 H26F_2 109.5 . . ?
O4B_2 C27B_2 C28B_2 110.5(8) . . ?
O4B_2 C27B_2 H27C_2 109.6 . . ?
C28B_2 C27B_2 H27C_2 109.6 . . ?
O4B_2 C27B_2 H27D_2 109.6 . . ?
C28B_2 C27B_2 H27D_2 109.6 . . ?
H27C_2 C27B_2 H27D_2 108.1 . . ?
C29B_2 C28B_2 C27B_2 115.5(11) . . ?
C29B_2 C28B_2 H28C_2 108.4 . . ?
C27B_2 C28B_2 H28C_2 108.4 . . ?
C29B_2 C28B_2 H28D_2 108.4 . . ?
C27B_2 C28B_2 H28D_2 108.4 . . ?
H28C_2 C28B_2 H28D_2 107.5 . . ?
C28B_2 C29B_2 C30B_2 113.8(13) . . ?
C28B_2 C29B_2 H29C_2 108.8 . . ?
C30B_2 C29B_2 H29C_2 108.8 . . ?
C28B_2 C29B_2 H29D_2 108.8 . . ?
C30B_2 C29B_2 H29D_2 108.8 . . ?
H29C_2 C29B_2 H29D_2 107.7 . . ?
C29B_2 C30B_2 H30D_2 109.5 . . ?
C29B_2 C30B_2 H30E_2 109.5 . . ?
H30D_2 C30B_2 H30E_2 109.5 . . ?
C29B_2 C30B_2 H30F_2 109.5 . . ?
H30D_2 C30B_2 H30F_2 109.5 . . ?
H30E_2 C30B_2 H30F_2 109.5 . . ?
O5B_2 C31B_2 C32B_2 115.3(8) . . ?
O5B_2 C31B_2 H31C_2 108.4 . . ?
C32B_2 C31B_2 H31C_2 108.4 . . ?
O5B_2 C31B_2 H31D_2 108.4 . . ?
C32B_2 C31B_2 H31D_2 108.4 . . ?
H31C_2 C31B_2 H31D_2 107.5 . . ?
C31B_2 C32B_2 C33B_2 125.4(11) . . ?
C31B_2 C32B_2 H32C_2 106.0 . . ?
C33B_2 C32B_2 H32C_2 106.0 . . ?
C31B_2 C32B_2 H32D_2 106.0 . . ?
C33B_2 C32B_2 H32D_2 106.0 . . ?
H32C_2 C32B_2 H32D_2 106.3 . . ?
C32B_2 C33B_2 C34B_2 111.0(11) . . ?
C32B_2 C33B_2 H33C_2 109.4 . . ?
C34B_2 C33B_2 H33C_2 109.4 . . ?
C32B_2 C33B_2 H33D_2 109.4 . . ?
C34B_2 C33B_2 H33D_2 109.4 . . ?
H33C_2 C33B_2 H33D_2 108.0 . . ?
C33B_2 C34B_2 H34D_2 109.5 . . ?
C33B_2 C34B_2 H34E_2 109.5 . . ?
H34D_2 C34B_2 H34E_2 109.5 . . ?
C33B_2 C34B_2 H34F_2 109.5 . . ?
H34D_2 C34B_2 H34F_2 109.5 . . ?
H34E_2 C34B_2 H34F_2 109.5 . . ?
O6B_2 C35B_2 C36B_2 112.5(5) . . ?
O6B_2 C35B_2 H35C_2 109.1 . . ?
C36B_2 C35B_2 H35C_2 109.1 . . ?
O6B_2 C35B_2 H35D_2 109.1 . . ?
C36B_2 C35B_2 H35D_2 109.1 . . ?
H35C_2 C35B_2 H35D_2 107.8 . . ?
C35B_2 C36B_2 C37B_2 113.0(6) . . ?
C35B_2 C36B_2 H36C_2 109.0 . . ?
C37B_2 C36B_2 H36C_2 109.0 . . ?
C35B_2 C36B_2 H36D_2 109.0 . . ?
C37B_2 C36B_2 H36D_2 109.0 . . ?
H36C_2 C36B_2 H36D_2 107.8 . . ?
C36B_2 C37B_2 C38B_2 113.3(8) . . ?
C36B_2 C37B_2 H37C_2 108.9 . . ?
C38B_2 C37B_2 H37C_2 108.9 . . ?
C36B_2 C37B_2 H37D_2 108.9 . . ?
C38B_2 C37B_2 H37D_2 108.9 . . ?
H37C_2 C37B_2 H37D_2 107.7 . . ?
C37B_2 C38B_2 H38D_2 109.5 . . ?
C37B_2 C38B_2 H38E_2 109.5 . . ?
H38D_2 C38B_2 H38E_2 109.5 . . ?
C37B_2 C38B_2 H38F_2 109.5 . . ?
H38D_2 C38B_2 H38F_2 109.5 . . ?
H38E_2 C38B_2 H38F_2 109.5 . . ?
O7B_2 C39B_2 C40B_2 111.6(5) . . ?
O7B_2 C39B_2 H39C_2 109.3 . . ?
C40B_2 C39B_2 H39C_2 109.3 . . ?
O7B_2 C39B_2 H39D_2 109.3 . . ?
C40B_2 C39B_2 H39D_2 109.3 . . ?
H39C_2 C39B_2 H39D_2 108.0 . . ?
C39B_2 C40B_2 C41B_2 113.5(6) . . ?
C39B_2 C40B_2 H40C_2 108.9 . . ?
C41B_2 C40B_2 H40C_2 108.9 . . ?
C39B_2 C40B_2 H40D_2 108.9 . . ?
C41B_2 C40B_2 H40D_2 108.9 . . ?
H40C_2 C40B_2 H40D_2 107.7 . . ?
C40B_2 C41B_2 C42B_2 114.3(8) . . ?
C40B_2 C41B_2 H41C_2 108.7 . . ?
C42B_2 C41B_2 H41C_2 108.7 . . ?
C40B_2 C41B_2 H41D_2 108.7 . . ?
C42B_2 C41B_2 H41D_2 108.7 . . ?
H41C_2 C41B_2 H41D_2 107.6 . . ?
C41B_2 C42B_2 H42D_2 109.5 . . ?
C41B_2 C42B_2 H42E_2 109.5 . . ?
H42D_2 C42B_2 H42E_2 109.5 . . ?
C41B_2 C42B_2 H42F_2 109.5 . . ?
H42D_2 C42B_2 H42F_2 109.5 . . ?
H42E_2 C42B_2 H42F_2 109.5 . . ?
C11A_2 O1A_2 Te1A_2 125.2(4) . . ?
C12A_2 O2A_2 C19A_2 115.1(6) . . ?
C13A_2 O3A_2 C23A_2 126.3(7) . . ?
C16A_2 O4A_2 C27A_2 116.1(7) . . ?
C17A_2 O5A_2 C31A_2 117.7(6) . . ?
C8A_2 O6A_2 C35A_2 122.7(9) . . ?
C9A_2 O7A_2 C39A_2 120.9(6) . . ?
C11B_2 O1B_2 Te1B_2 122.8(4) . . ?
C12B_2 O2B_2 C19B_2 113.1(7) . . ?
C13B_2 O3B_2 C23B_2 115.8(7) . . ?
C16B_2 O4B_2 C27B_2 115.5(8) . . ?
C17B_2 O5B_2 C31B_2 119.3(7) . . ?
C8B_2 O6B_2 C35B_2 122.8(5) . . ?
C9B_2 O7B_2 C39B_2 117.6(5) . . ?
C18A_2 S1A_2 C7A_2 92.4(3) . . ?
C15A_2 S2A_2 C14A_2 92.0(3) . . ?
C18B_2 S1B_2 C7B_2 92.5(3) . . ?
C14B_2 S2B_2 C15B_2 91.7(3) . . ?
O1AB_2 Te1A_2 O2AB_2 77.09(18) . . ?
O1AB_2 Te1A_2 C10A_2 104.4(2) . . ?
O2AB_2 Te1A_2 C10A_2 85.5(2) . . ?
O1AB_2 Te1A_2 O1A_2 83.2(2) . . ?
O2AB_2 Te1A_2 O1A_2 155.9(2) . . ?
C10A_2 Te1A_2 O1A_2 86.2(2) . . ?
O1AB_2 Te1A_2 Te1B_2 40.93(12) . . ?
O2AB_2 Te1A_2 Te1B_2 36.16(13) . . ?
C10A_2 Te1A_2 Te1B_2 95.3(2) . . ?
O1A_2 Te1A_2 Te1B_2 122.73(16) . . ?
O2AB_2 Te1B_2 O1B_2 83.7(2) . . ?
O2AB_2 Te1B_2 C10B_2 104.0(2) . . ?
O1B_2 Te1B_2 C10B_2 88.0(2) . . ?
O2AB_2 Te1B_2 O1AB_2 75.85(18) . . ?
O1B_2 Te1B_2 O1AB_2 156.92(19) . . ?
C10B_2 Te1B_2 O1AB_2 86.7(2) . . ?
O2AB_2 Te1B_2 Te1A_2 39.62(13) . . ?
O1B_2 Te1B_2 Te1A_2 122.49(15) . . ?
C10B_2 Te1B_2 Te1A_2 96.04(19) . . ?
O1AB_2 Te1B_2 Te1A_2 36.23(12) . . ?
Te1A_2 O1AB_2 Te1B_2 102.8(2) . . ?
Te1B_2 O2AB_2 Te1A_2 104.2(2) . . ?
C18A_3 C1A_3 C6A_3 122.5(8) . . ?
C18A_3 C1A_3 C2A_3 119.2(8) . . ?
C6A_3 C1A_3 C2A_3 118.2(7) . . ?
C7A_3 C2A_3 C3A_3 125.7(7) . . ?
C7A_3 C2A_3 C1A_3 112.2(7) . . ?
C3A_3 C2A_3 C1A_3 122.1(7) . . ?
C10A_3 C3A_3 C2A_3 114.5(7) . . ?
C10A_3 C3A_3 C4A_3 126.1(7) . . ?
C2A_3 C3A_3 C4A_3 119.4(6) . . ?
C11A_3 C4A_3 C5A_3 116.7(7) . . ?
C11A_3 C4A_3 C3A_3 126.6(7) . . ?
C5A_3 C4A_3 C3A_3 116.3(7) . . ?
C6A_3 C5A_3 C14A_3 113.7(7) . . ?
C6A_3 C5A_3 C4A_3 122.6(8) . . ?
C14A_3 C5A_3 C4A_3 123.5(8) . . ?
C1A_3 C6A_3 C15A_3 122.5(9) . . ?
C1A_3 C6A_3 C5A_3 121.0(7) . . ?
C15A_3 C6A_3 C5A_3 116.0(9) . . ?
C8A_3 C7A_3 C2A_3 119.2(7) . . ?
C8A_3 C7A_3 S1A_3 132.1(7) . . ?
C2A_3 C7A_3 S1A_3 108.7(6) . . ?
O6A_3 C8A_3 C7A_3 129.0(7) . . ?
O6A_3 C8A_3 C9A_3 114.2(7) . . ?
C7A_3 C8A_3 C9A_3 116.8(7) . . ?
O7A_3 C9A_3 C10A_3 116.9(6) . . ?
O7A_3 C9A_3 C8A_3 121.0(7) . . ?
C10A_3 C9A_3 C8A_3 121.9(7) . . ?
C3A_3 C10A_3 C9A_3 121.7(7) . . ?
C3A_3 C10A_3 Te1A_3 119.0(5) . . ?
C9A_3 C10A_3 Te1A_3 119.2(5) . . ?
O1A_3 C11A_3 C4A_3 120.3(7) . . ?
O1A_3 C11A_3 C12A_3 119.2(8) . . ?
C4A_3 C11A_3 C12A_3 120.2(8) . . ?
O2A_3 C12A_3 C11A_3 120.8(9) . . ?
O2A_3 C12A_3 C13A_3 117.3(9) . . ?
C11A_3 C12A_3 C13A_3 122.0(10) . . ?
O3A_3 C13A_3 C14A_3 123.8(10) . . ?
O3A_3 C13A_3 C12A_3 116.3(11) . . ?
C14A_3 C13A_3 C12A_3 119.5(9) . . ?
C13A_3 C14A_3 C5A_3 117.9(8) . . ?
C13A_3 C14A_3 S2A_3 133.5(7) . . ?
C5A_3 C14A_3 S2A_3 108.4(7) . . ?
C16A_3 C15A_3 C6A_3 116.4(10) . . ?
C16A_3 C15A_3 S2A_3 134.0(8) . . ?
C6A_3 C15A_3 S2A_3 109.5(8) . . ?
C15A_3 C16A_3 O4A_3 119.7(11) . . ?
C15A_3 C16A_3 C17A_3 121.2(9) . . ?
O4A_3 C16A_3 C17A_3 118.8(11) . . ?
O5A_3 C17A_3 C18A_3 125.0(11) . . ?
O5A_3 C17A_3 C16A_3 113.8(9) . . ?
C18A_3 C17A_3 C16A_3 121.1(9) . . ?
C1A_3 C18A_3 C17A_3 116.1(9) . . ?
C1A_3 C18A_3 S1A_3 105.8(6) . . ?
C17A_3 C18A_3 S1A_3 138.1(8) . . ?
O2A_3 C19A_3 C20A_3 110.8(9) . . ?
O2A_3 C19A_3 H19A_3 109.5 . . ?
C20A_3 C19A_3 H19A_3 109.5 . . ?
O2A_3 C19A_3 H19B_3 109.5 . . ?
C20A_3 C19A_3 H19B_3 109.5 . . ?
H19A_3 C19A_3 H19B_3 108.1 . . ?
C19A_3 C20A_3 C21A_3 114.9(9) . . ?
C19A_3 C20A_3 H20A_3 108.5 . . ?
C21A_3 C20A_3 H20A_3 108.5 . . ?
C19A_3 C20A_3 H20B_3 108.5 . . ?
C21A_3 C20A_3 H20B_3 108.5 . . ?
H20A_3 C20A_3 H20B_3 107.5 . . ?
C20A_3 C21A_3 C22A_3 111.5(9) . . ?
C20A_3 C21A_3 H21A_3 109.3 . . ?
C22A_3 C21A_3 H21A_3 109.3 . . ?
C20A_3 C21A_3 H21B_3 109.3 . . ?
C22A_3 C21A_3 H21B_3 109.3 . . ?
H21A_3 C21A_3 H21B_3 108.0 . . ?
C21A_3 C22A_3 H22A_3 109.5 . . ?
C21A_3 C22A_3 H22B_3 109.5 . . ?
H22A_3 C22A_3 H22B_3 109.5 . . ?
C21A_3 C22A_3 H22C_3 109.5 . . ?
H22A_3 C22A_3 H22C_3 109.5 . . ?
H22B_3 C22A_3 H22C_3 109.5 . . ?
O3A_3 C23A_3 C24A_3 117.0(9) . . ?
O3A_3 C23A_3 H23A_3 108.1 . . ?
C24A_3 C23A_3 H23A_3 108.1 . . ?
O3A_3 C23A_3 H23B_3 108.1 . . ?
C24A_3 C23A_3 H23B_3 108.1 . . ?
H23A_3 C23A_3 H23B_3 107.3 . . ?
C23A_3 C24A_3 C25A_3 118.1(11) . . ?
C23A_3 C24A_3 H24A_3 107.8 . . ?
C25A_3 C24A_3 H24A_3 107.8 . . ?
C23A_3 C24A_3 H24B_3 107.8 . . ?
C25A_3 C24A_3 H24B_3 107.8 . . ?
H24A_3 C24A_3 H24B_3 107.1 . . ?
C24A_3 C25A_3 C26A_3 114.2(13) . . ?
C24A_3 C25A_3 H25A_3 108.7 . . ?
C26A_3 C25A_3 H25A_3 108.7 . . ?
C24A_3 C25A_3 H25B_3 108.7 . . ?
C26A_3 C25A_3 H25B_3 108.7 . . ?
H25A_3 C25A_3 H25B_3 107.6 . . ?
C25A_3 C26A_3 H26A_3 109.5 . . ?
C25A_3 C26A_3 H26B_3 109.5 . . ?
H26A_3 C26A_3 H26B_3 109.5 . . ?
C25A_3 C26A_3 H26C_3 109.5 . . ?
H26A_3 C26A_3 H26C_3 109.5 . . ?
H26B_3 C26A_3 H26C_3 109.5 . . ?
O4A_3 C27A_3 C28A_3 112.0(6) . . ?
O4A_3 C27A_3 H27A_3 109.2 . . ?
C28A_3 C27A_3 H27A_3 109.2 . . ?
O4A_3 C27A_3 H27B_3 109.2 . . ?
C28A_3 C27A_3 H27B_3 109.2 . . ?
H27A_3 C27A_3 H27B_3 107.9 . . ?
C29A_3 C28A_3 C27A_3 109.8(10) . . ?
C29A_3 C28A_3 H28A_3 109.7 . . ?
C27A_3 C28A_3 H28A_3 109.7 . . ?
C29A_3 C28A_3 H28B_3 109.7 . . ?
C27A_3 C28A_3 H28B_3 109.7 . . ?
H28A_3 C28A_3 H28B_3 108.2 . . ?
C28A_3 C29A_3 C30A_3 109.0(13) . . ?
C28A_3 C29A_3 H29A_3 109.9 . . ?
C30A_3 C29A_3 H29A_3 109.9 . . ?
C28A_3 C29A_3 H29B_3 109.9 . . ?
C30A_3 C29A_3 H29B_3 109.9 . . ?
H29A_3 C29A_3 H29B_3 108.3 . . ?
C29A_3 C30A_3 H30A_3 109.5 . . ?
C29A_3 C30A_3 H30B_3 109.5 . . ?
H30A_3 C30A_3 H30B_3 109.5 . . ?
C29A_3 C30A_3 H30C_3 109.5 . . ?
H30A_3 C30A_3 H30C_3 109.5 . . ?
H30B_3 C30A_3 H30C_3 109.5 . . ?
O5A_3 C31A_3 C32A_3 112.3(8) . . ?
O5A_3 C31A_3 H31A_3 109.2 . . ?
C32A_3 C31A_3 H31A_3 109.2 . . ?
O5A_3 C31A_3 H31B_3 109.2 . . ?
C32A_3 C31A_3 H31B_3 109.2 . . ?
H31A_3 C31A_3 H31B_3 107.9 . . ?
C31A_3 C32A_3 C33A_3 111.7(10) . . ?
C31A_3 C32A_3 H32A_3 109.3 . . ?
C33A_3 C32A_3 H32A_3 109.3 . . ?
C31A_3 C32A_3 H32B_3 109.3 . . ?
C33A_3 C32A_3 H32B_3 109.3 . . ?
H32A_3 C32A_3 H32B_3 107.9 . . ?
C32A_3 C33A_3 C34A_3 112.2(11) . . ?
C32A_3 C33A_3 H33A_3 109.2 . . ?
C34A_3 C33A_3 H33A_3 109.2 . . ?
C32A_3 C33A_3 H33B_3 109.2 . . ?
C34A_3 C33A_3 H33B_3 109.2 . . ?
H33A_3 C33A_3 H33B_3 107.9 . . ?
C33A_3 C34A_3 H34A_3 109.5 . . ?
C33A_3 C34A_3 H34B_3 109.5 . . ?
H34A_3 C34A_3 H34B_3 109.5 . . ?
C33A_3 C34A_3 H34C_3 109.5 . . ?
H34A_3 C34A_3 H34C_3 109.5 . . ?
H34B_3 C34A_3 H34C_3 109.5 . . ?
O6A_3 C35A_3 C36A_3 112.8(6) . . ?
O6A_3 C35A_3 H35A_3 109.0 . . ?
C36A_3 C35A_3 H35A_3 109.0 . . ?
O6A_3 C35A_3 H35B_3 109.0 . . ?
C36A_3 C35A_3 H35B_3 109.0 . . ?
H35A_3 C35A_3 H35B_3 107.8 . . ?
C35A_3 C36A_3 C37A_3 112.1(9) . . ?
C35A_3 C36A_3 H36A_3 109.2 . . ?
C37A_3 C36A_3 H36A_3 109.2 . . ?
C35A_3 C36A_3 H36B_3 109.2 . . ?
C37A_3 C36A_3 H36B_3 109.2 . . ?
H36A_3 C36A_3 H36B_3 107.9 . . ?
C36A_3 C37A_3 C38A_3 109.5(10) . . ?
C36A_3 C37A_3 H37A_3 109.8 . . ?
C38A_3 C37A_3 H37A_3 109.8 . . ?
C36A_3 C37A_3 H37B_3 109.8 . . ?
C38A_3 C37A_3 H37B_3 109.8 . . ?
H37A_3 C37A_3 H37B_3 108.2 . . ?
C37A_3 C38A_3 H38A_3 109.5 . . ?
C37A_3 C38A_3 H38B_3 109.5 . . ?
H38A_3 C38A_3 H38B_3 109.5 . . ?
C37A_3 C38A_3 H38C_3 109.5 . . ?
H38A_3 C38A_3 H38C_3 109.5 . . ?
H38B_3 C38A_3 H38C_3 109.5 . . ?
O7A_3 C39A_3 C40A_3 111.5(6) . . ?
O7A_3 C39A_3 H39A_3 109.3 . . ?
C40A_3 C39A_3 H39A_3 109.3 . . ?
O7A_3 C39A_3 H39B_3 109.3 . . ?
C40A_3 C39A_3 H39B_3 109.3 . . ?
H39A_3 C39A_3 H39B_3 108.0 . . ?
C39A_3 C40A_3 C41A_3 114.8(6) . . ?
C39A_3 C40A_3 H40A_3 108.6 . . ?
C41A_3 C40A_3 H40A_3 108.6 . . ?
C39A_3 C40A_3 H40B_3 108.6 . . ?
C41A_3 C40A_3 H40B_3 108.6 . . ?
H40A_3 C40A_3 H40B_3 107.6 . . ?
C40A_3 C41A_3 C42A_3 114.8(8) . . ?
C40A_3 C41A_3 H41A_3 108.6 . . ?
C42A_3 C41A_3 H41A_3 108.6 . . ?
C40A_3 C41A_3 H41B_3 108.6 . . ?
C42A_3 C41A_3 H41B_3 108.6 . . ?
H41A_3 C41A_3 H41B_3 107.5 . . ?
C41A_3 C42A_3 H42A_3 109.5 . . ?
C41A_3 C42A_3 H42B_3 109.5 . . ?
H42A_3 C42A_3 H42B_3 109.5 . . ?
C41A_3 C42A_3 H42C_3 109.5 . . ?
H42A_3 C42A_3 H42C_3 109.5 . . ?
H42B_3 C42A_3 H42C_3 109.5 . . ?
C6B_3 C1B_3 C18B_3 122.7(8) . . ?
C6B_3 C1B_3 C2B_3 120.5(7) . . ?
C18B_3 C1B_3 C2B_3 116.6(8) . . ?
C7B_3 C2B_3 C1B_3 112.0(7) . . ?
C7B_3 C2B_3 C3B_3 126.5(7) . . ?
C1B_3 C2B_3 C3B_3 121.2(7) . . ?
C10B_3 C3B_3 C2B_3 113.2(7) . . ?
C10B_3 C3B_3 C4B_3 127.3(6) . . ?
C2B_3 C3B_3 C4B_3 119.3(7) . . ?
C11B_3 C4B_3 C5B_3 117.4(7) . . ?
C11B_3 C4B_3 C3B_3 124.9(7) . . ?
C5B_3 C4B_3 C3B_3 116.9(6) . . ?
C14B_3 C5B_3 C4B_3 125.3(7) . . ?
C14B_3 C5B_3 C6B_3 111.9(7) . . ?
C4B_3 C5B_3 C6B_3 122.2(8) . . ?
C1B_3 C6B_3 C15B_3 121.4(8) . . ?
C1B_3 C6B_3 C5B_3 119.6(7) . . ?
C15B_3 C6B_3 C5B_3 118.2(8) . . ?
C2B_3 C7B_3 C8B_3 118.3(7) . . ?
C2B_3 C7B_3 S1B_3 109.7(6) . . ?
C8B_3 C7B_3 S1B_3 131.6(7) . . ?
O6B_3 C8B_3 C7B_3 127.3(8) . . ?
O6B_3 C8B_3 C9B_3 116.4(8) . . ?
C7B_3 C8B_3 C9B_3 116.2(8) . . ?
O7B_3 C9B_3 C10B_3 116.2(7) . . ?
O7B_3 C9B_3 C8B_3 120.2(8) . . ?
C10B_3 C9B_3 C8B_3 123.1(8) . . ?
C9B_3 C10B_3 C3B_3 122.0(7) . . ?
C9B_3 C10B_3 Te1B_3 119.2(6) . . ?
C3B_3 C10B_3 Te1B_3 118.8(5) . . ?
O1B_3 C11B_3 C4B_3 122.4(7) . . ?
O1B_3 C11B_3 C12B_3 119.1(7) . . ?
C4B_3 C11B_3 C12B_3 118.3(7) . . ?
O2B_3 C12B_3 C11B_3 116.8(7) . . ?
O2B_3 C12B_3 C13B_3 120.0(8) . . ?
C11B_3 C12B_3 C13B_3 123.2(8) . . ?
O3B_3 C13B_3 C14B_3 127.1(8) . . ?
O3B_3 C13B_3 C12B_3 114.3(8) . . ?
C14B_3 C13B_3 C12B_3 118.6(8) . . ?
C5B_3 C14B_3 C13B_3 117.0(8) . . ?
C5B_3 C14B_3 S2B_3 109.4(6) . . ?
C13B_3 C14B_3 S2B_3 133.2(7) . . ?
C6B_3 C15B_3 C16B_3 118.5(10) . . ?
C6B_3 C15B_3 S2B_3 107.6(7) . . ?
C16B_3 C15B_3 S2B_3 133.6(8) . . ?
C15B_3 C16B_3 O4B_3 120.2(11) . . ?
C15B_3 C16B_3 C17B_3 120.1(9) . . ?
O4B_3 C16B_3 C17B_3 119.4(10) . . ?
O5B_3 C17B_3 C18B_3 118.4(11) . . ?
O5B_3 C17B_3 C16B_3 121.0(9) . . ?
C18B_3 C17B_3 C16B_3 120.5(9) . . ?
C1B_3 C18B_3 C17B_3 116.7(9) . . ?
C1B_3 C18B_3 S1B_3 109.6(7) . . ?
C17B_3 C18B_3 S1B_3 133.3(8) . . ?
O2B_3 C19B_3 C20B_3 111.5(8) . . ?
O2B_3 C19B_3 H19C_3 109.3 . . ?
C20B_3 C19B_3 H19C_3 109.3 . . ?
O2B_3 C19B_3 H19D_3 109.3 . . ?
C20B_3 C19B_3 H19D_3 109.3 . . ?
H19C_3 C19B_3 H19D_3 108.0 . . ?
C21B_3 C20B_3 C19B_3 120.9(11) . . ?
C21B_3 C20B_3 H20C_3 107.1 . . ?
C19B_3 C20B_3 H20C_3 107.1 . . ?
C21B_3 C20B_3 H20D_3 107.1 . . ?
C19B_3 C20B_3 H20D_3 107.1 . . ?
H20C_3 C20B_3 H20D_3 106.8 . . ?
C20B_3 C21B_3 C22B_3 113.8(11) . . ?
C20B_3 C21B_3 H21C_3 108.8 . . ?
C22B_3 C21B_3 H21C_3 108.8 . . ?
C20B_3 C21B_3 H21D_3 108.8 . . ?
C22B_3 C21B_3 H21D_3 108.8 . . ?
H21C_3 C21B_3 H21D_3 107.7 . . ?
C21B_3 C22B_3 H22D_3 109.5 . . ?
C21B_3 C22B_3 H22E_3 109.5 . . ?
H22D_3 C22B_3 H22E_3 109.5 . . ?
C21B_3 C22B_3 H22F_3 109.5 . . ?
H22D_3 C22B_3 H22F_3 109.5 . . ?
H22E_3 C22B_3 H22F_3 109.5 . . ?
O3B_3 C23B_3 C24B_3 112.2(8) . . ?
O3B_3 C23B_3 H23C_3 109.2 . . ?
C24B_3 C23B_3 H23C_3 109.2 . . ?
O3B_3 C23B_3 H23D_3 109.2 . . ?
C24B_3 C23B_3 H23D_3 109.2 . . ?
H23C_3 C23B_3 H23D_3 107.9 . . ?
C23B_3 C24B_3 C25B_3 113.9(10) . . ?
C23B_3 C24B_3 H24C_3 108.8 . . ?
C25B_3 C24B_3 H24C_3 108.8 . . ?
C23B_3 C24B_3 H24D_3 108.8 . . ?
C25B_3 C24B_3 H24D_3 108.8 . . ?
H24C_3 C24B_3 H24D_3 107.7 . . ?
C24B_3 C25B_3 C26B_3 110.7(11) . . ?
C24B_3 C25B_3 H25C_3 109.5 . . ?
C26B_3 C25B_3 H25C_3 109.5 . . ?
C24B_3 C25B_3 H25D_3 109.5 . . ?
C26B_3 C25B_3 H25D_3 109.5 . . ?
H25C_3 C25B_3 H25D_3 108.1 . . ?
C25B_3 C26B_3 H26D_3 109.5 . . ?
C25B_3 C26B_3 H26E_3 109.5 . . ?
H26D_3 C26B_3 H26E_3 109.5 . . ?
C25B_3 C26B_3 H26F_3 109.5 . . ?
H26D_3 C26B_3 H26F_3 109.5 . . ?
H26E_3 C26B_3 H26F_3 109.5 . . ?
O4B_3 C27B_3 C28B_3 112.4(9) . . ?
O4B_3 C27B_3 H27C_3 109.1 . . ?
C28B_3 C27B_3 H27C_3 109.1 . . ?
O4B_3 C27B_3 H27D_3 109.1 . . ?
C28B_3 C27B_3 H27D_3 109.1 . . ?
H27C_3 C27B_3 H27D_3 107.9 . . ?
C27D_3 C28B_3 C29B_3 122.1(14) . . ?
C27B_3 C28B_3 C29B_3 112.7(14) . . ?
C27B_3 C28B_3 H28C_3 109.1 . . ?
C29B_3 C28B_3 H28C_3 109.1 . . ?
C27B_3 C28B_3 H28D_3 109.1 . . ?
C29B_3 C28B_3 H28D_3 109.1 . . ?
H28C_3 C28B_3 H28D_3 107.8 . . ?
C27D_3 C28B_3 H28E_3 106.8 . . ?
C29B_3 C28B_3 H28E_3 106.8 . . ?
C27D_3 C28B_3 H28F_3 106.8 . . ?
C29B_3 C28B_3 H28F_3 106.8 . . ?
H28E_3 C28B_3 H28F_3 106.7 . . ?
C28B_3 C29B_3 C30B_3 109.0(13) . . ?
C28B_3 C29B_3 H29C_3 109.9 . . ?
C30B_3 C29B_3 H29C_3 109.9 . . ?
C28B_3 C29B_3 H29D_3 109.9 . . ?
C30B_3 C29B_3 H29D_3 109.9 . . ?
H29C_3 C29B_3 H29D_3 108.3 . . ?
C29B_3 C30B_3 H30D_3 109.5 . . ?
C29B_3 C30B_3 H30E_3 109.5 . . ?
H30D_3 C30B_3 H30E_3 109.5 . . ?
C29B_3 C30B_3 H30F_3 109.5 . . ?
H30D_3 C30B_3 H30F_3 109.5 . . ?
H30E_3 C30B_3 H30F_3 109.5 . . ?
O5B_3 C31B_3 C32B_3 108.6(7) . . ?
O5B_3 C31B_3 H31C_3 110.0 . . ?
C32B_3 C31B_3 H31C_3 110.0 . . ?
O5B_3 C31B_3 H31D_3 110.0 . . ?
C32B_3 C31B_3 H31D_3 110.0 . . ?
H31C_3 C31B_3 H31D_3 108.3 . . ?
C31B_3 C32B_3 C33B_3 111.9(9) . . ?
C31B_3 C32B_3 H32C_3 109.2 . . ?
C33B_3 C32B_3 H32C_3 109.2 . . ?
C31B_3 C32B_3 H32D_3 109.2 . . ?
C33B_3 C32B_3 H32D_3 109.2 . . ?
H32C_3 C32B_3 H32D_3 107.9 . . ?
C32B_3 C33B_3 C34B_3 113.0(10) . . ?
C32B_3 C33B_3 H33C_3 109.0 . . ?
C34B_3 C33B_3 H33C_3 109.0 . . ?
C32B_3 C33B_3 H33D_3 109.0 . . ?
C34B_3 C33B_3 H33D_3 109.0 . . ?
H33C_3 C33B_3 H33D_3 107.8 . . ?
C33B_3 C34B_3 H34D_3 109.5 . . ?
C33B_3 C34B_3 H34E_3 109.5 . . ?
H34D_3 C34B_3 H34E_3 109.5 . . ?
C33B_3 C34B_3 H34F_3 109.5 . . ?
H34D_3 C34B_3 H34F_3 109.5 . . ?
H34E_3 C34B_3 H34F_3 109.5 . . ?
O6B_3 C35B_3 C36B_3 117.0(8) . . ?
O6B_3 C35B_3 H35C_3 108.1 . . ?
C36B_3 C35B_3 H35C_3 108.1 . . ?
O6B_3 C35B_3 H35D_3 108.1 . . ?
C36B_3 C35B_3 H35D_3 108.1 . . ?
H35C_3 C35B_3 H35D_3 107.3 . . ?
C35B_3 C36B_3 C37B_3 109.5(10) . . ?
C35B_3 C36B_3 H36C_3 109.8 . . ?
C37B_3 C36B_3 H36C_3 109.8 . . ?
C35B_3 C36B_3 H36D_3 109.8 . . ?
C37B_3 C36B_3 H36D_3 109.8 . . ?
H36C_3 C36B_3 H36D_3 108.2 . . ?
C36B_3 C37B_3 C38B_3 106.4(11) . . ?
C36B_3 C37B_3 H37C_3 110.5 . . ?
C38B_3 C37B_3 H37C_3 110.5 . . ?
C36B_3 C37B_3 H37D_3 110.5 . . ?
C38B_3 C37B_3 H37D_3 110.5 . . ?
H37C_3 C37B_3 H37D_3 108.6 . . ?
C37B_3 C38B_3 H38D_3 109.5 . . ?
C37B_3 C38B_3 H38E_3 109.5 . . ?
H38D_3 C38B_3 H38E_3 109.5 . . ?
C37B_3 C38B_3 H38F_3 109.5 . . ?
H38D_3 C38B_3 H38F_3 109.5 . . ?
H38E_3 C38B_3 H38F_3 109.5 . . ?
O7B_3 C39B_3 C40B_3 111.0(8) . . ?
O7B_3 C39B_3 H39C_3 109.4 . . ?
C40B_3 C39B_3 H39C_3 109.4 . . ?
O7B_3 C39B_3 H39D_3 109.4 . . ?
C40B_3 C39B_3 H39D_3 109.4 . . ?
H39C_3 C39B_3 H39D_3 108.0 . . ?
C39B_3 C40B_3 C41B_3 117.7(12) . . ?
C39B_3 C40B_3 H40C_3 107.9 . . ?
C41B_3 C40B_3 H40C_3 107.9 . . ?
C39B_3 C40B_3 H40D_3 107.9 . . ?
C41B_3 C40B_3 H40D_3 107.9 . . ?
H40C_3 C40B_3 H40D_3 107.2 . . ?
C40B_3 C41B_3 C42B_3 110.7(13) . . ?
C40B_3 C41B_3 H41C_3 109.5 . . ?
C42B_3 C41B_3 H41C_3 109.5 . . ?
C40B_3 C41B_3 H41D_3 109.5 . . ?
C42B_3 C41B_3 H41D_3 109.5 . . ?
H41C_3 C41B_3 H41D_3 108.1 . . ?
C41B_3 C42B_3 H42D_3 109.5 . . ?
C41B_3 C42B_3 H42E_3 109.5 . . ?
H42D_3 C42B_3 H42E_3 109.5 . . ?
C41B_3 C42B_3 H42F_3 109.5 . . ?
H42D_3 C42B_3 H42F_3 109.5 . . ?
H42E_3 C42B_3 H42F_3 109.5 . . ?
C11A_3 O1A_3 Te1A_3 122.3(5) . . ?
C12A_3 O2A_3 C19A_3 116.1(9) . . ?
C13A_3 O3A_3 C23A_3 117.2(10) . . ?
C16A_3 O4A_3 C27A_3 112.3(7) . . ?
C17A_3 O5A_3 C31A_3 121.2(8) . . ?
C8A_3 O6A_3 C35A_3 123.1(7) . . ?
C9A_3 O7A_3 C39A_3 118.4(6) . . ?
C11B_3 O1B_3 Te1B_3 124.4(4) . . ?
C12B_3 O2B_3 C19B_3 116.1(7) . . ?
C13B_3 O3B_3 C23B_3 125.3(8) . . ?
C16B_3 O4B_3 C27D_3 118.1(9) . . ?
C16B_3 O4B_3 C27B_3 151.1(14) . . ?
C17B_3 O5B_3 C31B_3 116.7(7) . . ?
C8B_3 O6B_3 C35B_3 126.0(8) . . ?
C9B_3 O7B_3 C39B_3 118.5(7) . . ?
C18A_3 S1A_3 C7A_3 94.1(4) . . ?
C15A_3 S2A_3 C14A_3 92.4(4) . . ?
C18B_3 S1B_3 C7B_3 92.1(4) . . ?
C15B_3 S2B_3 C14B_3 92.8(4) . . ?
O1AB_3 Te1A_3 O1A_3 83.5(2) . . ?
O1AB_3 Te1A_3 O2AB_3 76.0(2) . . ?
O1A_3 Te1A_3 O2AB_3 157.2(2) . . ?
O1AB_3 Te1A_3 C10A_3 102.4(3) . . ?
O1A_3 Te1A_3 C10A_3 87.5(3) . . ?
O2AB_3 Te1A_3 C10A_3 87.3(2) . . ?
O1AB_3 Te1A_3 Te1B_3 39.63(15) . . ?
O1A_3 Te1A_3 Te1B_3 122.29(16) . . ?
O2AB_3 Te1A_3 Te1B_3 36.34(14) . . ?
C10A_3 Te1A_3 Te1B_3 94.9(2) . . ?
O2AB_3 Te1B_3 O1AB_3 76.9(2) . . ?
O2AB_3 Te1B_3 O1B_3 83.2(2) . . ?
O1AB_3 Te1B_3 O1B_3 157.4(2) . . ?
O2AB_3 Te1B_3 C10B_3 103.1(2) . . ?
O1AB_3 Te1B_3 C10B_3 87.5(3) . . ?
O1B_3 Te1B_3 C10B_3 86.8(2) . . ?
O2AB_3 Te1B_3 Te1A_3 40.80(14) . . ?
O1AB_3 Te1B_3 Te1A_3 36.07(15) . . ?
O1B_3 Te1B_3 Te1A_3 123.04(15) . . ?
C10B_3 Te1B_3 Te1A_3 95.3(2) . . ?
Te1A_3 O1AB_3 Te1B_3 104.3(2) . . ?
Te1B_3 O2AB_3 Te1A_3 102.9(2) . . ?
O4B_3 C27D_3 C28B_3 114.5(11) . . ?
O4B_3 C27D_3 H27E_3 108.6 . . ?
C28B_3 C27D_3 H27E_3 108.6 . . ?
O4B_3 C27D_3 H27F_3 108.6 . . ?
C28B_3 C27D_3 H27F_3 108.6 . . ?
H27E_3 C27D_3 H27F_3 107.6 . . ?
C18A_4 C1A_4 C6A_4 123.1(7) . . ?
C18A_4 C1A_4 C2A_4 117.6(7) . . ?
C6A_4 C1A_4 C2A_4 119.0(7) . . ?
C3A_4 C2A_4 C7A_4 126.3(7) . . ?
C3A_4 C2A_4 C1A_4 121.8(7) . . ?
C7A_4 C2A_4 C1A_4 111.7(7) . . ?
C2A_4 C3A_4 C10A_4 114.6(6) . . ?
C2A_4 C3A_4 C4A_4 119.9(6) . . ?
C10A_4 C3A_4 C4A_4 125.5(7) . . ?
C11A_4 C4A_4 C5A_4 117.9(7) . . ?
C11A_4 C4A_4 C3A_4 124.9(7) . . ?
C5A_4 C4A_4 C3A_4 116.3(7) . . ?
C14A_4 C5A_4 C4A_4 124.2(7) . . ?
C14A_4 C5A_4 C6A_4 112.4(7) . . ?
C4A_4 C5A_4 C6A_4 122.8(7) . . ?
C15A_4 C6A_4 C1A_4 121.6(8) . . ?
C15A_4 C6A_4 C5A_4 117.8(7) . . ?
C1A_4 C6A_4 C5A_4 120.1(7) . . ?
C8A_4 C7A_4 C2A_4 117.6(7) . . ?
C8A_4 C7A_4 S1A_4 132.9(6) . . ?
C2A_4 C7A_4 S1A_4 109.4(6) . . ?
O6A_4 C8A_4 C7A_4 128.0(8) . . ?
O6A_4 C8A_4 C9A_4 113.3(7) . . ?
C7A_4 C8A_4 C9A_4 118.6(7) . . ?
O7A_4 C9A_4 C10A_4 117.3(7) . . ?
O7A_4 C9A_4 C8A_4 121.3(7) . . ?
C10A_4 C9A_4 C8A_4 121.0(7) . . ?
C9A_4 C10A_4 C3A_4 121.5(7) . . ?
C9A_4 C10A_4 Te1A_4 118.0(6) . . ?
C3A_4 C10A_4 Te1A_4 120.4(5) . . ?
O1A_4 C11A_4 C4A_4 122.1(7) . . ?
O1A_4 C11A_4 C12A_4 119.9(7) . . ?
C4A_4 C11A_4 C12A_4 117.8(8) . . ?
O2A_4 C12A_4 C13A_4 118.3(8) . . ?
O2A_4 C12A_4 C11A_4 118.4(8) . . ?
C13A_4 C12A_4 C11A_4 123.3(8) . . ?
C14A_4 C13A_4 O3A_4 124.5(9) . . ?
C14A_4 C13A_4 C12A_4 118.5(8) . . ?
O3A_4 C13A_4 C12A_4 116.5(8) . . ?
C13A_4 C14A_4 C5A_4 117.9(8) . . ?
C13A_4 C14A_4 S2A_4 132.5(7) . . ?
C5A_4 C14A_4 S2A_4 109.1(6) . . ?
C6A_4 C15A_4 C16A_4 117.5(8) . . ?
C6A_4 C15A_4 S2A_4 107.8(6) . . ?
C16A_4 C15A_4 S2A_4 134.4(7) . . ?
O4A_4 C16A_4 C15A_4 125.0(9) . . ?
O4A_4 C16A_4 C17A_4 113.9(9) . . ?
C15A_4 C16A_4 C17A_4 121.1(8) . . ?
O5A_4 C17A_4 C16A_4 120.7(9) . . ?
O5A_4 C17A_4 C18A_4 118.1(9) . . ?
C16A_4 C17A_4 C18A_4 120.7(8) . . ?
C1A_4 C18A_4 C17A_4 116.1(8) . . ?
C1A_4 C18A_4 S1A_4 108.3(6) . . ?
C17A_4 C18A_4 S1A_4 135.5(7) . . ?
O2A_4 C19A_4 C20A_4 110.5(8) . . ?
O2A_4 C19A_4 H19A_4 109.5 . . ?
C20A_4 C19A_4 H19A_4 109.5 . . ?
O2A_4 C19A_4 H19B_4 109.5 . . ?
C20A_4 C19A_4 H19B_4 109.5 . . ?
H19A_4 C19A_4 H19B_4 108.1 . . ?
C19A_4 C20A_4 C21A_4 113.6(8) . . ?
C19A_4 C20A_4 H20A_4 108.9 . . ?
C21A_4 C20A_4 H20A_4 108.9 . . ?
C19A_4 C20A_4 H20B_4 108.9 . . ?
C21A_4 C20A_4 H20B_4 108.9 . . ?
H20A_4 C20A_4 H20B_4 107.7 . . ?
C20A_4 C21A_4 C22A_4 114.2(9) . . ?
C20A_4 C21A_4 H21A_4 108.7 . . ?
C22A_4 C21A_4 H21A_4 108.7 . . ?
C20A_4 C21A_4 H21B_4 108.7 . . ?
C22A_4 C21A_4 H21B_4 108.7 . . ?
H21A_4 C21A_4 H21B_4 107.6 . . ?
C21A_4 C22A_4 H22A_4 109.5 . . ?
C21A_4 C22A_4 H22B_4 109.5 . . ?
H22A_4 C22A_4 H22B_4 109.5 . . ?
C21A_4 C22A_4 H22C_4 109.5 . . ?
H22A_4 C22A_4 H22C_4 109.5 . . ?
H22B_4 C22A_4 H22C_4 109.5 . . ?
O3A_4 C23A_4 C24A_4 113.3(9) . . ?
O3A_4 C23A_4 H23A_4 108.9 . . ?
C24A_4 C23A_4 H23A_4 108.9 . . ?
O3A_4 C23A_4 H23B_4 108.9 . . ?
C24A_4 C23A_4 H23B_4 108.9 . . ?
H23A_4 C23A_4 H23B_4 107.7 . . ?
C23A_4 C24A_4 C25A_4 108.5(10) . . ?
C23A_4 C24A_4 H24A_4 110.0 . . ?
C25A_4 C24A_4 H24A_4 110.0 . . ?
C23A_4 C24A_4 H24B_4 110.0 . . ?
C25A_4 C24A_4 H24B_4 110.0 . . ?
H24A_4 C24A_4 H24B_4 108.4 . . ?
C24A_4 C25A_4 C26A_4 109.2(12) . . ?
C24A_4 C25A_4 H25A_4 109.8 . . ?
C26A_4 C25A_4 H25A_4 109.8 . . ?
C24A_4 C25A_4 H25B_4 109.8 . . ?
C26A_4 C25A_4 H25B_4 109.8 . . ?
H25A_4 C25A_4 H25B_4 108.3 . . ?
C25A_4 C26A_4 H26A_4 109.5 . . ?
C25A_4 C26A_4 H26B_4 109.5 . . ?
H26A_4 C26A_4 H26B_4 109.5 . . ?
C25A_4 C26A_4 H26C_4 109.5 . . ?
H26A_4 C26A_4 H26C_4 109.5 . . ?
H26B_4 C26A_4 H26C_4 109.5 . . ?
O4A_4 C27A_4 C28A_4 113.7(8) . . ?
O4A_4 C27A_4 H27A_4 108.8 . . ?
C28A_4 C27A_4 H27A_4 108.8 . . ?
O4A_4 C27A_4 H27B_4 108.8 . . ?
C28A_4 C27A_4 H27B_4 108.8 . . ?
H27A_4 C27A_4 H27B_4 107.7 . . ?
C27A_4 C28A_4 C29A_4 105.3(9) . . ?
C27A_4 C28A_4 H28A_4 110.7 . . ?
C29A_4 C28A_4 H28A_4 110.7 . . ?
C27A_4 C28A_4 H28B_4 110.7 . . ?
C29A_4 C28A_4 H28B_4 110.7 . . ?
H28A_4 C28A_4 H28B_4 108.8 . . ?
C28A_4 C29A_4 C30A_4 108.2(11) . . ?
C28A_4 C29A_4 H29A_4 110.1 . . ?
C30A_4 C29A_4 H29A_4 110.1 . . ?
C28A_4 C29A_4 H29B_4 110.1 . . ?
C30A_4 C29A_4 H29B_4 110.1 . . ?
H29A_4 C29A_4 H29B_4 108.4 . . ?
C29A_4 C30A_4 H30A_4 109.5 . . ?
C29A_4 C30A_4 H30B_4 109.5 . . ?
H30A_4 C30A_4 H30B_4 109.5 . . ?
C29A_4 C30A_4 H30C_4 109.5 . . ?
H30A_4 C30A_4 H30C_4 109.5 . . ?
H30B_4 C30A_4 H30C_4 109.5 . . ?
O5A_4 C31A_4 C32A_4 116.1(9) . . ?
O5A_4 C31A_4 H31A_4 108.3 . . ?
C32A_4 C31A_4 H31A_4 108.3 . . ?
O5A_4 C31A_4 H31B_4 108.3 . . ?
C32A_4 C31A_4 H31B_4 108.3 . . ?
H31A_4 C31A_4 H31B_4 107.4 . . ?
C31A_4 C32A_4 C33A_4 119.9(12) . . ?
C31A_4 C32A_4 H32A_4 107.3 . . ?
C33A_4 C32A_4 H32A_4 107.3 . . ?
C31A_4 C32A_4 H32B_4 107.3 . . ?
C33A_4 C32A_4 H32B_4 107.3 . . ?
H32A_4 C32A_4 H32B_4 106.9 . . ?
C32A_4 C33A_4 C34A_4 108.7(12) . . ?
C32A_4 C33A_4 H33A_4 109.9 . . ?
C34A_4 C33A_4 H33A_4 109.9 . . ?
C32A_4 C33A_4 H33B_4 109.9 . . ?
C34A_4 C33A_4 H33B_4 109.9 . . ?
H33A_4 C33A_4 H33B_4 108.3 . . ?
C33A_4 C34A_4 H34A_4 109.5 . . ?
C33A_4 C34A_4 H34B_4 109.5 . . ?
H34A_4 C34A_4 H34B_4 109.5 . . ?
C33A_4 C34A_4 H34C_4 109.5 . . ?
H34A_4 C34A_4 H34C_4 109.5 . . ?
H34B_4 C34A_4 H34C_4 109.5 . . ?
O6A_4 C35A_4 C36A_4 111.1(6) . . ?
O6A_4 C35A_4 H35A_4 109.4 . . ?
C36A_4 C35A_4 H35A_4 109.4 . . ?
O6A_4 C35A_4 H35B_4 109.4 . . ?
C36A_4 C35A_4 H35B_4 109.4 . . ?
H35A_4 C35A_4 H35B_4 108.0 . . ?
C35A_4 C36A_4 C37A_4 113.6(8) . . ?
C35A_4 C36A_4 H36A_4 108.9 . . ?
C37A_4 C36A_4 H36A_4 108.9 . . ?
C35A_4 C36A_4 H36B_4 108.9 . . ?
C37A_4 C36A_4 H36B_4 108.9 . . ?
H36A_4 C36A_4 H36B_4 107.7 . . ?
C36A_4 C37A_4 C38A_4 109.8(9) . . ?
C36A_4 C37A_4 H37A_4 109.7 . . ?
C38A_4 C37A_4 H37A_4 109.7 . . ?
C36A_4 C37A_4 H37B_4 109.7 . . ?
C38A_4 C37A_4 H37B_4 109.7 . . ?
H37A_4 C37A_4 H37B_4 108.2 . . ?
C37A_4 C38A_4 H38A_4 109.5 . . ?
C37A_4 C38A_4 H38B_4 109.5 . . ?
H38A_4 C38A_4 H38B_4 109.5 . . ?
C37A_4 C38A_4 H38C_4 109.5 . . ?
H38A_4 C38A_4 H38C_4 109.5 . . ?
H38B_4 C38A_4 H38C_4 109.5 . . ?
O7A_4 C39A_4 C40A_4 110.8(5) . . ?
O7A_4 C39A_4 H39A_4 109.5 . . ?
C40A_4 C39A_4 H39A_4 109.5 . . ?
O7A_4 C39A_4 H39B_4 109.5 . . ?
C40A_4 C39A_4 H39B_4 109.5 . . ?
H39A_4 C39A_4 H39B_4 108.1 . . ?
C39A_4 C40A_4 C41A_4 114.9(6) . . ?
C39A_4 C40A_4 H40A_4 108.5 . . ?
C41A_4 C40A_4 H40A_4 108.5 . . ?
C39A_4 C40A_4 H40B_4 108.5 . . ?
C41A_4 C40A_4 H40B_4 108.5 . . ?
H40A_4 C40A_4 H40B_4 107.5 . . ?
C40A_4 C41A_4 C42A_4 113.5(7) . . ?
C40A_4 C41A_4 H41A_4 108.9 . . ?
C42A_4 C41A_4 H41A_4 108.9 . . ?
C40A_4 C41A_4 H41B_4 108.9 . . ?
C42A_4 C41A_4 H41B_4 108.9 . . ?
H41A_4 C41A_4 H41B_4 107.7 . . ?
C41A_4 C42A_4 H42A_4 109.5 . . ?
C41A_4 C42A_4 H42B_4 109.5 . . ?
H42A_4 C42A_4 H42B_4 109.5 . . ?
C41A_4 C42A_4 H42C_4 109.5 . . ?
H42A_4 C42A_4 H42C_4 109.5 . . ?
H42B_4 C42A_4 H42C_4 109.5 . . ?
C6B_4 C1B_4 C18B_4 122.6(7) . . ?
C6B_4 C1B_4 C2B_4 120.4(6) . . ?
C18B_4 C1B_4 C2B_4 116.9(7) . . ?
C7B_4 C2B_4 C1B_4 112.2(6) . . ?
C7B_4 C2B_4 C3B_4 126.2(7) . . ?
C1B_4 C2B_4 C3B_4 121.5(6) . . ?
C10B_4 C3B_4 C2B_4 115.3(6) . . ?
C10B_4 C3B_4 C4B_4 126.6(6) . . ?
C2B_4 C3B_4 C4B_4 118.1(6) . . ?
C11B_4 C4B_4 C5B_4 116.5(6) . . ?
C11B_4 C4B_4 C3B_4 124.8(6) . . ?
C5B_4 C4B_4 C3B_4 118.0(6) . . ?
C4B_4 C5B_4 C6B_4 122.0(6) . . ?
C4B_4 C5B_4 C14B_4 125.2(6) . . ?
C6B_4 C5B_4 C14B_4 112.7(6) . . ?
C1B_4 C6B_4 C15B_4 122.2(7) . . ?
C1B_4 C6B_4 C5B_4 120.0(7) . . ?
C15B_4 C6B_4 C5B_4 117.3(7) . . ?
C8B_4 C7B_4 C2B_4 117.2(7) . . ?
C8B_4 C7B_4 S1B_4 132.9(6) . . ?
C2B_4 C7B_4 S1B_4 109.8(6) . . ?
O6B_4 C8B_4 C7B_4 126.4(7) . . ?
O6B_4 C8B_4 C9B_4 115.9(7) . . ?
C7B_4 C8B_4 C9B_4 117.5(7) . . ?
O7B_4 C9B_4 C10B_4 115.4(7) . . ?
O7B_4 C9B_4 C8B_4 121.3(7) . . ?
C10B_4 C9B_4 C8B_4 123.0(8) . . ?
C3B_4 C10B_4 C9B_4 120.3(7) . . ?
C3B_4 C10B_4 Te1B_4 120.1(5) . . ?
C9B_4 C10B_4 Te1B_4 119.1(6) . . ?
O1B_4 C11B_4 C4B_4 121.2(6) . . ?
O1B_4 C11B_4 C12B_4 120.1(6) . . ?
C4B_4 C11B_4 C12B_4 118.6(7) . . ?
O2B_4 C12B_4 C11B_4 119.4(7) . . ?
O2B_4 C12B_4 C13B_4 117.3(6) . . ?
C11B_4 C12B_4 C13B_4 123.3(7) . . ?
O3B_4 C13B_4 C14B_4 127.8(7) . . ?
O3B_4 C13B_4 C12B_4 113.7(7) . . ?
C14B_4 C13B_4 C12B_4 118.5(7) . . ?
C13B_4 C14B_4 C5B_4 117.5(7) . . ?
C13B_4 C14B_4 S2B_4 133.9(6) . . ?
C5B_4 C14B_4 S2B_4 108.3(5) . . ?
C6B_4 C15B_4 C16B_4 117.5(8) . . ?
C6B_4 C15B_4 S2B_4 108.9(6) . . ?
C16B_4 C15B_4 S2B_4 133.4(7) . . ?
O4B_4 C16B_4 C15B_4 119.4(9) . . ?
O4B_4 C16B_4 C17B_4 120.3(8) . . ?
C15B_4 C16B_4 C17B_4 120.3(8) . . ?
O5B_4 C17B_4 C18B_4 122.0(9) . . ?
O5B_4 C17B_4 C16B_4 117.1(8) . . ?
C18B_4 C17B_4 C16B_4 120.9(8) . . ?
C1B_4 C18B_4 C17B_4 116.5(8) . . ?
C1B_4 C18B_4 S1B_4 108.7(6) . . ?
C17B_4 C18B_4 S1B_4 134.7(6) . . ?
O2B_4 C19B_4 C20B_4 110.2(6) . . ?
O2B_4 C19B_4 H19C_4 109.6 . . ?
C20B_4 C19B_4 H19C_4 109.6 . . ?
O2B_4 C19B_4 H19D_4 109.6 . . ?
C20B_4 C19B_4 H19D_4 109.6 . . ?
H19C_4 C19B_4 H19D_4 108.1 . . ?
C21B_4 C20B_4 C19B_4 113.9(8) . . ?
C21B_4 C20B_4 H20C_4 108.8 . . ?
C19B_4 C20B_4 H20C_4 108.8 . . ?
C21B_4 C20B_4 H20D_4 108.8 . . ?
C19B_4 C20B_4 H20D_4 108.8 . . ?
H20C_4 C20B_4 H20D_4 107.7 . . ?
C20B_4 C21B_4 C22B_4 113.7(10) . . ?
C20B_4 C21B_4 H21C_4 108.8 . . ?
C22B_4 C21B_4 H21C_4 108.8 . . ?
C20B_4 C21B_4 H21D_4 108.8 . . ?
C22B_4 C21B_4 H21D_4 108.8 . . ?
H21C_4 C21B_4 H21D_4 107.7 . . ?
C21B_4 C22B_4 H22D_4 109.5 . . ?
C21B_4 C22B_4 H22E_4 109.5 . . ?
H22D_4 C22B_4 H22E_4 109.5 . . ?
C21B_4 C22B_4 H22F_4 109.5 . . ?
H22D_4 C22B_4 H22F_4 109.5 . . ?
H22E_4 C22B_4 H22F_4 109.5 . . ?
O3B_4 C23B_4 C24B_4 113.6(7) . . ?
O3B_4 C23B_4 H23C_4 108.8 . . ?
C24B_4 C23B_4 H23C_4 108.8 . . ?
O3B_4 C23B_4 H23D_4 108.8 . . ?
C24B_4 C23B_4 H23D_4 108.8 . . ?
H23C_4 C23B_4 H23D_4 107.7 . . ?
C23B_4 C24B_4 C25B_4 113.5(8) . . ?
C23B_4 C24B_4 H24C_4 108.9 . . ?
C25B_4 C24B_4 H24C_4 108.9 . . ?
C23B_4 C24B_4 H24D_4 108.9 . . ?
C25B_4 C24B_4 H24D_4 108.9 . . ?
H24C_4 C24B_4 H24D_4 107.7 . . ?
C24B_4 C25B_4 C26B_4 112.2(9) . . ?
C24B_4 C25B_4 H25C_4 109.2 . . ?
C26B_4 C25B_4 H25C_4 109.2 . . ?
C24B_4 C25B_4 H25D_4 109.2 . . ?
C26B_4 C25B_4 H25D_4 109.2 . . ?
H25C_4 C25B_4 H25D_4 107.9 . . ?
C25B_4 C26B_4 H26D_4 109.5 . . ?
C25B_4 C26B_4 H26E_4 109.5 . . ?
H26D_4 C26B_4 H26E_4 109.5 . . ?
C25B_4 C26B_4 H26F_4 109.5 . . ?
H26D_4 C26B_4 H26F_4 109.5 . . ?
H26E_4 C26B_4 H26F_4 109.5 . . ?
O4B_4 C27B_4 C28B_4 117.3(9) . . ?
O4B_4 C27B_4 H27C_4 108.0 . . ?
C28B_4 C27B_4 H27C_4 108.0 . . ?
O4B_4 C27B_4 H27D_4 108.0 . . ?
C28B_4 C27B_4 H27D_4 108.0 . . ?
H27C_4 C27B_4 H27D_4 107.2 . . ?
C27B_4 C28B_4 C29B_4 114.1(11) . . ?
C27B_4 C28B_4 H28C_4 108.7 . . ?
C29B_4 C28B_4 H28C_4 108.7 . . ?
C27B_4 C28B_4 H28D_4 108.7 . . ?
C29B_4 C28B_4 H28D_4 108.7 . . ?
H28C_4 C28B_4 H28D_4 107.6 . . ?
C28B_4 C29B_4 C30B_4 119.6(14) . . ?
C28B_4 C29B_4 H29C_4 107.4 . . ?
C30B_4 C29B_4 H29C_4 107.4 . . ?
C28B_4 C29B_4 H29D_4 107.4 . . ?
C30B_4 C29B_4 H29D_4 107.4 . . ?
H29C_4 C29B_4 H29D_4 106.9 . . ?
C29B_4 C30B_4 H30D_4 109.5 . . ?
C29B_4 C30B_4 H30E_4 109.5 . . ?
H30D_4 C30B_4 H30E_4 109.5 . . ?
C29B_4 C30B_4 H30F_4 109.5 . . ?
H30D_4 C30B_4 H30F_4 109.5 . . ?
H30E_4 C30B_4 H30F_4 109.5 . . ?
O5B_4 C31B_4 C32B_4 111.3(8) . . ?
O5B_4 C31B_4 H31C_4 109.4 . . ?
C32B_4 C31B_4 H31C_4 109.4 . . ?
O5B_4 C31B_4 H31D_4 109.4 . . ?
C32B_4 C31B_4 H31D_4 109.4 . . ?
H31C_4 C31B_4 H31D_4 108.0 . . ?
C31B_4 C32B_4 C33B_4 105.7(7) . . ?
C31B_4 C32B_4 H32C_4 110.6 . . ?
C33B_4 C32B_4 H32C_4 110.6 . . ?
C31B_4 C32B_4 H32D_4 110.6 . . ?
C33B_4 C32B_4 H32D_4 110.6 . . ?
H32C_4 C32B_4 H32D_4 108.7 . . ?
C32B_4 C33B_4 C34B_4 111.8(12) . . ?
C32B_4 C33B_4 H33C_4 109.3 . . ?
C34B_4 C33B_4 H33C_4 109.3 . . ?
C32B_4 C33B_4 H33D_4 109.3 . . ?
C34B_4 C33B_4 H33D_4 109.3 . . ?
H33C_4 C33B_4 H33D_4 107.9 . . ?
C33B_4 C34B_4 H34D_4 109.5 . . ?
C33B_4 C34B_4 H34E_4 109.5 . . ?
H34D_4 C34B_4 H34E_4 109.5 . . ?
C33B_4 C34B_4 H34F_4 109.5 . . ?
H34D_4 C34B_4 H34F_4 109.5 . . ?
H34E_4 C34B_4 H34F_4 109.5 . . ?
O6B_4 C35B_4 C36B_4 112.5(7) . . ?
O6B_4 C35B_4 H35C_4 109.1 . . ?
C36B_4 C35B_4 H35C_4 109.1 . . ?
O6B_4 C35B_4 H35D_4 109.1 . . ?
C36B_4 C35B_4 H35D_4 109.1 . . ?
H35C_4 C35B_4 H35D_4 107.8 . . ?
C35B_4 C36B_4 C37B_4 113.4(9) . . ?
C35B_4 C36B_4 H36C_4 108.9 . . ?
C37B_4 C36B_4 H36C_4 108.9 . . ?
C35B_4 C36B_4 H36D_4 108.9 . . ?
C37B_4 C36B_4 H36D_4 108.9 . . ?
H36C_4 C36B_4 H36D_4 107.7 . . ?
C36B_4 C37B_4 C38B_4 110.7(10) . . ?
C36B_4 C37B_4 H37C_4 109.5 . . ?
C38B_4 C37B_4 H37C_4 109.5 . . ?
C36B_4 C37B_4 H37D_4 109.5 . . ?
C38B_4 C37B_4 H37D_4 109.5 . . ?
H37C_4 C37B_4 H37D_4 108.1 . . ?
C37B_4 C38B_4 H38D_4 109.5 . . ?
C37B_4 C38B_4 H38E_4 109.5 . . ?
H38D_4 C38B_4 H38E_4 109.5 . . ?
C37B_4 C38B_4 H38F_4 109.5 . . ?
H38D_4 C38B_4 H38F_4 109.5 . . ?
H38E_4 C38B_4 H38F_4 109.5 . . ?
O7B_4 C39B_4 C40B_4 111.8(6) . . ?
O7B_4 C39B_4 H39C_4 109.3 . . ?
C40B_4 C39B_4 H39C_4 109.3 . . ?
O7B_4 C39B_4 H39D_4 109.3 . . ?
C40B_4 C39B_4 H39D_4 109.3 . . ?
H39C_4 C39B_4 H39D_4 107.9 . . ?
C39B_4 C40B_4 C41B_4 112.0(8) . . ?
C39B_4 C40B_4 H40C_4 109.2 . . ?
C41B_4 C40B_4 H40C_4 109.2 . . ?
C39B_4 C40B_4 H40D_4 109.2 . . ?
C41B_4 C40B_4 H40D_4 109.2 . . ?
H40C_4 C40B_4 H40D_4 107.9 . . ?
C40B_4 C41B_4 C42B_4 112.8(9) . . ?
C40B_4 C41B_4 H41C_4 109.0 . . ?
C42B_4 C41B_4 H41C_4 109.0 . . ?
C40B_4 C41B_4 H41D_4 109.0 . . ?
C42B_4 C41B_4 H41D_4 109.0 . . ?
H41C_4 C41B_4 H41D_4 107.8 . . ?
C41B_4 C42B_4 H42D_4 109.5 . . ?
C41B_4 C42B_4 H42E_4 109.5 . . ?
H42D_4 C42B_4 H42E_4 109.5 . . ?
C41B_4 C42B_4 H42F_4 109.5 . . ?
H42D_4 C42B_4 H42F_4 109.5 . . ?
H42E_4 C42B_4 H42F_4 109.5 . . ?
C11A_4 O1A_4 Te1A_4 123.1(5) . . ?
C12A_4 O2A_4 C19A_4 112.0(7) . . ?
C13A_4 O3A_4 C23A_4 116.6(8) . . ?
C16A_4 O4A_4 C27A_4 116.2(8) . . ?
C17A_4 O5A_4 C31A_4 116.5(8) . . ?
C8A_4 O6A_4 C35A_4 123.6(7) . . ?
C9A_4 O7A_4 C39A_4 118.5(6) . . ?
C11B_4 O1B_4 Te1B_4 122.2(4) . . ?
C12B_4 O2B_4 C19B_4 116.9(6) . . ?
C13B_4 O3B_4 C23B_4 121.9(6) . . ?
C16B_4 O4B_4 C27B_4 119.3(9) . . ?
C17B_4 O5B_4 C31B_4 112.1(7) . . ?
C8B_4 O6B_4 C35B_4 123.9(7) . . ?
C9B_4 O7B_4 C39B_4 120.6(7) . . ?
C18A_4 S1A_4 C7A_4 93.0(4) . . ?
C15A_4 S2A_4 C14A_4 92.8(4) . . ?
C18B_4 S1B_4 C7B_4 92.4(4) . . ?
C15B_4 S2B_4 C14B_4 92.7(4) . . ?
O1AB_4 Te1A_4 O1A_4 82.6(2) . . ?
O1AB_4 Te1A_4 O2AB_4 77.0(2) . . ?
O1A_4 Te1A_4 O2AB_4 157.0(2) . . ?
O1AB_4 Te1A_4 C10A_4 103.1(3) . . ?
O1A_4 Te1A_4 C10A_4 87.2(3) . . ?
O2AB_4 Te1A_4 C10A_4 87.3(3) . . ?
O1AB_4 Te1A_4 Te1B_4 40.38(15) . . ?
O1A_4 Te1A_4 Te1B_4 122.17(16) . . ?
O2AB_4 Te1A_4 Te1B_4 36.57(15) . . ?
C10A_4 Te1A_4 Te1B_4 96.1(2) . . ?
O2AB_4 Te1B_4 O1AB_4 76.9(2) . . ?
O2AB_4 Te1B_4 O1B_4 82.5(2) . . ?
O1AB_4 Te1B_4 O1B_4 155.7(2) . . ?
O2AB_4 Te1B_4 C10B_4 105.8(3) . . ?
O1AB_4 Te1B_4 C10B_4 86.3(3) . . ?
O1B_4 Te1B_4 C10B_4 87.1(2) . . ?
O2AB_4 Te1B_4 Te1A_4 40.38(15) . . ?
O1AB_4 Te1B_4 Te1A_4 36.56(15) . . ?
O1B_4 Te1B_4 Te1A_4 121.76(15) . . ?
C10B_4 Te1B_4 Te1A_4 97.0(2) . . ?
Te1A_4 O1AB_4 Te1B_4 103.1(2) . . ?
Te1B_4 O2AB_4 Te1A_4 103.0(2) . . ?
C18A_5 C1A_5 C6A_5 122.4(7) . . ?
C18A_5 C1A_5 C2A_5 117.9(7) . . ?
C6A_5 C1A_5 C2A_5 119.7(6) . . ?
C7A_5 C2A_5 C3A_5 126.0(6) . . ?
C7A_5 C2A_5 C1A_5 112.2(6) . . ?
C3A_5 C2A_5 C1A_5 121.7(6) . . ?
C10A_5 C3A_5 C2A_5 114.3(6) . . ?
C10A_5 C3A_5 C4A_5 127.1(6) . . ?
C2A_5 C3A_5 C4A_5 118.6(6) . . ?
C11A_5 C4A_5 C5A_5 116.1(6) . . ?
C11A_5 C4A_5 C3A_5 125.7(6) . . ?
C5A_5 C4A_5 C3A_5 118.1(6) . . ?
C14A_5 C5A_5 C4A_5 125.9(7) . . ?
C14A_5 C5A_5 C6A_5 112.8(6) . . ?
C4A_5 C5A_5 C6A_5 120.9(6) . . ?
C1A_5 C6A_5 C15A_5 122.4(7) . . ?
C1A_5 C6A_5 C5A_5 120.7(6) . . ?
C15A_5 C6A_5 C5A_5 116.7(7) . . ?
C8A_5 C7A_5 C2A_5 117.9(7) . . ?
C8A_5 C7A_5 S1A_5 132.9(6) . . ?
C2A_5 C7A_5 S1A_5 109.1(5) . . ?
O6A_5 C8A_5 C7A_5 125.8(7) . . ?
O6A_5 C8A_5 C9A_5 115.6(7) . . ?
C7A_5 C8A_5 C9A_5 118.5(7) . . ?
O7A_5 C9A_5 C10A_5 115.8(6) . . ?
O7A_5 C9A_5 C8A_5 123.1(6) . . ?
C10A_5 C9A_5 C8A_5 120.8(7) . . ?
C3A_5 C10A_5 C9A_5 122.0(6) . . ?
C3A_5 C10A_5 Te1A_5 118.2(5) . . ?
C9A_5 C10A_5 Te1A_5 119.6(5) . . ?
O1A_5 C11A_5 C4A_5 121.5(6) . . ?
O1A_5 C11A_5 C12A_5 119.5(6) . . ?
C4A_5 C11A_5 C12A_5 118.9(7) . . ?
O2A_5 C12A_5 C13A_5 118.4(7) . . ?
O2A_5 C12A_5 C11A_5 118.3(7) . . ?
C13A_5 C12A_5 C11A_5 123.2(7) . . ?
O3A_5 C13A_5 C14A_5 123.3(7) . . ?
O3A_5 C13A_5 C12A_5 118.2(7) . . ?
C14A_5 C13A_5 C12A_5 118.5(7) . . ?
C13A_5 C14A_5 C5A_5 117.0(7) . . ?
C13A_5 C14A_5 S2A_5 133.1(6) . . ?
C5A_5 C14A_5 S2A_5 109.8(5) . . ?
C6A_5 C15A_5 C16A_5 116.3(7) . . ?
C6A_5 C15A_5 S2A_5 108.4(6) . . ?
C16A_5 C15A_5 S2A_5 135.2(6) . . ?
C15A_5 C16A_5 O4A_5 118.3(8) . . ?
C15A_5 C16A_5 C17A_5 121.4(8) . . ?
O4A_5 C16A_5 C17A_5 120.2(8) . . ?
O5A_5 C17A_5 C18A_5 118.5(8) . . ?
O5A_5 C17A_5 C16A_5 120.8(8) . . ?
C18A_5 C17A_5 C16A_5 120.7(8) . . ?
C1A_5 C18A_5 C17A_5 116.9(7) . . ?
C1A_5 C18A_5 S1A_5 108.1(6) . . ?
C17A_5 C18A_5 S1A_5 135.0(6) . . ?
O2A_5 C19A_5 C20A_5 108.0(7) . . ?
O2A_5 C19A_5 H19A_5 110.1 . . ?
C20A_5 C19A_5 H19A_5 110.1 . . ?
O2A_5 C19A_5 H19B_5 110.1 . . ?
C20A_5 C19A_5 H19B_5 110.1 . . ?
H19A_5 C19A_5 H19B_5 108.4 . . ?
C21A_5 C20A_5 C19A_5 114.4(7) . . ?
C21A_5 C20A_5 H20A_5 108.7 . . ?
C19A_5 C20A_5 H20A_5 108.7 . . ?
C21A_5 C20A_5 H20B_5 108.7 . . ?
C19A_5 C20A_5 H20B_5 108.7 . . ?
H20A_5 C20A_5 H20B_5 107.6 . . ?
C20A_5 C21A_5 C22A_5 112.4(8) . . ?
C20A_5 C21A_5 H21A_5 109.1 . . ?
C22A_5 C21A_5 H21A_5 109.1 . . ?
C20A_5 C21A_5 H21B_5 109.1 . . ?
C22A_5 C21A_5 H21B_5 109.1 . . ?
H21A_5 C21A_5 H21B_5 107.9 . . ?
C21A_5 C22A_5 H22A_5 109.5 . . ?
C21A_5 C22A_5 H22B_5 109.5 . . ?
H22A_5 C22A_5 H22B_5 109.5 . . ?
C21A_5 C22A_5 H22C_5 109.5 . . ?
H22A_5 C22A_5 H22C_5 109.5 . . ?
H22B_5 C22A_5 H22C_5 109.5 . . ?
O3A_5 C23A_5 C24A_5 111.4(8) . . ?
O3A_5 C23A_5 H23A_5 109.4 . . ?
C24A_5 C23A_5 H23A_5 109.4 . . ?
O3A_5 C23A_5 H23B_5 109.4 . . ?
C24A_5 C23A_5 H23B_5 109.4 . . ?
H23A_5 C23A_5 H23B_5 108.0 . . ?
C25A_5 C24A_5 C23A_5 108.5(10) . . ?
C25A_5 C24A_5 H24A_5 110.0 . . ?
C23A_5 C24A_5 H24A_5 110.0 . . ?
C25A_5 C24A_5 H24B_5 110.0 . . ?
C23A_5 C24A_5 H24B_5 110.0 . . ?
H24A_5 C24A_5 H24B_5 108.4 . . ?
C24A_5 C25A_5 C26A_5 111.0(11) . . ?
C24A_5 C25A_5 H25A_5 109.4 . . ?
C26A_5 C25A_5 H25A_5 109.4 . . ?
C24A_5 C25A_5 H25B_5 109.4 . . ?
C26A_5 C25A_5 H25B_5 109.4 . . ?
H25A_5 C25A_5 H25B_5 108.0 . . ?
C25A_5 C26A_5 H26A_5 109.5 . . ?
C25A_5 C26A_5 H26B_5 109.5 . . ?
H26A_5 C26A_5 H26B_5 109.5 . . ?
C25A_5 C26A_5 H26C_5 109.5 . . ?
H26A_5 C26A_5 H26C_5 109.5 . . ?
H26B_5 C26A_5 H26C_5 109.5 . . ?
O4A_5 C27A_5 C28A_5 112.3(8) . . ?
O4A_5 C27A_5 H27A_5 109.1 . . ?
C28A_5 C27A_5 H27A_5 109.1 . . ?
O4A_5 C27A_5 H27B_5 109.1 . . ?
C28A_5 C27A_5 H27B_5 109.1 . . ?
H27A_5 C27A_5 H27B_5 107.9 . . ?
C27A_5 C28A_5 C29A_5 117.8(11) . . ?
C27A_5 C28A_5 H28A_5 107.9 . . ?
C29A_5 C28A_5 H28A_5 107.9 . . ?
C27A_5 C28A_5 H28B_5 107.9 . . ?
C29A_5 C28A_5 H28B_5 107.9 . . ?
H28A_5 C28A_5 H28B_5 107.2 . . ?
C28A_5 C29A_5 C30A_5 117.1(13) . . ?
C28A_5 C29A_5 H29A_5 108.0 . . ?
C30A_5 C29A_5 H29A_5 108.0 . . ?
C28A_5 C29A_5 H29B_5 108.0 . . ?
C30A_5 C29A_5 H29B_5 108.0 . . ?
H29A_5 C29A_5 H29B_5 107.3 . . ?
C29A_5 C30A_5 H30A_5 109.5 . . ?
C29A_5 C30A_5 H30B_5 109.5 . . ?
H30A_5 C30A_5 H30B_5 109.5 . . ?
C29A_5 C30A_5 H30C_5 109.5 . . ?
H30A_5 C30A_5 H30C_5 109.5 . . ?
H30B_5 C30A_5 H30C_5 109.5 . . ?
O5A_5 C31A_5 C32A_5 110.2(8) . . ?
O5A_5 C31A_5 H31A_5 109.6 . . ?
C32A_5 C31A_5 H31A_5 109.6 . . ?
O5A_5 C31A_5 H31B_5 109.6 . . ?
C32A_5 C31A_5 H31B_5 109.6 . . ?
H31A_5 C31A_5 H31B_5 108.1 . . ?
C31A_5 C32A_5 C33A_5 117.1(10) . . ?
C31A_5 C32A_5 H32A_5 108.0 . . ?
C33A_5 C32A_5 H32A_5 108.0 . . ?
C31A_5 C32A_5 H32B_5 108.0 . . ?
C33A_5 C32A_5 H32B_5 108.0 . . ?
H32A_5 C32A_5 H32B_5 107.3 . . ?
C32A_5 C33A_5 C34A_5 116.7(12) . . ?
C32A_5 C33A_5 H33A_5 108.1 . . ?
C34A_5 C33A_5 H33A_5 108.1 . . ?
C32A_5 C33A_5 H33B_5 108.1 . . ?
C34A_5 C33A_5 H33B_5 108.1 . . ?
H33A_5 C33A_5 H33B_5 107.3 . . ?
C33A_5 C34A_5 H34A_5 109.5 . . ?
C33A_5 C34A_5 H34B_5 109.5 . . ?
H34A_5 C34A_5 H34B_5 109.5 . . ?
C33A_5 C34A_5 H34C_5 109.5 . . ?
H34A_5 C34A_5 H34C_5 109.5 . . ?
H34B_5 C34A_5 H34C_5 109.5 . . ?
O6A_5 C35A_5 C36A_5 114.0(6) . . ?
O6A_5 C35A_5 H35A_5 108.8 . . ?
C36A_5 C35A_5 H35A_5 108.8 . . ?
O6A_5 C35A_5 H35B_5 108.8 . . ?
C36A_5 C35A_5 H35B_5 108.8 . . ?
H35A_5 C35A_5 H35B_5 107.6 . . ?
C35A_5 C36A_5 C37A_5 112.8(7) . . ?
C35A_5 C36A_5 H36A_5 109.0 . . ?
C37A_5 C36A_5 H36A_5 109.0 . . ?
C35A_5 C36A_5 H36B_5 109.0 . . ?
C37A_5 C36A_5 H36B_5 109.0 . . ?
H36A_5 C36A_5 H36B_5 107.8 . . ?
C36A_5 C37A_5 C38A_5 110.8(9) . . ?
C36A_5 C37A_5 H37A_5 109.5 . . ?
C38A_5 C37A_5 H37A_5 109.5 . . ?
C36A_5 C37A_5 H37B_5 109.5 . . ?
C38A_5 C37A_5 H37B_5 109.5 . . ?
H37A_5 C37A_5 H37B_5 108.1 . . ?
C37A_5 C38A_5 H38A_5 109.5 . . ?
C37A_5 C38A_5 H38B_5 109.5 . . ?
H38A_5 C38A_5 H38B_5 109.5 . . ?
C37A_5 C38A_5 H38C_5 109.5 . . ?
H38A_5 C38A_5 H38C_5 109.5 . . ?
H38B_5 C38A_5 H38C_5 109.5 . . ?
O7A_5 C39A_5 C40A_5 110.9(5) . . ?
O7A_5 C39A_5 H39A_5 109.5 . . ?
C40A_5 C39A_5 H39A_5 109.5 . . ?
O7A_5 C39A_5 H39B_5 109.4 . . ?
C40A_5 C39A_5 H39B_5 109.4 . . ?
H39A_5 C39A_5 H39B_5 108.0 . . ?
C39A_5 C40A_5 C41A_5 114.4(6) . . ?
C39A_5 C40A_5 H40A_5 108.7 . . ?
C41A_5 C40A_5 H40A_5 108.7 . . ?
C39A_5 C40A_5 H40B_5 108.7 . . ?
C41A_5 C40A_5 H40B_5 108.7 . . ?
H40A_5 C40A_5 H40B_5 107.6 . . ?
C40A_5 C41A_5 C42A_5 114.7(7) . . ?
C40A_5 C41A_5 H41A_5 108.6 . . ?
C42A_5 C41A_5 H41A_5 108.6 . . ?
C40A_5 C41A_5 H41B_5 108.6 . . ?
C42A_5 C41A_5 H41B_5 108.6 . . ?
H41A_5 C41A_5 H41B_5 107.6 . . ?
C41A_5 C42A_5 H42A_5 109.5 . . ?
C41A_5 C42A_5 H42B_5 109.5 . . ?
H42A_5 C42A_5 H42B_5 109.5 . . ?
C41A_5 C42A_5 H42C_5 109.5 . . ?
H42A_5 C42A_5 H42C_5 109.5 . . ?
H42B_5 C42A_5 H42C_5 109.5 . . ?
C6B_5 C1B_5 C18B_5 122.5(7) . . ?
C6B_5 C1B_5 C2B_5 120.1(7) . . ?
C18B_5 C1B_5 C2B_5 117.2(7) . . ?
C7B_5 C2B_5 C3B_5 126.6(6) . . ?
C7B_5 C2B_5 C1B_5 112.9(6) . . ?
C3B_5 C2B_5 C1B_5 120.4(6) . . ?
C10B_5 C3B_5 C2B_5 114.1(6) . . ?
C10B_5 C3B_5 C4B_5 125.9(6) . . ?
C2B_5 C3B_5 C4B_5 120.0(6) . . ?
C11B_5 C4B_5 C5B_5 116.3(6) . . ?
C11B_5 C4B_5 C3B_5 126.3(6) . . ?
C5B_5 C4B_5 C3B_5 116.8(6) . . ?
C14B_5 C5B_5 C4B_5 125.3(7) . . ?
C14B_5 C5B_5 C6B_5 112.2(6) . . ?
C4B_5 C5B_5 C6B_5 121.9(6) . . ?
C1B_5 C6B_5 C15B_5 122.2(7) . . ?
C1B_5 C6B_5 C5B_5 120.6(6) . . ?
C15B_5 C6B_5 C5B_5 116.8(7) . . ?
C2B_5 C7B_5 C8B_5 117.9(7) . . ?
C2B_5 C7B_5 S1B_5 108.8(5) . . ?
C8B_5 C7B_5 S1B_5 133.0(6) . . ?
O6B_5 C8B_5 C7B_5 127.0(7) . . ?
O6B_5 C8B_5 C9B_5 116.4(6) . . ?
C7B_5 C8B_5 C9B_5 116.6(6) . . ?
O7B_5 C9B_5 C10B_5 114.9(6) . . ?
O7B_5 C9B_5 C8B_5 122.1(6) . . ?
C10B_5 C9B_5 C8B_5 122.7(6) . . ?
C3B_5 C10B_5 C9B_5 121.7(7) . . ?
C3B_5 C10B_5 Te1B_5 119.8(5) . . ?
C9B_5 C10B_5 Te1B_5 118.1(5) . . ?
C4B_5 C11B_5 O1B_5 120.8(6) . . ?
C4B_5 C11B_5 C12B_5 120.2(7) . . ?
O1B_5 C11B_5 C12B_5 118.8(7) . . ?
O2B_5 C12B_5 C11B_5 118.3(7) . . ?
O2B_5 C12B_5 C13B_5 119.6(7) . . ?
C11B_5 C12B_5 C13B_5 122.0(7) . . ?
O3B_5 C13B_5 C14B_5 125.9(7) . . ?
O3B_5 C13B_5 C12B_5 115.7(7) . . ?
C14B_5 C13B_5 C12B_5 118.2(7) . . ?
C13B_5 C14B_5 C5B_5 117.7(7) . . ?
C13B_5 C14B_5 S2B_5 132.0(6) . . ?
C5B_5 C14B_5 S2B_5 110.1(6) . . ?
C16B_5 C15B_5 C6B_5 116.6(7) . . ?
C16B_5 C15B_5 S2B_5 134.4(6) . . ?
C6B_5 C15B_5 S2B_5 108.9(6) . . ?
O4B_5 C16B_5 C15B_5 120.1(8) . . ?
O4B_5 C16B_5 C17B_5 118.0(8) . . ?
C15B_5 C16B_5 C17B_5 121.8(7) . . ?
O5B_5 C17B_5 C18B_5 124.5(8) . . ?
O5B_5 C17B_5 C16B_5 115.9(7) . . ?
C18B_5 C17B_5 C16B_5 119.3(8) . . ?
C1B_5 C18B_5 C17B_5 117.6(7) . . ?
C1B_5 C18B_5 S1B_5 108.0(5) . . ?
C17B_5 C18B_5 S1B_5 134.4(7) . . ?
O2B_5 C19B_5 C20B_5 110.7(8) . . ?
O2B_5 C19B_5 H19C_5 109.5 . . ?
C20B_5 C19B_5 H19C_5 109.5 . . ?
O2B_5 C19B_5 H19D_5 109.5 . . ?
C20B_5 C19B_5 H19D_5 109.5 . . ?
H19C_5 C19B_5 H19D_5 108.1 . . ?
C19B_5 C20B_5 C21B_5 109.9(10) . . ?
C19B_5 C20B_5 H20C_5 109.7 . . ?
C21B_5 C20B_5 H20C_5 109.7 . . ?
C19B_5 C20B_5 H20D_5 109.7 . . ?
C21B_5 C20B_5 H20D_5 109.7 . . ?
H20C_5 C20B_5 H20D_5 108.2 . . ?
C20B_5 C21B_5 C22B_5 101.2(7) . . ?
C20B_5 C21B_5 H21C_5 111.5 . . ?
C22B_5 C21B_5 H21C_5 111.5 . . ?
C20B_5 C21B_5 H21D_5 111.5 . . ?
C22B_5 C21B_5 H21D_5 111.5 . . ?
H21C_5 C21B_5 H21D_5 109.3 . . ?
C21B_5 C22B_5 H22D_5 109.5 . . ?
C21B_5 C22B_5 H22E_5 109.5 . . ?
H22D_5 C22B_5 H22E_5 109.5 . . ?
C21B_5 C22B_5 H22F_5 109.5 . . ?
H22D_5 C22B_5 H22F_5 109.5 . . ?
H22E_5 C22B_5 H22F_5 109.5 . . ?
O3B_5 C23B_5 C24B_5 111.6(7) . . ?
O3B_5 C23B_5 H23C_5 109.3 . . ?
C24B_5 C23B_5 H23C_5 109.3 . . ?
O3B_5 C23B_5 H23D_5 109.3 . . ?
C24B_5 C23B_5 H23D_5 109.3 . . ?
H23C_5 C23B_5 H23D_5 108.0 . . ?
C23B_5 C24B_5 C25B_5 114.6(9) . . ?
C23B_5 C24B_5 H24C_5 108.6 . . ?
C25B_5 C24B_5 H24C_5 108.6 . . ?
C23B_5 C24B_5 H24D_5 108.6 . . ?
C25B_5 C24B_5 H24D_5 108.6 . . ?
H24C_5 C24B_5 H24D_5 107.6 . . ?
C24B_5 C25B_5 C26B_5 112.3(9) . . ?
C24B_5 C25B_5 H25C_5 109.1 . . ?
C26B_5 C25B_5 H25C_5 109.1 . . ?
C24B_5 C25B_5 H25D_5 109.1 . . ?
C26B_5 C25B_5 H25D_5 109.1 . . ?
H25C_5 C25B_5 H25D_5 107.9 . . ?
C25B_5 C26B_5 H26D_5 109.5 . . ?
C25B_5 C26B_5 H26E_5 109.5 . . ?
H26D_5 C26B_5 H26E_5 109.5 . . ?
C25B_5 C26B_5 H26F_5 109.5 . . ?
H26D_5 C26B_5 H26F_5 109.5 . . ?
H26E_5 C26B_5 H26F_5 109.5 . . ?
O4B_5 C27B_5 C28B_5 109.7(7) . . ?
O4B_5 C27B_5 H27C_5 109.7 . . ?
C28B_5 C27B_5 H27C_5 109.7 . . ?
O4B_5 C27B_5 H27D_5 109.7 . . ?
C28B_5 C27B_5 H27D_5 109.7 . . ?
H27C_5 C27B_5 H27D_5 108.2 . . ?
C27B_5 C28B_5 C29B_5 115.2(8) . . ?
C27B_5 C28B_5 H28C_5 108.5 . . ?
C29B_5 C28B_5 H28C_5 108.5 . . ?
C27B_5 C28B_5 H28D_5 108.5 . . ?
C29B_5 C28B_5 H28D_5 108.5 . . ?
H28C_5 C28B_5 H28D_5 107.5 . . ?
C28B_5 C29B_5 C30B_5 113.0(9) . . ?
C28B_5 C29B_5 H29C_5 109.0 . . ?
C30B_5 C29B_5 H29C_5 109.0 . . ?
C28B_5 C29B_5 H29D_5 109.0 . . ?
C30B_5 C29B_5 H29D_5 109.0 . . ?
H29C_5 C29B_5 H29D_5 107.8 . . ?
C29B_5 C30B_5 H30D_5 109.5 . . ?
C29B_5 C30B_5 H30E_5 109.5 . . ?
H30D_5 C30B_5 H30E_5 109.5 . . ?
C29B_5 C30B_5 H30F_5 109.5 . . ?
H30D_5 C30B_5 H30F_5 109.5 . . ?
H30E_5 C30B_5 H30F_5 109.5 . . ?
O5B_5 C31B_5 C32B_5 113.8(9) . . ?
O5B_5 C31B_5 H31C_5 108.8 . . ?
C32B_5 C31B_5 H31C_5 108.8 . . ?
O5B_5 C31B_5 H31D_5 108.8 . . ?
C32B_5 C31B_5 H31D_5 108.8 . . ?
H31C_5 C31B_5 H31D_5 107.7 . . ?
C31B_5 C32B_5 C33B_5 108.8(9) . . ?
C31B_5 C32B_5 H32C_5 109.9 . . ?
C33B_5 C32B_5 H32C_5 109.9 . . ?
C31B_5 C32B_5 H32D_5 109.9 . . ?
C33B_5 C32B_5 H32D_5 109.9 . . ?
H32C_5 C32B_5 H32D_5 108.3 . . ?
C32B_5 C33B_5 C34B_5 107.6(12) . . ?
C32B_5 C33B_5 H33C_5 110.2 . . ?
C34B_5 C33B_5 H33C_5 110.2 . . ?
C32B_5 C33B_5 H33D_5 110.2 . . ?
C34B_5 C33B_5 H33D_5 110.2 . . ?
H33C_5 C33B_5 H33D_5 108.5 . . ?
C33B_5 C34B_5 H34D_5 109.5 . . ?
C33B_5 C34B_5 H34E_5 109.5 . . ?
H34D_5 C34B_5 H34E_5 109.5 . . ?
C33B_5 C34B_5 H34F_5 109.5 . . ?
H34D_5 C34B_5 H34F_5 109.5 . . ?
H34E_5 C34B_5 H34F_5 109.5 . . ?
O6B_5 C35B_5 C36B_5 115.1(6) . . ?
O6B_5 C35B_5 H35C_5 108.5 . . ?
C36B_5 C35B_5 H35C_5 108.5 . . ?
O6B_5 C35B_5 H35D_5 108.5 . . ?
C36B_5 C35B_5 H35D_5 108.5 . . ?
H35C_5 C35B_5 H35D_5 107.5 . . ?
C35B_5 C36B_5 C37B_5 112.3(6) . . ?
C35B_5 C36B_5 H36C_5 109.1 . . ?
C37B_5 C36B_5 H36C_5 109.1 . . ?
C35B_5 C36B_5 H36D_5 109.1 . . ?
C37B_5 C36B_5 H36D_5 109.1 . . ?
H36C_5 C36B_5 H36D_5 107.9 . . ?
C36B_5 C37B_5 C38B_5 115.0(8) . . ?
C36B_5 C37B_5 H37C_5 108.5 . . ?
C38B_5 C37B_5 H37C_5 108.5 . . ?
C36B_5 C37B_5 H37D_5 108.5 . . ?
C38B_5 C37B_5 H37D_5 108.5 . . ?
H37C_5 C37B_5 H37D_5 107.5 . . ?
C37B_5 C38B_5 H38D_5 109.5 . . ?
C37B_5 C38B_5 H38E_5 109.5 . . ?
H38D_5 C38B_5 H38E_5 109.5 . . ?
C37B_5 C38B_5 H38F_5 109.5 . . ?
H38D_5 C38B_5 H38F_5 109.5 . . ?
H38E_5 C38B_5 H38F_5 109.5 . . ?
O7B_5 C39B_5 C40B_5 108.9(6) . . ?
O7B_5 C39B_5 H39C_5 109.9 . . ?
C40B_5 C39B_5 H39C_5 109.9 . . ?
O7B_5 C39B_5 H39D_5 109.9 . . ?
C40B_5 C39B_5 H39D_5 109.9 . . ?
H39C_5 C39B_5 H39D_5 108.3 . . ?
C39B_5 C40B_5 C41B_5 117.5(7) . . ?
C39B_5 C40B_5 H40C_5 107.9 . . ?
C41B_5 C40B_5 H40C_5 107.9 . . ?
C39B_5 C40B_5 H40D_5 107.9 . . ?
C41B_5 C40B_5 H40D_5 107.9 . . ?
H40C_5 C40B_5 H40D_5 107.2 . . ?
C40B_5 C41B_5 C42B_5 113.2(8) . . ?
C40B_5 C41B_5 H41C_5 108.9 . . ?
C42B_5 C41B_5 H41C_5 108.9 . . ?
C40B_5 C41B_5 H41D_5 108.9 . . ?
C42B_5 C41B_5 H41D_5 108.9 . . ?
H41C_5 C41B_5 H41D_5 107.8 . . ?
C41B_5 C42B_5 H42D_5 109.5 . . ?
C41B_5 C42B_5 H42E_5 109.5 . . ?
H42D_5 C42B_5 H42E_5 109.5 . . ?
C41B_5 C42B_5 H42F_5 109.5 . . ?
H42D_5 C42B_5 H42F_5 109.5 . . ?
H42E_5 C42B_5 H42F_5 109.5 . . ?
C11A_5 O1A_5 Te1A_5 120.7(4) . . ?
C12A_5 O2A_5 C19A_5 118.3(7) . . ?
C13A_5 O3A_5 C23A_5 113.0(7) . . ?
C16A_5 O4A_5 C27A_5 115.8(8) . . ?
C17A_5 O5A_5 C31A_5 116.0(7) . . ?
C8A_5 O6A_5 C35A_5 123.5(6) . . ?
C9A_5 O7A_5 C39A_5 119.5(6) . . ?
C11B_5 O1B_5 Te1B_5 121.3(4) . . ?
C12B_5 O2B_5 C19B_5 113.6(7) . . ?
C13B_5 O3B_5 C23B_5 120.2(7) . . ?
C16B_5 O4B_5 C27B_5 113.8(7) . . ?
C17B_5 O5B_5 C31B_5 117.5(8) . . ?
C8B_5 O6B_5 C35B_5 121.3(6) . . ?
C9B_5 O7B_5 C39B_5 123.3(6) . . ?
C18A_5 S1A_5 C7A_5 92.7(3) . . ?
C15A_5 S2A_5 C14A_5 92.3(4) . . ?
C18B_5 S1B_5 C7B_5 93.2(3) . . ?
C15B_5 S2B_5 C14B_5 91.9(3) . . ?
O1AB_5 Te1A_5 O1A_5 82.1(2) . . ?
O1AB_5 Te1A_5 O2AB_5 76.6(2) . . ?
O1A_5 Te1A_5 O2AB_5 156.9(2) . . ?
O1AB_5 Te1A_5 C10A_5 104.0(2) . . ?
O1A_5 Te1A_5 C10A_5 88.6(2) . . ?
O2AB_5 Te1A_5 C10A_5 88.0(2) . . ?
O1AB_5 Te1A_5 Te1B_5 39.92(14) . . ?
O1A_5 Te1A_5 Te1B_5 121.64(14) . . ?
O2AB_5 Te1A_5 Te1B_5 36.69(14) . . ?
C10A_5 Te1A_5 Te1B_5 97.93(19) . . ?
O2AB_5 Te1B_5 O1AB_5 76.6(2) . . ?
O2AB_5 Te1B_5 O1B_5 83.2(2) . . ?
O1AB_5 Te1B_5 O1B_5 157.6(2) . . ?
O2AB_5 Te1B_5 C10B_5 102.8(3) . . ?
O1AB_5 Te1B_5 C10B_5 88.2(2) . . ?
O1B_5 Te1B_5 C10B_5 86.8(2) . . ?
O2AB_5 Te1B_5 Te1A_5 40.44(15) . . ?
O1AB_5 Te1B_5 Te1A_5 36.19(14) . . ?
O1B_5 Te1B_5 Te1A_5 123.12(14) . . ?
C10B_5 Te1B_5 Te1A_5 97.2(2) . . ?
Te1A_5 O1AB_5 Te1B_5 103.9(2) . . ?
Te1B_5 O2AB_5 Te1A_5 102.9(2) . . ?
C6A_6 C1A_6 C18A_6 122.8(10) . . ?
C6A_6 C1A_6 C2A_6 119.3(9) . . ?
C18A_6 C1A_6 C2A_6 117.5(10) . . ?
C3A_6 C2A_6 C7A_6 124.7(9) . . ?
C3A_6 C2A_6 C1A_6 123.0(9) . . ?
C7A_6 C2A_6 C1A_6 111.8(8) . . ?
C2A_6 C3A_6 C10A_6 115.5(9) . . ?
C2A_6 C3A_6 C4A_6 117.5(9) . . ?
C10A_6 C3A_6 C4A_6 127.0(8) . . ?
C11A_6 C4A_6 C5A_6 117.5(9) . . ?
C11A_6 C4A_6 C3A_6 124.3(8) . . ?
C5A_6 C4A_6 C3A_6 117.3(8) . . ?
C14A_6 C5A_6 C4A_6 125.6(9) . . ?
C14A_6 C5A_6 C6A_6 110.5(9) . . ?
C4A_6 C5A_6 C6A_6 122.8(9) . . ?
C1A_6 C6A_6 C15A_6 121.2(10) . . ?
C1A_6 C6A_6 C5A_6 119.8(9) . . ?
C15A_6 C6A_6 C5A_6 118.0(10) . . ?
C8A_6 C7A_6 C2A_6 118.1(9) . . ?
C8A_6 C7A_6 S1A_6 130.6(9) . . ?
C2A_6 C7A_6 S1A_6 110.9(8) . . ?
O6A_6 C8A_6 C7A_6 124.7(10) . . ?
O6A_6 C8A_6 C9A_6 117.2(10) . . ?
C7A_6 C8A_6 C9A_6 118.1(10) . . ?
C10A_6 C9A_6 O7A_6 114.0(9) . . ?
C10A_6 C9A_6 C8A_6 122.0(10) . . ?
O7A_6 C9A_6 C8A_6 123.1(10) . . ?
C9A_6 C10A_6 C3A_6 120.7(9) . . ?
C9A_6 C10A_6 Te1A_6 119.6(7) . . ?
C3A_6 C10A_6 Te1A_6 119.7(7) . . ?
O1A_6 C11A_6 C4A_6 121.8(9) . . ?
O1A_6 C11A_6 C12A_6 119.9(8) . . ?
C4A_6 C11A_6 C12A_6 118.1(9) . . ?
O2A_6 C12A_6 C13A_6 120.0(9) . . ?
O2A_6 C12A_6 C11A_6 117.2(9) . . ?
C13A_6 C12A_6 C11A_6 122.8(10) . . ?
C14A_6 C13A_6 C12A_6 120.1(10) . . ?
C14A_6 C13A_6 O3A_6 123.8(9) . . ?
C12A_6 C13A_6 O3A_6 116.1(10) . . ?
C13A_6 C14A_6 C5A_6 115.8(9) . . ?
C13A_6 C14A_6 S2A_6 131.6(8) . . ?
C5A_6 C14A_6 S2A_6 111.6(7) . . ?
C16A_6 C15A_6 C6A_6 117.5(11) . . ?
C16A_6 C15A_6 S2A_6 133.9(10) . . ?
C6A_6 C15A_6 S2A_6 108.3(8) . . ?
C15A_6 C16A_6 O4A_6 118.0(12) . . ?
C15A_6 C16A_6 C17A_6 122.3(12) . . ?
O4A_6 C16A_6 C17A_6 119.2(11) . . ?
O5A_6 C17A_6 C16A_6 111.9(11) . . ?
O5A_6 C17A_6 C18A_6 129.2(12) . . ?
C16A_6 C17A_6 C18A_6 118.9(11) . . ?
C1A_6 C18A_6 C17A_6 117.2(11) . . ?
C1A_6 C18A_6 S1A_6 107.0(8) . . ?
C17A_6 C18A_6 S1A_6 135.7(9) . . ?
O2A_6 C19A_6 C20A_6 114.0(8) . . ?
O2A_6 C19A_6 H19A_6 108.8 . . ?
C20A_6 C19A_6 H19A_6 108.8 . . ?
O2A_6 C19A_6 H19B_6 108.8 . . ?
C20A_6 C19A_6 H19B_6 108.8 . . ?
H19A_6 C19A_6 H19B_6 107.6 . . ?
C19A_6 C20A_6 C21A_6 115.6(8) . . ?
C19A_6 C20A_6 H20A_6 108.4 . . ?
C21A_6 C20A_6 H20A_6 108.4 . . ?
C19A_6 C20A_6 H20B_6 108.4 . . ?
C21A_6 C20A_6 H20B_6 108.4 . . ?
H20A_6 C20A_6 H20B_6 107.4 . . ?
C20A_6 C21A_6 C22A_6 113.2(8) . . ?
C20A_6 C21A_6 H21A_6 108.9 . . ?
C22A_6 C21A_6 H21A_6 108.9 . . ?
C20A_6 C21A_6 H21B_6 108.9 . . ?
C22A_6 C21A_6 H21B_6 108.9 . . ?
H21A_6 C21A_6 H21B_6 107.8 . . ?
C21A_6 C22A_6 H22A_6 109.5 . . ?
C21A_6 C22A_6 H22B_6 109.5 . . ?
H22A_6 C22A_6 H22B_6 109.5 . . ?
C21A_6 C22A_6 H22C_6 109.5 . . ?
H22A_6 C22A_6 H22C_6 109.5 . . ?
H22B_6 C22A_6 H22C_6 109.5 . . ?
O3A_6 C23A_6 C24A_6 111.9(8) . . ?
O3A_6 C23A_6 H23A_6 109.2 . . ?
C24A_6 C23A_6 H23A_6 109.2 . . ?
O3A_6 C23A_6 H23B_6 109.2 . . ?
C24A_6 C23A_6 H23B_6 109.2 . . ?
H23A_6 C23A_6 H23B_6 107.9 . . ?
C23A_6 C24A_6 C25A_6 115.1(10) . . ?
C23A_6 C24A_6 H24A_6 108.5 . . ?
C25A_6 C24A_6 H24A_6 108.5 . . ?
C23A_6 C24A_6 H24B_6 108.5 . . ?
C25A_6 C24A_6 H24B_6 108.5 . . ?
H24A_6 C24A_6 H24B_6 107.5 . . ?
C24A_6 C25A_6 C26A_6 113.4(12) . . ?
C24A_6 C25A_6 H25A_6 108.9 . . ?
C26A_6 C25A_6 H25A_6 108.9 . . ?
C24A_6 C25A_6 H25B_6 108.9 . . ?
C26A_6 C25A_6 H25B_6 108.9 . . ?
H25A_6 C25A_6 H25B_6 107.7 . . ?
C25A_6 C26A_6 H26A_6 109.5 . . ?
C25A_6 C26A_6 H26B_6 109.5 . . ?
H26A_6 C26A_6 H26B_6 109.5 . . ?
C25A_6 C26A_6 H26C_6 109.5 . . ?
H26A_6 C26A_6 H26C_6 109.5 . . ?
H26B_6 C26A_6 H26C_6 109.5 . . ?
O4A_6 C27A_6 C28A_6 111.9(9) . . ?
O4A_6 C27A_6 H27A_6 109.2 . . ?
C28A_6 C27A_6 H27A_6 109.2 . . ?
O4A_6 C27A_6 H27B_6 109.2 . . ?
C28A_6 C27A_6 H27B_6 109.2 . . ?
H27A_6 C27A_6 H27B_6 107.9 . . ?
C27A_6 C28A_6 C29A_6 114.3(12) . . ?
C27A_6 C28A_6 H28A_6 108.7 . . ?
C29A_6 C28A_6 H28A_6 108.7 . . ?
C27A_6 C28A_6 H28B_6 108.7 . . ?
C29A_6 C28A_6 H28B_6 108.7 . . ?
H28A_6 C28A_6 H28B_6 107.6 . . ?
C28A_6 C29A_6 C30A_6 112.5(12) . . ?
C28A_6 C29A_6 H29A_6 109.1 . . ?
C30A_6 C29A_6 H29A_6 109.1 . . ?
C28A_6 C29A_6 H29B_6 109.1 . . ?
C30A_6 C29A_6 H29B_6 109.1 . . ?
H29A_6 C29A_6 H29B_6 107.8 . . ?
C29A_6 C30A_6 H30A_6 109.5 . . ?
C29A_6 C30A_6 H30B_6 109.5 . . ?
H30A_6 C30A_6 H30B_6 109.5 . . ?
C29A_6 C30A_6 H30C_6 109.5 . . ?
H30A_6 C30A_6 H30C_6 109.5 . . ?
H30B_6 C30A_6 H30C_6 109.5 . . ?
O5A_6 C31A_6 C32A_6 114.2(8) . . ?
O5A_6 C31A_6 H31A_6 108.7 . . ?
C32A_6 C31A_6 H31A_6 108.7 . . ?
O5A_6 C31A_6 H31B_6 108.7 . . ?
C32A_6 C31A_6 H31B_6 108.7 . . ?
H31A_6 C31A_6 H31B_6 107.6 . . ?
C31A_6 C32A_6 C33A_6 112.1(10) . . ?
C31A_6 C32A_6 H32A_6 109.2 . . ?
C33A_6 C32A_6 H32A_6 109.2 . . ?
C31A_6 C32A_6 H32B_6 109.2 . . ?
C33A_6 C32A_6 H32B_6 109.2 . . ?
H32A_6 C32A_6 H32B_6 107.9 . . ?
C32A_6 C33A_6 C34A_6 113.4(12) . . ?
C32A_6 C33A_6 H33A_6 108.9 . . ?
C34A_6 C33A_6 H33A_6 108.9 . . ?
C32A_6 C33A_6 H33B_6 108.9 . . ?
C34A_6 C33A_6 H33B_6 108.9 . . ?
H33A_6 C33A_6 H33B_6 107.7 . . ?
C33A_6 C34A_6 H34A_6 109.5 . . ?
C33A_6 C34A_6 H34B_6 109.5 . . ?
H34A_6 C34A_6 H34B_6 109.5 . . ?
C33A_6 C34A_6 H34C_6 109.5 . . ?
H34A_6 C34A_6 H34C_6 109.5 . . ?
H34B_6 C34A_6 H34C_6 109.5 . . ?
O6A_6 C35A_6 C36A_6 114.2(8) . . ?
O6A_6 C35A_6 H35A_6 108.7 . . ?
C36A_6 C35A_6 H35A_6 108.7 . . ?
O6A_6 C35A_6 H35B_6 108.7 . . ?
C36A_6 C35A_6 H35B_6 108.7 . . ?
H35A_6 C35A_6 H35B_6 107.6 . . ?
C35A_6 C36A_6 C37A_6 126.3(12) . . ?
C35A_6 C36A_6 H36A_6 105.7 . . ?
C37A_6 C36A_6 H36A_6 105.7 . . ?
C35A_6 C36A_6 H36B_6 105.7 . . ?
C37A_6 C36A_6 H36B_6 105.7 . . ?
H36A_6 C36A_6 H36B_6 106.2 . . ?
C36A_6 C37A_6 C38A_6 117.5(14) . . ?
C36A_6 C37A_6 H37A_6 107.9 . . ?
C38A_6 C37A_6 H37A_6 107.9 . . ?
C36A_6 C37A_6 H37B_6 107.9 . . ?
C38A_6 C37A_6 H37B_6 107.9 . . ?
H37A_6 C37A_6 H37B_6 107.2 . . ?
C37A_6 C38A_6 H38A_6 109.5 . . ?
C37A_6 C38A_6 H38B_6 109.5 . . ?
H38A_6 C38A_6 H38B_6 109.5 . . ?
C37A_6 C38A_6 H38C_6 109.5 . . ?
H38A_6 C38A_6 H38C_6 109.5 . . ?
H38B_6 C38A_6 H38C_6 109.5 . . ?
O7A_6 C39A_6 C40A_6 111.5(8) . . ?
O7A_6 C39A_6 H39A_6 109.3 . . ?
C40A_6 C39A_6 H39A_6 109.3 . . ?
O7A_6 C39A_6 H39B_6 109.3 . . ?
C40A_6 C39A_6 H39B_6 109.3 . . ?
H39A_6 C39A_6 H39B_6 108.0 . . ?
C39A_6 C40A_6 C41A_6 114.9(10) . . ?
C39A_6 C40A_6 H40A_6 108.5 . . ?
C41A_6 C40A_6 H40A_6 108.5 . . ?
C39A_6 C40A_6 H40B_6 108.5 . . ?
C41A_6 C40A_6 H40B_6 108.5 . . ?
H40A_6 C40A_6 H40B_6 107.5 . . ?
C40A_6 C41A_6 C42A_6 113.8(11) . . ?
C40A_6 C41A_6 H41A_6 108.8 . . ?
C42A_6 C41A_6 H41A_6 108.8 . . ?
C40A_6 C41A_6 H41B_6 108.8 . . ?
C42A_6 C41A_6 H41B_6 108.8 . . ?
H41A_6 C41A_6 H41B_6 107.7 . . ?
C41A_6 C42A_6 H42A_6 109.5 . . ?
C41A_6 C42A_6 H42B_6 109.5 . . ?
H42A_6 C42A_6 H42B_6 109.5 . . ?
C41A_6 C42A_6 H42C_6 109.5 . . ?
H42A_6 C42A_6 H42C_6 109.5 . . ?
H42B_6 C42A_6 H42C_6 109.5 . . ?
C6B_6 C1B_6 C18B_6 122.7(9) . . ?
C6B_6 C1B_6 C2B_6 121.2(8) . . ?
C18B_6 C1B_6 C2B_6 115.9(8) . . ?
C1B_6 C2B_6 C7B_6 114.0(8) . . ?
C1B_6 C2B_6 C3B_6 120.4(8) . . ?
C7B_6 C2B_6 C3B_6 125.6(8) . . ?
C10B_6 C3B_6 C2B_6 114.7(7) . . ?
C10B_6 C3B_6 C4B_6 125.7(8) . . ?
C2B_6 C3B_6 C4B_6 119.2(8) . . ?
C11B_6 C4B_6 C5B_6 115.9(8) . . ?
C11B_6 C4B_6 C3B_6 126.9(8) . . ?
C5B_6 C4B_6 C3B_6 117.1(8) . . ?
C14B_6 C5B_6 C4B_6 125.3(8) . . ?
C14B_6 C5B_6 C6B_6 112.4(8) . . ?
C4B_6 C5B_6 C6B_6 122.1(8) . . ?
C1B_6 C6B_6 C15B_6 123.5(9) . . ?
C1B_6 C6B_6 C5B_6 119.3(8) . . ?
C15B_6 C6B_6 C5B_6 116.8(8) . . ?
C8B_6 C7B_6 C2B_6 118.0(8) . . ?
C8B_6 C7B_6 S1B_6 134.3(8) . . ?
C2B_6 C7B_6 S1B_6 107.7(7) . . ?
O6B_6 C8B_6 C7B_6 128.9(9) . . ?
O6B_6 C8B_6 C9B_6 113.1(8) . . ?
C7B_6 C8B_6 C9B_6 117.9(9) . . ?
O7B_6 C9B_6 C10B_6 116.6(9) . . ?
O7B_6 C9B_6 C8B_6 120.5(10) . . ?
C10B_6 C9B_6 C8B_6 122.2(9) . . ?
C9B_6 C10B_6 C3B_6 121.4(8) . . ?
C9B_6 C10B_6 Te1B_6 118.6(6) . . ?
C3B_6 C10B_6 Te1B_6 119.3(6) . . ?
O1B_6 C11B_6 C4B_6 121.8(8) . . ?
O1B_6 C11B_6 C12B_6 118.0(8) . . ?
C4B_6 C11B_6 C12B_6 120.0(8) . . ?
O2B_6 C12B_6 C11B_6 119.2(8) . . ?
O2B_6 C12B_6 C13B_6 118.1(8) . . ?
C11B_6 C12B_6 C13B_6 122.7(9) . . ?
O3B_6 C13B_6 C14B_6 125.0(9) . . ?
O3B_6 C13B_6 C12B_6 117.8(9) . . ?
C14B_6 C13B_6 C12B_6 117.1(9) . . ?
C5B_6 C14B_6 C13B_6 118.9(8) . . ?
C5B_6 C14B_6 S2B_6 110.3(7) . . ?
C13B_6 C14B_6 S2B_6 130.6(7) . . ?
C6B_6 C15B_6 C16B_6 116.6(10) . . ?
C6B_6 C15B_6 S2B_6 108.8(7) . . ?
C16B_6 C15B_6 S2B_6 134.5(9) . . ?
C15B_6 C16B_6 O4B_6 119.8(12) . . ?
C15B_6 C16B_6 C17B_6 119.7(11) . . ?
O4B_6 C16B_6 C17B_6 120.5(11) . . ?
C16B_6 C17B_6 C18B_6 123.6(11) . . ?
C16B_6 C17B_6 O5B_6 120.5(11) . . ?
C18B_6 C17B_6 O5B_6 113.6(12) . . ?
C1B_6 C18B_6 C17B_6 113.9(10) . . ?
C1B_6 C18B_6 S1B_6 109.4(7) . . ?
C17B_6 C18B_6 S1B_6 136.3(9) . . ?
O2B_6 C19B_6 C20B_6 109.3(8) . . ?
O2B_6 C19B_6 H19C_6 109.8 . . ?
C20B_6 C19B_6 H19C_6 109.8 . . ?
O2B_6 C19B_6 H19D_6 109.8 . . ?
C20B_6 C19B_6 H19D_6 109.8 . . ?
H19C_6 C19B_6 H19D_6 108.3 . . ?
C19B_6 C20B_6 C21B_6 115.1(10) . . ?
C19B_6 C20B_6 H20C_6 108.5 . . ?
C21B_6 C20B_6 H20C_6 108.5 . . ?
C19B_6 C20B_6 H20D_6 108.5 . . ?
C21B_6 C20B_6 H20D_6 108.5 . . ?
H20C_6 C20B_6 H20D_6 107.5 . . ?
C20B_6 C21B_6 C22B_6 113.0(11) . . ?
C20B_6 C21B_6 H21C_6 109.0 . . ?
C22B_6 C21B_6 H21C_6 109.0 . . ?
C20B_6 C21B_6 H21D_6 109.0 . . ?
C22B_6 C21B_6 H21D_6 109.0 . . ?
H21C_6 C21B_6 H21D_6 107.8 . . ?
C21B_6 C22B_6 H22D_6 109.5 . . ?
C21B_6 C22B_6 H22E_6 109.5 . . ?
H22D_6 C22B_6 H22E_6 109.5 . . ?
C21B_6 C22B_6 H22F_6 109.5 . . ?
H22D_6 C22B_6 H22F_6 109.5 . . ?
H22E_6 C22B_6 H22F_6 109.5 . . ?
O3B_6 C23B_6 C24B_6 111.1(8) . . ?
O3B_6 C23B_6 H23C_6 109.4 . . ?
C24B_6 C23B_6 H23C_6 109.4 . . ?
O3B_6 C23B_6 H23D_6 109.4 . . ?
C24B_6 C23B_6 H23D_6 109.4 . . ?
H23C_6 C23B_6 H23D_6 108.0 . . ?
C23B_6 C24B_6 C25B_6 111.2(11) . . ?
C23B_6 C24B_6 H24C_6 109.4 . . ?
C25B_6 C24B_6 H24C_6 109.4 . . ?
C23B_6 C24B_6 H24D_6 109.4 . . ?
C25B_6 C24B_6 H24D_6 109.4 . . ?
H24C_6 C24B_6 H24D_6 108.0 . . ?
C24B_6 C25B_6 C26B_6 114.0(12) . . ?
C24B_6 C25B_6 H25C_6 108.7 . . ?
C26B_6 C25B_6 H25C_6 108.7 . . ?
C24B_6 C25B_6 H25D_6 108.7 . . ?
C26B_6 C25B_6 H25D_6 108.7 . . ?
H25C_6 C25B_6 H25D_6 107.6 . . ?
C25B_6 C26B_6 H26D_6 109.5 . . ?
C25B_6 C26B_6 H26E_6 109.5 . . ?
H26D_6 C26B_6 H26E_6 109.5 . . ?
C25B_6 C26B_6 H26F_6 109.5 . . ?
H26D_6 C26B_6 H26F_6 109.5 . . ?
H26E_6 C26B_6 H26F_6 109.5 . . ?
O4B_6 C27B_6 C28B_6 112.7(10) . . ?
O4B_6 C27B_6 H27C_6 109.0 . . ?
C28B_6 C27B_6 H27C_6 109.0 . . ?
O4B_6 C27B_6 H27D_6 109.0 . . ?
C28B_6 C27B_6 H27D_6 109.0 . . ?
H27C_6 C27B_6 H27D_6 107.8 . . ?
C27B_6 C28B_6 C29B_6 113.7(13) . . ?
C27B_6 C28B_6 H28C_6 108.8 . . ?
C29B_6 C28B_6 H28C_6 108.8 . . ?
C27B_6 C28B_6 H28D_6 108.8 . . ?
C29B_6 C28B_6 H28D_6 108.8 . . ?
H28C_6 C28B_6 H28D_6 107.7 . . ?
C28B_6 C29B_6 C30B_6 112.4(14) . . ?
C28B_6 C29B_6 H29C_6 109.1 . . ?
C30B_6 C29B_6 H29C_6 109.1 . . ?
C28B_6 C29B_6 H29D_6 109.1 . . ?
C30B_6 C29B_6 H29D_6 109.1 . . ?
H29C_6 C29B_6 H29D_6 107.9 . . ?
C29B_6 C30B_6 H30D_6 109.5 . . ?
C29B_6 C30B_6 H30E_6 109.5 . . ?
H30D_6 C30B_6 H30E_6 109.5 . . ?
C29B_6 C30B_6 H30F_6 109.5 . . ?
H30D_6 C30B_6 H30F_6 109.5 . . ?
H30E_6 C30B_6 H30F_6 109.5 . . ?
O5B_6 C31B_6 C32B_6 110.7(9) . . ?
O5B_6 C31B_6 H31C_6 109.5 . . ?
C32B_6 C31B_6 H31C_6 109.5 . . ?
O5B_6 C31B_6 H31D_6 109.5 . . ?
C32B_6 C31B_6 H31D_6 109.5 . . ?
H31C_6 C31B_6 H31D_6 108.1 . . ?
C31B_6 C32B_6 C33B_6 109.6(14) . . ?
C31B_6 C32B_6 H32C_6 109.7 . . ?
C33B_6 C32B_6 H32C_6 109.7 . . ?
C31B_6 C32B_6 H32D_6 109.7 . . ?
C33B_6 C32B_6 H32D_6 109.7 . . ?
H32C_6 C32B_6 H32D_6 108.2 . . ?
C32B_6 C33B_6 C34B_6 111.7(14) . . ?
C32B_6 C33B_6 H33C_6 109.3 . . ?
C34B_6 C33B_6 H33C_6 109.3 . . ?
C32B_6 C33B_6 H33D_6 109.3 . . ?
C34B_6 C33B_6 H33D_6 109.3 . . ?
H33C_6 C33B_6 H33D_6 107.9 . . ?
C33B_6 C34B_6 H34D_6 109.5 . . ?
C33B_6 C34B_6 H34E_6 109.5 . . ?
H34D_6 C34B_6 H34E_6 109.5 . . ?
C33B_6 C34B_6 H34F_6 109.5 . . ?
H34D_6 C34B_6 H34F_6 109.5 . . ?
H34E_6 C34B_6 H34F_6 109.5 . . ?
O6B_6 C35B_6 C36B_6 111.2(7) . . ?
O6B_6 C35B_6 H35C_6 109.4 . . ?
C36B_6 C35B_6 H35C_6 109.4 . . ?
O6B_6 C35B_6 H35D_6 109.4 . . ?
C36B_6 C35B_6 H35D_6 109.4 . . ?
H35C_6 C35B_6 H35D_6 108.0 . . ?
C35B_6 C36B_6 C37B_6 115.9(9) . . ?
C35B_6 C36B_6 H36C_6 108.3 . . ?
C37B_6 C36B_6 H36C_6 108.3 . . ?
C35B_6 C36B_6 H36D_6 108.3 . . ?
C37B_6 C36B_6 H36D_6 108.3 . . ?
H36C_6 C36B_6 H36D_6 107.4 . . ?
C36B_6 C37B_6 C38B_6 113.9(10) . . ?
C36B_6 C37B_6 H37C_6 108.8 . . ?
C38B_6 C37B_6 H37C_6 108.8 . . ?
C36B_6 C37B_6 H37D_6 108.8 . . ?
C38B_6 C37B_6 H37D_6 108.8 . . ?
H37C_6 C37B_6 H37D_6 107.7 . . ?
C37B_6 C38B_6 H38D_6 109.5 . . ?
C37B_6 C38B_6 H38E_6 109.5 . . ?
H38D_6 C38B_6 H38E_6 109.5 . . ?
C37B_6 C38B_6 H38F_6 109.5 . . ?
H38D_6 C38B_6 H38F_6 109.5 . . ?
H38E_6 C38B_6 H38F_6 109.5 . . ?
O7B_6 C39B_6 C40B_6 111.2(8) . . ?
O7B_6 C39B_6 H39C_6 109.4 . . ?
C40B_6 C39B_6 H39C_6 109.4 . . ?
O7B_6 C39B_6 H39D_6 109.4 . . ?
C40B_6 C39B_6 H39D_6 109.4 . . ?
H39C_6 C39B_6 H39D_6 108.0 . . ?
C39B_6 C40B_6 C41B_6 115.4(11) . . ?
C39B_6 C40B_6 H40C_6 108.4 . . ?
C41B_6 C40B_6 H40C_6 108.4 . . ?
C39B_6 C40B_6 H40D_6 108.4 . . ?
C41B_6 C40B_6 H40D_6 108.4 . . ?
H40C_6 C40B_6 H40D_6 107.5 . . ?
C40B_6 C41B_6 C42B_6 114.2(11) . . ?
C40B_6 C41B_6 H41C_6 108.7 . . ?
C42B_6 C41B_6 H41C_6 108.7 . . ?
C40B_6 C41B_6 H41D_6 108.7 . . ?
C42B_6 C41B_6 H41D_6 108.7 . . ?
H41C_6 C41B_6 H41D_6 107.6 . . ?
C41B_6 C42B_6 H42D_6 109.5 . . ?
C41B_6 C42B_6 H42E_6 109.5 . . ?
H42D_6 C42B_6 H42E_6 109.5 . . ?
C41B_6 C42B_6 H42F_6 109.5 . . ?
H42D_6 C42B_6 H42F_6 109.5 . . ?
H42E_6 C42B_6 H42F_6 109.5 . . ?
C11A_6 O1A_6 Te1A_6 125.3(6) . . ?
C12A_6 O2A_6 C19A_6 115.0(10) . . ?
C13A_6 O3A_6 C23A_6 122.5(10) . . ?
C16A_6 O4A_6 C27A_6 114.0(11) . . ?
C17A_6 O5A_6 C31A_6 121.4(11) . . ?
C8A_6 O6A_6 C35A_6 118.1(10) . . ?
C9A_6 O7A_6 C39A_6 117.2(9) . . ?
C11B_6 O1B_6 Te1B_6 122.5(7) . . ?
C12B_6 O2B_6 C19B_6 116.5(10) . . ?
C13B_6 O3B_6 C23B_6 114.2(10) . . ?
C16B_6 O4B_6 C27B_6 117.2(13) . . ?
C31B_6 O5B_6 C17B_6 118.9(13) . . ?
C8B_6 O6B_6 C35B_6 123.1(8) . . ?
C9B_6 O7B_6 C39B_6 119.6(12) . . ?
C7A_6 S1A_6 C18A_6 92.7(5) . . ?
C15A_6 S2A_6 C14A_6 91.5(5) . . ?
C18B_6 S1B_6 C7B_6 92.9(5) . . ?
C15B_6 S2B_6 C14B_6 91.5(5) . . ?
O1AB_6 Te1A_6 O2AB_6 76.6(2) . . ?
O1AB_6 Te1A_6 O1A_6 82.4(3) . . ?
O2AB_6 Te1A_6 O1A_6 154.9(3) . . ?
O1AB_6 Te1A_6 C10A_6 106.4(3) . . ?
O2AB_6 Te1A_6 C10A_6 86.2(4) . . ?
O1A_6 Te1A_6 C10A_6 86.7(3) . . ?
O1AB_6 Te1A_6 Te1B_6 40.52(15) . . ?
O2AB_6 Te1A_6 Te1B_6 36.10(16) . . ?
O1A_6 Te1A_6 Te1B_6 121.4(2) . . ?
C10A_6 Te1A_6 Te1B_6 96.4(3) . . ?
O2AB_6 Te1B_6 O1B_6 82.8(3) . . ?
O2AB_6 Te1B_6 O1AB_6 76.4(2) . . ?
O1B_6 Te1B_6 O1AB_6 157.1(3) . . ?
O2AB_6 Te1B_6 C10B_6 101.5(4) . . ?
O1B_6 Te1B_6 C10B_6 87.8(3) . . ?
O1AB_6 Te1B_6 C10B_6 87.1(3) . . ?
O2AB_6 Te1B_6 Te1A_6 39.81(17) . . ?
O1B_6 Te1B_6 Te1A_6 121.8(3) . . ?
O1AB_6 Te1B_6 Te1A_6 36.61(15) . . ?
C10B_6 Te1B_6 Te1A_6 94.2(3) . . ?
Te1A_6 O1AB_6 Te1B_6 102.9(2) . . ?
Te1B_6 O2AB_6 Te1A_6 104.1(3) . . ?
C6A_7 C1A_7 C18A_7 123.4(8) . . ?
C6A_7 C1A_7 C2A_7 119.5(8) . . ?
C18A_7 C1A_7 C2A_7 117.0(8) . . ?
C7A_7 C2A_7 C3A_7 126.3(8) . . ?
C7A_7 C2A_7 C1A_7 111.7(7) . . ?
C3A_7 C2A_7 C1A_7 121.7(8) . . ?
C10A_7 C3A_7 C2A_7 113.7(7) . . ?
C10A_7 C3A_7 C4A_7 127.9(7) . . ?
C2A_7 C3A_7 C4A_7 118.3(7) . . ?
C5A_7 C4A_7 C11A_7 116.9(7) . . ?
C5A_7 C4A_7 C3A_7 118.1(7) . . ?
C11A_7 C4A_7 C3A_7 124.4(8) . . ?
C14A_7 C5A_7 C4A_7 125.1(8) . . ?
C14A_7 C5A_7 C6A_7 113.2(8) . . ?
C4A_7 C5A_7 C6A_7 121.5(8) . . ?
C1A_7 C6A_7 C15A_7 121.9(8) . . ?
C1A_7 C6A_7 C5A_7 120.7(8) . . ?
C15A_7 C6A_7 C5A_7 116.8(8) . . ?
C8A_7 C7A_7 C2A_7 117.7(8) . . ?
C8A_7 C7A_7 S1A_7 132.1(7) . . ?
C2A_7 C7A_7 S1A_7 110.0(7) . . ?
C7A_7 C8A_7 O6A_7 122.1(9) . . ?
C7A_7 C8A_7 C9A_7 118.7(9) . . ?
O6A_7 C8A_7 C9A_7 118.7(9) . . ?
O7A_7 C9A_7 C10A_7 116.0(8) . . ?
O7A_7 C9A_7 C8A_7 123.2(8) . . ?
C10A_7 C9A_7 C8A_7 120.7(9) . . ?
C3A_7 C10A_7 C9A_7 122.3(8) . . ?
C3A_7 C10A_7 Te1A_7 119.3(6) . . ?
C9A_7 C10A_7 Te1A_7 118.3(6) . . ?
O1A_7 C11A_7 C4A_7 121.9(8) . . ?
O1A_7 C11A_7 C12A_7 118.5(7) . . ?
C4A_7 C11A_7 C12A_7 119.4(8) . . ?
O2A_7 C12A_7 C11A_7 117.3(9) . . ?
O2A_7 C12A_7 C13A_7 121.7(9) . . ?
C11A_7 C12A_7 C13A_7 120.9(9) . . ?
O3A_7 C13A_7 C14A_7 126.5(9) . . ?
O3A_7 C13A_7 C12A_7 113.0(8) . . ?
C14A_7 C13A_7 C12A_7 120.5(9) . . ?
C13A_7 C14A_7 C5A_7 117.0(8) . . ?
C13A_7 C14A_7 S2A_7 133.6(8) . . ?
C5A_7 C14A_7 S2A_7 109.0(6) . . ?
C6A_7 C15A_7 C16A_7 117.0(10) . . ?
C6A_7 C15A_7 S2A_7 108.4(7) . . ?
C16A_7 C15A_7 S2A_7 134.4(9) . . ?
O4A_7 C16A_7 C15A_7 125.6(13) . . ?
O4A_7 C16A_7 C17A_7 113.1(11) . . ?
C15A_7 C16A_7 C17A_7 120.8(10) . . ?
O5A_7 C17A_7 C18A_7 117.9(12) . . ?
O5A_7 C17A_7 C16A_7 120.9(10) . . ?
C18A_7 C17A_7 C16A_7 121.1(10) . . ?
C1A_7 C18A_7 C17A_7 115.8(9) . . ?
C1A_7 C18A_7 S1A_7 108.5(7) . . ?
C17A_7 C18A_7 S1A_7 135.6(8) . . ?
O2A_7 C19A_7 C20A_7 114.6(7) . . ?
O2A_7 C19A_7 H19A_7 108.6 . . ?
C20A_7 C19A_7 H19A_7 108.6 . . ?
O2A_7 C19A_7 H19B_7 108.6 . . ?
C20A_7 C19A_7 H19B_7 108.6 . . ?
H19A_7 C19A_7 H19B_7 107.6 . . ?
C19A_7 C20A_7 C21A_7 112.6(7) . . ?
C19A_7 C20A_7 H20A_7 109.1 . . ?
C21A_7 C20A_7 H20A_7 109.1 . . ?
C19A_7 C20A_7 H20B_7 109.1 . . ?
C21A_7 C20A_7 H20B_7 109.1 . . ?
H20A_7 C20A_7 H20B_7 107.8 . . ?
C20A_7 C21A_7 C22A_7 113.8(8) . . ?
C20A_7 C21A_7 H21A_7 108.8 . . ?
C22A_7 C21A_7 H21A_7 108.8 . . ?
C20A_7 C21A_7 H21B_7 108.8 . . ?
C22A_7 C21A_7 H21B_7 108.8 . . ?
H21A_7 C21A_7 H21B_7 107.7 . . ?
C21A_7 C22A_7 H22A_7 109.5 . . ?
C21A_7 C22A_7 H22B_7 109.5 . . ?
H22A_7 C22A_7 H22B_7 109.5 . . ?
C21A_7 C22A_7 H22C_7 109.5 . . ?
H22A_7 C22A_7 H22C_7 109.5 . . ?
H22B_7 C22A_7 H22C_7 109.5 . . ?
O3A_7 C23A_7 C24A_7 112.8(8) . . ?
O3A_7 C23A_7 H23A_7 109.0 . . ?
C24A_7 C23A_7 H23A_7 109.0 . . ?
O3A_7 C23A_7 H23B_7 109.0 . . ?
C24A_7 C23A_7 H23B_7 109.0 . . ?
H23A_7 C23A_7 H23B_7 107.8 . . ?
C23A_7 C24A_7 C25A_7 105.2(12) . . ?
C23A_7 C24A_7 H24A_7 110.7 . . ?
C25A_7 C24A_7 H24A_7 110.7 . . ?
C23A_7 C24A_7 H24B_7 110.7 . . ?
C25A_7 C24A_7 H24B_7 110.7 . . ?
H24A_7 C24A_7 H24B_7 108.8 . . ?
C24A_7 C25A_7 C26A_7 103.8(12) . . ?
C24A_7 C25A_7 H25A_7 111.0 . . ?
C26A_7 C25A_7 H25A_7 111.0 . . ?
C24A_7 C25A_7 H25B_7 111.0 . . ?
C26A_7 C25A_7 H25B_7 111.0 . . ?
H25A_7 C25A_7 H25B_7 109.0 . . ?
C25A_7 C26A_7 H26A_7 109.5 . . ?
C25A_7 C26A_7 H26B_7 109.5 . . ?
H26A_7 C26A_7 H26B_7 109.5 . . ?
C25A_7 C26A_7 H26C_7 109.5 . . ?
H26A_7 C26A_7 H26C_7 109.5 . . ?
H26B_7 C26A_7 H26C_7 109.5 . . ?
O4A_7 C27A_7 C28A_7 108.9(9) . . ?
O4A_7 C27A_7 H27A_7 109.9 . . ?
C28A_7 C27A_7 H27A_7 109.9 . . ?
O4A_7 C27A_7 H27B_7 109.9 . . ?
C28A_7 C27A_7 H27B_7 109.9 . . ?
H27A_7 C27A_7 H27B_7 108.3 . . ?
C27A_7 C28A_7 C29A_7 111.0(12) . . ?
C27A_7 C28A_7 H28A_7 109.4 . . ?
C29A_7 C28A_7 H28A_7 109.4 . . ?
C27A_7 C28A_7 H28B_7 109.4 . . ?
C29A_7 C28A_7 H28B_7 109.4 . . ?
H28A_7 C28A_7 H28B_7 108.0 . . ?
C28A_7 C29A_7 C30A_7 110.1(14) . . ?
C28A_7 C29A_7 H29A_7 109.6 . . ?
C30A_7 C29A_7 H29A_7 109.6 . . ?
C28A_7 C29A_7 H29B_7 109.6 . . ?
C30A_7 C29A_7 H29B_7 109.6 . . ?
H29A_7 C29A_7 H29B_7 108.1 . . ?
C29A_7 C30A_7 H30A_7 109.5 . . ?
C29A_7 C30A_7 H30B_7 109.5 . . ?
H30A_7 C30A_7 H30B_7 109.5 . . ?
C29A_7 C30A_7 H30C_7 109.5 . . ?
H30A_7 C30A_7 H30C_7 109.5 . . ?
H30B_7 C30A_7 H30C_7 109.5 . . ?
O5A_7 C31A_7 C32A_7 110.2(9) . . ?
O5A_7 C31A_7 H31A_7 109.6 . . ?
C32A_7 C31A_7 H31A_7 109.6 . . ?
O5A_7 C31A_7 H31B_7 109.6 . . ?
C32A_7 C31A_7 H31B_7 109.6 . . ?
H31A_7 C31A_7 H31B_7 108.1 . . ?
C31A_7 C32A_7 C33A_7 115.7(11) . . ?
C31A_7 C32A_7 H32A_7 108.4 . . ?
C33A_7 C32A_7 H32A_7 108.4 . . ?
C31A_7 C32A_7 H32B_7 108.4 . . ?
C33A_7 C32A_7 H32B_7 108.4 . . ?
H32A_7 C32A_7 H32B_7 107.4 . . ?
C32A_7 C33A_7 C34A_7 111.9(12) . . ?
C32A_7 C33A_7 H33A_7 109.2 . . ?
C34A_7 C33A_7 H33A_7 109.2 . . ?
C32A_7 C33A_7 H33B_7 109.2 . . ?
C34A_7 C33A_7 H33B_7 109.2 . . ?
H33A_7 C33A_7 H33B_7 107.9 . . ?
C33A_7 C34A_7 H34A_7 109.5 . . ?
C33A_7 C34A_7 H34B_7 109.5 . . ?
H34A_7 C34A_7 H34B_7 109.5 . . ?
C33A_7 C34A_7 H34C_7 109.5 . . ?
H34A_7 C34A_7 H34C_7 109.5 . . ?
H34B_7 C34A_7 H34C_7 109.5 . . ?
O6A_7 C35A_7 C36A_7 112.0(8) . . ?
O6A_7 C35A_7 H35A_7 109.2 . . ?
C36A_7 C35A_7 H35A_7 109.2 . . ?
O6A_7 C35A_7 H35B_7 109.2 . . ?
C36A_7 C35A_7 H35B_7 109.2 . . ?
H35A_7 C35A_7 H35B_7 107.9 . . ?
C35A_7 C36A_7 C37A_7 115.7(11) . . ?
C35A_7 C36A_7 H36A_7 108.4 . . ?
C37A_7 C36A_7 H36A_7 108.4 . . ?
C35A_7 C36A_7 H36B_7 108.4 . . ?
C37A_7 C36A_7 H36B_7 108.4 . . ?
H36A_7 C36A_7 H36B_7 107.4 . . ?
C36A_7 C37A_7 C38A_7 116.8(13) . . ?
C36A_7 C37A_7 H37A_7 108.1 . . ?
C38A_7 C37A_7 H37A_7 108.1 . . ?
C36A_7 C37A_7 H37B_7 108.1 . . ?
C38A_7 C37A_7 H37B_7 108.1 . . ?
H37A_7 C37A_7 H37B_7 107.3 . . ?
C37A_7 C38A_7 H38A_7 109.5 . . ?
C37A_7 C38A_7 H38B_7 109.5 . . ?
H38A_7 C38A_7 H38B_7 109.5 . . ?
C37A_7 C38A_7 H38C_7 109.5 . . ?
H38A_7 C38A_7 H38C_7 109.5 . . ?
H38B_7 C38A_7 H38C_7 109.5 . . ?
O7A_7 C39A_7 C40A_7 110.4(7) . . ?
O7A_7 C39A_7 H39A_7 109.6 . . ?
C40A_7 C39A_7 H39A_7 109.6 . . ?
O7A_7 C39A_7 H39B_7 109.6 . . ?
C40A_7 C39A_7 H39B_7 109.6 . . ?
H39A_7 C39A_7 H39B_7 108.1 . . ?
C39A_7 C40A_7 C41A_7 114.0(9) . . ?
C39A_7 C40A_7 H40A_7 108.8 . . ?
C41A_7 C40A_7 H40A_7 108.8 . . ?
C39A_7 C40A_7 H40B_7 108.8 . . ?
C41A_7 C40A_7 H40B_7 108.8 . . ?
H40A_7 C40A_7 H40B_7 107.6 . . ?
C40A_7 C41A_7 C42A_7 112.5(10) . . ?
C40A_7 C41A_7 H41A_7 109.1 . . ?
C42A_7 C41A_7 H41A_7 109.1 . . ?
C40A_7 C41A_7 H41B_7 109.1 . . ?
C42A_7 C41A_7 H41B_7 109.1 . . ?
H41A_7 C41A_7 H41B_7 107.8 . . ?
C41A_7 C42A_7 H42A_7 109.5 . . ?
C41A_7 C42A_7 H42B_7 109.5 . . ?
H42A_7 C42A_7 H42B_7 109.5 . . ?
C41A_7 C42A_7 H42C_7 109.5 . . ?
H42A_7 C42A_7 H42C_7 109.5 . . ?
H42B_7 C42A_7 H42C_7 109.5 . . ?
C6B_7 C1B_7 C18B_7 122.1(8) . . ?
C6B_7 C1B_7 C2B_7 119.9(8) . . ?
C18B_7 C1B_7 C2B_7 117.9(8) . . ?
C1B_7 C2B_7 C3B_7 121.0(7) . . ?
C1B_7 C2B_7 C7B_7 112.8(7) . . ?
C3B_7 C2B_7 C7B_7 126.2(7) . . ?
C10B_7 C3B_7 C2B_7 114.6(7) . . ?
C10B_7 C3B_7 C4B_7 126.2(7) . . ?
C2B_7 C3B_7 C4B_7 119.2(7) . . ?
C11B_7 C4B_7 C5B_7 116.3(7) . . ?
C11B_7 C4B_7 C3B_7 125.6(7) . . ?
C5B_7 C4B_7 C3B_7 117.7(7) . . ?
C14B_7 C5B_7 C4B_7 126.3(8) . . ?
C14B_7 C5B_7 C6B_7 112.8(7) . . ?
C4B_7 C5B_7 C6B_7 120.5(7) . . ?
C1B_7 C6B_7 C15B_7 121.8(8) . . ?
C1B_7 C6B_7 C5B_7 121.5(8) . . ?
C15B_7 C6B_7 C5B_7 116.4(8) . . ?
C8B_7 C7B_7 C2B_7 117.5(8) . . ?
C8B_7 C7B_7 S1B_7 134.2(7) . . ?
C2B_7 C7B_7 S1B_7 108.3(6) . . ?
O6B_7 C8B_7 C7B_7 127.3(8) . . ?
O6B_7 C8B_7 C9B_7 114.5(8) . . ?
C7B_7 C8B_7 C9B_7 118.0(8) . . ?
O7B_7 C9B_7 C10B_7 116.4(8) . . ?
O7B_7 C9B_7 C8B_7 121.0(8) . . ?
C10B_7 C9B_7 C8B_7 122.3(8) . . ?
C9B_7 C10B_7 C3B_7 121.1(7) . . ?
C9B_7 C10B_7 Te1B_7 119.3(6) . . ?
C3B_7 C10B_7 Te1B_7 119.5(6) . . ?
O1B_7 C11B_7 C4B_7 123.1(7) . . ?
O1B_7 C11B_7 C12B_7 117.0(8) . . ?
C4B_7 C11B_7 C12B_7 119.8(8) . . ?
O2B_7 C12B_7 C11B_7 120.2(8) . . ?
O2B_7 C12B_7 C13B_7 118.5(8) . . ?
C11B_7 C12B_7 C13B_7 121.2(9) . . ?
O3B_7 C13B_7 C14B_7 124.3(8) . . ?
O3B_7 C13B_7 C12B_7 115.8(9) . . ?
C14B_7 C13B_7 C12B_7 119.8(8) . . ?
C5B_7 C14B_7 C13B_7 116.2(8) . . ?
C5B_7 C14B_7 S2B_7 110.4(7) . . ?
C13B_7 C14B_7 S2B_7 133.4(7) . . ?
C6B_7 C15B_7 C16B_7 117.7(9) . . ?
C6B_7 C15B_7 S2B_7 108.4(7) . . ?
C16B_7 C15B_7 S2B_7 133.8(8) . . ?
O4B_7 C16B_7 C15B_7 119.3(10) . . ?
O4B_7 C16B_7 C17B_7 119.3(10) . . ?
C15B_7 C16B_7 C17B_7 121.1(9) . . ?
O5B_7 C17B_7 C16B_7 115.6(9) . . ?
O5B_7 C17B_7 C18B_7 124.3(11) . . ?
C16B_7 C17B_7 C18B_7 120.0(9) . . ?
C1B_7 C18B_7 C17B_7 117.2(9) . . ?
C1B_7 C18B_7 S1B_7 107.1(6) . . ?
C17B_7 C18B_7 S1B_7 135.7(8) . . ?
O2B_7 C19B_7 C20B_7 109.6(8) . . ?
O2B_7 C19B_7 H19C_7 109.7 . . ?
C20B_7 C19B_7 H19C_7 109.7 . . ?
O2B_7 C19B_7 H19D_7 109.7 . . ?
C20B_7 C19B_7 H19D_7 109.7 . . ?
H19C_7 C19B_7 H19D_7 108.2 . . ?
C19B_7 C20B_7 C21B_7 113.3(9) . . ?
C19B_7 C20B_7 H20C_7 108.9 . . ?
C21B_7 C20B_7 H20C_7 108.9 . . ?
C19B_7 C20B_7 H20D_7 108.9 . . ?
C21B_7 C20B_7 H20D_7 108.9 . . ?
H20C_7 C20B_7 H20D_7 107.7 . . ?
C20B_7 C21B_7 C22B_7 114.8(10) . . ?
C20B_7 C21B_7 H21C_7 108.6 . . ?
C22B_7 C21B_7 H21C_7 108.6 . . ?
C20B_7 C21B_7 H21D_7 108.6 . . ?
C22B_7 C21B_7 H21D_7 108.6 . . ?
H21C_7 C21B_7 H21D_7 107.5 . . ?
C21B_7 C22B_7 H22D_7 109.5 . . ?
C21B_7 C22B_7 H22E_7 109.5 . . ?
H22D_7 C22B_7 H22E_7 109.5 . . ?
C21B_7 C22B_7 H22F_7 109.5 . . ?
H22D_7 C22B_7 H22F_7 109.5 . . ?
H22E_7 C22B_7 H22F_7 109.5 . . ?
O3B_7 C23B_7 C24B_7 110.4(8) . . ?
O3B_7 C23B_7 H23C_7 109.6 . . ?
C24B_7 C23B_7 H23C_7 109.6 . . ?
O3B_7 C23B_7 H23D_7 109.6 . . ?
C24B_7 C23B_7 H23D_7 109.6 . . ?
H23C_7 C23B_7 H23D_7 108.1 . . ?
C23B_7 C24B_7 C25B_7 114.6(11) . . ?
C23B_7 C24B_7 H24C_7 108.6 . . ?
C25B_7 C24B_7 H24C_7 108.6 . . ?
C23B_7 C24B_7 H24D_7 108.6 . . ?
C25B_7 C24B_7 H24D_7 108.6 . . ?
H24C_7 C24B_7 H24D_7 107.6 . . ?
C24B_7 C25B_7 C26B_7 111.6(13) . . ?
C24B_7 C25B_7 H25C_7 109.3 . . ?
C26B_7 C25B_7 H25C_7 109.3 . . ?
C24B_7 C25B_7 H25D_7 109.3 . . ?
C26B_7 C25B_7 H25D_7 109.3 . . ?
H25C_7 C25B_7 H25D_7 108.0 . . ?
C25B_7 C26B_7 H26D_7 109.5 . . ?
C25B_7 C26B_7 H26E_7 109.5 . . ?
H26D_7 C26B_7 H26E_7 109.5 . . ?
C25B_7 C26B_7 H26F_7 109.5 . . ?
H26D_7 C26B_7 H26F_7 109.5 . . ?
H26E_7 C26B_7 H26F_7 109.5 . . ?
O4B_7 C27B_7 C28B_7 111.3(10) . . ?
O4B_7 C27B_7 H27C_7 109.4 . . ?
C28B_7 C27B_7 H27C_7 109.4 . . ?
O4B_7 C27B_7 H27D_7 109.4 . . ?
C28B_7 C27B_7 H27D_7 109.4 . . ?
H27C_7 C27B_7 H27D_7 108.0 . . ?
C27B_7 C28B_7 C29B_7 108.7(13) . . ?
C27B_7 C28B_7 H28C_7 109.9 . . ?
C29B_7 C28B_7 H28C_7 109.9 . . ?
C27B_7 C28B_7 H28D_7 109.9 . . ?
C29B_7 C28B_7 H28D_7 109.9 . . ?
H28C_7 C28B_7 H28D_7 108.3 . . ?
C28B_7 C29B_7 C30B_7 106.9(13) . . ?
C28B_7 C29B_7 H29C_7 110.3 . . ?
C30B_7 C29B_7 H29C_7 110.3 . . ?
C28B_7 C29B_7 H29D_7 110.3 . . ?
C30B_7 C29B_7 H29D_7 110.3 . . ?
H29C_7 C29B_7 H29D_7 108.6 . . ?
C29B_7 C30B_7 H30D_7 109.5 . . ?
C29B_7 C30B_7 H30E_7 109.5 . . ?
H30D_7 C30B_7 H30E_7 109.5 . . ?
C29B_7 C30B_7 H30F_7 109.5 . . ?
H30D_7 C30B_7 H30F_7 109.5 . . ?
H30E_7 C30B_7 H30F_7 109.5 . . ?
O5B_7 C31B_7 C32B_7 112.9(9) . . ?
O5B_7 C31B_7 H31C_7 109.0 . . ?
C32B_7 C31B_7 H31C_7 109.0 . . ?
O5B_7 C31B_7 H31D_7 109.0 . . ?
C32B_7 C31B_7 H31D_7 109.0 . . ?
H31C_7 C31B_7 H31D_7 107.8 . . ?
C31B_7 C32B_7 C33B_7 110.4(9) . . ?
C31B_7 C32B_7 H32C_7 109.6 . . ?
C33B_7 C32B_7 H32C_7 109.6 . . ?
C31B_7 C32B_7 H32D_7 109.6 . . ?
C33B_7 C32B_7 H32D_7 109.6 . . ?
H32C_7 C32B_7 H32D_7 108.1 . . ?
C32B_7 C33B_7 C34B_7 103.6(13) . . ?
C32B_7 C33B_7 H33C_7 111.0 . . ?
C34B_7 C33B_7 H33C_7 111.0 . . ?
C32B_7 C33B_7 H33D_7 111.0 . . ?
C34B_7 C33B_7 H33D_7 111.0 . . ?
H33C_7 C33B_7 H33D_7 109.0 . . ?
C33B_7 C34B_7 H34D_7 109.5 . . ?
C33B_7 C34B_7 H34E_7 109.5 . . ?
H34D_7 C34B_7 H34E_7 109.5 . . ?
C33B_7 C34B_7 H34F_7 109.5 . . ?
H34D_7 C34B_7 H34F_7 109.5 . . ?
H34E_7 C34B_7 H34F_7 109.5 . . ?
O6B_7 C35B_7 C36B_7 118.8(8) . . ?
O6B_7 C35B_7 H35C_7 107.6 . . ?
C36B_7 C35B_7 H35C_7 107.6 . . ?
O6B_7 C35B_7 H35D_7 107.6 . . ?
C36B_7 C35B_7 H35D_7 107.6 . . ?
H35C_7 C35B_7 H35D_7 107.1 . . ?
C35B_7 C36B_7 C37B_7 110.1(10) . . ?
C35B_7 C36B_7 H36C_7 109.6 . . ?
C37B_7 C36B_7 H36C_7 109.6 . . ?
C35B_7 C36B_7 H36D_7 109.6 . . ?
C37B_7 C36B_7 H36D_7 109.6 . . ?
H36C_7 C36B_7 H36D_7 108.1 . . ?
C36B_7 C37B_7 C38B_7 117.6(13) . . ?
C36B_7 C37B_7 H37C_7 107.9 . . ?
C38B_7 C37B_7 H37C_7 107.9 . . ?
C36B_7 C37B_7 H37D_7 107.9 . . ?
C38B_7 C37B_7 H37D_7 107.9 . . ?
H37C_7 C37B_7 H37D_7 107.2 . . ?
C37B_7 C38B_7 H38D_7 109.5 . . ?
C37B_7 C38B_7 H38E_7 109.5 . . ?
H38D_7 C38B_7 H38E_7 109.5 . . ?
C37B_7 C38B_7 H38F_7 109.5 . . ?
H38D_7 C38B_7 H38F_7 109.5 . . ?
H38E_7 C38B_7 H38F_7 109.5 . . ?
O7B_7 C39B_7 C40B_7 111.6(7) . . ?
O7B_7 C39B_7 H39C_7 109.3 . . ?
C40B_7 C39B_7 H39C_7 109.3 . . ?
O7B_7 C39B_7 H39D_7 109.3 . . ?
C40B_7 C39B_7 H39D_7 109.3 . . ?
H39C_7 C39B_7 H39D_7 108.0 . . ?
C39B_7 C40B_7 C41B_7 114.7(9) . . ?
C39B_7 C40B_7 H40C_7 108.6 . . ?
C41B_7 C40B_7 H40C_7 108.6 . . ?
C39B_7 C40B_7 H40D_7 108.6 . . ?
C41B_7 C40B_7 H40D_7 108.6 . . ?
H40C_7 C40B_7 H40D_7 107.6 . . ?
C40B_7 C41B_7 C42B_7 114.3(10) . . ?
C40B_7 C41B_7 H41C_7 108.7 . . ?
C42B_7 C41B_7 H41C_7 108.7 . . ?
C40B_7 C41B_7 H41D_7 108.7 . . ?
C42B_7 C41B_7 H41D_7 108.7 . . ?
H41C_7 C41B_7 H41D_7 107.6 . . ?
C41B_7 C42B_7 H42D_7 109.5 . . ?
C41B_7 C42B_7 H42E_7 109.5 . . ?
H42D_7 C42B_7 H42E_7 109.5 . . ?
C41B_7 C42B_7 H42F_7 109.5 . . ?
H42D_7 C42B_7 H42F_7 109.5 . . ?
H42E_7 C42B_7 H42F_7 109.5 . . ?
C11A_7 O1A_7 Te1A_7 123.9(6) . . ?
C12A_7 O2A_7 C19A_7 116.5(11) . . ?
C13A_7 O3A_7 C23A_7 123.1(10) . . ?
C16A_7 O4A_7 C27A_7 114.1(11) . . ?
C17A_7 O5A_7 C31A_7 117.2(10) . . ?
C8A_7 O6A_7 C35A_7 119.3(9) . . ?
C9A_7 O7A_7 C39A_7 117.7(8) . . ?
C11B_7 O1B_7 Te1B_7 121.8(5) . . ?
C12B_7 O2B_7 C19B_7 117.0(8) . . ?
C13B_7 O3B_7 C23B_7 118.8(9) . . ?
C16B_7 O4B_7 C27B_7 114.3(11) . . ?
C17B_7 O5B_7 C31B_7 121.6(10) . . ?
C8B_7 O6B_7 C35B_7 122.0(9) . . ?
C9B_7 O7B_7 C39B_7 118.4(9) . . ?
C18A_7 S1A_7 C7A_7 92.9(4) . . ?
C15A_7 S2A_7 C14A_7 92.5(5) . . ?
C18B_7 S1B_7 C7B_7 94.0(4) . . ?
C14B_7 S2B_7 C15B_7 92.0(4) . . ?
O1AB_7 Te1A_7 O2AB_7 77.0(2) . . ?
O1AB_7 Te1A_7 O1A_7 83.0(3) . . ?
O2AB_7 Te1A_7 O1A_7 156.1(3) . . ?
O1AB_7 Te1A_7 C10A_7 104.5(3) . . ?
O2AB_7 Te1A_7 C10A_7 86.3(3) . . ?
O1A_7 Te1A_7 C10A_7 86.2(3) . . ?
O1AB_7 Te1A_7 Te1B_7 40.59(16) . . ?
O2AB_7 Te1A_7 Te1B_7 36.47(18) . . ?
O1A_7 Te1A_7 Te1B_7 122.6(2) . . ?
C10A_7 Te1A_7 Te1B_7 96.9(3) . . ?
O2AB_7 Te1B_7 O1B_7 84.0(3) . . ?
O2AB_7 Te1B_7 O1AB_7 75.9(2) . . ?
O1B_7 Te1B_7 O1AB_7 157.4(3) . . ?
O2AB_7 Te1B_7 C10B_7 101.8(3) . . ?
O1B_7 Te1B_7 C10B_7 87.8(3) . . ?
O1AB_7 Te1B_7 C10B_7 86.4(3) . . ?
O2AB_7 Te1B_7 Te1A_7 39.58(18) . . ?
O1B_7 Te1B_7 Te1A_7 123.0(2) . . ?
O1AB_7 Te1B_7 Te1A_7 36.32(15) . . ?
C10B_7 Te1B_7 Te1A_7 95.4(3) . . ?
Te1A_7 O1AB_7 Te1B_7 103.1(3) . . ?
Te1B_7 O2AB_7 Te1A_7 104.0(3) . . ?
C6A_8 C1A_8 C18A_8 122.9(7) . . ?
C6A_8 C1A_8 C2A_8 119.5(7) . . ?
C18A_8 C1A_8 C2A_8 116.8(6) . . ?
C7A_8 C2A_8 C3A_8 125.4(6) . . ?
C7A_8 C2A_8 C1A_8 112.6(6) . . ?
C3A_8 C2A_8 C1A_8 121.6(6) . . ?
C10A_8 C3A_8 C2A_8 114.8(6) . . ?
C10A_8 C3A_8 C4A_8 125.9(6) . . ?
C2A_8 C3A_8 C4A_8 119.2(6) . . ?
C11A_8 C4A_8 C5A_8 117.4(6) . . ?
C11A_8 C4A_8 C3A_8 125.2(7) . . ?
C5A_8 C4A_8 C3A_8 116.5(6) . . ?
C14A_8 C5A_8 C4A_8 124.1(7) . . ?
C14A_8 C5A_8 C6A_8 112.5(7) . . ?
C4A_8 C5A_8 C6A_8 122.9(6) . . ?
C1A_8 C6A_8 C15A_8 122.0(7) . . ?
C1A_8 C6A_8 C5A_8 120.0(6) . . ?
C15A_8 C6A_8 C5A_8 117.1(7) . . ?
C2A_8 C7A_8 C8A_8 118.9(7) . . ?
C2A_8 C7A_8 S1A_8 109.5(5) . . ?
C8A_8 C7A_8 S1A_8 131.5(6) . . ?
O6A_8 C8A_8 C7A_8 125.5(8) . . ?
O6A_8 C8A_8 C9A_8 116.1(7) . . ?
C7A_8 C8A_8 C9A_8 117.5(7) . . ?
O7A_8 C9A_8 C8A_8 122.4(7) . . ?
O7A_8 C9A_8 C10A_8 115.3(7) . . ?
C8A_8 C9A_8 C10A_8 122.0(7) . . ?
C3A_8 C10A_8 C9A_8 120.7(7) . . ?
C3A_8 C10A_8 Te1A_8 120.5(5) . . ?
C9A_8 C10A_8 Te1A_8 118.7(5) . . ?
O1A_8 C11A_8 C4A_8 121.1(7) . . ?
O1A_8 C11A_8 C12A_8 119.2(7) . . ?
C4A_8 C11A_8 C12A_8 119.6(8) . . ?
O2A_8 C12A_8 C11A_8 118.8(8) . . ?
O2A_8 C12A_8 C13A_8 120.6(8) . . ?
C11A_8 C12A_8 C13A_8 120.6(8) . . ?
C14A_8 C13A_8 O3A_8 124.8(8) . . ?
C14A_8 C13A_8 C12A_8 120.2(8) . . ?
O3A_8 C13A_8 C12A_8 115.0(8) . . ?
C5A_8 C14A_8 C13A_8 117.9(8) . . ?
C5A_8 C14A_8 S2A_8 110.6(6) . . ?
C13A_8 C14A_8 S2A_8 131.1(6) . . ?
C6A_8 C15A_8 C16A_8 116.5(8) . . ?
C6A_8 C15A_8 S2A_8 107.6(6) . . ?
C16A_8 C15A_8 S2A_8 135.9(6) . . ?
O4A_8 C16A_8 C15A_8 125.8(9) . . ?
O4A_8 C16A_8 C17A_8 112.9(9) . . ?
C15A_8 C16A_8 C17A_8 121.2(8) . . ?
C18A_8 C17A_8 C16A_8 120.5(9) . . ?
C18A_8 C17A_8 O5A_8 119.9(9) . . ?
C16A_8 C17A_8 O5A_8 119.6(8) . . ?
C1A_8 C18A_8 C17A_8 116.6(8) . . ?
C1A_8 C18A_8 S1A_8 108.3(5) . . ?
C17A_8 C18A_8 S1A_8 135.0(7) . . ?
O2A_8 C19A_8 C20A_8 109.4(7) . . ?
O2A_8 C19A_8 H19A_8 109.8 . . ?
C20A_8 C19A_8 H19A_8 109.8 . . ?
O2A_8 C19A_8 H19B_8 109.8 . . ?
C20A_8 C19A_8 H19B_8 109.8 . . ?
H19A_8 C19A_8 H19B_8 108.2 . . ?
C19A_8 C20A_8 C21A_8 111.5(9) . . ?
C19A_8 C20A_8 H20A_8 109.3 . . ?
C21A_8 C20A_8 H20A_8 109.3 . . ?
C19A_8 C20A_8 H20B_8 109.3 . . ?
C21A_8 C20A_8 H20B_8 109.3 . . ?
H20A_8 C20A_8 H20B_8 108.0 . . ?
C20A_8 C21A_8 C22A_8 110.8(9) . . ?
C20A_8 C21A_8 H21A_8 109.5 . . ?
C22A_8 C21A_8 H21A_8 109.5 . . ?
C20A_8 C21A_8 H21B_8 109.5 . . ?
C22A_8 C21A_8 H21B_8 109.5 . . ?
H21A_8 C21A_8 H21B_8 108.1 . . ?
C21A_8 C22A_8 H22A_8 109.5 . . ?
C21A_8 C22A_8 H22B_8 109.5 . . ?
H22A_8 C22A_8 H22B_8 109.5 . . ?
C21A_8 C22A_8 H22C_8 109.5 . . ?
H22A_8 C22A_8 H22C_8 109.5 . . ?
H22B_8 C22A_8 H22C_8 109.5 . . ?
O3A_8 C23A_8 C24A_8 114.1(8) . . ?
O3A_8 C23A_8 H23A_8 108.7 . . ?
C24A_8 C23A_8 H23A_8 108.7 . . ?
O3A_8 C23A_8 H23B_8 108.7 . . ?
C24A_8 C23A_8 H23B_8 108.7 . . ?
H23A_8 C23A_8 H23B_8 107.6 . . ?
C25A_8 C24A_8 C23A_8 123.2(9) . . ?
C25A_8 C24A_8 H24A_8 106.5 . . ?
C23A_8 C24A_8 H24A_8 106.5 . . ?
C25A_8 C24A_8 H24B_8 106.5 . . ?
C23A_8 C24A_8 H24B_8 106.5 . . ?
H24A_8 C24A_8 H24B_8 106.5 . . ?
C24A_8 C25A_8 C26A_8 115.3(10) . . ?
C24A_8 C25A_8 H25A_8 108.5 . . ?
C26A_8 C25A_8 H25A_8 108.5 . . ?
C24A_8 C25A_8 H25B_8 108.5 . . ?
C26A_8 C25A_8 H25B_8 108.5 . . ?
H25A_8 C25A_8 H25B_8 107.5 . . ?
C25A_8 C26A_8 H26A_8 109.5 . . ?
C25A_8 C26A_8 H26B_8 109.5 . . ?
H26A_8 C26A_8 H26B_8 109.5 . . ?
C25A_8 C26A_8 H26C_8 109.5 . . ?
H26A_8 C26A_8 H26C_8 109.5 . . ?
H26B_8 C26A_8 H26C_8 109.5 . . ?
O4A_8 C27A_8 C28A_8 114.3(8) . . ?
O4A_8 C27A_8 H27A_8 108.7 . . ?
C28A_8 C27A_8 H27A_8 108.7 . . ?
O4A_8 C27A_8 H27B_8 108.7 . . ?
C28A_8 C27A_8 H27B_8 108.7 . . ?
H27A_8 C27A_8 H27B_8 107.6 . . ?
C27A_8 C28A_8 C29A_8 116.3(11) . . ?
C27A_8 C28A_8 H28A_8 108.2 . . ?
C29A_8 C28A_8 H28A_8 108.2 . . ?
C27A_8 C28A_8 H28B_8 108.2 . . ?
C29A_8 C28A_8 H28B_8 108.2 . . ?
H28A_8 C28A_8 H28B_8 107.4 . . ?
C28A_8 C29A_8 C30A_8 100.6(7) . . ?
C28A_8 C29A_8 H29A_8 111.7 . . ?
C30A_8 C29A_8 H29A_8 111.7 . . ?
C28A_8 C29A_8 H29B_8 111.7 . . ?
C30A_8 C29A_8 H29B_8 111.7 . . ?
H29A_8 C29A_8 H29B_8 109.4 . . ?
C29A_8 C30A_8 H30A_8 109.5 . . ?
C29A_8 C30A_8 H30B_8 109.5 . . ?
H30A_8 C30A_8 H30B_8 109.5 . . ?
C29A_8 C30A_8 H30C_8 109.5 . . ?
H30A_8 C30A_8 H30C_8 109.5 . . ?
H30B_8 C30A_8 H30C_8 109.5 . . ?
O5A_8 C31A_8 C32A_8 109.8(10) . . ?
O5A_8 C31A_8 H31A_8 109.7 . . ?
C32A_8 C31A_8 H31A_8 109.7 . . ?
O5A_8 C31A_8 H31B_8 109.7 . . ?
C32A_8 C31A_8 H31B_8 109.7 . . ?
H31A_8 C31A_8 H31B_8 108.2 . . ?
C31A_8 C32A_8 C33A_8 110.1(13) . . ?
C31A_8 C32A_8 H32A_8 109.6 . . ?
C33A_8 C32A_8 H32A_8 109.6 . . ?
C31A_8 C32A_8 H32B_8 109.6 . . ?
C33A_8 C32A_8 H32B_8 109.6 . . ?
H32A_8 C32A_8 H32B_8 108.2 . . ?
C32A_8 C33A_8 C34A_8 108.1(13) . . ?
C32A_8 C33A_8 H33A_8 110.1 . . ?
C34A_8 C33A_8 H33A_8 110.1 . . ?
C32A_8 C33A_8 H33B_8 110.1 . . ?
C34A_8 C33A_8 H33B_8 110.1 . . ?
H33A_8 C33A_8 H33B_8 108.4 . . ?
C33A_8 C34A_8 H34A_8 109.5 . . ?
C33A_8 C34A_8 H34B_8 109.5 . . ?
H34A_8 C34A_8 H34B_8 109.5 . . ?
C33A_8 C34A_8 H34C_8 109.5 . . ?
H34A_8 C34A_8 H34C_8 109.5 . . ?
H34B_8 C34A_8 H34C_8 109.5 . . ?
O6A_8 C35A_8 C36A_8 111.9(9) . . ?
O6A_8 C35A_8 H35A_8 109.2 . . ?
C36A_8 C35A_8 H35A_8 109.2 . . ?
O6A_8 C35A_8 H35B_8 109.2 . . ?
C36A_8 C35A_8 H35B_8 109.2 . . ?
H35A_8 C35A_8 H35B_8 107.9 . . ?
C35A_8 C36A_8 C37A_8 113.4(11) . . ?
C35A_8 C36A_8 H36A_8 108.9 . . ?
C37A_8 C36A_8 H36A_8 108.9 . . ?
C35A_8 C36A_8 H36B_8 108.9 . . ?
C37A_8 C36A_8 H36B_8 108.9 . . ?
H36A_8 C36A_8 H36B_8 107.7 . . ?
C36A_8 C37A_8 C38A_8 115.5(13) . . ?
C36A_8 C37A_8 H37A_8 108.4 . . ?
C38A_8 C37A_8 H37A_8 108.4 . . ?
C36A_8 C37A_8 H37B_8 108.4 . . ?
C38A_8 C37A_8 H37B_8 108.4 . . ?
H37A_8 C37A_8 H37B_8 107.5 . . ?
C37A_8 C38A_8 H38A_8 109.5 . . ?
C37A_8 C38A_8 H38B_8 109.5 . . ?
H38A_8 C38A_8 H38B_8 109.5 . . ?
C37A_8 C38A_8 H38C_8 109.5 . . ?
H38A_8 C38A_8 H38C_8 109.5 . . ?
H38B_8 C38A_8 H38C_8 109.5 . . ?
O7A_8 C39A_8 C40A_8 109.2(6) . . ?
O7A_8 C39A_8 H39A_8 109.8 . . ?
C40A_8 C39A_8 H39A_8 109.8 . . ?
O7A_8 C39A_8 H39B_8 109.8 . . ?
C40A_8 C39A_8 H39B_8 109.8 . . ?
H39A_8 C39A_8 H39B_8 108.3 . . ?
C39A_8 C40A_8 C41A_8 115.3(8) . . ?
C39A_8 C40A_8 H40A_8 108.4 . . ?
C41A_8 C40A_8 H40A_8 108.4 . . ?
C39A_8 C40A_8 H40B_8 108.4 . . ?
C41A_8 C40A_8 H40B_8 108.4 . . ?
H40A_8 C40A_8 H40B_8 107.5 . . ?
C40A_8 C41A_8 C42A_8 112.2(9) . . ?
C40A_8 C41A_8 H41A_8 109.2 . . ?
C42A_8 C41A_8 H41A_8 109.2 . . ?
C40A_8 C41A_8 H41B_8 109.2 . . ?
C42A_8 C41A_8 H41B_8 109.2 . . ?
H41A_8 C41A_8 H41B_8 107.9 . . ?
C41A_8 C42A_8 H42A_8 109.5 . . ?
C41A_8 C42A_8 H42B_8 109.5 . . ?
H42A_8 C42A_8 H42B_8 109.5 . . ?
C41A_8 C42A_8 H42C_8 109.5 . . ?
H42A_8 C42A_8 H42C_8 109.5 . . ?
H42B_8 C42A_8 H42C_8 109.5 . . ?
C6B_8 C1B_8 C18B_8 124.5(7) . . ?
C6B_8 C1B_8 C2B_8 118.4(6) . . ?
C18B_8 C1B_8 C2B_8 117.2(7) . . ?
C1B_8 C2B_8 C7B_8 113.1(6) . . ?
C1B_8 C2B_8 C3B_8 122.0(6) . . ?
C7B_8 C2B_8 C3B_8 124.9(6) . . ?
C10B_8 C3B_8 C2B_8 114.3(6) . . ?
C10B_8 C3B_8 C4B_8 126.6(6) . . ?
C2B_8 C3B_8 C4B_8 119.1(6) . . ?
C11B_8 C4B_8 C5B_8 117.0(6) . . ?
C11B_8 C4B_8 C3B_8 125.4(6) . . ?
C5B_8 C4B_8 C3B_8 117.3(6) . . ?
C14B_8 C5B_8 C4B_8 126.0(7) . . ?
C14B_8 C5B_8 C6B_8 113.0(6) . . ?
C4B_8 C5B_8 C6B_8 120.8(6) . . ?
C1B_8 C6B_8 C15B_8 121.3(7) . . ?
C1B_8 C6B_8 C5B_8 122.3(6) . . ?
C15B_8 C6B_8 C5B_8 116.3(6) . . ?
C8B_8 C7B_8 C2B_8 118.8(7) . . ?
C8B_8 C7B_8 S1B_8 133.1(6) . . ?
C2B_8 C7B_8 S1B_8 108.0(5) . . ?
O6B_8 C8B_8 C7B_8 126.7(7) . . ?
O6B_8 C8B_8 C9B_8 115.6(7) . . ?
C7B_8 C8B_8 C9B_8 117.5(7) . . ?
O7B_8 C9B_8 C10B_8 115.0(6) . . ?
O7B_8 C9B_8 C8B_8 122.6(7) . . ?
C10B_8 C9B_8 C8B_8 122.2(7) . . ?
C9B_8 C10B_8 C3B_8 121.9(7) . . ?
C9B_8 C10B_8 Te1B_8 120.1(5) . . ?
C3B_8 C10B_8 Te1B_8 117.7(5) . . ?
O1B_8 C11B_8 C4B_8 122.3(7) . . ?
O1B_8 C11B_8 C12B_8 119.2(6) . . ?
C4B_8 C11B_8 C12B_8 118.4(7) . . ?
O2B_8 C12B_8 C11B_8 119.3(7) . . ?
O2B_8 C12B_8 C13B_8 117.5(7) . . ?
C11B_8 C12B_8 C13B_8 123.0(7) . . ?
O3B_8 C13B_8 C14B_8 127.9(8) . . ?
O3B_8 C13B_8 C12B_8 113.7(7) . . ?
C14B_8 C13B_8 C12B_8 118.3(7) . . ?
C5B_8 C14B_8 C13B_8 116.8(7) . . ?
C5B_8 C14B_8 S2B_8 109.9(5) . . ?
C13B_8 C14B_8 S2B_8 133.2(6) . . ?
C6B_8 C15B_8 C16B_8 117.2(7) . . ?
C6B_8 C15B_8 S2B_8 108.8(5) . . ?
C16B_8 C15B_8 S2B_8 133.8(6) . . ?
O4B_8 C16B_8 C15B_8 117.7(8) . . ?
O4B_8 C16B_8 C17B_8 121.3(7) . . ?
C15B_8 C16B_8 C17B_8 120.8(8) . . ?
O5B_8 C17B_8 C16B_8 114.3(7) . . ?
O5B_8 C17B_8 C18B_8 123.9(8) . . ?
C16B_8 C17B_8 C18B_8 121.8(8) . . ?
C1B_8 C18B_8 C17B_8 114.4(7) . . ?
C1B_8 C18B_8 S1B_8 107.9(6) . . ?
C17B_8 C18B_8 S1B_8 137.7(6) . . ?
O2B_8 C19B_8 C20B_8 109.6(7) . . ?
O2B_8 C19B_8 H19C_8 109.8 . . ?
C20B_8 C19B_8 H19C_8 109.8 . . ?
O2B_8 C19B_8 H19D_8 109.8 . . ?
C20B_8 C19B_8 H19D_8 109.8 . . ?
H19C_8 C19B_8 H19D_8 108.2 . . ?
C21B_8 C20B_8 C19B_8 114.1(11) . . ?
C21B_8 C20B_8 H20C_8 108.7 . . ?
C19B_8 C20B_8 H20C_8 108.7 . . ?
C21B_8 C20B_8 H20D_8 108.7 . . ?
C19B_8 C20B_8 H20D_8 108.7 . . ?
H20C_8 C20B_8 H20D_8 107.6 . . ?
C20B_8 C21B_8 C22B_8 109.2(11) . . ?
C20B_8 C21B_8 H21C_8 109.8 . . ?
C22B_8 C21B_8 H21C_8 109.8 . . ?
C20B_8 C21B_8 H21D_8 109.8 . . ?
C22B_8 C21B_8 H21D_8 109.8 . . ?
H21C_8 C21B_8 H21D_8 108.3 . . ?
C21B_8 C22B_8 H22D_8 109.5 . . ?
C21B_8 C22B_8 H22E_8 109.5 . . ?
H22D_8 C22B_8 H22E_8 109.5 . . ?
C21B_8 C22B_8 H22F_8 109.5 . . ?
H22D_8 C22B_8 H22F_8 109.5 . . ?
H22E_8 C22B_8 H22F_8 109.5 . . ?
O3B_8 C23B_8 C24B_8 111.3(8) . . ?
O3B_8 C23B_8 H23C_8 109.4 . . ?
C24B_8 C23B_8 H23C_8 109.4 . . ?
O3B_8 C23B_8 H23D_8 109.4 . . ?
C24B_8 C23B_8 H23D_8 109.4 . . ?
H23C_8 C23B_8 H23D_8 108.0 . . ?
C23B_8 C24B_8 C25B_8 112.2(10) . . ?
C23B_8 C24B_8 H24C_8 109.2 . . ?
C25B_8 C24B_8 H24C_8 109.2 . . ?
C23B_8 C24B_8 H24D_8 109.2 . . ?
C25B_8 C24B_8 H24D_8 109.2 . . ?
H24C_8 C24B_8 H24D_8 107.9 . . ?
C24B_8 C25B_8 C26B_8 115.9(12) . . ?
C24B_8 C25B_8 H25C_8 108.3 . . ?
C26B_8 C25B_8 H25C_8 108.3 . . ?
C24B_8 C25B_8 H25D_8 108.3 . . ?
C26B_8 C25B_8 H25D_8 108.3 . . ?
H25C_8 C25B_8 H25D_8 107.4 . . ?
C25B_8 C26B_8 H26D_8 109.5 . . ?
C25B_8 C26B_8 H26E_8 109.5 . . ?
H26D_8 C26B_8 H26E_8 109.5 . . ?
C25B_8 C26B_8 H26F_8 109.5 . . ?
H26D_8 C26B_8 H26F_8 109.5 . . ?
H26E_8 C26B_8 H26F_8 109.5 . . ?
O4B_8 C27B_8 C28B_8 111.0(8) . . ?
O4B_8 C27B_8 H27C_8 109.4 . . ?
C28B_8 C27B_8 H27C_8 109.4 . . ?
O4B_8 C27B_8 H27D_8 109.4 . . ?
C28B_8 C27B_8 H27D_8 109.4 . . ?
H27C_8 C27B_8 H27D_8 108.0 . . ?
C29B_8 C28B_8 C27B_8 119.5(10) . . ?
C29B_8 C28B_8 H28C_8 107.5 . . ?
C27B_8 C28B_8 H28C_8 107.5 . . ?
C29B_8 C28B_8 H28D_8 107.5 . . ?
C27B_8 C28B_8 H28D_8 107.5 . . ?
H28C_8 C28B_8 H28D_8 107.0 . . ?
C28B_8 C29B_8 C30B_8 115.6(11) . . ?
C28B_8 C29B_8 H29C_8 108.4 . . ?
C30B_8 C29B_8 H29C_8 108.4 . . ?
C28B_8 C29B_8 H29D_8 108.4 . . ?
C30B_8 C29B_8 H29D_8 108.4 . . ?
H29C_8 C29B_8 H29D_8 107.4 . . ?
C29B_8 C30B_8 H30D_8 109.5 . . ?
C29B_8 C30B_8 H30E_8 109.5 . . ?
H30D_8 C30B_8 H30E_8 109.5 . . ?
C29B_8 C30B_8 H30F_8 109.5 . . ?
H30D_8 C30B_8 H30F_8 109.5 . . ?
H30E_8 C30B_8 H30F_8 109.5 . . ?
O5B_8 C31B_8 C32B_8 112.2(8) . . ?
O5B_8 C31B_8 H31C_8 109.2 . . ?
C32B_8 C31B_8 H31C_8 109.2 . . ?
O5B_8 C31B_8 H31D_8 109.2 . . ?
C32B_8 C31B_8 H31D_8 109.2 . . ?
H31C_8 C31B_8 H31D_8 107.9 . . ?
C31B_8 C32B_8 C33B_8 113.1(10) . . ?
C31B_8 C32B_8 H32C_8 109.0 . . ?
C33B_8 C32B_8 H32C_8 109.0 . . ?
C31B_8 C32B_8 H32D_8 109.0 . . ?
C33B_8 C32B_8 H32D_8 109.0 . . ?
H32C_8 C32B_8 H32D_8 107.8 . . ?
C32B_8 C33B_8 C34B_8 111.3(11) . . ?
C32B_8 C33B_8 H33C_8 109.4 . . ?
C34B_8 C33B_8 H33C_8 109.4 . . ?
C32B_8 C33B_8 H33D_8 109.4 . . ?
C34B_8 C33B_8 H33D_8 109.4 . . ?
H33C_8 C33B_8 H33D_8 108.0 . . ?
C33B_8 C34B_8 H34D_8 109.5 . . ?
C33B_8 C34B_8 H34E_8 109.5 . . ?
H34D_8 C34B_8 H34E_8 109.5 . . ?
C33B_8 C34B_8 H34F_8 109.5 . . ?
H34D_8 C34B_8 H34F_8 109.5 . . ?
H34E_8 C34B_8 H34F_8 109.5 . . ?
O6B_8 C35B_8 C36B_8 112.1(6) . . ?
O6B_8 C35B_8 H35C_8 109.2 . . ?
C36B_8 C35B_8 H35C_8 109.2 . . ?
O6B_8 C35B_8 H35D_8 109.2 . . ?
C36B_8 C35B_8 H35D_8 109.2 . . ?
H35C_8 C35B_8 H35D_8 107.9 . . ?
C35B_8 C36B_8 C37B_8 115.6(8) . . ?
C35B_8 C36B_8 H36C_8 108.4 . . ?
C37B_8 C36B_8 H36C_8 108.4 . . ?
C35B_8 C36B_8 H36D_8 108.4 . . ?
C37B_8 C36B_8 H36D_8 108.4 . . ?
H36C_8 C36B_8 H36D_8 107.4 . . ?
C36B_8 C37B_8 C38B_8 111.9(9) . . ?
C36B_8 C37B_8 H37C_8 109.2 . . ?
C38B_8 C37B_8 H37C_8 109.2 . . ?
C36B_8 C37B_8 H37D_8 109.2 . . ?
C38B_8 C37B_8 H37D_8 109.2 . . ?
H37C_8 C37B_8 H37D_8 107.9 . . ?
C37B_8 C38B_8 H38D_8 109.5 . . ?
C37B_8 C38B_8 H38E_8 109.5 . . ?
H38D_8 C38B_8 H38E_8 109.5 . . ?
C37B_8 C38B_8 H38F_8 109.5 . . ?
H38D_8 C38B_8 H38F_8 109.5 . . ?
H38E_8 C38B_8 H38F_8 109.5 . . ?
O7B_8 C39B_8 C40B_8 110.1(6) . . ?
O7B_8 C39B_8 H39C_8 109.6 . . ?
C40B_8 C39B_8 H39C_8 109.6 . . ?
O7B_8 C39B_8 H39D_8 109.6 . . ?
C40B_8 C39B_8 H39D_8 109.6 . . ?
H39C_8 C39B_8 H39D_8 108.2 . . ?
C39B_8 C40B_8 C41B_8 113.4(7) . . ?
C39B_8 C40B_8 H40C_8 108.9 . . ?
C41B_8 C40B_8 H40C_8 108.9 . . ?
C39B_8 C40B_8 H40D_8 108.9 . . ?
C41B_8 C40B_8 H40D_8 108.9 . . ?
H40C_8 C40B_8 H40D_8 107.7 . . ?
C40B_8 C41B_8 C42B_8 113.2(9) . . ?
C40B_8 C41B_8 H41C_8 108.9 . . ?
C42B_8 C41B_8 H41C_8 108.9 . . ?
C40B_8 C41B_8 H41D_8 108.9 . . ?
C42B_8 C41B_8 H41D_8 108.9 . . ?
H41C_8 C41B_8 H41D_8 107.8 . . ?
C41B_8 C42B_8 H42D_8 109.5 . . ?
C41B_8 C42B_8 H42E_8 109.5 . . ?
H42D_8 C42B_8 H42E_8 109.5 . . ?
C41B_8 C42B_8 H42F_8 109.5 . . ?
H42D_8 C42B_8 H42F_8 109.5 . . ?
H42E_8 C42B_8 H42F_8 109.5 . . ?
C11A_8 O1A_8 Te1A_8 122.4(5) . . ?
C12A_8 O2A_8 C19A_8 113.4(8) . . ?
C13A_8 O3A_8 C23A_8 116.4(7) . . ?
C16A_8 O4A_8 C27A_8 118.1(9) . . ?
C17A_8 O5A_8 C31A_8 121.6(11) . . ?
C8A_8 O6A_8 C35A_8 116.7(8) . . ?
C9A_8 O7A_8 C39A_8 120.1(7) . . ?
C11B_8 O1B_8 Te1B_8 119.8(4) . . ?
C12B_8 O2B_8 C19B_8 114.5(7) . . ?
C13B_8 O3B_8 C23B_8 123.7(7) . . ?
C16B_8 O4B_8 C27B_8 115.9(7) . . ?
C17B_8 O5B_8 C31B_8 121.7(7) . . ?
C8B_8 O6B_8 C35B_8 123.4(6) . . ?
C9B_8 O7B_8 C39B_8 118.8(6) . . ?
C18A_8 S1A_8 C7A_8 92.7(4) . . ?
C14A_8 S2A_8 C15A_8 92.0(4) . . ?
C18B_8 S1B_8 C7B_8 93.8(3) . . ?
C15B_8 S2B_8 C14B_8 92.0(3) . . ?
O1AB_8 Te1A_8 O2AB_8 76.9(2) . . ?
O1AB_8 Te1A_8 C10A_8 103.6(3) . . ?
O2AB_8 Te1A_8 C10A_8 87.8(3) . . ?
O1AB_8 Te1A_8 O1A_8 82.9(2) . . ?
O2AB_8 Te1A_8 O1A_8 156.9(3) . . ?
C10A_8 Te1A_8 O1A_8 86.1(3) . . ?
O1AB_8 Te1A_8 Te1B_8 40.50(14) . . ?
O2AB_8 Te1A_8 Te1B_8 36.42(18) . . ?
C10A_8 Te1A_8 Te1B_8 97.4(2) . . ?
O1A_8 Te1A_8 Te1B_8 122.68(18) . . ?
O2AB_8 Te1B_8 O1B_8 82.5(2) . . ?
O2AB_8 Te1B_8 O1AB_8 76.3(2) . . ?
O1B_8 Te1B_8 O1AB_8 156.1(2) . . ?
O2AB_8 Te1B_8 C10B_8 105.1(3) . . ?
O1B_8 Te1B_8 C10B_8 88.4(2) . . ?
O1AB_8 Te1B_8 C10B_8 86.6(3) . . ?
O2AB_8 Te1B_8 Te1A_8 39.73(18) . . ?
O1B_8 Te1B_8 Te1A_8 121.60(17) . . ?
O1AB_8 Te1B_8 Te1A_8 36.57(15) . . ?
C10B_8 Te1B_8 Te1A_8 97.6(2) . . ?
Te1A_8 O1AB_8 Te1B_8 102.9(2) . . ?
Te1B_8 O2AB_8 Te1A_8 103.8(3) . . ?
C6A_9 C1A_9 C18A_9 123.8(12) . . ?
C6A_9 C1A_9 C2A_9 119.2(11) . . ?
C18A_9 C1A_9 C2A_9 116.7(11) . . ?
C7A_9 C2A_9 C3A_9 126.6(11) . . ?
C7A_9 C2A_9 C1A_9 111.9(10) . . ?
C3A_9 C2A_9 C1A_9 120.9(11) . . ?
C2A_9 C3A_9 C10A_9 114.6(10) . . ?
C2A_9 C3A_9 C4A_9 119.8(11) . . ?
C10A_9 C3A_9 C4A_9 125.6(11) . . ?
C11A_9 C4A_9 C5A_9 117.1(11) . . ?
C11A_9 C4A_9 C3A_9 125.0(12) . . ?
C5A_9 C4A_9 C3A_9 117.1(11) . . ?
C14A_9 C5A_9 C6A_9 113.5(11) . . ?
C14A_9 C5A_9 C4A_9 124.9(11) . . ?
C6A_9 C5A_9 C4A_9 121.4(12) . . ?
C1A_9 C6A_9 C15A_9 120.8(11) . . ?
C1A_9 C6A_9 C5A_9 121.6(12) . . ?
C15A_9 C6A_9 C5A_9 117.3(11) . . ?
C8A_9 C7A_9 C2A_9 118.2(11) . . ?
C8A_9 C7A_9 S1A_9 132.0(11) . . ?
C2A_9 C7A_9 S1A_9 109.9(9) . . ?
C7A_9 C8A_9 O6A_9 122.7(15) . . ?
C7A_9 C8A_9 C9A_9 116.6(12) . . ?
O6A_9 C8A_9 C9A_9 120.3(13) . . ?
O7A_9 C9A_9 C8A_9 122.6(13) . . ?
O7A_9 C9A_9 C10A_9 113.2(13) . . ?
C8A_9 C9A_9 C10A_9 124.2(12) . . ?
C3A_9 C10A_9 C9A_9 119.1(11) . . ?
C3A_9 C10A_9 Te1A_9 121.6(9) . . ?
C9A_9 C10A_9 Te1A_9 119.1(10) . . ?
O1A_9 C11A_9 C4A_9 122.1(12) . . ?
O1A_9 C11A_9 C12A_9 119.4(12) . . ?
C4A_9 C11A_9 C12A_9 118.5(11) . . ?
O2A_9 C12A_9 C11A_9 117.3(17) . . ?
O2A_9 C12A_9 C13A_9 120.0(17) . . ?
C11A_9 C12A_9 C13A_9 122.4(13) . . ?
O3A_9 C13A_9 C14A_9 126.0(14) . . ?
O3A_9 C13A_9 C12A_9 114.8(13) . . ?
C14A_9 C13A_9 C12A_9 119.2(13) . . ?
C13A_9 C14A_9 C5A_9 117.5(11) . . ?
C13A_9 C14A_9 S2A_9 133.9(12) . . ?
C5A_9 C14A_9 S2A_9 108.3(9) . . ?
C6A_9 C15A_9 C16A_9 118.2(12) . . ?
C6A_9 C15A_9 S2A_9 107.3(9) . . ?
C16A_9 C15A_9 S2A_9 134.4(12) . . ?
O4A_9 C16A_9 C15A_9 124.5(16) . . ?
O4A_9 C16A_9 C17A_9 115.8(15) . . ?
C15A_9 C16A_9 C17A_9 119.6(13) . . ?
O5A_9 C17A_9 C18A_9 116.3(17) . . ?
O5A_9 C17A_9 C16A_9 122.2(17) . . ?
C18A_9 C17A_9 C16A_9 121.5(13) . . ?
C1A_9 C18A_9 C17A_9 115.9(12) . . ?
C1A_9 C18A_9 S1A_9 108.6(10) . . ?
C17A_9 C18A_9 S1A_9 135.4(11) . . ?
O2A_9 C19A_9 C20A_9 113.2(11) . . ?
O2A_9 C19A_9 H19A_9 108.9 . . ?
C20A_9 C19A_9 H19A_9 108.9 . . ?
O2A_9 C19A_9 H19B_9 108.9 . . ?
C20A_9 C19A_9 H19B_9 108.9 . . ?
H19A_9 C19A_9 H19B_9 107.8 . . ?
C19A_9 C20A_9 C21A_9 114.0(9) . . ?
C19A_9 C20A_9 H20A_9 108.8 . . ?
C21A_9 C20A_9 H20A_9 108.8 . . ?
C19A_9 C20A_9 H20B_9 108.8 . . ?
C21A_9 C20A_9 H20B_9 108.8 . . ?
H20A_9 C20A_9 H20B_9 107.6 . . ?
C20A_9 C21A_9 C22A_9 113.0(10) . . ?
C20A_9 C21A_9 H21A_9 109.0 . . ?
C22A_9 C21A_9 H21A_9 109.0 . . ?
C20A_9 C21A_9 H21B_9 109.0 . . ?
C22A_9 C21A_9 H21B_9 109.0 . . ?
H21A_9 C21A_9 H21B_9 107.8 . . ?
C21A_9 C22A_9 H22A_9 109.5 . . ?
C21A_9 C22A_9 H22B_9 109.5 . . ?
H22A_9 C22A_9 H22B_9 109.5 . . ?
C21A_9 C22A_9 H22C_9 109.5 . . ?
H22A_9 C22A_9 H22C_9 109.5 . . ?
H22B_9 C22A_9 H22C_9 109.5 . . ?
O3A_9 C23A_9 C24A_9 112.1(11) . . ?
O3A_9 C23A_9 H23A_9 109.2 . . ?
C24A_9 C23A_9 H23A_9 109.2 . . ?
O3A_9 C23A_9 H23B_9 109.2 . . ?
C24A_9 C23A_9 H23B_9 109.2 . . ?
H23A_9 C23A_9 H23B_9 107.9 . . ?
C23A_9 C24A_9 C25A_9 114.0(19) . . ?
C23A_9 C24A_9 H24A_9 108.8 . . ?
C25A_9 C24A_9 H24A_9 108.8 . . ?
C23A_9 C24A_9 H24B_9 108.8 . . ?
C25A_9 C24A_9 H24B_9 108.8 . . ?
H24A_9 C24A_9 H24B_9 107.7 . . ?
C24A_9 C25A_9 C26A_9 110.4(19) . . ?
C24A_9 C25A_9 H25A_9 109.6 . . ?
C26A_9 C25A_9 H25A_9 109.6 . . ?
C24A_9 C25A_9 H25B_9 109.6 . . ?
C26A_9 C25A_9 H25B_9 109.6 . . ?
H25A_9 C25A_9 H25B_9 108.1 . . ?
C25A_9 C26A_9 H26A_9 109.5 . . ?
C25A_9 C26A_9 H26B_9 109.5 . . ?
H26A_9 C26A_9 H26B_9 109.5 . . ?
C25A_9 C26A_9 H26C_9 109.5 . . ?
H26A_9 C26A_9 H26C_9 109.5 . . ?
H26B_9 C26A_9 H26C_9 109.5 . . ?
O4A_9 C27A_9 C28A_9 113.1(11) . . ?
O4A_9 C27A_9 H27A_9 108.9 . . ?
C28A_9 C27A_9 H27A_9 108.9 . . ?
O4A_9 C27A_9 H27B_9 108.9 . . ?
C28A_9 C27A_9 H27B_9 108.9 . . ?
H27A_9 C27A_9 H27B_9 107.8 . . ?
C27A_9 C28A_9 C29A_9 112.1(18) . . ?
C27A_9 C28A_9 H28A_9 109.2 . . ?
C29A_9 C28A_9 H28A_9 109.2 . . ?
C27A_9 C28A_9 H28B_9 109.2 . . ?
C29A_9 C28A_9 H28B_9 109.2 . . ?
H28A_9 C28A_9 H28B_9 107.9 . . ?
C28A_9 C29A_9 C30A_9 111.9(19) . . ?
C28A_9 C29A_9 H29A_9 109.2 . . ?
C30A_9 C29A_9 H29A_9 109.2 . . ?
C28A_9 C29A_9 H29B_9 109.2 . . ?
C30A_9 C29A_9 H29B_9 109.2 . . ?
H29A_9 C29A_9 H29B_9 107.9 . . ?
C29A_9 C30A_9 H30A_9 109.5 . . ?
C29A_9 C30A_9 H30B_9 109.5 . . ?
H30A_9 C30A_9 H30B_9 109.5 . . ?
C29A_9 C30A_9 H30C_9 109.5 . . ?
H30A_9 C30A_9 H30C_9 109.5 . . ?
H30B_9 C30A_9 H30C_9 109.5 . . ?
O5A_9 C31A_9 C32A_9 111.0(11) . . ?
O5A_9 C31A_9 H31A_9 109.4 . . ?
C32A_9 C31A_9 H31A_9 109.4 . . ?
O5A_9 C31A_9 H31B_9 109.4 . . ?
C32A_9 C31A_9 H31B_9 109.4 . . ?
H31A_9 C31A_9 H31B_9 108.0 . . ?
C31A_9 C32A_9 C33A_9 112.3(18) . . ?
C31A_9 C32A_9 H32A_9 109.1 . . ?
C33A_9 C32A_9 H32A_9 109.1 . . ?
C31A_9 C32A_9 H32B_9 109.1 . . ?
C33A_9 C32A_9 H32B_9 109.1 . . ?
H32A_9 C32A_9 H32B_9 107.9 . . ?
C32A_9 C33A_9 C34A_9 113.1(18) . . ?
C32A_9 C33A_9 H33A_9 109.0 . . ?
C34A_9 C33A_9 H33A_9 109.0 . . ?
C32A_9 C33A_9 H33B_9 109.0 . . ?
C34A_9 C33A_9 H33B_9 109.0 . . ?
H33A_9 C33A_9 H33B_9 107.8 . . ?
C33A_9 C34A_9 H34A_9 109.5 . . ?
C33A_9 C34A_9 H34B_9 109.5 . . ?
H34A_9 C34A_9 H34B_9 109.5 . . ?
C33A_9 C34A_9 H34C_9 109.5 . . ?
H34A_9 C34A_9 H34C_9 109.5 . . ?
H34B_9 C34A_9 H34C_9 109.5 . . ?
O6A_9 C35A_9 C36A_9 113.6(10) . . ?
O6A_9 C35A_9 H35A_9 108.9 . . ?
C36A_9 C35A_9 H35A_9 108.9 . . ?
O6A_9 C35A_9 H35B_9 108.9 . . ?
C36A_9 C35A_9 H35B_9 108.9 . . ?
H35A_9 C35A_9 H35B_9 107.7 . . ?
C35A_9 C36A_9 C37A_9 103.0(13) . . ?
C35A_9 C36A_9 H36A_9 111.2 . . ?
C37A_9 C36A_9 H36A_9 111.2 . . ?
C35A_9 C36A_9 H36B_9 111.2 . . ?
C37A_9 C36A_9 H36B_9 111.2 . . ?
H36A_9 C36A_9 H36B_9 109.1 . . ?
C36A_9 C37A_9 C38A_9 109.2(17) . . ?
C36A_9 C37A_9 H37A_9 109.8 . . ?
C38A_9 C37A_9 H37A_9 109.8 . . ?
C36A_9 C37A_9 H37B_9 109.8 . . ?
C38A_9 C37A_9 H37B_9 109.8 . . ?
H37A_9 C37A_9 H37B_9 108.3 . . ?
C37A_9 C38A_9 H38A_9 109.5 . . ?
C37A_9 C38A_9 H38B_9 109.5 . . ?
H38A_9 C38A_9 H38B_9 109.5 . . ?
C37A_9 C38A_9 H38C_9 109.5 . . ?
H38A_9 C38A_9 H38C_9 109.5 . . ?
H38B_9 C38A_9 H38C_9 109.5 . . ?
O7A_9 C39A_9 C40A_9 111.9(11) . . ?
O7A_9 C39A_9 H39A_9 109.2 . . ?
C40A_9 C39A_9 H39A_9 109.2 . . ?
O7A_9 C39A_9 H39B_9 109.2 . . ?
C40A_9 C39A_9 H39B_9 109.2 . . ?
H39A_9 C39A_9 H39B_9 107.9 . . ?
C39A_9 C40A_9 C41A_9 114.5(17) . . ?
C39A_9 C40A_9 H40A_9 108.6 . . ?
C41A_9 C40A_9 H40A_9 108.6 . . ?
C39A_9 C40A_9 H40B_9 108.6 . . ?
C41A_9 C40A_9 H40B_9 108.6 . . ?
H40A_9 C40A_9 H40B_9 107.6 . . ?
C40A_9 C41A_9 C42A_9 113.6(17) . . ?
C40A_9 C41A_9 H41A_9 108.8 . . ?
C42A_9 C41A_9 H41A_9 108.8 . . ?
C40A_9 C41A_9 H41B_9 108.8 . . ?
C42A_9 C41A_9 H41B_9 108.8 . . ?
H41A_9 C41A_9 H41B_9 107.7 . . ?
C41A_9 C42A_9 H42A_9 109.5 . . ?
C41A_9 C42A_9 H42B_9 109.5 . . ?
H42A_9 C42A_9 H42B_9 109.5 . . ?
C41A_9 C42A_9 H42C_9 109.5 . . ?
H42A_9 C42A_9 H42C_9 109.5 . . ?
H42B_9 C42A_9 H42C_9 109.5 . . ?
C6B_9 C1B_9 C18B_9 122.8(11) . . ?
C6B_9 C1B_9 C2B_9 119.0(11) . . ?
C18B_9 C1B_9 C2B_9 118.1(11) . . ?
C1B_9 C2B_9 C7B_9 112.7(10) . . ?
C1B_9 C2B_9 C3B_9 123.4(11) . . ?
C7B_9 C2B_9 C3B_9 123.6(11) . . ?
C10B_9 C3B_9 C2B_9 116.1(10) . . ?
C10B_9 C3B_9 C4B_9 126.3(11) . . ?
C2B_9 C3B_9 C4B_9 117.6(10) . . ?
C11B_9 C4B_9 C5B_9 117.9(11) . . ?
C11B_9 C4B_9 C3B_9 124.6(11) . . ?
C5B_9 C4B_9 C3B_9 117.4(11) . . ?
C14B_9 C5B_9 C4B_9 124.2(11) . . ?
C14B_9 C5B_9 C6B_9 112.8(11) . . ?
C4B_9 C5B_9 C6B_9 122.4(11) . . ?
C1B_9 C6B_9 C15B_9 122.7(12) . . ?
C1B_9 C6B_9 C5B_9 120.0(11) . . ?
C15B_9 C6B_9 C5B_9 116.5(11) . . ?
C8B_9 C7B_9 C2B_9 119.0(11) . . ?
C8B_9 C7B_9 S1B_9 132.6(11) . . ?
C2B_9 C7B_9 S1B_9 108.4(9) . . ?
O6B_9 C8B_9 C7B_9 123.6(14) . . ?
O6B_9 C8B_9 C9B_9 118.3(13) . . ?
C7B_9 C8B_9 C9B_9 117.8(12) . . ?
O7B_9 C9B_9 C10B_9 116.1(13) . . ?
O7B_9 C9B_9 C8B_9 121.5(14) . . ?
C10B_9 C9B_9 C8B_9 122.1(12) . . ?
C9B_9 C10B_9 C3B_9 120.4(10) . . ?
C9B_9 C10B_9 Te1B_9 118.7(9) . . ?
C3B_9 C10B_9 Te1B_9 120.8(9) . . ?
O1B_9 C11B_9 C4B_9 124.3(12) . . ?
O1B_9 C11B_9 C12B_9 115.9(12) . . ?
C4B_9 C11B_9 C12B_9 118.8(11) . . ?
O2B_9 C12B_9 C11B_9 118.9(14) . . ?
O2B_9 C12B_9 C13B_9 118.3(13) . . ?
C11B_9 C12B_9 C13B_9 122.1(12) . . ?
C14B_9 C13B_9 O3B_9 127.4(15) . . ?
C14B_9 C13B_9 C12B_9 118.5(12) . . ?
O3B_9 C13B_9 C12B_9 113.8(13) . . ?
C5B_9 C14B_9 C13B_9 118.1(11) . . ?
C5B_9 C14B_9 S2B_9 110.6(10) . . ?
C13B_9 C14B_9 S2B_9 131.1(11) . . ?
C6B_9 C15B_9 C16B_9 116.0(12) . . ?
C6B_9 C15B_9 S2B_9 107.9(10) . . ?
C16B_9 C15B_9 S2B_9 136.1(11) . . ?
O4B_9 C16B_9 C15B_9 117.7(16) . . ?
O4B_9 C16B_9 C17B_9 119.8(16) . . ?
C15B_9 C16B_9 C17B_9 121.4(13) . . ?
O5B_9 C17B_9 C16B_9 117.1(14) . . ?
O5B_9 C17B_9 C18B_9 121.8(16) . . ?
C16B_9 C17B_9 C18B_9 120.7(13) . . ?
C1B_9 C18B_9 C17B_9 115.7(11) . . ?
C1B_9 C18B_9 S1B_9 106.4(9) . . ?
C17B_9 C18B_9 S1B_9 137.8(11) . . ?
O2B_9 C19B_9 C20B_9 111.8(11) . . ?
O2B_9 C19B_9 H19C_9 109.3 . . ?
C20B_9 C19B_9 H19C_9 109.3 . . ?
O2B_9 C19B_9 H19D_9 109.3 . . ?
C20B_9 C19B_9 H19D_9 109.3 . . ?
H19C_9 C19B_9 H19D_9 107.9 . . ?
C19B_9 C20B_9 C21B_9 115.7(17) . . ?
C19B_9 C20B_9 H20C_9 108.3 . . ?
C21B_9 C20B_9 H20C_9 108.3 . . ?
C19B_9 C20B_9 H20D_9 108.3 . . ?
C21B_9 C20B_9 H20D_9 108.3 . . ?
H20C_9 C20B_9 H20D_9 107.4 . . ?
C20B_9 C21B_9 C22B_9 112.9(18) . . ?
C20B_9 C21B_9 H21C_9 109.0 . . ?
C22B_9 C21B_9 H21C_9 109.0 . . ?
C20B_9 C21B_9 H21D_9 109.0 . . ?
C22B_9 C21B_9 H21D_9 109.0 . . ?
H21C_9 C21B_9 H21D_9 107.8 . . ?
C21B_9 C22B_9 H22D_9 109.5 . . ?
C21B_9 C22B_9 H22E_9 109.5 . . ?
H22D_9 C22B_9 H22E_9 109.5 . . ?
C21B_9 C22B_9 H22F_9 109.5 . . ?
H22D_9 C22B_9 H22F_9 109.5 . . ?
H22E_9 C22B_9 H22F_9 109.5 . . ?
O3B_9 C23B_9 C24B_9 110.6(11) . . ?
O3B_9 C23B_9 H23C_9 109.5 . . ?
C24B_9 C23B_9 H23C_9 109.5 . . ?
O3B_9 C23B_9 H23D_9 109.5 . . ?
C24B_9 C23B_9 H23D_9 109.5 . . ?
H23C_9 C23B_9 H23D_9 108.1 . . ?
C23B_9 C24B_9 C25B_9 115.3(18) . . ?
C23B_9 C24B_9 H24C_9 108.4 . . ?
C25B_9 C24B_9 H24C_9 108.4 . . ?
C23B_9 C24B_9 H24D_9 108.4 . . ?
C25B_9 C24B_9 H24D_9 108.4 . . ?
H24C_9 C24B_9 H24D_9 107.5 . . ?
C24B_9 C25B_9 C26B_9 110.1(17) . . ?
C24B_9 C25B_9 H25C_9 109.6 . . ?
C26B_9 C25B_9 H25C_9 109.6 . . ?
C24B_9 C25B_9 H25D_9 109.6 . . ?
C26B_9 C25B_9 H25D_9 109.6 . . ?
H25C_9 C25B_9 H25D_9 108.2 . . ?
C25B_9 C26B_9 H26D_9 109.5 . . ?
C25B_9 C26B_9 H26E_9 109.5 . . ?
H26D_9 C26B_9 H26E_9 109.5 . . ?
C25B_9 C26B_9 H26F_9 109.5 . . ?
H26D_9 C26B_9 H26F_9 109.5 . . ?
H26E_9 C26B_9 H26F_9 109.5 . . ?
O4B_9 C27B_9 C28B_9 111.3(11) . . ?
O4B_9 C27B_9 H27C_9 109.4 . . ?
C28B_9 C27B_9 H27C_9 109.4 . . ?
O4B_9 C27B_9 H27D_9 109.4 . . ?
C28B_9 C27B_9 H27D_9 109.4 . . ?
H27C_9 C27B_9 H27D_9 108.0 . . ?
C27B_9 C28B_9 C29B_9 114.4(17) . . ?
C27B_9 C28B_9 H28C_9 108.7 . . ?
C29B_9 C28B_9 H28C_9 108.7 . . ?
C27B_9 C28B_9 H28D_9 108.7 . . ?
C29B_9 C28B_9 H28D_9 108.7 . . ?
H28C_9 C28B_9 H28D_9 107.6 . . ?
C28B_9 C29B_9 C30B_9 111.2(18) . . ?
C28B_9 C29B_9 H29C_9 109.4 . . ?
C30B_9 C29B_9 H29C_9 109.4 . . ?
C28B_9 C29B_9 H29D_9 109.4 . . ?
C30B_9 C29B_9 H29D_9 109.4 . . ?
H29C_9 C29B_9 H29D_9 108.0 . . ?
C29B_9 C30B_9 H30D_9 109.5 . . ?
C29B_9 C30B_9 H30E_9 109.5 . . ?
H30D_9 C30B_9 H30E_9 109.5 . . ?
C29B_9 C30B_9 H30F_9 109.5 . . ?
H30D_9 C30B_9 H30F_9 109.5 . . ?
H30E_9 C30B_9 H30F_9 109.5 . . ?
O5B_9 C31B_9 C32B_9 111.7(11) . . ?
O5B_9 C31B_9 H31C_9 109.3 . . ?
C32B_9 C31B_9 H31C_9 109.3 . . ?
O5B_9 C31B_9 H31D_9 109.3 . . ?
C32B_9 C31B_9 H31D_9 109.3 . . ?
H31C_9 C31B_9 H31D_9 107.9 . . ?
C31B_9 C32B_9 C33B_9 116.0(17) . . ?
C31B_9 C32B_9 H32C_9 108.3 . . ?
C33B_9 C32B_9 H32C_9 108.3 . . ?
C31B_9 C32B_9 H32D_9 108.3 . . ?
C33B_9 C32B_9 H32D_9 108.3 . . ?
H32C_9 C32B_9 H32D_9 107.4 . . ?
C32B_9 C33B_9 C34B_9 109.1(18) . . ?
C32B_9 C33B_9 H33C_9 109.9 . . ?
C34B_9 C33B_9 H33C_9 109.9 . . ?
C32B_9 C33B_9 H33D_9 109.9 . . ?
C34B_9 C33B_9 H33D_9 109.9 . . ?
H33C_9 C33B_9 H33D_9 108.3 . . ?
C33B_9 C34B_9 H34D_9 109.5 . . ?
C33B_9 C34B_9 H34E_9 109.5 . . ?
H34D_9 C34B_9 H34E_9 109.5 . . ?
C33B_9 C34B_9 H34F_9 109.5 . . ?
H34D_9 C34B_9 H34F_9 109.5 . . ?
H34E_9 C34B_9 H34F_9 109.5 . . ?
O6B_9 C35B_9 C36B_9 109.6(10) . . ?
O6B_9 C35B_9 H35C_9 109.8 . . ?
C36B_9 C35B_9 H35C_9 109.8 . . ?
O6B_9 C35B_9 H35D_9 109.8 . . ?
C36B_9 C35B_9 H35D_9 109.8 . . ?
H35C_9 C35B_9 H35D_9 108.2 . . ?
C35B_9 C36B_9 C37B_9 118.3(18) . . ?
C35B_9 C36B_9 H36C_9 107.7 . . ?
C37B_9 C36B_9 H36C_9 107.7 . . ?
C35B_9 C36B_9 H36D_9 107.7 . . ?
C37B_9 C36B_9 H36D_9 107.7 . . ?
H36C_9 C36B_9 H36D_9 107.1 . . ?
C36B_9 C37B_9 C38B_9 113.0(18) . . ?
C36B_9 C37B_9 H37C_9 109.0 . . ?
C38B_9 C37B_9 H37C_9 109.0 . . ?
C36B_9 C37B_9 H37D_9 109.0 . . ?
C38B_9 C37B_9 H37D_9 109.0 . . ?
H37C_9 C37B_9 H37D_9 107.8 . . ?
C37B_9 C38B_9 H38D_9 109.5 . . ?
C37B_9 C38B_9 H38E_9 109.5 . . ?
H38D_9 C38B_9 H38E_9 109.5 . . ?
C37B_9 C38B_9 H38F_9 109.5 . . ?
H38D_9 C38B_9 H38F_9 109.5 . . ?
H38E_9 C38B_9 H38F_9 109.5 . . ?
O7B_9 C39B_9 C40B_9 111.6(10) . . ?
O7B_9 C39B_9 H39C_9 109.3 . . ?
C40B_9 C39B_9 H39C_9 109.3 . . ?
O7B_9 C39B_9 H39D_9 109.3 . . ?
C40B_9 C39B_9 H39D_9 109.3 . . ?
H39C_9 C39B_9 H39D_9 108.0 . . ?
C39B_9 C40B_9 C41B_9 114.1(15) . . ?
C39B_9 C40B_9 H40C_9 108.7 . . ?
C41B_9 C40B_9 H40C_9 108.7 . . ?
C39B_9 C40B_9 H40D_9 108.7 . . ?
C41B_9 C40B_9 H40D_9 108.7 . . ?
H40C_9 C40B_9 H40D_9 107.6 . . ?
C40B_9 C41B_9 C42B_9 113.3(17) . . ?
C40B_9 C41B_9 H41C_9 108.9 . . ?
C42B_9 C41B_9 H41C_9 108.9 . . ?
C40B_9 C41B_9 H41D_9 108.9 . . ?
C42B_9 C41B_9 H41D_9 108.9 . . ?
H41C_9 C41B_9 H41D_9 107.7 . . ?
C41B_9 C42B_9 H42D_9 109.5 . . ?
C41B_9 C42B_9 H42E_9 109.5 . . ?
H42D_9 C42B_9 H42E_9 109.5 . . ?
C41B_9 C42B_9 H42F_9 109.5 . . ?
H42D_9 C42B_9 H42F_9 109.5 . . ?
H42E_9 C42B_9 H42F_9 109.5 . . ?
C11A_9 O1A_9 Te1A_9 126.4(12) . . ?
C12A_9 O2A_9 C19A_9 118(2) . . ?
C13A_9 O3A_9 C23A_9 119.3(17) . . ?
C16A_9 O4A_9 C27A_9 107.9(18) . . ?
C17A_9 O5A_9 C31A_9 119(2) . . ?
C8A_9 O6A_9 C35A_9 127.6(19) . . ?
C9A_9 O7A_9 C39A_9 118.8(16) . . ?
C11B_9 O1B_9 Te1B_9 121.1(11) . . ?
C12B_9 O2B_9 C19B_9 116.4(17) . . ?
C13B_9 O3B_9 C23B_9 119.5(17) . . ?
C16B_9 O4B_9 C27B_9 119(2) . . ?
C17B_9 O5B_9 C31B_9 123.1(18) . . ?
C8B_9 O6B_9 C35B_9 123.2(17) . . ?
C9B_9 O7B_9 C39B_9 118.8(16) . . ?
C18A_9 S1A_9 C7A_9 92.7(7) . . ?
C15A_9 S2A_9 C14A_9 93.6(7) . . ?
C18B_9 S1B_9 C7B_9 94.3(7) . . ?
C14B_9 S2B_9 C15B_9 92.1(7) . . ?
O1AB_9 Te1A_9 O2AB_9 76.8(4) . . ?
O1AB_9 Te1A_9 O1A_9 81.8(6) . . ?
O2AB_9 Te1A_9 O1A_9 153.6(6) . . ?
O1AB_9 Te1A_9 C10A_9 104.9(8) . . ?
O2AB_9 Te1A_9 C10A_9 85.8(7) . . ?
O1A_9 Te1A_9 C10A_9 85.0(6) . . ?
O1AB_9 Te1A_9 Te1B_9 40.5(2) . . ?
O2AB_9 Te1A_9 Te1B_9 36.4(3) . . ?
O1A_9 Te1A_9 Te1B_9 121.0(5) . . ?
C10A_9 Te1A_9 Te1B_9 97.3(6) . . ?
O2AB_9 Te1B_9 O1B_9 82.7(5) . . ?
O2AB_9 Te1B_9 O1AB_9 75.8(4) . . ?
O1B_9 Te1B_9 O1AB_9 155.9(6) . . ?
O2AB_9 Te1B_9 C10B_9 101.1(8) . . ?
O1B_9 Te1B_9 C10B_9 87.9(6) . . ?
O1AB_9 Te1B_9 C10B_9 85.6(7) . . ?
O2AB_9 Te1B_9 Te1A_9 39.5(3) . . ?
O1B_9 Te1B_9 Te1A_9 121.7(5) . . ?
O1AB_9 Te1B_9 Te1A_9 36.3(2) . . ?
C10B_9 Te1B_9 Te1A_9 94.9(6) . . ?
Te1A_9 O1AB_9 Te1B_9 103.2(4) . . ?
Te1B_9 O2AB_9 Te1A_9 104.1(5) . . ?
C6A_10 C1A_10 C18A_10 124.2(13) . . ?
C6A_10 C1A_10 C2A_10 118.9(13) . . ?
C18A_10 C1A_10 C2A_10 116.9(12) . . ?
C3A_10 C2A_10 C7A_10 127.2(13) . . ?
C3A_10 C2A_10 C1A_10 119.8(13) . . ?
C7A_10 C2A_10 C1A_10 112.4(12) . . ?
C10A_10 C3A_10 C2A_10 111.1(12) . . ?
C10A_10 C3A_10 C4A_10 126.8(12) . . ?
C2A_10 C3A_10 C4A_10 122.0(12) . . ?
C11A_10 C4A_10 C5A_10 115.6(12) . . ?
C11A_10 C4A_10 C3A_10 126.8(13) . . ?
C5A_10 C4A_10 C3A_10 115.2(12) . . ?
C14A_10 C5A_10 C6A_10 113.7(12) . . ?
C14A_10 C5A_10 C4A_10 124.9(12) . . ?
C6A_10 C5A_10 C4A_10 121.4(13) . . ?
C1A_10 C6A_10 C15A_10 120.1(14) . . ?
C1A_10 C6A_10 C5A_10 121.9(14) . . ?
C15A_10 C6A_10 C5A_10 115.7(13) . . ?
C8A_10 C7A_10 C2A_10 118.4(13) . . ?
C8A_10 C7A_10 S1A_10 130.4(13) . . ?
C2A_10 C7A_10 S1A_10 111.1(11) . . ?
O6A_10 C8A_10 C7A_10 128.2(18) . . ?
O6A_10 C8A_10 C9A_10 113.0(15) . . ?
C7A_10 C8A_10 C9A_10 117.4(14) . . ?
C10A_10 C9A_10 O7A_10 113.8(15) . . ?
C10A_10 C9A_10 C8A_10 120.4(14) . . ?
O7A_10 C9A_10 C8A_10 125.9(16) . . ?
C9A_10 C10A_10 C3A_10 125.2(13) . . ?
C9A_10 C10A_10 Te1A_10 117.1(11) . . ?
C3A_10 C10A_10 Te1A_10 116.6(11) . . ?
O1A_10 C11A_10 C4A_10 119.6(14) . . ?
O1A_10 C11A_10 C12A_10 119.4(14) . . ?
C4A_10 C11A_10 C12A_10 120.2(13) . . ?
O2A_10 C12A_10 C13A_10 120.0(15) . . ?
O2A_10 C12A_10 C11A_10 117.7(15) . . ?
C13A_10 C12A_10 C11A_10 121.9(14) . . ?
C14A_10 C13A_10 O3A_10 127.4(15) . . ?
C14A_10 C13A_10 C12A_10 119.3(14) . . ?
O3A_10 C13A_10 C12A_10 113.4(15) . . ?
C13A_10 C14A_10 C5A_10 117.5(13) . . ?
C13A_10 C14A_10 S2A_10 132.7(13) . . ?
C5A_10 C14A_10 S2A_10 108.9(11) . . ?
C6A_10 C15A_10 C16A_10 117.4(14) . . ?
C6A_10 C15A_10 S2A_10 108.9(11) . . ?
C16A_10 C15A_10 S2A_10 133.7(13) . . ?
C15A_10 C16A_10 O4A_10 117.2(19) . . ?
C15A_10 C16A_10 C17A_10 121.9(15) . . ?
O4A_10 C16A_10 C17A_10 119.2(19) . . ?
O5A_10 C17A_10 C16A_10 117.3(17) . . ?
O5A_10 C17A_10 C18A_10 123.2(18) . . ?
C16A_10 C17A_10 C18A_10 119.5(15) . . ?
C1A_10 C18A_10 C17A_10 116.3(14) . . ?
C1A_10 C18A_10 S1A_10 108.3(11) . . ?
C17A_10 C18A_10 S1A_10 135.2(13) . . ?
O2A_10 C19A_10 C20A_10 112.0(12) . . ?
O2A_10 C19A_10 H19A_10 109.2 . . ?
C20A_10 C19A_10 H19A_10 109.2 . . ?
O2A_10 C19A_10 H19B_10 109.2 . . ?
C20A_10 C19A_10 H19B_10 109.2 . . ?
H19A_10 C19A_10 H19B_10 107.9 . . ?
C19A_10 C20A_10 C21A_10 111.3(14) . . ?
C19A_10 C20A_10 H20A_10 109.4 . . ?
C21A_10 C20A_10 H20A_10 109.4 . . ?
C19A_10 C20A_10 H20B_10 109.4 . . ?
C21A_10 C20A_10 H20B_10 109.4 . . ?
H20A_10 C20A_10 H20B_10 108.0 . . ?
C22A_10 C21A_10 C20A_10 112.1(14) . . ?
C22A_10 C21A_10 H21A_10 109.2 . . ?
C20A_10 C21A_10 H21A_10 109.2 . . ?
C22A_10 C21A_10 H21B_10 109.2 . . ?
C20A_10 C21A_10 H21B_10 109.2 . . ?
H21A_10 C21A_10 H21B_10 107.9 . . ?
C21A_10 C22A_10 H22A_10 109.5 . . ?
C21A_10 C22A_10 H22B_10 109.5 . . ?
H22A_10 C22A_10 H22B_10 109.5 . . ?
C21A_10 C22A_10 H22C_10 109.5 . . ?
H22A_10 C22A_10 H22C_10 109.5 . . ?
H22B_10 C22A_10 H22C_10 109.5 . . ?
O3A_10 C23A_10 C24A_10 111.9(14) . . ?
O3A_10 C23A_10 H23A_10 109.2 . . ?
C24A_10 C23A_10 H23A_10 109.2 . . ?
O3A_10 C23A_10 H23B_10 109.2 . . ?
C24A_10 C23A_10 H23B_10 109.2 . . ?
H23A_10 C23A_10 H23B_10 107.9 . . ?
C23A_10 C24A_10 C25A_10 111(2) . . ?
C23A_10 C24A_10 H24A_10 109.3 . . ?
C25A_10 C24A_10 H24A_10 109.3 . . ?
C23A_10 C24A_10 H24B_10 109.3 . . ?
C25A_10 C24A_10 H24B_10 109.3 . . ?
H24A_10 C24A_10 H24B_10 108.0 . . ?
C24A_10 C25A_10 C26A_10 114(2) . . ?
C24A_10 C25A_10 H25A_10 108.8 . . ?
C26A_10 C25A_10 H25A_10 108.8 . . ?
C24A_10 C25A_10 H25B_10 108.8 . . ?
C26A_10 C25A_10 H25B_10 108.8 . . ?
H25A_10 C25A_10 H25B_10 107.7 . . ?
C25A_10 C26A_10 H26A_10 109.5 . . ?
C25A_10 C26A_10 H26B_10 109.5 . . ?
H26A_10 C26A_10 H26B_10 109.5 . . ?
C25A_10 C26A_10 H26C_10 109.5 . . ?
H26A_10 C26A_10 H26C_10 109.5 . . ?
H26B_10 C26A_10 H26C_10 109.5 . . ?
O4A_10 C27A_10 C28A_10 108.6(14) . . ?
O4A_10 C27A_10 H27A_10 110.0 . . ?
C28A_10 C27A_10 H27A_10 110.0 . . ?
O4A_10 C27A_10 H27B_10 110.0 . . ?
C28A_10 C27A_10 H27B_10 110.0 . . ?
H27A_10 C27A_10 H27B_10 108.4 . . ?
C29A_10 C28A_10 C27A_10 111(2) . . ?
C29A_10 C28A_10 H28A_10 109.5 . . ?
C27A_10 C28A_10 H28A_10 109.5 . . ?
C29A_10 C28A_10 H28B_10 109.5 . . ?
C27A_10 C28A_10 H28B_10 109.5 . . ?
H28A_10 C28A_10 H28B_10 108.1 . . ?
C28A_10 C29A_10 C30A_10 107(2) . . ?
C28A_10 C29A_10 H29A_10 110.3 . . ?
C30A_10 C29A_10 H29A_10 110.3 . . ?
C28A_10 C29A_10 H29B_10 110.3 . . ?
C30A_10 C29A_10 H29B_10 110.3 . . ?
H29A_10 C29A_10 H29B_10 108.5 . . ?
C29A_10 C30A_10 H30A_10 109.5 . . ?
C29A_10 C30A_10 H30B_10 109.5 . . ?
H30A_10 C30A_10 H30B_10 109.5 . . ?
C29A_10 C30A_10 H30C_10 109.5 . . ?
H30A_10 C30A_10 H30C_10 109.5 . . ?
H30B_10 C30A_10 H30C_10 109.5 . . ?
O5A_10 C31A_10 C32A_10 112.5(14) . . ?
O5A_10 C31A_10 H31A_10 109.1 . . ?
C32A_10 C31A_10 H31A_10 109.1 . . ?
O5A_10 C31A_10 H31B_10 109.1 . . ?
C32A_10 C31A_10 H31B_10 109.1 . . ?
H31A_10 C31A_10 H31B_10 107.8 . . ?
C31A_10 C32A_10 C33A_10 116(2) . . ?
C31A_10 C32A_10 H32A_10 108.3 . . ?
C33A_10 C32A_10 H32A_10 108.3 . . ?
C31A_10 C32A_10 H32B_10 108.3 . . ?
C33A_10 C32A_10 H32B_10 108.3 . . ?
H32A_10 C32A_10 H32B_10 107.4 . . ?
C32A_10 C33A_10 C34A_10 114(2) . . ?
C32A_10 C33A_10 H33A_10 108.8 . . ?
C34A_10 C33A_10 H33A_10 108.8 . . ?
C32A_10 C33A_10 H33B_10 108.8 . . ?
C34A_10 C33A_10 H33B_10 108.8 . . ?
H33A_10 C33A_10 H33B_10 107.7 . . ?
C33A_10 C34A_10 H34A_10 109.5 . . ?
C33A_10 C34A_10 H34B_10 109.5 . . ?
H34A_10 C34A_10 H34B_10 109.5 . . ?
C33A_10 C34A_10 H34C_10 109.5 . . ?
H34A_10 C34A_10 H34C_10 109.5 . . ?
H34B_10 C34A_10 H34C_10 109.5 . . ?
O6A_10 C35A_10 C36A_10 110.0(14) . . ?
O6A_10 C35A_10 H35A_10 109.7 . . ?
C36A_10 C35A_10 H35A_10 109.7 . . ?
O6A_10 C35A_10 H35B_10 109.7 . . ?
C36A_10 C35A_10 H35B_10 109.7 . . ?
H35A_10 C35A_10 H35B_10 108.2 . . ?
C37A_10 C36A_10 C35A_10 114(2) . . ?
C37A_10 C36A_10 H36A_10 108.8 . . ?
C35A_10 C36A_10 H36A_10 108.8 . . ?
C37A_10 C36A_10 H36B_10 108.8 . . ?
C35A_10 C36A_10 H36B_10 108.8 . . ?
H36A_10 C36A_10 H36B_10 107.7 . . ?
C36A_10 C37A_10 C38A_10 113(2) . . ?
C36A_10 C37A_10 H37A_10 109.0 . . ?
C38A_10 C37A_10 H37A_10 109.1 . . ?
C36A_10 C37A_10 H37B_10 109.1 . . ?
C38A_10 C37A_10 H37B_10 109.1 . . ?
H37A_10 C37A_10 H37B_10 107.8 . . ?
C37A_10 C38A_10 H38A_10 109.5 . . ?
C37A_10 C38A_10 H38B_10 109.5 . . ?
H38A_10 C38A_10 H38B_10 109.5 . . ?
C37A_10 C38A_10 H38C_10 109.5 . . ?
H38A_10 C38A_10 H38C_10 109.5 . . ?
H38B_10 C38A_10 H38C_10 109.5 . . ?
O7A_10 C39A_10 C40A_10 111.1(14) . . ?
O7A_10 C39A_10 H39A_10 109.4 . . ?
C40A_10 C39A_10 H39A_10 109.4 . . ?
O7A_10 C39A_10 H39B_10 109.4 . . ?
C40A_10 C39A_10 H39B_10 109.4 . . ?
H39A_10 C39A_10 H39B_10 108.0 . . ?
C39A_10 C40A_10 C41A_10 112.3(19) . . ?
C39A_10 C40A_10 H40A_10 109.1 . . ?
C41A_10 C40A_10 H40A_10 109.1 . . ?
C39A_10 C40A_10 H40B_10 109.1 . . ?
C41A_10 C40A_10 H40B_10 109.1 . . ?
H40A_10 C40A_10 H40B_10 107.9 . . ?
C40A_10 C41A_10 C42A_10 110.9(19) . . ?
C40A_10 C41A_10 H41A_10 109.5 . . ?
C42A_10 C41A_10 H41A_10 109.5 . . ?
C40A_10 C41A_10 H41B_10 109.5 . . ?
C42A_10 C41A_10 H41B_10 109.5 . . ?
H41A_10 C41A_10 H41B_10 108.1 . . ?
C41A_10 C42A_10 H42A_10 109.5 . . ?
C41A_10 C42A_10 H42B_10 109.5 . . ?
H42A_10 C42A_10 H42B_10 109.5 . . ?
C41A_10 C42A_10 H42C_10 109.5 . . ?
H42A_10 C42A_10 H42C_10 109.5 . . ?
H42B_10 C42A_10 H42C_10 109.5 . . ?
C6B_10 C1B_10 C2B_10 118.3(12) . . ?
C6B_10 C1B_10 C18B_10 125.5(12) . . ?
C2B_10 C1B_10 C18B_10 116.3(12) . . ?
C1B_10 C2B_10 C7B_10 113.2(11) . . ?
C1B_10 C2B_10 C3B_10 122.2(14) . . ?
C7B_10 C2B_10 C3B_10 124.4(12) . . ?
C10B_10 C3B_10 C2B_10 112.2(14) . . ?
C10B_10 C3B_10 C4B_10 126.9(14) . . ?
C2B_10 C3B_10 C4B_10 119.5(13) . . ?
C11B_10 C4B_10 C5B_10 115.9(13) . . ?
C11B_10 C4B_10 C3B_10 126.3(15) . . ?
C5B_10 C4B_10 C3B_10 117.0(13) . . ?
C14B_10 C5B_10 C4B_10 125.9(15) . . ?
C14B_10 C5B_10 C6B_10 112.4(13) . . ?
C4B_10 C5B_10 C6B_10 120.7(13) . . ?
C1B_10 C6B_10 C15B_10 121.7(10) . . ?
C1B_10 C6B_10 C5B_10 122.1(9) . . ?
C15B_10 C6B_10 C5B_10 116.0(11) . . ?
C8B_10 C7B_10 C2B_10 119.1(12) . . ?
C8B_10 C7B_10 S1B_10 131.2(8) . . ?
C2B_10 C7B_10 S1B_10 109.4(8) . . ?
O6B_10 C8B_10 C7B_10 120.3(14) . . ?
O6B_10 C8B_10 C9B_10 121.5(13) . . ?
C7B_10 C8B_10 C9B_10 118.2(13) . . ?
O7B_10 C9B_10 C10B_10 119.6(18) . . ?
O7B_10 C9B_10 C8B_10 121.6(18) . . ?
C10B_10 C9B_10 C8B_10 118.6(14) . . ?
C3B_10 C10B_10 C9B_10 123.8(13) . . ?
C3B_10 C10B_10 Te1B_10 117.5(11) . . ?
C9B_10 C10B_10 Te1B_10 118.6(11) . . ?
O1B_10 C11B_10 C4B_10 121.0(15) . . ?
O1B_10 C11B_10 C12B_10 118.8(14) . . ?
C4B_10 C11B_10 C12B_10 120.2(13) . . ?
O2B_10 C12B_10 C11B_10 119.2(16) . . ?
O2B_10 C12B_10 C13B_10 118.3(16) . . ?
C11B_10 C12B_10 C13B_10 121.8(14) . . ?
O3B_10 C13B_10 C14B_10 128.7(18) . . ?
O3B_10 C13B_10 C12B_10 112.9(17) . . ?
C14B_10 C13B_10 C12B_10 118.3(14) . . ?
C5B_10 C14B_10 C13B_10 117.3(13) . . ?
C5B_10 C14B_10 S2B_10 108.9(11) . . ?
C13B_10 C14B_10 S2B_10 133.7(13) . . ?
C6B_10 C15B_10 C16B_10 115.9(14) . . ?
C6B_10 C15B_10 S2B_10 109.5(11) . . ?
C16B_10 C15B_10 S2B_10 133.4(16) . . ?
C15B_10 C16B_10 O4B_10 120.9(19) . . ?
C15B_10 C16B_10 C17B_10 123.1(15) . . ?
O4B_10 C16B_10 C17B_10 115.8(19) . . ?
C16B_10 C17B_10 C18B_10 120.8(17) . . ?
C16B_10 C17B_10 O5B_10 106(2) . . ?
C18B_10 C17B_10 O5B_10 118(3) . . ?
C1B_10 C18B_10 C17B_10 111.7(15) . . ?
C1B_10 C18B_10 S1B_10 108.1(12) . . ?
C17B_10 C18B_10 S1B_10 136(2) . . ?
O2B_10 C19B_10 C20B_10 109.6(13) . . ?
O2B_10 C19B_10 H19C_10 109.7 . . ?
C20B_10 C19B_10 H19C_10 109.7 . . ?
O2B_10 C19B_10 H19D_10 109.7 . . ?
C20B_10 C19B_10 H19D_10 109.7 . . ?
H19C_10 C19B_10 H19D_10 108.2 . . ?
C21B_10 C20B_10 C19B_10 113.9(19) . . ?
C21B_10 C20B_10 H20C_10 108.8 . . ?
C19B_10 C20B_10 H20C_10 108.8 . . ?
C21B_10 C20B_10 H20D_10 108.8 . . ?
C19B_10 C20B_10 H20D_10 108.8 . . ?
H20C_10 C20B_10 H20D_10 107.7 . . ?
C20B_10 C21B_10 C22B_10 113(2) . . ?
C20B_10 C21B_10 H21C_10 109.0 . . ?
C22B_10 C21B_10 H21C_10 109.0 . . ?
C20B_10 C21B_10 H21D_10 109.0 . . ?
C22B_10 C21B_10 H21D_10 109.0 . . ?
H21C_10 C21B_10 H21D_10 107.8 . . ?
C21B_10 C22B_10 H22D_10 109.5 . . ?
C21B_10 C22B_10 H22E_10 109.5 . . ?
H22D_10 C22B_10 H22E_10 109.5 . . ?
C21B_10 C22B_10 H22F_10 109.5 . . ?
H22D_10 C22B_10 H22F_10 109.5 . . ?
H22E_10 C22B_10 H22F_10 109.5 . . ?
O3B_10 C23B_10 C24B_10 113.9(14) . . ?
O3B_10 C23B_10 H23C_10 108.8 . . ?
C24B_10 C23B_10 H23C_10 108.8 . . ?
O3B_10 C23B_10 H23D_10 108.8 . . ?
C24B_10 C23B_10 H23D_10 108.8 . . ?
H23C_10 C23B_10 H23D_10 107.7 . . ?
C23B_10 C24B_10 C25B_10 115(2) . . ?
C23B_10 C24B_10 H24C_10 108.6 . . ?
C25B_10 C24B_10 H24C_10 108.6 . . ?
C23B_10 C24B_10 H24D_10 108.6 . . ?
C25B_10 C24B_10 H24D_10 108.6 . . ?
H24C_10 C24B_10 H24D_10 107.5 . . ?
C24B_10 C25B_10 C26B_10 108(2) . . ?
C24B_10 C25B_10 H25C_10 110.0 . . ?
C26B_10 C25B_10 H25C_10 110.0 . . ?
C24B_10 C25B_10 H25D_10 110.0 . . ?
C26B_10 C25B_10 H25D_10 110.0 . . ?
H25C_10 C25B_10 H25D_10 108.4 . . ?
C25B_10 C26B_10 H26D_10 109.5 . . ?
C25B_10 C26B_10 H26E_10 109.5 . . ?
H26D_10 C26B_10 H26E_10 109.5 . . ?
C25B_10 C26B_10 H26F_10 109.5 . . ?
H26D_10 C26B_10 H26F_10 109.5 . . ?
H26E_10 C26B_10 H26F_10 109.5 . . ?
O4B_10 C27B_10 C28B_10 112.5(15) . . ?
O4B_10 C27B_10 H27C_10 109.1 . . ?
C28B_10 C27B_10 H27C_10 109.1 . . ?
O4B_10 C27B_10 H27D_10 109.1 . . ?
C28B_10 C27B_10 H27D_10 109.1 . . ?
H27C_10 C27B_10 H27D_10 107.8 . . ?
C27B_10 C28B_10 C29B_10 113(2) . . ?
C27B_10 C28B_10 H28C_10 109.1 . . ?
C29B_10 C28B_10 H28C_10 109.1 . . ?
C27B_10 C28B_10 H28D_10 109.1 . . ?
C29B_10 C28B_10 H28D_10 109.1 . . ?
H28C_10 C28B_10 H28D_10 107.8 . . ?
C28B_10 C29B_10 C30B_10 113(2) . . ?
C28B_10 C29B_10 H29C_10 109.0 . . ?
C30B_10 C29B_10 H29C_10 109.0 . . ?
C28B_10 C29B_10 H29D_10 109.0 . . ?
C30B_10 C29B_10 H29D_10 109.0 . . ?
H29C_10 C29B_10 H29D_10 107.8 . . ?
C29B_10 C30B_10 H30D_10 109.5 . . ?
C29B_10 C30B_10 H30E_10 109.5 . . ?
H30D_10 C30B_10 H30E_10 109.5 . . ?
C29B_10 C30B_10 H30F_10 109.5 . . ?
H30D_10 C30B_10 H30F_10 109.5 . . ?
H30E_10 C30B_10 H30F_10 109.5 . . ?
O5B_10 C31B_10 C32B_10 112.4(14) . . ?
O5B_10 C31B_10 H31C_10 109.1 . . ?
C32B_10 C31B_10 H31C_10 109.1 . . ?
O5B_10 C31B_10 H31D_10 109.1 . . ?
C32B_10 C31B_10 H31D_10 109.1 . . ?
H31C_10 C31B_10 H31D_10 107.9 . . ?
C31B_10 C32B_10 C33B_10 116.2(17) . . ?
C31B_10 C32B_10 H32C_10 108.2 . . ?
C33B_10 C32B_10 H32C_10 108.2 . . ?
C31B_10 C32B_10 H32D_10 108.2 . . ?
C33B_10 C32B_10 H32D_10 108.2 . . ?
H32C_10 C32B_10 H32D_10 107.4 . . ?
C32B_10 C33B_10 C34B_10 112.9(10) . . ?
C32B_10 C33B_10 H33C_10 109.0 . . ?
C34B_10 C33B_10 H33C_10 109.0 . . ?
C32B_10 C33B_10 H33D_10 109.0 . . ?
C34B_10 C33B_10 H33D_10 109.0 . . ?
H33C_10 C33B_10 H33D_10 107.8 . . ?
C33B_10 C34B_10 H34D_10 109.5 . . ?
C33B_10 C34B_10 H34E_10 109.5 . . ?
H34D_10 C34B_10 H34E_10 109.5 . . ?
C33B_10 C34B_10 H34F_10 109.5 . . ?
H34D_10 C34B_10 H34F_10 109.5 . . ?
H34E_10 C34B_10 H34F_10 109.5 . . ?
O6B_10 C35B_10 C36B_10 108.8(10) . . ?
O6B_10 C35B_10 H35C_10 109.9 . . ?
C36B_10 C35B_10 H35C_10 109.9 . . ?
O6B_10 C35B_10 H35D_10 109.9 . . ?
C36B_10 C35B_10 H35D_10 109.9 . . ?
H35C_10 C35B_10 H35D_10 108.3 . . ?
C37B_10 C36B_10 C35B_10 111.5(18) . . ?
C37B_10 C36B_10 H36C_10 109.3 . . ?
C35B_10 C36B_10 H36C_10 109.3 . . ?
C37B_10 C36B_10 H36D_10 109.3 . . ?
C35B_10 C36B_10 H36D_10 109.3 . . ?
H36C_10 C36B_10 H36D_10 108.0 . . ?
C36B_10 C37B_10 C38B_10 113(2) . . ?
C36B_10 C37B_10 H37C_10 109.0 . . ?
C38B_10 C37B_10 H37C_10 109.0 . . ?
C36B_10 C37B_10 H37D_10 109.0 . . ?
C38B_10 C37B_10 H37D_10 109.0 . . ?
H37C_10 C37B_10 H37D_10 107.8 . . ?
C37B_10 C38B_10 H38D_10 109.5 . . ?
C37B_10 C38B_10 H38E_10 109.5 . . ?
H38D_10 C38B_10 H38E_10 109.5 . . ?
C37B_10 C38B_10 H38F_10 109.5 . . ?
H38D_10 C38B_10 H38F_10 109.5 . . ?
H38E_10 C38B_10 H38F_10 109.5 . . ?
O7B_10 C39B_10 C40B_10 109.9(14) . . ?
O7B_10 C39B_10 H39C_10 109.7 . . ?
C40B_10 C39B_10 H39C_10 109.7 . . ?
O7B_10 C39B_10 H39D_10 109.7 . . ?
C40B_10 C39B_10 H39D_10 109.7 . . ?
H39C_10 C39B_10 H39D_10 108.2 . . ?
C41B_10 C40B_10 C39B_10 114(2) . . ?
C41B_10 C40B_10 H40C_10 108.9 . . ?
C39B_10 C40B_10 H40C_10 108.9 . . ?
C41B_10 C40B_10 H40D_10 108.9 . . ?
C39B_10 C40B_10 H40D_10 108.9 . . ?
H40C_10 C40B_10 H40D_10 107.7 . . ?
C40B_10 C41B_10 C42B_10 113(2) . . ?
C40B_10 C41B_10 H41C_10 109.0 . . ?
C42B_10 C41B_10 H41C_10 109.0 . . ?
C40B_10 C41B_10 H41D_10 109.0 . . ?
C42B_10 C41B_10 H41D_10 109.0 . . ?
H41C_10 C41B_10 H41D_10 107.8 . . ?
C41B_10 C42B_10 H42D_10 109.5 . . ?
C41B_10 C42B_10 H42E_10 109.5 . . ?
H42D_10 C42B_10 H42E_10 109.5 . . ?
C41B_10 C42B_10 H42F_10 109.5 . . ?
H42D_10 C42B_10 H42F_10 109.5 . . ?
H42E_10 C42B_10 H42F_10 109.5 . . ?
C11A_10 O1A_10 Te1A_10 121.1(12) . . ?
C12A_10 O2A_10 C19A_10 118.0(19) . . ?
C13A_10 O3A_10 C23A_10 121.9(18) . . ?
C16A_10 O4A_10 C27A_10 116(2) . . ?
C17A_10 O5A_10 C31A_10 116(2) . . ?
C8A_10 O6A_10 C35A_10 121(2) . . ?
C9A_10 O7A_10 C39A_10 120.6(18) . . ?
C11B_10 O1B_10 Te1B_10 120.6(15) . . ?
C12B_10 O2B_10 C19B_10 116(2) . . ?
C13B_10 O3B_10 C23B_10 112(2) . . ?
C16B_10 O4B_10 C27B_10 114(2) . . ?
C31B_10 O5B_10 C17B_10 131(3) . . ?
C8B_10 O6B_10 C35B_10 117.7(18) . . ?
C9B_10 O7B_10 C39B_10 122(2) . . ?
C7A_10 S1A_10 C18A_10 91.2(8) . . ?
C15A_10 S2A_10 C14A_10 92.4(8) . . ?
C18B_10 S1B_10 C7B_10 92.2(7) . . ?
C15B_10 S2B_10 C14B_10 91.5(8) . . ?
O1AB_10 Te1A_10 C10A_10 110.5(8) . . ?
O1AB_10 Te1A_10 O2AB_10 76.3(5) . . ?
C10A_10 Te1A_10 O2AB_10 85.9(8) . . ?
O1AB_10 Te1A_10 O1A_10 83.0(6) . . ?
C10A_10 Te1A_10 O1A_10 88.7(7) . . ?
O2AB_10 Te1A_10 O1A_10 155.2(7) . . ?
O1AB_10 Te1A_10 Te1B_10 40.6(4) . . ?
C10A_10 Te1A_10 Te1B_10 98.4(7) . . ?
O2AB_10 Te1A_10 Te1B_10 35.7(4) . . ?
O1A_10 Te1A_10 Te1B_10 122.0(5) . . ?
O2AB_10 Te1B_10 C10B_10 107.8(9) . . ?
O2AB_10 Te1B_10 O1B_10 83.8(7) . . ?
C10B_10 Te1B_10 O1B_10 90.5(7) . . ?
O2AB_10 Te1B_10 O1AB_10 76.6(5) . . ?
C10B_10 Te1B_10 O1AB_10 86.1(8) . . ?
O1B_10 Te1B_10 O1AB_10 157.9(7) . . ?
O2AB_10 Te1B_10 Te1A_10 39.9(4) . . ?
C10B_10 Te1B_10 Te1A_10 97.2(8) . . ?
O1B_10 Te1B_10 Te1A_10 122.8(6) . . ?
O1AB_10 Te1B_10 Te1A_10 36.7(4) . . ?
Te1A_10 O1AB_10 Te1B_10 102.7(6) . . ?
Te1B_10 O2AB_10 Te1A_10 104.3(6) . . ?

_refine_diff_density_max         1.929
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.126



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2STe-ox-Cl
_database_code_depnum_ccdc_archive 'CCDC 2064766'
loop_
_audit_author_name
_audit_author_address
'Shitao Wang' 'Lanzhou University'
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            2STe-ox-Cl
_chemical_name_systematic        2STe-ox-Cl
_chemical_formula_moiety         'C42 H54 Cl2 O7 S2 Te'
_chemical_formula_sum            'C42 H54 Cl2 O7 S2 Te'
_chemical_formula_weight         933.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8421(4)
_cell_length_b                   14.6373(6)
_cell_length_c                   16.1252(6)
_cell_angle_alpha                107.209(3)
_cell_angle_beta                 103.814(3)
_cell_angle_gamma                97.239(3)
_cell_volume                     2105.86(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9401
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.1430
_cell_measurement_theta_min      3.1910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21919
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.114
_diffrn_reflns_theta_min         3.234
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  67.00   1.00    0.10    --   42.80  37.00   0.00   39
  2  ω     82.00 119.00   1.00    0.10    --   42.80  37.00   0.00   37
  3  ω     71.00 107.00   1.00    0.10    --   42.80 134.00 -74.00   36
  4  ω     70.00 145.00   1.00    0.30    --  109.26 134.00 -74.00   75
  5  ω    126.00 168.00   1.00    0.30    --  109.26  45.00  60.00   42
  6  ω    149.00 175.00   1.00    0.30    --  109.26  15.00 -60.00   26
  7  ω     87.00 155.00   1.00    0.30    --  109.26  45.00  30.00   68
  8  ω    122.00 147.00   1.00    0.30    --  109.26 135.00 105.00   25
  9  ω     72.00  98.00   1.00    0.10    --   42.80 135.00 105.00   26
 10  ω     63.00  98.00   1.00    0.30    --  109.26  15.00 -60.00   35
 11  ω     36.00  92.00   1.00    0.30    --  109.26 -77.00 -60.00   56
 12  ω     65.00  91.00   1.00    0.30    --  109.26 -77.00   0.00   26
 13  ω     91.00 117.00   1.00    0.30    --  109.26-135.00  39.00   26
 14  ω     76.00 104.00   1.00    0.30    --  109.26-125.00 150.00   28
 15  ω     38.00  64.00   1.00    0.10    --   42.80-135.00  39.00   26
 16  ω     53.00 100.00   1.00    0.30    --  109.26 -94.00  30.00   47
 17  ω     39.00  68.00   1.00    0.30    --  109.26 -61.00  90.00   29
 18  ω     38.00  63.00   1.00    0.30    --  109.26 -61.00  60.00   25
 19  ω     36.00  68.00   1.00    0.30    --  109.26 -61.00  30.00   32
 20  ω     55.00  81.00   1.00    0.30    --  109.26 -77.00 -90.00   26
 21  ω     59.00  93.00   1.00    0.30    --  109.26 -94.00-150.00   34
 22  ω     79.00 114.00   1.00    0.30    --  109.26-134.00-141.00   35
 23  ω     49.00 101.00   1.00    0.30    --  109.26 -94.00-120.00   52
 24  ω     41.00  99.00   1.00    0.10    --   42.80-134.00-141.00   58
 25  ω    -32.00  -6.00   1.00    0.10    --   42.80 -19.00-120.00   26
 26  ω    -35.00  36.00   1.00    0.10    --   42.80 -37.00 -60.00   71
 27  ω     22.00 114.00   1.00    0.10    --   42.80  57.00 -90.00   92
 28  ω    -37.00  22.00   1.00    0.10    --   42.80 -19.00  30.00   59
 29  ω    -96.00 -69.00   1.00    0.10    --  -42.80 135.00 105.00   27
 30  ω    -65.00 -32.00   1.00    0.10    --  -42.80 135.00 105.00   33
 31  ω    -74.00 -33.00   1.00    0.30    -- -100.00  61.00 120.00   41
 32  ω    -52.00 -27.00   1.00    0.30    -- -100.00  45.00 120.00   25
 33  ω    -53.00 -24.00   1.00    0.30    -- -100.00  45.00  60.00   29
 34  ω    -54.00 -25.00   1.00    0.30    -- -100.00  45.00  30.00   29
 35  ω    -74.00 -26.00   1.00    0.30    -- -100.00  61.00 -30.00   48
 36  ω    -53.00 -25.00   1.00    0.30    -- -100.00  45.00 -90.00   28
 37  ω    -52.00 -27.00   1.00    0.30    -- -100.00  45.00-120.00   25
 38  ω    -83.00 -58.00   1.00    0.10    --  -42.80 134.00 -74.00   25
 39  ω   -118.00 -84.00   1.00    0.30    -- -100.00 134.00 -74.00   34
 40  ω   -118.00 -88.00   1.00    0.30    -- -100.00 135.00 105.00   30
 41  ω    -88.00 -26.00   1.00    0.30    -- -100.00 125.00 150.00   62
 42  ω   -174.00 -87.00   1.00    0.30    -- -100.00 -94.00 150.00   87
 43  ω   -135.00-103.00   1.00    0.30    -- -100.00 -94.00  60.00   32
 44  ω   -148.00 -81.00   1.00    0.30    -- -100.00-135.00  39.00   67
 45  ω   -113.00 -88.00   1.00    0.30    -- -100.00-125.00-120.00   25
 46  ω   -136.00-111.00   1.00    0.30    -- -100.00-134.00-141.00   25
 47  ω   -173.00-100.00   1.00    0.30    -- -100.00 -45.00 -90.00   73
 48  ω   -170.00-155.00   1.00    0.30    -- -100.00-125.00-120.00   15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0007555000
_diffrn_orient_matrix_UB_12      -0.0889538000
_diffrn_orient_matrix_UB_13      0.0324652000
_diffrn_orient_matrix_UB_21      0.0511354000
_diffrn_orient_matrix_UB_22      0.0692056000
_diffrn_orient_matrix_UB_23      0.0993793000
_diffrn_orient_matrix_UB_31      -0.1568107000
_diffrn_orient_matrix_UB_32      -0.0030001000
_diffrn_orient_matrix_UB_33      0.0005287000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6530
_reflns_number_total             8018
_reflns_odcompleteness_completeness 98.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         5.233
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.1093
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1427P)²+15.7969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2875
_refine_ls_wR_factor_ref         0.3028
_refine_special_details          ?
_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
 C29-C30 = C29A-C30A = C29A-C28A
 1.53 with sigma of 0.01
 C28-C30 = C28A-C30A
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C27 \\sim C28A \\sim C29A \\sim C30A \\sim C28 \\sim C29 \\sim C30: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
Uanis(C28A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C42) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C28A, C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H27c)=Sof(H27d)=Sof(C28A)=Sof(H28c)=Sof(H28d)=Sof(C29A)=Sof(H29c)=
 Sof(H29d)=Sof(C30A)=Sof(H30d)=Sof(H30e)=Sof(H30f)=1-FVAR(1)
 Sof(H27a)=Sof(H27b)=Sof(C28)=Sof(H28a)=Sof(H28b)=Sof(C29)=Sof(H29a)=Sof(H29b)=
 Sof(C30)=Sof(H30a)=Sof(H30b)=Sof(H30c)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C32(H32a,H32b), C36(H36a,H36b), C39(H39a,H39b), C33(H33a,H33b), C31(H31a,
 H31b), C37(H37a,H37b), C40(H40a,H40b), C19(H19a,H19b), C23(H23a,H23b),
 C41(H41a,H41b), C35(H35a,H35b), C25(H25a,H25b), C20(H20a,H20b), C21(H21a,H21b),
  C24(H24a,H24b), C27(H27a,H27b), C27(H27c,H27d), C28(H28a,H28b), C29(H29a,
 H29b), C28A(H28c,H28d), C29A(H29c,H29d)
6.b Idealised Me refined as rotating group:
 C34(H34a,H34b,H34c), C42(H42a,H42b,H42c), C38(H38a,H38b,H38c), C26(H26a,H26b,
 H26c), C22(H22a,H22b,H22c), C30(H30a,H30b,H30c), C30A(H30d,H30e,H30f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
S2 S 0.7130(3) 0.55445(19) 0.44399(18) 0.0626(6) Uani 1 1 d . . . . .
Cl1 Cl 0.4129(4) 0.2573(2) 0.65495(19) 0.0775(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5620(3) 0.0453(2) 0.4051(2) 0.0814(8) Uani 1 1 d . . . . .
S1 S 1.1483(3) 0.4941(2) 0.7709(2) 0.0736(7) Uani 1 1 d . . . . .
O4 O 1.2230(10) 0.6802(6) 0.7007(7) 0.086(2) Uani 1 1 d . . . . .
O3 O 1.0937(10) 0.3088(6) 0.8409(5) 0.079(2) Uani 1 1 d . . . . .
O7 O 0.3223(8) 0.2338(6) 0.3794(5) 0.0705(19) Uani 1 1 d . . . . .
C32 C 1.0214(14) 0.8419(8) 0.5028(8) 0.073(3) Uani 1 1 d . . . . .
H32A H 0.9641 0.8572 0.4527 0.088 Uiso 1 1 calc R . . . .
H32B H 1.1125 0.8342 0.4915 0.088 Uiso 1 1 calc R . . . .
O1 O 0.6562(8) 0.1565(6) 0.6046(6) 0.075(2) Uani 1 1 d . . . . .
O2 O 0.8526(11) 0.1603(6) 0.7555(6) 0.089(2) Uani 1 1 d . . . . .
O5 O 1.0410(8) 0.7171(5) 0.5678(6) 0.076(2) Uani 1 1 d . . . . .
C16 C 0.5448(11) 0.2735(7) 0.4909(7) 0.061(2) Uani 1 1 d . . . . .
C34 C 0.9131(13) 0.9615(8) 0.6019(9) 0.073(3) Uani 1 1 d . . . . .
H34A H 0.8717 0.9824 0.5521 0.109 Uiso 1 1 calc GR . . . .
H34B H 0.9349 1.0151 0.6579 0.109 Uiso 1 1 calc GR . . . .
H34C H 0.8463 0.9083 0.6028 0.109 Uiso 1 1 calc GR . . . .
C5 C 0.9009(12) 0.3911(7) 0.6641(7) 0.065(3) Uani 1 1 d . . . . .
C18 C 0.4936(11) 0.3776(8) 0.3968(6) 0.062(2) Uani 1 1 d . . . . .
C7 C 0.9301(12) 0.4738(7) 0.6361(7) 0.063(2) Uani 1 1 d . . . . .
C36 C 0.2969(14) 0.4449(9) 0.2077(8) 0.076(3) Uani 1 1 d . . . . .
H36A H 0.2852 0.3805 0.1640 0.091 Uiso 1 1 calc R . . . .
H36B H 0.2111 0.4465 0.2273 0.091 Uiso 1 1 calc R . . . .
C6 C 0.7742(12) 0.3197(7) 0.6168(7) 0.064(2) Uani 1 1 d . . . . .
C39 C 0.2893(12) 0.1767(9) 0.2822(7) 0.071(3) Uani 1 1 d . . . . .
H39A H 0.3046 0.1109 0.2747 0.086 Uiso 1 1 calc R . . . .
H39B H 0.3513 0.2074 0.2550 0.086 Uiso 1 1 calc R . . . .
C33 C 1.0484(12) 0.9285(7) 0.5906(8) 0.067(3) Uani 1 1 d . . . . .
H33A H 1.0914 0.9095 0.6420 0.081 Uiso 1 1 calc R . . . .
H33B H 1.1157 0.9827 0.5903 0.081 Uiso 1 1 calc R . . . .
C15 C 0.6780(12) 0.3327(7) 0.5438(8) 0.067(3) Uani 1 1 d . . . . .
C31 C 0.9463(12) 0.7459(8) 0.5041(8) 0.065(3) Uani 1 1 d . . . . .
H31A H 0.8594 0.7537 0.5213 0.078 Uiso 1 1 calc R . . . .
H31B H 0.9207 0.6965 0.4444 0.078 Uiso 1 1 calc R . . . .
C11 C 0.8613(11) 0.5673(7) 0.5365(7) 0.061(2) Uani 1 1 d . . . . .
C3 C 0.9923(13) 0.3103(8) 0.7704(8) 0.072(3) Uani 1 1 d . . . . .
C13 C 0.7095(11) 0.4164(7) 0.5167(6) 0.059(2) Uani 1 1 d . . . . .
C4 C 1.0071(13) 0.3898(8) 0.7354(7) 0.067(3) Uani 1 1 d . . . . .
C37 C 0.3122(16) 0.5205(10) 0.1619(9) 0.088(4) Uani 1 1 d . . . . .
H37A H 0.3974 0.5188 0.1418 0.106 Uiso 1 1 calc R . . . .
H37B H 0.3240 0.5851 0.2055 0.106 Uiso 1 1 calc R . . . .
C40 C 0.1376(14) 0.1732(11) 0.2376(8) 0.081(3) Uani 1 1 d . . . . .
H40A H 0.1277 0.2377 0.2356 0.098 Uiso 1 1 calc R . . . .
H40B H 0.0790 0.1561 0.2735 0.098 Uiso 1 1 calc R . . . .
C1 C 0.7621(12) 0.2392(7) 0.6509(8) 0.067(3) Uani 1 1 d . . . . .
C19 C 0.7352(18) 0.1488(14) 0.7924(11) 0.108(5) Uani 1 1 d . . . . .
H19A H 0.6495 0.1539 0.7509 0.130 Uiso 1 1 calc R . . . .
H19B H 0.7195 0.0836 0.7963 0.130 Uiso 1 1 calc R . . . .
C2 C 0.8647(14) 0.2396(8) 0.7241(8) 0.073(3) Uani 1 1 d . . . . .
C8 C 1.0569(11) 0.5389(7) 0.6857(7) 0.061(2) Uani 1 1 d . . . . .
C23 C 1.1795(18) 0.2367(12) 0.8176(12) 0.108(5) Uani 1 1 d . . . . .
H23A H 1.2210 0.2459 0.7710 0.129 Uiso 1 1 calc R . . . .
H23B H 1.1215 0.1710 0.7954 0.129 Uiso 1 1 calc R . . . .
C9 C 1.0896(12) 0.6202(8) 0.6591(8) 0.067(3) Uani 1 1 d . . . . .
C10 C 0.9938(11) 0.6348(7) 0.5866(8) 0.063(2) Uani 1 1 d . . . . .
C41 C 0.0833(15) 0.0994(13) 0.1413(9) 0.097(4) Uani 1 1 d . . . . .
H41A H 0.0853 0.0343 0.1442 0.116 Uiso 1 1 calc R . . . .
H41B H -0.0156 0.1011 0.1153 0.116 Uiso 1 1 calc R . . . .
C35 C 0.4243(13) 0.4612(9) 0.2890(8) 0.073(3) Uani 1 1 d . . . . .
H35A H 0.5100 0.4549 0.2699 0.088 Uiso 1 1 calc R . . . .
H35B H 0.4399 0.5264 0.3325 0.088 Uiso 1 1 calc R . . . .
C42 C 0.1694(18) 0.1174(15) 0.0786(11) 0.118(5) Uani 1 1 d . U . . .
H42A H 0.1244 0.0722 0.0182 0.177 Uiso 1 1 calc GR . . . .
H42B H 0.2648 0.1083 0.0999 0.177 Uiso 1 1 calc GR . . . .
H42C H 0.1733 0.1832 0.0783 0.177 Uiso 1 1 calc GR . . . .
C38 C 0.181(2) 0.5028(12) 0.0796(10) 0.110(5) Uani 1 1 d . . . . .
H38A H 0.1672 0.4382 0.0371 0.165 Uiso 1 1 calc GR . . . .
H38B H 0.1969 0.5503 0.0509 0.165 Uiso 1 1 calc GR . . . .
H38C H 0.0973 0.5088 0.0998 0.165 Uiso 1 1 calc GR . . . .
C25 C 1.398(2) 0.3381(17) 0.9319(15) 0.133(7) Uani 1 1 d . . . . .
H25A H 1.3534 0.3941 0.9404 0.159 Uiso 1 1 calc R . . . .
H25B H 1.4465 0.3367 0.8857 0.159 Uiso 1 1 calc R . . . .
C20 C 0.754(2) 0.2143(15) 0.8747(14) 0.121(6) Uani 1 1 d . . . . .
H20A H 0.6638 0.2100 0.8887 0.146 Uiso 1 1 calc R . . . .
H20B H 0.7814 0.2794 0.8724 0.146 Uiso 1 1 calc R . . . .
C21 C 0.874(3) 0.2012(18) 0.9561(15) 0.141(7) Uani 1 1 d . U . . .
H21A H 0.8445 0.1387 0.9630 0.169 Uiso 1 1 calc R . . . .
H21B H 0.9643 0.2021 0.9419 0.169 Uiso 1 1 calc R . . . .
C12 C 0.8373(11) 0.4865(7) 0.5656(7) 0.063(3) Uani 1 1 d . . . . .
C17 C 0.4569(11) 0.2932(7) 0.4224(7) 0.063(3) Uani 1 1 d . . . . .
C14 C 0.6266(11) 0.4397(7) 0.4488(7) 0.063(3) Uani 1 1 d . . . . .
C24 C 1.295(2) 0.2528(15) 0.9034(16) 0.140(8) Uani 1 1 d . . . . .
H24A H 1.2504 0.2541 0.9513 0.168 Uiso 1 1 calc R . . . .
H24B H 1.3413 0.1975 0.8946 0.168 Uiso 1 1 calc R . . . .
O6 O 0.3939(8) 0.3887(6) 0.3298(5) 0.0725(19) Uani 1 1 d . . . . .
C26 C 1.508(3) 0.348(2) 1.0209(18) 0.168(9) Uani 1 1 d . U . . .
H26A H 1.5887 0.3227 1.0081 0.252 Uiso 1 1 calc GR . . . .
H26B H 1.4648 0.3126 1.0526 0.252 Uiso 1 1 calc GR . . . .
H26C H 1.5393 0.4162 1.0579 0.252 Uiso 1 1 calc GR . . . .
C22 C 0.891(2) 0.2761(17) 1.0358(13) 0.138(7) Uani 1 1 d . . . . .
H22A H 0.9058 0.3377 1.0261 0.207 Uiso 1 1 calc GR . . . .
H22B H 0.9715 0.2742 1.0819 0.207 Uiso 1 1 calc GR . . . .
H22C H 0.8059 0.2685 1.0549 0.207 Uiso 1 1 calc GR . . . .
C27 C 1.224(2) 0.7675(15) 0.7629(14) 0.130(4) Uani 1 1 d . U . . .
H27A H 1.1742 0.7562 0.8053 0.155 Uiso 0.45(2) 1 calc R . P A 1
H27B H 1.1759 0.8076 0.7324 0.155 Uiso 0.45(2) 1 calc R . P A 1
H27C H 1.2067 0.7571 0.8165 0.155 Uiso 0.55(2) 1 calc R . P A 2
H27D H 1.1494 0.7972 0.7373 0.155 Uiso 0.55(2) 1 calc R . P A 2
C28 C 1.381(6) 0.820(3) 0.814(3) 0.128(5) Uani 0.45(2) 1 d D U P A 1
H28A H 1.4274 0.7760 0.8403 0.154 Uiso 0.45(2) 1 calc R . P A 1
H28B H 1.4275 0.8297 0.7697 0.154 Uiso 0.45(2) 1 calc R . P A 1
C29 C 1.406(5) 0.914(3) 0.886(3) 0.131(5) Uani 0.45(2) 1 d D U P A 1
H29A H 1.5085 0.9396 0.9108 0.158 Uiso 0.45(2) 1 calc R . P A 1
H29B H 1.3702 0.9033 0.9340 0.158 Uiso 0.45(2) 1 calc R . P A 1
C30 C 1.336(5) 0.990(3) 0.854(3) 0.135(6) Uani 0.45(2) 1 d D U P A 1
H30A H 1.3662 0.9974 0.8038 0.203 Uiso 0.45(2) 1 calc GR . P A 1
H30B H 1.3632 1.0510 0.9029 0.203 Uiso 0.45(2) 1 calc GR . P A 1
H30C H 1.2335 0.9678 0.8353 0.203 Uiso 0.45(2) 1 calc GR . P A 1
C28A C 1.368(5) 0.833(2) 0.788(3) 0.129(5) Uani 0.55(2) 1 d D U P A 2
H28C H 1.3916 0.8378 0.7338 0.155 Uiso 0.55(2) 1 calc R . P A 2
H28D H 1.4419 0.8097 0.8220 0.155 Uiso 0.55(2) 1 calc R . P A 2
C29A C 1.347(3) 0.931(2) 0.845(3) 0.132(5) Uani 0.55(2) 1 d D U P A 2
H29C H 1.3294 0.9252 0.9001 0.158 Uiso 0.55(2) 1 calc R . P A 2
H29D H 1.2654 0.9488 0.8116 0.158 Uiso 0.55(2) 1 calc R . P A 2
C30A C 1.482(4) 1.010(2) 0.869(3) 0.136(6) Uani 0.55(2) 1 d D U P A 2
H30D H 1.4619 1.0531 0.8354 0.205 Uiso 0.55(2) 1 calc GR . P A 2
H30E H 1.5580 0.9798 0.8548 0.205 Uiso 0.55(2) 1 calc GR . P A 2
H30F H 1.5091 1.0465 0.9331 0.205 Uiso 0.55(2) 1 calc GR . P A 2
Te1 Te 0.47528(7) 0.15078(4) 0.52598(5) 0.0653(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S2 C11 1.765(12) . ?
S2 C14 1.817(10) . ?
Cl1 Te1 2.463(3) . ?
Cl2 Te1 2.502(3) . ?
S1 C4 1.777(12) . ?
S1 C8 1.794(11) . ?
O4 C9 1.373(14) . ?
O4 C27 1.37(2) . ?
O3 C3 1.329(15) . ?
O3 C23 1.453(16) . ?
O7 C39 1.475(12) . ?
O7 C17 1.381(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.535(16) . ?
C32 C31 1.512(14) . ?
O1 C1 1.372(12) . ?
O1 Te1 1.899(7) . ?
O2 C19 1.434(18) . ?
O2 C2 1.400(14) . ?
O5 C31 1.413(14) . ?
O5 C10 1.379(12) . ?
C16 C15 1.393(15) . ?
C16 C17 1.358(16) . ?
C16 Te1 2.120(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C33 1.506(16) . ?
C5 C7 1.431(15) . ?
C5 C6 1.406(15) . ?
C5 C4 1.364(16) . ?
C18 C17 1.445(15) . ?
C18 C14 1.403(15) . ?
C18 O6 1.339(13) . ?
C7 C8 1.370(15) . ?
C7 C12 1.354(16) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.512(18) . ?
C36 C35 1.518(17) . ?
C6 C15 1.402(17) . ?
C6 C1 1.444(15) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.481(17) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C15 C13 1.439(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C11 C10 1.425(14) . ?
C11 C12 1.410(15) . ?
C3 C4 1.442(16) . ?
C3 C2 1.405(17) . ?
C13 C12 1.406(14) . ?
C13 C14 1.359(16) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.55(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.526(18) . ?
C1 C2 1.355(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.34(2) . ?
C8 C9 1.406(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.50(2) . ?
C9 C10 1.405(16) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.52(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 O6 1.440(14) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.39(3) . ?
C25 C26 1.53(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.62(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.38(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C27 C28 1.54(6) . ?
C27 C28A 1.50(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.46(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.528(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29A 1.524(10) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.528(10) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?

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
C11 S2 C14 91.8(5) . . ?
C4 S1 C8 92.0(5) . . ?
C27 O4 C9 114.0(11) . . ?
C3 O3 C23 114.0(10) . . ?
C17 O7 C39 117.6(8) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C31 C32 C33 114.2(9) . . ?
C1 O1 Te1 125.6(7) . . ?
C2 O2 C19 115.1(11) . . ?
C10 O5 C31 119.3(8) . . ?
C15 C16 Te1 116.7(8) . . ?
C17 C16 C15 123.6(10) . . ?
C17 C16 Te1 119.6(7) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
C6 C5 C7 119.9(11) . . ?
C4 C5 C7 113.6(10) . . ?
C4 C5 C6 126.5(10) . . ?
C14 C18 C17 115.3(10) . . ?
O6 C18 C17 116.1(10) . . ?
O6 C18 C14 128.6(11) . . ?
C8 C7 C5 115.6(10) . . ?
C12 C7 C5 121.7(10) . . ?
C12 C7 C8 122.7(10) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C37 C36 C35 113.1(11) . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C5 C6 C1 113.5(10) . . ?
C15 C6 C5 118.4(10) . . ?
C15 C6 C1 128.1(10) . . ?
O7 C39 H39A 110.1 . . ?
O7 C39 H39B 110.1 . . ?
O7 C39 C40 108.1(9) . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C34 C33 C32 112.4(10) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C16 C15 C6 127.7(10) . . ?
C16 C15 C13 111.5(11) . . ?
C6 C15 C13 120.8(10) . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
O5 C31 C32 107.9(9) . . ?
O5 C31 H31A 110.1 . . ?
O5 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
C10 C11 S2 137.5(8) . . ?
C12 C11 S2 108.1(8) . . ?
C12 C11 C10 114.4(10) . . ?
O3 C3 C4 120.4(10) . . ?
O3 C3 C2 125.7(11) . . ?
C2 C3 C4 113.9(11) . . ?
C12 C13 C15 119.2(10) . . ?
C14 C13 C15 127.5(10) . . ?
C14 C13 C12 113.2(10) . . ?
C5 C4 S1 110.3(8) . . ?
C5 C4 C3 119.6(11) . . ?
C3 C4 S1 130.0(9) . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C36 C37 C38 112.1(12) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C39 C40 C41 112.5(11) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
O1 C1 C6 120.9(11) . . ?
C2 C1 O1 118.6(10) . . ?
C2 C1 C6 120.1(10) . . ?
O2 C19 H19A 108.7 . . ?
O2 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 O2 114.3(14) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
O2 C2 C3 114.1(11) . . ?
C1 C2 O2 119.5(11) . . ?
C1 C2 C3 126.3(11) . . ?
C7 C8 S1 108.5(8) . . ?
C7 C8 C9 116.9(10) . . ?
C9 C8 S1 134.5(9) . . ?
O3 C23 H23A 110.6 . . ?
O3 C23 H23B 110.6 . . ?
O3 C23 C24 105.9(13) . . ?
H23A C23 H23B 108.7 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
O4 C9 C8 118.0(10) . . ?
O4 C9 C10 120.8(9) . . ?
C10 C9 C8 121.0(10) . . ?
O5 C10 C11 124.0(10) . . ?
O5 C10 C9 114.4(9) . . ?
C9 C10 C11 121.5(9) . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 C40 114.0(13) . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O6 C35 C36 108.0(10) . . ?
O6 C35 H35A 110.1 . . ?
O6 C35 H35B 110.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C24 C25 C26 110(2) . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
C19 C20 C21 114.9(17) . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C20 109.5(18) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C7 C12 C11 123.5(10) . . ?
C7 C12 C13 119.9(10) . . ?
C13 C12 C11 116.6(11) . . ?
O7 C17 C18 118.2(10) . . ?
C16 C17 O7 118.6(9) . . ?
C16 C17 C18 123.0(9) . . ?
C18 C14 S2 130.6(9) . . ?
C13 C14 S2 110.4(7) . . ?
C13 C14 C18 119.0(10) . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C25 C24 C23 115(2) . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C18 O6 C35 121.5(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C27 H27A 110.1 . . ?
O4 C27 H27B 110.1 . . ?
O4 C27 H27C 110.1 . . ?
O4 C27 H27D 110.1 . . ?
O4 C27 C28 108(2) . . ?
O4 C27 C28A 108.1(18) . . ?
H27A C27 H27B 108.4 . . ?
H27C C27 H27D 108.4 . . ?
C28 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
C28A C27 H27C 110.1 . . ?
C28A C27 H27D 110.1 . . ?
C27 C28 H28A 108.0 . . ?
C27 C28 H28B 108.0 . . ?
H28A C28 H28B 107.2 . . ?
C29 C28 C27 117(3) . . ?
C29 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C28 C29 C30 114(3) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28A H28C 111.2 . . ?
C27 C28A H28D 111.2 . . ?
C27 C28A C29A 103(3) . . ?
H28C C28A H28D 109.1 . . ?
C29A C28A H28C 111.2 . . ?
C29A C28A H28D 111.2 . . ?
C28A C29A H29C 109.7 . . ?
C28A C29A H29D 109.7 . . ?
C28A C29A C30A 109.9(10) . . ?
H29C C29A H29D 108.2 . . ?
C30A C29A H29C 109.7 . . ?
C30A C29A H29D 109.7 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Cl1 Te1 Cl2 174.52(11) . . ?
O1 Te1 Cl1 90.1(3) . . ?
O1 Te1 Cl2 84.5(3) . . ?
O1 Te1 C16 95.5(4) . . ?
C16 Te1 Cl1 90.6(3) . . ?
C16 Te1 Cl2 89.3(3) . . ?

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
S2 C11 C10 O5 -1.4(17) . . . . ?
S2 C11 C10 C9 -179.8(9) . . . . ?
S2 C11 C12 C7 -179.4(8) . . . . ?
S2 C11 C12 C13 1.1(11) . . . . ?
S1 C8 C9 O4 4.5(17) . . . . ?
S1 C8 C9 C10 178.8(9) . . . . ?
O4 C9 C10 O5 -5.3(15) . . . . ?
O4 C9 C10 C11 173.3(9) . . . . ?
O4 C27 C28 C29 -178(3) . . . . ?
O4 C27 C28A C29A 172(3) . . . . ?
O3 C3 C4 S1 1.0(16) . . . . ?
O3 C3 C4 C5 -178.7(10) . . . . ?
O3 C3 C2 O2 -3.0(16) . . . . ?
O3 C3 C2 C1 -178.5(11) . . . . ?
O3 C23 C24 C25 -71(2) . . . . ?
O7 C39 C40 C41 -168.5(11) . . . . ?
O1 C1 C2 O2 -6.2(16) . . . . ?
O1 C1 C2 C3 169.0(10) . . . . ?
O2 C19 C20 C21 -70(2) . . . . ?
C16 C15 C13 C12 177.2(9) . . . . ?
C16 C15 C13 C14 -0.4(15) . . . . ?
C5 C7 C8 S1 1.4(11) . . . . ?
C5 C7 C8 C9 179.1(9) . . . . ?
C5 C7 C12 C11 179.3(9) . . . . ?
C5 C7 C12 C13 -1.1(15) . . . . ?
C5 C6 C15 C16 -177.0(10) . . . . ?
C5 C6 C15 C13 1.2(14) . . . . ?
C5 C6 C1 O1 -170.2(9) . . . . ?
C5 C6 C1 C2 2.5(15) . . . . ?
C7 C5 C6 C15 -1.1(14) . . . . ?
C7 C5 C6 C1 178.0(9) . . . . ?
C7 C5 C4 S1 0.6(11) . . . . ?
C7 C5 C4 C3 -179.7(9) . . . . ?
C7 C8 C9 O4 -172.5(9) . . . . ?
C7 C8 C9 C10 1.9(15) . . . . ?
C36 C35 O6 C18 172.2(9) . . . . ?
C6 C5 C7 C8 -179.3(9) . . . . ?
C6 C5 C7 C12 1.1(15) . . . . ?
C6 C5 C4 S1 178.4(8) . . . . ?
C6 C5 C4 C3 -1.8(17) . . . . ?
C6 C15 C13 C12 -1.2(14) . . . . ?
C6 C15 C13 C14 -178.9(10) . . . . ?
C6 C1 C2 O2 -179.1(10) . . . . ?
C6 C1 C2 C3 -3.8(18) . . . . ?
C39 O7 C17 C16 -116.6(11) . . . . ?
C39 O7 C17 C18 67.8(12) . . . . ?
C39 C40 C41 C42 -57.5(18) . . . . ?
C33 C32 C31 O5 -67.6(12) . . . . ?
C15 C16 C17 O7 -174.7(9) . . . . ?
C15 C16 C17 C18 0.7(16) . . . . ?
C15 C6 C1 O1 8.7(17) . . . . ?
C15 C6 C1 C2 -178.6(10) . . . . ?
C15 C13 C12 C7 1.2(14) . . . . ?
C15 C13 C12 C11 -179.3(9) . . . . ?
C15 C13 C14 S2 178.6(8) . . . . ?
C15 C13 C14 C18 0.1(15) . . . . ?
C31 C32 C33 C34 -72.3(13) . . . . ?
C31 O5 C10 C11 9.6(15) . . . . ?
C31 O5 C10 C9 -171.9(9) . . . . ?
C11 S2 C14 C18 178.1(9) . . . . ?
C11 S2 C14 C13 -0.2(7) . . . . ?
C3 O3 C23 C24 174.8(14) . . . . ?
C4 S1 C8 C7 -0.9(8) . . . . ?
C4 S1 C8 C9 -178.0(11) . . . . ?
C4 C5 C7 C8 -1.3(13) . . . . ?
C4 C5 C7 C12 179.1(9) . . . . ?
C4 C5 C6 C15 -178.8(10) . . . . ?
C4 C5 C6 C1 0.2(15) . . . . ?
C4 C3 C2 O2 177.6(9) . . . . ?
C4 C3 C2 C1 2.1(17) . . . . ?
C37 C36 C35 O6 176.7(10) . . . . ?
C1 O1 Te1 Cl1 -64.2(9) . . . . ?
C1 O1 Te1 Cl2 115.2(9) . . . . ?
C1 O1 Te1 C16 26.4(9) . . . . ?
C1 C6 C15 C16 4.1(18) . . . . ?
C1 C6 C15 C13 -177.7(10) . . . . ?
C19 O2 C2 C3 117.6(12) . . . . ?
C19 O2 C2 C1 -66.6(15) . . . . ?
C19 C20 C21 C22 176.1(19) . . . . ?
C2 O2 C19 C20 -74.2(18) . . . . ?
C2 C3 C4 S1 -179.6(9) . . . . ?
C2 C3 C4 C5 0.7(15) . . . . ?
C8 S1 C4 C5 0.2(8) . . . . ?
C8 S1 C4 C3 -179.6(11) . . . . ?
C8 C7 C12 C11 -0.2(16) . . . . ?
C8 C7 C12 C13 179.3(9) . . . . ?
C8 C9 C10 O5 -179.5(9) . . . . ?
C8 C9 C10 C11 -0.9(16) . . . . ?
C23 O3 C3 C4 -107.1(13) . . . . ?
C23 O3 C3 C2 73.5(15) . . . . ?
C9 O4 C27 C28 172(2) . . . . ?
C9 O4 C27 C28A -168(2) . . . . ?
C10 O5 C31 C32 175.4(9) . . . . ?
C10 C11 C12 C7 1.1(14) . . . . ?
C10 C11 C12 C13 -178.4(8) . . . . ?
C35 C36 C37 C38 -179.7(11) . . . . ?
C12 C7 C8 S1 -179.1(8) . . . . ?
C12 C7 C8 C9 -1.4(15) . . . . ?
C12 C11 C10 O5 177.8(9) . . . . ?
C12 C11 C10 C9 -0.6(14) . . . . ?
C12 C13 C14 S2 0.8(10) . . . . ?
C12 C13 C14 C18 -177.7(8) . . . . ?
C17 O7 C39 C40 -143.5(11) . . . . ?
C17 C16 C15 C6 178.4(10) . . . . ?
C17 C16 C15 C13 0.1(14) . . . . ?
C17 C18 C14 S2 -177.6(7) . . . . ?
C17 C18 C14 C13 0.6(13) . . . . ?
C17 C18 O6 C35 -171.0(9) . . . . ?
C14 S2 C11 C10 178.8(11) . . . . ?
C14 S2 C11 C12 -0.5(7) . . . . ?
C14 C18 C17 O7 174.4(8) . . . . ?
C14 C18 C17 C16 -1.0(14) . . . . ?
C14 C18 O6 C35 12.5(15) . . . . ?
C14 C13 C12 C7 179.2(9) . . . . ?
C14 C13 C12 C11 -1.3(13) . . . . ?
O6 C18 C17 O7 -2.6(13) . . . . ?
O6 C18 C17 C16 -178.0(9) . . . . ?
O6 C18 C14 S2 -1.1(15) . . . . ?
O6 C18 C14 C13 177.2(9) . . . . ?
C26 C25 C24 C23 178.6(18) . . . . ?
C27 O4 C9 C8 -105.1(15) . . . . ?
C27 O4 C9 C10 80.5(16) . . . . ?
C27 C28 C29 C30 -57(6) . . . . ?
C27 C28A C29A C30A -175(3) . . . . ?
Te1 O1 C1 C6 -27.2(14) . . . . ?
Te1 O1 C1 C2 160.0(8) . . . . ?
Te1 C16 C15 C6 1.7(14) . . . . ?
Te1 C16 C15 C13 -176.7(6) . . . . ?
Te1 C16 C17 O7 2.0(12) . . . . ?
Te1 C16 C17 C18 177.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.098
_oxdiff_exptl_absorpt_empirical_full_min 0.295
