#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:29:24 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302579 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/55/1575500.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_1575500
loop_
_publ_author_name
'Salajee, Atiyyah'
'Krawczuk, Anna'
'Erasmus, Rudolph'
'Lemmerer, Andreas'
_publ_section_title
;
 Experimental and theoretical investigations of the optical and
 photoluminescence behaviour of a tetramorphic ternary molecular salt
 cocrystal -- a quantum crystallography perspective
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5971
_journal_page_last               5982
_journal_paper_doi               10.1039/D5CE00338E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '2(C15 H9 O2), C6 H3 N3 O6, 2(C5 H6 N O)'
_chemical_formula_sum            'C46 H33 N5 O12'
_chemical_formula_weight         847.77
_chemical_name_systematic
'(3-hydroxypyridinium).(9- anthracenecarboxylate).(trinitrobenzene)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2025-06-02T10:18:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                98.069(3)
_cell_angle_beta                 92.813(3)
_cell_angle_gamma                108.239(3)
_cell_formula_units_Z            1
_cell_length_a                   10.0194(6)
_cell_length_b                   10.1890(7)
_cell_length_c                   10.6551(7)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.49
_cell_measurement_wavelength     0.71073
_cell_volume                     1017.86(12)
_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    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 Venture Microfocus with Photon III CCD area detector'
_diffrn_measurement_method       'φ and 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  0.0216
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19861
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.959
_exptl_crystal_size_mid          0.578
_exptl_crystal_size_min          0.446
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0779P)²+0.2410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1396
_reflns_Friedel_coverage         0
_reflns_number_gt                4077
_reflns_number_total             4923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00338e2.cif
_cod_data_source_block           Form_II
_cod_depositor_comments
'Adding full bibliography for 1575499--1575502.cif.'
_cod_database_code               1575500
_shelx_shelxl_version_number     2018/3
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_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 0.9796(6) 0.5858(6) 0.5543(5) 0.0374(9) Uani 0.5 1 d . U P A -1
C2 C 0.9559(3) 0.4702(3) 0.4621(3) 0.0372(6) Uani 0.5 1 d . U P A -1
H2 H 0.881897 0.445024 0.395178 0.045 Uiso 0.5 1 calc R U P A -1
C3 C 1.0465(5) 0.3919(5) 0.4723(5) 0.0327(8) Uani 0.5 1 d . U P A -1
C4 C 1.1536(3) 0.4258(3) 0.5701(3) 0.0349(5) Uani 0.5 1 d . U P A -1
H4 H 1.214385 0.371128 0.575252 0.042 Uiso 0.5 1 calc R U P A -1
C5 C 1.1684(3) 0.5428(3) 0.6600(3) 0.0366(5) Uani 0.5 1 d . U P A -1
C6 C 1.0828(3) 0.6254(3) 0.6545(3) 0.0383(5) Uani 0.5 1 d . U P A -1
H6 H 1.094827 0.705528 0.716929 0.046 Uiso 0.5 1 calc R U P A -1
N1 N 0.8836(3) 0.6718(3) 0.5441(3) 0.0488(6) Uani 0.5 1 d . U P A -1
N2 N 1.0265(3) 0.2665(3) 0.3787(2) 0.0407(5) Uani 0.5 1 d . U P A -1
N3 N 1.2793(3) 0.5800(3) 0.7690(3) 0.0477(6) Uani 0.5 1 d . U P A -1
O2 O 0.7795(3) 0.6240(3) 0.4675(3) 0.0659(7) Uani 0.5 1 d . U P A -1
O1 O 0.9206(10) 0.7895(9) 0.6167(9) 0.0651(18) Uani 0.5 1 d . U P A -1
O3 O 0.9387(3) 0.2419(3) 0.2873(2) 0.0589(6) Uani 0.5 1 d . U P A -1
O4 O 1.0998(9) 0.1947(8) 0.3970(8) 0.0484(11) Uani 0.5 1 d . U P A -1
O5 O 1.3601(2) 0.5112(3) 0.7662(3) 0.0589(6) Uani 0.5 1 d . U P A -1
O6 O 1.2807(3) 0.6746(2) 0.8540(2) 0.0577(6) Uani 0.5 1 d . U P A -1
C7 C 0.71209(13) 0.45255(13) 0.77695(11) 0.0299(3) Uani 1 1 d . . . . .
C8 C 0.74412(12) 0.33332(12) 0.69601(11) 0.0274(2) Uani 1 1 d . . . . .
C9 C 0.65983(12) 0.26568(12) 0.58176(10) 0.0266(2) Uani 1 1 d . . . . .
C10 C 0.54497(13) 0.30625(14) 0.53506(12) 0.0350(3) Uani 1 1 d . . . . .
H10 H 0.522386 0.381045 0.582959 0.042 Uiso 1 1 calc R U . . .
C11 C 0.46738(15) 0.23859(17) 0.42228(13) 0.0419(3) Uani 1 1 d . . . . .
H11 H 0.391831 0.26735 0.392262 0.05 Uiso 1 1 calc R U . . .
C12 C 0.49824(15) 0.12555(16) 0.34917(13) 0.0406(3) Uani 1 1 d . . . . .
H12 H 0.44352 0.079796 0.270702 0.049 Uiso 1 1 calc R U . . .
C13 C 0.60534(14) 0.08272(13) 0.39082(12) 0.0340(3) Uani 1 1 d . . . . .
H13 H 0.624075 0.00637 0.341556 0.041 Uiso 1 1 calc R U . . .
C14 C 0.69030(12) 0.15067(12) 0.50759(11) 0.0274(2) Uani 1 1 d . . . . .
C15 C 0.80136(13) 0.10877(12) 0.55080(11) 0.0288(3) Uani 1 1 d . . . . .
H15 H 0.818584 0.030635 0.503155 0.035 Uiso 1 1 calc R U . . .
C16 C 0.88796(13) 0.17835(12) 0.66208(11) 0.0294(3) Uani 1 1 d . . . . .
C17 C 1.00795(15) 0.14208(14) 0.70255(13) 0.0380(3) Uani 1 1 d . . . . .
H17 H 1.027312 0.065335 0.654621 0.046 Uiso 1 1 calc R U . . .
C18 C 1.09460(18) 0.21498(18) 0.80791(15) 0.0511(4) Uani 1 1 d . . . . .
H18 H 1.174672 0.189853 0.832124 0.061 Uiso 1 1 calc R U . . .
C19 C 1.06681(19) 0.32893(19) 0.88270(16) 0.0576(5) Uani 1 1 d . . . . .
H19 H 1.128002 0.379117 0.956724 0.069 Uiso 1 1 calc R U . . .
C20 C 0.95245(16) 0.36628(16) 0.84833(13) 0.0455(4) Uani 1 1 d . . . . .
H20 H 0.934501 0.441934 0.899531 0.055 Uiso 1 1 calc R U . . .
C21 C 0.85923(13) 0.29388(12) 0.73692(11) 0.0299(3) Uani 1 1 d . . . . .
O7 O 0.63902(12) 0.42743(10) 0.86696(9) 0.0455(3) Uani 1 1 d . . . . .
O8 O 0.76374(12) 0.57222(10) 0.74892(11) 0.0482(3) Uani 1 1 d . . . . .
C22 C 0.60839(15) 0.74487(14) 0.96918(12) 0.0341(3) Uani 1 1 d . . . . .
H22 H 0.550363 0.650964 0.968378 0.041 Uiso 1 1 calc R U . . .
C23 C 0.58286(15) 0.85471(14) 1.04770(11) 0.0355(3) Uani 1 1 d . . . . .
C24 C 0.66993(17) 0.99052(14) 1.04510(12) 0.0404(3) Uani 1 1 d . . . . .
H24 H 0.65498 1.067311 1.097222 0.048 Uiso 1 1 calc R U . . .
C25 C 0.77775(18) 1.01395(15) 0.96717(13) 0.0442(3) Uani 1 1 d . . . . .
H25 H 0.837178 1.106659 0.965068 0.053 Uiso 1 1 calc R U . . .
C26 C 0.79881(17) 0.90108(15) 0.89180(13) 0.0402(3) Uani 1 1 d . . . . .
H26 H 0.873118 0.915782 0.837925 0.048 Uiso 1 1 calc R U . . .
N4 N 0.71416(12) 0.77200(11) 0.89547(10) 0.0348(3) Uani 1 1 d . . . . .
H4A H 0.728684 0.701343 0.84704 0.042 Uiso 1 1 calc R U . . .
O9 O 0.47901(13) 0.83460(11) 1.12380(10) 0.0479(3) Uani 1 1 d . . . . .
H9 H 0.441418 0.748378 1.123463 0.072 Uiso 1 1 calc R U . . .
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
-4 -3 -1 0.366
3 3 -4 0.244
3 1 -3 0.241
1 0 -4 0.276
-3 -1 4 0.272
-2 -1 0 0.34
1 1 4 0.461
1 -1 -4 0.315
1 0 -1 0.24
1 2 4 0.445
4 -1 -3 0.248
-4 1 3 0.281
-3 4 4 0.223
-3 1 0 0.348
3 -4 -4 0.198
1 2 3 0.436
1 -3 -2 0.239
4 -4 -1 0.263
-3 1 -1 0.403
1 -4 2 0.253
1 3 -1 0.218
0 1 -1 0.253
0 -1 1 0.29
-1 -3 1 0.337
3 3 -2 0.217
3 -4 -1 0.198
0 3 -1 0.227
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 124.3(4) . . ?
C6 C1 N1 118.8(4) . . ?
C2 C1 N1 116.9(4) . . ?
C1 C2 C3 116.3(4) . . ?
C1 C2 H2 121.9 . . ?
C3 C2 H2 121.9 . . ?
C4 C3 C2 122.7(4) . . ?
C4 C3 N2 117.9(3) . . ?
C2 C3 N2 119.4(4) . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C6 C5 C4 122.9(3) . . ?
C6 C5 N3 118.3(2) . . ?
C4 C5 N3 118.8(3) . . ?
C1 C6 C5 116.7(3) . . ?
C1 C6 H6 121.7 . . ?
C5 C6 H6 121.7 . . ?
O2 N1 O1 126.1(4) . . ?
O2 N1 C1 118.0(3) . . ?
O1 N1 C1 115.9(5) . . ?
O4 N2 O3 124.7(4) . . ?
O4 N2 C3 117.3(4) . . ?
O3 N2 C3 118.0(3) . . ?
O6 N3 O5 125.8(3) . . ?
O6 N3 C5 117.5(3) . . ?
O5 N3 C5 116.7(2) . . ?
O7 C7 O8 123.89(11) . . ?
O7 C7 C8 119.16(11) . . ?
O8 C7 C8 116.95(10) . . ?
C9 C8 C21 121.33(10) . . ?
C9 C8 C7 119.77(10) . . ?
C21 C8 C7 118.90(10) . . ?
C8 C9 C10 122.82(10) . . ?
C8 C9 C14 118.87(10) . . ?
C10 C9 C14 118.31(10) . . ?
C11 C10 C9 120.65(12) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.82(13) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 120.39(12) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.97(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 121.58(11) . . ?
C15 C14 C9 119.57(10) . . ?
C13 C14 C9 118.85(11) . . ?
C14 C15 C16 121.73(10) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 122.08(10) . . ?
C15 C16 C21 119.30(11) . . ?
C17 C16 C21 118.58(11) . . ?
C18 C17 C16 121.25(11) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.58(13) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.15(13) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.31(12) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C8 C21 C20 122.72(10) . . ?
C8 C21 C16 119.13(11) . . ?
C20 C21 C16 118.12(11) . . ?
N4 C22 C23 119.95(12) . . ?
N4 C22 H22 120 . . ?
C23 C22 H22 120 . . ?
O9 C23 C24 119.08(11) . . ?
O9 C23 C22 122.90(13) . . ?
C24 C23 C22 118.01(12) . . ?
C25 C24 C23 120.15(11) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.42(14) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N4 C26 C25 119.49(13) . . ?
N4 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 N4 C22 122.97(11) . . ?
C26 N4 H4A 118.5 . . ?
C22 N4 H4A 118.5 . . ?
C23 O9 H9 109.5 . . ?
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 1.372(6) . ?
C1 C2 1.374(6) . ?
C1 N1 1.499(5) . ?
C2 C3 1.392(5) . ?
C2 H2 0.95 . ?
C3 C4 1.384(5) . ?
C3 N2 1.460(5) . ?
C4 C5 1.384(3) . ?
C4 H4 0.95 . ?
C5 C6 1.381(4) . ?
C5 N3 1.488(4) . ?
C6 H6 0.95 . ?
N1 O2 1.215(4) . ?
N1 O1 1.269(9) . ?
N2 O4 1.214(7) . ?
N2 O3 1.223(4) . ?
N3 O6 1.223(3) . ?
N3 O5 1.225(4) . ?
C7 O7 1.2418(15) . ?
C7 O8 1.2515(16) . ?
C7 C8 1.5165(15) . ?
C8 C9 1.4034(16) . ?
C8 C21 1.4041(16) . ?
C9 C10 1.4291(17) . ?
C9 C14 1.4417(15) . ?
C10 C11 1.3652(19) . ?
C10 H10 0.95 . ?
C11 C12 1.423(2) . ?
C11 H11 0.95 . ?
C12 C13 1.356(2) . ?
C12 H12 0.95 . ?
C13 C14 1.4273(16) . ?
C13 H13 0.95 . ?
C14 C15 1.3910(17) . ?
C15 C16 1.3926(17) . ?
C15 H15 0.95 . ?
C16 C17 1.4282(17) . ?
C16 C21 1.4406(15) . ?
C17 C18 1.354(2) . ?
C17 H17 0.95 . ?
C18 C19 1.423(2) . ?
C18 H18 0.95 . ?
C19 C20 1.365(2) . ?
C19 H19 0.95 . ?
C20 C21 1.4283(17) . ?
C20 H20 0.95 . ?
C22 N4 1.3325(17) . ?
C22 C23 1.3984(16) . ?
C22 H22 0.95 . ?
C23 O9 1.3335(17) . ?
C23 C24 1.391(2) . ?
C24 C25 1.377(2) . ?
C24 H24 0.95 . ?
C25 C26 1.3861(18) . ?
C25 H25 0.95 . ?
C26 N4 1.3305(19) . ?
C26 H26 0.95 . ?
N4 H4A 0.88 . ?
O9 H9 0.84 . ?
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
N4 H4A O8 0.88 1.7 2.5778(13) 176.5 . yes
O9 H9 O7 0.84 1.74 2.5779(15) 176.2 2_667 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 -1.4(9) . . . . ?
N1 C1 C2 C3 179.6(2) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
C1 C2 C3 N2 179.1(2) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
N2 C3 C4 C5 -178.2(3) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C3 C4 C5 N3 178.0(3) . . . . ?
C2 C1 C6 C5 0.9(7) . . . . ?
N1 C1 C6 C5 179.9(3) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
N3 C5 C6 C1 -178.5(3) . . . . ?
C6 C1 N1 O2 -168.5(4) . . . . ?
C2 C1 N1 O2 10.5(6) . . . . ?
C6 C1 N1 O1 12.0(8) . . . . ?
C2 C1 N1 O1 -168.9(6) . . . . ?
C4 C3 N2 O4 4.4(8) . . . . ?
C2 C3 N2 O4 -173.9(6) . . . . ?
C4 C3 N2 O3 -174.9(3) . . . . ?
C2 C3 N2 O3 6.8(6) . . . . ?
C6 C5 N3 O6 6.3(4) . . . . ?
C4 C5 N3 O6 -172.5(3) . . . . ?
C6 C5 N3 O5 -174.7(3) . . . . ?
C4 C5 N3 O5 6.5(4) . . . . ?
O7 C7 C8 C9 95.73(15) . . . . ?
O8 C7 C8 C9 -85.21(15) . . . . ?
O7 C7 C8 C21 -84.91(15) . . . . ?
O8 C7 C8 C21 94.15(15) . . . . ?
C21 C8 C9 C10 -177.78(11) . . . . ?
C7 C8 C9 C10 1.57(18) . . . . ?
C21 C8 C9 C14 1.93(18) . . . . ?
C7 C8 C9 C14 -178.72(10) . . . . ?
C8 C9 C10 C11 178.96(12) . . . . ?
C14 C9 C10 C11 -0.75(19) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C11 C12 C13 C14 -0.8(2) . . . . ?
C12 C13 C14 C15 -179.34(12) . . . . ?
C12 C13 C14 C9 0.47(18) . . . . ?
C8 C9 C14 C15 0.37(17) . . . . ?
C10 C9 C14 C15 -179.91(11) . . . . ?
C8 C9 C14 C13 -179.45(11) . . . . ?
C10 C9 C14 C13 0.27(17) . . . . ?
C13 C14 C15 C16 177.41(11) . . . . ?
C9 C14 C15 C16 -2.40(18) . . . . ?
C14 C15 C16 C17 -175.66(12) . . . . ?
C14 C15 C16 C21 2.11(18) . . . . ?
C15 C16 C17 C18 176.97(14) . . . . ?
C21 C16 C17 C18 -0.8(2) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C9 C8 C21 C20 175.88(13) . . . . ?
C7 C8 C21 C20 -3.5(2) . . . . ?
C9 C8 C21 C16 -2.22(18) . . . . ?
C7 C8 C21 C16 178.43(11) . . . . ?
C19 C20 C21 C8 -177.27(16) . . . . ?
C19 C20 C21 C16 0.8(2) . . . . ?
C15 C16 C21 C8 0.21(18) . . . . ?
C17 C16 C21 C8 178.06(12) . . . . ?
C15 C16 C21 C20 -177.98(13) . . . . ?
C17 C16 C21 C20 -0.13(19) . . . . ?
N4 C22 C23 O9 -179.87(12) . . . . ?
N4 C22 C23 C24 0.41(18) . . . . ?
O9 C23 C24 C25 -179.91(13) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C24 C25 C26 N4 0.3(2) . . . . ?
C25 C26 N4 C22 -0.1(2) . . . . ?
C23 C22 N4 C26 -0.29(19) . . . . ?
