#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:06:06 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312649.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312649
loop_
_publ_author_name
'Mohana, Marimuthu'
'Gomathi, Sundaramoorthy'
'Thomas Muthiah, Packianathan'
'Butcher, Ray J.'
_publ_section_title
;
 Structural insights into supramolecular interactions in isostructural
 salts of 2,4,6-triaminopyrimidinium with various heterocyclic
 carboxylates.
;
_journal_coeditor_code           OV3176
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              734
_journal_page_last               741
_journal_paper_doi               10.1107/S2053229624008787
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C4 H8 N5 +, C11 H10 N O2 -, C11 H11 N O2'
_chemical_formula_moiety         'C4 H8 N5 +, C11 H10 N O2 -, C11 H11 N O2'
_chemical_formula_sum            'C26 H29 N7 O4'
_chemical_formula_weight         503.56
_chemical_name_systematic
;
2,4,6-Triaminopyrimidinium 3-(indol-3-yl)propionate--3-(indol-3-yl)propionic
acid (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 92.790(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6392(3)
_cell_length_b                   13.4963(7)
_cell_length_c                   31.968(2)
_cell_measurement_reflns_used    15769
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      41.2
_cell_measurement_theta_min      3.0
_cell_volume                     2430.1(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), Mercury (Macrae et al., 2020)
and POVRay (Cason, 2004)
;
_computing_publication_material
;
PLATON (Spek, 2020) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            17370
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.965
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0357P)²+0.3930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                4473
_reflns_number_total             6030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ov3176sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2312649--2312652.cif.'
_cod_original_cell_volume        2430.2(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312649
_cod_database_fobs_code          2312649
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.2250(2) 0.23098(9) 0.48773(4) 0.0194(3) Uani d 1 . .
H H1A 0.297(4) 0.2747(15) 0.4676(7) 0.042(6) Uiso d 1 . .
N N2 0.4890(2) 0.11276(10) 0.46916(5) 0.0234(3) Uani d 1 . .
H H2A 0.564(3) 0.1575(14) 0.4534(6) 0.033(5) Uiso d 1 . .
H H2B 0.562(3) 0.0529(14) 0.4744(6) 0.036(5) Uiso d 1 . .
N N3 0.2286(2) 0.07378(9) 0.51961(4) 0.0200(3) Uani d 1 . .
N N4 -0.0371(3) 0.03859(10) 0.56903(5) 0.0238(3) Uani d 1 . .
H H4A 0.030(4) -0.0206(15) 0.5717(6) 0.034(5) Uiso d 1 . .
H H4B -0.157(3) 0.0529(14) 0.5819(6) 0.030(5) Uiso d 1 . .
N N5 -0.0360(3) 0.35429(10) 0.50222(5) 0.0248(3) Uani d 1 . .
H H5A -0.139(4) 0.3828(13) 0.5189(6) 0.031(5) Uiso d 1 . .
H H5B 0.063(4) 0.3941(15) 0.4873(7) 0.048(6) Uiso d 1 . .
C C2 0.3124(3) 0.13818(10) 0.49285(5) 0.0192(3) Uani d 1 . .
C C4 0.0415(3) 0.10331(11) 0.54137(5) 0.0192(3) Uani d 1 . .
C C5 -0.0613(3) 0.19655(11) 0.53671(5) 0.0209(3) Uani d 1 . .
H H5A1 -0.195106 0.214552 0.551972 0.025 Uiso calc 1 . .
C C6 0.0361(3) 0.26194(11) 0.50940(5) 0.0202(3) Uani d 1 . .
O O1A 0.2704(2) 0.47885(8) 0.45922(4) 0.0286(3) Uani d 1 . .
O O2A 0.4543(2) 0.35032(8) 0.43252(4) 0.0276(3) Uani d 1 . .
N N6A 0.0571(3) 0.68220(10) 0.35278(5) 0.0245(3) Uani d 1 . .
H H6A -0.077(4) 0.6670(14) 0.3385(7) 0.040(6) Uiso d 1 . .
C C7A 0.1775(3) 0.61903(11) 0.37986(5) 0.0223(3) Uani d 1 . .
H H7A 0.123305 0.555184 0.387478 0.027 Uiso calc 1 . .
C C8A 0.3855(3) 0.66059(10) 0.39428(5) 0.0184(3) Uani d 1 . .
C C9A 0.3950(3) 0.75556(10) 0.37467(5) 0.0187(3) Uani d 1 . .
C C10A 0.5597(3) 0.83268(11) 0.37677(5) 0.0229(3) Uani d 1 . .
H H10A 0.701171 0.827100 0.393984 0.028 Uiso calc 1 . .
C C11A 0.5141(3) 0.91720(12) 0.35349(6) 0.0290(4) Uani d 1 . .
H H11A 0.625187 0.970142 0.354873 0.035 Uiso calc 1 . .
C C12A 0.3069(3) 0.92625(12) 0.32789(6) 0.0280(4) Uani d 1 . .
H H12A 0.280552 0.985172 0.312084 0.034 Uiso calc 1 . .
C C13A 0.1406(3) 0.85168(12) 0.32510(5) 0.0260(4) Uani d 1 . .
H H13A 0.000182 0.857701 0.307621 0.031 Uiso calc 1 . .
C C14A 0.1868(3) 0.76702(11) 0.34899(5) 0.0201(3) Uani d 1 . .
C C15A 0.5703(3) 0.62031(11) 0.42464(5) 0.0208(3) Uani d 1 . .
H H15A 0.521911 0.634835 0.453351 0.025 Uiso calc 1 . .
H H15B 0.720956 0.655993 0.420655 0.025 Uiso calc 1 . .
C C16A 0.6172(3) 0.50954(11) 0.42132(6) 0.0234(3) Uani d 1 . .
H H16A 0.631652 0.492649 0.391414 0.028 Uiso calc 1 . .
H H16B 0.771783 0.494804 0.436016 0.028 Uiso calc 1 . .
C C17A 0.4308(3) 0.44322(11) 0.43899(5) 0.0228(3) Uani d 1 . .
O O1B 0.7773(3) 0.30849(9) 0.38377(5) 0.0410(4) Uani d 1 . .
H H1B 0.667(4) 0.320(2) 0.4028(8) 0.085(10) Uiso d 1 . .
O O2B 0.8445(2) 0.16603(8) 0.41613(4) 0.0329(3) Uani d 1 . .
N N6B 1.5069(3) 0.23563(10) 0.24054(5) 0.0254(3) Uani d 1 . .
H H6B 1.632(4) 0.2564(15) 0.2260(7) 0.053(7) Uiso d 1 . .
C C7B 1.4121(3) 0.28776(12) 0.27251(6) 0.0258(4) Uani d 1 . .
H H7B 1.476118 0.347515 0.283999 0.031 Uiso calc 1 . .
C C8B 1.2144(3) 0.24218(11) 0.28546(5) 0.0223(3) Uani d 1 . .
C C9B 1.1790(3) 0.15702(11) 0.25921(5) 0.0190(3) Uani d 1 . .
C C10B 1.0061(3) 0.08315(11) 0.25574(5) 0.0220(3) Uani d 1 . .
H H10B 0.875002 0.083765 0.273318 0.026 Uiso calc 1 . .
C C11B 1.0283(3) 0.00941(11) 0.22648(5) 0.0247(4) Uani d 1 . .
H H11B 0.911301 -0.041166 0.223992 0.030 Uiso calc 1 . .
C C12B 1.2206(3) 0.00752(11) 0.20025(5) 0.0247(4) Uani d 1 . .
H H12B 1.232316 -0.044656 0.180504 0.030 Uiso calc 1 . .
C C13B 1.3922(3) 0.07978(11) 0.20261(5) 0.0226(3) Uani d 1 . .
H H13B 1.522789 0.078503 0.184934 0.027 Uiso calc 1 . .
C C14B 1.3676(3) 0.15469(11) 0.23178(5) 0.0209(3) Uani d 1 . .
C C15B 1.0615(3) 0.27346(11) 0.31986(5) 0.0242(4) Uani d 1 . .
H H15C 0.895401 0.278557 0.308536 0.029 Uiso calc 1 . .
H H15D 1.111851 0.340233 0.329542 0.029 Uiso calc 1 . .
C C16B 1.0693(3) 0.20361(12) 0.35730(6) 0.0275(4) Uani d 1 . .
H H16C 1.047994 0.134890 0.346951 0.033 Uiso calc 1 . .
H H16D 1.228523 0.207876 0.371647 0.033 Uiso calc 1 . .
C C17B 0.8861(3) 0.22399(11) 0.38862(5) 0.0245(4) Uani d 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 N1 C6 . . 120.73(14) ?
C2 N1 H1A . . 118.5(12) ?
C6 N1 H1A . . 120.7(12) ?
C2 N2 H2A . . 122.1(12) ?
C2 N2 H2B . . 117.7(12) ?
H2A N2 H2B . . 118.1(17) ?
C2 N3 C4 . . 116.84(13) ?
C4 N4 H4A . . 120.1(13) ?
C4 N4 H4B . . 118.7(13) ?
H4A N4 H4B . . 121.0(18) ?
C6 N5 H5A . . 120.3(12) ?
C6 N5 H5B . . 116.7(13) ?
H5A N5 H5B . . 118.9(17) ?
N3 C2 N2 . . 120.11(14) ?
N3 C2 N1 . . 123.14(14) ?
N2 C2 N1 . . 116.75(14) ?
N4 C4 N3 . . 116.16(14) ?
N4 C4 C5 . . 120.89(15) ?
N3 C4 C5 . . 122.91(14) ?
C6 C5 C4 . . 118.16(14) ?
C6 C5 H5A1 . . 120.9 ?
C4 C5 H5A1 . . 120.9 ?
N5 C6 N1 . . 116.09(14) ?
N5 C6 C5 . . 125.75(15) ?
N1 C6 C5 . . 118.15(13) ?
C14A N6A C7A . . 109.02(14) ?
C14A N6A H6A . . 126.4(13) ?
C7A N6A H6A . . 124.3(13) ?
C8A C7A N6A . . 110.48(14) ?
C8A C7A H7A . . 124.8 ?
N6A C7A H7A . . 124.8 ?
C7A C8A C9A . . 105.75(14) ?
C7A C8A C15A . . 129.33(14) ?
C9A C8A C15A . . 124.91(14) ?
C10A C9A C14A . . 118.72(14) ?
C10A C9A C8A . . 133.44(15) ?
C14A C9A C8A . . 107.83(13) ?
C11A C10A C9A . . 119.02(16) ?
C11A C10A H10A . . 120.5 ?
C9A C10A H10A . . 120.5 ?
C10A C11A C12A . . 121.09(15) ?
C10A C11A H11A . . 119.5 ?
C12A C11A H11A . . 119.5 ?
C13A C12A C11A . . 121.43(15) ?
C13A C12A H12A . . 119.3 ?
C11A C12A H12A . . 119.3 ?
C12A C13A C14A . . 117.12(16) ?
C12A C13A H13A . . 121.4 ?
C14A C13A H13A . . 121.4 ?
N6A C14A C13A . . 130.48(15) ?
N6A C14A C9A . . 106.92(14) ?
C13A C14A C9A . . 122.60(15) ?
C8A C15A C16A . . 115.51(14) ?
C8A C15A H15A . . 108.4 ?
C16A C15A H15A . . 108.4 ?
C8A C15A H15B . . 108.4 ?
C16A C15A H15B . . 108.4 ?
H15A C15A H15B . . 107.5 ?
C17A C16A C15A . . 115.41(13) ?
C17A C16A H16A . . 108.4 ?
C15A C16A H16A . . 108.4 ?
C17A C16A H16B . . 108.4 ?
C15A C16A H16B . . 108.4 ?
H16A C16A H16B . . 107.5 ?
O1A C17A O2A . . 123.45(15) ?
O1A C17A C16A . . 120.39(14) ?
O2A C17A C16A . . 116.14(14) ?
C17B O1B H1B . . 113.7(18) ?
C14B N6B C7B . . 108.79(14) ?
C14B N6B H6B . . 126.5(14) ?
C7B N6B H6B . . 124.4(14) ?
C8B C7B N6B . . 110.55(14) ?
C8B C7B H7B . . 124.7 ?
N6B C7B H7B . . 124.7 ?
C7B C8B C9B . . 106.18(14) ?
C7B C8B C15B . . 127.63(15) ?
C9B C8B C15B . . 126.19(14) ?
C10B C9B C14B . . 118.67(14) ?
C10B C9B C8B . . 134.21(15) ?
C14B C9B C8B . . 107.12(13) ?
C11B C10B C9B . . 118.97(15) ?
C11B C10B H10B . . 120.5 ?
C9B C10B H10B . . 120.5 ?
C10B C11B C12B . . 121.22(15) ?
C10B C11B H11B . . 119.4 ?
C12B C11B H11B . . 119.4 ?
C13B C12B C11B . . 121.14(15) ?
C13B C12B H12B . . 119.4 ?
C11B C12B H12B . . 119.4 ?
C12B C13B C14B . . 117.48(15) ?
C12B C13B H13B . . 121.3 ?
C14B C13B H13B . . 121.3 ?
N6B C14B C13B . . 130.18(15) ?
N6B C14B C9B . . 107.34(14) ?
C13B C14B C9B . . 122.48(14) ?
C8B C15B C16B . . 114.14(13) ?
C8B C15B H15C . . 108.7 ?
C16B C15B H15C . . 108.7 ?
C8B C15B H15D . . 108.7 ?
C16B C15B H15D . . 108.7 ?
H15C C15B H15D . . 107.6 ?
C17B C16B C15B . . 114.66(14) ?
C17B C16B H16C . . 108.6 ?
C15B C16B H16C . . 108.6 ?
C17B C16B H16D . . 108.6 ?
C15B C16B H16D . . 108.6 ?
H16C C16B H16D . . 107.6 ?
O2B C17B O1B . . 123.17(16) ?
O2B C17B C16B . . 122.13(14) ?
O1B C17B C16B . . 114.70(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 . 1.3530(19) ?
N1 C6 . 1.364(2) ?
N1 H1A . 0.98(2) ?
N2 C2 . 1.325(2) ?
N2 H2A . 0.90(2) ?
N2 H2B . 0.92(2) ?
N3 C2 . 1.3230(19) ?
N3 C4 . 1.352(2) ?
N4 C4 . 1.334(2) ?
N4 H4A . 0.89(2) ?
N4 H4B . 0.83(2) ?
N5 C6 . 1.328(2) ?
N5 H5A . 0.89(2) ?
N5 H5B . 0.92(2) ?
C4 C5 . 1.390(2) ?
C5 C6 . 1.374(2) ?
C5 H5A1 . 0.9500 ?
O1A C17A . 1.2346(19) ?
O2A C17A . 1.2788(18) ?
N6A C14A . 1.367(2) ?
N6A C7A . 1.371(2) ?
N6A H6A . 0.89(2) ?
C7A C8A . 1.360(2) ?
C7A H7A . 0.9500 ?
C8A C9A . 1.429(2) ?
C8A C15A . 1.492(2) ?
C9A C10A . 1.394(2) ?
C9A C14A . 1.408(2) ?
C10A C11A . 1.379(2) ?
C10A H10A . 0.9500 ?
C11A C12A . 1.399(3) ?
C11A H11A . 0.9500 ?
C12A C13A . 1.376(2) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.392(2) ?
C13A H13A . 0.9500 ?
C15A C16A . 1.523(2) ?
C15A H15A . 0.9900 ?
C15A H15B . 0.9900 ?
C16A C17A . 1.511(2) ?
C16A H16A . 0.9900 ?
C16A H16B . 0.9900 ?
O1B C17B . 1.3008(19) ?
O1B H1B . 0.905(17) ?
O2B C17B . 1.2085(19) ?
N6B C14B . 1.366(2) ?
N6B C7B . 1.371(2) ?
N6B H6B . 0.91(2) ?
C7B C8B . 1.356(2) ?
C7B H7B . 0.9500 ?
C8B C9B . 1.431(2) ?
C8B C15B . 1.491(2) ?
C9B C10B . 1.395(2) ?
C9B C14B . 1.411(2) ?
C10B C11B . 1.376(2) ?
C10B H10B . 0.9500 ?
C11B C12B . 1.403(2) ?
C11B H11B . 0.9500 ?
C12B C13B . 1.373(2) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.387(2) ?
C13B H13B . 0.9500 ?
C15B C16B . 1.523(2) ?
C15B H15C . 0.9900 ?
C15B H15D . 0.9900 ?
C16B C17B . 1.499(2) ?
C16B H16C . 0.9900 ?
C16B H16D . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1B H1B O2A . 0.905(17) 1.618(17) 2.5178(17) 172(3) yes
N1 H1A O2A . 0.98(2) 1.78(2) 2.7577(17) 174.8(19) yes
N2 H2B N3 3_656 0.92(2) 2.08(2) 2.9915(19) 170.5(17) yes
N2 H2A O2B . 0.90(2) 2.03(2) 2.7825(18) 139.9(16) yes
N5 H5A O1A 3_566 0.89(2) 2.139(19) 2.9149(17) 144.7(16) yes
N5 H5B O1A . 0.92(2) 1.89(2) 2.8166(19) 177(2) yes
N4 H4A O2B 3_656 0.89(2) 2.12(2) 2.9968(19) 172.5(18) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N3 C2 N2 . . . . -177.11(15) ?
C4 N3 C2 N1 . . . . 2.3(2) ?
C6 N1 C2 N3 . . . . -2.4(2) ?
C6 N1 C2 N2 . . . . 176.97(15) ?
C2 N3 C4 N4 . . . . -178.30(14) ?
C2 N3 C4 C5 . . . . -0.3(2) ?
N4 C4 C5 C6 . . . . 176.40(15) ?
N3 C4 C5 C6 . . . . -1.5(2) ?
C2 N1 C6 N5 . . . . 179.91(15) ?
C2 N1 C6 C5 . . . . 0.5(2) ?
C4 C5 C6 N5 . . . . -178.01(16) ?
C4 C5 C6 N1 . . . . 1.4(2) ?
C14A N6A C7A C8A . . . . 0.16(19) ?
N6A C7A C8A C9A . . . . -0.31(18) ?
N6A C7A C8A C15A . . . . 178.78(15) ?
C7A C8A C9A C10A . . . . 179.54(17) ?
C15A C8A C9A C10A . . . . 0.4(3) ?
C7A C8A C9A C14A . . . . 0.34(17) ?
C15A C8A C9A C14A . . . . -178.80(14) ?
C14A C9A C10A C11A . . . . -0.4(2) ?
C8A C9A C10A C11A . . . . -179.54(16) ?
C9A C10A C11A C12A . . . . -0.3(3) ?
C10A C11A C12A C13A . . . . 0.3(3) ?
C11A C12A C13A C14A . . . . 0.3(2) ?
C7A N6A C14A C13A . . . . 179.36(16) ?
C7A N6A C14A C9A . . . . 0.06(18) ?
C12A C13A C14A N6A . . . . 179.83(16) ?
C12A C13A C14A C9A . . . . -1.0(2) ?
C10A C9A C14A N6A . . . . -179.58(14) ?
C8A C9A C14A N6A . . . . -0.24(17) ?
C10A C9A C14A C13A . . . . 1.1(2) ?
C8A C9A C14A C13A . . . . -179.61(14) ?
C7A C8A C15A C16A . . . . 37.8(2) ?
C9A C8A C15A C16A . . . . -143.28(15) ?
C8A C15A C16A C17A . . . . -75.62(19) ?
C15A C16A C17A O1A . . . . -8.8(2) ?
C15A C16A C17A O2A . . . . 172.86(15) ?
C14B N6B C7B C8B . . . . 0.8(2) ?
N6B C7B C8B C9B . . . . -1.48(19) ?
N6B C7B C8B C15B . . . . 178.81(15) ?
C7B C8B C9B C10B . . . . -177.52(18) ?
C15B C8B C9B C10B . . . . 2.2(3) ?
C7B C8B C9B C14B . . . . 1.61(18) ?
C15B C8B C9B C14B . . . . -178.67(15) ?
C14B C9B C10B C11B . . . . 1.6(2) ?
C8B C9B C10B C11B . . . . -179.37(16) ?
C9B C10B C11B C12B . . . . -0.1(2) ?
C10B C11B C12B C13B . . . . -0.6(2) ?
C11B C12B C13B C14B . . . . -0.2(2) ?
C7B N6B C14B C13B . . . . -179.06(16) ?
C7B N6B C14B C9B . . . . 0.27(18) ?
C12B C13B C14B N6B . . . . -178.99(16) ?
C12B C13B C14B C9B . . . . 1.8(2) ?
C10B C9B C14B N6B . . . . 178.13(14) ?
C8B C9B C14B N6B . . . . -1.16(17) ?
C10B C9B C14B C13B . . . . -2.5(2) ?
C8B C9B C14B C13B . . . . 178.24(14) ?
C7B C8B C15B C16B . . . . -112.7(2) ?
C9B C8B C15B C16B . . . . 67.7(2) ?
C8B C15B C16B C17B . . . . -169.81(15) ?
C15B C16B C17B O2B . . . . 167.65(16) ?
C15B C16B C17B O1B . . . . -12.5(2) ?
