#------------------------------------------------------------------------------
#$Date: 2022-12-20 12:58:25 +0200 (Tue, 20 Dec 2022) $
#$Revision: 279947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022109.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_2022109
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          'C13 H14 N6, 1.25H2 O'
_chemical_formula_moiety         'C13 H14 N6, 5/4(H2 O)'
_chemical_formula_sum            'C13 H16.5 N6 O1.25'
_chemical_formula_weight         276.82
_chemical_name_systematic
'2-{(2E)-1-Methyl-2-[(1-methyl-1H-imidazol-2-yl)methylidene]hydrazinyl}-1H-benzimidazole hydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.760(2)
_cell_angle_beta                 97.854(2)
_cell_angle_gamma                103.408(2)
_cell_formula_units_Z            8
_cell_length_a                   9.1836(3)
_cell_length_b                   16.5814(4)
_cell_length_c                   20.8041(6)
_cell_measurement_reflns_used    24014
_cell_measurement_temperature    130.0(10)
_cell_measurement_theta_max      75.9440
_cell_measurement_theta_min      2.8920
_cell_volume                     2879.43(15)
_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      130.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku SuperNova diffractometer with an Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51173
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         77.159
_diffrn_reflns_theta_min         2.273
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.271
_refine_ls_extinction_coef       0.00062(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0467
_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)+(0.0801P)²+0.6386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                9917
_reflns_number_total             11893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ef3005sup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;

2022-12-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H66 N24 O5'
_cod_original_formula_weight         1107.28
_cod_original_formula_moiety         '4(C13 H14 N6), 5(H2 O)'
_cod_original_formula_iupac          '4C13 H14 N6, 5H2 O'
_cod_original_formula_units_Z            2
_cod_database_code               2022109
_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, -y, -z'
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 0.1006(2) 0.65283(9) 0.30680(7) 0.0529(4) Uani d 1 . .
C C2A 0.2002(2) 0.70535(10) 0.36361(8) 0.0439(4) Uani d 1 . .
N N3A 0.31496(17) 0.67284(8) 0.38354(8) 0.0476(3) Uani d 1 . .
H H3A 0.3911 0.6988 0.4199 0.057 Uiso calc 1 . .
C C4A 0.2878(2) 0.59034(10) 0.33486(10) 0.0527(5) Uani d 1 . .
C C5A 0.3646(3) 0.52657(11) 0.32779(13) 0.0681(6) Uani d 1 . .
H H5A 0.4545 0.5343 0.3603 0.082 Uiso calc 1 . .
C C6A 0.3036(3) 0.45072(12) 0.27088(15) 0.0802(8) Uani d 1 . .
H H6A 0.3537 0.4058 0.2641 0.096 Uiso calc 1 . .
C C7A 0.1718(4) 0.43884(13) 0.22374(13) 0.0802(8) Uani d 1 . .
H H7A 0.1339 0.3859 0.1856 0.096 Uiso calc 1 . .
C C8A 0.0938(3) 0.50202(12) 0.23071(10) 0.0696(6) Uani d 1 . .
H H8A 0.0032 0.4935 0.1983 0.084 Uiso calc 1 . .
C C9A 0.1543(3) 0.57897(11) 0.28765(9) 0.0557(5) Uani d 1 . .
N N10A 0.19294(16) 0.78744(8) 0.39994(7) 0.0433(3) Uani d 1 . .
C C10A 0.0724(2) 0.82248(11) 0.37705(9) 0.0489(4) Uani d 1 . .
H H10A 0.0169 0.8378 0.4137 0.073 Uiso calc 1 . .
H H10B 0.0012 0.7782 0.3360 0.073 Uiso calc 1 . .
H H10C 0.1178 0.8751 0.3660 0.073 Uiso calc 1 . .
N N11A 0.30574(15) 0.83167(8) 0.45715(7) 0.0405(3) Uani d 1 . .
C C12A 0.30878(17) 0.90948(9) 0.49366(8) 0.0392(3) Uani d 1 . .
H H12A 0.2353 0.9367 0.4800 0.047 Uiso calc 1 . .
C C13A 0.42641(17) 0.95447(9) 0.55576(8) 0.0388(3) Uani d 1 . .
N N14A 0.43848(15) 1.03703(8) 0.59762(7) 0.0390(3) Uani d 1 . .
C C14A 0.3458(2) 1.09420(10) 0.58572(9) 0.0445(4) Uani d 1 . .
H H14A 0.3602 1.1071 0.5435 0.067 Uiso calc 1 . .
H H14B 0.3776 1.1492 0.6247 0.067 Uiso calc 1 . .
H H14C 0.2373 1.0646 0.5809 0.067 Uiso calc 1 . .
C C15A 0.55619(18) 1.05772(10) 0.65305(8) 0.0424(3) Uani d 1 . .
H H15A 0.5916 1.1107 0.6912 0.051 Uiso calc 1 . .
C C16A 0.61218(19) 0.98671(10) 0.64232(9) 0.0442(3) Uani d 1 . .
H H16A 0.6952 0.9825 0.6726 0.053 Uiso calc 1 . .
N N17A 0.53181(15) 0.92211(8) 0.58154(7) 0.0426(3) Uani d 1 . .
N N1B -0.12074(14) 0.77801(8) 0.50452(7) 0.0394(3) Uani d 1 . .
C C2B -0.03609(17) 0.72259(10) 0.49817(8) 0.0377(3) Uani d 1 . .
N N3B 0.09466(14) 0.75019(8) 0.54767(6) 0.0368(3) Uani d 1 . .
H H3B 0.1639 0.7220 0.5513 0.044 Uiso calc 1 . .
C C4B 0.09702(16) 0.83176(9) 0.59129(8) 0.0350(3) Uani d 1 . .
C C5B 0.19983(17) 0.89038(10) 0.65015(8) 0.0390(3) Uani d 1 . .
H H5B 0.2907 0.8787 0.6680 0.047 Uiso calc 1 . .
C C6B 0.16441(17) 0.96739(10) 0.68222(8) 0.0399(3) Uani d 1 . .
H H6B 0.2323 1.0091 0.7229 0.048 Uiso calc 1 . .
C C7B 0.03097(18) 0.98443(10) 0.65567(8) 0.0402(3) Uani d 1 . .
H H7B 0.0095 1.0373 0.6789 0.048 Uiso calc 1 . .
C C8B -0.07084(17) 0.92560(10) 0.59604(8) 0.0397(3) Uani d 1 . .
H H8B -0.1607 0.9379 0.5778 0.048 Uiso calc 1 . .
C C9B -0.03759(16) 0.84811(9) 0.56367(8) 0.0367(3) Uani d 1 . .
N N10B -0.07246(15) 0.64388(8) 0.44646(7) 0.0423(3) Uani d 1 . .
C C10B -0.2115(2) 0.61264(12) 0.39344(10) 0.0536(4) Uani d 1 . .
H H10D -0.1855 0.5991 0.3481 0.080 Uiso calc 1 . .
H H10E -0.2648 0.6582 0.3991 0.080 Uiso calc 1 . .
H H10F -0.2783 0.5595 0.3971 0.080 Uiso calc 1 . .
N N11B 0.02528(15) 0.59472(8) 0.45275(7) 0.0409(3) Uani d 1 . .
C C12B -0.00486(19) 0.51711(10) 0.40921(9) 0.0432(3) Uani d 1 . .
H H12B -0.0940 0.4937 0.3731 0.052 Uiso calc 1 . .
C C13B 0.10147(18) 0.46625(10) 0.41691(9) 0.0431(4) Uani d 1 . .
N N14B 0.07809(16) 0.38259(8) 0.37481(7) 0.0455(3) Uani d 1 . .
C C14B -0.0531(2) 0.33053(11) 0.31835(9) 0.0534(4) Uani d 1 . .
H H14D -0.1476 0.3261 0.3357 0.080 Uiso calc 1 . .
H H14E -0.0425 0.2716 0.2982 0.080 Uiso calc 1 . .
H H14F -0.0575 0.3590 0.2831 0.080 Uiso calc 1 . .
C C15B 0.2000(2) 0.35555(11) 0.39614(10) 0.0513(4) Uani d 1 . .
H H15B 0.2165 0.3000 0.3767 0.062 Uiso calc 1 . .
C C16B 0.2936(2) 0.42408(11) 0.45094(10) 0.0520(4) Uani d 1 . .
H H16B 0.3876 0.4238 0.4763 0.062 Uiso calc 1 . .
N N17B 0.23158(16) 0.49358(9) 0.46407(8) 0.0478(3) Uani d 1 . .
N N1C 0.90144(15) 0.77482(8) 0.91446(7) 0.0429(3) Uani d 1 . .
C C2C 0.77356(17) 0.73583(9) 0.92967(8) 0.0392(3) Uani d 1 . .
N N3C 0.64301(15) 0.72889(8) 0.88699(7) 0.0422(3) Uani d 1 . .
H H3C 0.5486 0.7052 0.8895 0.051 Uiso calc 1 . .
C C4C 0.68662(19) 0.76641(9) 0.83840(9) 0.0423(3) Uani d 1 . .
C C5C 0.6040(2) 0.77749(11) 0.78278(10) 0.0509(4) Uani d 1 . .
H H5C 0.4951 0.7593 0.7721 0.061 Uiso calc 1 . .
C C6C 0.6872(2) 0.81654(11) 0.74279(10) 0.0563(4) Uani d 1 . .
H H6C 0.6339 0.8249 0.7039 0.068 Uiso calc 1 . .
C C7C 0.8469(2) 0.84344(11) 0.75901(10) 0.0562(5) Uani d 1 . .
H H7C 0.9005 0.8697 0.7308 0.067 Uiso calc 1 . .
C C8C 0.9292(2) 0.83277(10) 0.81533(9) 0.0507(4) Uani d 1 . .
H H8C 1.0382 0.8514 0.8261 0.061 Uiso calc 1 . .
C C9C 0.84778(19) 0.79387(9) 0.85592(8) 0.0426(3) Uani d 1 . .
N N10C 0.77001(15) 0.70443(8) 0.98395(7) 0.0429(3) Uani d 1 . .
C C10C 0.90810(19) 0.71395(11) 1.03182(9) 0.0487(4) Uani d 1 . .
H H10G 0.9090 0.7529 1.0775 0.073 Uiso calc 1 . .
H H10H 0.9981 0.7392 1.0160 0.073 Uiso calc 1 . .
H H10I 0.9107 0.6562 1.0344 0.073 Uiso calc 1 . .
N N11C 0.62613(15) 0.66466(8) 0.98822(7) 0.0424(3) Uani d 1 . .
C C12C 0.60595(19) 0.63293(10) 1.03705(9) 0.0438(4) Uani d 1 . .
H H12C 0.6889 0.6368 1.0716 0.053 Uiso calc 1 . .
C C13C 0.4465(2) 0.59059(10) 1.03555(9) 0.0467(4) Uani d 1 . .
N N14C 0.40234(17) 0.55088(9) 1.08143(8) 0.0496(3) Uani d 1 . .
C C14C 0.4992(2) 0.53727(12) 1.13622(10) 0.0565(5) Uani d 1 . .
H H14G 0.5441 0.4901 1.1165 0.085 Uiso calc 1 . .
H H14H 0.4375 0.5208 1.1678 0.085 Uiso calc 1 . .
H H14I 0.5813 0.5916 1.1614 0.085 Uiso calc 1 . .
C C15C 0.2457(2) 0.52005(11) 1.06339(11) 0.0570(5) Uani d 1 . .
H H15C 0.1807 0.4896 1.0859 0.068 Uiso calc 1 . .
C C16C 0.2012(2) 0.54155(12) 1.00693(11) 0.0577(5) Uani d 1 . .
H H16C 0.0980 0.5279 0.9831 0.069 Uiso calc 1 . .
N N17C 0.32713(16) 0.58581(9) 0.98952(8) 0.0508(3) Uani d 1 . .
N N1D 0.69809(15) 0.84644(8) 1.14451(7) 0.0399(3) Uani d 1 . .
C C2D 0.62430(17) 0.85759(9) 1.09017(8) 0.0370(3) Uani d 1 . .
N N3D 0.46901(14) 0.82471(8) 1.07649(7) 0.0382(3) Uani d 1 . .
H H3D 0.4022 0.8257 1.0423 0.046 Uiso calc 1 . .
C C4D 0.43775(19) 0.78909(9) 1.12775(8) 0.0405(3) Uani d 1 . .
C C5D 0.3007(2) 0.74768(10) 1.14076(9) 0.0480(4) Uani d 1 . .
H H5D 0.2043 0.7397 1.1127 0.058 Uiso calc 1 . .
C C6D 0.3122(2) 0.71870(11) 1.19686(10) 0.0535(4) Uani d 1 . .
H H6D 0.2212 0.6900 1.2076 0.064 Uiso calc 1 . .
C C7D 0.4533(2) 0.73041(11) 1.23789(9) 0.0531(4) Uani d 1 . .
H H7D 0.4561 0.7089 1.2756 0.064 Uiso calc 1 . .
C C8D 0.5903(2) 0.77276(10) 1.22529(8) 0.0477(4) Uani d 1 . .
H H8D 0.6864 0.7810 1.2538 0.057 Uiso calc 1 . .
C C9D 0.58099(19) 0.80276(10) 1.16908(8) 0.0412(3) Uani d 1 . .
N N10D 0.69364(14) 0.89884(8) 1.04912(6) 0.0378(3) Uani d 1 . .
C C10D 0.85700(17) 0.94191(11) 1.06742(8) 0.0431(3) Uani d 1 . .
H H10J 0.9040 0.9174 1.0296 0.065 Uiso calc 1 . .
H H10K 0.9028 0.9324 1.1090 0.065 Uiso calc 1 . .
H H10L 0.8748 1.0051 1.0761 0.065 Uiso calc 1 . .
N N11D 0.59626(14) 0.90323(8) 0.99588(6) 0.0362(3) Uani d 1 . .
C C12D 0.65110(16) 0.94564(9) 0.95770(7) 0.0357(3) Uani d 1 . .
H H12D 0.7577 0.9746 0.9672 0.043 Uiso calc 1 . .
C C13D 0.54862(16) 0.94869(9) 0.90029(7) 0.0346(3) Uani d 1 . .
N N14D 0.59963(13) 0.99073(7) 0.85647(6) 0.0346(2) Uani d 1 . .
C C14D 0.75707(17) 1.03912(10) 0.86089(9) 0.0414(3) Uani d 1 . .
H H14J 0.7978 1.0841 0.9064 0.062 Uiso calc 1 . .
H H14K 0.7590 1.0673 0.8255 0.062 Uiso calc 1 . .
H H14L 0.8202 0.9984 0.8537 0.062 Uiso calc 1 . .
C C15D 0.47602(17) 0.97874(10) 0.80676(8) 0.0390(3) Uani d 1 . .
H H15D 0.4755 1.0001 0.7690 0.047 Uiso calc 1 . .
C C16D 0.35309(18) 0.92978(11) 0.82211(8) 0.0421(3) Uani d 1 . .
H H16D 0.2508 0.9112 0.7960 0.051 Uiso calc 1 . .
N N17D 0.39775(14) 0.91102(8) 0.88071(6) 0.0385(3) Uani d 1 . .
O O1W 0.99057(19) 0.83613(13) 0.20951(8) 0.0822(5) Uani d 1 . .
H H1WA 0.9140 0.8453 0.1911 0.123 Uiso d 1 . .
H H1WB 0.9686 0.7696 0.2074 0.123 Uiso d 1 . .
O O2W 0.32669(13) 0.66353(8) 0.56699(7) 0.0546(3) Uani d 1 . .
H H2WA 0.4146 0.6897 0.5630 0.082 Uiso d 1 . .
H H2WB 0.2992 0.6084 0.5292 0.082 Uiso d 1 . .
O O3W 0.32990(14) 0.66653(8) 0.88886(7) 0.0541(3) Uani d 1 . .
H H3WA 0.2933 0.7092 0.9038 0.081 Uiso d 1 . .
H H3WB 0.3377 0.6452 0.9214 0.081 Uiso d 1 . .
O O4W 0.23582(13) 0.81835(8) 0.95918(6) 0.0492(3) Uani d 1 . .
H H4WA 0.2838 0.8587 0.9373 0.074 Uiso d 1 . .
H H4WB 0.1391 0.8096 0.9460 0.074 Uiso d 1 . .
O O5W 0.55630(13) 0.74966(7) 0.50868(7) 0.0528(3) Uani d 1 . .
H H5WA 0.6494 0.7521 0.5115 0.079 Uiso d 1 . .
H H5WB 0.5606 0.7994 0.5341 0.079 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 . . 103.78(16) ?
N1A C2A N3A . . 114.56(14) ?
N1A C2A N10A . . 123.71(16) ?
N3A C2A N10A . . 121.71(16) ?
C2A N3A C4A . . 106.10(16) ?
C2A N3A H3A . . 127.0 ?
C4A N3A H3A . . 127.0 ?
C5A C4A N3A . . 132.7(2) ?
C5A C4A C9A . . 121.98(18) ?
N3A C4A C9A . . 105.29(15) ?
C4A C5A C6A . . 116.7(2) ?
C4A C5A H5A . . 121.6 ?
C6A C5A H5A . . 121.6 ?
C7A C6A C5A . . 121.8(2) ?
C7A C6A H6A . . 119.1 ?
C5A C6A H6A . . 119.1 ?
C6A C7A C8A . . 121.8(2) ?
C6A C7A H7A . . 119.1 ?
C8A C7A H7A . . 119.1 ?
C7A C8A C9A . . 117.0(3) ?
C7A C8A H8A . . 121.5 ?
C9A C8A H8A . . 121.5 ?
N1A C9A C4A . . 110.27(16) ?
N1A C9A C8A . . 129.0(2) ?
C4A C9A C8A . . 120.69(19) ?
N11A N10A C2A . . 115.08(14) ?
N11A N10A C10A . . 123.70(12) ?
C2A N10A C10A . . 121.21(15) ?
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 . . 119.16(13) ?
N11A C12A C13A . . 118.48(14) ?
N11A C12A H12A . . 120.8 ?
C13A C12A H12A . . 120.8 ?
N17A C13A N14A . . 111.08(14) ?
N17A C13A C12A . . 126.33(13) ?
N14A C13A C12A . . 122.54(14) ?
C13A N14A C15A . . 107.26(13) ?
C13A N14A C14A . . 126.95(14) ?
C15A N14A C14A . . 125.78(13) ?
N14A C14A H14A . . 109.5 ?
N14A C14A H14B . . 109.5 ?
H14A C14A H14B . . 109.5 ?
N14A C14A H14C . . 109.5 ?
H14A C14A H14C . . 109.5 ?
H14B C14A H14C . . 109.5 ?
C16A C15A N14A . . 105.98(14) ?
C16A C15A H15A . . 127.0 ?
N14A C15A H15A . . 127.0 ?
C15A C16A N17A . . 110.56(15) ?
C15A C16A H16A . . 124.7 ?
N17A C16A H16A . . 124.7 ?
C13A N17A C16A . . 105.12(13) ?
C2B N1B C9B . . 103.44(12) ?
N1B C2B N3B . . 114.71(13) ?
N1B C2B N10B . . 124.31(14) ?
N3B C2B N10B . . 120.97(13) ?
C2B N3B C4B . . 106.24(12) ?
C2B N3B H3B . . 126.9 ?
C4B N3B H3B . . 126.9 ?
C5B C4B N3B . . 132.40(13) ?
C5B C4B C9B . . 122.38(13) ?
N3B C4B C9B . . 105.22(13) ?
C4B C5B C6B . . 117.05(14) ?
C4B C5B H5B . . 121.5 ?
C6B C5B H5B . . 121.5 ?
C5B C6B C7B . . 121.28(15) ?
C5B C6B H6B . . 119.4 ?
C7B C6B H6B . . 119.4 ?
C8B C7B C6B . . 121.28(14) ?
C8B C7B H7B . . 119.4 ?
C6B C7B H7B . . 119.4 ?
C7B C8B C9B . . 118.12(14) ?
C7B C8B H8B . . 120.9 ?
C9B C8B H8B . . 120.9 ?
C8B C9B N1B . . 129.71(14) ?
C8B C9B C4B . . 119.89(14) ?
N1B C9B C4B . . 110.40(12) ?
N11B N10B C2B . . 114.33(13) ?
N11B N10B C10B . . 123.33(13) ?
C2B N10B C10B . . 122.09(13) ?
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 . . 119.05(14) ?
N11B C12B C13B . . 117.95(16) ?
N11B C12B H12B . . 121.0 ?
C13B C12B H12B . . 121.0 ?
N17B C13B N14B . . 111.38(14) ?
N17B C13B C12B . . 125.96(15) ?
N14B C13B C12B . . 122.66(16) ?
C13B N14B C15B . . 106.99(15) ?
C13B N14B C14B . . 126.85(14) ?
C15B N14B C14B . . 126.15(14) ?
N14B C14B H14D . . 109.5 ?
N14B C14B H14E . . 109.5 ?
H14D C14B H14E . . 109.5 ?
N14B C14B H14F . . 109.5 ?
H14D C14B H14F . . 109.5 ?
H14E C14B H14F . . 109.5 ?
C16B C15B N14B . . 106.48(15) ?
C16B C15B H15B . . 126.8 ?
N14B C15B H15B . . 126.8 ?
C15B C16B N17B . . 109.95(17) ?
C15B C16B H16B . . 125.0 ?
N17B C16B H16B . . 125.0 ?
C13B N17B C16B . . 105.20(15) ?
C2C N1C C9C . . 103.35(14) ?
N1C C2C N3C . . 114.51(14) ?
N1C C2C N10C . . 124.21(15) ?
N3C C2C N10C . . 121.28(13) ?
C2C N3C C4C . . 106.68(13) ?
C2C N3C H3C . . 126.7 ?
C4C N3C H3C . . 126.7 ?
C5C C4C N3C . . 132.55(15) ?
C5C C4C C9C . . 122.48(15) ?
N3C C4C C9C . . 104.96(15) ?
C4C C5C C6C . . 117.20(18) ?
C4C C5C H5C . . 121.4 ?
C6C C5C H5C . . 121.4 ?
C7C C6C C5C . . 121.11(19) ?
C7C C6C H6C . . 119.4 ?
C5C C6C H6C . . 119.4 ?
C8C C7C C6C . . 121.40(16) ?
C8C C7C H7C . . 119.3 ?
C6C C7C H7C . . 119.3 ?
C7C C8C C9C . . 118.23(17) ?
C7C C8C H8C . . 120.9 ?
C9C C8C H8C . . 120.9 ?
C8C C9C N1C . . 129.92(16) ?
C8C C9C C4C . . 119.58(17) ?
N1C C9C C4C . . 110.50(13) ?
N11C N10C C2C . . 113.81(14) ?
N11C N10C C10C . . 123.92(13) ?
C2C N10C C10C . . 122.27(13) ?
N10C C10C H10G . . 109.5 ?
N10C C10C H10H . . 109.5 ?
H10G C10C H10H . . 109.5 ?
N10C C10C H10I . . 109.5 ?
H10G C10C H10I . . 109.5 ?
H10H C10C H10I . . 109.5 ?
C12C N11C N10C . . 120.35(15) ?
N11C C12C C13C . . 115.28(16) ?
N11C C12C H12C . . 122.4 ?
C13C C12C H12C . . 122.4 ?
N17C C13C N14C . . 111.55(15) ?
N17C C13C C12C . . 124.43(15) ?
N14C C13C C12C . . 124.02(17) ?
C13C N14C C15C . . 106.53(16) ?
C13C N14C C14C . . 128.00(15) ?
C15C N14C C14C . . 125.34(15) ?
N14C C14C H14G . . 109.5 ?
N14C C14C H14H . . 109.5 ?
H14G C14C H14H . . 109.5 ?
N14C C14C H14I . . 109.5 ?
H14G C14C H14I . . 109.5 ?
H14H C14C H14I . . 109.5 ?
C16C C15C N14C . . 106.55(15) ?
C16C C15C H15C . . 126.7 ?
N14C C15C H15C . . 126.7 ?
C15C C16C N17C . . 110.05(18) ?
C15C C16C H16C . . 125.0 ?
N17C C16C H16C . . 125.0 ?
C13C N17C C16C . . 105.31(16) ?
C2D N1D C9D . . 103.61(13) ?
N1D C2D N3D . . 114.82(13) ?
N1D C2D N10D . . 124.58(14) ?
N3D C2D N10D . . 120.60(13) ?
C2D N3D C4D . . 105.70(13) ?
C2D N3D H3D . . 127.1 ?
C4D N3D H3D . . 127.1 ?
C5D C4D N3D . . 131.83(16) ?
C5D C4D C9D . . 122.71(15) ?
N3D C4D C9D . . 105.46(13) ?
C6D C5D C4D . . 116.41(18) ?
C6D C5D H5D . . 121.8 ?
C4D C5D H5D . . 121.8 ?
C5D C6D C7D . . 121.78(16) ?
C5D C6D H6D . . 119.1 ?
C7D C6D H6D . . 119.1 ?
C6D C7D C8D . . 121.77(16) ?
C6D C7D H7D . . 119.1 ?
C8D C7D H7D . . 119.1 ?
C7D C8D C9D . . 117.27(17) ?
C7D C8D H8D . . 121.4 ?
C9D C8D H8D . . 121.4 ?
N1D C9D C8D . . 129.54(16) ?
N1D C9D C4D . . 110.42(13) ?
C8D C9D C4D . . 120.04(15) ?
N11D N10D C2D . . 114.96(12) ?
N11D N10D C10D . . 123.91(12) ?
C2D N10D C10D . . 120.79(13) ?
N10D C10D H10J . . 109.5 ?
N10D C10D H10K . . 109.5 ?
H10J C10D H10K . . 109.5 ?
N10D C10D H10L . . 109.5 ?
H10J C10D H10L . . 109.5 ?
H10K C10D H10L . . 109.5 ?
C12D N11D N10D . . 118.81(13) ?
N11D C12D C13D . . 118.92(13) ?
N11D C12D H12D . . 120.5 ?
C13D C12D H12D . . 120.5 ?
N17D C13D N14D . . 110.93(13) ?
N17D C13D C12D . . 126.99(12) ?
N14D C13D C12D . . 122.06(13) ?
C15D N14D C13D . . 107.45(12) ?
C15D N14D C14D . . 125.57(12) ?
C13D N14D C14D . . 126.98(13) ?
N14D C14D H14J . . 109.5 ?
N14D C14D H14K . . 109.5 ?
H14J C14D H14K . . 109.5 ?
N14D C14D H14L . . 109.5 ?
H14J C14D H14L . . 109.5 ?
H14K C14D H14L . . 109.5 ?
N14D C15D C16D . . 106.04(13) ?
N14D C15D H15D . . 127.0 ?
C16D C15D H15D . . 127.0 ?
C15D C16D N17D . . 110.57(14) ?
C15D C16D H16D . . 124.7 ?
N17D C16D H16D . . 124.7 ?
C13D N17D C16D . . 105.01(12) ?
H1WA O1W H1WB . . 111.3 ?
H2WA O2W H2WB . . 102.5 ?
H3WA O3W H3WB . . 104.5 ?
H4WA O4W H4WB . . 104.9 ?
H5WA O5W H5WB . . 102.2 ?
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 . 1.317(2) ?
N1A C9A . 1.398(2) ?
C2A N3A . 1.359(2) ?
C2A N10A . 1.3753(19) ?
N3A C4A . 1.390(2) ?
N3A H3A . 0.8800 ?
C4A C5A . 1.386(3) ?
C4A C9A . 1.400(3) ?
C5A C6A . 1.389(3) ?
C5A H5A . 0.9500 ?
C6A C7A . 1.385(4) ?
C6A H6A . 0.9500 ?
C7A C8A . 1.386(3) ?
C7A H7A . 0.9500 ?
C8A C9A . 1.400(3) ?
C8A H8A . 0.9500 ?
N10A N11A . 1.354(2) ?
N10A C10A . 1.450(2) ?
C10A H10A . 0.9800 ?
C10A H10B . 0.9800 ?
C10A H10C . 0.9800 ?
N11A C12A . 1.2863(19) ?
C12A C13A . 1.443(2) ?
C12A H12A . 0.9500 ?
C13A N17A . 1.333(2) ?
C13A N14A . 1.3639(18) ?
N14A C15A . 1.369(2) ?
N14A C14A . 1.462(2) ?
C14A H14A . 0.9800 ?
C14A H14B . 0.9800 ?
C14A H14C . 0.9800 ?
C15A C16A . 1.364(2) ?
C15A H15A . 0.9500 ?
C16A N17A . 1.374(2) ?
C16A H16A . 0.9500 ?
N1B C2B . 1.3250(19) ?
N1B C9B . 1.398(2) ?
C2B N3B . 1.359(2) ?
C2B N10B . 1.365(2) ?
N3B C4B . 1.3879(18) ?
N3B H3B . 0.8800 ?
C4B C5B . 1.381(2) ?
C4B C9B . 1.408(2) ?
C5B C6B . 1.394(2) ?
C5B H5B . 0.9500 ?
C6B C7B . 1.397(2) ?
C6B H6B . 0.9500 ?
C7B C8B . 1.388(2) ?
C7B H7B . 0.9500 ?
C8B C9B . 1.392(2) ?
C8B H8B . 0.9500 ?
N10B N11B . 1.3624(18) ?
N10B C10B . 1.447(2) ?
C10B H10D . 0.9800 ?
C10B H10E . 0.9800 ?
C10B H10F . 0.9800 ?
N11B C12B . 1.283(2) ?
C12B C13B . 1.452(2) ?
C12B H12B . 0.9500 ?
C13B N17B . 1.330(2) ?
C13B N14B . 1.359(2) ?
N14B C15B . 1.365(2) ?
N14B C14B . 1.457(2) ?
C14B H14D . 0.9800 ?
C14B H14E . 0.9800 ?
C14B H14F . 0.9800 ?
C15B C16B . 1.364(3) ?
C15B H15B . 0.9500 ?
C16B N17B . 1.375(2) ?
C16B H16B . 0.9500 ?
N1C C2C . 1.3285(18) ?
N1C C9C . 1.398(2) ?
C2C N3C . 1.351(2) ?
C2C N10C . 1.374(2) ?
N3C C4C . 1.3882(19) ?
N3C H3C . 0.8800 ?
C4C C5C . 1.377(3) ?
C4C C9C . 1.405(2) ?
C5C C6C . 1.396(2) ?
C5C H5C . 0.9500 ?
C6C C7C . 1.393(3) ?
C6C H6C . 0.9500 ?
C7C C8C . 1.384(3) ?
C7C H7C . 0.9500 ?
C8C C9C . 1.397(2) ?
C8C H8C . 0.9500 ?
N10C N11C . 1.3603(17) ?
N10C C10C . 1.448(2) ?
C10C H10G . 0.9800 ?
C10C H10H . 0.9800 ?
C10C H10I . 0.9800 ?
N11C C12C . 1.287(2) ?
C12C C13C . 1.462(2) ?
C12C H12C . 0.9500 ?
C13C N17C . 1.324(2) ?
C13C N14C . 1.361(2) ?
N14C C15C . 1.368(2) ?
N14C C14C . 1.451(3) ?
C14C H14G . 0.9800 ?
C14C H14H . 0.9800 ?
C14C H14I . 0.9800 ?
C15C C16C . 1.361(3) ?
C15C H15C . 0.9500 ?
C16C N17C . 1.372(2) ?
C16C H16C . 0.9500 ?
N1D C2D . 1.319(2) ?
N1D C9D . 1.395(2) ?
C2D N3D . 1.3605(19) ?
C2D N10D . 1.3734(18) ?
N3D C4D . 1.3915(19) ?
N3D H3D . 0.8800 ?
C4D C5D . 1.388(2) ?
C4D C9D . 1.400(2) ?
C5D C6D . 1.385(2) ?
C5D H5D . 0.9500 ?
C6D C7D . 1.389(3) ?
C6D H6D . 0.9500 ?
C7D C8D . 1.390(3) ?
C7D H7D . 0.9500 ?
C8D C9D . 1.397(2) ?
C8D H8D . 0.9500 ?
N10D N11D . 1.3556(17) ?
N10D C10D . 1.4477(19) ?
C10D H10J . 0.9800 ?
C10D H10K . 0.9800 ?
C10D H10L . 0.9800 ?
N11D C12D . 1.2832(18) ?
C12D C13D . 1.437(2) ?
C12D H12D . 0.9500 ?
C13D N17D . 1.3317(19) ?
C13D N14D . 1.3669(17) ?
N14D C15D . 1.362(2) ?
N14D C14D . 1.4580(18) ?
C14D H14J . 0.9800 ?
C14D H14K . 0.9800 ?
C14D H14L . 0.9800 ?
C15D C16D . 1.363(2) ?
C15D H15D . 0.9500 ?
C16D N17D . 1.376(2) ?
C16D H16D . 0.9500 ?
O1W H1WA . 0.8215 ?
O1W H1WB . 1.0606 ?
O2W H2WA . 0.8501 ?
O2W H2WB . 0.9702 ?
O3W H3WA . 0.8500 ?
O3W H3WB . 0.8501 ?
O4W H4WA . 0.9715 ?
O4W H4WB . 0.8580 ?
O5W H5WA . 0.8398 ?
O5W H5WB . 0.8301 ?
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 O5W . 0.88 2.04 2.918(2) 174.0
N3B H3B O2W . 0.88 2.00 2.8786(17) 175.8
N3C H3C O3W . 0.88 1.96 2.8309(17) 170.7
C10C H10G O1W 1_556 0.98 2.60 3.542(2) 160.1
N3D H3D O4W . 0.88 2.10 2.9787(18) 175.8
O1W H1WA N1D 1_554 0.82 2.09 2.903(2) 169.6
O2W H2WA O5W . 0.85 2.10 2.8738(17) 151.0
O2W H2WB N17B . 0.97 1.89 2.8558(19) 171.7
O3W H3WA O4W . 0.85 2.07 2.9076(17) 168.1
O3W H3WB N17C . 0.85 1.95 2.792(2) 172.1
O4W H4WA N17D . 0.97 1.93 2.8789(16) 163.8
O4W H4WB N1C 1_455 0.86 2.08 2.9361(18) 173.8
O5W H5WA N1B 1_655 0.84 2.09 2.9107(16) 166.3
O5W H5WB N17A . 0.83 2.08 2.9012(17) 167.6
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 . . . . 0.13(17) ?
C9A N1A C2A N10A . . . . 178.88(13) ?
N1A C2A N3A C4A . . . . -0.10(17) ?
N10A C2A N3A C4A . . . . -178.88(13) ?
C2A N3A C4A C5A . . . . -179.95(17) ?
C2A N3A C4A C9A . . . . 0.03(16) ?
N3A C4A C5A C6A . . . . -179.32(16) ?
C9A C4A C5A C6A . . . . 0.7(2) ?
C4A C5A C6A C7A . . . . -0.5(3) ?
C5A C6A C7A C8A . . . . 0.1(3) ?
C6A C7A C8A C9A . . . . 0.2(3) ?
C2A N1A C9A C4A . . . . -0.10(17) ?
C2A N1A C9A C8A . . . . -179.59(17) ?
C5A C4A C9A N1A . . . . -179.97(15) ?
N3A C4A C9A N1A . . . . 0.05(17) ?
C5A C4A C9A C8A . . . . -0.4(2) ?
N3A C4A C9A C8A . . . . 179.58(14) ?
C7A C8A C9A N1A . . . . 179.40(16) ?
C7A C8A C9A C4A . . . . 0.0(2) ?
N1A C2A N10A N11A . . . . 179.94(13) ?
N3A C2A N10A N11A . . . . -1.39(19) ?
N1A C2A N10A C10A . . . . -0.5(2) ?
N3A C2A N10A C10A . . . . 178.18(13) ?
C2A N10A N11A C12A . . . . 179.05(12) ?
C10A N10A N11A C12A . . . . -0.5(2) ?
N10A N11A C12A C13A . . . . 177.81(12) ?
N11A C12A C13A N17A . . . . -2.7(2) ?
N11A C12A C13A N14A . . . . 179.99(12) ?
N17A C13A N14A C15A . . . . -0.67(15) ?
C12A C13A N14A C15A . . . . 176.96(12) ?
N17A C13A N14A C14A . . . . 178.36(13) ?
C12A C13A N14A C14A . . . . -4.0(2) ?
C13A N14A C15A C16A . . . . 0.48(15) ?
C14A N14A C15A C16A . . . . -178.57(13) ?
N14A C15A C16A N17A . . . . -0.15(16) ?
N14A C13A N17A C16A . . . . 0.57(15) ?
C12A C13A N17A C16A . . . . -176.95(13) ?
C15A C16A N17A C13A . . . . -0.25(16) ?
C9B N1B C2B N3B . . . . -0.10(16) ?
C9B N1B C2B N10B . . . . -179.47(13) ?
N1B C2B N3B C4B . . . . 0.18(16) ?
N10B C2B N3B C4B . . . . 179.58(12) ?
C2B N3B C4B C5B . . . . 179.54(14) ?
C2B N3B C4B C9B . . . . -0.18(14) ?
N3B C4B C5B C6B . . . . -179.12(14) ?
C9B C4B C5B C6B . . . . 0.6(2) ?
C4B C5B C6B C7B . . . . -0.3(2) ?
C5B C6B C7B C8B . . . . -0.5(2) ?
C6B C7B C8B C9B . . . . 0.9(2) ?
C7B C8B C9B N1B . . . . 178.78(14) ?
C7B C8B C9B C4B . . . . -0.6(2) ?
C2B N1B C9B C8B . . . . -179.44(15) ?
C2B N1B C9B C4B . . . . -0.03(15) ?
C5B C4B C9B C8B . . . . -0.2(2) ?
N3B C4B C9B C8B . . . . 179.61(12) ?
C5B C4B C9B N1B . . . . -179.63(12) ?
N3B C4B C9B N1B . . . . 0.13(15) ?
N1B C2B N10B N11B . . . . -175.56(13) ?
N3B C2B N10B N11B . . . . 5.11(19) ?
N1B C2B N10B C10B . . . . -1.1(2) ?
N3B C2B N10B C10B . . . . 179.51(14) ?
C2B N10B N11B C12B . . . . 175.37(13) ?
C10B N10B N11B C12B . . . . 1.0(2) ?
N10B N11B C12B C13B . . . . 179.75(12) ?
N11B C12B C13B N17B . . . . -2.3(2) ?
N11B C12B C13B N14B . . . . 178.10(13) ?
N17B C13B N14B C15B . . . . -0.30(17) ?
C12B C13B N14B C15B . . . . 179.38(13) ?
N17B C13B N14B C14B . . . . 178.65(14) ?
C12B C13B N14B C14B . . . . -1.7(2) ?
C13B N14B C15B C16B . . . . 0.18(17) ?
C14B N14B C15B C16B . . . . -178.78(15) ?
N14B C15B C16B N17B . . . . -0.01(19) ?
N14B C13B N17B C16B . . . . 0.29(17) ?
C12B C13B N17B C16B . . . . -179.38(14) ?
C15B C16B N17B C13B . . . . -0.17(18) ?
C9C N1C C2C N3C . . . . -0.70(16) ?
C9C N1C C2C N10C . . . . 179.37(13) ?
N1C C2C N3C C4C . . . . 0.17(17) ?
N10C C2C N3C C4C . . . . -179.90(13) ?
C2C N3C C4C C5C . . . . 179.59(16) ?
C2C N3C C4C C9C . . . . 0.44(15) ?
N3C C4C C5C C6C . . . . -178.06(15) ?
C9C C4C C5C C6C . . . . 1.0(2) ?
C4C C5C C6C C7C . . . . -0.4(2) ?
C5C C6C C7C C8C . . . . -0.2(3) ?
C6C C7C C8C C9C . . . . 0.1(2) ?
C7C C8C C9C N1C . . . . 179.37(15) ?
C7C C8C C9C C4C . . . . 0.4(2) ?
C2C N1C C9C C8C . . . . -178.03(15) ?
C2C N1C C9C C4C . . . . 0.97(16) ?
C5C C4C C9C C8C . . . . -1.0(2) ?
N3C C4C C9C C8C . . . . 178.23(13) ?
C5C C4C C9C N1C . . . . 179.86(14) ?
N3C C4C C9C N1C . . . . -0.89(16) ?
N1C C2C N10C N11C . . . . -178.11(13) ?
N3C C2C N10C N11C . . . . 1.96(19) ?
N1C C2C N10C C10C . . . . 2.2(2) ?
N3C C2C N10C C10C . . . . -177.72(14) ?
C2C N10C N11C C12C . . . . -179.37(13) ?
C10C N10C N11C C12C . . . . 0.3(2) ?
N10C N11C C12C C13C . . . . -179.06(12) ?
N11C C12C C13C N17C . . . . -1.9(2) ?
N11C C12C C13C N14C . . . . 177.93(14) ?
N17C C13C N14C C15C . . . . -0.56(18) ?
C12C C13C N14C C15C . . . . 179.57(14) ?
N17C C13C N14C C14C . . . . 175.50(15) ?
C12C C13C N14C C14C . . . . -4.4(3) ?
C13C N14C C15C C16C . . . . 0.56(19) ?
C14C N14C C15C C16C . . . . -175.63(16) ?
N14C C15C C16C N17C . . . . -0.4(2) ?
N14C C13C N17C C16C . . . . 0.32(19) ?
C12C C13C N17C C16C . . . . -179.81(15) ?
C15C C16C N17C C13C . . . . 0.0(2) ?
C9D N1D C2D N3D . . . . -0.35(16) ?
C9D N1D C2D N10D . . . . 179.53(13) ?
N1D C2D N3D C4D . . . . 0.69(16) ?
N10D C2D N3D C4D . . . . -179.20(12) ?
C2D N3D C4D C5D . . . . 179.21(15) ?
C2D N3D C4D C9D . . . . -0.69(15) ?
N3D C4D C5D C6D . . . . 179.11(15) ?
C9D C4D C5D C6D . . . . -1.0(2) ?
C4D C5D C6D C7D . . . . 0.0(2) ?
C5D C6D C7D C8D . . . . 0.8(3) ?
C6D C7D C8D C9D . . . . -0.5(2) ?
C2D N1D C9D C8D . . . . 179.11(15) ?
C2D N1D C9D C4D . . . . -0.13(16) ?
C7D C8D C9D N1D . . . . -179.68(14) ?
C7D C8D C9D C4D . . . . -0.5(2) ?
C5D C4D C9D N1D . . . . -179.39(13) ?
N3D C4D C9D N1D . . . . 0.52(16) ?
C5D C4D C9D C8D . . . . 1.3(2) ?
N3D C4D C9D C8D . . . . -178.80(13) ?
N1D C2D N10D N11D . . . . -179.96(13) ?
N3D C2D N10D N11D . . . . -0.09(19) ?
N1D C2D N10D C10D . . . . -6.3(2) ?
N3D C2D N10D C10D . . . . 173.53(13) ?
C2D N10D N11D C12D . . . . 175.60(12) ?
C10D N10D N11D C12D . . . . 2.2(2) ?
N10D N11D C12D C13D . . . . 178.58(12) ?
N11D C12D C13D N17D . . . . -0.4(2) ?
N11D C12D C13D N14D . . . . -178.31(12) ?
N17D C13D N14D C15D . . . . -0.39(16) ?
C12D C13D N14D C15D . . . . 177.77(13) ?
N17D C13D N14D C14D . . . . -179.85(13) ?
C12D C13D N14D C14D . . . . -1.7(2) ?
C13D N14D C15D C16D . . . . 0.18(16) ?
C14D N14D C15D C16D . . . . 179.65(13) ?
N14D C15D C16D N17D . . . . 0.08(18) ?
N14D C13D N17D C16D . . . . 0.43(16) ?
C12D C13D N17D C16D . . . . -177.63(14) ?
C15D C16D N17D C13D . . . . -0.31(17) ?

_cod_database_fobs_code 2022109
