#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:28:20 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267142 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707393.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707393
loop_
_publ_author_name
'Long, Jérôme'
'Tolpygin, Aleksei O.'
'Lyubov, Dmitry M.'
'Rad'kova, Natalia Yu'
'Cherkasov, Anton V.'
'Nelyubina, Yulia V.'
'Guari, Yannick'
'Larionova, Joulia'
'Trifonov, Alexander A.'
_publ_section_title
;
 High magnetization reversal barriers in luminescent dysprosium octahedral
 and pentagonal bipyramidal single-molecule magnets based on fluorinated
 alkoxide ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8487
_journal_page_last               8496
_journal_paper_doi               10.1039/d1dt01319j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C44 H40 Dy F18 O7, 2.5(C4 H8 O), C24 H19 B'
_chemical_formula_sum            'C78 H79 B Dy F18 O9.5'
_chemical_formula_weight         1683.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-03-19 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.820(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9539(13)
_cell_length_b                   24.207(2)
_cell_length_c                   23.410(2)
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      2.29
_cell_volume                     7331.9(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1365
_diffrn_reflns_av_unetI/netI     0.1377
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47737
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.574
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0837 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.8303.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       plate
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.00048(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         14392
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0611
_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)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7855
_reflns_number_total             14392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01319j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7707391--7707393.cif.'
_cod_original_cell_volume        7331.8(12)
_cod_original_formula_sum        'C78 H79 B Dy F18 O9.50'
_cod_database_code               7707393
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.946
_shelx_estimated_absorpt_t_min   0.729
_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
2. Restrained distances
 C53-C54_$1
 2.4 with sigma of 0.02
 C11S-C9S
 2.2 with sigma of 0.02
 C27S-C25S
 2.2 with sigma of 0.02
 C26S-C25S
 1.4 with sigma of 0.02
 C25S-C28S
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5S) \\sim Ueq, Uanis(C5S') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4S) \\sim Ueq, Uanis(C4S') \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C2S')
\\sim Ueq, Uanis(C1S') \\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C3S') \\sim Ueq, Uanis(C3S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26X) \\sim Ueq, Uanis(C28X) \\sim Ueq, Uanis(C25X) \\sim Ueq,
Uanis(C27X) \\sim Ueq, Uanis(O6X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6S) \\sim Ueq, Uanis(C6S') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16S) \\sim Ueq, Uanis(C16X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18X) \\sim Ueq, Uanis(C18S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C20X) \\sim Ueq, Uanis(C20S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C19S) \\sim Ueq, Uanis(C19X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9S') \\sim Ueq, Uanis(C9S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11S) \\sim Ueq, Uanis(C11X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C10X) \\sim Ueq, Uanis(C10S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C17X) \\sim Ueq, Uanis(C17S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14X) \\sim Ueq, Uanis(C15X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6S) = Uanis(C6S')
Uanis(C5S) = Uanis(C5S')
Uanis(C1S') = Uanis(C1S)
Uanis(C2S) = Uanis(C2S')
Uanis(C4S) = Uanis(C4S')
Uanis(C3S) = Uanis(C3S')
Uanis(C15X) = Uanis(C15S)
Uanis(C14X) = Uanis(C14S)
Uanis(C13S) = Uanis(C13X)
Uanis(C16S) = Uanis(C16X)
Uanis(C18S) = Uanis(C18X)
Uanis(C17S) = Uanis(C17X)
Uanis(C19S) = Uanis(C19X)
Uanis(C20S) = Uanis(C20X)
Uanis(C11X) = Uanis(C11S)
Uanis(C12X) = Uanis(C12S)
Uanis(C10X) = Uanis(C10S)
Uanis(C9S') = Uanis(C9S)
Uanis(O6X) = Uanis(O6S')
Uanis(C25X) = Uanis(C25S)
Uanis(C26S) = Uanis(C26X)
Uanis(C27X) = Uanis(C27S)
Uanis(C28S) = Uanis(C28X)
4. Others
 Sof(H7SC)=Sof(H7SD)=Sof(C5S')=Sof(H5SC)=Sof(H5SD)=Sof(C6S')=Sof(H6SC)=
 Sof(H6SD)=1-FVAR(1)
 Sof(H7SA)=Sof(H7SB)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=
 FVAR(1)
 Sof(C1S')=Sof(H1SA)=Sof(H1SB)=Sof(C2S')=Sof(H2SA)=Sof(H2SB)=Sof(C3S')=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S')=Sof(H4SA)=Sof(H4SB)=1-FVAR(2)
 Sof(C1S)=Sof(H1SC)=Sof(H1SD)=Sof(C2S)=Sof(H2SC)=Sof(H2SD)=Sof(C3S)=Sof(H3SC)=
 Sof(H3SD)=Sof(C4S)=Sof(H4SC)=Sof(H4SD)=FVAR(2)
 Sof(C13X)=Sof(H13C)=Sof(H13D)=Sof(C14X)=Sof(H14C)=Sof(H14D)=Sof(C15X)=
 Sof(H15C)=Sof(H15D)=Sof(C16X)=Sof(H16C)=Sof(H16D)=1-FVAR(3)
 Sof(C13S)=Sof(H13A)=Sof(H13B)=Sof(C14S)=Sof(H14A)=Sof(H14B)=Sof(C15S)=
 Sof(H15A)=Sof(H15B)=Sof(C16S)=Sof(H16A)=Sof(H16B)=FVAR(3)
 Sof(C17X)=Sof(H17C)=Sof(H17D)=Sof(C18X)=Sof(H18C)=Sof(H18D)=Sof(C19X)=
 Sof(H19C)=Sof(H19D)=Sof(C20X)=Sof(H20C)=Sof(H20D)=1-FVAR(4)
 Sof(C17S)=Sof(H17A)=Sof(H17B)=Sof(C18S)=Sof(H18A)=Sof(H18B)=Sof(C19S)=
 Sof(H19A)=Sof(H19B)=Sof(C20S)=Sof(H20A)=Sof(H20B)=FVAR(4)
 Sof(C9S')=Sof(H9SC)=Sof(H9SD)=Sof(C10X)=Sof(H10C)=Sof(H10D)=Sof(C11X)=
 Sof(H11C)=Sof(H11D)=Sof(C12X)=Sof(H12C)=Sof(H12D)=1-FVAR(5)
 Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(C10S)=Sof(H10A)=Sof(H10B)=Sof(C11S)=
 Sof(H11A)=Sof(H11B)=Sof(C12S)=Sof(H12A)=Sof(H12B)=FVAR(5)
 Sof(O6S')=Sof(C25S)=Sof(H25C)=Sof(H25D)=Sof(C26S)=Sof(H26C)=Sof(H26D)=
 Sof(C27S)=Sof(H27C)=Sof(H27D)=Sof(C28S)=Sof(H28C)=Sof(H28D)=1-FVAR(6)
 Sof(O6X)=Sof(C25X)=Sof(H25A)=Sof(H25B)=Sof(C26X)=Sof(H26A)=Sof(H26B)=
 Sof(C27X)=Sof(H27A)=Sof(H27B)=Sof(C28X)=Sof(H28A)=Sof(H28B)=FVAR(6)
 Fixed Sof: O7S(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C7S(H7SA,H7SB), C7S(H7SC,H7SD), C8S(H8SA,H8SB), C1S'(H1SA,H1SB), C2S'(H2SA,
 H2SB), C3S'(H3SA,H3SB), C4S'(H4SA,H4SB), C5S(H5SA,H5SB), C6S(H6SA,H6SB),
 C9S(H9SA,H9SB), C10S(H10A,H10B), C11S(H11A,H11B), C12S(H12A,H12B), C13S(H13A,
 H13B), C14S(H14A,H14B), C15S(H15A,H15B), C16S(H16A,H16B), C17S(H17A,H17B),
 C18S(H18A,H18B), C19S(H19A,H19B), C20S(H20A,H20B), C1S(H1SC,H1SD), C2S(H2SC,
 H2SD), C3S(H3SC,H3SD), C4S(H4SC,H4SD), C5S'(H5SC,H5SD), C6S'(H6SC,H6SD),
 C9S'(H9SC,H9SD), C10X(H10C,H10D), C11X(H11C,H11D), C12X(H12C,H12D), C13X(H13C,
 H13D), C14X(H14C,H14D), C15X(H15C,H15D), C16X(H16C,H16D), C17X(H17C,H17D),
 C18X(H18C,H18D), C19X(H19C,H19D), C20X(H20C,H20D), C21S(H21A,H21B), C22S(H22A,
 H22B), C23S(H23A,H23B), C24S(H24A,H24B), C25X(H25A,H25B), C26X(H26A,H26B),
 C27X(H27A,H27B), C28X(H28A,H28B), C53(H53A,H53B), C54(H54A,H54B), C25S(H25C,
 H25D), C26S(H26C,H26D), C27S(H27C,H27D), C28S(H28C,H28D)
5.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.77008(3) 0.36862(2) 0.27544(2) 0.03035(12) Uani 1 1 d . . . . .
F1 F 0.6160(3) 0.40694(16) 0.11343(16) 0.0413(11) Uani 1 1 d . . . . .
F2 F 0.5380(3) 0.48959(16) 0.05065(15) 0.0383(10) Uani 1 1 d . . . . .
F3 F 0.5285(3) 0.60117(16) 0.21562(17) 0.0417(11) Uani 1 1 d . . . . .
F4 F 0.6070(4) 0.51820(16) 0.27878(16) 0.0421(11) Uani 1 1 d . . . . .
F5 F 0.3445(3) 0.53842(18) 0.06072(18) 0.0471(11) Uani 1 1 d . . . . .
F6 F 0.2627(4) 0.6207(2) -0.00360(19) 0.0631(15) Uani 1 1 d . . . . .
F7 F 0.3534(4) 0.7214(2) -0.0015(2) 0.0749(17) Uani 1 1 d . . . . .
F8 F 0.5285(4) 0.73947(19) 0.0653(2) 0.0699(16) Uani 1 1 d . . . . .
F9 F 0.6142(4) 0.65651(17) 0.12708(18) 0.0467(11) Uani 1 1 d . . . . .
F10 F 1.0612(4) 0.31907(18) 0.3027(2) 0.0569(13) Uani 1 1 d . . . . .
F11 F 1.2060(4) 0.26174(17) 0.3630(2) 0.0515(12) Uani 1 1 d . . . . .
F12 F 0.9460(4) 0.16668(18) 0.45658(18) 0.0493(12) Uani 1 1 d . . . . .
F13 F 0.8015(3) 0.22491(17) 0.39803(17) 0.0434(11) Uani 1 1 d . . . . .
F14 F 1.2226(4) 0.2647(2) 0.4918(2) 0.0685(15) Uani 1 1 d . . . . .
F15 F 1.3746(5) 0.2099(3) 0.5504(2) 0.092(2) Uani 1 1 d . . . . .
F16 F 1.3976(4) 0.0998(3) 0.5360(3) 0.093(2) Uani 1 1 d . . . . .
F17 F 1.2646(4) 0.0436(2) 0.4641(3) 0.0829(19) Uani 1 1 d . . . . .
F18 F 1.1126(4) 0.09812(18) 0.4051(2) 0.0582(14) Uani 1 1 d . . . . .
O1 O 0.6590(4) 0.42021(18) 0.22893(19) 0.0319(12) Uani 1 1 d . . . . .
O1S O 0.8842(4) 0.43633(19) 0.2356(2) 0.0377(13) Uani 1 1 d . . . . .
O2 O 0.8572(4) 0.30494(18) 0.32168(19) 0.0366(13) Uani 1 1 d . . . . .
O2S O 0.8392(5) 0.4225(2) 0.3534(2) 0.0534(16) Uani 1 1 d . . . . .
O3S O 0.6407(4) 0.3706(2) 0.3453(2) 0.0468(14) Uani 1 1 d . . . . .
O4S O 0.6577(4) 0.29430(19) 0.2482(2) 0.0409(13) Uani 1 1 d . . . . .
O5S O 0.8457(4) 0.32673(19) 0.1944(2) 0.0430(14) Uani 1 1 d . . . . .
C1 C 0.6162(6) 0.4591(3) 0.1985(3) 0.0286(16) Uani 1 1 d . . . . .
C2 C 0.5943(5) 0.4551(3) 0.1398(3) 0.0291(16) Uani 1 1 d . . . . .
C3 C 0.5524(5) 0.4974(3) 0.1070(3) 0.0265(16) Uani 1 1 d . . . . .
C4 C 0.5283(5) 0.5485(3) 0.1304(3) 0.0280(16) Uani 1 1 d . . . . .
C5 C 0.5508(6) 0.5532(3) 0.1894(3) 0.0301(17) Uani 1 1 d . . . . .
C6 C 0.5900(6) 0.5108(3) 0.2218(3) 0.0355(18) Uani 1 1 d . . . . .
C7 C 0.4827(6) 0.5942(3) 0.0957(3) 0.0297(17) Uani 1 1 d . . . . .
C7S C 0.9363(7) 0.4635(4) 0.4290(4) 0.062(3) Uani 1 1 d . . . . .
H7SA H 0.9962 0.4857 0.4178 0.074 Uiso 0.510(13) 1 calc R U P A 1
H7SB H 0.9448 0.4544 0.4702 0.074 Uiso 0.510(13) 1 calc R U P A 1
H7SC H 1.0098 0.4745 0.4344 0.074 Uiso 0.490(13) 1 calc R U P A 2
H7SD H 0.9069 0.4585 0.4669 0.074 Uiso 0.490(13) 1 calc R U P A 2
C8 C 0.3931(6) 0.5876(3) 0.0614(3) 0.0371(19) Uani 1 1 d . . . . .
C8S C 0.9246(8) 0.4137(4) 0.3943(4) 0.068(3) Uani 1 1 d . . . . .
H8SA H 0.9887 0.4064 0.3742 0.081 Uiso 1 1 calc R U . B 2
H8SB H 0.9106 0.3815 0.4188 0.081 Uiso 1 1 calc R U . B 2
C9 C 0.3496(6) 0.6287(4) 0.0285(3) 0.046(2) Uani 1 1 d . . . . .
C10 C 0.3945(7) 0.6803(4) 0.0303(4) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.4820(7) 0.6895(3) 0.0641(4) 0.047(2) Uani 1 1 d . . . . .
C12 C 0.5260(6) 0.6464(3) 0.0959(3) 0.0346(18) Uani 1 1 d . . . . .
C13 C 0.9258(6) 0.2754(3) 0.3499(3) 0.0321(17) Uani 1 1 d . . . . .
C14 C 1.0307(6) 0.2818(3) 0.3419(3) 0.0374(19) Uani 1 1 d . . . . .
C15 C 1.1058(6) 0.2518(3) 0.3728(3) 0.0368(18) Uani 1 1 d . . . . .
C16 C 1.0809(6) 0.2130(3) 0.4125(3) 0.0333(18) Uani 1 1 d . . . . .
C17 C 0.9773(6) 0.2048(3) 0.4188(3) 0.0341(18) Uani 1 1 d . . . . .
C18 C 0.9018(6) 0.2346(3) 0.3886(3) 0.0317(17) Uani 1 1 d . . . . .
C19 C 1.1612(6) 0.1827(3) 0.4470(3) 0.0388(19) Uani 1 1 d . . . . .
C20 C 1.2297(7) 0.2099(4) 0.4846(3) 0.049(2) Uani 1 1 d . . . . .
C21 C 1.3086(7) 0.1820(4) 0.5150(4) 0.062(3) Uani 1 1 d . . . . .
C22 C 1.3195(7) 0.1263(4) 0.5076(4) 0.063(3) Uani 1 1 d . U . . .
C23 C 1.2530(7) 0.0979(3) 0.4715(4) 0.052(2) Uani 1 1 d . . . . .
C24 C 1.1751(6) 0.1266(3) 0.4423(3) 0.0420(19) Uani 1 1 d . . . . .
C1S' C 0.8558(19) 0.4928(9) 0.2309(11) 0.035(3) Uani 0.361(10) 1 d . U P C 1
H1SA H 0.8136 0.5039 0.2631 0.042 Uiso 0.361(10) 1 calc R U P C 1
H1SB H 0.8158 0.4998 0.1945 0.042 Uiso 0.361(10) 1 calc R U P C 1
C2S' C 0.956(2) 0.5236(10) 0.2327(13) 0.056(4) Uani 0.361(10) 1 d . U P C 1
H2SA H 0.9647 0.5407 0.1948 0.067 Uiso 0.361(10) 1 calc R U P C 1
H2SB H 0.9527 0.5537 0.2611 0.067 Uiso 0.361(10) 1 calc R U P C 1
C3S' C 1.026(2) 0.4970(12) 0.2440(14) 0.065(4) Uani 0.361(10) 1 d . U P C 1
H3SA H 1.0645 0.5125 0.2779 0.078 Uiso 0.361(10) 1 calc R U P C 1
H3SB H 1.0728 0.4967 0.2118 0.078 Uiso 0.361(10) 1 calc R U P C 1
C4S' C 0.993(3) 0.4399(13) 0.2564(12) 0.041(4) Uani 0.361(10) 1 d . U P C 1
H4SA H 1.0353 0.4128 0.2363 0.050 Uiso 0.361(10) 1 calc R U P C 1
H4SB H 0.9994 0.4324 0.2980 0.050 Uiso 0.361(10) 1 calc R U P C 1
C5S C 0.7785(15) 0.4702(7) 0.3771(8) 0.048(3) Uani 0.510(13) 1 d . U P A 1
H5SA H 0.7588 0.4964 0.3460 0.058 Uiso 0.510(13) 1 calc R U P A 1
H5SB H 0.7144 0.4562 0.3933 0.058 Uiso 0.510(13) 1 calc R U P A 1
C6S C 0.8327(17) 0.4945(8) 0.4152(9) 0.055(4) Uani 0.510(13) 1 d . U P A 1
H6SA H 0.7935 0.4971 0.4504 0.065 Uiso 0.510(13) 1 calc R U P A 1
H6SB H 0.8477 0.5325 0.4024 0.065 Uiso 0.510(13) 1 calc R U P A 1
C9S C 0.553(4) 0.416(2) 0.3519(19) 0.057(3) Uani 0.206(16) 1 d D U P D 1
H9SA H 0.5801 0.4534 0.3434 0.068 Uiso 0.206(16) 1 calc R U P D 1
H9SB H 0.4928 0.4084 0.3257 0.068 Uiso 0.206(16) 1 calc R U P D 1
C10S C 0.529(4) 0.413(2) 0.405(2) 0.061(3) Uani 0.206(16) 1 d . U P D 1
H10A H 0.5228 0.4507 0.4202 0.073 Uiso 0.206(16) 1 calc R U P D 1
H10B H 0.4598 0.3954 0.4059 0.073 Uiso 0.206(16) 1 calc R U P D 1
C11S C 0.592(5) 0.386(2) 0.438(2) 0.055(4) Uani 0.206(16) 1 d D U P D 1
H11A H 0.5558 0.3715 0.4716 0.067 Uiso 0.206(16) 1 calc R U P D 1
H11B H 0.6497 0.4095 0.4519 0.067 Uiso 0.206(16) 1 calc R U P D 1
C12S C 0.637(6) 0.330(3) 0.397(3) 0.054(4) Uani 0.206(16) 1 d . U P D 1
H12A H 0.7059 0.3157 0.4100 0.065 Uiso 0.206(16) 1 calc R U P D 1
H12B H 0.5869 0.2994 0.3906 0.065 Uiso 0.206(16) 1 calc R U P D 1
C13S C 0.542(3) 0.3012(17) 0.2408(19) 0.055(3) Uani 0.216(9) 1 d . U P E 1
H13A H 0.5172 0.2984 0.2003 0.066 Uiso 0.216(9) 1 calc R U P E 1
H13B H 0.5181 0.3361 0.2576 0.066 Uiso 0.216(9) 1 calc R U P E 1
C14S C 0.513(4) 0.2493(19) 0.277(2) 0.061(3) Uani 0.216(9) 1 d . U P E 1
H14A H 0.5057 0.2587 0.3175 0.074 Uiso 0.216(9) 1 calc R U P E 1
H14B H 0.4481 0.2319 0.2613 0.074 Uiso 0.216(9) 1 calc R U P E 1
C15S C 0.605(5) 0.213(2) 0.269(3) 0.079(4) Uani 0.216(9) 1 d . U P E 1
H15A H 0.6266 0.1967 0.3063 0.095 Uiso 0.216(9) 1 calc R U P E 1
H15B H 0.5828 0.1818 0.2433 0.095 Uiso 0.216(9) 1 calc R U P E 1
C16S C 0.689(4) 0.2377(17) 0.246(2) 0.061(4) Uani 0.216(9) 1 d . U P E 1
H16A H 0.6991 0.2253 0.2068 0.073 Uiso 0.216(9) 1 calc R U P E 1
H16B H 0.7527 0.2310 0.2704 0.073 Uiso 0.216(9) 1 calc R U P E 1
C17S C 0.8654(15) 0.3527(6) 0.1371(7) 0.045(3) Uani 0.623(19) 1 d . U P F 1
H17A H 0.7993 0.3645 0.1179 0.055 Uiso 0.623(19) 1 calc R U P F 1
H17B H 0.9102 0.3856 0.1426 0.055 Uiso 0.623(19) 1 calc R U P F 1
C18S C 0.9142(15) 0.3131(7) 0.1034(8) 0.052(4) Uani 0.623(19) 1 d . U P F 1
H18A H 0.9743 0.3298 0.0853 0.063 Uiso 0.623(19) 1 calc R U P F 1
H18B H 0.8654 0.2993 0.0728 0.063 Uiso 0.623(19) 1 calc R U P F 1
C19S C 0.9484(16) 0.2673(11) 0.1418(12) 0.043(4) Uani 0.623(19) 1 d . U P F 1
H19A H 1.0194 0.2738 0.1581 0.052 Uiso 0.623(19) 1 calc R U P F 1
H19B H 0.9464 0.2316 0.1212 0.052 Uiso 0.623(19) 1 calc R U P F 1
C20S C 0.8692(15) 0.2685(6) 0.1889(7) 0.045(4) Uani 0.623(19) 1 d . U P F 1
H20A H 0.8064 0.2471 0.1772 0.055 Uiso 0.623(19) 1 calc R U P F 1
H20B H 0.8993 0.2533 0.2253 0.055 Uiso 0.623(19) 1 calc R U P F 1
C1S C 0.8615(10) 0.4865(5) 0.1994(6) 0.035(3) Uani 0.639(10) 1 d . U P C 2
H1SC H 0.8275 0.4756 0.1623 0.042 Uiso 0.639(10) 1 calc R U P C 2
H1SD H 0.8147 0.5118 0.2191 0.042 Uiso 0.639(10) 1 calc R U P C 2
C2S C 0.9600(11) 0.5143(6) 0.1901(7) 0.056(4) Uani 0.639(10) 1 d . U P C 2
H2SC H 0.9669 0.5218 0.1489 0.067 Uiso 0.639(10) 1 calc R U P C 2
H2SD H 0.9642 0.5498 0.2110 0.067 Uiso 0.639(10) 1 calc R U P C 2
C3S C 1.0322(13) 0.4811(7) 0.2090(8) 0.065(4) Uani 0.639(10) 1 d . U P C 2
H3SC H 1.0760 0.5008 0.2382 0.078 Uiso 0.639(10) 1 calc R U P C 2
H3SD H 1.0763 0.4718 0.1770 0.078 Uiso 0.639(10) 1 calc R U P C 2
C4S C 0.9966(13) 0.4298(7) 0.2340(6) 0.041(4) Uani 0.639(10) 1 d . U P C 2
H4SC H 1.0282 0.4245 0.2729 0.050 Uiso 0.639(10) 1 calc R U P C 2
H4SD H 1.0141 0.3977 0.2101 0.050 Uiso 0.639(10) 1 calc R U P C 2
C5S' C 0.8281(16) 0.4827(7) 0.3510(8) 0.048(3) Uani 0.490(13) 1 d . U P A 2
H5SC H 0.8559 0.4965 0.3151 0.058 Uiso 0.490(13) 1 calc R U P A 2
H5SD H 0.7538 0.4924 0.3506 0.058 Uiso 0.490(13) 1 calc R U P A 2
C6S' C 0.8742(18) 0.5057(8) 0.3924(9) 0.055(4) Uani 0.490(13) 1 d . U P A 2
H6SC H 0.8233 0.5243 0.4162 0.065 Uiso 0.490(13) 1 calc R U P A 2
H6SD H 0.9215 0.5343 0.3784 0.065 Uiso 0.490(13) 1 calc R U P A 2
C9S' C 0.5362(10) 0.3917(6) 0.3386(5) 0.057(3) Uani 0.794(16) 1 d . U P D 2
H9SC H 0.4987 0.3735 0.3059 0.068 Uiso 0.794(16) 1 calc R U P D 2
H9SD H 0.5369 0.4320 0.3316 0.068 Uiso 0.794(16) 1 calc R U P D 2
C10X C 0.4844(10) 0.3791(6) 0.3935(5) 0.061(3) Uani 0.794(16) 1 d . U P D 2
H10C H 0.4427 0.4110 0.4053 0.073 Uiso 0.794(16) 1 calc R U P D 2
H10D H 0.4384 0.3466 0.3885 0.073 Uiso 0.794(16) 1 calc R U P D 2
C11X C 0.5674(11) 0.3678(6) 0.4359(5) 0.055(4) Uani 0.794(16) 1 d . U P D 2
H11C H 0.5472 0.3382 0.4622 0.067 Uiso 0.794(16) 1 calc R U P D 2
H11D H 0.5846 0.4014 0.4585 0.067 Uiso 0.794(16) 1 calc R U P D 2
C12X C 0.6572(13) 0.3502(6) 0.4031(7) 0.054(4) Uani 0.794(16) 1 d . . P D 2
H12C H 0.7220 0.3656 0.4207 0.065 Uiso 0.794(16) 1 calc R U P D 2
H12D H 0.6626 0.3094 0.4030 0.065 Uiso 0.794(16) 1 calc R U P D 2
C13X C 0.5822(9) 0.2936(5) 0.2002(5) 0.055(3) Uani 0.784(9) 1 d . . P E 2
H13C H 0.6113 0.2762 0.1663 0.066 Uiso 0.784(9) 1 calc R U P E 2
H13D H 0.5596 0.3316 0.1900 0.066 Uiso 0.784(9) 1 calc R U P E 2
C14X C 0.4912(9) 0.2593(5) 0.2215(5) 0.061(3) Uani 0.784(9) 1 d . U P E 2
H14C H 0.4433 0.2826 0.2427 0.074 Uiso 0.784(9) 1 calc R U P E 2
H14D H 0.4523 0.2411 0.1892 0.074 Uiso 0.784(9) 1 calc R U P E 2
C15X C 0.5410(13) 0.2203(7) 0.2575(7) 0.079(4) Uani 0.784(9) 1 d . U P E 2
H15C H 0.5519 0.1856 0.2363 0.095 Uiso 0.784(9) 1 calc R U P E 2
H15D H 0.4978 0.2120 0.2902 0.095 Uiso 0.784(9) 1 calc R U P E 2
C16X C 0.6435(11) 0.2438(5) 0.2790(6) 0.061(4) Uani 0.784(9) 1 d . U P E 2
H16C H 0.6431 0.2510 0.3206 0.073 Uiso 0.784(9) 1 calc R U P E 2
H16D H 0.7000 0.2175 0.2718 0.073 Uiso 0.784(9) 1 calc R U P E 2
C17X C 0.817(2) 0.3400(11) 0.1375(11) 0.045(3) Uani 0.377(19) 1 d . U P F 2
H17C H 0.7407 0.3368 0.1310 0.055 Uiso 0.377(19) 1 calc R U P F 2
H17D H 0.8373 0.3784 0.1289 0.055 Uiso 0.377(19) 1 calc R U P F 2
C18X C 0.867(3) 0.3029(13) 0.1029(13) 0.052(4) Uani 0.377(19) 1 d . U P F 2
H18C H 0.9171 0.3227 0.0800 0.063 Uiso 0.377(19) 1 calc R U P F 2
H18D H 0.8156 0.2846 0.0762 0.063 Uiso 0.377(19) 1 calc R U P F 2
C19X C 0.921(3) 0.2604(19) 0.140(2) 0.043(4) Uani 0.377(19) 1 d . U P F 2
H19C H 0.8871 0.2240 0.1355 0.052 Uiso 0.377(19) 1 calc R U P F 2
H19D H 0.9941 0.2567 0.1301 0.052 Uiso 0.377(19) 1 calc R U P F 2
C20X C 0.916(3) 0.2786(11) 0.1972(12) 0.045(4) Uani 0.377(19) 1 d . U P F 2
H20C H 0.9858 0.2895 0.2129 0.055 Uiso 0.377(19) 1 calc R U P F 2
H20D H 0.8891 0.2491 0.2216 0.055 Uiso 0.377(19) 1 calc R U P F 2
O6S O 0.7784(7) 0.6066(3) 0.2647(3) 0.099(3) Uani 1 1 d . . . . .
C21S C 0.8115(10) 0.6522(5) 0.2343(5) 0.090(4) Uani 1 1 d . . . . .
H21A H 0.7590 0.6618 0.2038 0.109 Uiso 1 1 calc R U . . .
H21B H 0.8768 0.6432 0.2161 0.109 Uiso 1 1 calc R U . . .
C22S C 0.8271(13) 0.6972(5) 0.2714(5) 0.134(6) Uani 1 1 d . . . . .
H22A H 0.7920 0.7304 0.2552 0.161 Uiso 1 1 calc R U . . .
H22B H 0.9019 0.7053 0.2769 0.161 Uiso 1 1 calc R U . . .
C23S C 0.7836(8) 0.6822(4) 0.3267(4) 0.075(3) Uani 1 1 d . . . . .
H23A H 0.7308 0.7093 0.3377 0.090 Uiso 1 1 calc R U . . .
H23B H 0.8385 0.6800 0.3576 0.090 Uiso 1 1 calc R U . . .
C24S C 0.7367(11) 0.6270(4) 0.3146(4) 0.096(4) Uani 1 1 d . . . . .
H24A H 0.7526 0.6016 0.3470 0.115 Uiso 1 1 calc R U . . .
H24B H 0.6606 0.6304 0.3092 0.115 Uiso 1 1 calc R U . . .
C25 C 0.6241(7) 0.0931(3) 0.1044(3) 0.044(2) Uani 1 1 d . . . . .
C26 C 0.5548(7) 0.0561(4) 0.0782(3) 0.048(2) Uani 1 1 d . . . . .
H26 H 0.5768 0.0192 0.0723 0.058 Uiso 1 1 calc R U . . .
C27 C 0.4537(7) 0.0710(4) 0.0600(4) 0.060(3) Uani 1 1 d . . . . .
H27 H 0.4083 0.0442 0.0429 0.072 Uiso 1 1 calc R U . . .
C28 C 0.4206(7) 0.1250(5) 0.0671(4) 0.066(3) Uani 1 1 d . . . . .
H28 H 0.3535 0.1360 0.0533 0.079 Uiso 1 1 calc R U . . .
C29 C 0.4851(9) 0.1620(5) 0.0939(4) 0.071(3) Uani 1 1 d . . . . .
H29 H 0.4621 0.1987 0.1000 0.085 Uiso 1 1 calc R U . . .
C30 C 0.5851(8) 0.1466(4) 0.1126(4) 0.059(3) Uani 1 1 d . . . . .
H30 H 0.6283 0.1732 0.1315 0.070 Uiso 1 1 calc R U . . .
C31 C 0.8234(7) 0.1143(3) 0.0830(3) 0.043(2) Uani 1 1 d . . . . .
C32 C 0.9300(7) 0.1032(3) 0.0862(4) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.9549 0.0748 0.1112 0.064 Uiso 1 1 calc R U . . .
C33 C 1.0002(7) 0.1317(4) 0.0548(4) 0.057(2) Uani 1 1 d . . . . .
H33 H 1.0715 0.1224 0.0582 0.068 Uiso 1 1 calc R U . . .
C34 C 0.9666(8) 0.1738(4) 0.0184(4) 0.059(3) Uani 1 1 d . . . . .
H34 H 1.0143 0.1940 -0.0031 0.070 Uiso 1 1 calc R U . . .
C35 C 0.8640(8) 0.1856(4) 0.0139(3) 0.058(3) Uani 1 1 d . . . . .
H35 H 0.8393 0.2142 -0.0110 0.069 Uiso 1 1 calc R U . . .
C36 C 0.7955(7) 0.1563(4) 0.0456(3) 0.050(2) Uani 1 1 d . . . . .
H36 H 0.7243 0.1657 0.0413 0.060 Uiso 1 1 calc R U . . .
C37 C 0.7666(6) 0.0940(3) 0.1912(3) 0.041(2) Uani 1 1 d . . . . .
C38 C 0.8501(6) 0.1240(3) 0.2146(3) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.8973 0.1392 0.1891 0.051 Uiso 1 1 calc R U . . .
C39 C 0.8689(6) 0.1332(3) 0.2722(3) 0.0416(19) Uani 1 1 d . U . . .
H39 H 0.9267 0.1547 0.2851 0.050 Uiso 1 1 calc R U . . .
C40 C 0.8050(7) 0.1115(3) 0.3106(4) 0.049(2) Uani 1 1 d . U . . .
H40 H 0.8190 0.1161 0.3505 0.059 Uiso 1 1 calc R U . . .
C41 C 0.7187(7) 0.0826(4) 0.2899(4) 0.056(2) Uani 1 1 d . . . . .
H41 H 0.6715 0.0682 0.3159 0.068 Uiso 1 1 calc R U . . .
C42 C 0.7005(7) 0.0744(4) 0.2317(3) 0.051(2) Uani 1 1 d . . . . .
H42 H 0.6404 0.0546 0.2190 0.061 Uiso 1 1 calc R U . . .
C43 C 0.7669(6) 0.0123(3) 0.1124(4) 0.043(2) Uani 1 1 d . . . . .
C44 C 0.7743(7) -0.0284(3) 0.1536(4) 0.055(2) Uani 1 1 d . . . . .
H44 H 0.7699 -0.0176 0.1924 0.067 Uiso 1 1 calc R U . . .
C45 C 0.7877(8) -0.0830(4) 0.1422(5) 0.079(3) Uani 1 1 d . . . . .
H45 H 0.7945 -0.1085 0.1730 0.095 Uiso 1 1 calc R U . . .
C46 C 0.7915(7) -0.1016(4) 0.0878(6) 0.074(3) Uani 1 1 d . . . . .
H46 H 0.7982 -0.1399 0.0800 0.089 Uiso 1 1 calc R U . . .
C47 C 0.7852(7) -0.0631(4) 0.0436(5) 0.066(3) Uani 1 1 d . . . . .
H47 H 0.7896 -0.0753 0.0052 0.079 Uiso 1 1 calc R U . . .
C48 C 0.7726(7) -0.0065(4) 0.0548(4) 0.063(3) Uani 1 1 d . . . . .
B1 B 0.7435(8) 0.0791(4) 0.1231(4) 0.044(2) Uani 1 1 d . . . . .
O6X O 1.1796(16) 0.3877(8) 0.1297(8) 0.115(5) Uani 0.580(14) 1 d . U P G 1
C25X C 1.184(2) 0.3534(10) 0.1830(13) 0.114(7) Uani 0.580(14) 1 d . U P G 1
H25A H 1.1238 0.3617 0.2059 0.137 Uiso 0.580(14) 1 calc R U P G 1
H25B H 1.1817 0.3137 0.1728 0.137 Uiso 0.580(14) 1 calc R U P G 1
C26X C 1.273(2) 0.3642(12) 0.2146(12) 0.120(8) Uani 0.580(14) 1 d . U P G 1
H26A H 1.3218 0.3333 0.2103 0.145 Uiso 0.580(14) 1 calc R U P G 1
H26B H 1.2570 0.3666 0.2555 0.145 Uiso 0.580(14) 1 calc R U P G 1
C27X C 1.3210(17) 0.4152(10) 0.1976(9) 0.076(5) Uani 0.580(14) 1 d . U P G 1
H27A H 1.3933 0.4088 0.1873 0.091 Uiso 0.580(14) 1 calc R U P G 1
H27B H 1.3204 0.4430 0.2286 0.091 Uiso 0.580(14) 1 calc R U P G 1
C28X C 1.2466(18) 0.4357(8) 0.1399(8) 0.065(4) Uani 0.580(14) 1 d . U P G 1
H28A H 1.2060 0.4691 0.1485 0.079 Uiso 0.580(14) 1 calc R U P G 1
H28B H 1.2889 0.4432 0.1067 0.079 Uiso 0.580(14) 1 calc R U P G 1
O7S O 1.0430(14) 0.4656(7) 0.0406(7) 0.082(5) Uani 0.5 1 d . . P H 1
C53 C 0.9524(13) 0.4591(5) 0.0246(7) 0.115(5) Uani 1 1 d D . . H 1
H53A H 0.9076 0.4763 0.0527 0.138 Uiso 1 1 calc R U . H 1
H53B H 0.9368 0.4191 0.0233 0.138 Uiso 1 1 calc R U . H 1
C54 C 0.9280(8) 0.4830(5) -0.0314(6) 0.081(3) Uani 1 1 d . . . H 1
H54A H 0.9597 0.4593 -0.0602 0.098 Uiso 1 1 calc R U . H 1
H54B H 0.8522 0.4810 -0.0387 0.098 Uiso 1 1 calc R U . H 1
O6S' O 0.216(2) 0.3504(11) 0.1458(12) 0.115(5) Uani 0.420(14) 1 d . . P G 2
C25S C 0.269(3) 0.3437(11) 0.1814(17) 0.114(7) Uani 0.420(14) 1 d D . P G 2
H25C H 0.3050 0.3081 0.1765 0.137 Uiso 0.420(14) 1 calc R U P G 2
H25D H 0.2303 0.3413 0.2169 0.137 Uiso 0.420(14) 1 calc R U P G 2
C26S C 0.340(3) 0.3856(15) 0.1866(18) 0.120(8) Uani 0.420(14) 1 d D . P G 2
H26C H 0.3573 0.3933 0.2274 0.145 Uiso 0.420(14) 1 calc R U P G 2
H26D H 0.4042 0.3748 0.1681 0.145 Uiso 0.420(14) 1 calc R U P G 2
C27S C 0.298(3) 0.4317(10) 0.1605(14) 0.076(5) Uani 0.420(14) 1 d D . P G 2
H27C H 0.3508 0.4546 0.1426 0.091 Uiso 0.420(14) 1 calc R U P G 2
H27D H 0.2591 0.4545 0.1871 0.091 Uiso 0.420(14) 1 calc R U P G 2
C28S C 0.224(2) 0.4017(11) 0.1146(11) 0.065(4) Uani 0.420(14) 1 d D . P G 2
H28C H 0.1572 0.4208 0.1086 0.079 Uiso 0.420(14) 1 calc R U P G 2
H28D H 0.2571 0.3967 0.0776 0.079 Uiso 0.420(14) 1 calc R U P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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 Dy1 O1S 79.56(17) . . ?
O1 Dy1 O2 168.69(18) . . ?
O1 Dy1 O2S 106.60(17) . . ?
O1 Dy1 O3S 82.05(17) . . ?
O1 Dy1 O4S 85.33(17) . . ?
O1 Dy1 O5S 97.66(17) . . ?
O2 Dy1 O1S 111.13(18) . . ?
O2 Dy1 O2S 80.80(18) . . ?
O2 Dy1 O3S 92.16(18) . . ?
O2 Dy1 O4S 83.84(18) . . ?
O2 Dy1 O5S 82.64(17) . . ?
O2S Dy1 O1S 73.19(19) . . ?
O2S Dy1 O3S 73.5(2) . . ?
O2S Dy1 O4S 145.14(19) . . ?
O2S Dy1 O5S 133.2(2) . . ?
O3S Dy1 O1S 135.08(18) . . ?
O3S Dy1 O5S 150.75(19) . . ?
O4S Dy1 O1S 141.67(17) . . ?
O4S Dy1 O3S 76.06(19) . . ?
O4S Dy1 O5S 74.78(18) . . ?
O5S Dy1 O1S 72.65(17) . . ?
C1 O1 Dy1 163.5(5) . . ?
C1S' O1S Dy1 121.4(11) . . ?
C1S' O1S C4S' 102.1(16) . . ?
C4S' O1S Dy1 120.3(12) . . ?
C1S O1S Dy1 131.1(6) . . ?
C4S O1S Dy1 124.2(7) . . ?
C4S O1S C1S 103.9(9) . . ?
C13 O2 Dy1 166.8(5) . . ?
C8S O2S Dy1 132.4(5) . . ?
C8S O2S C5S 105.3(8) . . ?
C8S O2S C5S' 104.0(9) . . ?
C5S O2S Dy1 121.0(7) . . ?
C5S' O2S Dy1 118.9(7) . . ?
C9S O3S Dy1 127.1(18) . . ?
C12S O3S Dy1 124(3) . . ?
C12S O3S C9S 108(3) . . ?
C9S' O3S Dy1 127.9(6) . . ?
C12X O3S Dy1 123.7(7) . . ?
C12X O3S C9S' 108.4(9) . . ?
C13S O4S Dy1 122.5(17) . . ?
C16S O4S Dy1 124.2(19) . . ?
C16S O4S C13S 113(2) . . ?
C13X O4S Dy1 126.5(5) . . ?
C16X O4S Dy1 127.0(6) . . ?
C16X O4S C13X 106.3(8) . . ?
C17S O5S Dy1 128.1(6) . . ?
C20S O5S Dy1 125.2(7) . . ?
C20S O5S C17S 106.3(9) . . ?
C17X O5S Dy1 123.5(11) . . ?
C17X O5S C20X 111.1(16) . . ?
C20X O5S Dy1 124.9(11) . . ?
O1 C1 C2 123.9(6) . . ?
O1 C1 C6 122.5(6) . . ?
C2 C1 C6 113.6(6) . . ?
F1 C2 C1 118.1(6) . . ?
F1 C2 C3 118.1(6) . . ?
C3 C2 C1 123.8(6) . . ?
F2 C3 C2 118.5(6) . . ?
F2 C3 C4 119.4(6) . . ?
C2 C3 C4 122.1(6) . . ?
C3 C4 C5 114.7(6) . . ?
C3 C4 C7 122.6(6) . . ?
C5 C4 C7 122.7(6) . . ?
F3 C5 C4 118.4(6) . . ?
F3 C5 C6 118.6(6) . . ?
C6 C5 C4 122.9(6) . . ?
F4 C6 C1 117.9(6) . . ?
F4 C6 C5 119.2(6) . . ?
C5 C6 C1 122.9(7) . . ?
C8 C7 C4 122.1(6) . . ?
C12 C7 C4 122.1(6) . . ?
C12 C7 C8 115.8(6) . . ?
H7SA C7S H7SB 109.2 . . ?
H7SC C7S H7SD 109.3 . . ?
C8S C7S H7SA 111.3 . . ?
C8S C7S H7SB 111.3 . . ?
C8S C7S H7SC 111.4 . . ?
C8S C7S H7SD 111.4 . . ?
C8S C7S C6S 102.5(10) . . ?
C8S C7S C6S' 101.7(10) . . ?
C6S C7S H7SA 111.3 . . ?
C6S C7S H7SB 111.3 . . ?
C6S' C7S H7SC 111.4 . . ?
C6S' C7S H7SD 111.4 . . ?
F5 C8 C7 119.1(6) . . ?
F5 C8 C9 117.3(7) . . ?
C9 C8 C7 123.6(7) . . ?
O2S C8S C7S 107.6(7) . . ?
O2S C8S H8SA 110.2 . . ?
O2S C8S H8SB 110.2 . . ?
C7S C8S H8SA 110.2 . . ?
C7S C8S H8SB 110.2 . . ?
H8SA C8S H8SB 108.5 . . ?
F6 C9 C8 121.6(8) . . ?
F6 C9 C10 119.5(7) . . ?
C8 C9 C10 118.8(8) . . ?
F7 C10 C9 120.1(9) . . ?
F7 C10 C11 119.8(9) . . ?
C11 C10 C9 120.1(7) . . ?
F8 C11 C10 120.9(7) . . ?
F8 C11 C12 119.4(8) . . ?
C10 C11 C12 119.6(8) . . ?
F9 C12 C7 120.1(6) . . ?
F9 C12 C11 117.9(7) . . ?
C7 C12 C11 122.0(7) . . ?
O2 C13 C14 121.5(7) . . ?
O2 C13 C18 123.8(7) . . ?
C18 C13 C14 114.7(7) . . ?
F10 C14 C13 118.8(6) . . ?
F10 C14 C15 118.6(7) . . ?
C15 C14 C13 122.6(7) . . ?
F11 C15 C14 118.3(7) . . ?
F11 C15 C16 119.8(7) . . ?
C16 C15 C14 121.9(7) . . ?
C15 C16 C19 121.8(7) . . ?
C17 C16 C15 115.8(7) . . ?
C17 C16 C19 122.4(7) . . ?
F12 C17 C16 119.6(6) . . ?
F12 C17 C18 117.6(7) . . ?
C16 C17 C18 122.8(7) . . ?
F13 C18 C13 118.6(6) . . ?
F13 C18 C17 119.3(6) . . ?
C17 C18 C13 122.1(7) . . ?
C20 C19 C16 121.4(7) . . ?
C24 C19 C16 122.5(8) . . ?
C24 C19 C20 116.0(7) . . ?
F14 C20 C19 120.3(7) . . ?
F14 C20 C21 118.0(8) . . ?
C19 C20 C21 121.7(8) . . ?
F15 C21 C20 120.1(9) . . ?
F15 C21 C22 120.5(9) . . ?
C22 C21 C20 119.5(9) . . ?
F16 C22 C21 119.1(10) . . ?
F16 C22 C23 120.2(9) . . ?
C23 C22 C21 120.7(8) . . ?
F17 C23 C22 120.4(8) . . ?
F17 C23 C24 121.1(9) . . ?
C22 C23 C24 118.5(8) . . ?
F18 C24 C19 118.7(7) . . ?
F18 C24 C23 117.6(8) . . ?
C19 C24 C23 123.6(8) . . ?
O1S C1S' H1SA 110.8 . . ?
O1S C1S' H1SB 110.8 . . ?
O1S C1S' C2S' 104.9(18) . . ?
H1SA C1S' H1SB 108.8 . . ?
C2S' C1S' H1SA 110.8 . . ?
C2S' C1S' H1SB 110.8 . . ?
C1S' C2S' H2SA 108.7 . . ?
C1S' C2S' H2SB 108.7 . . ?
H2SA C2S' H2SB 107.6 . . ?
C3S' C2S' C1S' 114(3) . . ?
C3S' C2S' H2SA 108.7 . . ?
C3S' C2S' H2SB 108.7 . . ?
C2S' C3S' H3SA 109.7 . . ?
C2S' C3S' H3SB 109.7 . . ?
C2S' C3S' C4S' 110(3) . . ?
H3SA C3S' H3SB 108.2 . . ?
C4S' C3S' H3SA 109.7 . . ?
C4S' C3S' H3SB 109.7 . . ?
O1S C4S' C3S' 106(2) . . ?
O1S C4S' H4SA 110.6 . . ?
O1S C4S' H4SB 110.6 . . ?
C3S' C4S' H4SA 110.6 . . ?
C3S' C4S' H4SB 110.6 . . ?
H4SA C4S' H4SB 108.7 . . ?
O2S C5S H5SA 109.8 . . ?
O2S C5S H5SB 109.8 . . ?
H5SA C5S H5SB 108.2 . . ?
C6S C5S O2S 109.6(15) . . ?
C6S C5S H5SA 109.8 . . ?
C6S C5S H5SB 109.8 . . ?
C7S C6S H6SA 109.3 . . ?
C7S C6S H6SB 109.3 . . ?
C5S C6S C7S 111.7(15) . . ?
C5S C6S H6SA 109.3 . . ?
C5S C6S H6SB 109.3 . . ?
H6SA C6S H6SB 107.9 . . ?
O3S C9S H9SA 110.7 . . ?
O3S C9S H9SB 110.7 . . ?
H9SA C9S H9SB 108.8 . . ?
C10S C9S O3S 105(3) . . ?
C10S C9S H9SA 110.7 . . ?
C10S C9S H9SB 110.7 . . ?
C9S C10S H10A 108.3 . . ?
C9S C10S H10B 108.3 . . ?
H10A C10S H10B 107.4 . . ?
C11S C10S C9S 116(5) . . ?
C11S C10S H10A 108.3 . . ?
C11S C10S H10B 108.3 . . ?
C10S C11S H11A 110.5 . . ?
C10S C11S H11B 110.5 . . ?
C10S C11S C12S 106(4) . . ?
H11A C11S H11B 108.7 . . ?
C12S C11S H11A 110.5 . . ?
C12S C11S H11B 110.5 . . ?
O3S C12S C11S 88(3) . . ?
O3S C12S H12A 114.0 . . ?
O3S C12S H12B 114.0 . . ?
C11S C12S H12A 114.0 . . ?
C11S C12S H12B 114.0 . . ?
H12A C12S H12B 111.2 . . ?
O4S C13S H13A 112.4 . . ?
O4S C13S H13B 112.4 . . ?
O4S C13S C14S 97(3) . . ?
H13A C13S H13B 110.0 . . ?
C14S C13S H13A 112.4 . . ?
C14S C13S H13B 112.4 . . ?
C13S C14S H14A 111.6 . . ?
C13S C14S H14B 111.6 . . ?
H14A C14S H14B 109.4 . . ?
C15S C14S C13S 101(4) . . ?
C15S C14S H14A 111.6 . . ?
C15S C14S H14B 111.6 . . ?
C14S C15S H15A 108.3 . . ?
C14S C15S H15B 108.3 . . ?
H15A C15S H15B 107.4 . . ?
C16S C15S C14S 116(5) . . ?
C16S C15S H15A 108.3 . . ?
C16S C15S H15B 108.3 . . ?
O4S C16S H16A 111.7 . . ?
O4S C16S H16B 111.7 . . ?
C15S C16S O4S 100(4) . . ?
C15S C16S H16A 111.7 . . ?
C15S C16S H16B 111.7 . . ?
H16A C16S H16B 109.5 . . ?
O5S C17S H17A 110.0 . . ?
O5S C17S H17B 110.0 . . ?
H17A C17S H17B 108.4 . . ?
C18S C17S O5S 108.3(12) . . ?
C18S C17S H17A 110.0 . . ?
C18S C17S H17B 110.0 . . ?
C17S C18S H18A 110.3 . . ?
C17S C18S H18B 110.3 . . ?
C17S C18S C19S 107.3(16) . . ?
H18A C18S H18B 108.5 . . ?
C19S C18S H18A 110.3 . . ?
C19S C18S H18B 110.3 . . ?
C18S C19S H19A 111.1 . . ?
C18S C19S H19B 111.1 . . ?
C18S C19S C20S 103.4(16) . . ?
H19A C19S H19B 109.1 . . ?
C20S C19S H19A 111.1 . . ?
C20S C19S H19B 111.1 . . ?
O5S C20S C19S 103.3(14) . . ?
O5S C20S H20A 111.1 . . ?
O5S C20S H20B 111.1 . . ?
C19S C20S H20A 111.1 . . ?
C19S C20S H20B 111.1 . . ?
H20A C20S H20B 109.1 . . ?
O1S C1S H1SC 110.1 . . ?
O1S C1S H1SD 110.1 . . ?
H1SC C1S H1SD 108.5 . . ?
C2S C1S O1S 107.8(10) . . ?
C2S C1S H1SC 110.1 . . ?
C2S C1S H1SD 110.1 . . ?
C1S C2S H2SC 110.4 . . ?
C1S C2S H2SD 110.4 . . ?
H2SC C2S H2SD 108.6 . . ?
C3S C2S C1S 106.5(13) . . ?
C3S C2S H2SC 110.4 . . ?
C3S C2S H2SD 110.4 . . ?
C2S C3S H3SC 108.4 . . ?
C2S C3S H3SD 108.4 . . ?
C2S C3S C4S 115.4(15) . . ?
H3SC C3S H3SD 107.5 . . ?
C4S C3S H3SC 108.4 . . ?
C4S C3S H3SD 108.4 . . ?
O1S C4S H4SC 110.8 . . ?
O1S C4S H4SD 110.8 . . ?
C3S C4S O1S 104.6(12) . . ?
C3S C4S H4SC 110.8 . . ?
C3S C4S H4SD 110.8 . . ?
H4SC C4S H4SD 108.9 . . ?
O2S C5S' H5SC 109.2 . . ?
O2S C5S' H5SD 109.2 . . ?
H5SC C5S' H5SD 107.9 . . ?
C6S' C5S' O2S 112.0(16) . . ?
C6S' C5S' H5SC 109.2 . . ?
C6S' C5S' H5SD 109.2 . . ?
C7S C6S' H6SC 109.5 . . ?
C7S C6S' H6SD 109.5 . . ?
C5S' C6S' C7S 110.7(16) . . ?
C5S' C6S' H6SC 109.5 . . ?
C5S' C6S' H6SD 109.5 . . ?
H6SC C6S' H6SD 108.1 . . ?
O3S C9S' H9SC 110.4 . . ?
O3S C9S' H9SD 110.4 . . ?
O3S C9S' C10X 106.8(9) . . ?
H9SC C9S' H9SD 108.6 . . ?
C10X C9S' H9SC 110.4 . . ?
C10X C9S' H9SD 110.4 . . ?
C9S' C10X H10C 110.6 . . ?
C9S' C10X H10D 110.6 . . ?
H10C C10X H10D 108.7 . . ?
C11X C10X C9S' 105.9(10) . . ?
C11X C10X H10C 110.6 . . ?
C11X C10X H10D 110.6 . . ?
C10X C11X H11C 110.6 . . ?
C10X C11X H11D 110.6 . . ?
C10X C11X C12X 105.8(11) . . ?
H11C C11X H11D 108.7 . . ?
C12X C11X H11C 110.6 . . ?
C12X C11X H11D 110.6 . . ?
O3S C12X C11X 107.6(11) . . ?
O3S C12X H12C 110.2 . . ?
O3S C12X H12D 110.2 . . ?
C11X C12X H12C 110.2 . . ?
C11X C12X H12D 110.2 . . ?
H12C C12X H12D 108.5 . . ?
O4S C13X H13C 110.8 . . ?
O4S C13X H13D 110.8 . . ?
O4S C13X C14X 104.6(9) . . ?
H13C C13X H13D 108.9 . . ?
C14X C13X H13C 110.8 . . ?
C14X C13X H13D 110.8 . . ?
C13X C14X H14C 111.2 . . ?
C13X C14X H14D 111.2 . . ?
H14C C14X H14D 109.1 . . ?
C15X C14X C13X 102.7(11) . . ?
C15X C14X H14C 111.2 . . ?
C15X C14X H14D 111.2 . . ?
C14X C15X H15C 110.0 . . ?
C14X C15X H15D 110.0 . . ?
C14X C15X C16X 108.6(12) . . ?
H15C C15X H15D 108.4 . . ?
C16X C15X H15C 110.0 . . ?
C16X C15X H15D 110.0 . . ?
O4S C16X C15X 106.7(10) . . ?
O4S C16X H16C 110.4 . . ?
O4S C16X H16D 110.4 . . ?
C15X C16X H16C 110.4 . . ?
C15X C16X H16D 110.4 . . ?
H16C C16X H16D 108.6 . . ?
O5S C17X H17C 110.3 . . ?
O5S C17X H17D 110.3 . . ?
H17C C17X H17D 108.5 . . ?
C18X C17X O5S 107(2) . . ?
C18X C17X H17C 110.3 . . ?
C18X C17X H17D 110.3 . . ?
C17X C18X H18C 110.0 . . ?
C17X C18X H18D 110.0 . . ?
C17X C18X C19X 109(3) . . ?
H18C C18X H18D 108.3 . . ?
C19X C18X H18C 110.0 . . ?
C19X C18X H18D 110.0 . . ?
C18X C19X H19C 110.3 . . ?
C18X C19X H19D 110.3 . . ?
H19C C19X H19D 108.5 . . ?
C20X C19X C18X 107(3) . . ?
C20X C19X H19C 110.3 . . ?
C20X C19X H19D 110.3 . . ?
O5S C20X H20C 110.7 . . ?
O5S C20X H20D 110.7 . . ?
C19X C20X O5S 105(3) . . ?
C19X C20X H20C 110.7 . . ?
C19X C20X H20D 110.7 . . ?
H20C C20X H20D 108.8 . . ?
C21S O6S C24S 106.6(8) . . ?
O6S C21S H21A 109.7 . . ?
O6S C21S H21B 109.7 . . ?
O6S C21S C22S 109.9(10) . . ?
H21A C21S H21B 108.2 . . ?
C22S C21S H21A 109.7 . . ?
C22S C21S H21B 109.7 . . ?
C21S C22S H22A 110.2 . . ?
C21S C22S H22B 110.2 . . ?
C21S C22S C23S 107.5(10) . . ?
H22A C22S H22B 108.5 . . ?
C23S C22S H22A 110.2 . . ?
C23S C22S H22B 110.2 . . ?
C22S C23S H23A 111.2 . . ?
C22S C23S H23B 111.2 . . ?
C22S C23S C24S 102.8(9) . . ?
H23A C23S H23B 109.1 . . ?
C24S C23S H23A 111.2 . . ?
C24S C23S H23B 111.2 . . ?
O6S C24S C23S 107.7(9) . . ?
O6S C24S H24A 110.2 . . ?
O6S C24S H24B 110.2 . . ?
C23S C24S H24A 110.2 . . ?
C23S C24S H24B 110.2 . . ?
H24A C24S H24B 108.5 . . ?
C26 C25 C30 115.1(8) . . ?
C26 C25 B1 124.9(8) . . ?
C30 C25 B1 120.0(8) . . ?
C25 C26 H26 118.6 . . ?
C25 C26 C27 122.9(9) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(9) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(9) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(10) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 118.7 . . ?
C29 C30 C25 122.6(9) . . ?
C29 C30 H30 118.7 . . ?
C32 C31 B1 120.5(8) . . ?
C36 C31 C32 113.7(8) . . ?
C36 C31 B1 125.8(8) . . ?
C31 C32 H32 118.4 . . ?
C33 C32 C31 123.1(9) . . ?
C33 C32 H32 118.4 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(9) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(9) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(9) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 124.4(9) . . ?
C31 C36 H36 117.8 . . ?
C35 C36 H36 117.8 . . ?
C38 C37 C42 113.5(8) . . ?
C38 C37 B1 126.6(7) . . ?
C42 C37 B1 119.8(8) . . ?
C37 C38 H38 117.7 . . ?
C39 C38 C37 124.6(8) . . ?
C39 C38 H38 117.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(8) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.9 . . ?
C39 C40 C41 118.1(8) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(8) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 118.6 . . ?
C41 C42 C37 122.8(9) . . ?
C41 C42 H42 118.6 . . ?
C44 C43 C48 115.2(8) . . ?
C44 C43 B1 126.5(8) . . ?
C48 C43 B1 118.1(7) . . ?
C43 C44 H44 117.9 . . ?
C45 C44 C43 124.2(10) . . ?
C45 C44 H44 117.9 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(11) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 120.9 . . ?
C45 C46 C47 118.2(9) . . ?
C47 C46 H46 120.9 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.0(9) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C43 120.1(9) . . ?
C25 B1 C31 110.6(7) . . ?
C25 B1 C37 110.0(6) . . ?
C25 B1 C43 109.9(7) . . ?
C37 B1 C31 110.2(7) . . ?
C37 B1 C43 109.4(7) . . ?
C43 B1 C31 106.8(6) . . ?
C28X O6X C25X 107.8(17) . . ?
O6X C25X H25A 109.6 . . ?
O6X C25X H25B 109.6 . . ?
H25A C25X H25B 108.1 . . ?
C26X C25X O6X 110(2) . . ?
C26X C25X H25A 109.6 . . ?
C26X C25X H25B 109.6 . . ?
C25X C26X H26A 109.2 . . ?
C25X C26X H26B 109.2 . . ?
C25X C26X C27X 112(2) . . ?
H26A C26X H26B 107.9 . . ?
C27X C26X H26A 109.2 . . ?
C27X C26X H26B 109.2 . . ?
C26X C27X H27A 111.1 . . ?
C26X C27X H27B 111.1 . . ?
C26X C27X C28X 103.4(17) . . ?
H27A C27X H27B 109.0 . . ?
C28X C27X H27A 111.1 . . ?
C28X C27X H27B 111.1 . . ?
O6X C28X C27X 102.0(14) . . ?
O6X C28X H28A 111.4 . . ?
O6X C28X H28B 111.4 . . ?
C27X C28X H28A 111.4 . . ?
C27X C28X H28B 111.4 . . ?
H28A C28X H28B 109.2 . . ?
C53 O7S C54 110.3(16) . 3_765 ?
O7S C53 H53A 109.0 . . ?
O7S C53 H53B 109.0 . . ?
O7S C53 C54 112.8(15) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
O7S C54 C53 118.1(12) 3_765 . ?
O7S C54 H54A 107.8 3_765 . ?
O7S C54 H54B 107.8 3_765 . ?
C53 C54 H54A 107.8 . . ?
C53 C54 H54B 107.8 . . ?
H54A C54 H54B 107.1 . . ?
C25S O6S' C28S 118(3) . . ?
O6S' C25S H25C 109.4 . . ?
O6S' C25S H25D 109.4 . . ?
O6S' C25S C26S 111(3) . . ?
H25C C25S H25D 108.0 . . ?
C26S C25S H25C 109.4 . . ?
C26S C25S H25D 109.4 . . ?
C25S C26S H26C 110.1 . . ?
C25S C26S H26D 110.1 . . ?
H26C C26S H26D 108.4 . . ?
C27S C26S C25S 108(3) . . ?
C27S C26S H26C 110.1 . . ?
C27S C26S H26D 110.1 . . ?
C26S C27S H27C 112.1 . . ?
C26S C27S H27D 112.1 . . ?
C26S C27S C28S 98(2) . . ?
H27C C27S H27D 109.8 . . ?
C28S C27S H27C 112.1 . . ?
C28S C27S H27D 112.1 . . ?
O6S' C28S C27S 96.4(18) . . ?
O6S' C28S H28C 112.5 . . ?
O6S' C28S H28D 112.5 . . ?
C27S C28S H28C 112.5 . . ?
C27S C28S H28D 112.5 . . ?
H28C C28S H28D 110.0 . . ?
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
Dy1 O1 2.159(4) . ?
Dy1 O1S 2.424(5) . ?
Dy1 O2 2.168(4) . ?
Dy1 O2S 2.380(5) . ?
Dy1 O3S 2.399(5) . ?
Dy1 O4S 2.381(5) . ?
Dy1 O5S 2.403(5) . ?
F1 C2 1.355(7) . ?
F2 C3 1.336(7) . ?
F3 C5 1.352(7) . ?
F4 C6 1.353(8) . ?
F5 C8 1.347(8) . ?
F6 C9 1.336(9) . ?
F7 C10 1.336(8) . ?
F8 C11 1.350(9) . ?
F9 C12 1.347(8) . ?
F10 C14 1.361(8) . ?
F11 C15 1.351(8) . ?
F12 C17 1.354(8) . ?
F13 C18 1.350(8) . ?
F14 C20 1.341(9) . ?
F15 C21 1.344(10) . ?
F16 C22 1.346(9) . ?
F17 C23 1.334(9) . ?
F18 C24 1.348(9) . ?
O1 C1 1.289(7) . ?
O1S C1S' 1.42(2) . ?
O1S C4S' 1.47(3) . ?
O1S C1S 1.503(13) . ?
O1S C4S 1.467(18) . ?
O2 C13 1.295(8) . ?
O2S C8S 1.444(10) . ?
O2S C5S 1.518(17) . ?
O2S C5S' 1.465(17) . ?
O3S C9S 1.59(5) . ?
O3S C12S 1.55(6) . ?
O3S C9S' 1.448(13) . ?
O3S C12X 1.446(16) . ?
O4S C13S 1.50(4) . ?
O4S C16S 1.43(4) . ?
O4S C13X 1.453(11) . ?
O4S C16X 1.436(12) . ?
O5S C17S 1.513(16) . ?
O5S C20S 1.450(16) . ?
O5S C17X 1.40(3) . ?
O5S C20X 1.48(3) . ?
C1 C2 1.392(9) . ?
C1 C6 1.414(10) . ?
C2 C3 1.375(9) . ?
C3 C4 1.395(9) . ?
C4 C5 1.403(9) . ?
C4 C7 1.478(9) . ?
C5 C6 1.359(9) . ?
C7 C8 1.388(10) . ?
C7 C12 1.382(10) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S H7SC 0.9900 . ?
C7S H7SD 0.9900 . ?
C7S C8S 1.458(11) . ?
C7S C6S 1.56(2) . ?
C7S C6S' 1.54(2) . ?
C8 C9 1.363(10) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9 C10 1.378(12) . ?
C10 C11 1.369(12) . ?
C11 C12 1.388(10) . ?
C13 C14 1.389(10) . ?
C13 C18 1.388(9) . ?
C14 C15 1.387(10) . ?
C15 C16 1.372(10) . ?
C16 C17 1.372(10) . ?
C16 C19 1.480(10) . ?
C17 C18 1.381(10) . ?
C19 C20 1.385(11) . ?
C19 C24 1.374(10) . ?
C20 C21 1.391(11) . ?
C21 C22 1.367(13) . ?
C22 C23 1.364(13) . ?
C23 C24 1.379(11) . ?
C1S' H1SA 0.9900 . ?
C1S' H1SB 0.9900 . ?
C1S' C2S' 1.49(3) . ?
C2S' H2SA 0.9900 . ?
C2S' H2SB 0.9900 . ?
C2S' C3S' 1.13(3) . ?
C3S' H3SA 0.9900 . ?
C3S' H3SB 0.9900 . ?
C3S' C4S' 1.48(4) . ?
C4S' H4SA 0.9900 . ?
C4S' H4SB 0.9900 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.25(2) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.30(6) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C10S C11S 1.28(7) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C11S C12S 1.78(9) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C13S C14S 1.57(6) . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C14S C15S 1.50(8) . ?
C15S H15A 0.9900 . ?
C15S H15B 0.9900 . ?
C15S C16S 1.37(7) . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?
C17S H17A 0.9900 . ?
C17S H17B 0.9900 . ?
C17S C18S 1.41(2) . ?
C18S H18A 0.9900 . ?
C18S H18B 0.9900 . ?
C18S C19S 1.48(3) . ?
C19S H19A 0.9900 . ?
C19S H19B 0.9900 . ?
C19S C20S 1.54(3) . ?
C20S H20A 0.9900 . ?
C20S H20B 0.9900 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C1S C2S 1.468(18) . ?
C2S H2SC 0.9900 . ?
C2S H2SD 0.9900 . ?
C2S C3S 1.294(19) . ?
C3S H3SC 0.9900 . ?
C3S H3SD 0.9900 . ?
C3S C4S 1.46(2) . ?
C4S H4SC 0.9900 . ?
C4S H4SD 0.9900 . ?
C5S' H5SC 0.9900 . ?
C5S' H5SD 0.9900 . ?
C5S' C6S' 1.25(2) . ?
C6S' H6SC 0.9900 . ?
C6S' H6SD 0.9900 . ?
C9S' H9SC 0.9900 . ?
C9S' H9SD 0.9900 . ?
C9S' C10X 1.509(16) . ?
C10X H10C 0.9900 . ?
C10X H10D 0.9900 . ?
C10X C11X 1.453(17) . ?
C11X H11C 0.9900 . ?
C11X H11D 0.9900 . ?
C11X C12X 1.49(2) . ?
C12X H12C 0.9900 . ?
C12X H12D 0.9900 . ?
C13X H13C 0.9900 . ?
C13X H13D 0.9900 . ?
C13X C14X 1.545(15) . ?
C14X H14C 0.9900 . ?
C14X H14D 0.9900 . ?
C14X C15X 1.402(18) . ?
C15X H15C 0.9900 . ?
C15X H15D 0.9900 . ?
C15X C16X 1.507(19) . ?
C16X H16C 0.9900 . ?
C16X H16D 0.9900 . ?
C17X H17C 0.9900 . ?
C17X H17D 0.9900 . ?
C17X C18X 1.39(4) . ?
C18X H18C 0.9900 . ?
C18X H18D 0.9900 . ?
C18X C19X 1.51(5) . ?
C19X H19C 0.9900 . ?
C19X H19D 0.9900 . ?
C19X C20X 1.40(5) . ?
C20X H20C 0.9900 . ?
C20X H20D 0.9900 . ?
O6S C21S 1.393(12) . ?
O6S C24S 1.402(11) . ?
C21S H21A 0.9900 . ?
C21S H21B 0.9900 . ?
C21S C22S 1.401(13) . ?
C22S H22A 0.9900 . ?
C22S H22B 0.9900 . ?
C22S C23S 1.484(14) . ?
C23S H23A 0.9900 . ?
C23S H23B 0.9900 . ?
C23S C24S 1.490(13) . ?
C24S H24A 0.9900 . ?
C24S H24B 0.9900 . ?
C25 C26 1.389(11) . ?
C25 C30 1.406(11) . ?
C25 B1 1.622(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.404(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.358(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.406(12) . ?
C31 C36 1.377(11) . ?
C31 B1 1.666(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.359(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(11) . ?
C37 C42 1.393(11) . ?
C37 B1 1.646(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.356(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(11) . ?
C43 C48 1.427(11) . ?
C43 B1 1.665(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.360(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.355(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.406(12) . ?
O6X C25X 1.50(3) . ?
O6X C28X 1.46(2) . ?
C25X H25A 0.9900 . ?
C25X H25B 0.9900 . ?
C25X C26X 1.36(4) . ?
C26X H26A 0.9900 . ?
C26X H26B 0.9900 . ?
C26X C27X 1.45(3) . ?
C27X H27A 0.9900 . ?
C27X H27B 0.9900 . ?
C27X C28X 1.69(3) . ?
C28X H28A 0.9900 . ?
C28X H28B 0.9900 . ?
O7S C53 1.225(18) . ?
O7S C54 1.319(17) 3_765 ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.453(16) . ?
C54 O7S 1.319(17) 3_765 ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O6S' C25S 1.07(4) . ?
O6S' C28S 1.45(3) . ?
C25S H25C 0.9900 . ?
C25S H25D 0.9900 . ?
C25S C26S 1.373(19) . ?
C26S H26C 0.9900 . ?
C26S H26D 0.9900 . ?
C26S C27S 1.37(4) . ?
C27S H27C 0.9900 . ?
C27S H27D 0.9900 . ?
C27S C28S 1.58(4) . ?
C28S H28C 0.9900 . ?
C28S H28D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 95.5(16) . . . . ?
Dy1 O1 C1 C6 -82.6(17) . . . . ?
Dy1 O1S C1S' C2S' 153.4(14) . . . . ?
Dy1 O1S C4S' C3S' -155.8(16) . . . . ?
Dy1 O1S C1S C2S 177.1(8) . . . . ?
Dy1 O1S C4S C3S -177.6(8) . . . . ?
Dy1 O2 C13 C14 -32(2) . . . . ?
Dy1 O2 C13 C18 149.8(17) . . . . ?
Dy1 O2S C8S C7S 174.8(6) . . . . ?
Dy1 O2S C5S C6S -175.8(13) . . . . ?
Dy1 O2S C5S' C6S' -175.1(15) . . . . ?
Dy1 O3S C9S C10S -157(3) . . . . ?
Dy1 O3S C12S C11S 144(3) . . . . ?
Dy1 O3S C9S' C10X 175.6(7) . . . . ?
Dy1 O3S C12X C11X 169.7(9) . . . . ?
Dy1 O4S C13S C14S -132(2) . . . . ?
Dy1 O4S C16S C15S 139(3) . . . . ?
Dy1 O4S C13X C14X -144.9(7) . . . . ?
Dy1 O4S C16X C15X 159.8(9) . . . . ?
Dy1 O5S C17S C18S 178.1(9) . . . . ?
Dy1 O5S C20S C19S -160.7(12) . . . . ?
Dy1 O5S C17X C18X -172.5(15) . . . . ?
Dy1 O5S C20X C19X 166(2) . . . . ?
F1 C2 C3 F2 -1.9(10) . . . . ?
F1 C2 C3 C4 -179.5(6) . . . . ?
F2 C3 C4 C5 -177.2(6) . . . . ?
F2 C3 C4 C7 2.8(10) . . . . ?
F3 C5 C6 F4 -1.2(11) . . . . ?
F3 C5 C6 C1 -179.7(7) . . . . ?
F5 C8 C9 F6 -0.5(11) . . . . ?
F5 C8 C9 C10 176.9(7) . . . . ?
F6 C9 C10 F7 -2.5(12) . . . . ?
F6 C9 C10 C11 178.3(7) . . . . ?
F7 C10 C11 F8 -0.9(13) . . . . ?
F7 C10 C11 C12 -178.3(7) . . . . ?
F8 C11 C12 F9 0.1(11) . . . . ?
F8 C11 C12 C7 -179.1(7) . . . . ?
F10 C14 C15 F11 1.0(10) . . . . ?
F10 C14 C15 C16 -179.1(7) . . . . ?
F11 C15 C16 C17 -178.6(6) . . . . ?
F11 C15 C16 C19 2.2(11) . . . . ?
F12 C17 C18 F13 0.2(10) . . . . ?
F12 C17 C18 C13 178.5(6) . . . . ?
F14 C20 C21 F15 0.4(13) . . . . ?
F14 C20 C21 C22 -178.5(8) . . . . ?
F15 C21 C22 F16 -0.6(14) . . . . ?
F15 C21 C22 C23 -179.7(8) . . . . ?
F16 C22 C23 F17 0.2(13) . . . . ?
F16 C22 C23 C24 -178.7(7) . . . . ?
F17 C23 C24 F18 -1.4(11) . . . . ?
F17 C23 C24 C19 -178.1(7) . . . . ?
O1 C1 C2 F1 2.3(11) . . . . ?
O1 C1 C2 C3 -177.3(7) . . . . ?
O1 C1 C6 F4 -2.8(11) . . . . ?
O1 C1 C6 C5 175.8(7) . . . . ?
O1S C1S' C2S' C3S' -9(4) . . . . ?
O1S C1S C2S C3S 9.5(18) . . . . ?
O2 C13 C14 F10 -1.5(10) . . . . ?
O2 C13 C14 C15 178.1(7) . . . . ?
O2 C13 C18 F13 -0.4(10) . . . . ?
O2 C13 C18 C17 -178.6(6) . . . . ?
O2S C5S C6S C7S -6(2) . . . . ?
O2S C5S' C6S' C7S 6(2) . . . . ?
O3S C9S C10S C11S 15(7) . . . . ?
O3S C9S' C10X C11X 17.9(14) . . . . ?
O4S C13S C14S C15S -28(4) . . . . ?
O4S C13X C14X C15X -33.6(13) . . . . ?
O5S C17S C18S C19S -13.1(18) . . . . ?
O5S C17X C18X C19X 6(3) . . . . ?
C1 C2 C3 F2 177.7(6) . . . . ?
C1 C2 C3 C4 0.1(11) . . . . ?
C2 C1 C6 F4 179.0(6) . . . . ?
C2 C1 C6 C5 -2.4(11) . . . . ?
C2 C3 C4 C5 0.4(10) . . . . ?
C2 C3 C4 C7 -179.6(7) . . . . ?
C3 C4 C5 F3 -179.1(6) . . . . ?
C3 C4 C5 C6 -2.0(11) . . . . ?
C3 C4 C7 C8 53.9(10) . . . . ?
C3 C4 C7 C12 -126.8(8) . . . . ?
C4 C5 C6 F4 -178.3(6) . . . . ?
C4 C5 C6 C1 3.2(12) . . . . ?
C4 C7 C8 F5 1.8(11) . . . . ?
C4 C7 C8 C9 -179.3(7) . . . . ?
C4 C7 C12 F9 2.0(10) . . . . ?
C4 C7 C12 C11 -178.8(7) . . . . ?
C5 C4 C7 C8 -126.1(8) . . . . ?
C5 C4 C7 C12 53.2(10) . . . . ?
C6 C1 C2 F1 -179.5(6) . . . . ?
C6 C1 C2 C3 0.8(11) . . . . ?
C7 C4 C5 F3 0.9(10) . . . . ?
C7 C4 C5 C6 178.0(7) . . . . ?
C7 C8 C9 F6 -179.4(7) . . . . ?
C7 C8 C9 C10 -2.0(12) . . . . ?
C8 C7 C12 F9 -178.7(6) . . . . ?
C8 C7 C12 C11 0.5(11) . . . . ?
C8 C9 C10 F7 -179.9(7) . . . . ?
C8 C9 C10 C11 0.8(13) . . . . ?
C8S O2S C5S C6S 15.6(19) . . . . ?
C8S O2S C5S' C6S' -16(2) . . . . ?
C8S C7S C6S C5S -5(2) . . . . ?
C8S C7S C6S' C5S' 7(2) . . . . ?
C9 C10 C11 F8 178.4(7) . . . . ?
C9 C10 C11 C12 1.0(13) . . . . ?
C10 C11 C12 F9 177.6(7) . . . . ?
C10 C11 C12 C7 -1.6(12) . . . . ?
C12 C7 C8 F5 -177.5(6) . . . . ?
C12 C7 C8 C9 1.3(11) . . . . ?
C13 C14 C15 F11 -178.5(7) . . . . ?
C13 C14 C15 C16 1.3(12) . . . . ?
C14 C13 C18 F13 -178.7(6) . . . . ?
C14 C13 C18 C17 3.1(10) . . . . ?
C14 C15 C16 C17 1.6(11) . . . . ?
C14 C15 C16 C19 -177.6(7) . . . . ?
C15 C16 C17 F12 179.2(6) . . . . ?
C15 C16 C17 C18 -2.1(11) . . . . ?
C15 C16 C19 C20 62.6(10) . . . . ?
C15 C16 C19 C24 -115.0(9) . . . . ?
C16 C17 C18 F13 -178.5(6) . . . . ?
C16 C17 C18 C13 -0.3(11) . . . . ?
C16 C19 C20 F14 1.8(12) . . . . ?
C16 C19 C20 C21 -176.7(8) . . . . ?
C16 C19 C24 F18 -0.4(11) . . . . ?
C16 C19 C24 C23 176.2(7) . . . . ?
C17 C16 C19 C20 -116.5(9) . . . . ?
C17 C16 C19 C24 65.9(10) . . . . ?
C18 C13 C14 F10 176.9(6) . . . . ?
C18 C13 C14 C15 -3.5(11) . . . . ?
C19 C16 C17 F12 -1.7(11) . . . . ?
C19 C16 C17 C18 177.1(7) . . . . ?
C19 C20 C21 F15 179.0(8) . . . . ?
C19 C20 C21 C22 0.1(14) . . . . ?
C20 C19 C24 F18 -178.2(7) . . . . ?
C20 C19 C24 C23 -1.5(12) . . . . ?
C20 C21 C22 F16 178.3(8) . . . . ?
C20 C21 C22 C23 -0.8(15) . . . . ?
C21 C22 C23 F17 179.4(8) . . . . ?
C21 C22 C23 C24 0.4(14) . . . . ?
C22 C23 C24 F18 177.5(7) . . . . ?
C22 C23 C24 C19 0.9(13) . . . . ?
C24 C19 C20 F14 179.6(7) . . . . ?
C24 C19 C20 C21 1.1(12) . . . . ?
C1S' O1S C4S' C3S' -18(2) . . . . ?
C1S' C2S' C3S' C4S' -3(4) . . . . ?
C2S' C3S' C4S' O1S 14(4) . . . . ?
C4S' O1S C1S' C2S' 16(2) . . . . ?
C5S O2S C8S C7S -18.5(13) . . . . ?
C6S C7S C8S O2S 14.7(14) . . . . ?
C9S O3S C12S C11S -30(4) . . . . ?
C9S C10S C11S C12S -36(7) . . . . ?
C10S C11S C12S O3S 39(5) . . . . ?
C12S O3S C9S C10S 17(5) . . . . ?
C13S O4S C16S C15S -31(5) . . . . ?
C13S C14S C15S C16S 14(7) . . . . ?
C14S C15S C16S O4S 9(7) . . . . ?
C16S O4S C13S C14S 38(4) . . . . ?
C17S O5S C20S C19S 26.3(16) . . . . ?
C17S C18S C19S C20S 29(2) . . . . ?
C18S C19S C20S O5S -34.0(19) . . . . ?
C20S O5S C17S C18S -9.2(15) . . . . ?
C1S O1S C4S C3S 11.9(13) . . . . ?
C1S C2S C3S C4S -2(2) . . . . ?
C2S C3S C4S O1S -7(2) . . . . ?
C4S O1S C1S C2S -13.4(13) . . . . ?
C5S' O2S C8S C7S 20.2(13) . . . . ?
C6S' C7S C8S O2S -16.8(14) . . . . ?
C9S' O3S C12X C11X -9.9(13) . . . . ?
C9S' C10X C11X C12X -23.6(15) . . . . ?
C10X C11X C12X O3S 21.1(15) . . . . ?
C12X O3S C9S' C10X -4.8(12) . . . . ?
C13X O4S C16X C15X -14.5(14) . . . . ?
C13X C14X C15X C16X 24.8(17) . . . . ?
C14X C15X C16X O4S -7.6(18) . . . . ?
C16X O4S C13X C14X 29.4(11) . . . . ?
C17X O5S C20X C19X -5(3) . . . . ?
C17X C18X C19X C20X -10(4) . . . . ?
C18X C19X C20X O5S 9(4) . . . . ?
C20X O5S C17X C18X -1(3) . . . . ?
O6S C21S C22S C23S -10.5(17) . . . . ?
C21S O6S C24S C23S -23.8(13) . . . . ?
C21S C22S C23S C24S -4.0(16) . . . . ?
C22S C23S C24S O6S 16.9(14) . . . . ?
C24S O6S C21S C22S 21.5(15) . . . . ?
C25 C26 C27 C28 1.3(13) . . . . ?
C26 C25 C30 C29 -2.1(12) . . . . ?
C26 C25 B1 C31 111.9(8) . . . . ?
C26 C25 B1 C37 -126.3(8) . . . . ?
C26 C25 B1 C43 -5.8(11) . . . . ?
C26 C27 C28 C29 -3.0(13) . . . . ?
C27 C28 C29 C30 2.1(14) . . . . ?
C28 C29 C30 C25 0.5(14) . . . . ?
C30 C25 C26 C27 1.2(12) . . . . ?
C30 C25 B1 C31 -65.7(9) . . . . ?
C30 C25 B1 C37 56.1(10) . . . . ?
C30 C25 B1 C43 176.6(7) . . . . ?
C31 C32 C33 C34 0.6(13) . . . . ?
C32 C31 C36 C35 -0.4(12) . . . . ?
C32 C31 B1 C25 -171.3(7) . . . . ?
C32 C31 B1 C37 67.0(9) . . . . ?
C32 C31 B1 C43 -51.8(10) . . . . ?
C32 C33 C34 C35 -0.8(13) . . . . ?
C33 C34 C35 C36 0.4(13) . . . . ?
C34 C35 C36 C31 0.2(13) . . . . ?
C36 C31 C32 C33 0.0(12) . . . . ?
C36 C31 B1 C25 10.0(11) . . . . ?
C36 C31 B1 C37 -111.7(9) . . . . ?
C36 C31 B1 C43 129.5(8) . . . . ?
C37 C38 C39 C40 1.3(12) . . . . ?
C38 C37 C42 C41 -2.2(12) . . . . ?
C38 C37 B1 C25 -132.0(8) . . . . ?
C38 C37 B1 C31 -9.9(11) . . . . ?
C38 C37 B1 C43 107.2(8) . . . . ?
C38 C39 C40 C41 -3.1(12) . . . . ?
C39 C40 C41 C42 2.3(13) . . . . ?
C40 C41 C42 C37 0.4(13) . . . . ?
C42 C37 C38 C39 1.4(11) . . . . ?
C42 C37 B1 C25 50.0(10) . . . . ?
C42 C37 B1 C31 172.1(7) . . . . ?
C42 C37 B1 C43 -70.8(9) . . . . ?
C43 C44 C45 C46 -2.1(16) . . . . ?
C44 C43 C48 C47 -0.1(12) . . . . ?
C44 C43 B1 C25 -102.9(10) . . . . ?
C44 C43 B1 C31 137.1(9) . . . . ?
C44 C43 B1 C37 17.9(11) . . . . ?
C44 C45 C46 C47 2.4(15) . . . . ?
C45 C46 C47 C48 -1.7(15) . . . . ?
C46 C47 C48 C43 0.6(14) . . . . ?
C48 C43 C44 C45 0.9(13) . . . . ?
C48 C43 B1 C25 72.1(9) . . . . ?
C48 C43 B1 C31 -47.8(10) . . . . ?
C48 C43 B1 C37 -167.1(7) . . . . ?
B1 C25 C26 C27 -176.5(7) . . . . ?
B1 C25 C30 C29 175.7(8) . . . . ?
B1 C31 C32 C33 -178.9(8) . . . . ?
B1 C31 C36 C35 178.4(8) . . . . ?
B1 C37 C38 C39 -176.8(7) . . . . ?
B1 C37 C42 C41 176.1(8) . . . . ?
B1 C43 C44 C45 176.1(9) . . . . ?
B1 C43 C48 C47 -175.7(8) . . . . ?
O6X C25X C26X C27X 17(4) . . . . ?
C25X O6X C28X C27X 18(2) . . . . ?
C25X C26X C27X C28X -5(3) . . . . ?
C26X C27X C28X O6X -9(2) . . . . ?
C28X O6X C25X C26X -23(3) . . . . ?
O7S C53 C54 O7S -49(2) . . . 3_765 ?
C54 O7S C53 C54 46(2) 3_765 . . . ?
O6S' C25S C26S C27S 24(6) . . . . ?
C25S O6S' C28S C27S -13(5) . . . . ?
C25S C26S C27S C28S -29(4) . . . . ?
C26S C27S C28S O6S' 24(3) . . . . ?
C28S O6S' C25S C26S -4(6) . . . . ?
