#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:30:04 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301811 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/09/4000919.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_4000919
loop_
_publ_author_name
'Ahmed, Eilaf'
'Earmme, Taeshik'
'Ren, Guoqiang'
'Jenekhe, Samson A.'
_publ_section_title
;
 Novel n-Type Conjugated Ladder Heteroarenes: Synthesis, Self-Assembly of
 Nanowires, Electron Transport, and Electroluminescence of
 Bisindenoanthrazolines
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5786
_journal_paper_doi               10.1021/cm102147n
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'C38 H20 N2 O2'
_chemical_formula_sum            'C38 H20 N2 O2'
_chemical_formula_weight         536.56
_chemical_name_common            DADK
_chemical_name_systematic        DADK
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                90.0000
_cell_angle_beta                 108.4290(14)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.1904(3)
_cell_length_b                   27.9435(5)
_cell_length_c                   13.7000(15)
_cell_measurement_reflns_used    618
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      1
_cell_measurement_theta_min      10
_cell_volume                     2611.5(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω 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  0.0996
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16246
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.9558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0618
_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)+(0.0825P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                2587
_reflns_number_total             4754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm102147n_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2611.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000919
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
O1 O 0.7658(4) 0.20493(7) -0.01211(18) 0.0891(7) Uani 1 1 d .
O2 O 0.5093(3) 0.10570(8) 0.37837(17) 0.0867(7) Uani 1 1 d .
N1 N 0.9849(3) 0.05768(8) 0.16362(16) 0.0558(6) Uani 1 1 d .
N2 N 0.4030(3) 0.09580(8) 0.01692(17) 0.0571(6) Uani 1 1 d .
C1 C 0.8228(4) 0.17473(10) 0.0544(2) 0.0655(8) Uani 1 1 d .
C2 C 0.8531(4) 0.18107(10) 0.1660(2) 0.0648(8) Uani 1 1 d .
C3 C 0.8296(5) 0.22155(11) 0.2187(3) 0.0795(9) Uani 1 1 d .
H3 H 0.7895 0.2503 0.1844 0.095 Uiso 1 1 calc R
C4 C 0.8672(5) 0.21819(13) 0.3234(3) 0.0873(10) Uani 1 1 d .
H4 H 0.8548 0.2452 0.3605 0.105 Uiso 1 1 calc R
C5 C 0.9231(5) 0.17522(13) 0.3739(3) 0.0841(10) Uani 1 1 d .
H5 H 0.9454 0.1737 0.4445 0.101 Uiso 1 1 calc R
C6 C 0.9470(4) 0.13416(11) 0.3217(2) 0.0723(8) Uani 1 1 d .
H6 H 0.9847 0.1053 0.3560 0.087 Uiso 1 1 calc R
C7 C 0.9124(4) 0.13795(10) 0.2169(2) 0.0587(7) Uani 1 1 d .
C8 C 0.9281(4) 0.10188(9) 0.1415(2) 0.0550(7) Uani 1 1 d .
C9 C 0.8752(4) 0.12362(9) 0.0422(2) 0.0545(7) Uani 1 1 d .
C10 C 0.8863(4) 0.09822(9) -0.0408(2) 0.0539(7) Uani 1 1 d .
C11 C 0.9455(3) 0.04859(8) -0.02162(19) 0.0489(6) Uani 1 1 d .
C12 C 0.9907(4) 0.03018(9) 0.08024(19) 0.0508(6) Uani 1 1 d .
C13 C 1.0444(4) -0.01769(9) 0.0991(2) 0.0543(7) Uani 1 1 d .
H13 H 1.0746 -0.0293 0.1659 0.065 Uiso 1 1 calc R
C14 C 0.8389(4) 0.11850(9) -0.1462(2) 0.0585(7) Uani 1 1 d .
C15 C 0.6479(5) 0.13315(10) -0.1990(2) 0.0736(9) Uani 1 1 d .
H15 H 0.5525 0.1324 -0.1663 0.088 Uiso 1 1 calc R
C16 C 0.6002(6) 0.14877(12) -0.2994(3) 0.0899(11) Uani 1 1 d .
H16 H 0.4722 0.1578 -0.3349 0.108 Uiso 1 1 calc R
C17 C 0.7427(7) 0.15099(12) -0.3472(3) 0.0968(12) Uani 1 1 d .
H17 H 0.7104 0.1611 -0.4152 0.116 Uiso 1 1 calc R
C18 C 0.9307(6) 0.13835(12) -0.2947(3) 0.0892(10) Uani 1 1 d .
H18 H 1.0271 0.1409 -0.3264 0.107 Uiso 1 1 calc R
C19 C 0.9796(5) 0.12175(10) -0.1949(2) 0.0718(8) Uani 1 1 d .
H19 H 1.1081 0.1127 -0.1603 0.086 Uiso 1 1 calc R
C20 C 0.4649(4) 0.11541(11) 0.2873(2) 0.0674(8) Uani 1 1 d .
C21 C 0.3987(4) 0.16267(10) 0.2392(2) 0.0642(8) Uani 1 1 d .
C22 C 0.3713(5) 0.20470(11) 0.2855(3) 0.0782(9) Uani 1 1 d .
H22 H 0.3935 0.2064 0.3560 0.094 Uiso 1 1 calc R
C23 C 0.3101(5) 0.24398(12) 0.2235(3) 0.0893(10) Uani 1 1 d .
H23 H 0.2916 0.2729 0.2529 0.107 Uiso 1 1 calc R
C24 C 0.2752(5) 0.24156(12) 0.1184(3) 0.0878(10) Uani 1 1 d .
H24 H 0.2318 0.2687 0.0782 0.105 Uiso 1 1 calc R
C25 C 0.3041(4) 0.19914(10) 0.0718(3) 0.0735(8) Uani 1 1 d .
H25 H 0.2818 0.1975 0.0012 0.088 Uiso 1 1 calc R
C26 C 0.3670(4) 0.15973(10) 0.1339(2) 0.0608(7) Uani 1 1 d .
C27 C 0.4123(4) 0.11065(9) 0.1086(2) 0.0551(7) Uani 1 1 d .
C28 C 0.4708(4) 0.08312(10) 0.2009(2) 0.0565(7) Uani 1 1 d .
C29 C 0.5251(4) 0.03663(10) 0.19909(19) 0.0561(7) Uani 1 1 d .
C30 C 0.5144(3) 0.01746(9) 0.09927(18) 0.0514(6) Uani 1 1 d .
C31 C 0.4534(4) 0.04808(9) 0.01097(19) 0.0532(7) Uani 1 1 d .
C32 C 0.4414(4) 0.02983(9) -0.0849(2) 0.0558(7) Uani 1 1 d .
H32 H 0.4022 0.0500 -0.1417 0.067 Uiso 1 1 calc R
C33 C 0.5882(4) 0.00525(10) 0.2916(2) 0.0598(7) Uani 1 1 d .
C34 C 0.7809(5) -0.01139(11) 0.3282(2) 0.0751(9) Uani 1 1 d .
H34 H 0.8724 -0.0020 0.2968 0.090 Uiso 1 1 calc R
C35 C 0.8343(6) -0.04234(13) 0.4123(3) 0.0903(10) Uani 1 1 d .
H35 H 0.9628 -0.0533 0.4383 0.108 Uiso 1 1 calc R
C36 C 0.6959(7) -0.05674(13) 0.4567(3) 0.0902(10) Uani 1 1 d .
H36 H 0.7312 -0.0780 0.5118 0.108 Uiso 1 1 calc R
C37 C 0.5084(6) -0.04021(12) 0.4210(2) 0.0816(10) Uani 1 1 d .
H37 H 0.4169 -0.0501 0.4519 0.098 Uiso 1 1 calc R
C38 C 0.4541(5) -0.00898(11) 0.3394(2) 0.0681(8) Uani 1 1 d .
H38 H 0.3264 0.0026 0.3161 0.082 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'
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'
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
C8 N1 C12 114.9(2) . .
C27 N2 C31 115.3(2) . .
O1 C1 C2 126.5(3) . .
O1 C1 C9 127.9(3) . .
C2 C1 C9 105.6(2) . .
C3 C2 C7 121.1(3) . .
C3 C2 C1 129.3(3) . .
C7 C2 C1 109.6(2) . .
C4 C3 C2 118.2(3) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C3 C4 C5 120.8(3) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 121.5(3) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C7 C6 C5 117.4(3) . .
C7 C6 H6 121.3 . .
C5 C6 H6 121.3 . .
C6 C7 C2 120.9(3) . .
C6 C7 C8 130.4(3) . .
C2 C7 C8 108.7(2) . .
N1 C8 C9 126.3(2) . .
N1 C8 C7 124.9(2) . .
C9 C8 C7 108.7(2) . .
C10 C9 C8 120.3(2) . .
C10 C9 C1 132.2(3) . .
C8 C9 C1 107.4(2) . .
C9 C10 C11 116.0(2) . .
C9 C10 C14 123.8(2) . .
C11 C10 C14 120.3(2) . .
C13 C11 C12 118.3(2) 3_755 .
C13 C11 C10 122.7(2) 3_755 .
C12 C11 C10 119.1(2) . .
N1 C12 C13 117.2(2) . .
N1 C12 C11 123.3(2) . .
C13 C12 C11 119.5(2) . .
C11 C13 C12 122.2(2) 3_755 .
C11 C13 H13 118.9 3_755 .
C12 C13 H13 118.9 . .
C19 C14 C15 118.8(3) . .
C19 C14 C10 121.1(3) . .
C15 C14 C10 120.0(3) . .
C16 C15 C14 120.2(3) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 120.0(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 119.9(3) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.7(3) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C14 C19 C18 120.3(3) . .
C14 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
O2 C20 C21 126.6(3) . .
O2 C20 C28 127.7(3) . .
C21 C20 C28 105.7(2) . .
C22 C21 C26 121.8(3) . .
C22 C21 C20 128.8(3) . .
C26 C21 C20 109.4(2) . .
C23 C22 C21 117.5(3) . .
C23 C22 H22 121.2 . .
C21 C22 H22 121.2 . .
C22 C23 C24 121.5(3) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C23 C24 C25 121.0(3) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C26 C25 C24 117.7(3) . .
C26 C25 H25 121.2 . .
C24 C25 H25 121.2 . .
C25 C26 C21 120.5(3) . .
C25 C26 C27 130.6(3) . .
C21 C26 C27 108.9(2) . .
N2 C27 C28 126.4(2) . .
N2 C27 C26 125.1(2) . .
C28 C27 C26 108.5(2) . .
C29 C28 C27 120.3(2) . .
C29 C28 C20 132.1(3) . .
C27 C28 C20 107.5(2) . .
C28 C29 C30 116.2(2) . .
C28 C29 C33 124.0(2) . .
C30 C29 C33 119.8(2) . .
C32 C30 C31 118.1(2) 3_655 .
C32 C30 C29 122.7(2) 3_655 .
C31 C30 C29 119.2(2) . .
C32 C31 N2 118.0(2) . .
C32 C31 C30 119.4(2) . .
N2 C31 C30 122.6(2) . .
C31 C32 C30 122.4(2) . 3_655
C31 C32 H32 118.8 . .
C30 C32 H32 118.8 3_655 .
C38 C33 C34 119.7(3) . .
C38 C33 C29 120.1(3) . .
C34 C33 C29 120.1(3) . .
C35 C34 C33 119.1(3) . .
C35 C34 H34 120.5 . .
C33 C34 H34 120.5 . .
C36 C35 C34 119.8(3) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C37 C36 C35 120.8(3) . .
C37 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
C36 C37 C38 120.2(3) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C37 C38 C33 120.4(3) . .
C37 C38 H38 119.8 . .
C33 C38 H38 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.214(3) .
O2 C20 1.217(3) .
N1 C8 1.306(3) .
N1 C12 1.388(3) .
N2 C27 1.304(3) .
N2 C31 1.391(3) .
C1 C2 1.485(4) .
C1 C9 1.500(4) .
C2 C3 1.381(4) .
C2 C7 1.390(4) .
C3 C4 1.376(5) .
C3 H3 0.9300 .
C4 C5 1.381(5) .
C4 H4 0.9300 .
C5 C6 1.391(4) .
C5 H5 0.9300 .
C6 C7 1.381(4) .
C6 H6 0.9300 .
C7 C8 1.473(4) .
C8 C9 1.428(4) .
C9 C10 1.364(3) .
C10 C11 1.450(3) .
C10 C14 1.488(4) .
C11 C13 1.388(3) 3_755
C11 C12 1.425(3) .
C12 C13 1.394(3) .
C13 C11 1.388(3) 3_755
C13 H13 0.9300 .
C14 C19 1.379(4) .
C14 C15 1.396(4) .
C15 C16 1.379(4) .
C15 H15 0.9300 .
C16 C17 1.381(5) .
C16 H16 0.9300 .
C17 C18 1.362(5) .
C17 H17 0.9300 .
C18 C19 1.380(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.485(4) .
C20 C28 1.499(4) .
C21 C22 1.378(4) .
C21 C26 1.390(4) .
C22 C23 1.372(5) .
C22 H22 0.9300 .
C23 C24 1.383(4) .
C23 H23 0.9300 .
C24 C25 1.393(4) .
C24 H24 0.9300 .
C25 C26 1.378(4) .
C25 H25 0.9300 .
C26 C27 1.476(4) .
C27 C28 1.426(4) .
C28 C29 1.359(4) .
C29 C30 1.448(3) .
C29 C33 1.489(4) .
C30 C32 1.388(3) 3_655
C30 C31 1.433(3) .
C31 C32 1.386(3) .
C32 C30 1.388(3) 3_655
C32 H32 0.9300 .
C33 C38 1.384(4) .
C33 C34 1.396(4) .
C34 C35 1.394(4) .
C34 H34 0.9300 .
C35 C36 1.381(5) .
C35 H35 0.9300 .
C36 C37 1.361(5) .
C36 H36 0.9300 .
C37 C38 1.375(4) .
C37 H37 0.9300 .
C38 H38 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_4
O1 C1 C2 C3 -1.9(5) . .
C9 C1 C2 C3 178.7(3) . .
O1 C1 C2 C7 177.8(3) . .
C9 C1 C2 C7 -1.6(3) . .
C7 C2 C3 C4 0.3(5) . .
C1 C2 C3 C4 179.9(3) . .
C2 C3 C4 C5 -1.3(5) . .
C3 C4 C5 C6 1.2(5) . .
C4 C5 C6 C7 -0.1(5) . .
C5 C6 C7 C2 -1.0(4) . .
C5 C6 C7 C8 178.8(3) . .
C3 C2 C7 C6 0.9(4) . .
C1 C2 C7 C6 -178.8(2) . .
C3 C2 C7 C8 -178.9(3) . .
C1 C2 C7 C8 1.4(3) . .
C12 N1 C8 C9 -0.7(4) . .
C12 N1 C8 C7 -179.3(2) . .
C6 C7 C8 N1 -1.5(5) . .
C2 C7 C8 N1 178.3(2) . .
C6 C7 C8 C9 179.7(3) . .
C2 C7 C8 C9 -0.5(3) . .
N1 C8 C9 C10 -1.8(4) . .
C7 C8 C9 C10 177.0(2) . .
N1 C8 C9 C1 -179.3(2) . .
C7 C8 C9 C1 -0.5(3) . .
O1 C1 C9 C10 4.7(5) . .
C2 C1 C9 C10 -175.8(3) . .
O1 C1 C9 C8 -178.2(3) . .
C2 C1 C9 C8 1.3(3) . .
C8 C9 C10 C11 2.5(4) . .
C1 C9 C10 C11 179.3(3) . .
C8 C9 C10 C14 -178.4(2) . .
C1 C9 C10 C14 -1.6(5) . .
C9 C10 C11 C13 177.2(2) . 3_755
C14 C10 C11 C13 -1.9(4) . 3_755
C9 C10 C11 C12 -1.1(3) . .
C14 C10 C11 C12 179.8(2) . .
C8 N1 C12 C13 -178.0(2) . .
C8 N1 C12 C11 2.2(3) . .
C13 C11 C12 N1 -179.7(2) 3_755 .
C10 C11 C12 N1 -1.3(4) . .
C13 C11 C12 C13 0.5(4) 3_755 .
C10 C11 C12 C13 178.9(2) . .
N1 C12 C13 C11 179.7(2) . 3_755
C11 C12 C13 C11 -0.5(4) . 3_755
C9 C10 C14 C19 117.3(3) . .
C11 C10 C14 C19 -63.6(4) . .
C9 C10 C14 C15 -64.8(4) . .
C11 C10 C14 C15 114.2(3) . .
C19 C14 C15 C16 2.5(4) . .
C10 C14 C15 C16 -175.4(3) . .
C14 C15 C16 C17 -1.5(5) . .
C15 C16 C17 C18 -0.9(5) . .
C16 C17 C18 C19 2.2(5) . .
C15 C14 C19 C18 -1.3(4) . .
C10 C14 C19 C18 176.6(3) . .
C17 C18 C19 C14 -1.1(5) . .
O2 C20 C21 C22 -0.8(5) . .
C28 C20 C21 C22 -179.2(3) . .
O2 C20 C21 C26 178.5(3) . .
C28 C20 C21 C26 0.0(3) . .
C26 C21 C22 C23 0.3(5) . .
C20 C21 C22 C23 179.5(3) . .
C21 C22 C23 C24 0.6(5) . .
C22 C23 C24 C25 -1.0(5) . .
C23 C24 C25 C26 0.5(5) . .
C24 C25 C26 C21 0.4(4) . .
C24 C25 C26 C27 -179.3(3) . .
C22 C21 C26 C25 -0.8(4) . .
C20 C21 C26 C25 179.9(3) . .
C22 C21 C26 C27 178.9(3) . .
C20 C21 C26 C27 -0.4(3) . .
C31 N2 C27 C28 1.0(4) . .
C31 N2 C27 C26 179.6(2) . .
C25 C26 C27 N2 1.5(5) . .
C21 C26 C27 N2 -178.2(3) . .
C25 C26 C27 C28 -179.7(3) . .
C21 C26 C27 C28 0.6(3) . .
N2 C27 C28 C29 0.3(4) . .
C26 C27 C28 C29 -178.5(2) . .
N2 C27 C28 C20 178.2(2) . .
C26 C27 C28 C20 -0.6(3) . .
O2 C20 C28 C29 -0.5(5) . .
C21 C20 C28 C29 177.9(3) . .
O2 C20 C28 C27 -178.0(3) . .
C21 C20 C28 C27 0.4(3) . .
C27 C28 C29 C30 -1.5(4) . .
C20 C28 C29 C30 -178.8(3) . .
C27 C28 C29 C33 -180.0(2) . .
C20 C28 C29 C33 2.8(5) . .
C28 C29 C30 C32 -177.7(2) . 3_655
C33 C29 C30 C32 0.8(4) . 3_655
C28 C29 C30 C31 1.5(3) . .
C33 C29 C30 C31 180.0(2) . .
C27 N2 C31 C32 178.3(2) . .
C27 N2 C31 C30 -0.9(3) . .
C32 C30 C31 C32 -0.2(4) 3_655 .
C29 C30 C31 C32 -179.5(2) . .
C32 C30 C31 N2 179.0(2) 3_655 .
C29 C30 C31 N2 -0.3(4) . .
N2 C31 C32 C30 -179.0(2) . 3_655
C30 C31 C32 C30 0.3(4) . 3_655
C28 C29 C33 C38 68.6(4) . .
C30 C29 C33 C38 -109.7(3) . .
C28 C29 C33 C34 -113.8(3) . .
C30 C29 C33 C34 67.8(3) . .
C38 C33 C34 C35 0.3(4) . .
C29 C33 C34 C35 -177.3(3) . .
C33 C34 C35 C36 1.2(5) . .
C34 C35 C36 C37 -1.5(5) . .
C35 C36 C37 C38 0.3(5) . .
C36 C37 C38 C33 1.2(5) . .
C34 C33 C38 C37 -1.4(4) . .
C29 C33 C38 C37 176.1(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139089144
