#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052582.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_7052582
loop_
_publ_author_name
'Collas, Alain'
'Borger, Roeland De'
'Amanova, Tatyana'
'Vande Velde, Christophe M. L.'
'Baeke, Jan K.'
'Dommisse, Roger'
'Alsenoy, Christian Van'
'Blockhuys, Frank'
_publ_section_title
;
 Asymmetrically substituted distyrylbenzenes and their polar crystal
 structures
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              649
_journal_paper_doi               10.1039/c0nj00732c
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C25 H23 N O5'
_chemical_formula_sum            'C25 H23 N O5'
_chemical_formula_weight         417.44
_chemical_melting_point          453
_chemical_name_common
;E,E-1-(2-(4-nitrophenyl)ethenyl)-4-(2-(3,4,5-
trimethoxyphenyl)ethenyl)benzene
;
_chemical_name_systematic
;
E,E-1-[2-(4-nitrophenyl)ethenyl]-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
;
_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                 95.93(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.856(2)
_cell_length_b                   7.767(2)
_cell_length_c                   17.596(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      17.49
_cell_measurement_theta_min      7.48
_cell_volume                     1067.9(5)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'ω/2τ 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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4025
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.115
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0449
_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)+(0.0621P)²+0.0771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                1178
_reflns_number_total             2105
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0NJ00732C.TXT
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7052582
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7650(6) 0.8044(6) -0.0187(2) 0.0765(12) Uani 1 1 d . . .
C2 C 0.9211(7) 0.8812(7) 0.0054(3) 0.0912(14) Uani 1 1 d . . .
H2 H 0.9351 0.9347 0.0530 0.109 Uiso 1 1 calc R . .
C3 C 1.0544(6) 0.8803(7) -0.0386(3) 0.0904(14) Uani 1 1 d . . .
H3 H 1.1572 0.9340 -0.0216 0.109 Uiso 1 1 calc R . .
C4 C 1.0346(6) 0.7987(6) -0.1084(2) 0.0771(12) Uani 1 1 d . . .
C5 C 0.8840(6) 0.7237(7) -0.1348(2) 0.0840(13) Uani 1 1 d . . .
H5 H 0.8722 0.6704 -0.1823 0.101 Uiso 1 1 calc R . .
C6 C 0.7499(6) 0.7268(6) -0.0912(2) 0.0829(13) Uani 1 1 d . . .
H6 H 0.6465 0.6765 -0.1099 0.099 Uiso 1 1 calc R . .
C7 C 0.6229(6) 0.7939(7) 0.0285(3) 0.0837(13) Uani 1 1 d . . .
H7 H 0.5212 0.7490 0.0048 0.100 Uiso 1 1 calc R . .
C8 C 0.6204(6) 0.8401(6) 0.1006(3) 0.0821(13) Uani 1 1 d . . .
H8 H 0.7198 0.8910 0.1236 0.099 Uiso 1 1 calc R . .
C11 C 0.4820(6) 0.8213(6) 0.1480(2) 0.0818(12) Uani 1 1 d . A .
C12 C 0.3316(7) 0.7371(8) 0.1237(4) 0.1069(12) Uani 1 1 d . . .
H12 H 0.3149 0.6936 0.0742 0.128 Uiso 1 1 calc R . .
C13 C 0.2029(7) 0.7167(8) 0.1732(4) 0.1069(12) Uani 1 1 d . A .
H13 H 0.1014 0.6611 0.1559 0.128 Uiso 1 1 calc R . .
C14 C 0.2266(8) 0.7797(7) 0.2483(3) 0.1081(18) Uani 1 1 d D . .
C15 C 0.3732(8) 0.8660(7) 0.2700(3) 0.1005(11) Uani 1 1 d . A .
H15 H 0.3897 0.9136 0.3187 0.121 Uiso 1 1 calc R . .
C16 C 0.4970(7) 0.8844(7) 0.2218(3) 0.1005(11) Uani 1 1 d . . .
H16 H 0.5968 0.9426 0.2395 0.121 Uiso 1 1 calc R A .
C17 C 0.1194(9) 0.7558(9) 0.3126(4) 0.0759(19) Uani 0.639(6) 1 d PD A 1
H17 H 0.1605 0.7967 0.3607 0.091 Uiso 0.639(6) 1 calc PR A 1
C18 C -0.0287(8) 0.6804(9) 0.3043(4) 0.0721(18) Uani 0.639(6) 1 d PD A 1
H18 H -0.0748 0.6500 0.2554 0.087 Uiso 0.639(6) 1 calc PR A 1
C18B C 0.0435(19) 0.7249(19) 0.3442(7) 0.0721(18) Uani 0.361(6) 1 d PD A 2
H18B H 0.1292 0.7750 0.3774 0.087 Uiso 0.361(6) 1 calc PR A 2
C17B C 0.045(2) 0.7132(19) 0.2697(7) 0.0759(19) Uani 0.361(6) 1 d PD A 2
H17B H -0.0436 0.6731 0.2354 0.091 Uiso 0.361(6) 1 calc PR A 2
C21 C -0.1274(8) 0.6406(7) 0.3691(4) 0.1028(18) Uani 1 1 d D . .
C26 C -0.2768(7) 0.5567(7) 0.3452(3) 0.0978(16) Uani 1 1 d . A .
H26 H -0.3070 0.5403 0.2932 0.117 Uiso 1 1 calc R . .
C25 C -0.3830(6) 0.4964(6) 0.3966(3) 0.0826(13) Uani 1 1 d . . .
C24 C -0.3396(5) 0.5168(5) 0.4746(3) 0.0730(11) Uani 1 1 d . A .
C23 C -0.1926(5) 0.6020(6) 0.5000(3) 0.0761(11) Uani 1 1 d . . .
C22 C -0.0849(6) 0.6636(6) 0.4474(4) 0.0937(15) Uani 1 1 d . A .
H22 H 0.0158 0.7204 0.4648 0.112 Uiso 1 1 calc R . .
C50 C -0.5704(9) 0.3581(9) 0.2994(3) 0.130(2) Uani 1 1 d . . .
H50A H -0.5661 0.4564 0.2666 0.196 Uiso 1 1 calc R A .
H50B H -0.6830 0.3088 0.2928 0.196 Uiso 1 1 calc R . .
H50C H -0.4883 0.2741 0.2867 0.196 Uiso 1 1 calc R . .
C40 C -0.6017(6) 0.5189(7) 0.5320(3) 0.0962(15) Uani 1 1 d . A .
H40A H -0.5878 0.6388 0.5444 0.144 Uiso 1 1 calc R . .
H40B H -0.6569 0.4619 0.5712 0.144 Uiso 1 1 calc R . .
H40C H -0.6707 0.5072 0.4839 0.144 Uiso 1 1 calc R . .
C30 C -0.0110(7) 0.6948(11) 0.6091(4) 0.138(2) Uani 1 1 d . . .
H30A H 0.0860 0.6359 0.5926 0.207 Uiso 1 1 calc R A .
H30B H -0.0048 0.6919 0.6639 0.207 Uiso 1 1 calc R . .
H30C H -0.0111 0.8123 0.5921 0.207 Uiso 1 1 calc R . .
N1 N 1.1801(6) 0.7896(7) -0.1535(3) 0.0997(13) Uani 1 1 d . . .
O2 O 1.3082(6) 0.8663(9) -0.1322(3) 0.164(2) Uani 1 1 d . . .
O1 O 1.1677(5) 0.7023(7) -0.2102(2) 0.1399(16) Uani 1 1 d . . .
O25 O -0.5316(4) 0.4099(5) 0.37669(18) 0.1034(11) Uani 1 1 d . A .
O24 O -0.4370(4) 0.4425(4) 0.52663(16) 0.0820(8) Uani 1 1 d . . .
O23 O -0.1617(4) 0.6137(4) 0.5781(2) 0.0923(9) Uani 1 1 d . A .
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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 C1 C6 116.8(4) . . ?
C2 C1 C7 123.5(4) . . ?
C6 C1 C7 119.6(4) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 N1 119.8(4) . . ?
C3 C4 N1 119.1(5) . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.3(5) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C1 128.3(4) . . ?
C8 C7 H7 115.9 . . ?
C1 C7 H7 115.9 . . ?
C7 C8 C11 127.9(4) . . ?
C7 C8 H8 116.0 . . ?
C11 C8 H8 116.0 . . ?
C12 C11 C16 116.6(5) . . ?
C12 C11 C8 122.7(4) . . ?
C16 C11 C8 120.7(5) . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 117.6(5) . . ?
C15 C14 C17 112.3(6) . . ?
C13 C14 C17 129.9(6) . . ?
C15 C14 C17B 148.0(7) . . ?
C13 C14 C17B 94.3(7) . . ?
C14 C15 C16 121.3(5) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 123.4(6) . . ?
C15 C16 H16 118.3 . . ?
C11 C16 H16 118.3 . . ?
C18 C17 C14 122.9(7) . . ?
C18 C17 H17 118.6 . . ?
C14 C17 H17 118.6 . . ?
C17 C18 C21 123.0(8) . . ?
C17 C18 H18 118.5 . . ?
C21 C18 H18 118.5 . . ?
C17B C18B C21 110.0(13) . . ?
C17B C18B H18B 125.0 . . ?
C21 C18B H18B 125.0 . . ?
C18B C17B C14 108.4(12) . . ?
C18B C17B H17B 125.8 . . ?
C14 C17B H17B 125.8 . . ?
C26 C21 C22 118.4(5) . . ?
C26 C21 C18 111.3(6) . . ?
C22 C21 C18 130.1(6) . . ?
C26 C21 C18B 146.0(7) . . ?
C22 C21 C18B 95.6(7) . . ?
C21 C26 C25 121.2(5) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
O25 C25 C26 124.1(5) . . ?
O25 C25 C24 115.4(4) . . ?
C26 C25 C24 120.5(5) . . ?
C23 C24 O24 119.6(4) . . ?
C23 C24 C25 119.5(4) . . ?
O24 C24 C25 120.8(4) . . ?
C24 C23 O23 114.6(4) . . ?
C24 C23 C22 119.8(5) . . ?
O23 C23 C22 125.6(4) . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
O25 C50 H50A 109.5 . . ?
O25 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O25 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O24 C40 H40A 109.5 . . ?
O24 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O24 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O23 C30 H30A 109.5 . . ?
O23 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O23 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 N1 O1 122.3(5) . . ?
O2 N1 C4 119.0(5) . . ?
O1 N1 C4 118.6(5) . . ?
C25 O25 C50 118.7(4) . . ?
C24 O24 C40 115.9(3) . . ?
C23 O23 C30 118.3(4) . . ?
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
C1 C2 1.390(6) . ?
C1 C6 1.405(6) . ?
C1 C7 1.462(6) . ?
C2 C3 1.366(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(6) . ?
C4 N1 1.459(6) . ?
C5 C6 1.366(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.319(6) . ?
C7 H7 0.9300 . ?
C8 C11 1.445(6) . ?
C8 H8 0.9300 . ?
C11 C12 1.380(7) . ?
C11 C16 1.382(6) . ?
C12 C13 1.410(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(8) . ?
C14 C17 1.489(8) . ?
C14 C17B 1.595(16) . ?
C15 C16 1.362(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.297(8) . ?
C17 H17 0.9300 . ?
C18 C21 1.477(8) . ?
C18 H18 0.9300 . ?
C18B C17B 1.315(14) . ?
C18B C21 1.596(16) . ?
C18B H18B 0.9300 . ?
C17B H17B 0.9300 . ?
C21 C26 1.370(7) . ?
C21 C22 1.394(7) . ?
C26 C25 1.376(6) . ?
C26 H26 0.9300 . ?
C25 O25 1.361(5) . ?
C25 C24 1.388(6) . ?
C24 C23 1.365(6) . ?
C24 O24 1.379(5) . ?
C23 O23 1.373(5) . ?
C23 C22 1.402(6) . ?
C22 H22 0.9300 . ?
C50 O25 1.420(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C40 O24 1.436(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C30 O23 1.401(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N1 O2 1.196(6) . ?
N1 O1 1.201(6) . ?
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 -0.6(7) . . . . ?
C7 C1 C2 C3 176.3(5) . . . . ?
C1 C2 C3 C4 -1.0(8) . . . . ?
C2 C3 C4 C5 1.7(7) . . . . ?
C2 C3 C4 N1 -176.6(5) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
N1 C4 C5 C6 177.6(4) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C2 C1 C6 C5 1.6(7) . . . . ?
C7 C1 C6 C5 -175.5(5) . . . . ?
C2 C1 C7 C8 -5.6(8) . . . . ?
C6 C1 C7 C8 171.3(5) . . . . ?
C1 C7 C8 C11 -176.5(5) . . . . ?
C7 C8 C11 C12 4.8(8) . . . . ?
C7 C8 C11 C16 -176.8(5) . . . . ?
C16 C11 C12 C13 -0.8(8) . . . . ?
C8 C11 C12 C13 177.7(5) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
C12 C13 C14 C15 2.7(8) . . . . ?
C12 C13 C14 C17 -172.1(6) . . . . ?
C12 C13 C14 C17B -179.1(7) . . . . ?
C13 C14 C15 C16 -2.9(8) . . . . ?
C17 C14 C15 C16 172.7(5) . . . . ?
C17B C14 C15 C16 -179.7(11) . . . . ?
C14 C15 C16 C11 1.4(8) . . . . ?
C12 C11 C16 C15 0.6(8) . . . . ?
C8 C11 C16 C15 -177.9(5) . . . . ?
C15 C14 C17 C18 178.2(6) . . . . ?
C13 C14 C17 C18 -6.8(11) . . . . ?
C17B C14 C17 C18 5.0(10) . . . . ?
C14 C17 C18 C21 173.6(6) . . . . ?
C21 C18B C17B C14 -173.8(8) . . . . ?
C15 C14 C17B C18B -15(2) . . . . ?
C13 C14 C17B C18B 167.7(11) . . . . ?
C17 C14 C17B C18B -3.2(9) . . . . ?
C17 C18 C21 C26 -178.3(7) . . . . ?
C17 C18 C21 C22 -3.7(11) . . . . ?
C17 C18 C21 C18B 1.1(10) . . . . ?
C17B C18B C21 C26 1.2(19) . . . . ?
C17B C18B C21 C22 176.5(11) . . . . ?
C17B C18B C21 C18 0.1(9) . . . . ?
C22 C21 C26 C25 0.0(7) . . . . ?
C18 C21 C26 C25 175.4(5) . . . . ?
C18B C21 C26 C25 174.7(10) . . . . ?
C21 C26 C25 O25 -179.0(5) . . . . ?
C21 C26 C25 C24 -1.1(7) . . . . ?
O25 C25 C24 C23 -180.0(4) . . . . ?
C26 C25 C24 C23 2.0(7) . . . . ?
O25 C25 C24 O24 4.3(6) . . . . ?
C26 C25 C24 O24 -173.8(4) . . . . ?
O24 C24 C23 O23 -3.8(6) . . . . ?
C25 C24 C23 O23 -179.6(4) . . . . ?
O24 C24 C23 C22 174.0(4) . . . . ?
C25 C24 C23 C22 -1.8(6) . . . . ?
C26 C21 C22 C23 0.1(7) . . . . ?
C18 C21 C22 C23 -174.2(5) . . . . ?
C18B C21 C22 C23 -176.9(6) . . . . ?
C24 C23 C22 C21 0.8(6) . . . . ?
O23 C23 C22 C21 178.3(5) . . . . ?
C5 C4 N1 O2 174.9(5) . . . . ?
C3 C4 N1 O2 -6.7(7) . . . . ?
C5 C4 N1 O1 -6.5(7) . . . . ?
C3 C4 N1 O1 171.9(5) . . . . ?
C26 C25 O25 C50 8.6(7) . . . . ?
C24 C25 O25 C50 -169.4(5) . . . . ?
C23 C24 O24 C40 112.6(4) . . . . ?
C25 C24 O24 C40 -71.7(5) . . . . ?
C24 C23 O23 C30 178.2(5) . . . . ?
C22 C23 O23 C30 0.5(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101789248
