#------------------------------------------------------------------------------
#$Date: 2020-11-06 23:32:35 +0200 (Fri, 06 Nov 2020) $
#$Revision: 259009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/94/1559479.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_1559479
loop_
_publ_author_name
'Kranjc, Krištof'
'Juranovič, Amadej'
'Kočevar, Marijan'
'Perdih, Franc'
_publ_section_title
;
 Supramolecular Diversity of Oxabicyclo[2.2.2]octenes Formed between
 Substituted 2H-Pyran-2-ones and Vinyl-Moiety-Containing Dienophiles
;
_journal_issue                   10
_journal_name_full               Symmetry
_journal_page_first              1714
_journal_paper_doi               10.3390/sym12101714
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C26 H24 N2 O5'
_chemical_formula_sum            'C26 H24 N2 O5'
_chemical_formula_weight         444.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.763(2)
_cell_angle_beta                 93.341(2)
_cell_angle_gamma                106.199(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2483(3)
_cell_length_b                   11.4819(3)
_cell_length_c                   12.1508(3)
_cell_measurement_reflns_used    5049
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1122.23(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows version 2.02 (Farrugia, 2008)'
_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_area_resol_mean 0.055
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector diffractometer
;
_diffrn_measurement_method       '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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8995
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0535
_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)+(0.0664P)²+0.4120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                3735
_reflns_number_total             5103
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            exo-3f.cif
_cod_data_source_block           exo-3f
_cod_original_cell_volume        1122.23(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1559479
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.67257(16) 0.51100(14) 0.85923(12) 0.0428(3) Uani 1 1 d . . .
H1 H 0.6540 0.5173 0.9295 0.064 Uiso 1 1 calc R . .
N2 N 0.4726(2) 0.62625(15) 0.77666(13) 0.0500(4) Uani 1 1 d . . .
O1 O 0.41650(15) 0.35663(13) 0.89506(10) 0.0472(3) Uani 1 1 d . . .
O2 O 0.30326(13) 0.26566(12) 0.70207(10) 0.0414(3) Uani 1 1 d . . .
O3 O 0.85339(19) 0.57056(17) 0.75612(13) 0.0760(5) Uani 1 1 d . . .
O4 O 0.6613(3) 0.76747(16) 0.73144(19) 0.0930(6) Uani 1 1 d . . .
O5 O 0.39590(16) 0.01944(13) 0.40729(12) 0.0569(4) Uani 1 1 d . . .
C1 C 0.41982(19) 0.34825(15) 0.79328(14) 0.0361(3) Uani 1 1 d . . .
C2 C 0.55255(18) 0.42616(15) 0.75487(13) 0.0360(3) Uani 1 1 d . . .
C3 C 0.4917(2) 0.50477(16) 0.69099(14) 0.0429(4) Uani 1 1 d . . .
H3 H 0.5697 0.5312 0.6462 0.051 Uiso 1 1 calc R . .
C4 C 0.3471(2) 0.40649(18) 0.59652(16) 0.0493(4) Uani 1 1 d . . .
H4A H 0.2581 0.4303 0.6226 0.059 Uiso 1 1 calc R . .
H4B H 0.3556 0.4117 0.5193 0.059 Uiso 1 1 calc R . .
C5 C 0.3266(2) 0.26379(17) 0.58110(14) 0.0406(4) Uani 1 1 d . . .
C6 C 0.47827(19) 0.23875(16) 0.56077(13) 0.0373(4) Uani 1 1 d . . .
C7 C 0.59338(19) 0.32118(16) 0.65310(13) 0.0373(4) Uani 1 1 d . . .
H7 H 0.6914 0.3147 0.6549 0.045 Uiso 1 1 calc R . .
C8 C 0.8131(2) 0.58136(19) 0.85248(16) 0.0524(5) Uani 1 1 d . . .
C9 C 0.9153(2) 0.6709(2) 0.9735(2) 0.0662(7) Uani 1 1 d . . .
C10 C 0.9961(3) 0.8013(3) 0.9959(3) 0.1164(14) Uani 1 1 d . . .
H10 H 0.9872 0.8325 0.9366 0.140 Uiso 1 1 calc R . .
C11 C 1.0912(5) 0.8852(5) 1.1086(5) 0.176(3) Uani 1 1 d . . .
H11 H 1.1464 0.9731 1.1250 0.212 Uiso 1 1 calc R . .
C12 C 1.1030(4) 0.8384(7) 1.1945(5) 0.186(4) Uani 1 1 d . . .
H12 H 1.1663 0.8959 1.2694 0.223 Uiso 1 1 calc R . .
C13 C 1.0232(4) 0.7066(6) 1.1742(3) 0.141(2) Uani 1 1 d . . .
H13 H 1.0340 0.6754 1.2333 0.170 Uiso 1 1 calc R . .
C14 C 0.9280(3) 0.6251(4) 1.0629(2) 0.0884(9) Uani 1 1 d . . .
H14 H 0.8712 0.5377 1.0473 0.106 Uiso 1 1 calc R . .
C15 C 0.5652(3) 0.7483(2) 0.7921(2) 0.0625(6) Uani 1 1 d . . .
C16 C 0.5239(4) 0.8524(2) 0.8933(2) 0.0850(8) Uani 1 1 d . . .
H16A H 0.6111 0.9062 0.9595 0.102 Uiso 1 1 calc R . .
H16B H 0.4919 0.9109 0.8645 0.102 Uiso 1 1 calc R . .
C17 C 0.3971(4) 0.7790(3) 0.9340(3) 0.0953(10) Uani 1 1 d . . .
H17A H 0.3070 0.8040 0.9237 0.114 Uiso 1 1 calc R . .
H17B H 0.4259 0.8002 1.0193 0.114 Uiso 1 1 calc R . .
C18 C 0.3631(3) 0.6316(2) 0.85827(19) 0.0600(5) Uani 1 1 d . . .
H18A H 0.3779 0.5866 0.9090 0.072 Uiso 1 1 calc R . .
H18B H 0.2587 0.5903 0.8130 0.072 Uiso 1 1 calc R . .
C19 C 0.1822(2) 0.1622(2) 0.49472(17) 0.0565(5) Uani 1 1 d . . .
H19A H 0.1682 0.0774 0.4976 0.085 Uiso 1 1 calc R . .
H19B H 0.1902 0.1534 0.4137 0.085 Uiso 1 1 calc R . .
H19C H 0.0961 0.1909 0.5178 0.085 Uiso 1 1 calc R . .
C20 C 0.4958(2) 0.12816(16) 0.45190(14) 0.0400(4) Uani 1 1 d . . .
C21 C 0.6395(2) 0.15180(18) 0.40220(15) 0.0442(4) Uani 1 1 d . . .
C22 C 0.7358(2) 0.2776(2) 0.42156(18) 0.0545(5) Uani 1 1 d . . .
H22 H 0.7129 0.3533 0.4696 0.065 Uiso 1 1 calc R . .
C23 C 0.8655(3) 0.2914(3) 0.3700(2) 0.0703(6) Uani 1 1 d . . .
H23 H 0.9281 0.3760 0.3824 0.084 Uiso 1 1 calc R . .
C24 C 0.9022(3) 0.1809(3) 0.3009(2) 0.0787(8) Uani 1 1 d . . .
H24 H 0.9906 0.1906 0.2677 0.094 Uiso 1 1 calc R . .
C25 C 0.8084(3) 0.0561(3) 0.2808(2) 0.0789(8) Uani 1 1 d . . .
H25 H 0.8331 -0.0188 0.2336 0.095 Uiso 1 1 calc R . .
C26 C 0.6771(3) 0.0407(2) 0.33012(19) 0.0615(5) Uani 1 1 d . . .
H26 H 0.6135 -0.0446 0.3150 0.074 Uiso 1 1 calc R . .
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
C8 N1 C2 123.29(14) . . ?
C8 N1 H1 118.4 . . ?
C2 N1 H1 118.4 . . ?
C15 N2 C3 121.23(17) . . ?
C15 N2 C18 113.77(16) . . ?
C3 N2 C18 124.89(16) . . ?
C1 O2 C5 115.10(12) . . ?
O1 C1 O2 121.50(15) . . ?
O1 C1 C2 125.18(15) . . ?
O2 C1 C2 113.31(13) . . ?
N1 C2 C7 115.76(14) . . ?
N1 C2 C1 108.95(12) . . ?
C7 C2 C1 104.92(13) . . ?
N1 C2 C3 113.69(13) . . ?
C7 C2 C3 104.01(12) . . ?
C1 C2 C3 108.99(14) . . ?
N2 C3 C4 114.60(16) . . ?
N2 C3 C2 112.98(13) . . ?
C4 C3 C2 107.94(13) . . ?
N2 C3 H3 107.0 . . ?
C4 C3 H3 107.0 . . ?
C2 C3 H3 107.0 . . ?
C5 C4 C3 110.16(14) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C5 C19 104.67(14) . . ?
O2 C5 C6 106.78(13) . . ?
C19 C5 C6 118.39(14) . . ?
O2 C5 C4 104.73(13) . . ?
C19 C5 C4 113.35(16) . . ?
C6 C5 C4 107.81(15) . . ?
C7 C6 C20 122.71(15) . . ?
C7 C6 C5 113.22(14) . . ?
C20 C6 C5 123.98(14) . . ?
C6 C7 C2 114.75(15) . . ?
C6 C7 H7 122.6 . . ?
C2 C7 H7 122.6 . . ?
O3 C8 N1 122.81(17) . . ?
O3 C8 C9 123.31(18) . . ?
N1 C8 C9 113.87(16) . . ?
C10 C9 C14 120.2(3) . . ?
C10 C9 C8 118.8(3) . . ?
C14 C9 C8 121.0(2) . . ?
C9 C10 C11 119.0(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 122.3(4) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 117.2(5) . . ?
C14 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
C13 C14 C9 121.3(4) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
O4 C15 N2 124.91(19) . . ?
O4 C15 C16 127.0(2) . . ?
N2 C15 C16 108.0(2) . . ?
C17 C16 C15 106.2(2) . . ?
C17 C16 H16A 110.5 . . ?
C15 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 C18 107.9(2) . . ?
C16 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
C16 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
N2 C18 C17 104.1(2) . . ?
N2 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
N2 C18 H18B 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 109.0 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C21 120.91(15) . . ?
O5 C20 C6 120.06(16) . . ?
C21 C20 C6 118.98(15) . . ?
C22 C21 C26 118.31(19) . . ?
C22 C21 C20 123.92(16) . . ?
C26 C21 C20 117.75(18) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
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
N1 C8 1.352(2) . ?
N1 C2 1.4372(19) . ?
N1 H1 0.8600 . ?
N2 C15 1.357(3) . ?
N2 C3 1.447(2) . ?
N2 C18 1.455(3) . ?
O1 C1 1.2056(19) . ?
O2 C1 1.3292(19) . ?
O2 C5 1.4908(19) . ?
O3 C8 1.220(2) . ?
O4 C15 1.213(3) . ?
O5 C20 1.217(2) . ?
C1 C2 1.517(2) . ?
C2 C7 1.510(2) . ?
C2 C3 1.584(2) . ?
C3 C4 1.535(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.530(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C19 1.505(2) . ?
C5 C6 1.524(2) . ?
C6 C7 1.328(2) . ?
C6 C20 1.493(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.496(3) . ?
C9 C10 1.382(4) . ?
C9 C14 1.389(4) . ?
C10 C11 1.394(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.357(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.400(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.504(3) . ?
C16 C17 1.473(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.508(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.491(3) . ?
C21 C22 1.390(3) . ?
C21 C26 1.391(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.86 2.32 3.0620(18) 145.2 2_667
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
C5 O2 C1 O1 -178.26(15) . . . . ?
C5 O2 C1 C2 1.12(19) . . . . ?
C8 N1 C2 C7 54.1(2) . . . . ?
C8 N1 C2 C1 172.00(17) . . . . ?
C8 N1 C2 C3 -66.2(2) . . . . ?
O1 C1 C2 N1 -0.1(2) . . . . ?
O2 C1 C2 N1 -179.42(13) . . . . ?
O1 C1 C2 C7 124.48(17) . . . . ?
O2 C1 C2 C7 -54.88(17) . . . . ?
O1 C1 C2 C3 -124.63(17) . . . . ?
O2 C1 C2 C3 56.01(17) . . . . ?
C15 N2 C3 C4 -124.8(2) . . . . ?
C18 N2 C3 C4 59.2(2) . . . . ?
C15 N2 C3 C2 111.0(2) . . . . ?
C18 N2 C3 C2 -65.0(2) . . . . ?
N1 C2 C3 N2 -42.4(2) . . . . ?
C7 C2 C3 N2 -169.19(15) . . . . ?
C1 C2 C3 N2 79.30(17) . . . . ?
N1 C2 C3 C4 -170.20(14) . . . . ?
C7 C2 C3 C4 63.04(17) . . . . ?
C1 C2 C3 C4 -48.46(17) . . . . ?
N2 C3 C4 C5 -136.26(16) . . . . ?
C2 C3 C4 C5 -9.42(19) . . . . ?
C1 O2 C5 C19 178.87(14) . . . . ?
C1 O2 C5 C6 52.55(17) . . . . ?
C1 O2 C5 C4 -61.63(17) . . . . ?
C3 C4 C5 O2 63.35(18) . . . . ?
C3 C4 C5 C19 176.86(15) . . . . ?
C3 C4 C5 C6 -50.09(18) . . . . ?
O2 C5 C6 C7 -51.24(18) . . . . ?
C19 C5 C6 C7 -168.87(17) . . . . ?
C4 C5 C6 C7 60.83(18) . . . . ?
O2 C5 C6 C20 125.36(16) . . . . ?
C19 C5 C6 C20 7.7(3) . . . . ?
C4 C5 C6 C20 -122.57(17) . . . . ?
C20 C6 C7 C2 -179.79(15) . . . . ?
C5 C6 C7 C2 -3.1(2) . . . . ?
N1 C2 C7 C6 176.12(15) . . . . ?
C1 C2 C7 C6 56.02(18) . . . . ?
C3 C2 C7 C6 -58.41(18) . . . . ?
C2 N1 C8 O3 -5.8(3) . . . . ?
C2 N1 C8 C9 175.50(18) . . . . ?
O3 C8 C9 C10 47.9(3) . . . . ?
N1 C8 C9 C10 -133.4(2) . . . . ?
O3 C8 C9 C14 -132.8(3) . . . . ?
N1 C8 C9 C14 45.8(3) . . . . ?
C14 C9 C10 C11 0.6(4) . . . . ?
C8 C9 C10 C11 179.8(3) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C12 C13 C14 C9 1.8(4) . . . . ?
C10 C9 C14 C13 -1.5(4) . . . . ?
C8 C9 C14 C13 179.3(2) . . . . ?
C3 N2 C15 O4 6.0(4) . . . . ?
C18 N2 C15 O4 -177.5(2) . . . . ?
C3 N2 C15 C16 -175.64(19) . . . . ?
C18 N2 C15 C16 0.8(3) . . . . ?
O4 C15 C16 C17 177.6(3) . . . . ?
N2 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C15 N2 C18 C17 -0.5(3) . . . . ?
C3 N2 C18 C17 175.8(2) . . . . ?
C16 C17 C18 N2 0.0(3) . . . . ?
C7 C6 C20 O5 138.87(19) . . . . ?
C5 C6 C20 O5 -37.4(3) . . . . ?
C7 C6 C20 C21 -38.9(2) . . . . ?
C5 C6 C20 C21 144.86(16) . . . . ?
O5 C20 C21 C22 159.77(18) . . . . ?
C6 C20 C21 C22 -22.5(3) . . . . ?
O5 C20 C21 C26 -18.8(3) . . . . ?
C6 C20 C21 C26 158.88(17) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C20 C21 C22 C23 -178.49(18) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 C25 1.3(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C24 C25 C26 C21 -0.8(4) . . . . ?
C22 C21 C26 C25 0.9(3) . . . . ?
C20 C21 C26 C25 179.57(19) . . . . ?
