#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/35/7203536.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_7203536
loop_
_publ_author_name
'De, Senjuti'
'Chowdhury, Shubhamoy'
'Tocher, Derek A.'
'Datta, Dipankar'
_publ_section_title
;
 Molecular and supramolecular structures of benzil dihydrazone, an
 organic helical molecule. Comparison with diacetyl dihydrazone
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              670
_journal_paper_doi               10.1039/b608107j
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C14 H14 N4'
_chemical_formula_weight         238.29
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 111.4430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.0695(16)
_cell_length_b                   6.1051(4)
_cell_length_c                   32.4245(19)
_cell_measurement_temperature    293(2)
_cell_volume                     4987.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            21247
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0577
_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)+(0.0495P)²+5.4326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                5227
_reflns_number_total             5959
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            B608107J.txt
_cod_data_source_block           str0229
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7203536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.30060(5) 0.9384(2) 0.03292(5) 0.0297(3) Uani 1 1 d . . .
N2 N 0.34780(5) 0.9686(2) 0.06717(4) 0.0248(3) Uani 1 1 d . . .
N3 N 0.33577(6) 0.4644(3) 0.06097(5) 0.0314(3) Uani 1 1 d . . .
N4 N 0.36229(5) 0.4976(2) 0.03259(4) 0.0253(3) Uani 1 1 d . . .
N5 N 0.20235(6) 0.7239(3) 0.07681(5) 0.0325(3) Uani 1 1 d . . .
N6 N 0.25173(5) 0.6910(2) 0.10748(4) 0.0287(3) Uani 1 1 d . . .
N7 N 0.21761(6) 0.2511(2) 0.05100(4) 0.0268(3) Uani 1 1 d . . .
N8 N 0.20023(5) 0.2202(2) 0.08539(4) 0.0241(3) Uani 1 1 d . . .
C1 C 0.38834(6) 0.8559(2) 0.06783(5) 0.0227(3) Uani 1 1 d . . .
C2 C 0.43986(6) 0.8954(3) 0.10377(5) 0.0286(3) Uani 1 1 d . . .
C3 C 0.45001(7) 1.0874(3) 0.12875(6) 0.0379(4) Uani 1 1 d . . .
H3A H 0.4239 1.1947 0.1227 0.045 Uiso 1 1 calc R . .
C4 C 0.49854(8) 1.1195(4) 0.16245(6) 0.0501(5) Uani 1 1 d . . .
H4A H 0.5050 1.2486 0.1788 0.060 Uiso 1 1 calc R . .
C5 C 0.53746(8) 0.9611(5) 0.17200(6) 0.0556(6) Uani 1 1 d . . .
H5A H 0.5700 0.9831 0.1948 0.067 Uiso 1 1 calc R . .
C6 C 0.52793(8) 0.7704(4) 0.14769(7) 0.0531(6) Uani 1 1 d . . .
H6A H 0.5541 0.6632 0.1541 0.064 Uiso 1 1 calc R . .
C7 C 0.47959(7) 0.7376(3) 0.11369(6) 0.0388(4) Uani 1 1 d . . .
H7A H 0.4736 0.6088 0.0973 0.047 Uiso 1 1 calc R . .
C8 C 0.38559(6) 0.6826(2) 0.03428(5) 0.0222(3) Uani 1 1 d . . .
C9 C 0.41022(6) 0.7279(3) 0.00133(5) 0.0238(3) Uani 1 1 d . . .
C10 C 0.41917(10) 0.9382(3) -0.00852(8) 0.0553(6) Uani 1 1 d . . .
H10A H 0.4119 1.0539 0.0070 0.066 Uiso 1 1 calc R . .
C11 C 0.43909(13) 0.9807(4) -0.04153(10) 0.0787(10) Uani 1 1 d . . .
H11A H 0.4448 1.1249 -0.0479 0.094 Uiso 1 1 calc R . .
C12 C 0.45038(8) 0.8149(3) -0.06464(6) 0.0450(5) Uani 1 1 d . . .
H12A H 0.4642 0.8444 -0.0864 0.054 Uiso 1 1 calc R . .
C13 C 0.44122(10) 0.6073(4) -0.05538(7) 0.0526(6) Uani 1 1 d . . .
H13A H 0.4481 0.4928 -0.0714 0.063 Uiso 1 1 calc R . .
C14 C 0.42177(9) 0.5615(3) -0.02244(7) 0.0487(5) Uani 1 1 d . . .
H14A H 0.4164 0.4167 -0.0162 0.058 Uiso 1 1 calc R . .
C15 C 0.26259(6) 0.5050(3) 0.12738(5) 0.0243(3) Uani 1 1 d . . .
C16 C 0.31752(6) 0.4678(3) 0.15834(5) 0.0305(4) Uani 1 1 d . . .
C17 C 0.35573(7) 0.6338(4) 0.16672(5) 0.0402(4) Uani 1 1 d . . .
H17A H 0.3467 0.7683 0.1525 0.048 Uiso 1 1 calc R . .
C18 C 0.40682(7) 0.5973(5) 0.19616(6) 0.0573(7) Uani 1 1 d . . .
H18A H 0.4322 0.7070 0.2014 0.069 Uiso 1 1 calc R . .
C19 C 0.42035(8) 0.3996(6) 0.21779(7) 0.0675(8) Uani 1 1 d . . .
H19A H 0.4545 0.3778 0.2383 0.081 Uiso 1 1 calc R . .
C20 C 0.38350(8) 0.2341(5) 0.20919(7) 0.0591(7) Uani 1 1 d . . .
H20A H 0.3930 0.1001 0.2236 0.071 Uiso 1 1 calc R . .
C21 C 0.33225(7) 0.2663(4) 0.17915(6) 0.0409(4) Uani 1 1 d . . .
H21A H 0.3077 0.1528 0.1729 0.049 Uiso 1 1 calc R . .
C22 C 0.22186(6) 0.3298(2) 0.12139(5) 0.0225(3) Uani 1 1 d . . .
C23 C 0.20449(6) 0.2824(3) 0.15888(5) 0.0263(3) Uani 1 1 d . . .
C24 C 0.17997(7) 0.0854(3) 0.16145(6) 0.0362(4) Uani 1 1 d . . .
H24A H 0.1742 -0.0195 0.1394 0.043 Uiso 1 1 calc R . .
C25 C 0.16415(8) 0.0451(4) 0.19675(6) 0.0443(5) Uani 1 1 d . . .
H25A H 0.1478 -0.0870 0.1983 0.053 Uiso 1 1 calc R . .
C26 C 0.17242(7) 0.1992(4) 0.22957(6) 0.0479(5) Uani 1 1 d . . .
H26A H 0.1616 0.1711 0.2532 0.057 Uiso 1 1 calc R . .
C27 C 0.19670(7) 0.3953(4) 0.22751(6) 0.0457(5) Uani 1 1 d . . .
H27A H 0.2023 0.4992 0.2497 0.055 Uiso 1 1 calc R . .
C28 C 0.21276(7) 0.4374(3) 0.19217(5) 0.0345(4) Uani 1 1 d . . .
H28A H 0.2291 0.5698 0.1908 0.041 Uiso 1 1 calc R . .
H1NA H 0.2736(8) 0.989(3) 0.0414(6) 0.039(5) Uiso 1 1 d . . .
H1NB H 0.2952(9) 0.805(4) 0.0189(7) 0.053(6) Uiso 1 1 d . . .
H3NA H 0.3468(8) 0.545(3) 0.0860(7) 0.041(5) Uiso 1 1 d . . .
H3NB H 0.3357(8) 0.323(4) 0.0675(7) 0.044(6) Uiso 1 1 d . . .
H5NA H 0.1938(8) 0.866(4) 0.0749(7) 0.042(6) Uiso 1 1 d . . .
H5NB H 0.1767(8) 0.638(4) 0.0790(7) 0.041(6) Uiso 1 1 d . . .
H7NA H 0.2326(7) 0.381(3) 0.0504(6) 0.032(5) Uiso 1 1 d . . .
H7NB H 0.1918(8) 0.215(3) 0.0258(7) 0.035(5) Uiso 1 1 d . . .
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'
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
N2 N1 H1NA 108.6(12) . . ?
N2 N1 H1NB 117.0(14) . . ?
H1NA N1 H1NB 116.3(19) . . ?
C1 N2 N1 118.62(13) . . ?
N4 N3 H3NA 116.0(13) . . ?
N4 N3 H3NB 110.6(13) . . ?
H3NA N3 H3NB 110.1(19) . . ?
C8 N4 N3 118.03(13) . . ?
N6 N5 H5NA 110.7(13) . . ?
N6 N5 H5NB 116.3(13) . . ?
H5NA N5 H5NB 112.6(19) . . ?
C15 N6 N5 118.76(14) . . ?
N8 N7 H7NA 115.6(12) . . ?
N8 N7 H7NB 109.0(12) . . ?
H7NA N7 H7NB 114.4(17) . . ?
C22 N8 N7 119.23(13) . . ?
N2 C1 C2 118.63(13) . . ?
N2 C1 C8 123.27(13) . . ?
C2 C1 C8 118.08(13) . . ?
C7 C2 C3 118.45(16) . . ?
C7 C2 C1 119.84(15) . . ?
C3 C2 C1 121.71(15) . . ?
C4 C3 C2 120.48(18) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C6 C5 C4 119.77(18) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 120.23(19) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 C2 120.69(18) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
N4 C8 C9 118.56(13) . . ?
N4 C8 C1 123.00(13) . . ?
C9 C8 C1 118.44(13) . . ?
C10 C9 C14 117.78(15) . . ?
C10 C9 C8 120.72(14) . . ?
C14 C9 C8 121.38(15) . . ?
C9 C10 C11 120.55(18) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C13 C12 C11 118.78(17) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C14 121.08(18) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C9 C14 C13 120.79(18) . . ?
C9 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
N6 C15 C16 117.76(14) . . ?
N6 C15 C22 122.91(13) . . ?
C16 C15 C22 119.31(14) . . ?
C21 C16 C17 119.04(16) . . ?
C21 C16 C15 120.35(16) . . ?
C17 C16 C15 120.60(16) . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C20 C19 C18 120.18(19) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C16 120.2(2) . . ?
C20 C21 H21A 119.9 . . ?
C16 C21 H21A 119.9 . . ?
N8 C22 C23 117.81(14) . . ?
N8 C22 C15 124.00(13) . . ?
C23 C22 C15 118.18(13) . . ?
C24 C23 C28 119.13(15) . . ?
C24 C23 C22 121.29(15) . . ?
C28 C23 C22 119.58(15) . . ?
C25 C24 C23 120.16(18) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 120.43(19) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C27 120.11(16) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C26 C27 C28 119.93(19) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C27 C28 C23 120.24(18) . . ?
C27 C28 H28A 119.9 . . ?
C23 C28 H28A 119.9 . . ?
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
N1 N2 1.3648(18) . ?
N1 H1NA 0.92(2) . ?
N1 H1NB 0.92(2) . ?
N2 C1 1.2892(19) . ?
N3 N4 1.3734(18) . ?
N3 H3NA 0.90(2) . ?
N3 H3NB 0.89(2) . ?
N4 C8 1.285(2) . ?
N5 N6 1.3579(19) . ?
N5 H5NA 0.89(2) . ?
N5 H5NB 0.89(2) . ?
N6 C15 1.286(2) . ?
N7 N8 1.3726(17) . ?
N7 H7NA 0.89(2) . ?
N7 H7NB 0.89(2) . ?
N8 C22 1.2858(19) . ?
C1 C2 1.474(2) . ?
C1 C8 1.500(2) . ?
C2 C7 1.391(2) . ?
C2 C3 1.394(2) . ?
C3 C4 1.382(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.376(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.383(3) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.4777(19) . ?
C9 C10 1.366(2) . ?
C9 C14 1.379(2) . ?
C10 C11 1.388(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.359(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.346(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.381(2) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.476(2) . ?
C15 C22 1.497(2) . ?
C16 C21 1.390(3) . ?
C16 C17 1.402(3) . ?
C17 C18 1.382(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.377(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.375(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.387(3) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.4834(19) . ?
C23 C24 1.391(2) . ?
C23 C28 1.391(2) . ?
C24 C25 1.383(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.376(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.379(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.390(2) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
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_site_symmetry_A
N1 H1NA N7 0.92(2) 2.30(2) 3.162(2) 154.6(17) 1_565
N1 H1NB N3 0.92(2) 2.51(2) 3.078(2) 120.6(17) .
N1 H1NB N4 0.92(2) 2.53(2) 3.169(2) 126.7(18) .
N3 H3NA N2 0.90(2) 2.66(2) 3.095(2) 110.7(15) .
N3 H3NB N2 0.89(2) 2.19(2) 3.043(2) 160.8(19) 1_545
N3 H3NB N1 0.89(2) 2.63(2) 3.378(2) 142.9(17) 1_545
N5 H5NA N8 0.89(2) 2.19(2) 3.045(2) 161.0(18) 1_565
N5 H5NA N7 0.89(2) 2.63(2) 3.389(2) 143.4(17) 1_565
N5 H5NB N8 0.89(2) 2.62(2) 3.090(2) 113.8(15) .
N7 H7NA N5 0.89(2) 2.51(2) 3.075(2) 121.7(14) .
N7 H7NA N6 0.89(2) 2.56(2) 3.191(2) 127.8(14) .
N7 H7NB N4 0.89(2) 2.32(2) 3.1691(19) 160.1(17) 7
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
N1 N2 C1 C2 177.38(13) . . . . ?
N1 N2 C1 C8 -3.9(2) . . . . ?
N2 C1 C2 C7 160.30(15) . . . . ?
C8 C1 C2 C7 -18.5(2) . . . . ?
N2 C1 C2 C3 -19.1(2) . . . . ?
C8 C1 C2 C3 162.12(15) . . . . ?
C7 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C4 179.56(16) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C2 -0.5(3) . . . . ?
C3 C2 C7 C6 0.3(3) . . . . ?
C1 C2 C7 C6 -179.11(17) . . . . ?
N3 N4 C8 C9 -174.71(13) . . . . ?
N3 N4 C8 C1 4.5(2) . . . . ?
N2 C1 C8 N4 -70.7(2) . . . . ?
C2 C1 C8 N4 108.04(17) . . . . ?
N2 C1 C8 C9 108.49(16) . . . . ?
C2 C1 C8 C9 -72.78(18) . . . . ?
N4 C8 C9 C10 157.62(18) . . . . ?
C1 C8 C9 C10 -21.6(2) . . . . ?
N4 C8 C9 C14 -18.2(2) . . . . ?
C1 C8 C9 C14 162.58(17) . . . . ?
C14 C9 C10 C11 0.2(4) . . . . ?
C8 C9 C10 C11 -175.8(2) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C10 C9 C14 C13 -0.7(3) . . . . ?
C8 C9 C14 C13 175.28(19) . . . . ?
C12 C13 C14 C9 1.3(4) . . . . ?
N5 N6 C15 C16 175.96(13) . . . . ?
N5 N6 C15 C22 -5.8(2) . . . . ?
N6 C15 C16 C21 -176.85(14) . . . . ?
C22 C15 C16 C21 4.9(2) . . . . ?
N6 C15 C16 C17 2.3(2) . . . . ?
C22 C15 C16 C17 -176.03(13) . . . . ?
C21 C16 C17 C18 -1.6(2) . . . . ?
C15 C16 C17 C18 179.28(15) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C20 2.1(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C16 -1.5(3) . . . . ?
C17 C16 C21 C20 2.7(2) . . . . ?
C15 C16 C21 C20 -178.15(16) . . . . ?
N7 N8 C22 C23 -176.24(13) . . . . ?
N7 N8 C22 C15 5.0(2) . . . . ?
N6 C15 C22 N8 69.5(2) . . . . ?
C16 C15 C22 N8 -112.32(16) . . . . ?
N6 C15 C22 C23 -109.28(16) . . . . ?
C16 C15 C22 C23 68.93(18) . . . . ?
N8 C22 C23 C24 20.7(2) . . . . ?
C15 C22 C23 C24 -160.43(14) . . . . ?
N8 C22 C23 C28 -159.21(15) . . . . ?
C15 C22 C23 C28 19.6(2) . . . . ?
C28 C23 C24 C25 0.0(2) . . . . ?
C22 C23 C24 C25 180.00(15) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C23 -0.1(3) . . . . ?
C24 C23 C28 C27 0.0(2) . . . . ?
C22 C23 C28 C27 179.99(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139195162
