#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052089.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_7052089
loop_
_publ_author_name
'Han, Jie'
'Li, Yan-Xia'
'Pang, Mei-Li'
'Cheng, Kai-Ge'
'Wang, Yan-Mei'
'Ma, Yu-Xin'
'Meng, Ji-Ben'
_publ_section_title
;
 A novel photochromic liquid crystal system based on
 biindenylidenedione derivatives
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              543
_journal_paper_doi               10.1039/b613549h
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C27 H26 O2'
_chemical_formula_weight         382.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.907(2)
_cell_angle_beta                 89.471(2)
_cell_angle_gamma                77.551(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2667(9)
_cell_length_b                   8.5979(12)
_cell_length_c                   19.959(3)
_cell_measurement_reflns_used    824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.36
_cell_measurement_theta_min      3.02
_cell_volume                     1044.1(3)
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5743
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.455694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       LABELLAR
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0788P)²+0.0348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                1969
_reflns_number_total             3659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613549h.txt
_cod_data_source_block           50625c
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.1327(2) 0.4217(2) 0.05580(9) 0.0497(5) Uani 1 1 d . . .
H1 H 0.0906 0.5188 0.0470 0.075 Uiso 1 1 calc R . .
O2 O 0.8331(3) 0.27075(19) -0.02841(8) 0.0530(5) Uani 1 1 d . . .
C1 C 0.4292(4) 0.2052(3) 0.08691(11) 0.0441(6) Uani 1 1 d . . .
C2 C 0.3294(5) 0.0997(3) 0.12616(13) 0.0595(7) Uani 1 1 d . . .
H2 H 0.2008 0.1362 0.1487 0.071 Uiso 1 1 calc R . .
C3 C 0.4258(5) -0.0608(3) 0.13091(14) 0.0712(9) Uani 1 1 d . . .
H3 H 0.3602 -0.1338 0.1566 0.085 Uiso 1 1 calc R . .
C4 C 0.6199(5) -0.1160(3) 0.09795(14) 0.0692(9) Uani 1 1 d . . .
H4 H 0.6834 -0.2249 0.1029 0.083 Uiso 1 1 calc R . .
C5 C 0.7180(5) -0.0135(3) 0.05868(13) 0.0565(7) Uani 1 1 d . . .
H5 H 0.8472 -0.0506 0.0365 0.068 Uiso 1 1 calc R . .
C6 C 0.6186(4) 0.1493(3) 0.05258(11) 0.0445(6) Uani 1 1 d . . .
C7 C 0.6778(4) 0.2812(3) 0.00948(12) 0.0414(6) Uani 1 1 d . . .
C8 C 0.5079(3) 0.4290(3) 0.01878(11) 0.0369(6) Uani 1 1 d . . .
C9 C 0.3559(3) 0.3862(3) 0.07570(11) 0.0396(6) Uani 1 1 d . . .
C10 C 0.3929(3) 0.4570(3) 0.14067(11) 0.0390(6) Uani 1 1 d . . .
C11 C 0.2208(4) 0.5209(4) 0.17943(13) 0.0646(8) Uani 1 1 d . . .
H11 H 0.0788 0.5284 0.1642 0.078 Uiso 1 1 calc R . .
C12 C 0.2537(4) 0.5744(4) 0.24034(13) 0.0676(9) Uani 1 1 d . . .
H12 H 0.1327 0.6180 0.2649 0.081 Uiso 1 1 calc R . .
C13 C 0.4598(4) 0.5655(3) 0.26628(12) 0.0457(6) Uani 1 1 d . . .
C14 C 0.6311(4) 0.5048(3) 0.22617(13) 0.0570(7) Uani 1 1 d . . .
H14 H 0.7732 0.4991 0.2409 0.068 Uiso 1 1 calc R . .
C15 C 0.5988(4) 0.4520(3) 0.16480(12) 0.0539(7) Uani 1 1 d . . .
H15 H 0.7193 0.4122 0.1393 0.065 Uiso 1 1 calc R . .
C16 C 0.4936(4) 0.6182(3) 0.33304(12) 0.0513(7) Uani 1 1 d . . .
C17 C 0.3259(5) 0.6775(5) 0.37322(17) 0.1020(13) Uani 1 1 d . . .
H17 H 0.1833 0.6896 0.3576 0.122 Uiso 1 1 calc R . .
C18 C 0.3593(6) 0.7203(5) 0.43617(16) 0.1014(13) Uani 1 1 d . . .
H18 H 0.2378 0.7589 0.4615 0.122 Uiso 1 1 calc R . .
C19 C 0.5578(5) 0.7092(4) 0.46259(13) 0.0639(8) Uani 1 1 d . . .
C20 C 0.7273(5) 0.6477(6) 0.42383(16) 0.1211(17) Uani 1 1 d . . .
H20 H 0.8692 0.6344 0.4402 0.145 Uiso 1 1 calc R . .
C21 C 0.6952(5) 0.6040(5) 0.36050(16) 0.1134(16) Uani 1 1 d . . .
H21 H 0.8170 0.5632 0.3357 0.136 Uiso 1 1 calc R . .
C22 C 0.5832(5) 0.7536(4) 0.53327(14) 0.0832(10) Uani 1 1 d . . .
H22A H 0.4695 0.8469 0.5396 0.100 Uiso 1 1 calc R . .
H22B H 0.5571 0.6664 0.5651 0.100 Uiso 1 1 calc R . .
C23 C 0.7972(5) 0.7889(4) 0.55120(14) 0.0847(10) Uani 1 1 d . . .
H23A H 0.8244 0.8774 0.5204 0.102 Uiso 1 1 calc R . .
H23B H 0.9127 0.6961 0.5457 0.102 Uiso 1 1 calc R . .
C24 C 0.8044(5) 0.8313(4) 0.62318(14) 0.0860(10) Uani 1 1 d . . .
H24A H 0.6840 0.9207 0.6290 0.103 Uiso 1 1 calc R . .
H24B H 0.7825 0.7408 0.6538 0.103 Uiso 1 1 calc R . .
C25 C 1.0154(5) 0.8750(5) 0.64264(15) 0.0926(11) Uani 1 1 d . . .
H25A H 1.1363 0.7863 0.6364 0.111 Uiso 1 1 calc R . .
H25B H 1.0365 0.9667 0.6127 0.111 Uiso 1 1 calc R . .
C26 C 1.0197(6) 0.9141(5) 0.71450(16) 0.1061(13) Uani 1 1 d . . .
H26A H 0.8961 1.0008 0.7209 0.127 Uiso 1 1 calc R . .
H26B H 1.0018 0.8213 0.7443 0.127 Uiso 1 1 calc R . .
C27 C 1.2239(7) 0.9616(6) 0.7345(2) 0.155(2) Uani 1 1 d . . .
H27A H 1.3479 0.8779 0.7273 0.233 Uiso 1 1 calc R . .
H27B H 1.2177 0.9789 0.7812 0.233 Uiso 1 1 calc R . .
H27C H 1.2372 1.0586 0.7077 0.233 Uiso 1 1 calc R . .
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
C9 O1 H1 109.5 . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 C9 127.3(2) . . ?
C6 C1 C9 112.2(2) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C1 C6 C5 121.1(2) . . ?
C1 C6 C7 109.8(2) . . ?
C5 C6 C7 129.0(2) . . ?
O2 C7 C6 126.0(2) . . ?
O2 C7 C8 126.9(2) . . ?
C6 C7 C8 107.08(19) . . ?
C8 C8 C7 124.4(3) 2_665 . ?
C8 C8 C9 127.6(3) 2_665 . ?
C7 C8 C9 108.00(18) . . ?
O1 C9 C1 107.31(18) . . ?
O1 C9 C10 112.32(18) . . ?
C1 C9 C10 109.15(17) . . ?
O1 C9 C8 113.14(18) . . ?
C1 C9 C8 101.82(18) . . ?
C10 C9 C8 112.39(17) . . ?
C15 C10 C11 116.8(2) . . ?
C15 C10 C9 121.8(2) . . ?
C11 C10 C9 121.2(2) . . ?
C10 C11 C12 121.5(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 122.3(2) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 115.6(2) . . ?
C14 C13 C16 122.4(2) . . ?
C12 C13 C16 121.9(2) . . ?
C13 C14 C15 122.2(2) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C10 C15 C14 121.5(2) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C21 C16 C17 114.3(3) . . ?
C21 C16 C13 122.6(2) . . ?
C17 C16 C13 123.0(3) . . ?
C16 C17 C18 122.5(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 123.1(3) . . ?
C19 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C18 C19 C20 115.4(3) . . ?
C18 C19 C22 120.4(3) . . ?
C20 C19 C22 124.1(3) . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 122.8(3) . . ?
C16 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C23 C22 C19 117.1(2) . . ?
C23 C22 H22A 108.0 . . ?
C19 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
C19 C22 H22B 108.0 . . ?
H22A C22 H22B 107.3 . . ?
C22 C23 C24 112.6(3) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 114.4(3) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 113.3(3) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 114.4(3) . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C9 1.417(2) . ?
O1 H1 0.8200 . ?
O2 C7 1.220(3) . ?
C1 C2 1.383(3) . ?
C1 C6 1.385(3) . ?
C1 C9 1.518(3) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.460(3) . ?
C7 C8 1.499(3) . ?
C8 C8 1.347(4) 2_665 ?
C8 C9 1.542(3) . ?
C9 C10 1.530(3) . ?
C10 C15 1.372(3) . ?
C10 C11 1.372(3) . ?
C11 C12 1.377(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(3) . ?
C13 C16 1.483(3) . ?
C14 C15 1.382(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.358(4) . ?
C16 C17 1.359(4) . ?
C17 C18 1.376(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.336(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(4) . ?
C19 C22 1.519(4) . ?
C20 C21 1.385(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.492(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.523(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.515(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.509(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.494(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C6 C1 C2 C3 1.2(4) . . . . ?
C9 C1 C2 C3 -178.5(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C2 C1 C6 C5 -2.5(4) . . . . ?
C9 C1 C6 C5 177.2(2) . . . . ?
C2 C1 C6 C7 174.0(2) . . . . ?
C9 C1 C6 C7 -6.4(3) . . . . ?
C4 C5 C6 C1 1.7(4) . . . . ?
C4 C5 C6 C7 -174.0(2) . . . . ?
C1 C6 C7 O2 -178.1(2) . . . . ?
C5 C6 C7 O2 -2.0(4) . . . . ?
C1 C6 C7 C8 -0.2(2) . . . . ?
C5 C6 C7 C8 175.9(2) . . . . ?
O2 C7 C8 C8 6.4(4) . . . 2_665 ?
C6 C7 C8 C8 -171.5(3) . . . 2_665 ?
O2 C7 C8 C9 -175.7(2) . . . . ?
C6 C7 C8 C9 6.4(2) . . . . ?
C2 C1 C9 O1 -51.5(3) . . . . ?
C6 C1 C9 O1 128.9(2) . . . . ?
C2 C1 C9 C10 70.5(3) . . . . ?
C6 C1 C9 C10 -109.2(2) . . . . ?
C2 C1 C9 C8 -170.5(2) . . . . ?
C6 C1 C9 C8 9.8(2) . . . . ?
C8 C8 C9 O1 53.5(4) 2_665 . . . ?
C7 C8 C9 O1 -124.3(2) . . . . ?
C8 C8 C9 C1 168.3(3) 2_665 . . . ?
C7 C8 C9 C1 -9.5(2) . . . . ?
C8 C8 C9 C10 -75.0(3) 2_665 . . . ?
C7 C8 C9 C10 107.2(2) . . . . ?
O1 C9 C10 C15 -172.7(2) . . . . ?
C1 C9 C10 C15 68.4(3) . . . . ?
C8 C9 C10 C15 -43.8(3) . . . . ?
O1 C9 C10 C11 10.8(3) . . . . ?
C1 C9 C10 C11 -108.1(3) . . . . ?
C8 C9 C10 C11 139.7(2) . . . . ?
C15 C10 C11 C12 -1.4(4) . . . . ?
C9 C10 C11 C12 175.3(2) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C11 C12 C13 C14 2.2(4) . . . . ?
C11 C12 C13 C16 -177.9(2) . . . . ?
C12 C13 C14 C15 -1.7(4) . . . . ?
C16 C13 C14 C15 178.3(2) . . . . ?
C11 C10 C15 C14 1.8(4) . . . . ?
C9 C10 C15 C14 -174.8(2) . . . . ?
C13 C14 C15 C10 -0.2(4) . . . . ?
C14 C13 C16 C21 -2.9(4) . . . . ?
C12 C13 C16 C21 177.2(3) . . . . ?
C14 C13 C16 C17 -179.6(3) . . . . ?
C12 C13 C16 C17 0.4(4) . . . . ?
C21 C16 C17 C18 0.4(6) . . . . ?
C13 C16 C17 C18 177.4(3) . . . . ?
C16 C17 C18 C19 0.8(7) . . . . ?
C17 C18 C19 C20 -1.9(6) . . . . ?
C17 C18 C19 C22 -178.1(3) . . . . ?
C18 C19 C20 C21 1.7(6) . . . . ?
C22 C19 C20 C21 177.8(4) . . . . ?
C17 C16 C21 C20 -0.6(6) . . . . ?
C13 C16 C21 C20 -177.6(3) . . . . ?
C19 C20 C21 C16 -0.5(7) . . . . ?
C18 C19 C22 C23 -160.9(3) . . . . ?
C20 C19 C22 C23 23.3(5) . . . . ?
C19 C22 C23 C24 -179.8(3) . . . . ?
C22 C23 C24 C25 -177.5(3) . . . . ?
C23 C24 C25 C26 -179.1(3) . . . . ?
C24 C25 C26 C27 -178.5(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139175762
