#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/64/7206471.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_7206471
loop_
_publ_author_name
'Sui, Yan'
'Liu, Dong-Sheng'
'Hu, Rong-Hua'
'Chen, Hong-Mei'
_publ_section_title
;
 Discovery of a new type of organic ferroelectric materials in natural
 biomass dehydroabietylamine Schiff bases
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              14599
_journal_paper_doi               10.1039/c0jm03461d
_journal_volume                  21
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C27 H34 Br N O'
_chemical_formula_sum            'C27 H34 Br N O'
_chemical_formula_weight         468.46
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.785(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.264(4)
_cell_length_b                   6.189(2)
_cell_length_c                   17.301(6)
_cell_measurement_reflns_used    7118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.69
_cell_volume                     1176.2(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6409
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  0.7417
_exptl_absorpt_correction_T_min  0.4604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(13)
_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     275
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0526
_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)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                2315
_reflns_number_total             4196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm03461d.txt
_cod_data_source_block           90622dm
_cod_original_cell_volume        1176.2(8)
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               7206471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Br1 Br 0.88674(5) -0.08203(14) 0.52161(4) 0.0994(3) Uani 1 1 d .
C1 C 0.5308(5) -0.2468(10) 0.4180(3) 0.0541(14) Uani 1 1 d .
C2 C 0.5427(5) -0.4593(9) 0.3947(3) 0.0557(14) Uani 1 1 d .
C3 C 0.6553(5) -0.5530(12) 0.4074(3) 0.0699(16) Uani 1 1 d .
H3 H 0.6632 -0.6932 0.3898 0.084 Uiso 1 1 calc R
C4 C 0.7563(5) -0.4425(11) 0.4457(3) 0.0668(17) Uani 1 1 d .
H4 H 0.8323 -0.5085 0.4552 0.080 Uiso 1 1 calc R
C5 C 0.7454(5) -0.2359(11) 0.4698(3) 0.0620(15) Uani 1 1 d .
C6 C 0.6344(4) -0.1366(9) 0.4569(3) 0.0565(15) Uani 1 1 d .
H6 H 0.6281 0.0044 0.4741 0.068 Uiso 1 1 calc R
C7 C 0.4135(4) -0.1348(9) 0.4005(3) 0.0567(15) Uani 1 1 d .
H7 H 0.4094 0.0104 0.4136 0.068 Uiso 1 1 calc R
C8 C 0.1999(4) -0.1266(10) 0.3471(3) 0.0623(16) Uani 1 1 d .
H8A H 0.2113 0.0284 0.3531 0.075 Uiso 1 1 calc R
H8B H 0.1497 -0.1735 0.3829 0.075 Uiso 1 1 calc R
C9 C 0.1346(4) -0.1791(8) 0.2606(3) 0.0527(15) Uani 1 1 d .
C10 C 0.2153(4) -0.0883(14) 0.2073(3) 0.0650(14) Uani 1 1 d .
H10A H 0.2398 0.0574 0.2245 0.078 Uiso 1 1 calc R
H10B H 0.2884 -0.1756 0.2142 0.078 Uiso 1 1 calc R
C11 C 0.1536(4) -0.0834(14) 0.1203(3) 0.0734(15) Uani 1 1 d .
H11A H 0.1346 -0.2298 0.1016 0.088 Uiso 1 1 calc R
H11B H 0.2087 -0.0217 0.0904 0.088 Uiso 1 1 calc R
C12 C 0.0362(4) 0.0506(10) 0.1060(3) 0.0605(15) Uani 1 1 d .
H12A H -0.0016 0.0506 0.0498 0.073 Uiso 1 1 calc R
H12B H 0.0556 0.1988 0.1222 0.073 Uiso 1 1 calc R
C13 C -0.0537(4) -0.0421(10) 0.1527(3) 0.0504(14) Uani 1 1 d .
C14 C 0.0116(3) -0.0564(10) 0.2419(2) 0.0470(12) Uani 1 1 d .
H14 H 0.0329 0.0933 0.2575 0.056 Uiso 1 1 calc R
C15 C -0.0793(4) -0.1216(11) 0.2905(3) 0.0632(16) Uani 1 1 d .
H15A H -0.1204 -0.2534 0.2691 0.076 Uiso 1 1 calc R
H15B H -0.0368 -0.1495 0.3448 0.076 Uiso 1 1 calc R
C16 C -0.1715(5) 0.0548(11) 0.2892(3) 0.0774(19) Uani 1 1 d .
H16A H -0.1346 0.1687 0.3252 0.093 Uiso 1 1 calc R
H16B H -0.2394 -0.0030 0.3087 0.093 Uiso 1 1 calc R
C17 C -0.2194(5) 0.1515(9) 0.2082(3) 0.0591(15) Uani 1 1 d .
C18 C -0.1641(4) 0.1111(8) 0.1461(3) 0.0484(14) Uani 1 1 d .
C19 C -0.2174(5) 0.2015(9) 0.0734(3) 0.0624(16) Uani 1 1 d .
H19 H -0.1819 0.1769 0.0305 0.075 Uiso 1 1 calc R
C20 C -0.3200(5) 0.3252(9) 0.0622(3) 0.0667(18) Uani 1 1 d .
H20 H -0.3536 0.3795 0.0120 0.080 Uiso 1 1 calc R
C21 C -0.3743(4) 0.3707(10) 0.1235(4) 0.0646(16) Uani 1 1 d .
C22 C -0.3240(5) 0.2816(9) 0.1959(3) 0.0651(16) Uani 1 1 d .
H22 H -0.3603 0.3084 0.2383 0.078 Uiso 1 1 calc R
C23 C 0.1197(5) -0.4222(8) 0.2522(4) 0.0675(17) Uani 1 1 d .
H23A H 0.0536 -0.4681 0.2750 0.101 Uiso 1 1 calc R
H23B H 0.1934 -0.4918 0.2792 0.101 Uiso 1 1 calc R
H23C H 0.1028 -0.4605 0.1971 0.101 Uiso 1 1 calc R
C24 C -0.1049(5) -0.2564(9) 0.1159(4) 0.0694(17) Uani 1 1 d .
H24A H -0.1599 -0.2294 0.0659 0.104 Uiso 1 1 calc R
H24B H -0.1476 -0.3280 0.1508 0.104 Uiso 1 1 calc R
H24C H -0.0393 -0.3464 0.1077 0.104 Uiso 1 1 calc R
C25 C -0.4873(5) 0.5097(11) 0.1118(4) 0.084(2) Uani 1 1 d .
H25 H -0.5059 0.5508 0.0558 0.100 Uiso 1 1 calc R
C26 C -0.4671(6) 0.7148(11) 0.1564(5) 0.106(3) Uani 1 1 d .
H26A H -0.4417 0.6846 0.2121 0.160 Uiso 1 1 calc R
H26B H -0.5414 0.7966 0.1467 0.160 Uiso 1 1 calc R
H26C H -0.4050 0.7967 0.1395 0.160 Uiso 1 1 calc R
C27 C -0.5966(5) 0.3866(15) 0.1239(5) 0.113(3) Uani 1 1 d .
H27A H -0.5853 0.3470 0.1787 0.169 Uiso 1 1 calc R
H27B H -0.6066 0.2585 0.0919 0.169 Uiso 1 1 calc R
H27C H -0.6678 0.4755 0.1090 0.169 Uiso 1 1 calc R
N1 N 0.3178(4) -0.2345(7) 0.3678(3) 0.0598(12) Uani 1 1 d .
O1 O 0.4440(3) -0.5755(8) 0.3581(2) 0.0767(10) Uani 1 1 d .
H1 H 0.3786 -0.4531 0.3575 0.092 Uiso 1 1 d 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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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_publ_flag
C6 C1 C2 118.7(5) ?
C6 C1 C7 119.4(5) ?
C2 C1 C7 121.9(5) ?
O1 C2 C3 119.0(6) ?
O1 C2 C1 121.0(5) ?
C3 C2 C1 120.0(6) ?
C2 C3 C4 120.6(7) ?
C2 C3 H3 119.7 ?
C4 C3 H3 119.7 ?
C5 C4 C3 119.8(6) ?
C5 C4 H4 120.1 ?
C3 C4 H4 120.1 ?
C4 C5 C6 121.0(5) ?
C4 C5 Br1 119.5(5) y
C6 C5 Br1 119.5(5) y
C5 C6 C1 119.9(6) ?
C5 C6 H6 120.1 ?
C1 C6 H6 120.1 ?
N1 C7 C1 120.2(5) y
N1 C7 H7 119.9 ?
C1 C7 H7 119.9 ?
N1 C8 C9 110.6(4) y
N1 C8 H8A 109.5 ?
C9 C8 H8A 109.5 ?
N1 C8 H8B 109.5 ?
C9 C8 H8B 109.5 ?
H8A C8 H8B 108.1 ?
C23 C9 C10 111.9(5) ?
C23 C9 C14 113.0(4) ?
C10 C9 C14 108.4(4) ?
C23 C9 C8 108.6(5) ?
C10 C9 C8 106.6(4) ?
C14 C9 C8 108.1(4) ?
C11 C10 C9 113.7(4) ?
C11 C10 H10A 108.8 ?
C9 C10 H10A 108.8 ?
C11 C10 H10B 108.8 ?
C9 C10 H10B 108.8 ?
H10A C10 H10B 107.7 ?
C10 C11 C12 111.2(5) ?
C10 C11 H11A 109.4 ?
C12 C11 H11A 109.4 ?
C10 C11 H11B 109.4 ?
C12 C11 H11B 109.4 ?
H11A C11 H11B 108.0 ?
C11 C12 C13 110.9(5) ?
C11 C12 H12A 109.4 ?
C13 C12 H12A 109.4 ?
C11 C12 H12B 109.4 ?
C13 C12 H12B 109.4 ?
H12A C12 H12B 108.0 ?
C24 C13 C12 109.6(4) ?
C24 C13 C18 106.1(4) ?
C12 C13 C18 110.1(4) ?
C24 C13 C14 114.6(5) ?
C12 C13 C14 108.7(4) ?
C18 C13 C14 107.7(4) ?
C15 C14 C9 115.8(4) ?
C15 C14 C13 109.6(4) ?
C9 C14 C13 116.0(4) ?
C15 C14 H14 104.6 ?
C9 C14 H14 104.6 ?
C13 C14 H14 104.6 ?
C16 C15 C14 110.3(5) ?
C16 C15 H15A 109.6 ?
C14 C15 H15A 109.6 ?
C16 C15 H15B 109.6 ?
C14 C15 H15B 109.6 ?
H15A C15 H15B 108.1 ?
C15 C16 C17 113.9(5) ?
C15 C16 H16A 108.8 ?
C17 C16 H16A 108.8 ?
C15 C16 H16B 108.8 ?
C17 C16 H16B 108.8 ?
H16A C16 H16B 107.7 ?
C18 C17 C22 119.6(5) ?
C18 C17 C16 121.4(5) ?
C22 C17 C16 119.0(5) ?
C17 C18 C19 117.0(5) ?
C17 C18 C13 123.1(5) ?
C19 C18 C13 119.6(5) ?
C20 C19 C18 122.6(5) ?
C20 C19 H19 118.7 ?
C18 C19 H19 118.7 ?
C19 C20 C21 121.1(5) ?
C19 C20 H20 119.4 ?
C21 C20 H20 119.4 ?
C20 C21 C22 117.4(5) ?
C20 C21 C25 121.5(5) ?
C22 C21 C25 121.1(5) ?
C21 C22 C17 122.2(5) ?
C21 C22 H22 118.9 ?
C17 C22 H22 118.9 ?
C9 C23 H23A 109.5 ?
C9 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C9 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
C13 C24 H24A 109.5 ?
C13 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C13 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C26 C25 C27 113.6(7) ?
C26 C25 C21 113.0(5) ?
C27 C25 C21 112.6(6) ?
C26 C25 H25 105.6 ?
C27 C25 H25 105.6 ?
C21 C25 H25 105.6 ?
C25 C26 H26A 109.5 ?
C25 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C25 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C25 C27 H27A 109.5 ?
C25 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C25 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C7 N1 C8 121.8(5) ?
C2 O1 H1 97.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C5 1.901(6) y
C1 C6 1.390(7) ?
C1 C2 1.391(7) ?
C1 C7 1.463(7) ?
C2 O1 1.357(6) y
C2 C3 1.368(7) ?
C3 C4 1.367(8) ?
C3 H3 0.9300 ?
C4 C5 1.359(8) ?
C4 H4 0.9300 ?
C5 C6 1.367(7) ?
C6 H6 0.9300 ?
C7 N1 1.262(6) y
C7 H7 0.9300 ?
C8 N1 1.459(6) y
C8 C9 1.550(7) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 C23 1.517(7) ?
C9 C10 1.537(7) ?
C9 C14 1.550(6) ?
C10 C11 1.513(6) ?
C10 H10A 0.9700 ?
C10 H10B 0.9700 ?
C11 C12 1.534(7) ?
C11 H11A 0.9700 ?
C11 H11B 0.9700 ?
C12 C13 1.540(7) ?
C12 H12A 0.9700 ?
C12 H12B 0.9700 ?
C13 C24 1.528(8) ?
C13 C18 1.548(7) ?
C13 C14 1.557(6) ?
C14 C15 1.517(6) ?
C14 H14 0.9800 ?
C15 C16 1.503(8) ?
C15 H15A 0.9700 ?
C15 H15B 0.9700 ?
C16 C17 1.509(7) ?
C16 H16A 0.9700 ?
C16 H16B 0.9700 ?
C17 C18 1.380(7) ?
C17 C22 1.403(7) ?
C18 C19 1.386(7) ?
C19 C20 1.363(7) ?
C19 H19 0.9300 ?
C20 C21 1.366(8) ?
C20 H20 0.9300 ?
C21 C22 1.371(7) ?
C21 C25 1.512(7) ?
C22 H22 0.9300 ?
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 C26 1.477(9) ?
C25 C27 1.501(9) ?
C25 H25 0.9800 ?
C26 H26A 0.9600 ?
C26 H26B 0.9600 ?
C26 H26C 0.9600 ?
C27 H27A 0.9600 ?
C27 H27B 0.9600 ?
C27 H27C 0.9600 ?
O1 H1 1.0549 ?
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_publ_flag
O1 H1 N1 1.05 1.54 2.570(6) 162.6 y
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_publ_flag
C6 C1 C2 O1 178.5(5) ?
C7 C1 C2 O1 -3.5(8) ?
C6 C1 C2 C3 -2.5(8) ?
C7 C1 C2 C3 175.5(5) ?
O1 C2 C3 C4 -178.4(5) ?
C1 C2 C3 C4 2.6(8) ?
C2 C3 C4 C5 -1.5(9) ?
C3 C4 C5 C6 0.6(9) ?
C3 C4 C5 Br1 -179.1(4) ?
C4 C5 C6 C1 -0.6(8) ?
Br1 C5 C6 C1 179.0(4) ?
C2 C1 C6 C5 1.6(7) ?
C7 C1 C6 C5 -176.5(5) ?
C6 C1 C7 N1 -177.4(5) y
C2 C1 C7 N1 4.5(8) ?
N1 C8 C9 C23 58.1(6) ?
N1 C8 C9 C10 -62.5(6) ?
N1 C8 C9 C14 -178.9(4) ?
C23 C9 C10 C11 73.5(8) ?
C14 C9 C10 C11 -51.8(8) ?
C8 C9 C10 C11 -167.9(6) ?
C9 C10 C11 C12 57.9(9) y
C10 C11 C12 C13 -58.9(8) ?
C11 C12 C13 C24 -70.8(6) ?
C11 C12 C13 C18 172.8(4) ?
C11 C12 C13 C14 55.1(6) ?
C23 C9 C14 C15 56.7(6) ?
C10 C9 C14 C15 -178.7(5) ?
C8 C9 C14 C15 -63.5(6) ?
C23 C9 C14 C13 -74.0(6) ?
C10 C9 C14 C13 50.6(6) ?
C8 C9 C14 C13 165.8(5) ?
C24 C13 C14 C15 -63.8(6) ?
C12 C13 C14 C15 173.2(5) ?
C18 C13 C14 C15 54.0(6) ?
C24 C13 C14 C9 69.7(6) ?
C12 C13 C14 C9 -53.2(6) ?
C18 C13 C14 C9 -172.5(4) ?
C9 C14 C15 C16 159.4(5) y
C13 C14 C15 C16 -66.9(6) ?
C14 C15 C16 C17 44.2(7) ?
C15 C16 C17 C18 -12.7(8) ?
C15 C16 C17 C22 166.0(5) ?
C22 C17 C18 C19 -0.8(8) ?
C16 C17 C18 C19 177.9(5) y
C22 C17 C18 C13 -175.9(5) ?
C16 C17 C18 C13 2.8(8) ?
C24 C13 C18 C17 99.8(6) ?
C12 C13 C18 C17 -141.7(5) ?
C14 C13 C18 C17 -23.3(7) ?
C24 C13 C18 C19 -75.2(6) ?
C12 C13 C18 C19 43.3(6) ?
C14 C13 C18 C19 161.7(5) ?
C17 C18 C19 C20 -0.1(8) ?
C13 C18 C19 C20 175.2(5) ?
C18 C19 C20 C21 1.6(9) ?
C19 C20 C21 C22 -2.0(8) ?
C19 C20 C21 C25 179.3(5) ?
C20 C21 C22 C17 1.1(9) ?
C25 C21 C22 C17 179.8(5) ?
C18 C17 C22 C21 0.3(9) ?
C16 C17 C22 C21 -178.5(5) ?
C20 C21 C25 C26 -115.2(7) ?
C22 C21 C25 C26 66.2(8) ?
C20 C21 C25 C27 114.4(7) ?
C22 C21 C25 C27 -64.2(8) ?
C1 C7 N1 C8 -178.0(4) ?
C9 C8 N1 C7 131.4(5) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139196011
