#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/03/7060397.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_7060397
loop_
_publ_author_name
'Ye, Rong'
'Sun, Jing'
'Han, Ying'
'Yan, Chao-Guo'
_publ_section_title
;
 Molecular diversity of TEMPO-mediated cycloaddition of ketohydrazones and
 3-phenacylideneoxindoles
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5075
_journal_page_last               5080
_journal_paper_doi               10.1039/D0NJ06036D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C37 H35 N3 O3'
_chemical_formula_sum            'C37 H35 N3 O3'
_chemical_formula_weight         569.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-24 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                108.461(3)
_cell_angle_beta                 108.554(3)
_cell_angle_gamma                98.943(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7417(9)
_cell_length_b                   13.6679(13)
_cell_length_c                   14.8331(14)
_cell_measurement_reflns_used    5248
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      2.30
_cell_volume                     1702.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24293
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.220
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0805P)²+0.6079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3632
_reflns_number_total             6638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj06036d2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7060394--7060404.cif.'
_cod_database_code               7060397
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1422(4) 0.2459(3) 0.2267(2) 0.0525(8) Uani 1 1 d . . . . .
H1 H -0.2213 0.2561 0.2474 0.063 Uiso 1 1 calc R U . . .
C2 C -0.1728(4) 0.1928(3) 0.1231(3) 0.0693(11) Uani 1 1 d . . . . .
H2 H -0.2719 0.1669 0.0747 0.083 Uiso 1 1 calc R U . . .
C3 C -0.0561(5) 0.1784(3) 0.0920(3) 0.0729(11) Uani 1 1 d . . . . .
H3 H -0.0758 0.1441 0.0223 0.087 Uiso 1 1 calc R U . . .
C4 C 0.0893(5) 0.2148(3) 0.1639(3) 0.0725(11) Uani 1 1 d . . . . .
H4 H 0.1678 0.2035 0.1429 0.087 Uiso 1 1 calc R U . . .
C5 C 0.1203(4) 0.2682(3) 0.2676(2) 0.0559(9) Uani 1 1 d . . . . .
H5 H 0.2194 0.2936 0.3159 0.067 Uiso 1 1 calc R U . . .
C6 C 0.0031(3) 0.2837(2) 0.2992(2) 0.0368(7) Uani 1 1 d . . . . .
C7 C 0.2152(3) 0.4808(2) 0.5504(2) 0.0354(7) Uani 1 1 d . . . . .
C8 C 0.3514(3) 0.5780(2) 0.5982(2) 0.0485(8) Uani 1 1 d . . . . .
H8A H 0.3216 0.6426 0.6228 0.058 Uiso 1 1 calc R U . . .
H8B H 0.3892 0.5822 0.5460 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4766(3) 0.5725(3) 0.6878(3) 0.0579(9) Uani 1 1 d . . . . .
H9A H 0.5577 0.6392 0.7209 0.070 Uiso 1 1 calc R U . . .
H9B H 0.5173 0.5144 0.6615 0.070 Uiso 1 1 calc R U . . .
C10 C 0.4194(3) 0.5543(3) 0.7674(2) 0.0545(9) Uani 1 1 d . . . . .
H10A H 0.3882 0.6160 0.7988 0.065 Uiso 1 1 calc R U . . .
H10B H 0.5007 0.5477 0.8214 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2861(3) 0.4526(2) 0.7177(2) 0.0420(7) Uani 1 1 d . . . . .
H11A H 0.2474 0.4463 0.7689 0.050 Uiso 1 1 calc R U . . .
H11B H 0.3207 0.3900 0.6942 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1585(3) 0.4546(2) 0.6257(2) 0.0338(7) Uani 1 1 d . . . . .
H12 H 0.1205 0.5143 0.6546 0.041 Uiso 1 1 calc R U . . .
C13 C -0.3004(4) -0.1945(3) 0.1969(3) 0.0656(10) Uani 1 1 d . . . . .
H13 H -0.3404 -0.2203 0.2369 0.079 Uiso 1 1 calc R U . . .
C14 C -0.3260(5) -0.2634(3) 0.0973(3) 0.0879(14) Uani 1 1 d . . . . .
H14 H -0.3842 -0.3345 0.0705 0.106 Uiso 1 1 calc R U . . .
C15 C -0.2650(6) -0.2258(4) 0.0391(3) 0.1028(16) Uani 1 1 d . . . . .
H15 H -0.2810 -0.2715 -0.0272 0.123 Uiso 1 1 calc R U . . .
C16 C -0.1823(5) -0.1229(4) 0.0779(3) 0.0911(14) Uani 1 1 d . . . . .
H16 H -0.1411 -0.0978 0.0380 0.109 Uiso 1 1 calc R U . . .
C17 C -0.1572(4) -0.0535(3) 0.1762(2) 0.0650(10) Uani 1 1 d . . . . .
H17 H -0.0996 0.0176 0.2016 0.078 Uiso 1 1 calc R U . . .
C18 C -0.2165(3) -0.0886(2) 0.2366(2) 0.0424(7) Uani 1 1 d . . . . .
C19 C -0.1896(3) -0.0176(2) 0.3457(2) 0.0446(8) Uani 1 1 d . . . . .
H19A H -0.2855 -0.0081 0.3476 0.053 Uiso 1 1 calc R U . . .
H19B H -0.1535 -0.0544 0.3907 0.053 Uiso 1 1 calc R U . . .
C20 C -0.1190(3) 0.1814(2) 0.41209(19) 0.0335(7) Uani 1 1 d . . . . .
C21 C 0.0273(3) 0.2760(2) 0.46840(19) 0.0302(6) Uani 1 1 d . . . . .
C22 C 0.1481(3) 0.2167(2) 0.47486(19) 0.0306(6) Uani 1 1 d . . . . .
C23 C 0.3045(3) 0.2511(2) 0.5145(2) 0.0367(7) Uani 1 1 d . . . . .
H23 H 0.3545 0.3244 0.5468 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3876(3) 0.1766(2) 0.5063(2) 0.0415(7) Uani 1 1 d . . . . .
C25 C 0.5575(3) 0.2150(3) 0.5534(3) 0.0659(10) Uani 1 1 d . . . . .
H25A H 0.5941 0.2034 0.6162 0.099 Uiso 1 1 calc R U . . .
H25B H 0.5903 0.2904 0.5683 0.099 Uiso 1 1 calc R U . . .
H25C H 0.5963 0.1758 0.5059 0.099 Uiso 1 1 calc R U . . .
C26 C 0.3118(3) 0.0685(2) 0.4557(2) 0.0458(8) Uani 1 1 d . . . . .
H26 H 0.3673 0.0189 0.4503 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1544(3) 0.0310(2) 0.4124(2) 0.0423(7) Uani 1 1 d . . . . .
H27 H 0.1043 -0.0421 0.3775 0.051 Uiso 1 1 calc R U . . .
C28 C 0.0767(3) 0.1067(2) 0.42359(19) 0.0327(6) Uani 1 1 d . . . . .
C29 C 0.0210(3) 0.3532(2) 0.56872(19) 0.0306(6) Uani 1 1 d . . . . .
H29 H -0.0679 0.3785 0.5465 0.037 Uiso 1 1 calc R U . . .
C30 C -0.0047(3) 0.2969(2) 0.6371(2) 0.0332(6) Uani 1 1 d . . . . .
C31 C -0.0589(3) 0.3488(2) 0.7188(2) 0.0357(7) Uani 1 1 d . . . . .
C32 C -0.0621(3) 0.3023(2) 0.7891(2) 0.0462(8) Uani 1 1 d . . . . .
H32 H -0.0249 0.2433 0.7866 0.055 Uiso 1 1 calc R U . . .
C33 C -0.1195(4) 0.3422(3) 0.8629(2) 0.0547(9) Uani 1 1 d . . . . .
H33 H -0.1207 0.3104 0.9097 0.066 Uiso 1 1 calc R U . . .
C34 C -0.1751(3) 0.4299(3) 0.8661(2) 0.0508(8) Uani 1 1 d . . . . .
C35 C -0.2484(5) 0.4262(4) 1.0049(3) 0.0896(14) Uani 1 1 d . . . . .
H35A H -0.3095 0.3528 0.9671 0.134 Uiso 1 1 calc R U . . .
H35B H -0.2937 0.4651 1.0479 0.134 Uiso 1 1 calc R U . . .
H35C H -0.1492 0.4284 1.0472 0.134 Uiso 1 1 calc R U . . .
C36 C -0.1680(3) 0.4786(3) 0.7989(2) 0.0489(8) Uani 1 1 d . . . . .
H36 H -0.2018 0.5392 0.8031 0.059 Uiso 1 1 calc R U . . .
C37 C -0.1115(3) 0.4382(2) 0.7255(2) 0.0402(7) Uani 1 1 d . . . . .
H37 H -0.1085 0.4713 0.6799 0.048 Uiso 1 1 calc R U . . .
N1 N 0.0294(2) 0.34209(17) 0.40596(16) 0.0339(6) Uani 1 1 d . . . . .
N2 N 0.1585(3) 0.43192(18) 0.45242(18) 0.0375(6) Uani 1 1 d . . . . .
N3 N -0.0827(2) 0.08792(17) 0.38682(16) 0.0347(6) Uani 1 1 d . . . . .
O1 O -0.2460(2) 0.19063(16) 0.39641(15) 0.0450(5) Uani 1 1 d . . . . .
O2 O 0.0180(2) 0.20960(16) 0.62540(15) 0.0500(6) Uani 1 1 d . . . . .
O3 O -0.2374(3) 0.4743(2) 0.93425(18) 0.0775(8) Uani 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'
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
_geom_angle_publ_flag
C6 C1 C2 120.9(3) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 N1 118.6(2) . . ?
C5 C6 N1 122.1(3) . . ?
N2 C7 C12 127.0(2) . . ?
N2 C7 C8 117.8(3) . . ?
C12 C7 C8 115.1(2) . . ?
C7 C8 C9 111.6(3) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.7(3) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 111.3(2) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 111.7(2) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C7 C12 C11 112.2(2) . . ?
C7 C12 C29 110.6(2) . . ?
C11 C12 C29 115.2(2) . . ?
C7 C12 H12 106.0 . . ?
C11 C12 H12 106.0 . . ?
C29 C12 H12 106.0 . . ?
C18 C13 C14 120.7(4) . . ?
C18 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 118.2(3) . . ?
C17 C18 C19 123.2(3) . . ?
C13 C18 C19 118.6(3) . . ?
N3 C19 C18 115.0(2) . . ?
N3 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
N3 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
O1 C20 N3 125.9(2) . . ?
O1 C20 C21 125.0(2) . . ?
N3 C20 C21 109.1(2) . . ?
N1 C21 C22 112.8(2) . . ?
N1 C21 C20 109.7(2) . . ?
C22 C21 C20 101.6(2) . . ?
N1 C21 C29 104.1(2) . . ?
C22 C21 C29 120.2(2) . . ?
C20 C21 C29 108.2(2) . . ?
C23 C22 C28 118.3(2) . . ?
C23 C22 C21 133.1(2) . . ?
C28 C22 C21 108.4(2) . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C26 C24 C23 119.1(3) . . ?
C26 C24 C25 121.1(3) . . ?
C23 C24 C25 119.9(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 C27 122.1(3) . . ?
C24 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C26 117.1(3) . . ?
C28 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C27 C28 C22 122.9(3) . . ?
C27 C28 N3 127.2(2) . . ?
C22 C28 N3 109.9(2) . . ?
C30 C29 C12 113.6(2) . . ?
C30 C29 C21 112.7(2) . . ?
C12 C29 C21 111.4(2) . . ?
C30 C29 H29 106.1 . . ?
C12 C29 H29 106.1 . . ?
C21 C29 H29 106.1 . . ?
O2 C30 C31 120.2(2) . . ?
O2 C30 C29 120.2(2) . . ?
C31 C30 C29 119.6(2) . . ?
C37 C31 C32 118.4(3) . . ?
C37 C31 C30 123.3(3) . . ?
C32 C31 C30 118.2(3) . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 119.1(3) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
O3 C34 C36 116.0(3) . . ?
O3 C34 C33 123.9(3) . . ?
C36 C34 C33 120.1(3) . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C37 120.5(3) . . ?
C34 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C31 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C31 C37 H37 119.7 . . ?
N2 N1 C6 110.3(2) . . ?
N2 N1 C21 113.73(19) . . ?
C6 N1 C21 115.7(2) . . ?
C7 N2 N1 118.8(2) . . ?
C20 N3 C28 110.9(2) . . ?
C20 N3 C19 124.2(2) . . ?
C28 N3 C19 123.9(2) . . ?
C34 O3 C35 118.2(3) . . ?
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 C6 1.371(4) . ?
C1 C2 1.382(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.445(3) . ?
C7 N2 1.274(3) . ?
C7 C12 1.506(4) . ?
C7 C8 1.512(4) . ?
C8 C9 1.523(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.525(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.531(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.536(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C29 1.545(4) . ?
C12 H12 0.9800 . ?
C13 C18 1.377(4) . ?
C13 C14 1.394(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.341(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.512(4) . ?
C19 N3 1.452(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O1 1.219(3) . ?
C20 N3 1.349(3) . ?
C20 C21 1.544(4) . ?
C21 N1 1.487(3) . ?
C21 C22 1.524(4) . ?
C21 C29 1.555(3) . ?
C22 C23 1.386(4) . ?
C22 C28 1.392(4) . ?
C23 C24 1.395(4) . ?
C23 H23 0.9300 . ?
C24 C26 1.378(4) . ?
C24 C25 1.505(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.396(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(4) . ?
C27 H27 0.9300 . ?
C28 N3 1.422(3) . ?
C29 C30 1.510(4) . ?
C29 H29 0.9800 . ?
C30 O2 1.215(3) . ?
C30 C31 1.493(4) . ?
C31 C37 1.385(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.384(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(5) . ?
C33 H33 0.9300 . ?
C34 O3 1.370(4) . ?
C34 C36 1.374(4) . ?
C35 O3 1.423(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.375(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
N1 N2 1.413(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350113
