#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052635.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_7052635
loop_
_publ_author_name
'Saad, Ali'
'Jeannin, Olivier'
'Fourmigué, Marc'
_publ_section_title
;
 A binaphthol-substituted tetrathiafulvalene with axial chirality and
 its enantiopure TCNQF4 charge-transfer salts
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1004
_journal_paper_doi               10.1039/c1nj20034h
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C30 H20 O2 S6'
_chemical_formula_sum            'C30 H20 O2 S6'
_chemical_formula_weight         604.82
_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                 99.842(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0832(6)
_cell_length_b                   9.0468(3)
_cell_length_c                   18.4128(6)
_cell_measurement_reflns_used    4139
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.39
_cell_volume                     2639.66(16)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14697
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0441
_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)+(0.0695P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                4398
_reflns_number_total             5944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20034h.txt
_cod_data_source_block           -rac--1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7052635
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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.16817(5) 0.65024(7) 0.46896(4) 0.02677(18) Uani 1 1 d . . .
S2 S 1.29628(6) 0.48207(10) 0.56980(5) 0.0483(3) Uani 1 1 d . . .
S3 S 1.14348(5) 0.46817(9) 0.68428(4) 0.0360(2) Uani 1 1 d . . .
S4 S 1.03767(4) 0.63517(7) 0.56479(4) 0.02399(17) Uani 1 1 d . . .
S5 S 0.91404(4) 0.83713(7) 0.46070(4) 0.02656(18) Uani 1 1 d . . .
S6 S 1.03298(4) 0.87067(7) 0.35569(3) 0.02260(17) Uani 1 1 d . . .
O1 O 0.74441(12) 0.96667(18) 0.34018(10) 0.0248(4) Uani 1 1 d . . .
O2 O 0.84801(11) 1.09033(17) 0.23786(9) 0.0209(4) Uani 1 1 d . . .
C1 C 1.06719(17) 0.7049(3) 0.48362(13) 0.0222(6) Uani 1 1 d . . .
C2 C 1.19358(19) 0.5541(3) 0.55308(15) 0.0285(6) Uani 1 1 d . . .
C3 C 1.3069(2) 0.4152(3) 0.66364(17) 0.0402(8) Uani 1 1 d . . .
H3A H 1.2906 0.3118 0.6623 0.048 Uiso 1 1 calc R . .
H3B H 1.3659 0.4208 0.6862 0.048 Uiso 1 1 calc R . .
C4 C 1.25522(19) 0.4977(3) 0.71194(16) 0.0343(7) Uani 1 1 d . . .
H4A H 1.2671 0.6026 0.7098 0.041 Uiso 1 1 calc R . .
H4B H 1.2720 0.4657 0.7626 0.041 Uiso 1 1 calc R . .
C5 C 1.13395(18) 0.5471(3) 0.59616(14) 0.0269(6) Uani 1 1 d . . .
C6 C 1.01364(17) 0.7920(3) 0.43885(14) 0.0220(6) Uani 1 1 d . . .
C7 C 0.89027(17) 0.9709(3) 0.39174(14) 0.0227(6) Uani 1 1 d . . .
C8 C 0.94363(16) 0.9865(3) 0.34382(13) 0.0204(5) Uani 1 1 d . . .
C9 C 0.80818(17) 1.0503(3) 0.38790(14) 0.0256(6) Uani 1 1 d . . .
H9A H 0.7936 1.0584 0.4367 0.031 Uiso 1 1 calc R . .
H9B H 0.8123 1.1491 0.3684 0.031 Uiso 1 1 calc R . .
C10 C 0.93182(16) 1.0950(3) 0.28034(13) 0.0217(5) Uani 1 1 d . . .
H10A H 0.9433 1.1941 0.2996 0.026 Uiso 1 1 calc R . .
H10B H 0.9723 1.0730 0.2484 0.026 Uiso 1 1 calc R . .
C11 C 0.68575(16) 1.0510(3) 0.29416(15) 0.0234(6) Uani 1 1 d . . .
C12 C 0.63483(18) 1.1527(3) 0.32567(16) 0.0315(7) Uani 1 1 d . . .
H12 H 0.6430 1.1661 0.3765 0.038 Uiso 1 1 calc R . .
C13 C 0.57422(18) 1.2303(3) 0.28111(17) 0.0352(7) Uani 1 1 d . . .
H13 H 0.5413 1.2975 0.3018 0.042 Uiso 1 1 calc R . .
C14 C 0.56025(17) 1.2107(3) 0.20349(17) 0.0298(7) Uani 1 1 d . . .
C15 C 0.49465(18) 1.2861(3) 0.1560(2) 0.0398(8) Uani 1 1 d . . .
H15 H 0.4603 1.3515 0.1763 0.048 Uiso 1 1 calc R . .
C16 C 0.48105(18) 1.2650(3) 0.0819(2) 0.0399(8) Uani 1 1 d . . .
H16 H 0.4368 1.3133 0.0521 0.048 Uiso 1 1 calc R . .
C17 C 0.53416(19) 1.1697(3) 0.05014(17) 0.0364(7) Uani 1 1 d . . .
H17 H 0.5253 1.1565 -0.0007 0.044 Uiso 1 1 calc R . .
C18 C 0.59898(17) 1.0960(3) 0.09368(15) 0.0271(6) Uani 1 1 d . . .
H18 H 0.6344 1.0356 0.0718 0.032 Uiso 1 1 calc R . .
C19 C 0.61258(16) 1.1107(3) 0.17144(15) 0.0237(6) Uani 1 1 d . . .
C20 C 0.67782(16) 1.0304(3) 0.21911(14) 0.0215(6) Uani 1 1 d . . .
C21 C 0.73710(15) 0.9286(2) 0.18974(13) 0.0192(5) Uani 1 1 d . . .
C22 C 0.70881(16) 0.7952(3) 0.15166(13) 0.0204(5) Uani 1 1 d . . .
C23 C 0.62322(16) 0.7482(3) 0.14132(15) 0.0264(6) Uani 1 1 d . . .
H23 H 0.5833 0.8078 0.1580 0.032 Uiso 1 1 calc R . .
C24 C 0.59817(18) 0.6167(3) 0.10724(16) 0.0330(7) Uani 1 1 d . . .
H24 H 0.5419 0.5880 0.1017 0.040 Uiso 1 1 calc R . .
C25 C 0.65730(19) 0.5246(3) 0.08052(16) 0.0317(7) Uani 1 1 d . . .
H25 H 0.6399 0.4358 0.0573 0.038 Uiso 1 1 calc R . .
C26 C 0.73963(18) 0.5663(3) 0.08882(14) 0.0263(6) Uani 1 1 d . . .
H26 H 0.7780 0.5059 0.0705 0.032 Uiso 1 1 calc R . .
C27 C 0.76814(16) 0.7007(3) 0.12505(13) 0.0204(5) Uani 1 1 d . . .
C28 C 0.85419(16) 0.7401(3) 0.13850(13) 0.0206(5) Uani 1 1 d . . .
H28 H 0.8932 0.6796 0.1211 0.025 Uiso 1 1 calc R . .
C29 C 0.88128(16) 0.8654(3) 0.17653(13) 0.0192(5) Uani 1 1 d . . .
H29 H 0.9384 0.8886 0.1858 0.023 Uiso 1 1 calc R . .
C30 C 0.82228(16) 0.9598(3) 0.20174(13) 0.0188(5) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 '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
C1 S1 C2 94.88(12) . . ?
C2 S2 C3 102.95(14) . . ?
C5 S3 C4 97.25(13) . . ?
C5 S4 C1 95.25(13) . . ?
C7 S5 C6 95.11(12) . . ?
C8 S6 C6 94.97(12) . . ?
C11 O1 C9 114.98(18) . . ?
C30 O2 C10 117.51(19) . . ?
C6 C1 S4 119.6(2) . . ?
C6 C1 S1 125.6(2) . . ?
S4 C1 S1 114.77(14) . . ?
C5 C2 S2 128.6(2) . . ?
C5 C2 S1 117.4(2) . . ?
S2 C2 S1 114.06(15) . . ?
C4 C3 S2 115.1(2) . . ?
C4 C3 H3A 108.5 . . ?
S2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
S2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 S3 112.4(2) . . ?
C3 C4 H4A 109.1 . . ?
S3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
S3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C2 C5 S4 117.6(2) . . ?
C2 C5 S3 127.3(2) . . ?
S4 C5 S3 115.02(15) . . ?
C1 C6 S6 125.5(2) . . ?
C1 C6 S5 120.6(2) . . ?
S6 C6 S5 113.95(14) . . ?
C8 C7 C9 125.4(2) . . ?
C8 C7 S5 117.8(2) . . ?
C9 C7 S5 116.66(19) . . ?
C7 C8 C10 124.5(2) . . ?
C7 C8 S6 117.2(2) . . ?
C10 C8 S6 118.27(18) . . ?
O1 C9 C7 107.87(19) . . ?
O1 C9 H9A 110.1 . . ?
C7 C9 H9A 110.1 . . ?
O1 C9 H9B 110.1 . . ?
C7 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O2 C10 C8 112.5(2) . . ?
O2 C10 H10A 109.1 . . ?
C8 C10 H10A 109.1 . . ?
O2 C10 H10B 109.1 . . ?
C8 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C20 C11 O1 118.4(2) . . ?
C20 C11 C12 122.4(2) . . ?
O1 C11 C12 119.2(2) . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 C19 119.4(3) . . ?
C15 C14 C19 118.5(3) . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 118.4(2) . . ?
C18 C19 C20 122.5(2) . . ?
C14 C19 C20 119.0(2) . . ?
C11 C20 C19 118.3(2) . . ?
C11 C20 C21 119.4(2) . . ?
C19 C20 C21 122.2(2) . . ?
C30 C21 C22 118.4(2) . . ?
C30 C21 C20 119.6(2) . . ?
C22 C21 C20 121.9(2) . . ?
C23 C22 C27 117.6(2) . . ?
C23 C22 C21 122.5(2) . . ?
C27 C22 C21 119.9(2) . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.2(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 121.8(2) . . ?
C28 C27 C22 118.8(2) . . ?
C26 C27 C22 119.4(2) . . ?
C29 C28 C27 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 119.8(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C21 C30 O2 117.4(2) . . ?
C21 C30 C29 121.8(2) . . ?
O2 C30 C29 120.8(2) . . ?
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
S1 C1 1.762(3) . ?
S1 C2 1.763(3) . ?
S2 C2 1.753(3) . ?
S2 C3 1.811(3) . ?
S3 C5 1.755(3) . ?
S3 C4 1.802(3) . ?
S4 C5 1.750(3) . ?
S4 C1 1.761(2) . ?
S5 C7 1.749(3) . ?
S5 C6 1.765(3) . ?
S6 C8 1.761(3) . ?
S6 C6 1.764(2) . ?
O1 C11 1.384(3) . ?
O1 C9 1.445(3) . ?
O2 C30 1.383(3) . ?
O2 C10 1.439(3) . ?
C1 C6 1.341(4) . ?
C2 C5 1.346(4) . ?
C3 C4 1.514(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C7 C8 1.339(4) . ?
C7 C9 1.494(4) . ?
C8 C10 1.513(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C20 1.378(4) . ?
C11 C12 1.420(4) . ?
C12 C13 1.357(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.419(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.424(4) . ?
C14 C19 1.430(4) . ?
C15 C16 1.359(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.409(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.417(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.444(4) . ?
C20 C21 1.492(3) . ?
C21 C30 1.379(3) . ?
C21 C22 1.430(3) . ?
C22 C23 1.422(3) . ?
C22 C27 1.429(3) . ?
C23 C24 1.372(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.414(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.360(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.424(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.410(3) . ?
C28 C29 1.364(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.413(3) . ?
C29 H29 0.9300 . ?
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
C5 S4 C1 C6 -176.7(2) . . . . ?
C5 S4 C1 S1 3.48(16) . . . . ?
C2 S1 C1 C6 176.5(2) . . . . ?
C2 S1 C1 S4 -3.67(16) . . . . ?
C3 S2 C2 C5 -6.5(3) . . . . ?
C3 S2 C2 S1 172.30(16) . . . . ?
C1 S1 C2 C5 2.5(2) . . . . ?
C1 S1 C2 S2 -176.40(15) . . . . ?
C2 S2 C3 C4 -29.2(3) . . . . ?
S2 C3 C4 S3 68.4(3) . . . . ?
C5 S3 C4 C3 -62.7(2) . . . . ?
S2 C2 C5 S4 178.25(16) . . . . ?
S1 C2 C5 S4 -0.5(3) . . . . ?
S2 C2 C5 S3 2.5(4) . . . . ?
S1 C2 C5 S3 -176.26(15) . . . . ?
C1 S4 C5 C2 -1.8(2) . . . . ?
C1 S4 C5 S3 174.46(15) . . . . ?
C4 S3 C5 C2 28.6(3) . . . . ?
C4 S3 C5 S4 -147.23(16) . . . . ?
S4 C1 C6 S6 -179.90(13) . . . . ?
S1 C1 C6 S6 -0.1(4) . . . . ?
S4 C1 C6 S5 0.0(3) . . . . ?
S1 C1 C6 S5 179.84(13) . . . . ?
C8 S6 C6 C1 -170.4(2) . . . . ?
C8 S6 C6 S5 9.67(15) . . . . ?
C7 S5 C6 C1 170.2(2) . . . . ?
C7 S5 C6 S6 -9.85(16) . . . . ?
C6 S5 C7 C8 6.3(2) . . . . ?
C6 S5 C7 C9 -178.39(19) . . . . ?
C9 C7 C8 C10 4.1(4) . . . . ?
S5 C7 C8 C10 179.02(18) . . . . ?
C9 C7 C8 S6 -175.30(19) . . . . ?
S5 C7 C8 S6 -0.4(3) . . . . ?
C6 S6 C8 C7 -5.7(2) . . . . ?
C6 S6 C8 C10 174.85(19) . . . . ?
C11 O1 C9 C7 -140.8(2) . . . . ?
C8 C7 C9 O1 85.9(3) . . . . ?
S5 C7 C9 O1 -89.0(2) . . . . ?
C30 O2 C10 C8 -63.0(3) . . . . ?
C7 C8 C10 O2 -48.1(3) . . . . ?
S6 C8 C10 O2 131.33(19) . . . . ?
C9 O1 C11 C20 121.3(2) . . . . ?
C9 O1 C11 C12 -60.1(3) . . . . ?
C20 C11 C12 C13 1.9(4) . . . . ?
O1 C11 C12 C13 -176.6(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C15 177.2(3) . . . . ?
C12 C13 C14 C19 -1.8(4) . . . . ?
C13 C14 C15 C16 -179.0(3) . . . . ?
C19 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 -1.9(4) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C19 1.8(4) . . . . ?
C17 C18 C19 C14 -3.5(4) . . . . ?
C17 C18 C19 C20 177.4(2) . . . . ?
C13 C14 C19 C18 -178.3(2) . . . . ?
C15 C14 C19 C18 2.6(4) . . . . ?
C13 C14 C19 C20 0.8(4) . . . . ?
C15 C14 C19 C20 -178.3(2) . . . . ?
O1 C11 C20 C19 175.7(2) . . . . ?
C12 C11 C20 C19 -2.9(4) . . . . ?
O1 C11 C20 C21 -5.2(3) . . . . ?
C12 C11 C20 C21 176.2(2) . . . . ?
C18 C19 C20 C11 -179.4(2) . . . . ?
C14 C19 C20 C11 1.5(3) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C14 C19 C20 C21 -177.6(2) . . . . ?
C11 C20 C21 C30 -62.4(3) . . . . ?
C19 C20 C21 C30 116.6(3) . . . . ?
C11 C20 C21 C22 115.0(3) . . . . ?
C19 C20 C21 C22 -65.9(3) . . . . ?
C30 C21 C22 C23 175.4(2) . . . . ?
C20 C21 C22 C23 -2.1(4) . . . . ?
C30 C21 C22 C27 -2.0(3) . . . . ?
C20 C21 C22 C27 -179.5(2) . . . . ?
C27 C22 C23 C24 0.2(4) . . . . ?
C21 C22 C23 C24 -177.3(2) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C25 C26 C27 C28 175.5(2) . . . . ?
C25 C26 C27 C22 -1.5(4) . . . . ?
C23 C22 C27 C28 -176.2(2) . . . . ?
C21 C22 C27 C28 1.3(3) . . . . ?
C23 C22 C27 C26 0.9(3) . . . . ?
C21 C22 C27 C26 178.4(2) . . . . ?
C26 C27 C28 C29 -176.6(2) . . . . ?
C22 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C22 C21 C30 O2 179.2(2) . . . . ?
C20 C21 C30 O2 -3.2(3) . . . . ?
C22 C21 C30 C29 1.0(4) . . . . ?
C20 C21 C30 C29 178.6(2) . . . . ?
C10 O2 C30 C21 151.7(2) . . . . ?
C10 O2 C30 C29 -30.1(3) . . . . ?
C28 C29 C30 C21 0.7(4) . . . . ?
C28 C29 C30 O2 -177.4(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26323633
2 PubChem 101803105
