#------------------------------------------------------------------------------
#$Date: 2025-08-19 09:12:48 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/81/2018113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018113
loop_
_publ_author_name
'Yang, Rui'
'Ma, Jian-Ping'
'Huang, Ru-Qi'
'Dong, Yu-Bin'
_publ_section_title
;
 Coordination-directed one-dimensional coordination polymers generated
 from a new oxadiazole bridging ligand and HgX₂ (X =
 Cl, Br and I)
;
_journal_coeditor_code           SQ3288
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m176
_journal_page_last               m180
_journal_paper_doi               10.1107/S0108270111016246
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H24 N4 O3'
_chemical_formula_moiety         'C28 H24 N4 O3'
_chemical_formula_sum            'C28 H24 N4 O3'
_chemical_formula_weight         464.51
_chemical_name_systematic
;
2,5-bis{5-methyl-2-[(4-pyridyl)methoxy]phenyl}-1,3,4-oxadiazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.766(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.479(4)
_cell_length_b                   11.452(4)
_cell_length_c                   16.776(6)
_cell_measurement_reflns_used    2175
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.293
_cell_measurement_theta_min      2.161
_cell_volume                     2369.4(14)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12163
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0534
_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)+(0.0690P)²+0.0818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                2887
_reflns_number_total             4420
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq3288.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018113
_cod_database_fobs_code          2018113
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.3160(2) 0.9444(2) 0.28664(16) 0.0826(8) Uani d . 1 1 . .
H H1 -0.3704 0.9862 0.3061 0.099 Uiso calc R 1 1 . .
C C2 -0.30154(19) 0.9626(2) 0.20766(14) 0.0701(7) Uani d . 1 1 . .
H H2 -0.3450 1.0157 0.1756 0.084 Uiso calc R 1 1 . .
C C3 -0.22251(17) 0.90163(18) 0.17674(13) 0.0545(5) Uani d . 1 1 . .
C C4 -0.1615(2) 0.8250(2) 0.22736(13) 0.0686(7) Uani d . 1 1 . .
H H4 -0.1070 0.7815 0.2094 0.082 Uiso calc R 1 1 . .
C C5 -0.1822(2) 0.8133(2) 0.30522(15) 0.0821(8) Uani d . 1 1 . .
H H5 -0.1400 0.7605 0.3385 0.099 Uiso calc R 1 1 . .
C C6 -0.20440(18) 0.92246(19) 0.09206(12) 0.0613(6) Uani d . 1 1 . .
H H6A -0.2714 0.9106 0.0553 0.074 Uiso calc R 1 1 . .
H H6B -0.1804 1.0021 0.0861 0.074 Uiso calc R 1 1 . .
C C7 -0.09109(17) 0.84932(18) 0.00127(12) 0.0518(5) Uani d . 1 1 . .
C C8 -0.12648(19) 0.93317(19) -0.05595(13) 0.0662(6) Uani d . 1 1 . .
H H8 -0.1762 0.9894 -0.0454 0.079 Uiso calc R 1 1 . .
C C9 -0.0877(2) 0.9333(2) -0.12897(13) 0.0683(7) Uani d . 1 1 . .
H H9 -0.1126 0.9900 -0.1671 0.082 Uiso calc R 1 1 . .
C C10 -0.01387(18) 0.8525(2) -0.14688(12) 0.0586(6) Uani d . 1 1 . .
C C11 0.02082(16) 0.76905(18) -0.08905(12) 0.0530(5) Uani d . 1 1 . .
H H11 0.0707 0.7133 -0.1001 0.064 Uiso calc R 1 1 . .
C C12 -0.01635(15) 0.76563(16) -0.01498(11) 0.0467(5) Uani d . 1 1 . .
C C13 0.0280(2) 0.8536(2) -0.22700(13) 0.0774(7) Uani d . 1 1 . .
H H13A 0.1057 0.8583 -0.2177 0.116 Uiso calc R 1 1 . .
H H13B -0.0012 0.9200 -0.2580 0.116 Uiso calc R 1 1 . .
H H13C 0.0059 0.7833 -0.2561 0.116 Uiso calc R 1 1 . .
C C14 0.02523(15) 0.67632(16) 0.04350(12) 0.0453(5) Uani d . 1 1 . .
C C15 0.12522(15) 0.53008(16) 0.08591(11) 0.0442(5) Uani d . 1 1 . .
C C16 0.20873(15) 0.44270(16) 0.07948(12) 0.0467(5) Uani d . 1 1 . .
C C17 0.25498(17) 0.43820(17) 0.00910(13) 0.0566(6) Uani d . 1 1 . .
H H17 0.2293 0.4885 -0.0330 0.068 Uiso calc R 1 1 . .
C C18 0.33780(19) 0.3617(2) -0.00037(14) 0.0643(6) Uani d . 1 1 . .
C C19 0.3735(2) 0.2886(2) 0.06317(15) 0.0715(7) Uani d . 1 1 . .
H H19 0.4294 0.2367 0.0584 0.086 Uiso calc R 1 1 . .
C C20 0.32960(19) 0.2895(2) 0.13363(14) 0.0670(6) Uani d . 1 1 . .
H H20 0.3549 0.2378 0.1750 0.080 Uiso calc R 1 1 . .
C C21 0.24763(17) 0.36757(17) 0.14278(12) 0.0526(5) Uani d . 1 1 . .
C C22 0.3868(2) 0.3605(3) -0.07722(16) 0.0979(9) Uani d . 1 1 . .
H H22A 0.4442 0.4169 -0.0735 0.147 Uiso calc R 1 1 . .
H H22B 0.3321 0.3795 -0.1220 0.147 Uiso calc R 1 1 . .
H H22C 0.4154 0.2842 -0.0851 0.147 Uiso calc R 1 1 . .
C C23 0.23533(17) 0.29890(18) 0.27457(12) 0.0581(6) Uani d . 1 1 . .
H H23A 0.3135 0.3030 0.2894 0.070 Uiso calc R 1 1 . .
H H23B 0.2161 0.2196 0.2578 0.070 Uiso calc R 1 1 . .
C C24 0.18154(16) 0.33104(17) 0.34535(12) 0.0498(5) Uani d . 1 1 . .
C C25 0.1988(2) 0.2626(2) 0.41242(14) 0.0753(7) Uani d . 1 1 . .
H H25 0.2401 0.1950 0.4122 0.090 Uiso calc R 1 1 . .
C C26 0.1563(2) 0.2920(3) 0.47990(15) 0.0827(8) Uani d . 1 1 . .
H H26 0.1714 0.2438 0.5248 0.099 Uiso calc R 1 1 . .
C C27 0.07663(19) 0.4495(2) 0.41858(15) 0.0678(6) Uani d . 1 1 . .
H H27 0.0324 0.5147 0.4195 0.081 Uiso calc R 1 1 . .
C C28 0.11751(17) 0.42766(18) 0.34910(13) 0.0571(6) Uani d . 1 1 . .
H H28 0.1022 0.4774 0.3050 0.069 Uiso calc R 1 1 . .
N N1 0.08002(14) 0.56504(14) 0.14578(10) 0.0580(5) Uani d . 1 1 . .
N N2 0.01484(14) 0.66075(15) 0.11814(10) 0.0597(5) Uani d . 1 1 . .
N N3 -0.2575(2) 0.8714(2) 0.33620(13) 0.0840(6) Uani d . 1 1 . .
N N4 0.09524(16) 0.38440(19) 0.48528(12) 0.0731(6) Uani d . 1 1 . .
O O1 0.09262(10) 0.59513(11) 0.01848(7) 0.0469(3) Uani d . 1 1 . .
O O2 -0.12424(12) 0.84302(13) 0.07424(8) 0.0635(4) Uani d . 1 1 . .
O O3 0.20095(12) 0.37715(13) 0.21061(8) 0.0644(4) Uani d . 1 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 C1 C2 . . 124.0(2) ?
N3 C1 H1 . . 118.0 ?
C2 C1 H1 . . 118.0 ?
C3 C2 C1 . . 119.5(2) ?
C3 C2 H2 . . 120.2 ?
C1 C2 H2 . . 120.2 ?
C4 C3 C2 . . 117.1(2) ?
C4 C3 C6 . . 122.87(19) ?
C2 C3 C6 . . 120.0(2) ?
C3 C4 C5 . . 119.0(2) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
N3 C5 C4 . . 124.9(2) ?
N3 C5 H5 . . 117.5 ?
C4 C5 H5 . . 117.5 ?
O2 C6 C3 . . 108.21(16) ?
O2 C6 H6A . . 110.1 ?
C3 C6 H6A . . 110.1 ?
O2 C6 H6B . . 110.1 ?
C3 C6 H6B . . 110.1 ?
H6A C6 H6B . . 108.4 ?
O2 C7 C8 . . 123.81(19) ?
O2 C7 C12 . . 116.53(17) ?
C8 C7 C12 . . 119.66(19) ?
C7 C8 C9 . . 119.9(2) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
C10 C9 C8 . . 122.0(2) ?
C10 C9 H9 . . 119.0 ?
C8 C9 H9 . . 119.0 ?
C9 C10 C11 . . 117.48(19) ?
C9 C10 C13 . . 121.5(2) ?
C11 C10 C13 . . 121.0(2) ?
C10 C11 C12 . . 122.3(2) ?
C10 C11 H11 . . 118.9 ?
C12 C11 H11 . . 118.9 ?
C11 C12 C7 . . 118.65(18) ?
C11 C12 C14 . . 119.21(18) ?
C7 C12 C14 . . 122.12(17) ?
C10 C13 H13A . . 109.5 ?
C10 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C10 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N2 C14 O1 . . 111.26(17) ?
N2 C14 C12 . . 132.22(17) ?
O1 C14 C12 . . 116.43(16) ?
N1 C15 O1 . . 111.48(16) ?
N1 C15 C16 . . 132.27(18) ?
O1 C15 C16 . . 116.04(16) ?
C17 C16 C21 . . 118.79(18) ?
C17 C16 C15 . . 118.74(18) ?
C21 C16 C15 . . 122.38(17) ?
C18 C17 C16 . . 122.3(2) ?
C18 C17 H17 . . 118.8 ?
C16 C17 H17 . . 118.8 ?
C19 C18 C17 . . 117.1(2) ?
C19 C18 C22 . . 122.1(2) ?
C17 C18 C22 . . 120.8(2) ?
C18 C19 C20 . . 122.5(2) ?
C18 C19 H19 . . 118.8 ?
C20 C19 H19 . . 118.8 ?
C19 C20 C21 . . 119.8(2) ?
C19 C20 H20 . . 120.1 ?
C21 C20 H20 . . 120.1 ?
O3 C21 C20 . . 124.3(2) ?
O3 C21 C16 . . 116.33(17) ?
C20 C21 C16 . . 119.40(19) ?
C18 C22 H22A . . 109.5 ?
C18 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C18 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O3 C23 C24 . . 108.99(16) ?
O3 C23 H23A . . 109.9 ?
C24 C23 H23A . . 109.9 ?
O3 C23 H23B . . 109.9 ?
C24 C23 H23B . . 109.9 ?
H23A C23 H23B . . 108.3 ?
C25 C24 C28 . . 116.5(2) ?
C25 C24 C23 . . 118.72(19) ?
C28 C24 C23 . . 124.72(19) ?
C24 C25 C26 . . 120.7(2) ?
C24 C25 H25 . . 119.6 ?
C26 C25 H25 . . 119.6 ?
N4 C26 C25 . . 124.0(2) ?
N4 C26 H26 . . 118.0 ?
C25 C26 H26 . . 118.0 ?
N4 C27 C28 . . 125.0(2) ?
N4 C27 H27 . . 117.5 ?
C28 C27 H27 . . 117.5 ?
C27 C28 C24 . . 118.9(2) ?
C27 C28 H28 . . 120.6 ?
C24 C28 H28 . . 120.6 ?
C15 N1 N2 . . 106.64(15) ?
C14 N2 N1 . . 106.85(15) ?
C1 N3 C5 . . 115.5(2) ?
C26 N4 C27 . . 114.8(2) ?
C14 O1 C15 . . 103.74(14) ?
C7 O2 C6 . . 118.66(15) ?
C21 O3 C23 . . 117.71(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N3 . 1.319(3) ?
C1 C2 . 1.380(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.373(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.369(3) ?
C3 C6 . 1.491(3) ?
C4 C5 . 1.376(3) ?
C4 H4 . 0.9300 ?
C5 N3 . 1.320(3) ?
C5 H5 . 0.9300 ?
C6 O2 . 1.417(2) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 O2 . 1.353(2) ?
C7 C8 . 1.382(3) ?
C7 C12 . 1.393(3) ?
C8 C9 . 1.384(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.371(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.384(3) ?
C10 C13 . 1.514(3) ?
C11 C12 . 1.392(3) ?
C11 H11 . 0.9300 ?
C12 C14 . 1.457(3) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 N2 . 1.291(2) ?
C14 O1 . 1.362(2) ?
C15 N1 . 1.288(2) ?
C15 O1 . 1.364(2) ?
C15 C16 . 1.461(3) ?
C16 C17 . 1.392(3) ?
C16 C21 . 1.395(3) ?
C17 C18 . 1.383(3) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.374(3) ?
C18 C22 . 1.509(3) ?
C19 C20 . 1.376(3) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.384(3) ?
C20 H20 . 0.9300 ?
C21 O3 . 1.360(2) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 O3 . 1.413(2) ?
C23 C24 . 1.496(3) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.361(3) ?
C24 C28 . 1.372(3) ?
C25 C26 . 1.364(3) ?
C25 H25 . 0.9300 ?
C26 N4 . 1.315(3) ?
C26 H26 . 0.9300 ?
C27 N4 . 1.335(3) ?
C27 C28 . 1.365(3) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
N1 N2 . 1.401(2) ?
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
N3 C1 C2 C3 . . . . 0.5(4) ?
C1 C2 C3 C4 . . . . -0.1(3) ?
C1 C2 C3 C6 . . . . -178.6(2) ?
C2 C3 C4 C5 . . . . 0.0(4) ?
C6 C3 C4 C5 . . . . 178.5(2) ?
C3 C4 C5 N3 . . . . -0.3(4) ?
C4 C3 C6 O2 . . . . 5.6(3) ?
C2 C3 C6 O2 . . . . -176.0(2) ?
O2 C7 C8 C9 . . . . 179.7(2) ?
C12 C7 C8 C9 . . . . 0.2(3) ?
C7 C8 C9 C10 . . . . -0.4(4) ?
C8 C9 C10 C11 . . . . 0.4(3) ?
C8 C9 C10 C13 . . . . -180.0(2) ?
C9 C10 C11 C12 . . . . -0.2(3) ?
C13 C10 C11 C12 . . . . -179.84(19) ?
C10 C11 C12 C7 . . . . 0.0(3) ?
C10 C11 C12 C14 . . . . -178.96(18) ?
O2 C7 C12 C11 . . . . -179.52(17) ?
C8 C7 C12 C11 . . . . 0.0(3) ?
O2 C7 C12 C14 . . . . -0.6(3) ?
C8 C7 C12 C14 . . . . 178.96(19) ?
C11 C12 C14 N2 . . . . 171.1(2) ?
C7 C12 C14 N2 . . . . -7.8(3) ?
C11 C12 C14 O1 . . . . -5.1(3) ?
C7 C12 C14 O1 . . . . 175.98(17) ?
N1 C15 C16 C17 . . . . -168.9(2) ?
O1 C15 C16 C17 . . . . 5.2(3) ?
N1 C15 C16 C21 . . . . 7.8(3) ?
O1 C15 C16 C21 . . . . -178.09(17) ?
C21 C16 C17 C18 . . . . 0.2(3) ?
C15 C16 C17 C18 . . . . 177.06(19) ?
C16 C17 C18 C19 . . . . 0.1(3) ?
C16 C17 C18 C22 . . . . -179.2(2) ?
C17 C18 C19 C20 . . . . 0.4(4) ?
C22 C18 C19 C20 . . . . 179.7(2) ?
C18 C19 C20 C21 . . . . -1.2(4) ?
C19 C20 C21 O3 . . . . -178.4(2) ?
C19 C20 C21 C16 . . . . 1.5(3) ?
C17 C16 C21 O3 . . . . 178.82(18) ?
C15 C16 C21 O3 . . . . 2.1(3) ?
C17 C16 C21 C20 . . . . -1.0(3) ?
C15 C16 C21 C20 . . . . -177.7(2) ?
O3 C23 C24 C25 . . . . 176.45(19) ?
O3 C23 C24 C28 . . . . -5.6(3) ?
C28 C24 C25 C26 . . . . -1.7(3) ?
C23 C24 C25 C26 . . . . 176.4(2) ?
C24 C25 C26 N4 . . . . 1.4(4) ?
N4 C27 C28 C24 . . . . 1.1(4) ?
C25 C24 C28 C27 . . . . 0.6(3) ?
C23 C24 C28 C27 . . . . -177.4(2) ?
O1 C15 N1 N2 . . . . -1.3(2) ?
C16 C15 N1 N2 . . . . 173.02(19) ?
O1 C14 N2 N1 . . . . 1.0(2) ?
C12 C14 N2 N1 . . . . -175.38(19) ?
C15 N1 N2 C14 . . . . 0.2(2) ?
C2 C1 N3 C5 . . . . -0.8(4) ?
C4 C5 N3 C1 . . . . 0.6(4) ?
C25 C26 N4 C27 . . . . 0.2(4) ?
C28 C27 N4 C26 . . . . -1.4(4) ?
N2 C14 O1 C15 . . . . -1.7(2) ?
C12 C14 O1 C15 . . . . 175.28(15) ?
N1 C15 O1 C14 . . . . 1.9(2) ?
C16 C15 O1 C14 . . . . -173.48(15) ?
C8 C7 O2 C6 . . . . 3.7(3) ?
C12 C7 O2 C6 . . . . -176.79(18) ?
C3 C6 O2 C7 . . . . -177.19(17) ?
C20 C21 O3 C23 . . . . -2.8(3) ?
C16 C21 O3 C23 . . . . 177.37(17) ?
C24 C23 O3 C21 . . . . 175.04(17) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654311
2 PubChem 123749360
