#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:15:21 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240673.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_7240673
loop_
_publ_author_name
'Chen, Qinfang'
'Pan, Yihao'
'Zhao, Dongxin'
'Yang, Weiran'
'Zheng, Jing'
_publ_section_title
;
 Construct indeno[1,2-b]oxepine or cis-cyclopropylacrylate by sulfur
 ylides
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              21895
_journal_page_last               21906
_journal_paper_doi               10.1039/D0RA03919E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C25 H24 O7'
_chemical_formula_sum            'C25 H24 O7'
_chemical_formula_weight         436.44
_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             2020-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2020-03-19 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.297(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8673(16)
_cell_length_b                   10.1312(9)
_cell_length_c                   11.7065(11)
_cell_measurement_reflns_used    1521
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.138
_cell_measurement_theta_min      2.238
_cell_volume                     2158.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13474
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         2.238
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0644
_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)+(0.0517P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2079
_reflns_number_total             5373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra03919e2.cif
_cod_data_source_block           190721d
_cod_depositor_comments
'Adding full bibliography for 7240673--7240674.cif.'
_cod_database_code               7240673
_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   0.990
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_shelx_shelxl_version_number     2014/7
_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
O1 O 0.08079(9) 0.81675(18) 1.01913(17) 0.0604(5) Uani 1 1 d . . . . .
O2 O 0.13511(10) 1.03812(19) 0.69331(18) 0.0683(6) Uani 1 1 d . . . . .
O3 O 0.28980(10) 0.56537(19) 0.96547(17) 0.0671(6) Uani 1 1 d . . . . .
O4 O 0.28904(11) 0.7111(2) 0.82118(18) 0.0715(6) Uani 1 1 d . . . . .
O5 O 0.37096(9) 0.90397(18) 1.03088(16) 0.0570(5) Uani 1 1 d . . . . .
O6 O 0.44716(10) 1.10566(19) 1.17523(18) 0.0672(6) Uani 1 1 d . . . . .
O7 O 0.37582(10) 1.3153(2) 1.22717(19) 0.0715(6) Uani 1 1 d . . . . .
C1 C 0.27395(14) 0.6831(3) 0.9121(3) 0.0539(7) Uani 1 1 d . . . . .
C2 C 0.23351(13) 0.7713(3) 0.9748(2) 0.0487(7) Uani 1 1 d . . . . .
C3 C 0.20392(14) 0.7266(3) 1.0585(2) 0.0525(7) Uani 1 1 d . . . . .
H3 H 0.2157 0.6420 1.0883 0.063 Uiso 1 1 calc R . . . .
C4 C 0.15228(14) 0.8083(3) 1.1058(2) 0.0568(7) Uani 1 1 d . . . . .
H4A H 0.1464 0.7692 1.1784 0.068 Uiso 1 1 calc R . . . .
H4B H 0.1724 0.8962 1.1240 0.068 Uiso 1 1 calc R . . . .
C5 C 0.08092(15) 0.8797(3) 0.9182(2) 0.0514(7) Uani 1 1 d . . . . .
C6 C 0.00857(14) 0.8974(3) 0.8307(3) 0.0546(7) Uani 1 1 d . . . . .
C7 C -0.06062(15) 0.8543(3) 0.8305(3) 0.0660(8) Uani 1 1 d . . . . .
H7 H -0.0688 0.8083 0.8946 0.079 Uiso 1 1 calc R . . . .
C8 C -0.11789(16) 0.8820(3) 0.7312(3) 0.0761(9) Uani 1 1 d . . . . .
H8 H -0.1649 0.8516 0.7280 0.091 Uiso 1 1 calc R . . . .
C9 C -0.10644(17) 0.9531(3) 0.6377(3) 0.0795(10) Uani 1 1 d . . . . .
H9 H -0.1459 0.9719 0.5731 0.095 Uiso 1 1 calc R . . . .
C10 C -0.03637(17) 0.9974(3) 0.6388(3) 0.0688(8) Uani 1 1 d . . . . .
H10 H -0.0284 1.0459 0.5759 0.083 Uiso 1 1 calc R . . . .
C11 C 0.02057(15) 0.9676(3) 0.7354(3) 0.0555(7) Uani 1 1 d . . . . .
C12 C 0.10265(14) 0.9881(3) 0.7603(3) 0.0529(7) Uani 1 1 d . . . . .
C13 C 0.13631(14) 0.9280(3) 0.8765(2) 0.0511(7) Uani 1 1 d . . . . .
C14 C 0.21839(13) 0.9110(3) 0.9245(2) 0.0490(7) Uani 1 1 d . . . . .
H14 H 0.2387 0.9144 0.8556 0.059 Uiso 1 1 calc R . . . .
C15 C 0.25814(13) 1.0192(3) 1.0090(2) 0.0465(6) Uani 1 1 d . . . . .
C16 C 0.33373(14) 1.0113(3) 1.0590(2) 0.0487(7) Uani 1 1 d . . . . .
C17 C 0.37166(14) 1.1130(3) 1.1285(2) 0.0522(7) Uani 1 1 d . . . . .
C18 C 0.33349(15) 1.2230(3) 1.1550(2) 0.0530(7) Uani 1 1 d . . . . .
C19 C 0.25849(15) 1.2311(3) 1.1062(2) 0.0572(8) Uani 1 1 d . . . . .
H19 H 0.2324 1.3036 1.1221 0.069 Uiso 1 1 calc R . . . .
C20 C 0.22224(14) 1.1305(3) 1.0332(2) 0.0541(7) Uani 1 1 d . . . . .
H20 H 0.1720 1.1383 0.9994 0.065 Uiso 1 1 calc R . . . .
C21 C 0.32479(17) 0.4681(3) 0.9042(3) 0.0744(9) Uani 1 1 d . . . . .
H21A H 0.3121 0.3796 0.9233 0.089 Uiso 1 1 calc R . . . .
H21B H 0.3069 0.4801 0.8192 0.089 Uiso 1 1 calc R . . . .
C22 C 0.40492(17) 0.4845(4) 0.9405(3) 0.0911(11) Uani 1 1 d . . . . .
H22A H 0.4178 0.5669 0.9109 0.137 Uiso 1 1 calc GR . . . .
H22B H 0.4276 0.4133 0.9090 0.137 Uiso 1 1 calc GR . . . .
H22C H 0.4218 0.4839 1.0254 0.137 Uiso 1 1 calc GR . . . .
C23 C 0.41020(16) 0.8248(3) 1.1302(3) 0.0698(9) Uani 1 1 d . . . . .
H23A H 0.4537 0.8707 1.1727 0.105 Uiso 1 1 calc GR . . . .
H23B H 0.4238 0.7421 1.1019 0.105 Uiso 1 1 calc GR . . . .
H23C H 0.3792 0.8088 1.1820 0.105 Uiso 1 1 calc GR . . . .
C24 C 0.48753(17) 1.1635(4) 1.1015(3) 0.0963(12) Uani 1 1 d . . . . .
H24A H 0.4748 1.1208 1.0256 0.144 Uiso 1 1 calc GR . . . .
H24B H 0.5392 1.1532 1.1375 0.144 Uiso 1 1 calc GR . . . .
H24C H 0.4759 1.2558 1.0916 0.144 Uiso 1 1 calc GR . . . .
C25 C 0.33884(19) 1.4249(3) 1.2613(3) 0.0842(10) Uani 1 1 d . . . . .
H25A H 0.3137 1.4735 1.1921 0.126 Uiso 1 1 calc GR . . . .
H25B H 0.3740 1.4813 1.3131 0.126 Uiso 1 1 calc GR . . . .
H25C H 0.3039 1.3938 1.3017 0.126 Uiso 1 1 calc GR . . . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O1 C4 115.0(2) . . ?
C1 O3 C21 116.1(2) . . ?
C16 O5 C23 115.5(2) . . ?
C17 O6 C24 113.4(2) . . ?
C18 O7 C25 117.2(2) . . ?
O3 C1 C2 112.6(2) . . ?
O4 C1 O3 123.0(3) . . ?
O4 C1 C2 124.4(3) . . ?
C1 C2 C14 115.7(2) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 C14 121.8(2) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
O1 C4 C3 110.4(2) . . ?
O1 C4 H4A 109.6 . . ?
O1 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O1 C5 C6 116.7(2) . . ?
O1 C5 C13 131.9(3) . . ?
C13 C5 C6 111.3(2) . . ?
C7 C6 C5 131.4(3) . . ?
C7 C6 C11 121.1(3) . . ?
C11 C6 C5 107.5(2) . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.7(3) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 H10 120.9 . . ?
C6 C11 C12 106.9(2) . . ?
C10 C11 C6 121.0(3) . . ?
C10 C11 C12 131.9(3) . . ?
O2 C12 C11 126.4(3) . . ?
O2 C12 C13 126.6(2) . . ?
C13 C12 C11 106.9(2) . . ?
C5 C13 C12 107.2(2) . . ?
C5 C13 C14 129.5(2) . . ?
C12 C13 C14 122.7(2) . . ?
C2 C14 H14 106.0 . . ?
C2 C14 C15 113.8(2) . . ?
C13 C14 C2 108.5(2) . . ?
C13 C14 H14 106.0 . . ?
C13 C14 C15 115.9(2) . . ?
C15 C14 H14 106.0 . . ?
C16 C15 C14 120.1(2) . . ?
C20 C15 C14 122.2(2) . . ?
C20 C15 C16 117.6(2) . . ?
O5 C16 C15 118.3(2) . . ?
O5 C16 C17 120.5(2) . . ?
C17 C16 C15 121.0(2) . . ?
O6 C17 C16 120.5(2) . . ?
O6 C17 C18 119.2(2) . . ?
C16 C17 C18 120.2(2) . . ?
O7 C18 C17 115.4(2) . . ?
O7 C18 C19 125.6(3) . . ?
C19 C18 C17 118.9(3) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 122.4(2) . . ?
C15 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
O3 C21 H21A 109.6 . . ?
O3 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 O3 110.1(3) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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
O1 C4 1.461(3) . ?
O1 C5 1.343(3) . ?
O2 C12 1.225(3) . ?
O3 C1 1.343(3) . ?
O3 C21 1.473(3) . ?
O4 C1 1.206(3) . ?
O5 C16 1.381(3) . ?
O5 C23 1.445(3) . ?
O6 C17 1.387(3) . ?
O6 C24 1.420(4) . ?
O7 C18 1.367(3) . ?
O7 C25 1.424(3) . ?
C1 C2 1.488(4) . ?
C2 C3 1.329(3) . ?
C2 C14 1.531(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.492(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.486(4) . ?
C5 C13 1.356(3) . ?
C6 C7 1.376(4) . ?
C6 C11 1.392(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(4) . ?
C11 C12 1.513(4) . ?
C12 C13 1.473(4) . ?
C13 C14 1.511(3) . ?
C14 H14 0.9800 . ?
C14 C15 1.533(4) . ?
C15 C16 1.394(3) . ?
C15 C20 1.383(3) . ?
C16 C17 1.389(4) . ?
C17 C18 1.405(4) . ?
C18 C19 1.382(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.468(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
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
O1 C5 C6 C7 -4.0(4) . . . . ?
O1 C5 C6 C11 178.2(2) . . . . ?
O1 C5 C13 C12 -179.5(3) . . . . ?
O1 C5 C13 C14 8.9(5) . . . . ?
O2 C12 C13 C5 -177.3(3) . . . . ?
O2 C12 C13 C14 -5.0(4) . . . . ?
O3 C1 C2 C3 -13.0(4) . . . . ?
O3 C1 C2 C14 175.7(2) . . . . ?
O4 C1 C2 C3 164.6(3) . . . . ?
O4 C1 C2 C14 -6.7(4) . . . . ?
O5 C16 C17 O6 -3.0(4) . . . . ?
O5 C16 C17 C18 178.9(2) . . . . ?
O6 C17 C18 O7 -0.2(4) . . . . ?
O6 C17 C18 C19 178.7(2) . . . . ?
O7 C18 C19 C20 179.4(3) . . . . ?
C1 O3 C21 C22 87.9(3) . . . . ?
C1 C2 C3 C4 -168.8(2) . . . . ?
C1 C2 C14 C13 114.6(2) . . . . ?
C1 C2 C14 C15 -114.8(2) . . . . ?
C2 C3 C4 O1 73.6(3) . . . . ?
C2 C14 C15 C16 52.4(3) . . . . ?
C2 C14 C15 C20 -131.4(2) . . . . ?
C3 C2 C14 C13 -56.7(3) . . . . ?
C3 C2 C14 C15 73.9(3) . . . . ?
C4 O1 C5 C6 -176.5(2) . . . . ?
C4 O1 C5 C13 6.4(4) . . . . ?
C5 O1 C4 C3 -64.6(3) . . . . ?
C5 C6 C7 C8 -176.8(3) . . . . ?
C5 C6 C11 C10 178.9(3) . . . . ?
C5 C6 C11 C12 3.0(3) . . . . ?
C5 C13 C14 C2 36.1(4) . . . . ?
C5 C13 C14 C15 -93.3(3) . . . . ?
C6 C5 C13 C12 3.3(3) . . . . ?
C6 C5 C13 C14 -168.3(2) . . . . ?
C6 C7 C8 C9 -1.9(5) . . . . ?
C6 C11 C12 O2 174.8(3) . . . . ?
C6 C11 C12 C13 -1.2(3) . . . . ?
C7 C6 C11 C10 0.8(4) . . . . ?
C7 C6 C11 C12 -175.1(2) . . . . ?
C7 C8 C9 C10 1.4(5) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C6 -1.3(4) . . . . ?
C9 C10 C11 C12 173.4(3) . . . . ?
C10 C11 C12 O2 -0.5(5) . . . . ?
C10 C11 C12 C13 -176.5(3) . . . . ?
C11 C6 C7 C8 0.8(4) . . . . ?
C11 C12 C13 C5 -1.3(3) . . . . ?
C11 C12 C13 C14 171.0(2) . . . . ?
C12 C13 C14 C2 -134.3(3) . . . . ?
C12 C13 C14 C15 96.3(3) . . . . ?
C13 C5 C6 C7 173.7(3) . . . . ?
C13 C5 C6 C11 -4.1(3) . . . . ?
C13 C14 C15 C16 179.2(2) . . . . ?
C13 C14 C15 C20 -4.6(4) . . . . ?
C14 C2 C3 C4 2.0(4) . . . . ?
C14 C15 C16 O5 -0.4(3) . . . . ?
C14 C15 C16 C17 175.0(2) . . . . ?
C14 C15 C20 C19 -177.5(2) . . . . ?
C15 C16 C17 O6 -178.3(2) . . . . ?
C15 C16 C17 C18 3.5(4) . . . . ?
C16 C15 C20 C19 -1.2(4) . . . . ?
C16 C17 C18 O7 177.9(2) . . . . ?
C16 C17 C18 C19 -3.1(4) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C15 1.6(4) . . . . ?
C20 C15 C16 O5 -176.8(2) . . . . ?
C20 C15 C16 C17 -1.4(4) . . . . ?
C21 O3 C1 O4 -2.3(4) . . . . ?
C21 O3 C1 C2 175.5(2) . . . . ?
C23 O5 C16 C15 -121.5(2) . . . . ?
C23 O5 C16 C17 63.0(3) . . . . ?
C24 O6 C17 C16 91.8(3) . . . . ?
C24 O6 C17 C18 -90.1(3) . . . . ?
C25 O7 C18 C17 -176.8(2) . . . . ?
C25 O7 C18 C19 4.4(4) . . . . ?
