#------------------------------------------------------------------------------
#$Date: 2020-05-06 02:19:49 +0300 (Wed, 06 May 2020) $
#$Revision: 251786 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022108.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_2022108
loop_
_publ_author_name
'Bocian, Aleksandra'
'Gorczyński, Adam'
'Marcinkowski, Dawid'
'Dutkiewicz, Grzegorz'
'Patroniak, Violetta'
'Kubicki, Maciej'
_publ_section_title
;
 Bases, solvates and salts: new benzimidazole- and pyridine-scaffolded
 ligands
;
_journal_coeditor_code           EF3005
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              367
_journal_page_last               374
_journal_paper_doi               10.1107/S2053229620004131
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C12 H12 N6, H2 O'
_chemical_formula_moiety         'C12 H12 N6, H2 O'
_chemical_formula_sum            'C12 H14 N6 O'
_chemical_formula_weight         258.29
_chemical_name_systematic
'2-[(2E)-2-(1H-Imidazol-2-ylmethylidene)-1-methylhydrazinyl]-1H-benzimidazole monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.373(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.2711(7)
_cell_length_b                   14.0773(12)
_cell_length_c                   22.2655(16)
_cell_measurement_reflns_used    1351
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.001
_cell_measurement_theta_min      3.766015
_cell_volume                     2557.9(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9720
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.885
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                2671
_reflns_number_total             4502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ef3005sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022108
_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.
;
loop_
_space_group_symop_operation_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_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 N1A 0.8016(2) 0.55051(14) 0.51023(9) 0.0557(5) Uani d 1 . .
C C2A 0.7451(3) 0.49279(18) 0.54771(10) 0.0498(6) Uani d 1 . .
N N3A 0.6744(2) 0.41254(15) 0.52159(9) 0.0546(5) Uani d 1 . .
H H3A 0.620(3) 0.3708(19) 0.5396(11) 0.084(10) Uiso d 1 . .
C C4A 0.6854(3) 0.41917(18) 0.46037(10) 0.0516(6) Uani d 1 . .
C C5A 0.6353(3) 0.35981(19) 0.41178(11) 0.0649(7) Uani d 1 . .
H H5A 0.5818 0.3029 0.4167 0.078 Uiso calc 1 . .
C C6A 0.6672(3) 0.3877(2) 0.35545(11) 0.0751(8) Uani d 1 . .
H H6A 0.6358 0.3490 0.3217 0.090 Uiso calc 1 . .
C C7A 0.7455(3) 0.4729(3) 0.34887(12) 0.0775(9) Uani d 1 . .
H H7A 0.7649 0.4904 0.3104 0.093 Uiso calc 1 . .
C C8A 0.7960(3) 0.5330(2) 0.39729(12) 0.0701(8) Uani d 1 . .
H H8A 0.8487 0.5900 0.3921 0.084 Uiso calc 1 . .
C C9A 0.7647(3) 0.50469(19) 0.45402(10) 0.0537(6) Uani d 1 . .
N N10A 0.7565(2) 0.50712(15) 0.60928(8) 0.0555(5) Uani d 1 . .
C C10A 0.8294(3) 0.59270(18) 0.63762(11) 0.0709(8) Uani d 1 . .
H H10A 0.8902 0.6243 0.6103 0.106 Uiso calc 1 . .
H H10B 0.9017 0.5766 0.6744 0.106 Uiso calc 1 . .
H H10C 0.7446 0.6341 0.6470 0.106 Uiso calc 1 . .
N N11A 0.6686(2) 0.44424(13) 0.63728(8) 0.0511(5) Uani d 1 . .
C C12A 0.6511(2) 0.45719(17) 0.69275(10) 0.0540(6) Uani d 1 . .
H H12A 0.7012 0.5082 0.7150 0.065 Uiso calc 1 . .
C C13A 0.5519(3) 0.39091(19) 0.71978(10) 0.0515(6) Uani d 1 . .
N N14A 0.4845(2) 0.31230(15) 0.69140(10) 0.0599(6) Uani d 1 . .
H H14A 0.493(3) 0.2927(19) 0.6481(11) 0.096(9) Uiso d 1 . .
C C15A 0.3926(3) 0.2704(2) 0.72949(12) 0.0766(8) Uani d 1 . .
H H15A 0.3303 0.2154 0.7222 0.092 Uiso calc 1 . .
C C16A 0.4108(3) 0.3254(2) 0.78018(11) 0.0734(8) Uani d 1 . .
H H16A 0.3623 0.3133 0.8143 0.088 Uiso calc 1 . .
N N17A 0.5105(2) 0.40146(16) 0.77419(8) 0.0608(6) Uani d 1 . .
N N1B 0.37852(18) -0.06562(13) 0.43343(7) 0.0435(5) Uani d 1 . .
C C2B 0.2985(2) -0.00740(16) 0.46394(9) 0.0386(5) Uani d 1 . .
N N3B 0.2820(2) 0.08276(14) 0.44092(8) 0.0431(5) Uani d 1 . .
H H3B 0.239(3) 0.1329(17) 0.4589(10) 0.082(9) Uiso d 1 . .
C C4B 0.3597(2) 0.08246(17) 0.39025(9) 0.0414(5) Uani d 1 . .
C C5B 0.3825(3) 0.15232(18) 0.34914(9) 0.0540(6) Uani d 1 . .
H H5B 0.3406 0.2132 0.3519 0.065 Uiso calc 1 . .
C C6B 0.4701(3) 0.1283(2) 0.30377(10) 0.0634(7) Uani d 1 . .
H H6B 0.4892 0.1740 0.2756 0.076 Uiso calc 1 . .
C C7B 0.5302(3) 0.0370(2) 0.29952(10) 0.0656(8) Uani d 1 . .
H H7B 0.5890 0.0227 0.2685 0.079 Uiso calc 1 . .
C C8B 0.5050(2) -0.03307(19) 0.34020(10) 0.0571(7) Uani d 1 . .
H H8B 0.5451 -0.0942 0.3368 0.068 Uiso calc 1 . .
C C9B 0.4183(2) -0.00962(17) 0.38616(9) 0.0425(5) Uani d 1 . .
N N10B 0.23477(18) -0.03130(13) 0.51470(7) 0.0428(4) Uani d 1 . .
C C10B 0.2359(3) -0.12909(15) 0.53573(9) 0.0508(6) Uani d 1 . .
H H10D 0.2869 -0.1688 0.5092 0.076 Uiso calc 1 . .
H H10E 0.1253 -0.1500 0.5356 0.076 Uiso calc 1 . .
H H10F 0.2961 -0.1330 0.5763 0.076 Uiso calc 1 . .
N N11B 0.16643(18) 0.04169(13) 0.54156(7) 0.0424(5) Uani d 1 . .
C C12B 0.1063(2) 0.02586(16) 0.59005(9) 0.0434(5) Uani d 1 . .
H H12B 0.1101 -0.0348 0.6067 0.052 Uiso calc 1 . .
C C13B 0.0330(2) 0.10253(17) 0.61852(9) 0.0429(6) Uani d 1 . .
N N14B -0.0372(2) 0.08652(17) 0.66841(8) 0.0498(5) Uani d 1 . .
H H14B -0.040(3) 0.022(2) 0.6875(11) 0.106(10) Uiso d 1 . .
C C15B -0.1010(3) 0.1710(2) 0.68290(10) 0.0595(7) Uani d 1 . .
H H15B -0.1576 0.1824 0.7150 0.071 Uiso calc 1 . .
C C16B -0.0661(3) 0.23489(18) 0.64171(10) 0.0595(7) Uani d 1 . .
H H16B -0.0954 0.2987 0.6410 0.071 Uiso calc 1 . .
N N17B 0.0186(2) 0.19240(14) 0.60106(8) 0.0516(5) Uani d 1 . .
O O1W 0.5012(3) 0.25241(13) 0.56776(8) 0.0585(5) Uani d 1 . .
H H1W1 0.553(4) 0.189(3) 0.5662(14) 0.172(16) Uiso d 1 . .
H H1W2 0.405(3) 0.252(2) 0.5505(13) 0.107(13) Uiso d 1 . .
O O2W 0.1769(2) 0.25006(14) 0.50022(8) 0.0627(5) Uani d 1 . .
H H2W1 0.168(3) 0.317(3) 0.4924(13) 0.130(13) Uiso d 1 . .
H H2W2 0.118(3) 0.233(2) 0.5328(14) 0.138(12) Uiso 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
C2A N1A C9A . . 103.7(2) ?
N1A C2A N3A . . 114.7(2) ?
N1A C2A N10A . . 125.0(2) ?
N3A C2A N10A . . 120.3(2) ?
C2A N3A C4A . . 105.8(2) ?
C2A N3A H3A . . 125.4(16) ?
C4A N3A H3A . . 128.1(17) ?
C5A C4A N3A . . 132.3(2) ?
C5A C4A C9A . . 122.2(2) ?
N3A C4A C9A . . 105.5(2) ?
C4A C5A C6A . . 117.6(3) ?
C4A C5A H5A . . 121.2 ?
C6A C5A H5A . . 121.2 ?
C5A C6A C7A . . 120.4(3) ?
C5A C6A H6A . . 119.8 ?
C7A C6A H6A . . 119.8 ?
C8A C7A C6A . . 122.5(3) ?
C8A C7A H7A . . 118.8 ?
C6A C7A H7A . . 118.8 ?
C7A C8A C9A . . 117.2(3) ?
C7A C8A H8A . . 121.4 ?
C9A C8A H8A . . 121.4 ?
C8A C9A C4A . . 120.1(3) ?
C8A C9A N1A . . 129.6(3) ?
C4A C9A N1A . . 110.30(19) ?
N11A N10A C2A . . 114.03(19) ?
N11A N10A C10A . . 123.95(18) ?
C2A N10A C10A . . 120.9(2) ?
N10A C10A H10A . . 109.5 ?
N10A C10A H10B . . 109.5 ?
H10A C10A H10B . . 109.5 ?
N10A C10A H10C . . 109.5 ?
H10A C10A H10C . . 109.5 ?
H10B C10A H10C . . 109.5 ?
C12A N11A N10A . . 120.2(2) ?
N11A C12A C13A . . 118.3(2) ?
N11A C12A H12A . . 120.9 ?
C13A C12A H12A . . 120.9 ?
N17A C13A N14A . . 111.9(2) ?
N17A C13A C12A . . 124.2(2) ?
N14A C13A C12A . . 123.8(2) ?
C13A N14A C15A . . 107.1(2) ?
C13A N14A H14A . . 125.4(15) ?
C15A N14A H14A . . 127.2(14) ?
C16A C15A N14A . . 105.9(2) ?
C16A C15A H15A . . 127.1 ?
N14A C15A H15A . . 127.1 ?
C15A C16A N17A . . 110.6(2) ?
C15A C16A H16A . . 124.7 ?
N17A C16A H16A . . 124.7 ?
C13A N17A C16A . . 104.6(2) ?
C2B N1B C9B . . 103.79(18) ?
N1B C2B N10B . . 124.8(2) ?
N1B C2B N3B . . 114.47(18) ?
N10B C2B N3B . . 120.72(19) ?
C2B N3B C4B . . 105.72(19) ?
C2B N3B H3B . . 125.2(14) ?
C4B N3B H3B . . 128.6(14) ?
C5B C4B N3B . . 132.1(2) ?
C5B C4B C9B . . 122.3(2) ?
N3B C4B C9B . . 105.57(19) ?
C4B C5B C6B . . 117.2(2) ?
C4B C5B H5B . . 121.4 ?
C6B C5B H5B . . 121.4 ?
C5B C6B C7B . . 120.9(2) ?
C5B C6B H6B . . 119.5 ?
C7B C6B H6B . . 119.5 ?
C8B C7B C6B . . 121.6(2) ?
C8B C7B H7B . . 119.2 ?
C6B C7B H7B . . 119.2 ?
C7B C8B C9B . . 117.9(2) ?
C7B C8B H8B . . 121.0 ?
C9B C8B H8B . . 121.0 ?
C8B C9B C4B . . 119.9(2) ?
C8B C9B N1B . . 129.6(2) ?
C4B C9B N1B . . 110.45(18) ?
N11B N10B C2B . . 115.02(18) ?
N11B N10B C10B . . 123.78(16) ?
C2B N10B C10B . . 121.15(18) ?
N10B C10B H10D . . 109.5 ?
N10B C10B H10E . . 109.5 ?
H10D C10B H10E . . 109.5 ?
N10B C10B H10F . . 109.5 ?
H10D C10B H10F . . 109.5 ?
H10E C10B H10F . . 109.5 ?
C12B N11B N10B . . 119.13(18) ?
N11B C12B C13B . . 119.5(2) ?
N11B C12B H12B . . 120.3 ?
C13B C12B H12B . . 120.3 ?
N17B C13B N14B . . 111.7(2) ?
N17B C13B C12B . . 127.85(19) ?
N14B C13B C12B . . 120.4(2) ?
C13B N14B C15B . . 106.5(2) ?
C13B N14B H14B . . 122.7(14) ?
C15B N14B H14B . . 130.8(14) ?
C16B C15B N14B . . 106.7(2) ?
C16B C15B H15B . . 126.6 ?
N14B C15B H15B . . 126.6 ?
C15B C16B N17B . . 110.3(2) ?
C15B C16B H16B . . 124.8 ?
N17B C16B H16B . . 124.8 ?
C13B N17B C16B . . 104.75(19) ?
H1W1 O1W H1W2 . . 111(3) ?
H2W1 O2W H2W2 . . 111(2) ?
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
N1A C2A . 1.304(3) ?
N1A C9A . 1.397(3) ?
C2A N3A . 1.359(3) ?
C2A N10A . 1.374(3) ?
N3A C4A . 1.384(3) ?
N3A H3A . 0.88(2) ?
C4A C5A . 1.376(3) ?
C4A C9A . 1.389(3) ?
C5A C6A . 1.380(3) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.381(4) ?
C6A H6A . 0.9300 ?
C7A C8A . 1.381(4) ?
C7A H7A . 0.9300 ?
C8A C9A . 1.388(3) ?
C8A H8A . 0.9300 ?
N10A N11A . 1.360(2) ?
N10A C10A . 1.445(3) ?
C10A H10A . 0.9600 ?
C10A H10B . 0.9600 ?
C10A H10C . 0.9600 ?
N11A C12A . 1.280(2) ?
C12A C13A . 1.438(3) ?
C12A H12A . 0.9300 ?
C13A N17A . 1.320(2) ?
C13A N14A . 1.349(3) ?
N14A C15A . 1.362(3) ?
N14A H14A . 1.02(2) ?
C15A C16A . 1.357(3) ?
C15A H15A . 0.9300 ?
C16A N17A . 1.371(3) ?
C16A H16A . 0.9300 ?
N1B C2B . 1.311(2) ?
N1B C9B . 1.396(2) ?
C2B N10B . 1.365(2) ?
C2B N3B . 1.367(3) ?
N3B C4B . 1.386(2) ?
N3B H3B . 0.91(2) ?
C4B C5B . 1.377(3) ?
C4B C9B . 1.392(3) ?
C5B C6B . 1.377(3) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.388(3) ?
C6B H6B . 0.9300 ?
C7B C8B . 1.377(3) ?
C7B H7B . 0.9300 ?
C8B C9B . 1.382(3) ?
C8B H8B . 0.9300 ?
N10B N11B . 1.357(2) ?
N10B C10B . 1.454(2) ?
C10B H10D . 0.9600 ?
C10B H10E . 0.9600 ?
C10B H10F . 0.9600 ?
N11B C12B . 1.280(2) ?
C12B C13B . 1.435(3) ?
C12B H12B . 0.9300 ?
C13B N17B . 1.323(3) ?
C13B N14B . 1.354(2) ?
N14B C15B . 1.360(3) ?
N14B H14B . 1.00(3) ?
C15B C16B . 1.349(3) ?
C15B H15B . 0.9300 ?
C16B N17B . 1.369(2) ?
C16B H16B . 0.9300 ?
O1W H1W1 . 1.00(4) ?
O1W H1W2 . 0.82(3) ?
O2W H2W1 . 0.96(4) ?
O2W H2W2 . 0.97(3) ?
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
N3A H3A O1W . 0.88(2) 2.08(2) 2.944(3) 168(2)
N14A H14A O1W . 1.02(2) 1.89(2) 2.904(3) 177(2)
N3B H3B O2W . 0.91(2) 2.00(2) 2.902(3) 172(2)
N14B H14B N17A 2_546 1.00(3) 1.90(3) 2.894(3) 172(2)
O1W H1W1 N1B 3_656 1.00(4) 1.82(4) 2.813(3) 172(3)
O1W H1W2 O2W . 0.82(3) 2.03(3) 2.854(3) 175(3)
O2W H2W1 N1A 3_666 0.96(4) 1.88(4) 2.825(3) 167(3)
O2W H2W2 N17B . 0.97(3) 1.93(3) 2.893(2) 175(3)
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
C9A N1A C2A N3A . . . . 0.2(3) ?
C9A N1A C2A N10A . . . . 178.6(2) ?
N1A C2A N3A C4A . . . . -0.3(3) ?
N10A C2A N3A C4A . . . . -178.80(19) ?
C2A N3A C4A C5A . . . . -179.9(2) ?
C2A N3A C4A C9A . . . . 0.3(2) ?
N3A C4A C5A C6A . . . . -179.4(2) ?
C9A C4A C5A C6A . . . . 0.4(3) ?
C4A C5A C6A C7A . . . . -0.6(3) ?
C5A C6A C7A C8A . . . . 0.5(4) ?
C6A C7A C8A C9A . . . . -0.1(4) ?
C7A C8A C9A C4A . . . . -0.1(3) ?
C7A C8A C9A N1A . . . . 179.9(2) ?
C5A C4A C9A C8A . . . . 0.0(3) ?
N3A C4A C9A C8A . . . . 179.79(19) ?
C5A C4A C9A N1A . . . . 180.0(2) ?
N3A C4A C9A N1A . . . . -0.2(2) ?
C2A N1A C9A C8A . . . . -180.0(2) ?
C2A N1A C9A C4A . . . . 0.1(2) ?
N1A C2A N10A N11A . . . . 171.11(19) ?
N3A C2A N10A N11A . . . . -10.6(3) ?
N1A C2A N10A C10A . . . . 2.5(3) ?
N3A C2A N10A C10A . . . . -179.1(2) ?
C2A N10A N11A C12A . . . . -170.73(19) ?
C10A N10A N11A C12A . . . . -2.6(3) ?
N10A N11A C12A C13A . . . . 177.65(18) ?
N11A C12A C13A N17A . . . . -172.8(2) ?
N11A C12A C13A N14A . . . . 4.4(3) ?
N17A C13A N14A C15A . . . . 0.8(3) ?
C12A C13A N14A C15A . . . . -176.7(2) ?
C13A N14A C15A C16A . . . . -0.9(3) ?
N14A C15A C16A N17A . . . . 0.7(3) ?
N14A C13A N17A C16A . . . . -0.3(3) ?
C12A C13A N17A C16A . . . . 177.2(2) ?
C15A C16A N17A C13A . . . . -0.3(3) ?
C9B N1B C2B N10B . . . . 179.95(17) ?
C9B N1B C2B N3B . . . . -0.1(2) ?
N1B C2B N3B C4B . . . . 0.0(2) ?
N10B C2B N3B C4B . . . . 179.92(16) ?
C2B N3B C4B C5B . . . . -180.0(2) ?
C2B N3B C4B C9B . . . . 0.2(2) ?
N3B C4B C5B C6B . . . . 178.7(2) ?
C9B C4B C5B C6B . . . . -1.5(3) ?
C4B C5B C6B C7B . . . . 0.9(3) ?
C5B C6B C7B C8B . . . . 0.0(4) ?
C6B C7B C8B C9B . . . . -0.5(3) ?
C7B C8B C9B C4B . . . . -0.1(3) ?
C7B C8B C9B N1B . . . . -178.65(19) ?
C5B C4B C9B C8B . . . . 1.1(3) ?
N3B C4B C9B C8B . . . . -179.06(17) ?
C5B C4B C9B N1B . . . . 179.90(18) ?
N3B C4B C9B N1B . . . . -0.2(2) ?
C2B N1B C9B C8B . . . . 178.9(2) ?
C2B N1B C9B C4B . . . . 0.2(2) ?
N1B C2B N10B N11B . . . . 175.63(17) ?
N3B C2B N10B N11B . . . . -4.3(2) ?
N1B C2B N10B C10B . . . . -6.8(3) ?
N3B C2B N10B C10B . . . . 173.23(18) ?
C2B N10B N11B C12B . . . . -178.78(17) ?
C10B N10B N11B C12B . . . . 3.7(3) ?
N10B N11B C12B C13B . . . . -179.63(16) ?
N11B C12B C13B N17B . . . . -0.5(3) ?
N11B C12B C13B N14B . . . . 177.31(18) ?
N17B C13B N14B C15B . . . . 0.6(2) ?
C12B C13B N14B C15B . . . . -177.46(18) ?
C13B N14B C15B C16B . . . . -0.5(2) ?
N14B C15B C16B N17B . . . . 0.2(3) ?
N14B C13B N17B C16B . . . . -0.5(2) ?
C12B C13B N17B C16B . . . . 177.40(19) ?
C15B C16B N17B C13B . . . . 0.2(2) ?

_cod_database_fobs_code 2022108
