#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/75/2227506.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_2227506
loop_
_publ_author_name
'Tahir, M. Nawaz'
'Tariq, Muhammad Ilyas'
'Sarfraz, Muhammad'
'Ahmad, Shahbaz'
'Tariq, Riaz H.'
_publ_section_title
;
 4-Chloro-N-[(E)-(3,4-dimethoxyphenyl)methylidene]aniline
;
_journal_coeditor_code           HB5610
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2355
_journal_paper_doi               10.1107/S1600536810032782
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H14 Cl N O2'
_chemical_formula_moiety         'C15 H14 Cl N O2'
_chemical_formula_sum            'C15 H14 Cl N O2'
_chemical_formula_weight         275.72
_chemical_name_systematic
;
4-Chloro-N-[(E)-(3,4-dimethoxyphenyl)methylidene]aniline
;
_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
_cell_angle_beta                 96.080(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4227(4)
_cell_length_b                   7.3638(2)
_cell_length_c                   30.4583(13)
_cell_measurement_reflns_used    3456
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      1.65
_cell_volume                     2770.60(17)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            20975
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.301
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0399
_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)+(0.0465P)²+1.0036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                3456
_reflns_number_total             5007
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5610.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227506
_cod_database_fobs_code          2227506
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cl Cl1 -0.47381(6) 0.59742(12) 0.19551(3) 0.1029(3) Uani . . 1.000
O O1 0.34541(11) 0.7300(2) 0.00839(5) 0.0666(6) Uani . . 1.000
O O2 0.15540(11) 0.7756(2) -0.03006(4) 0.0622(5) Uani . . 1.000
N N1 -0.10335(14) 0.6680(2) 0.09001(5) 0.0531(6) Uani . . 1.000
C C1 -0.18906(15) 0.6522(3) 0.11683(6) 0.0480(6) Uani . . 1.000
C C2 -0.27949(16) 0.5526(3) 0.10049(7) 0.0534(7) Uani . . 1.000
C C3 -0.36655(17) 0.5352(3) 0.12478(7) 0.0582(8) Uani . . 1.000
C C4 -0.36430(18) 0.6199(3) 0.16498(8) 0.0597(8) Uani . . 1.000
C C5 -0.27691(19) 0.7213(3) 0.18141(7) 0.0641(8) Uani . . 1.000
C C6 -0.18948(17) 0.7378(3) 0.15726(7) 0.0572(8) Uani . . 1.000
C C7 -0.00599(17) 0.6629(3) 0.10774(7) 0.0547(7) Uani . . 1.000
C C8 0.08663(16) 0.6815(3) 0.08263(7) 0.0505(7) Uani . . 1.000
C C9 0.07247(15) 0.7174(3) 0.03730(6) 0.0481(7) Uani . . 1.000
C C10 0.15987(16) 0.7355(3) 0.01380(6) 0.0477(6) Uani . . 1.000
C C11 0.26563(16) 0.7137(3) 0.03515(7) 0.0505(7) Uani . . 1.000
C C12 0.27930(17) 0.6779(3) 0.07967(7) 0.0595(8) Uani . . 1.000
C C13 0.19067(17) 0.6630(3) 0.10334(7) 0.0606(8) Uani . . 1.000
C C14 0.45431(17) 0.7121(4) 0.02793(9) 0.0797(10) Uani . . 1.000
C C15 0.05181(18) 0.8106(4) -0.05280(7) 0.0704(9) Uani . . 1.000
Cl Cl2 -0.28854(6) 0.13333(12) 0.26687(2) 0.0916(3) Uani . . 1.000
O O3 0.34354(11) 0.2151(2) 0.04035(5) 0.0685(6) Uani . . 1.000
O O4 0.53216(11) 0.1383(2) 0.07674(5) 0.0614(5) Uani . . 1.000
N N2 0.08863(14) 0.1523(2) 0.16357(6) 0.0538(6) Uani . . 1.000
C C16 0.00252(16) 0.1438(3) 0.19048(6) 0.0474(7) Uani . . 1.000
C C17 -0.09141(16) 0.2363(3) 0.17535(7) 0.0526(7) Uani . . 1.000
C C18 -0.18002(17) 0.2347(3) 0.19879(7) 0.0575(7) Uani . . 1.000
C C19 -0.17623(17) 0.1391(3) 0.23760(7) 0.0535(7) Uani . . 1.000
C C20 -0.08492(18) 0.0463(3) 0.25324(7) 0.0614(8) Uani . . 1.000
C C21 0.00371(17) 0.0481(3) 0.22977(7) 0.0572(7) Uani . . 1.000
C C22 0.18473(17) 0.1189(3) 0.17922(7) 0.0597(8) Uani . . 1.000
C C23 0.27594(16) 0.1226(3) 0.15321(7) 0.0547(7) Uani . . 1.000
C C24 0.26207(16) 0.1687(3) 0.10854(7) 0.0511(7) Uani . . 1.000
C C25 0.34811(16) 0.1725(3) 0.08394(7) 0.0502(7) Uani . . 1.000
C C26 0.45269(15) 0.1286(3) 0.10403(7) 0.0515(7) Uani . . 1.000
C C27 0.46640(17) 0.0814(3) 0.14774(8) 0.0654(8) Uani . . 1.000
C C28 0.37878(18) 0.0795(4) 0.17212(8) 0.0700(9) Uani . . 1.000
C C29 0.23950(17) 0.2317(3) 0.01634(7) 0.0672(8) Uani . . 1.000
C C30 0.63635(16) 0.0663(3) 0.09192(8) 0.0675(9) Uani . . 1.000
H H2 -0.28136 0.49722 0.07297 0.0640 Uiso . . 1.000
H H3 -0.42638 0.46651 0.11397 0.0699 Uiso . . 1.000
H H5 -0.27641 0.77864 0.20863 0.0769 Uiso . . 1.000
H H6 -0.13016 0.80729 0.16828 0.0686 Uiso . . 1.000
H H7 0.00653 0.64637 0.13813 0.0656 Uiso . . 1.000
H H9 0.00291 0.72905 0.02296 0.0577 Uiso . . 1.000
H H12 0.34870 0.66362 0.09400 0.0714 Uiso . . 1.000
H H13 0.20112 0.64022 0.13353 0.0727 Uiso . . 1.000
H H14A 0.46754 0.79754 0.05169 0.1193 Uiso . . 1.000
H H14B 0.50294 0.73565 0.00611 0.1193 Uiso . . 1.000
H H14C 0.46581 0.59102 0.03914 0.1193 Uiso . . 1.000
H H15A 0.00931 0.70152 -0.05403 0.1056 Uiso . . 1.000
H H15B 0.05986 0.85091 -0.08225 0.1056 Uiso . . 1.000
H H15C 0.01616 0.90321 -0.03750 0.1056 Uiso . . 1.000
H H17 -0.09447 0.30033 0.14893 0.0631 Uiso . . 1.000
H H18 -0.24229 0.29817 0.18840 0.0690 Uiso . . 1.000
H H20 -0.08271 -0.01779 0.27963 0.0737 Uiso . . 1.000
H H21 0.06554 -0.01593 0.24041 0.0687 Uiso . . 1.000
H H22 0.19776 0.09042 0.20906 0.0716 Uiso . . 1.000
H H24 0.19328 0.19723 0.09526 0.0614 Uiso . . 1.000
H H27 0.53481 0.05060 0.16104 0.0785 Uiso . . 1.000
H H28 0.38922 0.04869 0.20187 0.0840 Uiso . . 1.000
H H29A 0.19869 0.12289 0.01982 0.1007 Uiso . . 1.000
H H29B 0.24729 0.24997 -0.01437 0.1007 Uiso . . 1.000
H H29C 0.20224 0.33350 0.02736 0.1007 Uiso . . 1.000
H H30A 0.66641 0.13300 0.11741 0.1012 Uiso . . 1.000
H H30B 0.68330 0.07689 0.06896 0.1012 Uiso . . 1.000
H H30C 0.62931 -0.05923 0.09960 0.1012 Uiso . . 1.000
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 O1 C14 . . . 117.62(17) no
C10 O2 C15 . . . 117.28(15) no
C25 O3 C29 . . . 117.64(16) no
C26 O4 C30 . . . 118.33(17) no
C1 N1 C7 . . . 119.52(17) no
C16 N2 C22 . . . 121.01(18) no
N1 C1 C6 . . . 123.42(18) no
N1 C1 C2 . . . 117.81(17) no
C2 C1 C6 . . . 118.70(18) no
C1 C2 C3 . . . 120.48(19) no
C2 C3 C4 . . . 119.6(2) no
C3 C4 C5 . . . 121.0(2) no
Cl1 C4 C3 . . . 119.47(17) no
Cl1 C4 C5 . . . 119.53(18) no
C4 C5 C6 . . . 119.5(2) no
C1 C6 C5 . . . 120.8(2) no
N1 C7 C8 . . . 122.94(19) no
C7 C8 C9 . . . 120.89(18) no
C7 C8 C13 . . . 120.26(19) no
C9 C8 C13 . . . 118.85(19) no
C8 C9 C10 . . . 120.72(18) no
O2 C10 C11 . . . 114.53(17) no
O2 C10 C9 . . . 125.53(18) no
C9 C10 C11 . . . 119.93(17) no
O1 C11 C10 . . . 114.68(18) no
O1 C11 C12 . . . 126.11(19) no
C10 C11 C12 . . . 119.21(19) no
C11 C12 C13 . . . 120.5(2) no
C8 C13 C12 . . . 120.8(2) no
C1 C2 H2 . . . 120.00 no
C3 C2 H2 . . . 120.00 no
C2 C3 H3 . . . 120.00 no
C4 C3 H3 . . . 120.00 no
C4 C5 H5 . . . 120.00 no
C6 C5 H5 . . . 120.00 no
C1 C6 H6 . . . 120.00 no
C5 C6 H6 . . . 120.00 no
C8 C7 H7 . . . 119.00 no
N1 C7 H7 . . . 119.00 no
C8 C9 H9 . . . 120.00 no
C10 C9 H9 . . . 120.00 no
C11 C12 H12 . . . 120.00 no
C13 C12 H12 . . . 120.00 no
C12 C13 H13 . . . 120.00 no
C8 C13 H13 . . . 120.00 no
O1 C14 H14B . . . 109.00 no
H14A C14 H14C . . . 109.00 no
O1 C14 H14C . . . 109.00 no
H14A C14 H14B . . . 109.00 no
O1 C14 H14A . . . 109.00 no
H14B C14 H14C . . . 109.00 no
O2 C15 H15C . . . 109.00 no
H15A C15 H15C . . . 109.00 no
H15B C15 H15C . . . 109.00 no
H15A C15 H15B . . . 109.00 no
O2 C15 H15A . . . 109.00 no
O2 C15 H15B . . . 109.00 no
N2 C16 C17 . . . 116.51(17) no
N2 C16 C21 . . . 125.58(19) no
C17 C16 C21 . . . 117.89(19) no
C16 C17 C18 . . . 121.0(2) no
C17 C18 C19 . . . 119.7(2) no
Cl2 C19 C18 . . . 119.96(17) no
Cl2 C19 C20 . . . 119.48(17) no
C18 C19 C20 . . . 120.6(2) no
C19 C20 C21 . . . 119.7(2) no
C16 C21 C20 . . . 121.2(2) no
N2 C22 C23 . . . 123.6(2) no
C22 C23 C24 . . . 120.96(18) no
C22 C23 C28 . . . 120.6(2) no
C24 C23 C28 . . . 118.41(19) no
C23 C24 C25 . . . 121.05(19) no
O3 C25 C24 . . . 125.80(19) no
O3 C25 C26 . . . 114.64(17) no
C24 C25 C26 . . . 119.57(19) no
O4 C26 C25 . . . 114.67(18) no
O4 C26 C27 . . . 125.80(18) no
C25 C26 C27 . . . 119.54(19) no
C26 C27 C28 . . . 120.1(2) no
C23 C28 C27 . . . 121.3(2) no
C16 C17 H17 . . . 119.00 no
C18 C17 H17 . . . 119.00 no
C17 C18 H18 . . . 120.00 no
C19 C18 H18 . . . 120.00 no
C19 C20 H20 . . . 120.00 no
C21 C20 H20 . . . 120.00 no
C16 C21 H21 . . . 119.00 no
C20 C21 H21 . . . 119.00 no
N2 C22 H22 . . . 118.00 no
C23 C22 H22 . . . 118.00 no
C23 C24 H24 . . . 119.00 no
C25 C24 H24 . . . 119.00 no
C26 C27 H27 . . . 120.00 no
C28 C27 H27 . . . 120.00 no
C23 C28 H28 . . . 119.00 no
C27 C28 H28 . . . 119.00 no
O3 C29 H29A . . . 109.00 no
O3 C29 H29B . . . 109.00 no
O3 C29 H29C . . . 109.00 no
H29A C29 H29B . . . 109.00 no
H29A C29 H29C . . . 109.00 no
H29B C29 H29C . . . 109.00 no
O4 C30 H30A . . . 109.00 no
O4 C30 H30B . . . 109.00 no
O4 C30 H30C . . . 109.00 no
H30A C30 H30B . . . 109.00 no
H30A C30 H30C . . . 109.00 no
H30B C30 H30C . . . 110.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C4 . . 1.735(2) no
Cl2 C19 . . 1.734(2) no
O1 C11 . . 1.354(2) no
O1 C14 . . 1.425(3) no
O2 C15 . . 1.419(3) no
O2 C10 . . 1.364(2) no
O3 C25 . . 1.360(3) no
O3 C29 . . 1.421(3) no
O4 C30 . . 1.430(3) no
O4 C26 . . 1.358(2) no
N1 C7 . . 1.272(3) no
N1 C1 . . 1.414(2) no
N2 C22 . . 1.262(3) no
N2 C16 . . 1.416(3) no
C1 C6 . . 1.384(3) no
C1 C2 . . 1.389(3) no
C2 C3 . . 1.380(3) no
C3 C4 . . 1.372(3) no
C4 C5 . . 1.368(3) no
C5 C6 . . 1.380(3) no
C7 C8 . . 1.454(3) no
C8 C9 . . 1.398(3) no
C8 C13 . . 1.384(3) no
C9 C10 . . 1.369(3) no
C10 C11 . . 1.412(3) no
C11 C12 . . 1.374(3) no
C12 C13 . . 1.383(3) no
C2 H2 . . 0.9300 no
C3 H3 . . 0.9300 no
C5 H5 . . 0.9300 no
C6 H6 . . 0.9300 no
C7 H7 . . 0.9300 no
C9 H9 . . 0.9300 no
C12 H12 . . 0.9300 no
C13 H13 . . 0.9300 no
C14 H14A . . 0.9600 no
C14 H14B . . 0.9600 no
C14 H14C . . 0.9600 no
C15 H15A . . 0.9600 no
C15 H15B . . 0.9600 no
C15 H15C . . 0.9600 no
C16 C17 . . 1.387(3) no
C16 C21 . . 1.388(3) no
C17 C18 . . 1.374(3) no
C18 C19 . . 1.372(3) no
C19 C20 . . 1.366(3) no
C20 C21 . . 1.375(3) no
C22 C23 . . 1.450(3) no
C23 C24 . . 1.395(3) no
C23 C28 . . 1.382(3) no
C24 C25 . . 1.369(3) no
C25 C26 . . 1.414(3) no
C26 C27 . . 1.369(3) no
C27 C28 . . 1.381(3) no
C17 H17 . . 0.9300 no
C18 H18 . . 0.9300 no
C20 H20 . . 0.9300 no
C21 H21 . . 0.9300 no
C22 H22 . . 0.9300 no
C24 H24 . . 0.9300 no
C27 H27 . . 0.9300 no
C28 H28 . . 0.9300 no
C29 H29A . . 0.9600 no
C29 H29B . . 0.9600 no
C29 H29C . . 0.9600 no
C30 H30A . . 0.9600 no
C30 H30B . . 0.9600 no
C30 H30C . . 0.9600 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C14 H14B O3 3_665 0.96 2.52 3.468(3) 170 yes
C6 H6 Cg3 1_565 0.93 2.85 3.602(2) 139 yes
C18 H18 Cg1 1_555 0.93 2.89 3.588(2) 133 yes
C21 H21 Cg3 2_545 0.93 2.88 3.549(2) 130 yes
C29 H29C Cg2 1_555 0.96 2.88 3.782(2) 157 yes
C30 H30C Cg1 1_645 0.96 2.76 3.613(2) 148 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C14 O1 C11 C10 . . . . 179.1(2) no
C14 O1 C11 C12 . . . . -1.3(3) no
C15 O2 C10 C9 . . . . 3.4(3) no
C15 O2 C10 C11 . . . . -176.1(2) no
C29 O3 C25 C26 . . . . 169.99(18) no
C29 O3 C25 C24 . . . . -9.7(3) no
C30 O4 C26 C25 . . . . -169.27(18) no
C30 O4 C26 C27 . . . . 10.8(3) no
C1 N1 C7 C8 . . . . -178.84(19) no
C7 N1 C1 C6 . . . . 41.7(3) no
C7 N1 C1 C2 . . . . -141.6(2) no
C22 N2 C16 C21 . . . . -21.7(3) no
C16 N2 C22 C23 . . . . 179.0(2) no
C22 N2 C16 C17 . . . . 159.9(2) no
N1 C1 C6 C5 . . . . 178.2(2) no
C6 C1 C2 C3 . . . . -1.9(3) no
N1 C1 C2 C3 . . . . -178.78(19) no
C2 C1 C6 C5 . . . . 1.5(3) no
C1 C2 C3 C4 . . . . 1.2(3) no
C2 C3 C4 Cl1 . . . . -179.88(17) no
C2 C3 C4 C5 . . . . -0.1(3) no
Cl1 C4 C5 C6 . . . . 179.46(17) no
C3 C4 C5 C6 . . . . -0.3(3) no
C4 C5 C6 C1 . . . . -0.4(3) no
N1 C7 C8 C9 . . . . 3.9(3) no
N1 C7 C8 C13 . . . . -175.8(2) no
C7 C8 C9 C10 . . . . 179.8(2) no
C9 C8 C13 C12 . . . . -0.6(3) no
C13 C8 C9 C10 . . . . -0.5(3) no
C7 C8 C13 C12 . . . . 179.1(2) no
C8 C9 C10 C11 . . . . 1.5(3) no
C8 C9 C10 O2 . . . . -178.0(2) no
O2 C10 C11 O1 . . . . -2.1(3) no
O2 C10 C11 C12 . . . . 178.25(19) no
C9 C10 C11 O1 . . . . 178.4(2) no
C9 C10 C11 C12 . . . . -1.3(3) no
O1 C11 C12 C13 . . . . -179.5(2) no
C10 C11 C12 C13 . . . . 0.1(3) no
C11 C12 C13 C8 . . . . 0.8(3) no
N2 C16 C17 C18 . . . . 179.24(19) no
C21 C16 C17 C18 . . . . 0.7(3) no
N2 C16 C21 C20 . . . . -179.1(2) no
C17 C16 C21 C20 . . . . -0.6(3) no
C16 C17 C18 C19 . . . . -0.5(3) no
C17 C18 C19 Cl2 . . . . -178.91(17) no
C17 C18 C19 C20 . . . . 0.3(3) no
Cl2 C19 C20 C21 . . . . 178.95(17) no
C18 C19 C20 C21 . . . . -0.3(3) no
C19 C20 C21 C16 . . . . 0.5(3) no
N2 C22 C23 C24 . . . . 1.6(3) no
N2 C22 C23 C28 . . . . -178.1(2) no
C22 C23 C24 C25 . . . . 179.9(2) no
C28 C23 C24 C25 . . . . -0.4(3) no
C22 C23 C28 C27 . . . . 179.6(2) no
C24 C23 C28 C27 . . . . 0.0(4) no
C23 C24 C25 O3 . . . . 179.9(2) no
C23 C24 C25 C26 . . . . 0.2(3) no
O3 C25 C26 O4 . . . . 0.8(3) no
O3 C25 C26 C27 . . . . -179.21(19) no
C24 C25 C26 O4 . . . . -179.42(19) no
C24 C25 C26 C27 . . . . 0.5(3) no
O4 C26 C27 C28 . . . . 179.0(2) no
C25 C26 C27 C28 . . . . -1.0(3) no
C26 C27 C28 C23 . . . . 0.7(4) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079660
