#------------------------------------------------------------------------------
#$Date: 2020-08-04 03:28:55 +0200 (mar 04 de ago de 2020) $
#$Revision: 254756 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/09/7240972.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_7240972
loop_
_publ_author_name
'Lemmerer, Andreas'
_publ_section_title
;
 All good things come in threes: first example of a trimorphic, ternary
 molecular salt complex
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01023E
_journal_year                    2020
_chemical_formula_moiety         'C15 H9 O2, C6 H3 N3 O6, C5 H7 N2'
_chemical_formula_sum            'C26 H19 N5 O8'
_chemical_formula_weight         529.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-07-13T11:13:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-07-13 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8892(2)
_cell_length_b                   13.9675(3)
_cell_length_c                   24.3771(6)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.22
_cell_measurement_wavelength     0.71073
_cell_volume                     2341.22(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2016)'
_computing_molecular_graphics
;
        Ortep for Windows (Farrugia, 2012)'
;
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker D8 Venture Photon CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46569
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.674
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²+0.6419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0
_reflns_number_gt                4351
_reflns_number_total             5639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01023e2.cif
_cod_data_source_block           Form_I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240972
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.99
loop_
_symmetry_equiv_pos_as_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 0.67579(18) 0.33602(9) 0.31450(6) 0.0282(3) Uani 1 1 d . . . . .
C2 C 0.68833(18) 0.26525(10) 0.35407(6) 0.0288(3) Uani 1 1 d . . . . .
H2 H 0.724578 0.279146 0.391458 0.035 Uiso 1 1 calc R U . . .
C3 C 0.64549(18) 0.17319(10) 0.33654(6) 0.0301(3) Uani 1 1 d . . . . .
C4 C 0.59258(19) 0.15069(10) 0.28234(6) 0.0319(3) Uani 1 1 d . . . . .
H4A H 0.564856 0.086681 0.271248 0.038 Uiso 1 1 calc R U . . .
C5 C 0.58187(18) 0.22523(10) 0.24517(6) 0.0309(3) Uani 1 1 d . . . . .
C6 C 0.62343(18) 0.31912(10) 0.25988(6) 0.0302(3) Uani 1 1 d . . . . .
H6 H 0.616201 0.369422 0.233605 0.036 Uiso 1 1 calc R U . . .
N1 N 0.71890(16) 0.43533(8) 0.33153(5) 0.0316(3) Uani 1 1 d . . . . .
N2 N 0.65558(17) 0.09491(9) 0.37737(5) 0.0356(3) Uani 1 1 d . . . . .
N3 N 0.52197(18) 0.20427(10) 0.18738(5) 0.0396(3) Uani 1 1 d . . . . .
O1 O 0.66432(17) 0.49987(7) 0.30015(5) 0.0449(3) Uani 1 1 d . . . . .
O2 O 0.80646(14) 0.44750(7) 0.37597(4) 0.0384(2) Uani 1 1 d . . . . .
O3 O 0.69547(17) 0.11615(8) 0.42526(5) 0.0469(3) Uani 1 1 d . . . . .
O4 O 0.62478(18) 0.01365(8) 0.36074(5) 0.0534(3) Uani 1 1 d . . . . .
O5 O 0.45711(19) 0.12462(9) 0.17646(5) 0.0559(3) Uani 1 1 d . . . . .
O6 O 0.53766(18) 0.26887(9) 0.15383(5) 0.0526(3) Uani 1 1 d . . . . .
C7 C 0.19478(17) 0.27416(9) 0.37644(5) 0.0248(3) Uani 1 1 d . . . . .
C8 C 0.17536(18) 0.17951(10) 0.39563(5) 0.0287(3) Uani 1 1 d . . . . .
C9 C 0.2057(2) 0.15486(12) 0.45245(6) 0.0386(3) Uani 1 1 d . . . . .
H9 H 0.236587 0.203586 0.47874 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1908(2) 0.06220(13) 0.46932(7) 0.0499(4) Uani 1 1 d . . . . .
H10 H 0.214354 0.047017 0.507135 0.06 Uiso 1 1 calc R U . . .
C11 C 0.1409(2) -0.01135(12) 0.43148(8) 0.0505(4) Uani 1 1 d . . . . .
H11 H 0.128417 -0.075226 0.444169 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1106(2) 0.00800(11) 0.37742(7) 0.0419(4) Uani 1 1 d . . . . .
H12 H 0.077757 -0.042502 0.352444 0.05 Uiso 1 1 calc R U . . .
C13 C 0.12749(18) 0.10389(9) 0.35718(6) 0.0308(3) Uani 1 1 d . . . . .
C14 C 0.09634(18) 0.12494(9) 0.30188(6) 0.0298(3) Uani 1 1 d . . . . .
H14 H 0.063252 0.074711 0.276744 0.036 Uiso 1 1 calc R U . . .
C15 C 0.11234(17) 0.21799(9) 0.28220(5) 0.0254(3) Uani 1 1 d . . . . .
C16 C 0.07939(19) 0.23883(11) 0.22501(6) 0.0322(3) Uani 1 1 d . . . . .
H16 H 0.045715 0.188506 0.199996 0.039 Uiso 1 1 calc R U . . .
C17 C 0.0955(2) 0.32935(11) 0.20601(6) 0.0352(3) Uani 1 1 d . . . . .
H17 H 0.074757 0.342142 0.167826 0.042 Uiso 1 1 calc R U . . .
C18 C 0.14326(19) 0.40483(10) 0.24303(6) 0.0324(3) Uani 1 1 d . . . . .
H18 H 0.15259 0.468194 0.229273 0.039 Uiso 1 1 calc R U . . .
C19 C 0.17617(18) 0.38898(9) 0.29786(5) 0.0264(3) Uani 1 1 d . . . . .
H19 H 0.207785 0.441223 0.321713 0.032 Uiso 1 1 calc R U . . .
C20 C 0.16369(17) 0.29432(9) 0.32005(5) 0.0227(3) Uani 1 1 d . . . . .
C21 C 0.25197(19) 0.35466(10) 0.41623(5) 0.0287(3) Uani 1 1 d . . . . .
O7 O 0.40317(14) 0.40099(7) 0.40686(4) 0.0377(2) Uani 1 1 d . . . . .
O8 O 0.14637(15) 0.36972(8) 0.45520(4) 0.0388(2) Uani 1 1 d . . . . .
C22 C 0.3070(2) 0.62400(12) 0.46754(6) 0.0393(3) Uani 1 1 d . . . . .
C23 C 0.3048(2) 0.72405(12) 0.47493(7) 0.0447(4) Uani 1 1 d . . . . .
H23 H 0.205527 0.752901 0.494677 0.054 Uiso 1 1 calc R U . . .
C24 C 0.4445(2) 0.77932(12) 0.45385(7) 0.0434(4) Uani 1 1 d . . . . .
H24 H 0.442463 0.846718 0.45902 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5914(2) 0.73767(12) 0.42457(6) 0.0417(4) Uani 1 1 d . . . . .
H25 H 0.689697 0.775972 0.409899 0.05 Uiso 1 1 calc R U . . .
C26 C 0.5899(2) 0.64129(12) 0.41768(6) 0.0389(3) Uani 1 1 d . . . . .
H26 H 0.688755 0.611872 0.398018 0.047 Uiso 1 1 calc R U . . .
N4 N 0.44918(18) 0.58603(10) 0.43844(5) 0.0364(3) Uani 1 1 d . . . . .
N5 N 0.1794(2) 0.56584(12) 0.48764(7) 0.0574(4) Uani 1 1 d . . . . .
H5A H 0.166(3) 0.4989(17) 0.4775(9) 0.075(6) Uiso 1 1 d . . . . .
H5B H 0.085(4) 0.5966(17) 0.5062(10) 0.084(7) Uiso 1 1 d . . . . .
H4 H 0.439(3) 0.5151(17) 0.4318(9) 0.076(7) Uiso 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 2 0.042
0 -1 -2 0.023
-2 0 -1 0.176
2 0 1 0.179
0 1 -2 0.057
0 -1 2 0.059
1 0 -2 0.13
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 123.64(13) . . ?
C6 C1 N1 118.02(12) . . ?
C2 C1 N1 118.34(12) . . ?
C3 C2 C1 116.58(13) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C2 C3 C4 123.04(13) . . ?
C2 C3 N2 118.70(13) . . ?
C4 C3 N2 118.26(12) . . ?
C5 C4 C3 117.11(13) . . ?
C5 C4 H4A 121.4 . . ?
C3 C4 H4A 121.4 . . ?
C4 C5 C6 122.88(13) . . ?
C4 C5 N3 118.61(13) . . ?
C6 C5 N3 118.51(13) . . ?
C1 C6 C5 116.74(13) . . ?
C1 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
O2 N1 O1 124.59(12) . . ?
O2 N1 C1 117.52(11) . . ?
O1 N1 C1 117.89(11) . . ?
O4 N2 O3 124.69(13) . . ?
O4 N2 C3 117.70(13) . . ?
O3 N2 C3 117.61(12) . . ?
O5 N3 O6 124.77(14) . . ?
O5 N3 C5 117.81(13) . . ?
O6 N3 C5 117.41(13) . . ?
C20 C7 C8 119.97(12) . . ?
C20 C7 C21 119.55(11) . . ?
C8 C7 C21 120.47(12) . . ?
C7 C8 C9 122.36(13) . . ?
C7 C8 C13 119.66(12) . . ?
C9 C8 C13 117.96(13) . . ?
C10 C9 C8 120.75(16) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.94(15) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.70(15) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.81(16) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 121.51(14) . . ?
C14 C13 C8 119.67(12) . . ?
C12 C13 C8 118.82(14) . . ?
C13 C14 C15 121.56(12) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 121.02(12) . . ?
C14 C15 C20 119.48(12) . . ?
C16 C15 C20 119.50(12) . . ?
C17 C16 C15 120.86(13) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.94(13) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C19 C18 C17 121.61(13) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 120.73(12) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C7 C20 C19 122.99(11) . . ?
C7 C20 C15 119.65(11) . . ?
C19 C20 C15 117.35(11) . . ?
O8 C21 O7 125.34(13) . . ?
O8 C21 C7 117.99(12) . . ?
O7 C21 C7 116.67(11) . . ?
N5 C22 N4 118.43(15) . . ?
N5 C22 C23 123.55(15) . . ?
N4 C22 C23 118.03(15) . . ?
C24 C23 C22 120.10(15) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C23 C24 C25 120.50(15) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 118.37(15) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 N4 121.12(14) . . ?
C25 C26 H26 119.4 . . ?
N4 C26 H26 119.4 . . ?
C22 N4 C26 121.87(14) . . ?
C22 N4 H4 115.2(13) . . ?
C26 N4 H4 122.9(12) . . ?
C22 N5 H5A 123.8(13) . . ?
C22 N5 H5B 113.9(15) . . ?
H5A N5 H5B 121(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 C6 1.3783(19) . ?
C1 C2 1.3801(19) . ?
C1 N1 1.4729(18) . ?
C2 C3 1.3813(19) . ?
C2 H2 0.95 . ?
C3 C4 1.385(2) . ?
C3 N2 1.4773(18) . ?
C4 C5 1.379(2) . ?
C4 H4A 0.95 . ?
C5 C6 1.385(2) . ?
C5 N3 1.4728(19) . ?
C6 H6 0.95 . ?
N1 O2 1.2190(15) . ?
N1 O1 1.2263(15) . ?
N2 O4 1.2194(16) . ?
N2 O3 1.2193(17) . ?
N3 O5 1.2221(17) . ?
N3 O6 1.2270(17) . ?
C7 C20 1.4065(18) . ?
C7 C8 1.4116(18) . ?
C7 C21 1.5209(18) . ?
C8 C9 1.430(2) . ?
C8 C13 1.437(2) . ?
C9 C10 1.364(2) . ?
C9 H9 0.95 . ?
C10 C11 1.409(3) . ?
C10 H10 0.95 . ?
C11 C12 1.349(3) . ?
C11 H11 0.95 . ?
C12 C13 1.4346(19) . ?
C12 H12 0.95 . ?
C13 C14 1.383(2) . ?
C14 C15 1.3920(19) . ?
C14 H14 0.95 . ?
C15 C16 1.4286(19) . ?
C15 C20 1.4397(18) . ?
C16 C17 1.353(2) . ?
C16 H16 0.95 . ?
C17 C18 1.413(2) . ?
C17 H17 0.95 . ?
C18 C19 1.3600(19) . ?
C18 H18 0.95 . ?
C19 C20 1.4331(17) . ?
C19 H19 0.95 . ?
C21 O8 1.2494(16) . ?
C21 O7 1.2591(17) . ?
C22 N5 1.314(2) . ?
C22 N4 1.3525(19) . ?
C22 C23 1.409(2) . ?
C23 C24 1.359(2) . ?
C23 H23 0.95 . ?
C24 C25 1.400(2) . ?
C24 H24 0.95 . ?
C25 C26 1.357(2) . ?
C25 H25 0.95 . ?
C26 N4 1.361(2) . ?
C26 H26 0.95 . ?
N4 H4 1.01(2) . ?
N5 H5A 0.97(2) . ?
N5 H5B 0.92(3) . ?
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
_geom_hbond_publ_flag
N5 H5A O8 0.97(2) 1.89(2) 2.8563(19) 178(2) . yes
N5 H5B O8 0.92(3) 1.96(3) 2.8588(18) 166(2) 3_566 yes
N4 H4 O7 1.01(2) 1.72(2) 2.7098(16) 168(2) . yes
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 0.14(19) . . . . ?
N1 C1 C2 C3 179.56(11) . . . . ?
C1 C2 C3 C4 0.11(19) . . . . ?
C1 C2 C3 N2 -179.62(11) . . . . ?
C2 C3 C4 C5 -0.53(19) . . . . ?
N2 C3 C4 C5 179.20(11) . . . . ?
C3 C4 C5 C6 0.74(19) . . . . ?
C3 C4 C5 N3 -178.71(11) . . . . ?
C2 C1 C6 C5 0.04(19) . . . . ?
N1 C1 C6 C5 -179.37(11) . . . . ?
C4 C5 C6 C1 -0.50(19) . . . . ?
N3 C5 C6 C1 178.95(11) . . . . ?
C6 C1 N1 O2 -163.63(12) . . . . ?
C2 C1 N1 O2 16.93(17) . . . . ?
C6 C1 N1 O1 16.41(17) . . . . ?
C2 C1 N1 O1 -163.03(12) . . . . ?
C2 C3 N2 O4 -177.15(12) . . . . ?
C4 C3 N2 O4 3.10(18) . . . . ?
C2 C3 N2 O3 2.34(18) . . . . ?
C4 C3 N2 O3 -177.41(12) . . . . ?
C4 C5 N3 O5 10.55(18) . . . . ?
C6 C5 N3 O5 -168.93(13) . . . . ?
C4 C5 N3 O6 -170.76(12) . . . . ?
C6 C5 N3 O6 9.77(18) . . . . ?
C20 C7 C8 C9 179.85(11) . . . . ?
C21 C7 C8 C9 0.69(18) . . . . ?
C20 C7 C8 C13 1.20(17) . . . . ?
C21 C7 C8 C13 -177.95(11) . . . . ?
C7 C8 C9 C10 -178.22(13) . . . . ?
C13 C8 C9 C10 0.4(2) . . . . ?
C8 C9 C10 C11 -1.4(2) . . . . ?
C9 C10 C11 C12 1.4(2) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C11 C12 C13 C14 -179.80(13) . . . . ?
C11 C12 C13 C8 -0.6(2) . . . . ?
C7 C8 C13 C14 -1.54(18) . . . . ?
C9 C8 C13 C14 179.76(12) . . . . ?
C7 C8 C13 C12 179.28(12) . . . . ?
C9 C8 C13 C12 0.57(18) . . . . ?
C12 C13 C14 C15 179.89(12) . . . . ?
C8 C13 C14 C15 0.73(19) . . . . ?
C13 C14 C15 C16 -179.86(12) . . . . ?
C13 C14 C15 C20 0.40(18) . . . . ?
C14 C15 C16 C17 -179.85(12) . . . . ?
C20 C15 C16 C17 -0.11(19) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C17 C18 C19 C20 0.10(19) . . . . ?
C8 C7 C20 C19 178.42(11) . . . . ?
C21 C7 C20 C19 -2.42(17) . . . . ?
C8 C7 C20 C15 -0.07(17) . . . . ?
C21 C7 C20 C15 179.09(10) . . . . ?
C18 C19 C20 C7 -179.47(12) . . . . ?
C18 C19 C20 C15 -0.94(17) . . . . ?
C14 C15 C20 C7 -0.74(17) . . . . ?
C16 C15 C20 C7 179.52(11) . . . . ?
C14 C15 C20 C19 -179.32(11) . . . . ?
C16 C15 C20 C19 0.94(17) . . . . ?
C20 C7 C21 O8 122.88(13) . . . . ?
C8 C7 C21 O8 -57.96(16) . . . . ?
C20 C7 C21 O7 -56.97(16) . . . . ?
C8 C7 C21 O7 122.19(14) . . . . ?
N5 C22 C23 C24 178.57(17) . . . . ?
N4 C22 C23 C24 -1.0(2) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C23 C24 C25 C26 0.3(2) . . . . ?
C24 C25 C26 N4 0.2(2) . . . . ?
N5 C22 N4 C26 -178.08(15) . . . . ?
C23 C22 N4 C26 1.5(2) . . . . ?
C25 C26 N4 C22 -1.1(2) . . . . ?
