#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/04/7060401.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_7060401
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 O3'
_chemical_formula_sum            'C48 H50 N4 O3'
_chemical_formula_weight         730.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 104.266(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8274(11)
_cell_length_b                   18.9122(16)
_cell_length_c                   20.320(2)
_cell_measurement_reflns_used    3641
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.84
_cell_measurement_theta_min      2.33
_cell_volume                     4405.1(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.1209
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20496
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.332
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.0710
_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)+(0.0997P)²+0.5237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.2195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3758
_reflns_number_total             8446
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj06036d2.cif
_cod_data_source_block           3d
_cod_depositor_comments
'Adding full bibliography for 7060394--7060404.cif.'
_cod_original_cell_volume        4405.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060401
_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   0.982
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.0020(3) 0.88762(18) 0.35510(19) 0.0563(10) Uani 1 1 d . . . . .
H1 H 0.0528 0.8613 0.3364 0.068 Uiso 1 1 calc R U . . .
C2 C 0.0004(3) 0.8778(2) 0.4219(2) 0.0650(11) Uani 1 1 d . . . . .
H2 H 0.0498 0.8445 0.4478 0.078 Uiso 1 1 calc R U . . .
C3 C -0.0729(4) 0.9165(2) 0.4513(2) 0.0685(11) Uani 1 1 d . . . . .
C4 C -0.0741(5) 0.9055(2) 0.5256(2) 0.1028(16) Uani 1 1 d . . . . .
H4A H -0.0969 0.9486 0.5436 0.154 Uiso 1 1 calc R U . . .
H4B H 0.0024 0.8921 0.5511 0.154 Uiso 1 1 calc R U . . .
H4C H -0.1287 0.8688 0.5287 0.154 Uiso 1 1 calc R U . . .
C5 C -0.1450(4) 0.9654(2) 0.4114(2) 0.0726(11) Uani 1 1 d . . . . .
H5 H -0.1950 0.9923 0.4302 0.087 Uiso 1 1 calc R U . . .
C6 C -0.1447(3) 0.97542(18) 0.34335(19) 0.0582(10) Uani 1 1 d . . . . .
H6 H -0.1941 1.0085 0.3171 0.070 Uiso 1 1 calc R U . . .
C7 C -0.0714(3) 0.93637(16) 0.31565(17) 0.0430(8) Uani 1 1 d . . . . .
C8 C -0.0771(3) 1.00735(16) 0.15610(19) 0.0495(9) Uani 1 1 d . . . . .
C9 C -0.0762(3) 1.07236(17) 0.11376(19) 0.0634(10) Uani 1 1 d . . . . .
H9A H -0.0036 1.0975 0.1314 0.076 Uiso 1 1 calc R U . . .
H9B H -0.0782 1.0579 0.0677 0.076 Uiso 1 1 calc R U . . .
C10 C -0.1758(3) 1.12216(17) 0.11189(16) 0.0475(9) Uani 1 1 d . . . . .
C11 C -0.1563(3) 1.19117(19) 0.13314(19) 0.0646(11) Uani 1 1 d . . . . .
H11 H -0.0801 1.2071 0.1491 0.077 Uiso 1 1 calc R U . . .
C12 C -0.2479(4) 1.2372(2) 0.1312(2) 0.0820(13) Uani 1 1 d . . . . .
H12 H -0.2328 1.2835 0.1463 0.098 Uiso 1 1 calc R U . . .
C13 C -0.3594(4) 1.2151(3) 0.1074(2) 0.0830(13) Uani 1 1 d . . . . .
H13 H -0.4209 1.2464 0.1052 0.100 Uiso 1 1 calc R U . . .
C14 C -0.3810(4) 1.1468(3) 0.0866(2) 0.0800(13) Uani 1 1 d . . . . .
H14 H -0.4575 1.1312 0.0707 0.096 Uiso 1 1 calc R U . . .
C15 C -0.2900(4) 1.1012(2) 0.08915(19) 0.0638(10) Uani 1 1 d . . . . .
H15 H -0.3060 1.0547 0.0751 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2783(3) 0.68973(19) 0.1698(2) 0.0682(11) Uani 1 1 d . . . . .
H16 H 0.2496 0.6982 0.2078 0.082 Uiso 1 1 calc R U . . .
C17 C 0.3714(4) 0.6442(2) 0.1746(3) 0.1008(17) Uani 1 1 d . . . . .
H17 H 0.4049 0.6224 0.2158 0.121 Uiso 1 1 calc R U . . .
C18 C 0.4147(5) 0.6309(3) 0.1195(5) 0.125(2) Uani 1 1 d . . . . .
H18 H 0.4773 0.6001 0.1230 0.150 Uiso 1 1 calc R U . . .
C19 C 0.3649(5) 0.6633(3) 0.0589(3) 0.113(2) Uani 1 1 d . . . . .
H19 H 0.3933 0.6540 0.0210 0.136 Uiso 1 1 calc R U . . .
C20 C 0.2732(4) 0.7096(2) 0.0538(2) 0.0810(13) Uani 1 1 d . . . . .
H20 H 0.2417 0.7322 0.0127 0.097 Uiso 1 1 calc R U . . .
C21 C 0.2275(3) 0.72273(17) 0.10902(19) 0.0497(9) Uani 1 1 d . . . . .
C22 C 0.1247(3) 0.77216(17) 0.10033(17) 0.0481(9) Uani 1 1 d . . . . .
H22A H 0.1350 0.8104 0.0705 0.058 Uiso 1 1 calc R U . . .
H22B H 0.0549 0.7466 0.0777 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0107(3) 0.77656(16) 0.18864(16) 0.0404(8) Uani 1 1 d . . . . .
C24 C -0.0030(3) 0.70391(17) 0.19246(18) 0.0536(9) Uani 1 1 d . . . . .
H24 H 0.0509 0.6740 0.1803 0.064 Uiso 1 1 calc R U . . .
C25 C -0.0951(3) 0.67496(17) 0.21405(18) 0.0553(10) Uani 1 1 d . . . . .
H25 H -0.1029 0.6261 0.2152 0.066 Uiso 1 1 calc R U . . .
C26 C -0.1749(3) 0.71718(17) 0.23367(18) 0.0528(9) Uani 1 1 d . . . . .
C27 C -0.2762(3) 0.6860(2) 0.2573(2) 0.0820(13) Uani 1 1 d . . . . .
H27A H -0.3209 0.6558 0.2225 0.123 Uiso 1 1 calc R U . . .
H27B H -0.3250 0.7235 0.2663 0.123 Uiso 1 1 calc R U . . .
H27C H -0.2470 0.6590 0.2979 0.123 Uiso 1 1 calc R U . . .
C28 C -0.1609(3) 0.78973(16) 0.23050(16) 0.0474(9) Uani 1 1 d . . . . .
H28 H -0.2134 0.8191 0.2447 0.057 Uiso 1 1 calc R U . . .
C29 C -0.0714(3) 0.82035(15) 0.20682(15) 0.0385(8) Uani 1 1 d . . . . .
C30 C -0.0729(3) 0.89780(16) 0.19633(16) 0.0402(8) Uani 1 1 d . . . . .
C31 C -0.0775(3) 0.93528(16) 0.13732(16) 0.0420(8) Uani 1 1 d . . . . .
C32 C -0.0795(3) 0.90759(17) 0.06929(19) 0.0500(9) Uani 1 1 d . . . . .
C33 C -0.1614(3) 0.85079(18) 0.03820(17) 0.0514(9) Uani 1 1 d . . . . .
C34 C -0.1427(4) 0.8138(2) -0.01746(19) 0.0676(11) Uani 1 1 d . . . . .
H34 H -0.0790 0.8251 -0.0347 0.081 Uiso 1 1 calc R U . . .
C35 C -0.2179(5) 0.7606(3) -0.0472(2) 0.0869(14) Uani 1 1 d . . . . .
H35 H -0.2039 0.7358 -0.0839 0.104 Uiso 1 1 calc R U . . .
C36 C -0.3133(4) 0.7439(3) -0.0231(3) 0.0969(16) Uani 1 1 d . . . . .
H36 H -0.3635 0.7079 -0.0431 0.116 Uiso 1 1 calc R U . . .
C37 C -0.3336(4) 0.7807(3) 0.0305(3) 0.0931(14) Uani 1 1 d . . . . .
H37 H -0.3987 0.7699 0.0466 0.112 Uiso 1 1 calc R U . . .
C38 C -0.2588(3) 0.8339(2) 0.0613(2) 0.0685(11) Uani 1 1 d . . . . .
H38 H -0.2741 0.8585 0.0978 0.082 Uiso 1 1 calc R U . . .
C39 C 0.1817(3) 0.85192(17) 0.1993(2) 0.0431(8) Uani 1 1 d . . . . .
C40 C 0.4650(3) 0.88144(19) 0.21480(19) 0.0570(10) Uani 1 1 d . . . . .
C41 C 0.4613(3) 0.8331(2) 0.2737(2) 0.0763(12) Uani 1 1 d . . . . .
H41A H 0.4398 0.8599 0.3088 0.114 Uiso 1 1 calc R U . . .
H41B H 0.5368 0.8124 0.2912 0.114 Uiso 1 1 calc R U . . .
H41C H 0.4048 0.7964 0.2584 0.114 Uiso 1 1 calc R U . . .
C42 C 0.4950(3) 0.8377(2) 0.1580(2) 0.0740(12) Uani 1 1 d . . . . .
H42A H 0.4299 0.8081 0.1374 0.111 Uiso 1 1 calc R U . . .
H42B H 0.5619 0.8087 0.1766 0.111 Uiso 1 1 calc R U . . .
H42C H 0.5119 0.8688 0.1243 0.111 Uiso 1 1 calc R U . . .
C43 C 0.5573(3) 0.9389(2) 0.2405(2) 0.0737(12) Uani 1 1 d . . . . .
H43A H 0.5459 0.9583 0.2826 0.088 Uiso 1 1 calc R U . . .
H43B H 0.6341 0.9174 0.2503 0.088 Uiso 1 1 calc R U . . .
C44 C 0.5533(3) 0.9985(2) 0.1905(2) 0.0786(12) Uani 1 1 d . . . . .
H44A H 0.5677 0.9803 0.1486 0.094 Uiso 1 1 calc R U . . .
H44B H 0.6128 1.0333 0.2092 0.094 Uiso 1 1 calc R U . . .
C45 C 0.4329(3) 1.03228(19) 0.1765(2) 0.0739(12) Uani 1 1 d . . . . .
H45A H 0.4295 1.0711 0.1449 0.089 Uiso 1 1 calc R U . . .
H45B H 0.4210 1.0516 0.2185 0.089 Uiso 1 1 calc R U . . .
C46 C 0.3341(3) 0.97995(18) 0.14697(19) 0.0574(10) Uani 1 1 d . . . . .
C47 C 0.3320(4) 0.9603(2) 0.0731(2) 0.0828(13) Uani 1 1 d . . . . .
H47A H 0.4088 0.9463 0.0704 0.124 Uiso 1 1 calc R U . . .
H47B H 0.3073 1.0005 0.0443 0.124 Uiso 1 1 calc R U . . .
H47C H 0.2786 0.9219 0.0586 0.124 Uiso 1 1 calc R U . . .
C48 C 0.2173(3) 1.01415(19) 0.1469(2) 0.0740(12) Uani 1 1 d . . . . .
H48A H 0.1550 0.9844 0.1227 0.111 Uiso 1 1 calc R U . . .
H48B H 0.2122 1.0595 0.1251 0.111 Uiso 1 1 calc R U . . .
H48C H 0.2112 1.0201 0.1928 0.111 Uiso 1 1 calc R U . . .
N1 N -0.0731(2) 0.94649(13) 0.24569(14) 0.0435(7) Uani 1 1 d . . . . .
N2 N -0.0765(2) 1.01390(13) 0.22135(15) 0.0515(8) Uani 1 1 d . . . . .
N3 N 0.1052(2) 0.80324(13) 0.16281(13) 0.0432(7) Uani 1 1 d . . . . .
N4 N 0.3500(2) 0.91934(13) 0.19644(14) 0.0495(7) Uani 1 1 d . . . . .
O1 O 0.17807(18) 0.87708(12) 0.25330(12) 0.0513(6) Uani 1 1 d . . . . .
O2 O 0.26374(18) 0.86615(11) 0.16396(11) 0.0478(6) Uani 1 1 d . . . . .
O3 O -0.0137(3) 0.93194(13) 0.03668(13) 0.0772(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
C2 C1 C7 120.3(3) . . ?
C2 C1 H1 119.9 . . ?
C7 C1 H1 119.9 . . ?
C1 C2 C3 121.3(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C5 C3 C2 117.8(4) . . ?
C5 C3 C4 121.2(4) . . ?
C2 C3 C4 121.0(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 C6 121.4(4) . . ?
C3 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C1 119.7(3) . . ?
C6 C7 N1 119.0(3) . . ?
C1 C7 N1 121.3(3) . . ?
N2 C8 C31 110.9(3) . . ?
N2 C8 C9 119.7(3) . . ?
C31 C8 C9 129.4(3) . . ?
C10 C9 C8 114.4(3) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C15 C10 C11 117.0(3) . . ?
C15 C10 C9 121.8(3) . . ?
C11 C10 C9 121.2(3) . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 121.9(3) . . ?
C14 C15 H15 119.0 . . ?
C10 C15 H15 119.0 . . ?
C21 C16 C17 120.5(4) . . ?
C21 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C20 120.5(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 118.2(3) . . ?
C16 C21 C22 123.0(3) . . ?
C20 C21 C22 118.8(3) . . ?
N3 C22 C21 116.1(3) . . ?
N3 C22 H22A 108.2 . . ?
C21 C22 H22A 108.2 . . ?
N3 C22 H22B 108.2 . . ?
C21 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 C29 118.3(3) . . ?
C24 C23 N3 118.7(3) . . ?
C29 C23 N3 122.9(3) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C28 117.7(3) . . ?
C25 C26 C27 121.4(3) . . ?
C28 C26 C27 120.9(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 C29 122.5(3) . . ?
C26 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C23 118.9(3) . . ?
C28 C29 C30 118.6(3) . . ?
C23 C29 C30 122.3(3) . . ?
N1 C30 C31 106.6(3) . . ?
N1 C30 C29 124.4(3) . . ?
C31 C30 C29 129.0(3) . . ?
C30 C31 C8 105.3(3) . . ?
C30 C31 C32 128.3(3) . . ?
C8 C31 C32 126.4(3) . . ?
O3 C32 C31 120.5(3) . . ?
O3 C32 C33 118.5(3) . . ?
C31 C32 C33 121.1(3) . . ?
C38 C33 C34 118.1(4) . . ?
C38 C33 C32 122.3(4) . . ?
C34 C33 C32 119.5(4) . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.4(5) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.9(5) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C33 120.5(4) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
O1 C39 O2 126.1(3) . . ?
O1 C39 N3 126.1(3) . . ?
O2 C39 N3 107.8(3) . . ?
N4 C40 C41 106.5(3) . . ?
N4 C40 C42 115.8(3) . . ?
C41 C40 C42 109.1(3) . . ?
N4 C40 C43 105.7(3) . . ?
C41 C40 C43 108.4(3) . . ?
C42 C40 C43 111.1(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C40 113.4(3) . . ?
C44 C43 H43A 108.9 . . ?
C40 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C40 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 C45 108.2(3) . . ?
C43 C44 H44A 110.1 . . ?
C45 C44 H44A 110.1 . . ?
C43 C44 H44B 110.1 . . ?
C45 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C44 C45 C46 112.9(3) . . ?
C44 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
N4 C46 C48 106.7(3) . . ?
N4 C46 C45 105.8(3) . . ?
C48 C46 C45 109.2(3) . . ?
N4 C46 C47 115.9(3) . . ?
C48 C46 C47 107.7(3) . . ?
C45 C46 C47 111.4(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C30 N1 N2 111.7(3) . . ?
C30 N1 C7 129.8(3) . . ?
N2 N1 C7 118.5(3) . . ?
C8 N2 N1 105.5(2) . . ?
C39 N3 C23 120.4(3) . . ?
C39 N3 C22 120.8(3) . . ?
C23 N3 C22 118.5(2) . . ?
O2 N4 C40 105.7(2) . . ?
O2 N4 C46 105.3(2) . . ?
C40 N4 C46 119.0(3) . . ?
C39 O2 N4 113.7(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 C2 1.374(5) . ?
C1 C7 1.380(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(5) . ?
C2 H2 0.9300 . ?
C3 C5 1.378(5) . ?
C3 C4 1.528(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.396(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.361(4) . ?
C6 H6 0.9300 . ?
C7 N1 1.430(4) . ?
C8 N2 1.330(4) . ?
C8 C31 1.415(4) . ?
C8 C9 1.502(4) . ?
C9 C10 1.501(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.374(5) . ?
C10 C11 1.376(4) . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.354(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.382(5) . ?
C16 C17 1.382(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.509(4) . ?
C22 N3 1.468(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.388(4) . ?
C23 C29 1.394(4) . ?
C23 N3 1.438(4) . ?
C24 C25 1.384(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(5) . ?
C25 H25 0.9300 . ?
C26 C28 1.385(4) . ?
C26 C27 1.515(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.392(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.480(4) . ?
C30 N1 1.362(4) . ?
C30 C31 1.382(4) . ?
C31 C32 1.473(5) . ?
C32 O3 1.230(4) . ?
C32 C33 1.480(5) . ?
C33 C38 1.385(5) . ?
C33 C34 1.393(5) . ?
C34 C35 1.381(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.362(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 O1 1.206(4) . ?
C39 O2 1.369(4) . ?
C39 N3 1.373(4) . ?
C40 N4 1.501(4) . ?
C40 C41 1.515(5) . ?
C40 C42 1.531(5) . ?
C40 C43 1.538(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.510(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.523(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.535(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 N4 1.506(4) . ?
C46 C48 1.526(5) . ?
C46 C47 1.541(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N1 N2 1.365(3) . ?
N4 O2 1.468(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350117
