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#$Date: 2020-06-06 01:57:35 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/84/4038464.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_4038464
loop_
_publ_author_name
'Kamble, Siddharth B.'
'Maliekal, Parimal J.'
'Dharpure, Pankaj D.'
'Badani, Purav M.'
'Karnik, Anil V.'
_publ_section_title
;
 Synthesis of Concave and Vaulted 2H-Pyran-Fused BINOLs and
 Corresponding [5] and [7]-Oxa-helicenoids: Regioselective
 Cascade-Concerted Route and DFT Studies.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00363
_journal_year                    2020
_chemical_formula_sum            'C27 H16 O5'
_chemical_formula_weight         420.40
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   37.052(6)
_cell_length_b                   37.052(6)
_cell_length_c                   7.5084(14)
_cell_measurement_temperature    296(2)
_cell_volume                     8927(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            50670
_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         28.357
_diffrn_reflns_theta_min         2.786
_exptl_absorpt_coefficient_mu    0.032
_exptl_crystal_density_diffrn    0.469
_exptl_crystal_F_000             1308
_refine_diff_density_max         4.736
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.793
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.793
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.1231
_refine_ls_shift/su_max          0.394
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4071
_refine_ls_wR_factor_ref         0.4370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3441
_reflns_number_total             4922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00363_si_002.cif
_cod_data_source_block           pkdsk1_1_0m
_cod_database_code               4038464
_shelx_shelxl_version_number     2017/1
_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.38150(9) 0.40041(10) 0.5189(4) 0.0220(8) Uani 1 1 d . . . . .
O2 O 0.21587(10) 0.36026(9) 0.2923(4) 0.0219(8) Uani 1 1 d . . . . .
O3 O 0.35931(10) 0.56164(10) 0.6997(5) 0.0291(9) Uani 1 1 d . . . . .
H53 H 0.375401 0.563296 0.620970 0.044 Uiso 1 1 calc R U . . .
O4 O 0.33214(11) 0.56359(11) 0.3229(6) 0.0352(10) Uani 1 1 d . . . . .
H51 H 0.345442 0.587341 0.283197 0.053 Uiso 1 1 calc R U . . .
C1 C 0.34672(15) 0.38146(16) 0.6409(7) 0.0274(11) Uani 1 1 d . . . . .
H1A H 0.349741 0.362274 0.718951 0.033 Uiso 1 1 calc R U . . .
H1B H 0.320964 0.365837 0.574608 0.033 Uiso 1 1 calc R U . . .
C2 C 0.38330(12) 0.43214(13) 0.4217(6) 0.0177(9) Uani 1 1 d . . . . .
C3 C 0.36598(12) 0.45606(13) 0.4803(6) 0.0159(9) Uani 1 1 d . . . . .
C4 C 0.36799(12) 0.48776(12) 0.3661(5) 0.0152(9) Uani 1 1 d . . . . .
C5 C 0.34661(12) 0.51038(13) 0.4015(5) 0.0161(9) Uani 1 1 d . . . . .
C6 C 0.31441(13) 0.49772(13) 0.5440(6) 0.0172(9) Uani 1 1 d . . . . .
C7 C 0.27598(12) 0.45886(13) 0.5401(5) 0.0142(9) Uani 1 1 d . . . . .
C8 C 0.26329(13) 0.42921(13) 0.3950(5) 0.0154(9) Uani 1 1 d . . . . .
C9 C 0.22847(13) 0.39020(13) 0.4195(6) 0.0176(9) Uani 1 1 d . . . . .
C10 C 0.24809(15) 0.36389(15) 0.1760(6) 0.0238(10) Uani 1 1 d . . . . .
H10A H 0.235992 0.343968 0.079440 0.029 Uiso 1 1 calc R U . . .
H10B H 0.267074 0.357846 0.241049 0.029 Uiso 1 1 calc R U . . .
C11 C 0.20279(13) 0.37971(14) 0.5716(6) 0.0202(9) Uani 1 1 d . . . . .
H50 H 0.179512 0.353292 0.582766 0.024 Uiso 1 1 calc R U . . .
C12 C 0.21239(13) 0.40847(15) 0.7010(6) 0.0205(10) Uani 1 1 d . . . . .
H5 H 0.194695 0.402109 0.798357 0.025 Uiso 1 1 calc R U . . .
C13 C 0.24921(13) 0.44845(13) 0.6910(6) 0.0169(9) Uani 1 1 d . . . . .
C14 C 0.25947(13) 0.47681(15) 0.8320(6) 0.0197(9) Uani 1 1 d . . . . .
H16 H 0.241513 0.469607 0.928793 0.024 Uiso 1 1 calc R U . . .
C15 C 0.29502(13) 0.51455(15) 0.8305(6) 0.0223(10) Uani 1 1 d . . . . .
H6 H 0.300992 0.533389 0.923078 0.027 Uiso 1 1 calc R U . . .
C16 C 0.32282(14) 0.52459(14) 0.6849(6) 0.0216(10) Uani 1 1 d . . . . .
C17 C 0.35278(13) 0.54271(13) 0.2878(6) 0.0193(9) Uani 1 1 d . . . . .
C18 C 0.37852(14) 0.55306(14) 0.1348(6) 0.0220(10) Uani 1 1 d . . . . .
H13 H 0.382914 0.575317 0.062787 0.026 Uiso 1 1 calc R U . . .
C19 C 0.39653(13) 0.53018(14) 0.0952(6) 0.0224(10) Uani 1 1 d . . . . .
H12 H 0.412223 0.536045 -0.008465 0.027 Uiso 1 1 calc R U . . .
C20 C 0.39224(12) 0.49756(13) 0.2067(6) 0.0169(9) Uani 1 1 d . . . . .
C21 C 0.41164(13) 0.47406(14) 0.1608(6) 0.0218(10) Uani 1 1 d . . . . .
H7 H 0.428006 0.480974 0.058761 0.026 Uiso 1 1 calc R U . . .
C22 C 0.40669(14) 0.44141(14) 0.2640(6) 0.0221(10) Uani 1 1 d . . . . .
H8 H 0.418655 0.425589 0.230139 0.027 Uiso 1 1 calc R U . . .
C23 C 0.34513(15) 0.41423(17) 0.7483(6) 0.0273(11) Uani 1 1 d . . . . .
H9 H 0.338804 0.410285 0.869110 0.033 Uiso 1 1 calc R U . . .
C24 C 0.35303(13) 0.44960(15) 0.6672(6) 0.0218(10) Uani 1 1 d . . . . .
H10 H 0.350308 0.469864 0.729023 0.026 Uiso 1 1 calc R U . . .
C25 C 0.27970(12) 0.43870(13) 0.2140(6) 0.0169(9) Uani 1 1 d . . . . .
H14 H 0.295754 0.466233 0.177029 0.020 Uiso 1 1 calc R U . . .
C26 C 0.27151(13) 0.40753(14) 0.1018(6) 0.0211(10) Uani 1 1 d . . . . .
H15 H 0.279860 0.412516 -0.016757 0.025 Uiso 1 1 calc R U . . .
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
C2 O1 C1 114.0(3) . . ?
C9 O2 C10 115.0(3) . . ?
C16 O3 H53 109.5 . . ?
C17 O4 H51 109.5 . . ?
O1 C1 C23 109.7(4) . . ?
O1 C1 H1A 109.7 . . ?
C23 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
C23 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C3 122.7(4) . . ?
O1 C2 C22 115.0(4) . . ?
C3 C2 C22 122.2(4) . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 C24 114.5(4) . . ?
C4 C3 C24 126.1(4) . . ?
C3 C4 C20 118.7(4) . . ?
C3 C4 C5 123.5(4) . . ?
C20 C4 C5 117.8(4) . . ?
C17 C5 C4 119.1(4) . . ?
C17 C5 C6 118.1(4) . . ?
C4 C5 C6 122.4(4) . . ?
C16 C6 C7 119.6(4) . . ?
C16 C6 C5 117.8(4) . . ?
C7 C6 C5 122.5(4) . . ?
C13 C7 C6 117.6(4) . . ?
C13 C7 C8 118.3(4) . . ?
C6 C7 C8 124.1(4) . . ?
C9 C8 C7 118.1(4) . . ?
C9 C8 C25 115.7(4) . . ?
C7 C8 C25 125.4(4) . . ?
O2 C9 C8 121.3(4) . . ?
O2 C9 C11 115.8(4) . . ?
C8 C9 C11 122.8(4) . . ?
O2 C10 C26 109.4(4) . . ?
O2 C10 H10A 109.8 . . ?
C26 C10 H10A 109.8 . . ?
O2 C10 H10B 109.8 . . ?
C26 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C9 119.3(4) . . ?
C12 C11 H50 120.3 . . ?
C9 C11 H50 120.3 . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 H5 119.4 . . ?
C13 C12 H5 119.4 . . ?
C14 C13 C7 120.4(4) . . ?
C14 C13 C12 119.8(4) . . ?
C7 C13 C12 119.8(4) . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H16 119.2 . . ?
C13 C14 H16 119.2 . . ?
C14 C15 C16 118.6(4) . . ?
C14 C15 H6 120.7 . . ?
C16 C15 H6 120.7 . . ?
O3 C16 C6 122.8(4) . . ?
O3 C16 C15 115.1(4) . . ?
C6 C16 C15 122.0(4) . . ?
O4 C17 C5 118.3(4) . . ?
O4 C17 C18 119.8(4) . . ?
C5 C17 C18 121.9(4) . . ?
C19 C18 C17 119.1(4) . . ?
C19 C18 H13 120.5 . . ?
C17 C18 H13 120.5 . . ?
C18 C19 C20 121.9(4) . . ?
C18 C19 H12 119.1 . . ?
C20 C19 H12 119.1 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 C4 120.1(4) . . ?
C21 C20 C4 119.6(4) . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H7 119.4 . . ?
C20 C21 H7 119.4 . . ?
C21 C22 C2 119.1(4) . . ?
C21 C22 H8 120.4 . . ?
C2 C22 H8 120.4 . . ?
C24 C23 C1 118.4(4) . . ?
C24 C23 H9 120.8 . . ?
C1 C23 H9 120.8 . . ?
C23 C24 C3 119.3(4) . . ?
C23 C24 H10 120.3 . . ?
C3 C24 H10 120.3 . . ?
C26 C25 C8 119.5(4) . . ?
C26 C25 H14 120.3 . . ?
C8 C25 H14 120.3 . . ?
C25 C26 C10 117.0(4) . . ?
C25 C26 H15 121.5 . . ?
C10 C26 H15 121.5 . . ?
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 C2 1.357(5) . ?
O1 C1 1.445(5) . ?
O2 C9 1.357(5) . ?
O2 C10 1.430(5) . ?
O3 C16 1.367(5) . ?
O3 H53 0.8200 . ?
O4 C17 1.358(5) . ?
O4 H51 0.8200 . ?
C1 C23 1.483(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.400(6) . ?
C2 C22 1.405(6) . ?
C3 C4 1.426(6) . ?
C3 C24 1.464(6) . ?
C4 C20 1.430(6) . ?
C4 C5 1.437(6) . ?
C5 C17 1.393(6) . ?
C5 C6 1.493(6) . ?
C6 C16 1.377(6) . ?
C6 C7 1.432(6) . ?
C7 C13 1.426(6) . ?
C7 C8 1.449(5) . ?
C8 C9 1.387(6) . ?
C8 C25 1.458(6) . ?
C9 C11 1.411(6) . ?
C10 C26 1.508(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.351(6) . ?
C11 H50 0.9300 . ?
C12 C13 1.429(6) . ?
C12 H5 0.9300 . ?
C13 C14 1.404(6) . ?
C14 C15 1.360(7) . ?
C14 H16 0.9300 . ?
C15 C16 1.418(6) . ?
C15 H6 0.9300 . ?
C17 C18 1.418(6) . ?
C18 C19 1.348(7) . ?
C18 H13 0.9300 . ?
C19 C20 1.412(6) . ?
C19 H12 0.9300 . ?
C20 C21 1.421(6) . ?
C21 C22 1.369(7) . ?
C21 H7 0.9300 . ?
C22 H8 0.9300 . ?
C23 C24 1.338(7) . ?
C23 H9 0.9300 . ?
C24 H10 0.9300 . ?
C25 C26 1.336(6) . ?
C25 H14 0.9300 . ?
C26 H15 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H50 O2 0.93 2.60 3.314(5) 134.0 16 yes
C10 H10A O1 0.97 2.57 3.310(5) 133.4 5_554 yes
C11 H50 O2 0.93 2.60 3.314(5) 134.0 16 yes
C11 H50 O2 0.93 2.60 3.314(5) 134.0 16 yes
C10 H10A O1 0.97 2.57 3.310(5) 133.4 5_554 yes
C11 H50 O2 0.93 2.60 3.314(5) 134.0 16 yes
C10 H10A O1 0.97 2.57 3.310(5) 133.4 5_554 yes
C11 H50 O2 0.93 2.60 3.314(5) 134.0 16 yes
C10 H10A O1 0.97 2.57 3.310(5) 133.4 5_554 yes
C10 H10A O1 0.97 2.57 3.310(5) 133.4 5_554 yes
C11 H50 O2 0.93 2.60 3.314(5) 134.0 16 yes
C10 H10A O1 0.97 2.57 3.310(5) 133.4 5_554 yes
C11 H50 O2 0.93 2.60 3.314(5) 134.0 16 yes
C10 H10A O1 0.97 2.57 3.310(5) 133.4 5_554 yes
C11 H50 O2 0.93 2.60 3.314(5) 134.0 16 yes
C10 H10A O1 0.97 2.57 3.310(5) 133.4 5_554 yes
C11 H50 O2 0.93 2.60 3.314(5) 134.0 16 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 O1 C1 C23 -50.3(5) . . . . ?
C1 O1 C2 C3 25.9(6) . . . . ?
C1 O1 C2 C22 -158.9(4) . . . . ?
O1 C2 C3 C4 -177.6(4) . . . . ?
C22 C2 C3 C4 7.5(6) . . . . ?
O1 C2 C3 C24 11.2(6) . . . . ?
C22 C2 C3 C24 -163.7(4) . . . . ?
C2 C3 C4 C20 -8.0(6) . . . . ?
C24 C3 C4 C20 162.0(4) . . . . ?
C2 C3 C4 C5 171.4(4) . . . . ?
C24 C3 C4 C5 -18.5(6) . . . . ?
C3 C4 C5 C17 175.7(4) . . . . ?
C20 C4 C5 C17 -4.8(6) . . . . ?
C3 C4 C5 C6 -11.1(6) . . . . ?
C20 C4 C5 C6 168.4(4) . . . . ?
C17 C5 C6 C16 -71.2(5) . . . . ?
C4 C5 C6 C16 115.5(5) . . . . ?
C17 C5 C6 C7 109.8(5) . . . . ?
C4 C5 C6 C7 -63.5(6) . . . . ?
C16 C6 C7 C13 -4.4(6) . . . . ?
C5 C6 C7 C13 174.6(4) . . . . ?
C16 C6 C7 C8 177.3(4) . . . . ?
C5 C6 C7 C8 -3.7(6) . . . . ?
C13 C7 C8 C9 -7.8(6) . . . . ?
C6 C7 C8 C9 170.5(4) . . . . ?
C13 C7 C8 C25 161.6(4) . . . . ?
C6 C7 C8 C25 -20.2(6) . . . . ?
C10 O2 C9 C8 25.9(6) . . . . ?
C10 O2 C9 C11 -157.2(4) . . . . ?
C7 C8 C9 O2 -177.1(4) . . . . ?
C25 C8 C9 O2 12.5(6) . . . . ?
C7 C8 C9 C11 6.3(6) . . . . ?
C25 C8 C9 C11 -164.1(4) . . . . ?
C9 O2 C10 C26 -51.2(5) . . . . ?
O2 C9 C11 C12 -177.5(4) . . . . ?
C8 C9 C11 C12 -0.7(7) . . . . ?
C9 C11 C12 C13 -3.4(7) . . . . ?
C6 C7 C13 C14 3.9(6) . . . . ?
C8 C7 C13 C14 -177.7(4) . . . . ?
C6 C7 C13 C12 -174.3(4) . . . . ?
C8 C7 C13 C12 4.1(6) . . . . ?
C11 C12 C13 C14 -176.6(4) . . . . ?
C11 C12 C13 C7 1.6(6) . . . . ?
C7 C13 C14 C15 -0.6(6) . . . . ?
C12 C13 C14 C15 177.5(4) . . . . ?
C13 C14 C15 C16 -2.1(7) . . . . ?
C7 C6 C16 O3 178.2(4) . . . . ?
C5 C6 C16 O3 -0.9(6) . . . . ?
C7 C6 C16 C15 1.9(7) . . . . ?
C5 C6 C16 C15 -177.2(4) . . . . ?
C14 C15 C16 O3 -175.1(4) . . . . ?
C14 C15 C16 C6 1.4(7) . . . . ?
C4 C5 C17 O4 179.7(4) . . . . ?
C6 C5 C17 O4 6.2(6) . . . . ?
C4 C5 C17 C18 2.1(6) . . . . ?
C6 C5 C17 C18 -171.4(4) . . . . ?
O4 C17 C18 C19 -175.5(4) . . . . ?
C5 C17 C18 C19 2.0(6) . . . . ?
C17 C18 C19 C20 -3.3(7) . . . . ?
C18 C19 C20 C21 180.0(4) . . . . ?
C18 C19 C20 C4 0.5(6) . . . . ?
C3 C4 C20 C19 -176.9(4) . . . . ?
C5 C4 C20 C19 3.6(6) . . . . ?
C3 C4 C20 C21 3.6(6) . . . . ?
C5 C4 C20 C21 -175.9(4) . . . . ?
C19 C20 C21 C22 -177.8(4) . . . . ?
C4 C20 C21 C22 1.7(6) . . . . ?
C20 C21 C22 C2 -2.5(7) . . . . ?
O1 C2 C22 C21 -177.4(4) . . . . ?
C3 C2 C22 C21 -2.2(7) . . . . ?
O1 C1 C23 C24 40.5(6) . . . . ?
C1 C23 C24 C3 -4.6(7) . . . . ?
C2 C3 C24 C23 -22.1(6) . . . . ?
C4 C3 C24 C23 167.5(4) . . . . ?
C9 C8 C25 C26 -23.1(6) . . . . ?
C7 C8 C25 C26 167.3(4) . . . . ?
C8 C25 C26 C10 -4.6(6) . . . . ?
O2 C10 C26 C25 40.8(5) . . . . ?
