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#$Date: 2025-08-19 23:06:29 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/43/4024364.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_4024364
loop_
_publ_author_name
'Leo A. Paquette'
'Robert D. Dura'
'Isabelle Modolo'
_publ_contact_author_address
;
Department of Chemistry
Ohio State University
Columbus, OH 43210
;
_publ_contact_author_name        'Paquette, Leo'
_publ_section_title
;
Contrasting Responses of Pyrido[2,1-a]isoindol-6-ones and Their Sultam
Counterparts to Photochemical Activation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1982
_journal_page_last               1987
_journal_paper_doi               10.1021/jo802476c
_journal_volume                  74
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H22 N2 O5'
_chemical_formula_sum            'C26 H22 N2 O5'
_chemical_formula_weight         442.46
_chemical_name_common            'Paquette 1597'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2008-11-07T13:53:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.5577(3)
_cell_length_b                   27.3903(3)
_cell_length_c                   12.1987(1)
_cell_measurement_reflns_used    2672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     8539.49(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.519599E-1
_diffrn_orient_matrix_UB_12      0.16733E-2
_diffrn_orient_matrix_UB_13      0.281953E-1
_diffrn_orient_matrix_UB_21      0.630621E-1
_diffrn_orient_matrix_UB_22      -0.26952E-2
_diffrn_orient_matrix_UB_23      0.231904E-1
_diffrn_orient_matrix_UB_31      0.65876E-2
_diffrn_orient_matrix_UB_32      0.389983E-1
_diffrn_orient_matrix_UB_33      0.3929E-3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27307
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0501P)²+2.0955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                3886
_reflns_number_total             4791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802476c_si_003.cif
_cod_data_source_block           Paquette1597
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               4024364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'
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 0.32256(6) 0.38670(6) 0.43741(14) 0.0481(4) Uani 1 1 d . . .
C2 C 0.37461(7) 0.39194(8) 0.46815(16) 0.0619(5) Uani 1 1 d . . .
H2 H 0.391 0.3688 0.512 0.074 Uiso 1 1 calc R . .
C3 C 0.40126(7) 0.43261(9) 0.43157(19) 0.0676(6) Uani 1 1 d . . .
H3 H 0.4362 0.4369 0.4504 0.081 Uiso 1 1 calc R . .
C4 C 0.37651(7) 0.46698(8) 0.36747(17) 0.0618(5) Uani 1 1 d . . .
H4 H 0.3952 0.4941 0.3437 0.074 Uiso 1 1 calc R . .
C5 C 0.32463(7) 0.46206(6) 0.33770(15) 0.0501(4) Uani 1 1 d . . .
H5 H 0.3084 0.4854 0.294 0.06 Uiso 1 1 calc R . .
C6 C 0.29720(6) 0.42148(6) 0.37438(13) 0.0420(3) Uani 1 1 d . . .
C7 C 0.24169(6) 0.40544(5) 0.34807(12) 0.0384(3) Uani 1 1 d . . .
C8 C 0.28659(7) 0.34657(6) 0.46256(14) 0.0514(4) Uani 1 1 d . . .
C9 C 0.23739(8) 0.39449(6) 0.22496(13) 0.0515(4) Uani 1 1 d . . .
H9A H 0.265 0.3727 0.2037 0.077 Uiso 1 1 calc R . .
H9B H 0.2404 0.4244 0.1843 0.077 Uiso 1 1 calc R . .
H9C H 0.2042 0.3796 0.2099 0.077 Uiso 1 1 calc R . .
C10 C 0.19819(8) 0.32607(7) 0.40471(16) 0.0545(4) Uani 1 1 d . . .
H10 H 0.2076(7) 0.2960(8) 0.4396(18) 0.063(6) Uiso 1 1 d . . .
C11 C 0.19600(6) 0.43975(5) 0.38118(12) 0.0369(3) Uani 1 1 d . . .
H11 H 0.1655 0.4254 0.3447 0.044 Uiso 1 1 calc R . .
C12 C 0.17913(6) 0.44293(5) 0.50361(12) 0.0386(3) Uani 1 1 d . . .
H12 H 0.1519 0.4182 0.5145 0.046 Uiso 1 1 calc R . .
C13 C 0.21925(7) 0.43512(6) 0.59216(15) 0.0493(4) Uani 1 1 d . . .
H13 H 0.2522(10) 0.4231(8) 0.573(2) 0.078(7) Uiso 1 1 d . . .
C14 C 0.19926(6) 0.49190(5) 0.33241(14) 0.0400(3) Uani 1 1 d . . .
H14 H 0.2177 0.4916 0.2619 0.048 Uiso 1 1 calc R . .
C15 C 0.22357(6) 0.52901(6) 0.41020(15) 0.0468(4) Uani 1 1 d . . .
H15 H 0.2364 0.5596 0.3785 0.056 Uiso 1 1 calc R . .
C16 C 0.19511(6) 0.53192(6) 0.51287(16) 0.0510(4) Uani 1 1 d . . .
H16 H 0.189 0.564 0.546 0.061 Uiso 1 1 calc R . .
C17 C 0.15272(6) 0.49344(6) 0.52000(15) 0.0449(4) Uani 1 1 d . . .
H17 H 0.1342 0.4951 0.5903 0.054 Uiso 1 1 calc R . .
C18 C 0.07247(6) 0.47375(6) 0.41896(17) 0.0502(4) Uani 1 1 d . . .
C19 C 0.06475(7) 0.46333(6) 0.30052(17) 0.0538(4) Uani 1 1 d . . .
C20 C 0.02505(8) 0.43761(7) 0.2487(2) 0.0699(6) Uani 1 1 d . . .
H20 H -0.0035 0.4258 0.2878 0.084 Uiso 1 1 calc R . .
C21 C 0.02937(10) 0.43010(8) 0.1375(2) 0.0841(8) Uani 1 1 d . . .
H21 H 0.0032 0.4131 0.1008 0.101 Uiso 1 1 calc R . .
C22 C 0.07202(11) 0.44746(8) 0.0793(2) 0.0813(7) Uani 1 1 d . . .
H22 H 0.0743 0.4415 0.0044 0.098 Uiso 1 1 calc R . .
C23 C 0.11106(9) 0.47338(7) 0.13087(17) 0.0659(5) Uani 1 1 d . . .
H23 H 0.1394 0.4854 0.0914 0.079 Uiso 1 1 calc R . .
C24 C 0.10718(7) 0.48115(6) 0.24284(15) 0.0494(4) Uani 1 1 d . . .
C25 C 0.14225(6) 0.51009(6) 0.31816(14) 0.0450(4) Uani 1 1 d . . .
C26 C 0.13916(7) 0.56435(6) 0.28433(19) 0.0613(5) Uani 1 1 d . . .
H26A H 0.1032 0.5737 0.276 0.092 Uiso 1 1 calc R . .
H26B H 0.1572 0.5689 0.2161 0.092 Uiso 1 1 calc R . .
H26C H 0.1552 0.5842 0.3399 0.092 Uiso 1 1 calc R . .
N1 N 0.23916(5) 0.35871(4) 0.41100(11) 0.0435(3) Uani 1 1 d . . .
N2 N 0.11662(5) 0.50193(5) 0.42681(12) 0.0448(3) Uani 1 1 d . . .
O1 O 0.29337(6) 0.31056(5) 0.51863(13) 0.0743(4) Uani 1 1 d . . .
O2 O 0.15672(6) 0.33508(5) 0.36420(13) 0.0690(4) Uani 1 1 d . . .
O3 O 0.21105(5) 0.44173(5) 0.68727(11) 0.0648(4) Uani 1 1 d . . .
O4 O 0.24776(5) 0.51229(4) 0.51154(12) 0.0587(3) Uani 1 1 d . . .
O5 O 0.04747(5) 0.45819(5) 0.49710(13) 0.0687(4) 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 0 '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 0.006 '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 121.78(18) . . ?
C6 C1 C8 109.79(15) . . ?
C2 C1 C8 128.43(17) . . ?
C3 C2 C1 117.95(19) . . ?
C3 C2 H2 121 . . ?
C1 C2 H2 121 . . ?
C4 C3 C2 120.58(19) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.54(19) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.57(17) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C5 119.55(15) . . ?
C1 C6 C7 110.81(14) . . ?
C5 C6 C7 129.42(15) . . ?
N1 C7 C6 100.35(12) . . ?
N1 C7 C9 109.39(12) . . ?
C6 C7 C9 109.27(13) . . ?
N1 C7 C11 110.63(12) . . ?
C6 C7 C11 118.19(12) . . ?
C9 C7 C11 108.60(13) . . ?
O1 C8 N1 124.61(18) . . ?
O1 C8 C1 129.68(18) . . ?
N1 C8 C1 105.66(13) . . ?
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 . . ?
O2 C10 N1 124.23(17) . . ?
O2 C10 H10 125.7(12) . . ?
N1 C10 H10 110.0(12) . . ?
C14 C11 C7 114.68(12) . . ?
C14 C11 C12 109.37(12) . . ?
C7 C11 C12 119.46(12) . . ?
C14 C11 H11 103.8 . . ?
C7 C11 H11 103.8 . . ?
C12 C11 H11 103.8 . . ?
C13 C12 C17 109.30(13) . . ?
C13 C12 C11 119.47(13) . . ?
C17 C12 C11 107.08(12) . . ?
C13 C12 H12 106.8 . . ?
C17 C12 H12 106.8 . . ?
C11 C12 H12 106.8 . . ?
O3 C13 C12 123.84(18) . . ?
O3 C13 H13 117.2(15) . . ?
C12 C13 H13 118.9(15) . . ?
C15 C14 C11 113.45(13) . . ?
C15 C14 C25 103.81(12) . . ?
C11 C14 C25 106.79(11) . . ?
C15 C14 H14 110.8 . . ?
C11 C14 H14 110.8 . . ?
C25 C14 H14 110.8 . . ?
C16 C15 O4 59.82(11) . . ?
C16 C15 C14 111.72(13) . . ?
O4 C15 C14 119.49(13) . . ?
C16 C15 H15 117.5 . . ?
O4 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
O4 C16 C15 60.28(11) . . ?
O4 C16 C17 113.99(13) . . ?
C15 C16 C17 111.72(15) . . ?
O4 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
N2 C17 C16 106.98(14) . . ?
N2 C17 C12 108.16(13) . . ?
C16 C17 C12 107.58(12) . . ?
N2 C17 H17 111.3 . . ?
C16 C17 H17 111.3 . . ?
C12 C17 H17 111.3 . . ?
O5 C18 N2 124.85(18) . . ?
O5 C18 C19 128.39(16) . . ?
N2 C18 C19 106.58(15) . . ?
C24 C19 C20 121.4(2) . . ?
C24 C19 C18 108.85(15) . . ?
C20 C19 C18 129.62(18) . . ?
C21 C20 C19 117.8(2) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C20 C21 C22 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 118.5(2) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C19 C24 C23 120.25(19) . . ?
C19 C24 C25 109.98(16) . . ?
C23 C24 C25 129.68(18) . . ?
N2 C25 C24 101.60(13) . . ?
N2 C25 C26 111.01(14) . . ?
C24 C25 C26 108.22(14) . . ?
N2 C25 C14 105.32(13) . . ?
C24 C25 C14 117.25(14) . . ?
C26 C25 C14 112.79(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 N1 C8 121.77(14) . . ?
C10 N1 C7 124.04(14) . . ?
C8 N1 C7 113.27(13) . . ?
C18 N2 C17 118.54(14) . . ?
C18 N2 C25 112.52(14) . . ?
C17 N2 C25 115.51(12) . . ?
C16 O4 C15 59.90(11) . . ?
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 1.385(2) . ?
C1 C2 1.390(3) . ?
C1 C8 1.465(3) . ?
C2 C3 1.380(3) . ?
C2 H2 0.93 . ?
C3 C4 1.378(3) . ?
C3 H3 0.93 . ?
C4 C5 1.382(3) . ?
C4 H4 0.93 . ?
C5 C6 1.388(2) . ?
C5 H5 0.93 . ?
C6 C7 1.519(2) . ?
C7 N1 1.4941(19) . ?
C7 C9 1.535(2) . ?
C7 C11 1.552(2) . ?
C8 O1 1.213(2) . ?
C8 N1 1.406(2) . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 O2 1.195(2) . ?
C10 N1 1.379(2) . ?
C10 H10 0.96(2) . ?
C11 C14 1.549(2) . ?
C11 C12 1.557(2) . ?
C11 H11 0.98 . ?
C12 C13 1.505(2) . ?
C12 C17 1.552(2) . ?
C12 H12 0.98 . ?
C13 O3 1.193(2) . ?
C13 H13 0.94(3) . ?
C14 C15 1.523(2) . ?
C14 C25 1.550(2) . ?
C14 H14 0.98 . ?
C15 C16 1.451(3) . ?
C15 O4 1.456(2) . ?
C15 H15 0.98 . ?
C16 O4 1.4494(19) . ?
C16 C17 1.514(2) . ?
C16 H16 0.98 . ?
C17 N2 1.482(2) . ?
C17 H17 0.98 . ?
C18 O5 1.224(2) . ?
C18 N2 1.370(2) . ?
C18 C19 1.486(3) . ?
C19 C24 1.382(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.376(4) . ?
C20 H20 0.93 . ?
C21 C22 1.385(4) . ?
C21 H21 0.93 . ?
C22 C23 1.377(3) . ?
C22 H22 0.93 . ?
C23 C24 1.386(3) . ?
C23 H23 0.93 . ?
C24 C25 1.509(2) . ?
C25 N2 1.495(2) . ?
C25 C26 1.544(2) . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.6(3) . . . . ?
C8 C1 C2 C3 178.07(18) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C2 C1 C6 C5 2.0(2) . . . . ?
C8 C1 C6 C5 -177.72(15) . . . . ?
C2 C1 C6 C7 177.14(15) . . . . ?
C8 C1 C6 C7 -2.61(18) . . . . ?
C4 C5 C6 C1 -1.4(2) . . . . ?
C4 C5 C6 C7 -175.44(15) . . . . ?
C1 C6 C7 N1 3.33(16) . . . . ?
C5 C6 C7 N1 177.83(15) . . . . ?
C1 C6 C7 C9 -111.60(15) . . . . ?
C5 C6 C7 C9 62.9(2) . . . . ?
C1 C6 C7 C11 123.61(14) . . . . ?
C5 C6 C7 C11 -61.9(2) . . . . ?
C6 C1 C8 O1 -176.87(18) . . . . ?
C2 C1 C8 O1 3.4(3) . . . . ?
C6 C1 C8 N1 0.61(18) . . . . ?
C2 C1 C8 N1 -179.11(16) . . . . ?
N1 C7 C11 C14 172.08(12) . . . . ?
C6 C7 C11 C14 57.27(18) . . . . ?
C9 C7 C11 C14 -67.85(16) . . . . ?
N1 C7 C11 C12 39.34(18) . . . . ?
C6 C7 C11 C12 -75.47(17) . . . . ?
C9 C7 C11 C12 159.41(13) . . . . ?
C14 C11 C12 C13 -104.58(15) . . . . ?
C7 C11 C12 C13 30.4(2) . . . . ?
C14 C11 C12 C17 20.23(15) . . . . ?
C7 C11 C12 C17 155.21(13) . . . . ?
C17 C12 C13 O3 48.3(2) . . . . ?
C11 C12 C13 O3 172.08(16) . . . . ?
C7 C11 C14 C15 -96.41(16) . . . . ?
C12 C11 C14 C15 40.92(16) . . . . ?
C7 C11 C14 C25 149.84(13) . . . . ?
C12 C11 C14 C25 -72.83(15) . . . . ?
C11 C14 C15 C16 -57.73(17) . . . . ?
C25 C14 C15 C16 57.80(16) . . . . ?
C11 C14 C15 O4 8.9(2) . . . . ?
C25 C14 C15 O4 124.44(14) . . . . ?
C14 C15 C16 O4 112.41(14) . . . . ?
O4 C15 C16 C17 -106.06(15) . . . . ?
C14 C15 C16 C17 6.36(19) . . . . ?
O4 C16 C17 N2 -125.61(15) . . . . ?
C15 C16 C17 N2 -59.62(17) . . . . ?
O4 C16 C17 C12 -9.6(2) . . . . ?
C15 C16 C17 C12 56.40(18) . . . . ?
C13 C12 C17 N2 175.42(13) . . . . ?
C11 C12 C17 N2 44.66(15) . . . . ?
C13 C12 C17 C16 60.19(17) . . . . ?
C11 C12 C17 C16 -70.58(16) . . . . ?
O5 C18 C19 C24 -169.13(17) . . . . ?
N2 C18 C19 C24 6.15(19) . . . . ?
O5 C18 C19 C20 6.8(3) . . . . ?
N2 C18 C19 C20 -177.92(17) . . . . ?
C24 C19 C20 C21 0.4(3) . . . . ?
C18 C19 C20 C21 -175.14(19) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C20 C19 C24 C23 -0.3(3) . . . . ?
C18 C19 C24 C23 176.03(16) . . . . ?
C20 C19 C24 C25 176.49(16) . . . . ?
C18 C19 C24 C25 -7.18(19) . . . . ?
C22 C23 C24 C19 -0.3(3) . . . . ?
C22 C23 C24 C25 -176.43(18) . . . . ?
C19 C24 C25 N2 5.30(17) . . . . ?
C23 C24 C25 N2 -178.30(17) . . . . ?
C19 C24 C25 C26 -111.63(16) . . . . ?
C23 C24 C25 C26 64.8(2) . . . . ?
C19 C24 C25 C14 119.45(16) . . . . ?
C23 C24 C25 C14 -64.1(2) . . . . ?
C15 C14 C25 N2 -68.92(14) . . . . ?
C11 C14 C25 N2 51.23(15) . . . . ?
C15 C14 C25 C24 179.02(14) . . . . ?
C11 C14 C25 C24 -60.83(18) . . . . ?
C15 C14 C25 C26 52.30(18) . . . . ?
C11 C14 C25 C26 172.45(15) . . . . ?
O2 C10 N1 C8 178.07(19) . . . . ?
O2 C10 N1 C7 -13.6(3) . . . . ?
O1 C8 N1 C10 -11.2(3) . . . . ?
C1 C8 N1 C10 171.15(15) . . . . ?
O1 C8 N1 C7 179.32(17) . . . . ?
C1 C8 N1 C7 1.67(17) . . . . ?
C6 C7 N1 C10 -172.21(14) . . . . ?
C9 C7 N1 C10 -57.38(19) . . . . ?
C11 C7 N1 C10 62.21(19) . . . . ?
C6 C7 N1 C8 -3.02(15) . . . . ?
C9 C7 N1 C8 111.82(15) . . . . ?
C11 C7 N1 C8 -128.60(14) . . . . ?
O5 C18 N2 C17 33.7(2) . . . . ?
C19 C18 N2 C17 -141.81(14) . . . . ?
O5 C18 N2 C25 172.80(16) . . . . ?
C19 C18 N2 C25 -2.69(17) . . . . ?
C16 C17 N2 C18 -175.56(14) . . . . ?
C12 C17 N2 C18 68.81(18) . . . . ?
C16 C17 N2 C25 46.49(17) . . . . ?
C12 C17 N2 C25 -69.14(16) . . . . ?
C24 C25 N2 C18 -1.38(16) . . . . ?
C26 C25 N2 C18 113.50(15) . . . . ?
C14 C25 N2 C18 -124.12(14) . . . . ?
C24 C25 N2 C17 139.05(13) . . . . ?
C26 C25 N2 C17 -106.07(16) . . . . ?
C14 C25 N2 C17 16.31(17) . . . . ?
C17 C16 O4 C15 102.26(17) . . . . ?
C14 C15 O4 C16 -99.38(16) . . . . ?
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1 PubChem 102474346
