#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/13/2201351.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_2201351
loop_
_publ_author_name
'Yin, Qiang'
'Shi, Yun-Mei'
'Liu, Hui-Min'
'Li, Chun-Bao'
'Zhang, Wen-Qin'
_publ_section_title
;
 (E)-3,5,4'-Trimethoxystilbene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1180
_journal_page_last               o1181
_journal_paper_doi               10.1107/S1600536802017646
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C17 H18 O3'
_chemical_formula_moiety         'C17 H18 O3'
_chemical_formula_sum            'C17 H18 O3'
_chemical_formula_weight         270.31
_chemical_name_systematic
;
(E)-3,4',5-trimethoxystilbene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.695(8)
_cell_angle_beta                 105.545(7)
_cell_angle_gamma                111.835(7)
_cell_formula_units_Z            4
_cell_length_a                   9.958(4)
_cell_length_b                   10.048(4)
_cell_length_c                   16.205(6)
_cell_measurement_reflns_used    664
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.30
_cell_volume                     1438.7(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction
'SAINT (Bruker, 1997) and SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5991
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.138
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.07P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                2459
_reflns_number_total             5058
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6208.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2201351
_cod_database_fobs_code          2201351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
O1 -0.0032(2) 0.6268(3) 0.56782(14) 0.0751(7) Uani d . 1 . . O
O2 0.4243(2) 1.0334(2) 0.57601(13) 0.0689(7) Uani d . 1 . . O
O3 0.9097(2) 0.6888(2) 1.17518(13) 0.0614(6) Uani d . 1 . . O
O4 -0.3335(3) 0.6819(2) 0.63850(15) 0.0817(8) Uani d . 1 . . O
O5 0.0308(3) 1.1228(3) 0.60074(14) 0.0829(8) Uani d . 1 . . O
O6 0.4803(2) 0.7043(2) 1.21916(12) 0.0579(6) Uani d . 1 . . O
C1 0.2212(3) 0.6783(3) 0.69072(19) 0.0549(8) Uani d . 1 . . C
H1 0.1727 0.5975 0.7149 0.066 Uiso calc R 1 . . H
C2 0.1446(4) 0.7089(4) 0.61339(19) 0.0545(8) Uani d . 1 . . C
C3 0.2152(4) 0.8281(3) 0.57634(19) 0.0558(8) Uani d . 1 . . C
H3 0.1632 0.8481 0.5244 0.067 Uiso calc R 1 . . H
C4 0.3631(4) 0.9168(3) 0.61701(18) 0.0508(8) Uani d . 1 . . C
C5 0.4414(3) 0.8888(3) 0.69429(18) 0.0516(8) Uani d . 1 . . C
H5 0.5414 0.9502 0.7212 0.062 Uiso calc R 1 . . H
C6 0.3706(3) 0.7685(3) 0.73213(18) 0.0475(8) Uani d . 1 . . C
C7 0.4491(4) 0.7377(3) 0.81533(18) 0.0527(8) Uani d . 1 . . C
H7 0.3888 0.6724 0.8437 0.063 Uiso calc R 1 . . H
C8 0.5960(3) 0.7927(3) 0.85426(18) 0.0491(8) Uani d . 1 . . C
H8 0.6555 0.8554 0.8244 0.059 Uiso calc R 1 . . H
C9 0.6776(3) 0.7681(3) 0.93831(18) 0.0429(7) Uani d . 1 . . C
C10 0.8341(3) 0.8191(3) 0.96368(19) 0.0492(8) Uani d . 1 . . C
H10 0.8859 0.8709 0.9269 0.059 Uiso calc R 1 . . H
C11 0.9161(3) 0.7961(3) 1.04152(19) 0.0507(8) Uani d . 1 . . C
H11 1.0211 0.8311 1.0562 0.061 Uiso calc R 1 . . H
C12 0.8413(3) 0.7208(3) 1.09727(18) 0.0444(7) Uani d . 1 . . C
C13 0.6861(3) 0.6709(3) 1.07416(18) 0.0502(8) Uani d . 1 . . C
H13 0.6352 0.6208 1.1117 0.060 Uiso calc R 1 . . H
C14 0.6050(3) 0.6937(3) 0.99671(18) 0.0473(8) Uani d . 1 . . C
H14 0.5001 0.6591 0.9828 0.057 Uiso calc R 1 . . H
C15 -0.0813(4) 0.5002(4) 0.6001(2) 0.0847(11) Uani d . 1 . . C
H15A -0.0280 0.4370 0.6050 0.127 Uiso calc R 1 . . H
H15B -0.1815 0.4522 0.5613 0.127 Uiso calc R 1 . . H
H15C -0.0876 0.5255 0.6558 0.127 Uiso calc R 1 . . H
C16 0.5796(4) 1.1235(3) 0.6126(2) 0.0705(10) Uani d . 1 . . C
H16A 0.5944 1.1695 0.6684 0.106 Uiso calc R 1 . . H
H16B 0.6101 1.1959 0.5757 0.106 Uiso calc R 1 . . H
H16C 0.6393 1.0661 0.6183 0.106 Uiso calc R 1 . . H
C17 1.0694(4) 0.7555(4) 1.2070(2) 0.0813(11) Uani d . 1 . . C
H17A 1.1134 0.7191 1.1708 0.122 Uiso calc R 1 . . H
H17B 1.1021 0.7346 1.2649 0.122 Uiso calc R 1 . . H
H17C 1.1009 0.8582 1.2069 0.122 Uiso calc R 1 . . H
C18 -0.1941(4) 0.7934(4) 0.6645(2) 0.0567(8) Uani d . 1 . . C
C19 -0.1477(4) 0.9063(3) 0.61767(19) 0.0584(9) Uani d . 1 . . C
H19 -0.2115 0.9110 0.5651 0.070 Uiso calc R 1 . . H
C20 -0.0040(4) 1.0125(3) 0.6508(2) 0.0562(9) Uani d . 1 . . C
C21 0.0929(3) 1.0073(3) 0.72851(19) 0.0534(8) Uani d . 1 . . C
H21 0.1892 1.0798 0.7495 0.064 Uiso calc R 1 . . H
C22 0.0445(3) 0.8917(3) 0.77516(18) 0.0477(8) Uani d . 1 . . C
C23 -0.1001(4) 0.7873(3) 0.74229(19) 0.0569(8) Uani d . 1 . . C
H23 -0.1344 0.7113 0.7736 0.068 Uiso calc R 1 . . H
C24 0.1467(3) 0.8851(3) 0.85742(18) 0.0504(8) Uani d . 1 . . C
H24 0.2262 0.9708 0.8854 0.060 Uiso calc R 1 . . H
C25 0.1347(3) 0.7664(3) 0.89528(18) 0.0494(8) Uani d . 1 . . C
H25 0.0571 0.6815 0.8647 0.059 Uiso calc R 1 . . H
C26 0.2275(3) 0.7514(3) 0.97881(18) 0.0424(7) Uani d . 1 . . C
C27 0.3433(3) 0.8674(3) 1.03543(18) 0.0460(7) Uani d . 1 . . C
H27 0.3657 0.9601 1.0197 0.055 Uiso calc R 1 . . H
C28 0.4249(3) 0.8485(3) 1.11361(18) 0.0461(7) Uani d . 1 . . C
H28 0.5027 0.9278 1.1498 0.055 Uiso calc R 1 . . H
C29 0.3923(3) 0.7114(3) 1.13931(18) 0.0436(7) Uani d . 1 . . C
C30 0.2787(3) 0.5942(3) 1.08430(19) 0.0488(8) Uani d . 1 . . C
H30 0.2564 0.5016 1.1002 0.059 Uiso calc R 1 . . H
C31 0.1985(3) 0.6158(3) 1.00548(18) 0.0478(8) Uani d . 1 . . C
H31 0.1220 0.5362 0.9689 0.057 Uiso calc R 1 . . H
C32 -0.4395(4) 0.6868(4) 0.5622(2) 0.0791(11) Uani d . 1 . . C
H32A -0.4540 0.7756 0.5664 0.119 Uiso calc R 1 . . H
H32B -0.5341 0.6067 0.5545 0.119 Uiso calc R 1 . . H
H32C -0.4026 0.6814 0.5138 0.119 Uiso calc R 1 . . H
C33 0.1790(4) 1.2307(4) 0.6251(2) 0.0822(11) Uani d . 1 . . C
H33A 0.1994 1.2810 0.6806 0.123 Uiso calc R 1 . . H
H33B 0.1879 1.2977 0.5832 0.123 Uiso calc R 1 . . H
H33C 0.2504 1.1865 0.6280 0.123 Uiso calc R 1 . . H
C34 0.4351(4) 0.5702(3) 1.2535(2) 0.0749(11) Uani d . 1 . . C
H34A 0.3315 0.5401 1.2531 0.112 Uiso calc R 1 . . H
H34B 0.4980 0.5817 1.3117 0.112 Uiso calc R 1 . . H
H34C 0.4455 0.4985 1.2188 0.112 Uiso calc R 1 . . H
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
_geom_angle_publ_flag
C2 O1 C15 118.3(3) ?
C4 O2 C16 117.7(2) ?
C12 O3 C17 117.6(2) ?
C18 O4 C32 118.5(3) ?
C20 O5 C33 118.7(2) ?
C29 O6 C34 117.3(2) ?
C2 C1 C6 120.0(3) ?
C2 C1 H1 120.0 ?
C6 C1 H1 120.0 ?
O1 C2 C3 115.0(3) ?
O1 C2 C1 124.3(3) ?
C3 C2 C1 120.7(3) ?
C4 C3 C2 119.3(3) ?
C4 C3 H3 120.4 ?
C2 C3 H3 120.4 ?
C3 C4 O2 115.5(3) ?
C3 C4 C5 121.0(3) ?
O2 C4 C5 123.5(3) ?
C4 C5 C6 120.0(3) ?
C4 C5 H5 120.0 ?
C6 C5 H5 120.0 ?
C1 C6 C5 119.0(3) ?
C1 C6 C7 119.5(3) ?
C5 C6 C7 121.5(3) ?
C8 C7 C6 127.0(3) y
C8 C7 H7 116.5 ?
C6 C7 H7 116.5 ?
C7 C8 C9 128.4(3) y
C7 C8 H8 115.8 ?
C9 C8 H8 115.8 ?
C10 C9 C14 116.6(3) ?
C10 C9 C8 120.3(3) ?
C14 C9 C8 123.1(3) ?
C11 C10 C9 122.5(3) ?
C11 C10 H10 118.7 ?
C9 C10 H10 118.7 ?
C12 C11 C10 119.6(3) ?
C12 C11 H11 120.2 ?
C10 C11 H11 120.2 ?
O3 C12 C13 116.0(3) ?
O3 C12 C11 124.9(3) ?
C13 C12 C11 119.0(3) ?
C14 C13 C12 121.2(3) ?
C14 C13 H13 119.4 ?
C12 C13 H13 119.4 ?
C13 C14 C9 121.0(3) ?
C13 C14 H14 119.5 ?
C9 C14 H14 119.5 ?
O1 C15 H15A 109.5 ?
O1 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
O1 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
O2 C16 H16A 109.5 ?
O2 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
O2 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
O3 C17 H17A 109.5 ?
O3 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
O3 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C23 C18 O4 115.6(3) ?
C23 C18 C19 120.6(3) ?
O4 C18 C19 123.7(3) ?
C18 C19 C20 118.3(3) ?
C18 C19 H19 120.8 ?
C20 C19 H19 120.8 ?
O5 C20 C21 123.9(3) ?
O5 C20 C19 114.2(3) ?
C21 C20 C19 121.9(3) ?
C20 C21 C22 119.2(3) ?
C20 C21 H21 120.4 ?
C22 C21 H21 120.4 ?
C23 C22 C21 118.6(3) ?
C23 C22 C24 121.9(3) ?
C21 C22 C24 119.5(3) ?
C18 C23 C22 121.4(3) ?
C18 C23 H23 119.3 ?
C22 C23 H23 119.3 ?
C25 C24 C22 125.2(3) y
C25 C24 H24 117.4 ?
C22 C24 H24 117.4 ?
C24 C25 C26 128.7(3) y
C24 C25 H25 115.7 ?
C26 C25 H25 115.7 ?
C31 C26 C27 116.8(3) ?
C31 C26 C25 119.4(3) ?
C27 C26 C25 123.8(3) ?
C28 C27 C26 121.7(3) ?
C28 C27 H27 119.1 ?
C26 C27 H27 119.1 ?
C27 C28 C29 120.4(3) ?
C27 C28 H28 119.8 ?
C29 C28 H28 119.8 ?
O6 C29 C30 125.0(3) ?
O6 C29 C28 115.8(3) ?
C30 C29 C28 119.2(3) ?
C29 C30 C31 119.4(3) ?
C29 C30 H30 120.3 ?
C31 C30 H30 120.3 ?
C30 C31 C26 122.5(3) ?
C30 C31 H31 118.7 ?
C26 C31 H31 118.7 ?
O4 C32 H32A 109.5 ?
O4 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
O4 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
O5 C33 H33A 109.5 ?
O5 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
O5 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
O6 C34 H34A 109.5 ?
O6 C34 H34B 109.5 ?
H34A C34 H34B 109.5 ?
O6 C34 H34C 109.5 ?
H34A C34 H34C 109.5 ?
H34B C34 H34C 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
O1 C2 . 1.376(3) ?
O1 C15 . 1.412(3) ?
O2 C4 . 1.375(3) ?
O2 C16 . 1.421(3) ?
O3 C12 . 1.369(3) ?
O3 C17 . 1.415(4) ?
O4 C18 . 1.370(4) ?
O4 C32 . 1.409(3) ?
O5 C20 . 1.376(3) ?
O5 C33 . 1.413(4) ?
O6 C29 . 1.374(3) ?
O6 C34 . 1.424(3) ?
C1 C2 . 1.385(4) ?
C1 C6 . 1.390(4) ?
C1 H1 . 0.930 ?
C2 C3 . 1.380(4) ?
C3 C4 . 1.374(4) ?
C3 H3 . 0.930 ?
C4 C5 . 1.380(4) ?
C5 C6 . 1.397(4) ?
C5 H5 . 0.930 ?
C6 C7 . 1.466(4) ?
C7 C8 . 1.319(4) ?
C7 H7 . 0.930 ?
C8 C9 . 1.463(4) ?
C8 H8 . 0.930 ?
C9 C10 . 1.384(4) ?
C9 C14 . 1.400(4) ?
C10 C11 . 1.381(4) ?
C10 H10 . 0.930 ?
C11 C12 . 1.379(4) ?
C11 H11 . 0.930 ?
C12 C13 . 1.374(4) ?
C13 C14 . 1.371(4) ?
C13 H13 . 0.930 ?
C14 H14 . 0.930 ?
C15 H15A . 0.960 ?
C15 H15B . 0.960 ?
C15 H15C . 0.960 ?
C16 H16A . 0.960 ?
C16 H16B . 0.960 ?
C16 H16C . 0.960 ?
C17 H17A . 0.960 ?
C17 H17B . 0.960 ?
C17 H17C . 0.960 ?
C18 C23 . 1.371(4) ?
C18 C19 . 1.377(4) ?
C19 C20 . 1.384(4) ?
C19 H19 . 0.930 ?
C20 C21 . 1.381(4) ?
C21 C22 . 1.398(4) ?
C21 H21 . 0.930 ?
C22 C23 . 1.382(4) ?
C22 C24 . 1.463(4) ?
C23 H23 . 0.930 ?
C24 C25 . 1.328(4) ?
C24 H24 . 0.930 ?
C25 C26 . 1.465(4) ?
C25 H25 . 0.930 ?
C26 C31 . 1.384(4) ?
C26 C27 . 1.391(4) ?
C27 C28 . 1.368(3) ?
C27 H27 . 0.930 ?
C28 C29 . 1.389(4) ?
C28 H28 . 0.930 ?
C29 C30 . 1.380(4) ?
C30 C31 . 1.380(4) ?
C30 H30 . 0.930 ?
C31 H31 . 0.930 ?
C32 H32A . 0.960 ?
C32 H32B . 0.960 ?
C32 H32C . 0.960 ?
C33 H33A . 0.960 ?
C33 H33B . 0.960 ?
C33 H33C . 0.960 ?
C34 H34A . 0.960 ?
C34 H34B . 0.960 ?
C34 H34C . 0.960 ?
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_publ_flag
C15 O1 C2 C3 177.8(3) ?
C15 O1 C2 C1 -2.1(4) ?
C6 C1 C2 O1 -179.7(3) y
C6 C1 C2 C3 0.3(4) ?
O1 C2 C3 C4 -179.9(3) ?
C1 C2 C3 C4 0.0(4) ?
C2 C3 C4 O2 -179.6(3) y
C2 C3 C4 C5 -0.3(4) ?
C16 O2 C4 C3 -176.2(3) y
C16 O2 C4 C5 4.6(4) ?
C3 C4 C5 C6 0.3(4) ?
O2 C4 C5 C6 179.5(2) ?
C2 C1 C6 C5 -0.3(4) ?
C2 C1 C6 C7 178.0(3) ?
C4 C5 C6 C1 0.0(4) ?
C4 C5 C6 C7 -178.3(3) ?
C1 C6 C7 C8 165.3(3) ?
C5 C6 C7 C8 -16.4(5) ?
C6 C7 C8 C9 177.9(3) y
C7 C8 C9 C10 170.8(3) y
C7 C8 C9 C14 -9.2(5) ?
C14 C9 C10 C11 1.4(4) ?
C8 C9 C10 C11 -178.6(3) ?
C9 C10 C11 C12 -0.7(4) ?
C17 O3 C12 C13 -171.1(3) y
C17 O3 C12 C11 9.9(4) ?
C10 C11 C12 O3 178.6(3) ?
C10 C11 C12 C13 -0.3(4) ?
O3 C12 C13 C14 -178.5(3) ?
C11 C12 C13 C14 0.5(4) ?
C12 C13 C14 C9 0.3(4) ?
C10 C9 C14 C13 -1.2(4) ?
C8 C9 C14 C13 178.8(3) ?
C32 O4 C18 C23 175.6(3) y
C32 O4 C18 C19 -4.1(5) ?
C23 C18 C19 C20 0.4(4) ?
O4 C18 C19 C20 -179.9(3) y
C33 O5 C20 C21 6.4(4) ?
C33 O5 C20 C19 -174.9(3) ?
C18 C19 C20 O5 -178.3(3) ?
C18 C19 C20 C21 0.4(4) ?
O5 C20 C21 C22 178.4(3) y
C19 C20 C21 C22 -0.1(4) ?
C20 C21 C22 C23 -0.9(4) ?
C20 C21 C22 C24 179.8(3) ?
O4 C18 C23 C22 178.9(3) y
C19 C18 C23 C22 -1.4(5) ?
C21 C22 C23 C18 1.7(4) ?
C24 C22 C23 C18 -179.0(3) ?
C23 C22 C24 C25 21.2(4) ?
C21 C22 C24 C25 -159.6(3) ?
C22 C24 C25 C26 -177.1(3) ?
C24 C25 C26 C31 -178.1(3) ?
C24 C25 C26 C27 3.5(5) ?
C31 C26 C27 C28 0.2(4) ?
C25 C26 C27 C28 178.6(2) ?
C26 C27 C28 C29 -1.0(4) ?
C34 O6 C29 C30 -10.7(4) ?
C34 O6 C29 C28 170.3(2) ?
C27 C28 C29 O6 -179.6(2) ?
C27 C28 C29 C30 1.3(4) ?
O6 C29 C30 C31 -179.9(2) y
C28 C29 C30 C31 -0.9(4) ?
C29 C30 C31 C26 0.1(4) ?
C27 C26 C31 C30 0.3(4) ?
C25 C26 C31 C30 -178.3(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4534357
