#------------------------------------------------------------------------------
#$Date: 2024-08-07 04:59:23 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023236.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_2023236
loop_
_publ_author_name
'Jeyashri, K. R.'
'Logeshwari, G.'
'Rajapandiyan, U.'
'Sivakumar, K.'
'Selvanayagam, S.'
'Manikandan, H.'
'Kaviyarasu, K.'
_publ_section_title
;
 Synthesis and crystal structure of
 (2E)-1-[3,5-bis(benzyloxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           HB8103
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024007552
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C31 H28 O4'
_chemical_formula_moiety         'C31 H28 O4'
_chemical_formula_sum            'C31 H28 O4'
_chemical_formula_weight         464.53
_chemical_name_common            Organic
_chemical_name_systematic
;
(2E)-1-[3,5-Bis(benzyloxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                100.153(3)
_cell_angle_beta                 107.292(3)
_cell_angle_gamma                90.789(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0494(9)
_cell_length_b                   10.0326(11)
_cell_length_c                   14.6932(15)
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.5745
_cell_measurement_theta_min      2.3033
_cell_volume                     1250.6(2)
_computing_cell_refinement
;
SAINT V8.38A (Bruker, 2017)
;
_computing_data_collection
;
APEX3 v2017.3-0 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT V8.38A (Bruker, 2017)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL2019/3 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest XRD'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30243
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.984
_diffrn_reflns_theta_min         2.303
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0565
_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)+(0.0755P)²+0.3440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                3607
_reflns_number_total             5428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb8103.cif
_cod_data_source_block           I
_cod_database_code               2023236
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 O1 -0.14058(19) 0.34912(19) -0.00351(12) 0.0891(5) Uani d 1 . .
O O2 0.16186(19) 0.72402(15) 0.58657(11) 0.0798(5) Uani d 1 . .
O O3 0.57910(18) 0.67306(14) 0.89498(11) 0.0758(5) Uani d 1 . .
O O4 0.58288(19) 0.27603(13) 0.68226(10) 0.0781(5) Uani d 1 . .
C C1 -0.1307(4) 0.2055(4) -0.1454(2) 0.1262(13) Uani d 1 . .
H H1A -0.151371 0.280342 -0.178933 0.189 Uiso calc 1 . .
H H1B -0.226967 0.158707 -0.150531 0.189 Uiso calc 1 . .
H H1C -0.069164 0.144122 -0.173877 0.189 Uiso calc 1 . .
C C2 -0.0474(3) 0.2556(3) -0.04420(19) 0.0904(8) Uani d 1 . .
H H2A -0.027085 0.180610 -0.009604 0.109 Uiso calc 1 . .
H H2AB 0.051245 0.301090 -0.038289 0.109 Uiso calc 1 . .
C C3 -0.0852(2) 0.4030(2) 0.09240(16) 0.0674(5) Uani d 1 . .
C C4 0.0551(3) 0.3730(2) 0.15297(17) 0.0692(6) Uani d 1 . .
H H4 0.117713 0.313490 0.128230 0.083 Uiso calc 1 . .
C C5 0.1007(2) 0.4316(2) 0.24907(16) 0.0653(5) Uani d 1 . .
H H5 0.194960 0.410658 0.288762 0.078 Uiso calc 1 . .
C C6 0.0118(2) 0.52131(19) 0.29011(15) 0.0581(5) Uani d 1 . .
C C7 -0.1280(2) 0.5512(2) 0.22718(17) 0.0706(6) Uani d 1 . .
H H7 -0.189955 0.611871 0.251480 0.085 Uiso calc 1 . .
C C8 -0.1756(3) 0.4931(3) 0.13069(17) 0.0774(6) Uani d 1 . .
H H8 -0.269403 0.514352 0.090561 0.093 Uiso calc 1 . .
C C9 0.0606(2) 0.5819(2) 0.39198(15) 0.0611(5) Uani d 1 . .
H H9 -0.000981 0.647173 0.411977 0.073 Uiso calc 1 . .
C C10 0.1840(2) 0.5545(2) 0.46044(15) 0.0619(5) Uani d 1 . .
H H10 0.247017 0.488795 0.442843 0.074 Uiso calc 1 . .
C C11 0.2253(2) 0.62323(18) 0.56229(15) 0.0572(5) Uani d 1 . .
C C12 0.3502(2) 0.57021(17) 0.63744(14) 0.0535(4) Uani d 1 . .
C C13 0.4072(2) 0.44298(18) 0.61769(14) 0.0569(5) Uani d 1 . .
H H13 0.372300 0.389726 0.555824 0.068 Uiso calc 1 . .
C C14 0.5168(2) 0.39755(18) 0.69199(15) 0.0597(5) Uani d 1 . .
C C15 0.5686(2) 0.47618(19) 0.78386(14) 0.0613(5) Uani d 1 . .
H H15 0.639925 0.443738 0.833530 0.074 Uiso calc 1 . .
C C16 0.5144(2) 0.60315(19) 0.80212(14) 0.0584(5) Uani d 1 . .
C C17 0.4042(2) 0.65032(18) 0.72948(14) 0.0584(5) Uani d 1 . .
H H17 0.366639 0.735155 0.742260 0.070 Uiso calc 1 . .
C C18 0.5246(3) 0.8021(2) 0.92022(18) 0.0908(8) Uani d 1 . .
H H18A 0.413970 0.793221 0.911087 0.109 Uiso calc 1 . .
H H18B 0.542890 0.862592 0.879393 0.109 Uiso calc 1 . .
C C19 0.6105(3) 0.8580(2) 1.02462(17) 0.0718(6) Uani d 1 . .
C C20 0.5696(3) 0.8133(3) 1.0964(2) 0.0881(7) Uani d 1 . .
H H20 0.490407 0.745243 1.080563 0.106 Uiso calc 1 . .
C C21 0.6443(4) 0.8678(3) 1.1924(2) 0.1037(10) Uani d 1 . .
H H21 0.615398 0.836038 1.240799 0.124 Uiso calc 1 . .
C C22 0.7596(4) 0.9672(4) 1.2169(2) 0.1080(11) Uani d 1 . .
H H22 0.808981 1.004115 1.281899 0.130 Uiso calc 1 . .
C C23 0.8029(3) 1.0130(3) 1.1459(3) 0.1034(10) Uani d 1 . .
H H23 0.882143 1.081096 1.162282 0.124 Uiso calc 1 . .
C C24 0.7284(3) 0.9579(3) 1.0495(2) 0.0852(7) Uani d 1 . .
H H24 0.758359 0.988800 1.001161 0.102 Uiso calc 1 . .
C C25 0.5493(3) 0.19191(19) 0.58876(15) 0.0664(6) Uani d 1 . .
H H25A 0.574903 0.241425 0.543764 0.080 Uiso calc 1 . .
H H25B 0.439988 0.162010 0.563792 0.080 Uiso calc 1 . .
C C26 0.6465(2) 0.07200(18) 0.60074(14) 0.0586(5) Uani d 1 . .
C C27 0.7704(3) 0.0568(2) 0.56452(17) 0.0686(6) Uani d 1 . .
H H27 0.794339 0.121305 0.531744 0.082 Uiso calc 1 . .
C C28 0.8599(3) -0.0535(2) 0.57641(18) 0.0731(6) Uani d 1 . .
H H28 0.942723 -0.062797 0.551033 0.088 Uiso calc 1 . .
C C29 0.8279(3) -0.1484(2) 0.62481(17) 0.0698(6) Uani d 1 . .
H H29 0.889257 -0.221547 0.633478 0.084 Uiso calc 1 . .
C C30 0.7042(3) -0.1351(2) 0.66067(18) 0.0749(6) Uani d 1 . .
H H30 0.681177 -0.199693 0.693631 0.090 Uiso calc 1 . .
C C31 0.6136(3) -0.0260(2) 0.64803(17) 0.0705(6) Uani d 1 . .
H H31 0.529072 -0.018708 0.671861 0.085 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 0.0033 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
C3 O1 C2 . . 117.52(18) ?
C16 O3 C18 . . 117.54(16) ?
C14 O4 C25 . . 119.51(15) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O1 C2 C1 . . 108.5(2) ?
O1 C2 H2A . . 110.0 ?
C1 C2 H2A . . 110.0 ?
O1 C2 H2AB . . 110.0 ?
C1 C2 H2AB . . 110.0 ?
H2A C2 H2AB . . 108.4 ?
O1 C3 C8 . . 117.02(19) ?
O1 C3 C4 . . 123.8(2) ?
C8 C3 C4 . . 119.2(2) ?
C5 C4 C3 . . 119.6(2) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C6 . . 122.75(19) ?
C4 C5 H5 . . 118.6 ?
C6 C5 H5 . . 118.6 ?
C5 C6 C7 . . 116.49(19) ?
C5 C6 C9 . . 122.29(18) ?
C7 C6 C9 . . 121.22(19) ?
C8 C7 C6 . . 121.5(2) ?
C8 C7 H7 . . 119.2 ?
C6 C7 H7 . . 119.2 ?
C7 C8 C3 . . 120.5(2) ?
C7 C8 H8 . . 119.8 ?
C3 C8 H8 . . 119.8 ?
C10 C9 C6 . . 127.10(19) ?
C10 C9 H9 . . 116.4 ?
C6 C9 H9 . . 116.4 ?
C9 C10 C11 . . 123.09(19) ?
C9 C10 H10 . . 118.5 ?
C11 C10 H10 . . 118.5 ?
O2 C11 C10 . . 121.00(18) ?
O2 C11 C12 . . 119.63(18) ?
C10 C11 C12 . . 119.36(16) ?
C17 C12 C13 . . 120.41(17) ?
C17 C12 C11 . . 117.54(16) ?
C13 C12 C11 . . 122.00(17) ?
C14 C13 C12 . . 118.88(18) ?
C14 C13 H13 . . 120.6 ?
C12 C13 H13 . . 120.6 ?
O4 C14 C15 . . 114.51(16) ?
O4 C14 C13 . . 124.79(17) ?
C15 C14 C13 . . 120.70(16) ?
C16 C15 C14 . . 120.01(18) ?
C16 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
O3 C16 C15 . . 114.35(17) ?
O3 C16 C17 . . 125.27(16) ?
C15 C16 C17 . . 120.38(18) ?
C16 C17 C12 . . 119.58(16) ?
C16 C17 H17 . . 120.2 ?
C12 C17 H17 . . 120.2 ?
O3 C18 C19 . . 107.89(17) ?
O3 C18 H18A . . 110.1 ?
C19 C18 H18A . . 110.1 ?
O3 C18 H18B . . 110.1 ?
C19 C18 H18B . . 110.1 ?
H18A C18 H18B . . 108.4 ?
C20 C19 C24 . . 118.8(2) ?
C20 C19 C18 . . 120.3(3) ?
C24 C19 C18 . . 120.9(3) ?
C19 C20 C21 . . 120.6(3) ?
C19 C20 H20 . . 119.7 ?
C21 C20 H20 . . 119.7 ?
C22 C21 C20 . . 120.6(3) ?
C22 C21 H21 . . 119.7 ?
C20 C21 H21 . . 119.7 ?
C21 C22 C23 . . 119.7(3) ?
C21 C22 H22 . . 120.2 ?
C23 C22 H22 . . 120.2 ?
C22 C23 C24 . . 119.8(3) ?
C22 C23 H23 . . 120.1 ?
C24 C23 H23 . . 120.1 ?
C19 C24 C23 . . 120.6(3) ?
C19 C24 H24 . . 119.7 ?
C23 C24 H24 . . 119.7 ?
O4 C25 C26 . . 106.86(15) ?
O4 C25 H25A . . 110.4 ?
C26 C25 H25A . . 110.4 ?
O4 C25 H25B . . 110.4 ?
C26 C25 H25B . . 110.4 ?
H25A C25 H25B . . 108.6 ?
C31 C26 C27 . . 118.09(18) ?
C31 C26 C25 . . 120.9(2) ?
C27 C26 C25 . . 121.05(19) ?
C26 C27 C28 . . 120.7(2) ?
C26 C27 H27 . . 119.7 ?
C28 C27 H27 . . 119.7 ?
C29 C28 C27 . . 120.7(2) ?
C29 C28 H28 . . 119.7 ?
C27 C28 H28 . . 119.7 ?
C28 C29 C30 . . 119.28(19) ?
C28 C29 H29 . . 120.4 ?
C30 C29 H29 . . 120.4 ?
C29 C30 C31 . . 120.2(2) ?
C29 C30 H30 . . 119.9 ?
C31 C30 H30 . . 119.9 ?
C26 C31 C30 . . 121.0(2) ?
C26 C31 H31 . . 119.5 ?
C30 C31 H31 . . 119.5 ?
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 C3 . 1.354(3) ?
O1 C2 . 1.440(3) ?
O2 C11 . 1.221(2) ?
O3 C16 . 1.368(2) ?
O3 C18 . 1.419(2) ?
O4 C14 . 1.369(2) ?
O4 C25 . 1.424(2) ?
C1 C2 . 1.446(4) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 H2A . 0.9700 ?
C2 H2AB . 0.9700 ?
C3 C8 . 1.385(3) ?
C3 C4 . 1.388(3) ?
C4 C5 . 1.365(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.392(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.399(3) ?
C6 C9 . 1.444(3) ?
C7 C8 . 1.369(3) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.331(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.467(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.504(3) ?
C12 C17 . 1.388(3) ?
C12 C13 . 1.399(2) ?
C13 C14 . 1.388(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.379(3) ?
C15 C16 . 1.382(2) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.384(3) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.499(3) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.358(4) ?
C19 C24 . 1.374(4) ?
C20 C21 . 1.377(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.354(5) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.364(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.383(4) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.504(2) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 C31 . 1.376(3) ?
C26 C27 . 1.376(3) ?
C27 C28 . 1.386(3) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.360(3) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.370(3) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.382(3) ?
C30 H30 . 0.9300 ?
C31 H31 . 0.9300 ?
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
C1 H1A O4 1_454 0.96 2.64 3.227(3) 119 yes
C25 H25B Cg1 2_656 0.97 2.68 3.398(2) 132 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
C3 O1 C2 C1 . . . . 177.2(3) ?
C2 O1 C3 C8 . . . . 179.8(2) ?
C2 O1 C3 C4 . . . . -0.1(4) ?
O1 C3 C4 C5 . . . . -179.4(2) ?
C8 C3 C4 C5 . . . . 0.7(3) ?
C3 C4 C5 C6 . . . . 0.0(3) ?
C4 C5 C6 C7 . . . . -0.9(3) ?
C4 C5 C6 C9 . . . . 179.5(2) ?
C5 C6 C7 C8 . . . . 1.1(3) ?
C9 C6 C7 C8 . . . . -179.4(2) ?
C6 C7 C8 C3 . . . . -0.4(4) ?
O1 C3 C8 C7 . . . . 179.6(2) ?
C4 C3 C8 C7 . . . . -0.5(4) ?
C5 C6 C9 C10 . . . . -5.9(3) ?
C7 C6 C9 C10 . . . . 174.6(2) ?
C6 C9 C10 C11 . . . . 179.11(19) ?
C9 C10 C11 O2 . . . . -11.5(3) ?
C9 C10 C11 C12 . . . . 169.80(19) ?
O2 C11 C12 C17 . . . . -9.3(3) ?
C10 C11 C12 C17 . . . . 169.33(19) ?
O2 C11 C12 C13 . . . . 168.4(2) ?
C10 C11 C12 C13 . . . . -13.0(3) ?
C17 C12 C13 C14 . . . . 1.0(3) ?
C11 C12 C13 C14 . . . . -176.69(18) ?
C25 O4 C14 C15 . . . . -174.2(2) ?
C25 O4 C14 C13 . . . . 5.3(3) ?
C12 C13 C14 O4 . . . . -179.38(19) ?
C12 C13 C14 C15 . . . . 0.1(3) ?
O4 C14 C15 C16 . . . . 177.83(19) ?
C13 C14 C15 C16 . . . . -1.7(3) ?
C18 O3 C16 C15 . . . . -177.5(2) ?
C18 O3 C16 C17 . . . . 2.7(3) ?
C14 C15 C16 O3 . . . . -177.57(19) ?
C14 C15 C16 C17 . . . . 2.2(3) ?
O3 C16 C17 C12 . . . . 178.65(19) ?
C15 C16 C17 C12 . . . . -1.1(3) ?
C13 C12 C17 C16 . . . . -0.5(3) ?
C11 C12 C17 C16 . . . . 177.29(18) ?
C16 O3 C18 C19 . . . . 179.5(2) ?
O3 C18 C19 C20 . . . . -78.4(3) ?
O3 C18 C19 C24 . . . . 103.6(3) ?
C24 C19 C20 C21 . . . . 0.4(3) ?
C18 C19 C20 C21 . . . . -177.6(2) ?
C19 C20 C21 C22 . . . . 0.2(4) ?
C20 C21 C22 C23 . . . . -0.5(4) ?
C21 C22 C23 C24 . . . . 0.2(4) ?
C20 C19 C24 C23 . . . . -0.7(3) ?
C18 C19 C24 C23 . . . . 177.3(2) ?
C22 C23 C24 C19 . . . . 0.4(4) ?
C14 O4 C25 C26 . . . . 176.21(18) ?
O4 C25 C26 C31 . . . . 70.9(2) ?
O4 C25 C26 C27 . . . . -109.3(2) ?
C31 C26 C27 C28 . . . . -0.6(3) ?
C25 C26 C27 C28 . . . . 179.60(19) ?
C26 C27 C28 C29 . . . . -0.6(3) ?
C27 C28 C29 C30 . . . . 1.0(4) ?
C28 C29 C30 C31 . . . . -0.3(4) ?
C27 C26 C31 C30 . . . . 1.3(3) ?
C25 C26 C31 C30 . . . . -178.9(2) ?
C29 C30 C31 C26 . . . . -0.9(4) ?
