#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/18/7151816.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_7151816
loop_
_publ_author_name
'Lin, Po-Tsung'
'Salunke, Deepak B.'
'Chen, Li-Hsun'
'Sun, Chung-Ming'
_publ_section_title
;
 Soluble polymer supported divergent synthesis of tetracyclic
 benzene-fused pyrazino/diazepino indoles: an advanced synthetic
 approach to bioactive scaffolds.
;
_journal_issue                   8
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2925
_journal_page_last               2937
_journal_paper_doi               10.1039/c0ob01126f
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C19 H18 N2 O2'
_chemical_formula_weight         306.35
_chemical_name_common
;
Methyl 6,6-dimethyl-5,6-dihydroindolo(1,2-a)quinoxaline-3-carboxylate
;
_chemical_name_systematic
;
Methyl 6,6-dimethyl-5,6-dihydroindolo[1,2-a]quinoxaline-3-carboxylate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 106.1820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1275(4)
_cell_length_b                   19.1023(7)
_cell_length_c                   8.0831(3)
_cell_measurement_reflns_used    8125
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4047
_cell_measurement_theta_min      2.3498
_cell_volume                     1501.79(10)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13111
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0318
_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)+(0.0719P)²+0.2161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                4461
_reflns_number_total             4539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob01126f.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7151816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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
C1 C 0.3878(2) 0.09805(9) -0.2073(3) 0.0168(4) Uani 1 1 d . . .
C2 C 0.2690(2) 0.09525(9) -0.1312(3) 0.0149(4) Uani 1 1 d . . .
C3 C 0.1499(2) 0.05818(10) -0.1807(3) 0.0181(4) Uani 1 1 d . . .
H3 H 0.1247 0.0262 -0.2743 0.022 Uiso 1 1 calc R . .
C4 C 0.06970(19) 0.07574(9) -0.0673(3) 0.0176(4) Uani 1 1 d . . .
C5 C -0.0622(2) 0.05667(11) -0.0622(3) 0.0214(4) Uani 1 1 d . . .
H5 H -0.1132 0.0228 -0.1405 0.026 Uiso 1 1 calc R . .
C6 C -0.1180(2) 0.08735(11) 0.0574(3) 0.0238(4) Uani 1 1 d . . .
H6 H -0.2076 0.0745 0.0616 0.029 Uiso 1 1 calc R . .
C7 C -0.0435(2) 0.13730(11) 0.1726(3) 0.0229(4) Uani 1 1 d . . .
H7 H -0.0843 0.1584 0.2529 0.027 Uiso 1 1 calc R . .
C8 C 0.0879(2) 0.15662(10) 0.1724(3) 0.0193(4) Uani 1 1 d . . .
H8 H 0.1378 0.1904 0.2518 0.023 Uiso 1 1 calc R . .
C9 C 0.14527(18) 0.12531(9) 0.0530(3) 0.0151(4) Uani 1 1 d . . .
C10 C 0.38148(18) 0.17983(9) 0.0913(2) 0.0150(4) Uani 1 1 d . . .
C11 C 0.40209(19) 0.20956(10) 0.2540(3) 0.0170(4) Uani 1 1 d . . .
H11 H 0.3405 0.1988 0.3200 0.020 Uiso 1 1 calc R . .
C12 C 0.5115(2) 0.25466(10) 0.3208(3) 0.0176(4) Uani 1 1 d . . .
H12 H 0.5223 0.2763 0.4296 0.021 Uiso 1 1 calc R . .
C13 C 0.60566(19) 0.26800(9) 0.2270(3) 0.0158(4) Uani 1 1 d . . .
C14 C 0.58924(19) 0.23632(9) 0.0681(3) 0.0161(4) Uani 1 1 d . . .
H14 H 0.6560 0.2439 0.0074 0.019 Uiso 1 1 calc R . .
C15 C 0.47624(19) 0.19356(9) -0.0039(2) 0.0153(4) Uani 1 1 d . . .
C16 C 0.4933(2) 0.04064(10) -0.1298(3) 0.0227(4) Uani 1 1 d . . .
H16A H 0.5729 0.0453 -0.1754 0.034 Uiso 1 1 calc R . .
H16B H 0.4510 -0.0055 -0.1603 0.034 Uiso 1 1 calc R . .
H16C H 0.5231 0.0455 -0.0041 0.034 Uiso 1 1 calc R . .
C17 C 0.3378(2) 0.09004(10) -0.4024(3) 0.0213(4) Uani 1 1 d . . .
H17A H 0.2689 0.1261 -0.4503 0.032 Uiso 1 1 calc R . .
H17B H 0.2967 0.0436 -0.4312 0.032 Uiso 1 1 calc R . .
H17C H 0.4157 0.0953 -0.4511 0.032 Uiso 1 1 calc R . .
C18 C 0.72531(19) 0.31510(9) 0.2916(3) 0.0160(4) Uani 1 1 d . . .
C19 C 0.8347(2) 0.39617(10) 0.5038(3) 0.0199(4) Uani 1 1 d . . .
H19A H 0.9212 0.3700 0.5297 0.030 Uiso 1 1 calc R . .
H19B H 0.8246 0.4178 0.6096 0.030 Uiso 1 1 calc R . .
H19C H 0.8353 0.4327 0.4189 0.030 Uiso 1 1 calc R . .
C20 C 0.13761(19) 0.40751(9) 1.1691(2) 0.0151(4) Uani 1 1 d . . .
C21 C 0.2566(2) 0.41095(9) 1.0919(2) 0.0150(4) Uani 1 1 d . . .
C22 C 0.37511(19) 0.44810(10) 1.1436(2) 0.0164(4) Uani 1 1 d . . .
H22 H 0.3996 0.4802 1.2368 0.020 Uiso 1 1 calc R . .
C23 C 0.45657(19) 0.42957(9) 1.0304(3) 0.0156(4) Uani 1 1 d . . .
C24 C 0.5870(2) 0.45101(9) 1.0229(3) 0.0186(4) Uani 1 1 d . . .
H24 H 0.6396 0.4830 1.1054 0.022 Uiso 1 1 calc R . .
C25 C 0.63802(19) 0.42502(10) 0.8939(3) 0.0176(4) Uani 1 1 d . . .
H25 H 0.7271 0.4385 0.8891 0.021 Uiso 1 1 calc R . .
C26 C 0.5600(2) 0.37896(10) 0.7701(3) 0.0179(4) Uani 1 1 d . . .
H26 H 0.5966 0.3626 0.6810 0.021 Uiso 1 1 calc R . .
C27 C 0.4307(2) 0.35670(9) 0.7742(3) 0.0168(4) Uani 1 1 d . . .
H27 H 0.3779 0.3259 0.6888 0.020 Uiso 1 1 calc R . .
C28 C 0.38068(19) 0.38115(9) 0.9085(3) 0.0142(4) Uani 1 1 d . . .
C29 C 0.14765(19) 0.32324(9) 0.8753(2) 0.0138(4) Uani 1 1 d . . .
C30 C 0.15648(19) 0.27044(9) 0.7600(2) 0.0158(4) Uani 1 1 d . . .
H30 H 0.2404 0.2632 0.7316 0.019 Uiso 1 1 calc R . .
C31 C 0.04423(19) 0.22841(9) 0.6865(3) 0.0153(4) Uani 1 1 d . . .
H31 H 0.0502 0.1937 0.6048 0.018 Uiso 1 1 calc R . .
C32 C -0.07762(19) 0.23700(10) 0.7322(2) 0.0151(4) Uani 1 1 d . . .
C33 C -0.08485(19) 0.28789(9) 0.8531(3) 0.0154(4) Uani 1 1 d . . .
H33 H -0.1667 0.2925 0.8877 0.018 Uiso 1 1 calc R . .
C34 C 0.02533(19) 0.33186(9) 0.9237(2) 0.0146(4) Uani 1 1 d . . .
C35 C 0.1713(2) 0.35502(11) 1.3186(3) 0.0232(4) Uani 1 1 d . . .
H35A H 0.0921 0.3505 1.3650 0.035 Uiso 1 1 calc R . .
H35B H 0.2510 0.3717 1.4094 0.035 Uiso 1 1 calc R . .
H35C H 0.1925 0.3094 1.2770 0.035 Uiso 1 1 calc R . .
C36 C 0.1099(2) 0.47969(10) 1.2337(3) 0.0211(4) Uani 1 1 d . . .
H36A H 0.0979 0.5139 1.1402 0.032 Uiso 1 1 calc R . .
H36B H 0.1879 0.4936 1.3303 0.032 Uiso 1 1 calc R . .
H36C H 0.0263 0.4779 1.2719 0.032 Uiso 1 1 calc R . .
C37 C -0.19869(19) 0.19177(10) 0.6609(3) 0.0162(4) Uani 1 1 d . . .
C38 C -0.2892(2) 0.10039(10) 0.4675(3) 0.0233(5) Uani 1 1 d . . .
H38A H -0.3027 0.0701 0.5592 0.035 Uiso 1 1 calc R . .
H38B H -0.2660 0.0717 0.3790 0.035 Uiso 1 1 calc R . .
H38C H -0.3740 0.1265 0.4157 0.035 Uiso 1 1 calc R . .
N1 N 0.45051(17) 0.16783(8) -0.1709(2) 0.0166(3) Uani 1 1 d . . .
H1 H 0.4711 0.1925 -0.2522 0.020 Uiso 1 1 calc R . .
N2 N 0.27021(16) 0.13552(8) 0.0136(2) 0.0147(3) Uani 1 1 d . . .
N3 N 0.01362(16) 0.38633(8) 1.0335(2) 0.0160(3) Uani 1 1 d . . .
H3A H -0.0656 0.4075 1.0223 0.019 Uiso 1 1 calc R . .
N4 N 0.25735(16) 0.36897(8) 0.9505(2) 0.0140(3) Uani 1 1 d . . .
O1 O 0.81708(15) 0.32235(7) 0.2243(2) 0.0228(3) Uani 1 1 d . . .
O2 O 0.72189(14) 0.34946(7) 0.43553(18) 0.0198(3) Uani 1 1 d . . .
O3 O -0.30332(14) 0.19294(7) 0.70460(19) 0.0212(3) Uani 1 1 d . . .
O4 O -0.17915(14) 0.14866(7) 0.53844(19) 0.0199(3) 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 C2 107.57(15) . . ?
N1 C1 C17 107.38(16) . . ?
C2 C1 C17 110.41(16) . . ?
N1 C1 C16 110.64(16) . . ?
C2 C1 C16 110.69(15) . . ?
C17 C1 C16 110.07(16) . . ?
C3 C2 N2 109.47(17) . . ?
C3 C2 C1 130.25(18) . . ?
N2 C2 C1 120.28(16) . . ?
C2 C3 C4 107.83(18) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
C5 C4 C9 119.45(19) . . ?
C5 C4 C3 132.82(19) . . ?
C9 C4 C3 107.62(17) . . ?
C6 C5 C4 119.46(19) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.46(19) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 121.5(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 118.32(19) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C8 C9 N2 132.49(18) . . ?
C8 C9 C4 120.79(17) . . ?
N2 C9 C4 106.59(17) . . ?
C11 C10 N2 123.79(17) . . ?
C11 C10 C15 119.52(16) . . ?
N2 C10 C15 116.69(17) . . ?
C12 C11 C10 120.89(18) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.53(18) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.96(17) . . ?
C14 C13 C18 117.79(17) . . ?
C12 C13 C18 122.25(18) . . ?
C13 C14 C15 120.97(18) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
N1 C15 C14 121.45(17) . . ?
N1 C15 C10 119.42(16) . . ?
C14 C15 C10 119.01(17) . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 O2 122.82(17) . . ?
O1 C18 C13 124.52(18) . . ?
O2 C18 C13 112.66(16) . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 108.56(15) . . ?
N3 C20 C36 107.59(15) . . ?
C21 C20 C36 110.28(16) . . ?
N3 C20 C35 111.26(16) . . ?
C21 C20 C35 109.09(16) . . ?
C36 C20 C35 110.02(17) . . ?
C22 C21 N4 110.23(17) . . ?
C22 C21 C20 129.60(17) . . ?
N4 C21 C20 120.09(16) . . ?
C21 C22 C23 106.92(16) . . ?
C21 C22 H22 126.5 . . ?
C23 C22 H22 126.5 . . ?
C24 C23 C28 119.87(18) . . ?
C24 C23 C22 132.19(18) . . ?
C28 C23 C22 107.94(16) . . ?
C25 C24 C23 118.95(18) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.77(18) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 121.62(19) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 117.71(18) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C27 C28 N4 132.21(18) . . ?
C27 C28 C23 120.99(18) . . ?
N4 C28 C23 106.75(16) . . ?
C30 C29 C34 119.72(17) . . ?
C30 C29 N4 123.15(17) . . ?
C34 C29 N4 117.12(16) . . ?
C31 C30 C29 120.62(17) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.03(17) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 119.43(17) . . ?
C31 C32 C37 121.82(17) . . ?
C33 C32 C37 118.71(17) . . ?
C34 C33 C32 121.16(17) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 N3 120.86(17) . . ?
C33 C34 C29 118.95(16) . . ?
N3 C34 C29 120.09(16) . . ?
C20 C35 H35A 109.5 . . ?
C20 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C20 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C36 H36A 109.5 . . ?
C20 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C20 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 O4 123.25(18) . . ?
O3 C37 C32 125.11(18) . . ?
O4 C37 C32 111.64(16) . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C15 N1 C1 117.91(16) . . ?
C15 N1 H1 121.0 . . ?
C1 N1 H1 121.0 . . ?
C2 N2 C9 108.44(15) . . ?
C2 N2 C10 121.54(16) . . ?
C9 N2 C10 129.96(16) . . ?
C34 N3 C20 118.16(15) . . ?
C34 N3 H3A 120.9 . . ?
C20 N3 H3A 120.9 . . ?
C21 N4 C28 108.12(15) . . ?
C21 N4 C29 121.61(16) . . ?
C28 N4 C29 130.26(16) . . ?
C18 O2 C19 115.29(15) . . ?
C37 O4 C38 115.47(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 N1 1.471(2) . ?
C1 C2 1.497(3) . ?
C1 C17 1.523(3) . ?
C1 C16 1.538(3) . ?
C2 C3 1.359(3) . ?
C2 N2 1.398(3) . ?
C3 C4 1.425(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 C9 1.419(3) . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.402(2) . ?
C10 C11 1.394(3) . ?
C10 N2 1.409(2) . ?
C10 C15 1.412(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 C18 1.483(3) . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 N1 1.392(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O1 1.208(2) . ?
C18 O2 1.345(2) . ?
C19 O2 1.433(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N3 1.474(2) . ?
C20 C21 1.505(3) . ?
C20 C36 1.528(3) . ?
C20 C35 1.534(3) . ?
C21 C22 1.356(3) . ?
C21 N4 1.398(2) . ?
C22 C23 1.437(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(3) . ?
C23 C28 1.412(3) . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(3) . ?
C27 H27 0.9500 . ?
C28 N4 1.402(2) . ?
C29 C30 1.393(3) . ?
C29 C34 1.409(3) . ?
C29 N4 1.411(2) . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(3) . ?
C32 C37 1.479(2) . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 N3 1.394(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O3 1.207(2) . ?
C37 O4 1.344(2) . ?
C38 O4 1.437(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1 H1 0.8800 . ?
N3 H3A 0.8800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26995934
2 PubChem 139190639
