#------------------------------------------------------------------------------
#$Date: 2021-12-22 05:27:40 +0200 (Wed, 22 Dec 2021) $
#$Revision: 271584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565825.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1565825
loop_
_publ_author_name
'Matsumoto, Mao'
'Nagayama, Natsumi'
'Hirose, Ryo'
'Takeshita, Kei'
'Ishii, Tomohiko'
_publ_section_title
;
 Methyl α-<small>L</small>-sorboside monohydrate
;
_journal_coeditor_code           BV4043
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x211325
_journal_paper_doi               10.1107/S2414314621013250
_journal_volume                  6
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_iupac          'C7 H14 O6, H2 O1'
_chemical_formula_moiety         'C7 H14 O6, H2 O1'
_chemical_formula_sum            'C7 H16 O7'
_chemical_formula_weight         212.20
_chemical_name_systematic
;
Methyl α-l-sorboside monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_cell_angle_alpha                82.458(6)
_cell_angle_beta                 72.596(5)
_cell_angle_gamma                65.476(5)
_cell_formula_units_Z            2
_cell_length_a                   6.7320(5)
_cell_length_b                   7.7574(5)
_cell_length_c                   10.6128(8)
_cell_measurement_reflns_used    5608
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      4.37
_cell_volume                     481.13(6)
_computing_cell_refinement
;
CrystalStructure (Rigaku, 2019)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2009)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2009)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve  (Bourhis et al.,  2015)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5541
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.205
_diffrn_reflns_theta_min         4.366
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.444
_refine_ls_abs_structure_details
;
Flack x determined using 1053 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.10(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0478
_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)+(0.0704P)²+0.1060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                2751
_reflns_number_total             2880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bv4043sup1.cif
_cod_data_source_block           I
_cod_database_code               1565825
_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_min   0.894
_shelx_estimated_absorpt_t_max   0.894
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O3 0.3171(6) -0.0810(5) 0.6471(5) 0.0640(11) Uani d 1 . .
H H3A 0.382215 -0.200873 0.640005 0.096 Uiso d 1 . .
H H3B 0.176598 -0.058481 0.675652 0.096 Uiso d 1 . .
O O4 0.3946(9) 0.0979(7) 0.4096(5) 0.0750(13) Uani d 1 . .
H H4A 0.330101 0.051068 0.478141 0.113 Uiso d 1 . .
H H4B 0.327723 0.101353 0.352282 0.113 Uiso d 1 . .
O O11 0.8495(5) -0.0155(4) 0.6286(3) 0.0423(7) Uani d 1 . .
H H11 0.842(12) 0.045(11) 0.540(8) 0.08(2) Uiso d 1 . .
O O12 0.4941(5) 0.3476(4) 0.8818(3) 0.0373(7) Uani d 1 . .
O O13 0.4864(4) 0.5035(4) 0.6457(3) 0.0361(6) Uani d 1 . .
H H13 0.483156 0.457826 0.581277 0.054 Uiso calc 1 . .
O O14 0.8089(5) 0.6575(4) 0.6023(3) 0.0394(7) Uani d 1 . .
H H14 0.841401 0.738990 0.622566 0.059 Uiso calc 1 . .
O O15 1.0305(5) 0.5731(5) 0.8089(4) 0.0514(9) Uani d 1 . .
H H15 1.166424 0.550381 0.782309 0.077 Uiso calc 1 . .
O O16 0.8842(5) 0.1669(4) 0.8198(3) 0.0382(7) Uani d 1 . .
C C11 0.6562(7) 0.0918(6) 0.7280(5) 0.0398(10) Uani d 1 . .
H H11A 0.627277 0.008418 0.801180 0.048 Uiso calc 1 . .
H H11B 0.525403 0.144048 0.692746 0.048 Uiso calc 1 . .
C C12 0.6836(6) 0.2508(5) 0.7784(4) 0.0287(8) Uani d 1 . .
C C13 0.7011(6) 0.4015(5) 0.6724(4) 0.0285(8) Uani d 1 . .
H H13A 0.812148 0.338344 0.591341 0.034 Uiso calc 1 . .
C C14 0.7743(6) 0.5397(5) 0.7129(4) 0.0279(8) Uani d 1 . .
H H14A 0.652616 0.617405 0.785360 0.033 Uiso calc 1 . .
C C15 0.9857(7) 0.4371(6) 0.7581(5) 0.0360(9) Uani d 1 . .
H H15A 1.113508 0.370500 0.683889 0.043 Uiso calc 1 . .
C C16 0.9460(8) 0.2978(7) 0.8656(5) 0.0433(10) Uani d 1 . .
H H16A 1.082904 0.228958 0.894020 0.052 Uiso calc 1 . .
H H16B 0.826033 0.365798 0.940980 0.052 Uiso calc 1 . .
C C17 0.4524(9) 0.2445(8) 1.0017(5) 0.0505(12) Uani d 1 . .
H H17A 0.432290 0.135576 0.983637 0.076 Uiso calc 1 . .
H H17B 0.317821 0.324424 1.063570 0.076 Uiso calc 1 . .
H H17C 0.579122 0.204193 1.038288 0.076 Uiso calc 1 . .
O O21 -0.0310(5) 1.0841(4) 0.3619(3) 0.0416(7) Uani d 1 . .
H H21 -0.088305 1.198374 0.348118 0.062 Uiso calc 1 . .
O O22 0.2120(5) 0.7111(4) 0.1172(3) 0.0358(6) Uani d 1 . .
O O23 0.0693(5) 0.5868(5) 0.3561(3) 0.0382(7) Uani d 1 . .
H H23 -0.000861 0.594835 0.434404 0.057 Uiso calc 1 . .
O O24 0.4907(6) 0.3936(4) 0.4191(3) 0.0407(7) Uani d 1 . .
H H24 0.461466 0.303180 0.412308 0.061 Uiso calc 1 . .
O O25 0.8573(5) 0.4521(5) 0.2383(4) 0.0505(9) Uani d 1 . .
H H25 0.950779 0.489488 0.245670 0.076 Uiso calc 1 . .
O O26 0.3751(5) 0.8804(4) 0.1895(3) 0.0359(7) Uani d 1 . .
C C21 -0.0209(7) 0.9850(6) 0.2564(5) 0.0399(10) Uani d 1 . .
H H21A -0.034544 1.068125 0.179979 0.048 Uiso calc 1 . .
H H21B -0.146711 0.945625 0.280896 0.048 Uiso calc 1 . .
C C22 0.2012(6) 0.8120(5) 0.2214(4) 0.0299(8) Uani d 1 . .
C C23 0.2295(6) 0.6684(5) 0.3348(4) 0.0275(8) Uani d 1 . .
H H23A 0.200807 0.734529 0.415127 0.033 Uiso calc 1 . .
C C24 0.4663(7) 0.5142(5) 0.3059(4) 0.0295(8) Uani d 1 . .
H H24A 0.490914 0.439397 0.230901 0.035 Uiso calc 1 . .
C C25 0.6379(6) 0.5996(6) 0.2730(5) 0.0348(9) Uani d 1 . .
H H25A 0.621075 0.667012 0.349958 0.042 Uiso calc 1 . .
C C26 0.5985(7) 0.7374(6) 0.1591(5) 0.0424(10) Uani d 1 . .
H H26A 0.706826 0.796123 0.138250 0.051 Uiso calc 1 . .
H H26B 0.623581 0.668881 0.081840 0.051 Uiso calc 1 . .
C C27 0.1985(9) 0.8085(7) -0.0053(4) 0.0485(12) Uani d 1 . .
H H27A 0.243717 0.718954 -0.073325 0.073 Uiso calc 1 . .
H H27B 0.297456 0.874770 -0.027087 0.073 Uiso calc 1 . .
H H27C 0.045401 0.897626 0.001903 0.073 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H3A O3 H3B . . 104.5 ?
H4A O4 H4B . . 104.5 ?
C11 O11 H11 . . 111(4) ?
C12 O12 C17 . . 117.3(3) ?
C13 O13 H13 . . 109.5 ?
C14 O14 H14 . . 109.5 ?
C15 O15 H15 . . 109.5 ?
C12 O16 C16 . . 114.6(3) ?
O11 C11 H11A . . 109.0 ?
O11 C11 H11B . . 109.0 ?
O11 C11 C12 . . 112.8(3) ?
H11A C11 H11B . . 107.8 ?
C12 C11 H11A . . 109.0 ?
C12 C11 H11B . . 109.0 ?
O12 C12 O16 . . 111.9(3) ?
O12 C12 C11 . . 111.3(3) ?
O12 C12 C13 . . 105.2(3) ?
O16 C12 C11 . . 106.1(3) ?
O16 C12 C13 . . 110.3(3) ?
C11 C12 C13 . . 112.2(3) ?
O13 C13 C12 . . 109.5(3) ?
O13 C13 H13A . . 108.7 ?
O13 C13 C14 . . 108.8(3) ?
C12 C13 H13A . . 108.7 ?
C14 C13 C12 . . 112.4(3) ?
C14 C13 H13A . . 108.7 ?
O14 C14 C13 . . 107.0(3) ?
O14 C14 H14A . . 109.1 ?
O14 C14 C15 . . 111.6(3) ?
C13 C14 H14A . . 109.1 ?
C15 C14 C13 . . 110.8(3) ?
C15 C14 H14A . . 109.1 ?
O15 C15 C14 . . 107.9(3) ?
O15 C15 H15A . . 110.1 ?
O15 C15 C16 . . 109.7(4) ?
C14 C15 H15A . . 110.1 ?
C14 C15 C16 . . 108.9(3) ?
C16 C15 H15A . . 110.1 ?
O16 C16 C15 . . 110.9(4) ?
O16 C16 H16A . . 109.5 ?
O16 C16 H16B . . 109.5 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 108.1 ?
O12 C17 H17A . . 109.5 ?
O12 C17 H17B . . 109.5 ?
O12 C17 H17C . . 109.5 ?
H17A C17 H17B . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C21 O21 H21 . . 109.5 ?
C22 O22 C27 . . 117.3(3) ?
C23 O23 H23 . . 109.5 ?
C24 O24 H24 . . 109.5 ?
C25 O25 H25 . . 109.5 ?
C22 O26 C26 . . 114.6(3) ?
O21 C21 H21A . . 109.5 ?
O21 C21 H21B . . 109.5 ?
O21 C21 C22 . . 110.9(3) ?
H21A C21 H21B . . 108.1 ?
C22 C21 H21A . . 109.5 ?
C22 C21 H21B . . 109.5 ?
O22 C22 O26 . . 112.4(3) ?
O22 C22 C21 . . 111.3(3) ?
O22 C22 C23 . . 104.6(3) ?
O26 C22 C21 . . 106.0(3) ?
O26 C22 C23 . . 110.0(3) ?
C21 C22 C23 . . 112.7(3) ?
O23 C23 C22 . . 109.2(3) ?
O23 C23 H23A . . 108.8 ?
O23 C23 C24 . . 109.6(3) ?
C22 C23 H23A . . 108.8 ?
C24 C23 C22 . . 111.5(3) ?
C24 C23 H23A . . 108.8 ?
O24 C24 C23 . . 109.4(3) ?
O24 C24 H24A . . 109.3 ?
O24 C24 C25 . . 109.4(3) ?
C23 C24 H24A . . 109.3 ?
C25 C24 C23 . . 110.1(3) ?
C25 C24 H24A . . 109.3 ?
O25 C25 C24 . . 108.6(3) ?
O25 C25 H25A . . 109.6 ?
O25 C25 C26 . . 110.9(3) ?
C24 C25 H25A . . 109.6 ?
C24 C25 C26 . . 108.5(3) ?
C26 C25 H25A . . 109.6 ?
O26 C26 C25 . . 111.7(3) ?
O26 C26 H26A . . 109.3 ?
O26 C26 H26B . . 109.3 ?
C25 C26 H26A . . 109.3 ?
C25 C26 H26B . . 109.3 ?
H26A C26 H26B . . 108.0 ?
O22 C27 H27A . . 109.5 ?
O22 C27 H27B . . 109.5 ?
O22 C27 H27C . . 109.5 ?
H27A C27 H27B . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O3 H3A . 0.8500 ?
O3 H3B . 0.8500 ?
O4 H4A . 0.8502 ?
O4 H4B . 0.8500 ?
O11 H11 . 1.00(8) ?
O11 C11 . 1.417(5) ?
O12 C12 . 1.407(5) ?
O12 C17 . 1.429(5) ?
O13 H13 . 0.8200 ?
O13 C13 . 1.425(4) ?
O14 H14 . 0.8200 ?
O14 C14 . 1.414(4) ?
O15 H15 . 0.8200 ?
O15 C15 . 1.416(5) ?
O16 C12 . 1.411(5) ?
O16 C16 . 1.429(6) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C11 C12 . 1.505(6) ?
C12 C13 . 1.529(5) ?
C13 H13A . 0.9800 ?
C13 C14 . 1.505(5) ?
C14 H14A . 0.9800 ?
C14 C15 . 1.503(5) ?
C15 H15A . 0.9800 ?
C15 C16 . 1.508(6) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
O21 H21 . 0.8200 ?
O21 C21 . 1.409(5) ?
O22 C22 . 1.405(5) ?
O22 C27 . 1.423(5) ?
O23 H23 . 0.8200 ?
O23 C23 . 1.413(5) ?
O24 H24 . 0.8200 ?
O24 C24 . 1.429(5) ?
O25 H25 . 0.8200 ?
O25 C25 . 1.417(5) ?
O26 C22 . 1.413(5) ?
O26 C26 . 1.420(5) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C21 C22 . 1.519(5) ?
C22 C23 . 1.528(5) ?
C23 H23A . 0.9800 ?
C23 C24 . 1.512(5) ?
C24 H24A . 0.9800 ?
C24 C25 . 1.493(6) ?
C25 H25A . 0.9800 ?
C25 C26 . 1.514(6) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H4A O3 . 0.85 1.94 2.729(7) 153.5 yes
O11 H11 O21 1_645 1.00(8) 1.87(8) 2.799(4) 154(6) yes
O13 H13 O24 . 0.82 1.83 2.643(4) 168.7 yes
O14 H14 O11 1_565 0.82 1.94 2.719(4) 159.0 yes
O15 H15 O13 1_655 0.82 2.12 2.898(4) 158.4 yes
O21 H21 O25 1_465 0.82 2.10 2.874(4) 156.8 yes
O23 H23 O14 1_455 0.82 1.84 2.653(4) 169.4 yes
O24 H24 O4 . 0.82 1.83 2.650(5) 176.0 yes
O25 H25 O23 1_655 0.82 1.97 2.709(5) 149.9 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O11 C11 C12 O12 . . . . -176.7(3) ?
O11 C11 C12 O16 . . . . -54.8(4) ?
O11 C11 C12 C13 . . . . 65.6(4) ?
O12 C12 C13 O13 . . . . -50.8(4) ?
O12 C12 C13 C14 . . . . 70.2(4) ?
O13 C13 C14 O14 . . . . -65.1(3) ?
O13 C13 C14 C15 . . . . 173.1(3) ?
O14 C14 C15 O15 . . . . 67.4(4) ?
O14 C14 C15 C16 . . . . -173.6(3) ?
O15 C15 C16 O16 . . . . 175.8(3) ?
O16 C12 C13 O13 . . . . -171.6(3) ?
O16 C12 C13 C14 . . . . -50.6(4) ?
C11 C12 C13 O13 . . . . 70.4(4) ?
C11 C12 C13 C14 . . . . -168.6(3) ?
C12 O16 C16 C15 . . . . -60.5(5) ?
C12 C13 C14 O14 . . . . 173.5(3) ?
C12 C13 C14 C15 . . . . 51.7(4) ?
C13 C14 C15 O15 . . . . -173.4(3) ?
C13 C14 C15 C16 . . . . -54.4(4) ?
C14 C15 C16 O16 . . . . 57.9(5) ?
C16 O16 C12 O12 . . . . -61.3(4) ?
C16 O16 C12 C11 . . . . 177.1(4) ?
C16 O16 C12 C13 . . . . 55.4(4) ?
C17 O12 C12 O16 . . . . -53.3(5) ?
C17 O12 C12 C11 . . . . 65.2(5) ?
C17 O12 C12 C13 . . . . -173.1(4) ?
O21 C21 C22 O22 . . . . 179.4(3) ?
O21 C21 C22 O26 . . . . -58.1(4) ?
O21 C21 C22 C23 . . . . 62.3(5) ?
O22 C22 C23 O23 . . . . -52.9(4) ?
O22 C22 C23 C24 . . . . 68.4(4) ?
O23 C23 C24 O24 . . . . -64.1(4) ?
O23 C23 C24 C25 . . . . 175.6(3) ?
O24 C24 C25 O25 . . . . 63.4(4) ?
O24 C24 C25 C26 . . . . -176.0(3) ?
O25 C25 C26 O26 . . . . 176.8(3) ?
O26 C22 C23 O23 . . . . -173.8(3) ?
O26 C22 C23 C24 . . . . -52.5(4) ?
C21 C22 C23 O23 . . . . 68.1(4) ?
C21 C22 C23 C24 . . . . -170.6(3) ?
C22 O26 C26 C25 . . . . -59.1(5) ?
C22 C23 C24 O24 . . . . 174.8(3) ?
C22 C23 C24 C25 . . . . 54.6(4) ?
C23 C24 C25 O25 . . . . -176.3(3) ?
C23 C24 C25 C26 . . . . -55.8(4) ?
C24 C25 C26 O26 . . . . 57.6(5) ?
C26 O26 C22 O22 . . . . -60.8(4) ?
C26 O26 C22 C21 . . . . 177.4(4) ?
C26 O26 C22 C23 . . . . 55.3(4) ?
C27 O22 C22 O26 . . . . -58.5(4) ?
C27 O22 C22 C21 . . . . 60.3(5) ?
C27 O22 C22 C23 . . . . -177.8(3) ?

_cod_database_fobs_code 1565825
