#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/04/7060402.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_7060402
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         'C48 H50 N4 O4'
_chemical_formula_sum            'C48 H50 N4 O4'
_chemical_formula_weight         746.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 101.808(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2691(11)
_cell_length_b                   18.703(2)
_cell_length_c                   21.629(3)
_cell_measurement_reflns_used    6657
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.18
_cell_volume                     4066.2(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0874
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37685
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.453
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0604
_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)+(0.0450P)²+0.7261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3791
_reflns_number_total             7994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj06036d2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 7060394--7060404.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060402
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.3859(3) 0.23472(14) 0.11220(12) 0.0598(7) Uani 1 1 d . . . . .
C2 C 0.5210(3) 0.19704(15) 0.11951(14) 0.0797(9) Uani 1 1 d . . . . .
H2A H 0.5332 0.1810 0.0789 0.120 Uiso 1 1 calc R U . . .
H2B H 0.5236 0.1567 0.1472 0.120 Uiso 1 1 calc R U . . .
H2C H 0.5908 0.2298 0.1370 0.120 Uiso 1 1 calc R U . . .
C3 C 0.3592(3) 0.25299(16) 0.17710(13) 0.0819(9) Uani 1 1 d . . . . .
H3A H 0.4323 0.2802 0.2004 0.123 Uiso 1 1 calc R U . . .
H3B H 0.3496 0.2097 0.1995 0.123 Uiso 1 1 calc R U . . .
H3C H 0.2789 0.2806 0.1723 0.123 Uiso 1 1 calc R U . . .
C4 C 0.2729(3) 0.18738(16) 0.07773(14) 0.0811(9) Uani 1 1 d . . . . .
H4A H 0.2815 0.1403 0.0970 0.097 Uiso 1 1 calc R U . . .
H4B H 0.1888 0.2074 0.0832 0.097 Uiso 1 1 calc R U . . .
C5 C 0.2698(3) 0.17950(17) 0.00794(14) 0.0861(10) Uani 1 1 d . . . . .
H5A H 0.3511 0.1570 0.0015 0.103 Uiso 1 1 calc R U . . .
H5B H 0.1952 0.1498 -0.0115 0.103 Uiso 1 1 calc R U . . .
C6 C 0.2563(3) 0.25291(18) -0.02136(14) 0.0841(9) Uani 1 1 d . . . . .
H6A H 0.1727 0.2738 -0.0161 0.101 Uiso 1 1 calc R U . . .
H6B H 0.2534 0.2485 -0.0663 0.101 Uiso 1 1 calc R U . . .
C7 C 0.3695(3) 0.30307(16) 0.00731(12) 0.0657(8) Uani 1 1 d . . . . .
C8 C 0.4987(3) 0.28230(16) -0.01312(14) 0.0873(10) Uani 1 1 d . . . . .
H8A H 0.5716 0.3084 0.0116 0.131 Uiso 1 1 calc R U . . .
H8B H 0.4914 0.2935 -0.0570 0.131 Uiso 1 1 calc R U . . .
H8C H 0.5140 0.2320 -0.0067 0.131 Uiso 1 1 calc R U . . .
C9 C 0.3320(4) 0.37905(17) -0.01552(13) 0.0970(11) Uani 1 1 d . . . . .
H9A H 0.2594 0.3956 0.0025 0.145 Uiso 1 1 calc R U . . .
H9B H 0.3058 0.3793 -0.0608 0.145 Uiso 1 1 calc R U . . .
H9C H 0.4072 0.4100 -0.0027 0.145 Uiso 1 1 calc R U . . .
C10 C 0.9172(3) 0.39491(13) 0.14311(13) 0.0605(7) Uani 1 1 d . . . . .
H10 H 0.9542 0.3800 0.1839 0.073 Uiso 1 1 calc R U . . .
C11 C 0.9967(3) 0.39990(16) 0.09926(18) 0.0765(9) Uani 1 1 d . . . . .
H11 H 1.0864 0.3881 0.1104 0.092 Uiso 1 1 calc R U . . .
C12 C 0.9430(4) 0.42225(16) 0.03919(17) 0.0793(9) Uani 1 1 d . . . . .
H12 H 0.9962 0.4253 0.0093 0.095 Uiso 1 1 calc R U . . .
C13 C 0.8116(3) 0.44003(15) 0.02316(14) 0.0738(8) Uani 1 1 d . . . . .
H13 H 0.7754 0.4558 -0.0175 0.089 Uiso 1 1 calc R U . . .
C14 C 0.7320(3) 0.43457(14) 0.06757(13) 0.0630(7) Uani 1 1 d . . . . .
H14 H 0.6424 0.4467 0.0563 0.076 Uiso 1 1 calc R U . . .
C15 C 0.7832(2) 0.41162(12) 0.12776(12) 0.0470(6) Uani 1 1 d . . . . .
C16 C 0.7028(2) 0.40271(13) 0.17867(11) 0.0501(6) Uani 1 1 d . . . . .
H16A H 0.6912 0.3519 0.1847 0.060 Uiso 1 1 calc R U . . .
H16B H 0.7553 0.4213 0.2178 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4594(3) 0.40709(14) 0.13224(11) 0.0495(6) Uani 1 1 d . . . . .
C18 C 0.5605(2) 0.50619(12) 0.19474(11) 0.0437(6) Uani 1 1 d . . . . .
C19 C 0.6349(2) 0.56164(14) 0.17793(12) 0.0568(7) Uani 1 1 d . . . . .
H19 H 0.6910 0.5530 0.1501 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6275(3) 0.62958(14) 0.20167(12) 0.0628(7) Uani 1 1 d . . . . .
H20 H 0.6799 0.6657 0.1900 0.075 Uiso 1 1 calc R U . . .
C21 C 0.5439(2) 0.64515(13) 0.24232(11) 0.0520(7) Uani 1 1 d . . . . .
C22 C 0.5346(3) 0.71983(13) 0.26761(14) 0.0767(9) Uani 1 1 d . . . . .
H22A H 0.6178 0.7324 0.2946 0.115 Uiso 1 1 calc R U . . .
H22B H 0.4651 0.7216 0.2912 0.115 Uiso 1 1 calc R U . . .
H22C H 0.5151 0.7529 0.2330 0.115 Uiso 1 1 calc R U . . .
C23 C 0.4704(2) 0.58912(13) 0.25914(11) 0.0494(6) Uani 1 1 d . . . . .
H23 H 0.4134 0.5983 0.2865 0.059 Uiso 1 1 calc R U . . .
C24 C 0.4776(2) 0.51986(12) 0.23716(10) 0.0414(6) Uani 1 1 d . . . . .
C25 C 0.4026(2) 0.46297(12) 0.26165(10) 0.0420(6) Uani 1 1 d . . . . .
C26 C 0.4449(2) 0.40096(13) 0.29506(10) 0.0462(6) Uani 1 1 d . . . . .
C27 C 0.5784(3) 0.36833(15) 0.31331(11) 0.0525(7) Uani 1 1 d . . . . .
C28 C 0.6966(2) 0.41080(13) 0.34145(10) 0.0466(6) Uani 1 1 d . . . . .
C29 C 0.6899(3) 0.47987(14) 0.36397(11) 0.0508(7) Uani 1 1 d . . . . .
H29 H 0.6077 0.5022 0.3597 0.061 Uiso 1 1 calc R U . . .
C30 C 0.8031(3) 0.51565(14) 0.39241(12) 0.0581(7) Uani 1 1 d . . . . .
H30 H 0.7971 0.5622 0.4067 0.070 Uiso 1 1 calc R U . . .
C31 C 0.9259(3) 0.48291(15) 0.39987(12) 0.0545(7) Uani 1 1 d . . . . .
C32 C 1.1575(3) 0.48799(17) 0.44287(14) 0.0849(9) Uani 1 1 d . . . . .
H32A H 1.1518 0.4451 0.4666 0.127 Uiso 1 1 calc R U . . .
H32B H 1.2219 0.5196 0.4672 0.127 Uiso 1 1 calc R U . . .
H32C H 1.1841 0.4761 0.4041 0.127 Uiso 1 1 calc R U . . .
C33 C 0.9360(3) 0.41463(15) 0.37732(12) 0.0599(7) Uani 1 1 d . . . . .
H33 H 1.0185 0.3927 0.3812 0.072 Uiso 1 1 calc R U . . .
C34 C 0.8217(3) 0.37966(14) 0.34892(11) 0.0559(7) Uani 1 1 d . . . . .
H34 H 0.8283 0.3334 0.3341 0.067 Uiso 1 1 calc R U . . .
C35 C 0.4116(3) 0.38148(17) 0.44692(14) 0.0724(8) Uani 1 1 d . . . . .
H35 H 0.4340 0.4169 0.4208 0.087 Uiso 1 1 calc R U . . .
C36 C 0.4393(3) 0.39191(19) 0.51179(15) 0.0864(10) Uani 1 1 d . . . . .
H36 H 0.4787 0.4342 0.5287 0.104 Uiso 1 1 calc R U . . .
C37 C 0.4087(3) 0.3404(2) 0.55037(16) 0.0932(11) Uani 1 1 d . . . . .
H37 H 0.4272 0.3473 0.5939 0.112 Uiso 1 1 calc R U . . .
C38 C 0.3510(4) 0.2789(2) 0.52563(18) 0.0975(12) Uani 1 1 d . . . . .
H38 H 0.3305 0.2434 0.5522 0.117 Uiso 1 1 calc R U . . .
C39 C 0.3226(3) 0.26871(17) 0.46107(16) 0.0829(9) Uani 1 1 d . . . . .
H39 H 0.2827 0.2262 0.4447 0.100 Uiso 1 1 calc R U . . .
C40 C 0.3518(3) 0.31978(15) 0.42031(13) 0.0568(7) Uani 1 1 d . . . . .
C41 C 0.3171(3) 0.30612(14) 0.34964(12) 0.0673(8) Uani 1 1 d . . . . .
H41A H 0.3750 0.2689 0.3395 0.081 Uiso 1 1 calc R U . . .
H41B H 0.2264 0.2885 0.3386 0.081 Uiso 1 1 calc R U . . .
C42 C 0.3294(3) 0.37072(14) 0.30988(11) 0.0517(7) Uani 1 1 d . . . . .
C43 C 0.1734(2) 0.51878(13) 0.22896(11) 0.0464(6) Uani 1 1 d . . . . .
C44 C 0.0713(3) 0.53575(16) 0.25849(12) 0.0648(8) Uani 1 1 d . . . . .
H44 H 0.0652 0.5137 0.2963 0.078 Uiso 1 1 calc R U . . .
C45 C -0.0220(3) 0.58557(18) 0.23181(15) 0.0764(9) Uani 1 1 d . . . . .
H45 H -0.0917 0.5968 0.2516 0.092 Uiso 1 1 calc R U . . .
C46 C -0.0131(3) 0.61884(16) 0.17634(15) 0.0717(8) Uani 1 1 d . . . . .
H46 H -0.0751 0.6533 0.1589 0.086 Uiso 1 1 calc R U . . .
C47 C 0.0883(3) 0.60056(15) 0.14686(13) 0.0678(8) Uani 1 1 d . . . . .
H47 H 0.0941 0.6224 0.1089 0.081 Uiso 1 1 calc R U . . .
C48 C 0.1816(3) 0.55036(14) 0.17261(12) 0.0573(7) Uani 1 1 d . . . . .
H48 H 0.2495 0.5379 0.1520 0.069 Uiso 1 1 calc R U . . .
N1 N 0.3737(2) 0.30347(11) 0.07621(9) 0.0544(6) Uani 1 1 d . . . . .
N2 N 0.57094(19) 0.43651(10) 0.16852(9) 0.0455(5) Uani 1 1 d . . . . .
N3 N 0.2681(2) 0.46642(11) 0.25768(9) 0.0482(5) Uani 1 1 d . . . . .
N4 N 0.2228(2) 0.40999(11) 0.28806(9) 0.0557(6) Uani 1 1 d . . . . .
O1 O 0.49144(16) 0.34488(9) 0.10632(7) 0.0539(4) Uani 1 1 d . . . . .
O2 O 0.35013(18) 0.43313(9) 0.12422(8) 0.0651(5) Uani 1 1 d . . . . .
O3 O 0.58960(18) 0.30351(10) 0.30743(9) 0.0793(6) Uani 1 1 d . . . . .
O4 O 1.03168(19) 0.52205(10) 0.42929(9) 0.0759(6) 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
N1 C1 C3 106.0(2) . . ?
N1 C1 C4 105.7(2) . . ?
C3 C1 C4 108.5(2) . . ?
N1 C1 C2 115.2(2) . . ?
C3 C1 C2 109.7(2) . . ?
C4 C1 C2 111.4(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C1 113.7(2) . . ?
C5 C4 H4A 108.8 . . ?
C1 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C1 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C4 108.2(2) . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 C7 113.1(2) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C6 106.0(2) . . ?
N1 C7 C9 105.9(2) . . ?
C6 C7 C9 108.7(2) . . ?
N1 C7 C8 116.3(2) . . ?
C6 C7 C8 111.1(2) . . ?
C9 C7 C8 108.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C15 C10 H10 119.3 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C10 118.0(2) . . ?
C14 C15 C16 124.4(2) . . ?
C10 C15 C16 117.6(2) . . ?
N2 C16 C15 117.83(19) . . ?
N2 C16 H16A 107.8 . . ?
C15 C16 H16A 107.8 . . ?
N2 C16 H16B 107.8 . . ?
C15 C16 H16B 107.8 . . ?
H16A C16 H16B 107.2 . . ?
O2 C17 O1 125.7(2) . . ?
O2 C17 N2 124.6(2) . . ?
O1 C17 N2 109.6(2) . . ?
C19 C18 C24 118.7(2) . . ?
C19 C18 N2 119.3(2) . . ?
C24 C18 N2 122.1(2) . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 121.4(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C23 116.9(2) . . ?
C20 C21 C22 121.3(2) . . ?
C23 C21 C22 121.8(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 123.2(2) . . ?
C21 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C18 118.6(2) . . ?
C23 C24 C25 118.9(2) . . ?
C18 C24 C25 122.5(2) . . ?
N3 C25 C26 106.0(2) . . ?
N3 C25 C24 122.6(2) . . ?
C26 C25 C24 131.3(2) . . ?
C25 C26 C42 105.4(2) . . ?
C25 C26 C27 131.1(2) . . ?
C42 C26 C27 123.5(2) . . ?
O3 C27 C28 119.2(2) . . ?
O3 C27 C26 118.8(2) . . ?
C28 C27 C26 121.9(2) . . ?
C29 C28 C34 117.4(2) . . ?
C29 C28 C27 123.4(2) . . ?
C34 C28 C27 119.1(2) . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
O4 C31 C33 123.7(3) . . ?
O4 C31 C30 116.1(3) . . ?
C33 C31 C30 120.1(3) . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C31 118.7(2) . . ?
C34 C33 H33 120.6 . . ?
C31 C33 H33 120.6 . . ?
C33 C34 C28 122.5(3) . . ?
C33 C34 H34 118.8 . . ?
C28 C34 H34 118.8 . . ?
C40 C35 C36 121.5(3) . . ?
C40 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C35 116.9(3) . . ?
C39 C40 C41 119.5(3) . . ?
C35 C40 C41 123.7(2) . . ?
C42 C41 C40 114.3(2) . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N4 C42 C26 111.7(2) . . ?
N4 C42 C41 119.4(2) . . ?
C26 C42 C41 128.8(3) . . ?
C44 C43 C48 120.4(2) . . ?
C44 C43 N3 118.2(2) . . ?
C48 C43 N3 121.4(2) . . ?
C43 C44 C45 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.1(3) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C46 C47 C48 121.0(3) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 119.3(2) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
O1 N1 C7 107.47(18) . . ?
O1 N1 C1 104.39(17) . . ?
C7 N1 C1 120.1(2) . . ?
C17 N2 C18 118.2(2) . . ?
C17 N2 C16 123.5(2) . . ?
C18 N2 C16 118.22(19) . . ?
C25 N3 N4 111.74(19) . . ?
C25 N3 C43 130.4(2) . . ?
N4 N3 C43 117.8(2) . . ?
C42 N4 N3 105.1(2) . . ?
C17 O1 N1 112.72(18) . . ?
C31 O4 C32 117.6(2) . . ?
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 N1 1.495(3) . ?
C1 C3 1.523(3) . ?
C1 C4 1.528(4) . ?
C1 C2 1.535(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.510(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.507(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.524(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.482(3) . ?
C7 C9 1.528(4) . ?
C7 C8 1.532(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.376(4) . ?
C10 C15 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.515(3) . ?
C16 N2 1.470(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O2 1.202(3) . ?
C17 O1 1.361(3) . ?
C17 N2 1.365(3) . ?
C18 C19 1.380(3) . ?
C18 C24 1.397(3) . ?
C18 N2 1.434(3) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C21 C23 1.383(3) . ?
C21 C22 1.510(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.474(3) . ?
C25 N3 1.368(3) . ?
C25 C26 1.388(3) . ?
C26 C42 1.409(3) . ?
C26 C27 1.479(3) . ?
C27 O3 1.227(3) . ?
C27 C28 1.474(3) . ?
C28 C29 1.387(3) . ?
C28 C34 1.389(3) . ?
C29 C30 1.373(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9300 . ?
C31 O4 1.356(3) . ?
C31 C33 1.378(3) . ?
C32 O4 1.417(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.374(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.377(4) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.353(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.353(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.380(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.374(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.518(4) . ?
C41 C42 1.503(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N4 1.322(3) . ?
C43 C44 1.372(3) . ?
C43 C48 1.372(3) . ?
C43 N3 1.430(3) . ?
C44 C45 1.376(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.371(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.372(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.375(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
N1 O1 1.471(2) . ?
N3 N4 1.374(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350118
