#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/03/7060395.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_7060395
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         'C36 H33 N3 O2'
_chemical_formula_sum            'C36 H33 N3 O2'
_chemical_formula_weight         539.65
_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                113.7342(18)
_cell_angle_beta                 105.5749(19)
_cell_angle_gamma                95.9208(19)
_cell_formula_units_Z            2
_cell_length_a                   9.2150(6)
_cell_length_b                   13.2112(8)
_cell_length_c                   13.7823(9)
_cell_measurement_reflns_used    6701
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.36
_cell_volume                     1436.49(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20079
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0531
_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)+(0.0544P)²+0.3881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3517
_reflns_number_total             5607
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj06036d2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7060394--7060404.cif.'
_cod_database_code               7060395
_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   0.980
_shelx_estimated_absorpt_t_max   0.986
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 0.6332(3) 0.2250(2) 0.4996(2) 0.0706(7) Uani 1 1 d . . . . .
H1 H 0.6253 0.2838 0.5626 0.085 Uiso 1 1 calc R U . . .
C2 C 0.6189(3) 0.1165(3) 0.4917(2) 0.0893(9) Uani 1 1 d . . . . .
H2 H 0.5985 0.1027 0.5483 0.107 Uiso 1 1 calc R U . . .
C3 C 0.6344(3) 0.0299(2) 0.4021(2) 0.0833(8) Uani 1 1 d . . . . .
H3 H 0.6265 -0.0426 0.3980 0.100 Uiso 1 1 calc R U . . .
C4 C 0.6615(3) 0.0500(2) 0.3187(2) 0.0768(8) Uani 1 1 d . . . . .
H4 H 0.6725 -0.0090 0.2573 0.092 Uiso 1 1 calc R U . . .
C5 C 0.6729(3) 0.1577(2) 0.32457(19) 0.0675(7) Uani 1 1 d . . . . .
H5 H 0.6902 0.1701 0.2664 0.081 Uiso 1 1 calc R U . . .
C6 C 0.6591(2) 0.24686(19) 0.41548(18) 0.0527(5) Uani 1 1 d . . . . .
C7 C 0.6781(3) 0.3679(2) 0.43051(18) 0.0654(6) Uani 1 1 d . . . . .
H7A H 0.5862 0.3932 0.4418 0.078 Uiso 1 1 calc R U . . .
H7B H 0.7656 0.4161 0.4985 0.078 Uiso 1 1 calc R U . . .
C8 C 0.5940(2) 0.40598(16) 0.26444(17) 0.0472(5) Uani 1 1 d . . . . .
C9 C 0.6598(2) 0.41350(16) 0.17494(16) 0.0409(5) Uani 1 1 d . . . . .
C10 C 0.8199(2) 0.39116(15) 0.21189(16) 0.0412(5) Uani 1 1 d . . . . .
C11 C 0.9438(2) 0.39216(17) 0.17401(18) 0.0490(5) Uani 1 1 d . . . . .
H11 H 0.9349 0.4033 0.1104 0.059 Uiso 1 1 calc R U . . .
C12 C 1.0818(2) 0.37657(18) 0.2309(2) 0.0578(6) Uani 1 1 d . . . . .
H12 H 1.1650 0.3763 0.2049 0.069 Uiso 1 1 calc R U . . .
C13 C 1.0957(3) 0.36151(19) 0.3257(2) 0.0610(6) Uani 1 1 d . . . . .
H13 H 1.1885 0.3502 0.3625 0.073 Uiso 1 1 calc R U . . .
C14 C 0.9751(3) 0.36276(18) 0.36761(18) 0.0583(6) Uani 1 1 d . . . . .
H14 H 0.9853 0.3536 0.4324 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8392(2) 0.37822(16) 0.30943(16) 0.0451(5) Uani 1 1 d . . . . .
C16 C 0.5353(2) 0.33325(15) 0.05926(16) 0.0423(5) Uani 1 1 d . . . . .
H16 H 0.4437 0.3650 0.0574 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4836(2) 0.21392(17) 0.04477(17) 0.0475(5) Uani 1 1 d . . . . .
C18 C 0.3207(2) 0.14863(17) -0.02406(17) 0.0468(5) Uani 1 1 d . . . . .
C19 C 0.2739(3) 0.04095(18) -0.03415(19) 0.0607(6) Uani 1 1 d . . . . .
H19 H 0.3450 0.0106 0.0009 0.073 Uiso 1 1 calc R U . . .
C20 C 0.1233(3) -0.0220(2) -0.0954(2) 0.0706(7) Uani 1 1 d . . . . .
H20 H 0.0950 -0.0942 -0.1010 0.085 Uiso 1 1 calc R U . . .
C21 C 0.0139(3) 0.0192(2) -0.1487(2) 0.0648(6) Uani 1 1 d . . . . .
C22 C -0.1521(3) -0.0486(2) -0.2131(2) 0.0920(9) Uani 1 1 d . . . . .
H22A H -0.1568 -0.1277 -0.2335 0.138 Uiso 1 1 calc R U . . .
H22B H -0.1904 -0.0390 -0.2801 0.138 Uiso 1 1 calc R U . . .
H22C H -0.2146 -0.0222 -0.1668 0.138 Uiso 1 1 calc R U . . .
C23 C 0.0626(3) 0.1250(2) -0.1417(2) 0.0753(7) Uani 1 1 d . . . . .
H23 H -0.0080 0.1535 -0.1796 0.090 Uiso 1 1 calc R U . . .
C24 C 0.2126(3) 0.18986(19) -0.0802(2) 0.0646(6) Uani 1 1 d . . . . .
H24 H 0.2413 0.2613 -0.0765 0.078 Uiso 1 1 calc R U . . .
C25 C 0.6790(3) 0.66172(18) 0.36363(17) 0.0560(6) Uani 1 1 d . . . . .
H25 H 0.5818 0.6195 0.3493 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7497(3) 0.7589(2) 0.46432(19) 0.0677(7) Uani 1 1 d . . . . .
H26 H 0.7008 0.7809 0.5178 0.081 Uiso 1 1 calc R U . . .
C27 C 0.8907(3) 0.8225(2) 0.4858(2) 0.0792(8) Uani 1 1 d . . . . .
H27 H 0.9374 0.8887 0.5531 0.095 Uiso 1 1 calc R U . . .
C28 C 0.9624(3) 0.7887(2) 0.4081(2) 0.0900(9) Uani 1 1 d . . . . .
H28 H 1.0591 0.8318 0.4229 0.108 Uiso 1 1 calc R U . . .
C29 C 0.8936(3) 0.6904(2) 0.3066(2) 0.0704(7) Uani 1 1 d . . . . .
H29 H 0.9444 0.6681 0.2543 0.084 Uiso 1 1 calc R U . . .
C30 C 0.7511(2) 0.62662(16) 0.28393(16) 0.0441(5) Uani 1 1 d . . . . .
C31 C 0.6787(2) 0.44974(17) -0.00493(17) 0.0437(5) Uani 1 1 d . . . . .
C32 C 0.5813(2) 0.33465(16) -0.03932(16) 0.0447(5) Uani 1 1 d . . . . .
H32 H 0.4845 0.3252 -0.0970 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6549(3) 0.23847(18) -0.09759(18) 0.0555(6) Uani 1 1 d . . . . .
H33A H 0.7488 0.2406 -0.0432 0.067 Uiso 1 1 calc R U . . .
H33B H 0.5833 0.1653 -0.1275 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6934(3) 0.2524(2) -0.19278(19) 0.0642(6) Uani 1 1 d . . . . .
H34A H 0.7417 0.1923 -0.2278 0.077 Uiso 1 1 calc R U . . .
H34B H 0.5981 0.2446 -0.2495 0.077 Uiso 1 1 calc R U . . .
C35 C 0.8012(3) 0.3668(2) -0.15169(19) 0.0635(6) Uani 1 1 d . . . . .
H35A H 0.8207 0.3730 -0.2150 0.076 Uiso 1 1 calc R U . . .
H35B H 0.8996 0.3727 -0.0991 0.076 Uiso 1 1 calc R U . . .
C36 C 0.7303(3) 0.46377(19) -0.09384(18) 0.0550(6) Uani 1 1 d . . . . .
H36A H 0.8064 0.5357 -0.0598 0.066 Uiso 1 1 calc R U . . .
H36B H 0.6421 0.4659 -0.1497 0.066 Uiso 1 1 calc R U . . .
N1 N 0.7026(2) 0.38453(14) 0.33745(14) 0.0497(4) Uani 1 1 d . . . . .
N2 N 0.67055(17) 0.52813(13) 0.17751(13) 0.0413(4) Uani 1 1 d . . . . .
N3 N 0.71803(18) 0.53670(13) 0.09148(14) 0.0441(4) Uani 1 1 d . . . . .
O1 O 0.46358(17) 0.41244(13) 0.26597(13) 0.0629(4) Uani 1 1 d . . . . .
O2 O 0.57579(18) 0.17285(12) 0.08955(13) 0.0688(5) 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 120.7(2) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C1 C6 C5 117.8(2) . . ?
C1 C6 C7 118.2(2) . . ?
C5 C6 C7 123.93(19) . . ?
N1 C7 C6 115.29(18) . . ?
N1 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O1 C8 N1 125.57(19) . . ?
O1 C8 C9 125.69(19) . . ?
N1 C8 C9 108.65(17) . . ?
N2 C9 C10 111.72(15) . . ?
N2 C9 C8 111.61(14) . . ?
C10 C9 C8 101.70(15) . . ?
N2 C9 C16 103.69(14) . . ?
C10 C9 C16 121.94(15) . . ?
C8 C9 C16 106.09(15) . . ?
C11 C10 C15 118.42(17) . . ?
C11 C10 C9 132.95(17) . . ?
C15 C10 C9 108.32(16) . . ?
C10 C11 C12 119.90(19) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 117.2(2) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C14 C15 C10 122.79(19) . . ?
C14 C15 N1 127.11(19) . . ?
C10 C15 N1 110.09(16) . . ?
C17 C16 C32 112.84(15) . . ?
C17 C16 C9 113.57(16) . . ?
C32 C16 C9 112.42(15) . . ?
C17 C16 H16 105.7 . . ?
C32 C16 H16 105.7 . . ?
C9 C16 H16 105.7 . . ?
O2 C17 C18 120.93(19) . . ?
O2 C17 C16 119.65(19) . . ?
C18 C17 C16 119.41(17) . . ?
C19 C18 C24 118.0(2) . . ?
C19 C18 C17 118.82(19) . . ?
C24 C18 C17 123.20(19) . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 121.7(2) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C23 117.1(2) . . ?
C20 C21 C22 121.6(2) . . ?
C23 C21 C22 121.3(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C24 122.2(2) . . ?
C21 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C18 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C18 C24 H24 120.0 . . ?
C26 C25 C30 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C30 C25 H25 119.7 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 119.4(2) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 118.65(19) . . ?
C29 C30 N2 122.14(19) . . ?
C25 C30 N2 119.12(18) . . ?
N3 C31 C36 117.60(18) . . ?
N3 C31 C32 126.35(18) . . ?
C36 C31 C32 116.03(17) . . ?
C31 C32 C16 110.27(15) . . ?
C31 C32 C33 111.65(16) . . ?
C16 C32 C33 116.66(16) . . ?
C31 C32 H32 105.8 . . ?
C16 C32 H32 105.8 . . ?
C33 C32 H32 105.8 . . ?
C34 C33 C32 109.93(17) . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C35 C34 C33 112.09(18) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 110.74(18) . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C31 C36 C35 111.68(17) . . ?
C31 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C31 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C8 N1 C15 111.17(16) . . ?
C8 N1 C7 123.74(18) . . ?
C15 N1 C7 125.08(17) . . ?
N3 N2 C30 110.66(15) . . ?
N3 N2 C9 113.89(13) . . ?
C30 N2 C9 117.95(15) . . ?
C31 N3 N2 119.72(16) . . ?
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 1.374(3) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.357(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.512(3) . ?
C7 N1 1.455(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O1 1.219(2) . ?
C8 N1 1.357(3) . ?
C8 C9 1.545(3) . ?
C9 N2 1.493(2) . ?
C9 C10 1.527(3) . ?
C9 C16 1.545(3) . ?
C10 C11 1.378(3) . ?
C10 C15 1.389(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9300 . ?
C15 N1 1.414(3) . ?
C16 C17 1.514(3) . ?
C16 C32 1.534(3) . ?
C16 H16 0.9800 . ?
C17 O2 1.216(2) . ?
C17 C18 1.486(3) . ?
C18 C19 1.382(3) . ?
C18 C24 1.387(3) . ?
C19 C20 1.377(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(3) . ?
C20 H20 0.9300 . ?
C21 C23 1.379(3) . ?
C21 C22 1.510(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.381(3) . ?
C25 C30 1.382(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.360(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.356(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.391(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(3) . ?
C29 H29 0.9300 . ?
C30 N2 1.441(2) . ?
C31 N3 1.282(2) . ?
C31 C36 1.497(3) . ?
C31 C32 1.501(3) . ?
C32 C33 1.539(3) . ?
C32 H32 0.9800 . ?
C33 C34 1.520(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.513(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.528(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
N2 N3 1.409(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350111
