#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/85/2228597.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_2228597
loop_
_publ_author_name
'Du, Zhi-Yun'
'Huang, Hua-Rong'
'Lu, Yu-Jun'
'Zhang, Kun'
'Fang, Yan-Xiong'
_publ_section_title
;
 (3E,5E)-3,5-Bis(4-hydroxy-3,5-dimethoxybenzylidene)oxan-4-one
 monohydrate
;
_journal_coeditor_code           XU5053
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3334
_journal_paper_doi               10.1107/S1600536810041930
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H24 O8, H2 O'
_chemical_formula_moiety         'C23 H24 O8, H2 O'
_chemical_formula_sum            'C23 H26 O9'
_chemical_formula_weight         446.44
_chemical_name_systematic
;
(3E,5E)-3,5-Bis(4-hydroxy-3,5-dimethoxybenzylidene)oxan-4-one
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.349(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.203(2)
_cell_length_b                   14.145(3)
_cell_length_c                   17.011(4)
_cell_measurement_reflns_used    3096
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.71
_cell_volume                     2135.4(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD 1000 area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12756
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9665
_exptl_absorpt_correction_T_min  0.9553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.2822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2502
_reflns_number_total             4650
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5053.cif
_cod_data_source_block           I
_cod_original_cell_volume        2135.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228597
_cod_database_fobs_code          2228597
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8908(2) 0.32659(13) 0.97171(12) 0.0394(5) Uani d . 1 . .
C C2 0.8037(2) 0.29050(13) 1.02728(12) 0.0394(5) Uani d . 1 . .
C C3 0.6896(2) 0.35663(14) 1.04616(13) 0.0473(6) Uani d . 1 . .
H H3A 0.6147 0.3207 1.0643 0.057 Uiso calc R 1 . .
H H3B 0.7390 0.3994 1.0896 0.057 Uiso calc R 1 . .
C C4 0.7220(2) 0.47300(14) 0.95381(15) 0.0498(6) Uani d . 1 . .
H H4A 0.7600 0.5166 0.9985 0.060 Uiso calc R 1 . .
H H4B 0.6701 0.5096 0.9065 0.060 Uiso calc R 1 . .
C C5 0.8524(2) 0.42155(13) 0.93530(12) 0.0392(5) Uani d . 1 . .
C C6 0.8228(2) 0.19984(14) 1.05100(13) 0.0455(5) Uani d . 1 . .
H H6 0.8920 0.1658 1.0311 0.055 Uiso calc R 1 . .
C C7 0.7496(2) 0.14758(13) 1.10385(13) 0.0417(5) Uani d . 1 . .
C C8 0.7119(2) 0.05293(13) 1.08579(14) 0.0452(5) Uani d . 1 . .
H H8 0.7418 0.0233 1.0438 0.054 Uiso calc R 1 . .
C C9 0.6305(2) 0.00271(13) 1.12948(13) 0.0427(5) Uani d . 1 . .
C C10 0.5885(2) 0.04587(13) 1.19366(13) 0.0403(5) Uani d . 1 . .
C C11 0.6329(2) 0.13891(14) 1.21437(13) 0.0398(5) Uani d . 1 . .
C C12 0.7122(2) 0.18956(14) 1.16978(13) 0.0428(5) Uani d . 1 . .
H H12 0.7406 0.2517 1.1839 0.051 Uiso calc R 1 . .
C C13 0.9318(2) 0.45266(13) 0.88503(13) 0.0410(5) Uani d . 1 . .
H H13 1.0080 0.4116 0.8805 0.049 Uiso calc R 1 . .
C C14 0.9230(2) 0.53765(13) 0.83608(13) 0.0395(5) Uani d . 1 . .
C C15 0.9862(2) 0.53228(13) 0.77028(13) 0.0422(5) Uani d . 1 . .
H H15 1.0342 0.4771 0.7613 0.051 Uiso calc R 1 . .
C C16 0.9781(2) 0.60806(13) 0.71856(13) 0.0410(5) Uani d . 1 . .
C C17 0.9098(2) 0.69190(13) 0.73198(13) 0.0401(5) Uani d . 1 . .
C C18 0.8509(2) 0.69876(13) 0.79906(13) 0.0406(5) Uani d . 1 . .
C C19 0.8556(2) 0.62257(13) 0.85041(13) 0.0408(5) Uani d . 1 . .
H H19 0.8140 0.6276 0.8945 0.049 Uiso calc R 1 . .
C C20 0.6271(3) -0.13737(15) 1.05107(15) 0.0607(7) Uani d . 1 . .
H H20A 0.5826 -0.1071 0.9998 0.091 Uiso calc R 1 . .
H H20B 0.5931 -0.2017 1.0490 0.091 Uiso calc R 1 . .
H H20C 0.7349 -0.1362 1.0616 0.091 Uiso calc R 1 . .
C C21 0.6141(3) 0.26902(15) 1.30040(16) 0.0681(7) Uani d . 1 . .
H H21A 0.7204 0.2816 1.3147 0.102 Uiso calc R 1 . .
H H21B 0.5747 0.2835 1.3459 0.102 Uiso calc R 1 . .
H H21C 0.5646 0.3075 1.2547 0.102 Uiso calc R 1 . .
C C22 1.1153(3) 0.53010(16) 0.63678(16) 0.0637(7) Uani d . 1 . .
H H22A 1.2007 0.5215 0.6829 0.096 Uiso calc R 1 . .
H H22B 1.1493 0.5405 0.5888 0.096 Uiso calc R 1 . .
H H22C 1.0530 0.4746 0.6295 0.096 Uiso calc R 1 . .
C C23 0.7318(3) 0.79786(15) 0.87680(15) 0.0583(6) Uani d . 1 . .
H H23A 0.6518 0.7534 0.8741 0.088 Uiso calc R 1 . .
H H23B 0.6936 0.8610 0.8768 0.088 Uiso calc R 1 . .
H H23C 0.8104 0.7875 0.9259 0.088 Uiso calc R 1 . .
O O1 0.99167(17) 0.27831(9) 0.95636(9) 0.0512(4) Uani d . 1 . .
O O2 0.61814(16) 0.40948(10) 0.97496(10) 0.0530(4) Uani d . 1 . .
O O3 0.58409(18) -0.08894(9) 1.11397(10) 0.0589(4) Uani d . 1 . .
O O4 0.50522(17) -0.00394(9) 1.23443(10) 0.0535(4) Uani d . 1 . .
H H4 0.4751 0.0316 1.2648 0.080 Uiso calc R 1 . .
O O5 0.58841(17) 0.17232(9) 1.27958(9) 0.0524(4) Uani d . 1 . .
O O6 1.03097(17) 0.60926(9) 0.65026(10) 0.0564(4) Uani d . 1 . .
O O7 0.89910(18) 0.76810(9) 0.68224(10) 0.0527(4) Uani d . 1 . .
H H7 0.9409 0.7564 0.6463 0.079 Uiso calc R 1 . .
O O8 0.79014(17) 0.78551(9) 0.80853(10) 0.0547(4) Uani d . 1 . .
O O1W 0.65172(17) 0.92850(11) 0.65729(11) 0.0660(5) Uani d . 1 . .
H H1A 0.7002 0.8780 0.6759 0.099 Uiso d R 1 . .
H H1B 0.5849 0.9142 0.6119 0.099 Uiso d R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O1 C1 C5 . . 121.49(18) ?
O1 C1 C2 . . 120.54(17) ?
C5 C1 C2 . . 117.97(18) ?
C6 C2 C1 . . 118.06(18) ?
C6 C2 C3 . . 125.04(19) ?
C1 C2 C3 . . 116.64(17) ?
O2 C3 C2 . . 109.61(17) ?
O2 C3 H3A . . 109.7 ?
C2 C3 H3A . . 109.7 ?
O2 C3 H3B . . 109.7 ?
C2 C3 H3B . . 109.7 ?
H3A C3 H3B . . 108.2 ?
O2 C4 C5 . . 111.89(16) ?
O2 C4 H4A . . 109.2 ?
C5 C4 H4A . . 109.2 ?
O2 C4 H4B . . 109.2 ?
C5 C4 H4B . . 109.2 ?
H4A C4 H4B . . 107.9 ?
C13 C5 C1 . . 117.08(18) ?
C13 C5 C4 . . 125.08(18) ?
C1 C5 C4 . . 117.74(17) ?
C2 C6 C7 . . 128.60(19) ?
C2 C6 H6 . . 115.7 ?
C7 C6 H6 . . 115.7 ?
C12 C7 C8 . . 119.13(19) ?
C12 C7 C6 . . 122.26(18) ?
C8 C7 C6 . . 118.58(19) ?
C9 C8 C7 . . 120.8(2) ?
C9 C8 H8 . . 119.6 ?
C7 C8 H8 . . 119.6 ?
O3 C9 C8 . . 124.67(19) ?
O3 C9 C10 . . 115.41(18) ?
C8 C9 C10 . . 119.92(18) ?
O4 C10 C9 . . 118.97(18) ?
O4 C10 C11 . . 121.84(19) ?
C9 C10 C11 . . 119.19(19) ?
O5 C11 C12 . . 125.57(18) ?
O5 C11 C10 . . 113.63(17) ?
C12 C11 C10 . . 120.8(2) ?
C11 C12 C7 . . 120.00(19) ?
C11 C12 H12 . . 120.0 ?
C7 C12 H12 . . 120.0 ?
C5 C13 C14 . . 132.99(19) ?
C5 C13 H13 . . 113.5 ?
C14 C13 H13 . . 113.5 ?
C15 C14 C19 . . 118.95(18) ?
C15 C14 C13 . . 116.33(18) ?
C19 C14 C13 . . 124.71(19) ?
C16 C15 C14 . . 120.50(18) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
O6 C16 C15 . . 125.38(18) ?
O6 C16 C17 . . 113.92(17) ?
C15 C16 C17 . . 120.70(19) ?
O7 C17 C16 . . 122.48(19) ?
O7 C17 C18 . . 118.44(17) ?
C16 C17 C18 . . 119.08(18) ?
O8 C18 C19 . . 124.58(19) ?
O8 C18 C17 . . 114.67(17) ?
C19 C18 C17 . . 120.75(18) ?
C18 C19 C14 . . 119.97(19) ?
C18 C19 H19 . . 120.0 ?
C14 C19 H19 . . 120.0 ?
O3 C20 H20A . . 109.5 ?
O3 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
O3 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O5 C21 H21A . . 109.5 ?
O5 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O5 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O6 C22 H22A . . 109.5 ?
O6 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
O6 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O8 C23 H23A . . 109.5 ?
O8 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
O8 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C4 O2 C3 . . 110.80(16) ?
C9 O3 C20 . . 118.01(17) ?
C10 O4 H4 . . 109.5 ?
C11 O5 C21 . . 118.12(17) ?
C16 O6 C22 . . 117.36(16) ?
C17 O7 H7 . . 109.5 ?
C18 O8 C23 . . 117.46(16) ?
H1A O1W H1B . . 108.0 ?
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
C1 O1 . 1.234(2) ?
C1 C5 . 1.482(3) ?
C1 C2 . 1.483(3) ?
C2 C6 . 1.342(3) ?
C2 C3 . 1.503(3) ?
C3 O2 . 1.427(2) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 O2 . 1.426(2) ?
C4 C5 . 1.506(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C13 . 1.338(3) ?
C6 C7 . 1.460(3) ?
C6 H6 . 0.9300 ?
C7 C12 . 1.390(3) ?
C7 C8 . 1.397(3) ?
C8 C9 . 1.383(3) ?
C8 H8 . 0.9300 ?
C9 O3 . 1.369(2) ?
C9 C10 . 1.392(3) ?
C10 O4 . 1.358(2) ?
C10 C11 . 1.395(3) ?
C11 O5 . 1.365(2) ?
C11 C12 . 1.384(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.452(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.393(3) ?
C14 C19 . 1.403(3) ?
C15 C16 . 1.376(3) ?
C15 H15 . 0.9300 ?
C16 O6 . 1.374(2) ?
C16 C17 . 1.389(3) ?
C17 O7 . 1.358(2) ?
C17 C18 . 1.390(3) ?
C18 O8 . 1.376(2) ?
C18 C19 . 1.381(3) ?
C19 H19 . 0.9300 ?
C20 O3 . 1.413(3) ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 O5 . 1.417(2) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 O6 . 1.415(2) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 O8 . 1.413(3) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
O4 H4 . 0.8200 ?
O7 H7 . 0.8200 ?
O1W H1A . 0.8572 ?
O1W H1B . 0.8743 ?
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 H4 O1W 3_667 0.82 2.06 2.833(2) 156 y
O7 H7 O1 2_756 0.82 2.03 2.801(2) 157 y
O1W H1A O7 . 0.86 2.38 3.162(2) 152 y
O1W H1B O2 2_656 0.87 2.05 2.888(2) 160 y
C13 H13 O7 2_746 0.93 2.54 3.390(3) 151 y
C23 H23C O1 3_767 0.96 2.50 3.445(3) 167 y
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
O1 C1 C2 C6 . . . . -9.1(3) ?
C5 C1 C2 C6 . . . . 170.58(19) ?
O1 C1 C2 C3 . . . . 176.48(19) ?
C5 C1 C2 C3 . . . . -3.8(3) ?
C6 C2 C3 O2 . . . . -136.3(2) ?
C1 C2 C3 O2 . . . . 37.7(2) ?
O1 C1 C5 C13 . . . . 0.0(3) ?
C2 C1 C5 C13 . . . . -179.67(18) ?
O1 C1 C5 C4 . . . . 176.63(19) ?
C2 C1 C5 C4 . . . . -3.1(3) ?
O2 C4 C5 C13 . . . . 152.0(2) ?
O2 C4 C5 C1 . . . . -24.3(3) ?
C1 C2 C6 C7 . . . . -179.0(2) ?
C3 C2 C6 C7 . . . . -5.1(4) ?
C2 C6 C7 C12 . . . . -35.3(3) ?
C2 C6 C7 C8 . . . . 142.7(2) ?
C12 C7 C8 C9 . . . . 3.9(3) ?
C6 C7 C8 C9 . . . . -174.22(19) ?
C7 C8 C9 O3 . . . . 177.48(19) ?
C7 C8 C9 C10 . . . . -1.6(3) ?
O3 C9 C10 O4 . . . . -0.8(3) ?
C8 C9 C10 O4 . . . . 178.29(19) ?
O3 C9 C10 C11 . . . . 179.12(18) ?
C8 C9 C10 C11 . . . . -1.7(3) ?
O4 C10 C11 O5 . . . . 1.7(3) ?
C9 C10 C11 O5 . . . . -178.28(18) ?
O4 C10 C11 C12 . . . . -177.24(19) ?
C9 C10 C11 C12 . . . . 2.8(3) ?
O5 C11 C12 C7 . . . . -179.31(18) ?
C10 C11 C12 C7 . . . . -0.5(3) ?
C8 C7 C12 C11 . . . . -2.8(3) ?
C6 C7 C12 C11 . . . . 175.20(19) ?
C1 C5 C13 C14 . . . . 176.8(2) ?
C4 C5 C13 C14 . . . . 0.4(4) ?
C5 C13 C14 C15 . . . . -158.0(2) ?
C5 C13 C14 C19 . . . . 21.6(4) ?
C19 C14 C15 C16 . . . . -2.2(3) ?
C13 C14 C15 C16 . . . . 177.47(18) ?
C14 C15 C16 O6 . . . . -177.28(19) ?
C14 C15 C16 C17 . . . . 1.5(3) ?
O6 C16 C17 O7 . . . . -0.9(3) ?
C15 C16 C17 O7 . . . . -179.78(19) ?
O6 C16 C17 C18 . . . . 179.54(18) ?
C15 C16 C17 C18 . . . . 0.7(3) ?
O7 C17 C18 O8 . . . . -1.6(3) ?
C16 C17 C18 O8 . . . . 178.00(18) ?
O7 C17 C18 C19 . . . . 178.38(19) ?
C16 C17 C18 C19 . . . . -2.0(3) ?
O8 C18 C19 C14 . . . . -178.75(18) ?
C17 C18 C19 C14 . . . . 1.3(3) ?
C15 C14 C19 C18 . . . . 0.8(3) ?
C13 C14 C19 C18 . . . . -178.80(19) ?
C5 C4 O2 C3 . . . . 60.9(2) ?
C2 C3 O2 C4 . . . . -67.7(2) ?
C8 C9 O3 C20 . . . . 2.7(3) ?
C10 C9 O3 C20 . . . . -178.19(19) ?
C12 C11 O5 C21 . . . . 5.3(3) ?
C10 C11 O5 C21 . . . . -173.58(19) ?
C15 C16 O6 C22 . . . . -7.4(3) ?
C17 C16 O6 C22 . . . . 173.82(19) ?
C19 C18 O8 C23 . . . . 1.6(3) ?
C17 C18 O8 C23 . . . . -178.42(19) ?
loop_
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1 ChemSpider 30656397
