#------------------------------------------------------------------------------
#$Date: 2022-07-27 04:07:38 +0200 (Wed 27 de Jul de 2022) $
#$Revision: 276957 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244134.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_2244134
loop_
_publ_author_name
'Naghiyev, Farid N.'
'Khrustalev, Victor N.'
'Venskovsky, Nikolai U.'
'Tereshina, Tatiana A.'
'Khalilov, Ali N.'
'Akkurt, Mehmet'
'Bhattarai, Ajaya'
'Mamedov, İbrahim G.'
_publ_section_title
;
 Crystal structures and Hirshfeld surface analyses of
 2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
 hemihydrate and
 1,6-diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile
;
_journal_coeditor_code           TX2055
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022007356
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C13 H9 N5 O'
_chemical_formula_moiety         'C13 H9 N5 O'
_chemical_formula_sum            'C13 H9 N5 O'
_chemical_formula_weight         251.25
_chemical_name_systematic
;
1,6-Diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile
;
_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-2018/3
_cell_angle_alpha                79.1960(10)
_cell_angle_beta                 86.4850(10)
_cell_angle_gamma                69.003(2)
_cell_formula_units_Z            4
_cell_length_a                   8.64440(10)
_cell_length_b                   8.9104(2)
_cell_length_c                   16.0902(2)
_cell_measurement_reflns_used    60859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      2.5
_cell_volume                     1136.52(4)
_computing_cell_refinement
;
CrysAlisPro  (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            88754
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.423
_diffrn_reflns_theta_min         2.488
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         9666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0394
_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)+(0.0719P)²+0.2449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                8561
_reflns_number_total             9666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tx2055sup1.cif
_cod_data_source_block           II
_cod_database_code               2244134
_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   0.985
_shelx_estimated_absorpt_t_max   0.994
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
C C2 0.49789(8) 0.24937(8) 0.36884(4) 0.01381(11) Uani d 1 . .
C C3 0.53566(8) 0.37133(8) 0.30738(4) 0.01370(11) Uani d 1 . .
C C4 0.48775(8) 0.53309(8) 0.31837(4) 0.01268(10) Uani d 1 . .
C C5 0.39202(8) 0.57960(7) 0.38978(4) 0.01268(10) Uani d 1 . .
C C6 0.33478(8) 0.46771(8) 0.44558(4) 0.01249(10) Uani d 1 . .
C C7 0.63071(9) 0.31152(8) 0.23688(4) 0.01525(11) Uani d 1 . .
C C8 0.53483(8) 0.65513(8) 0.25605(4) 0.01337(11) Uani d 1 . .
C C9 0.50427(10) 0.67233(8) 0.16981(4) 0.01755(12) Uani d 1 . .
H H9 0.453811 0.605695 0.151080 0.021 Uiso calc 1 . .
C C10 0.54766(11) 0.78697(9) 0.11127(5) 0.02109(14) Uani d 1 . .
H H10 0.526489 0.798239 0.052760 0.025 Uiso calc 1 . .
C C11 0.62188(10) 0.88513(9) 0.13807(5) 0.02022(13) Uani d 1 . .
H H11 0.652279 0.962460 0.097961 0.024 Uiso calc 1 . .
C C12 0.65120(9) 0.86934(8) 0.22373(5) 0.01812(12) Uani d 1 . .
H H12 0.700559 0.937029 0.242277 0.022 Uiso calc 1 . .
C C13 0.60864(9) 0.75488(8) 0.28249(4) 0.01520(11) Uani d 1 . .
H H13 0.629797 0.744330 0.340946 0.018 Uiso calc 1 . .
C C14 0.34605(8) 0.74045(8) 0.40775(4) 0.01414(11) Uani d 1 . .
N N1 0.38849(7) 0.30955(7) 0.43300(4) 0.01336(10) Uani d 1 . .
N N2 0.33246(8) 0.19935(7) 0.49062(4) 0.01632(11) Uani d 1 . .
H H2A 0.3085(16) 0.1388(16) 0.4569(8) 0.027(3) Uiso d 1 . .
H H2B 0.4202(17) 0.1317(16) 0.5247(8) 0.029(3) Uiso d 1 . .
N N3 0.70345(9) 0.25693(8) 0.18045(4) 0.02017(12) Uani d 1 . .
N N4 0.31176(8) 0.86837(7) 0.42590(4) 0.01799(11) Uani d 1 . .
N N5 0.23470(8) 0.50589(7) 0.51032(4) 0.01504(10) Uani d 1 . .
H H5A 0.1960(17) 0.4294(17) 0.5378(8) 0.030(3) Uiso d 1 . .
H H5B 0.1916(17) 0.6134(17) 0.5190(9) 0.031(3) Uiso d 1 . .
O O1 0.55120(7) 0.10126(6) 0.36855(3) 0.01817(10) Uani d 1 . .
C C2' 0.97520(8) 0.16536(7) 0.35832(4) 0.01262(11) Uani d 1 . .
C C3' 1.02820(8) 0.27412(7) 0.29632(4) 0.01245(10) Uani d 1 . .
C C4' 1.08425(8) 0.23854(7) 0.21668(4) 0.01188(10) Uani d 1 . .
C C5' 1.09636(8) 0.08798(7) 0.19804(4) 0.01221(10) Uani d 1 . .
C C6' 1.04791(8) -0.02418(7) 0.25855(4) 0.01190(10) Uani d 1 . .
C C7' 1.02248(9) 0.42022(8) 0.32183(4) 0.01393(11) Uani d 1 . .
C C8' 1.12573(5) 0.36189(4) 0.15294(3) 0.01286(11) Uani d 1 . .
C C9' 1.00656(4) 0.51639(5) 0.13008(3) 0.01666(12) Uani d 1 . .
H H9' 0.899783 0.541883 0.154979 0.020 Uiso calc 1 . .
C C10' 1.04361(6) 0.63360(4) 0.07079(3) 0.02107(14) Uani d 1 . .
H H10' 0.962158 0.739194 0.055167 0.025 Uiso calc 1 . .
C C11' 1.19983(6) 0.59630(5) 0.03436(3) 0.02295(15) Uani d 1 . .
H H11' 1.225153 0.676408 -0.006158 0.028 Uiso calc 1 . .
C C12' 1.31900(5) 0.44180(6) 0.05723(3) 0.02250(15) Uani d 1 . .
H H12' 1.425776 0.416311 0.032329 0.027 Uiso calc 1 . .
C C13' 1.28195(5) 0.32459(4) 0.11652(3) 0.01777(12) Uani d 1 . .
H H13' 1.363404 0.218998 0.132141 0.021 Uiso calc 1 . .
C C14' 1.14171(9) 0.04541(8) 0.11662(4) 0.01460(11) Uani d 1 . .
N N1' 0.98460(7) 0.01996(6) 0.33357(3) 0.01239(10) Uani d 1 . .
N N2' 0.93299(8) -0.09390(7) 0.39068(4) 0.01582(11) Uani d 1 . .
H H2A' 0.9758(16) -0.1024(15) 0.4416(8) 0.022(3) Uiso d 1 . .
H H2B' 0.8215(18) -0.0479(17) 0.3919(9) 0.032(3) Uiso d 1 . .
N N3' 1.01668(9) 0.53667(7) 0.34567(4) 0.01855(12) Uani d 1 . .
N N4' 1.17585(9) 0.00229(8) 0.05229(4) 0.02098(12) Uani d 1 . .
N N5' 1.05814(8) -0.16991(7) 0.24521(4) 0.01556(11) Uani d 1 . .
H H5A' 1.0282(19) -0.2369(18) 0.2854(9) 0.039(4) Uiso d 1 . .
H H5B' 1.0896(15) -0.2001(15) 0.1954(8) 0.023(3) Uiso d 1 . .
O O1' 0.92331(7) 0.18943(6) 0.42983(3) 0.01749(10) 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
O1 C2 N1 . . 118.98(6) ?
O1 C2 C3 . . 125.76(6) ?
N1 C2 C3 . . 115.25(5) ?
C4 C3 C7 . . 123.26(6) ?
C4 C3 C2 . . 121.92(6) ?
C7 C3 C2 . . 114.77(5) ?
C3 C4 C5 . . 118.58(6) ?
C3 C4 C8 . . 120.96(6) ?
C5 C4 C8 . . 120.46(5) ?
C4 C5 C6 . . 120.81(6) ?
C4 C5 C14 . . 121.79(6) ?
C6 C5 C14 . . 117.38(6) ?
N5 C6 N1 . . 117.80(6) ?
N5 C6 C5 . . 124.17(6) ?
N1 C6 C5 . . 118.01(6) ?
N3 C7 C3 . . 176.29(7) ?
C9 C8 C13 . . 119.10(6) ?
C9 C8 C4 . . 120.01(6) ?
C13 C8 C4 . . 120.89(6) ?
C10 C9 C8 . . 120.16(7) ?
C10 C9 H9 . . 119.9 ?
C8 C9 H9 . . 119.9 ?
C11 C10 C9 . . 120.37(7) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C12 C11 C10 . . 119.63(6) ?
C12 C11 H11 . . 120.2 ?
C10 C11 H11 . . 120.2 ?
C11 C12 C13 . . 120.31(7) ?
C11 C12 H12 . . 119.8 ?
C13 C12 H12 . . 119.8 ?
C12 C13 C8 . . 120.42(6) ?
C12 C13 H13 . . 119.8 ?
C8 C13 H13 . . 119.8 ?
N4 C14 C5 . . 176.96(7) ?
C6 N1 C2 . . 124.55(5) ?
C6 N1 N2 . . 116.97(5) ?
C2 N1 N2 . . 118.46(5) ?
N1 N2 H2A . . 103.6(8) ?
N1 N2 H2B . . 107.6(8) ?
H2A N2 H2B . . 108.0(11) ?
C6 N5 H5A . . 117.0(9) ?
C6 N5 H5B . . 119.9(8) ?
H5A N5 H5B . . 122.0(12) ?
O1' C2' N1' . . 118.89(6) ?
O1' C2' C3' . . 125.90(6) ?
N1' C2' C3' . . 115.20(5) ?
C4' C3' C7' . . 122.09(6) ?
C4' C3' C2' . . 122.48(5) ?
C7' C3' C2' . . 115.42(5) ?
C3' C4' C5' . . 118.84(5) ?
C3' C4' C8' . . 119.79(5) ?
C5' C4' C8' . . 121.35(5) ?
C4' C5' C6' . . 120.19(5) ?
C4' C5' C14' . . 122.74(6) ?
C6' C5' C14' . . 116.82(5) ?
N5' C6' N1' . . 117.96(6) ?
N5' C6' C5' . . 123.20(6) ?
N1' C6' C5' . . 118.83(5) ?
N3' C7' C3' . . 177.41(7) ?
C9' C8' C13' . . 120.0 ?
C9' C8' C4' . . 119.3 ?
C13' C8' C4' . . 120.7 ?
C8' C9' C10' . . 120.0 ?
C8' C9' H9' . . 120.0 ?
C10' C9' H9' . . 120.0 ?
C11' C10' C9' . . 120.0 ?
C11' C10' H10' . . 120.0 ?
C9' C10' H10' . . 120.0 ?
C10' C11' C12' . . 120.0 ?
C10' C11' H11' . . 120.0 ?
C12' C11' H11' . . 120.0 ?
C13' C12' C11' . . 120.0 ?
C13' C12' H12' . . 120.0 ?
C11' C12' H12' . . 120.0 ?
C12' C13' C8' . . 120.0 ?
C12' C13' H13' . . 120.0 ?
C8' C13' H13' . . 120.0 ?
N4' C14' C5' . . 175.70(7) ?
C6' N1' C2' . . 124.25(5) ?
C6' N1' N2' . . 116.70(5) ?
C2' N1' N2' . . 118.98(5) ?
N1' N2' H2A' . . 107.0(8) ?
N1' N2' H2B' . . 104.9(9) ?
H2A' N2' H2B' . . 110.0(12) ?
C6' N5' H5A' . . 120.0(10) ?
C6' N5' H5B' . . 121.0(8) ?
H5A' N5' H5B' . . 118.9(12) ?
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
C2 O1 . 1.2330(8) ?
C2 N1 . 1.4044(8) ?
C2 C3 . 1.4412(9) ?
C3 C4 . 1.3925(9) ?
C3 C7 . 1.4300(9) ?
C4 C5 . 1.4117(9) ?
C4 C8 . 1.4872(9) ?
C5 C6 . 1.4172(9) ?
C5 C14 . 1.4243(9) ?
C6 N5 . 1.3268(8) ?
C6 N1 . 1.3672(8) ?
C7 N3 . 1.1545(9) ?
C8 C9 . 1.3982(9) ?
C8 C13 . 1.3999(9) ?
C9 C10 . 1.3935(10) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.3928(12) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.3887(11) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.3907(9) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 N4 . 1.1595(9) ?
N1 N2 . 1.4151(8) ?
N2 H2A . 0.913(13) ?
N2 H2B . 0.916(14) ?
N5 H5A . 0.897(14) ?
N5 H5B . 0.930(14) ?
C2' O1' . 1.2376(7) ?
C2' N1' . 1.3992(8) ?
C2' C3' . 1.4296(8) ?
C3' C4' . 1.3939(9) ?
C3' C7' . 1.4204(9) ?
C4' C5' . 1.3954(8) ?
C4' C8' . 1.4843 ?
C5' C6' . 1.4167(8) ?
C5' C14' . 1.4251(9) ?
C6' N5' . 1.3266(8) ?
C6' N1' . 1.3617(8) ?
C7' N3' . 1.1558(8) ?
C8' C9' . 1.3900 ?
C8' C13' . 1.3900 ?
C9' C10' . 1.3900 ?
C9' H9' . 0.9500 ?
C10' C11' . 1.3900 ?
C10' H10' . 0.9500 ?
C11' C12' . 1.3900 ?
C11' H11' . 0.9500 ?
C12' C13' . 1.3900 ?
C12' H12' . 0.9500 ?
C13' H13' . 0.9500 ?
C14' N4' . 1.1561(9) ?
N1' N2' . 1.4132(7) ?
N2' H2A' . 0.898(13) ?
N2' H2B' . 0.902(15) ?
N5' H5A' . 0.887(15) ?
N5' H5B' . 0.889(12) ?
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
N2 H2A N4 1_545 0.913(13) 2.541(13) 3.3713(9) 151.6(11) yes
N2 H2B N4 2_666 0.916(14) 2.495(14) 3.2404(10) 138.7(11) yes
N2 H2B O1 2_656 0.916(14) 2.381(13) 3.0650(8) 131.5(11) yes
N5 H5A N3' 2_666 0.897(14) 2.525(14) 3.1431(9) 126.6(11) yes
N5 H5B O1' 2_666 0.930(14) 1.986(14) 2.8853(8) 162.3(12) yes
N2' H2A' O1' 2_756 0.898(13) 2.186(13) 3.0608(8) 164.4(11) yes
N2' H2B' N2 2_656 0.902(15) 2.681(14) 3.1829(8) 116.1(10) yes
N2' H2B' O1 . 0.902(15) 2.250(15) 3.1373(9) 167.5(12) yes
N5' H5A' N3' 1_545 0.887(15) 2.102(15) 2.9314(8) 155.2(13) yes
C9' H9' Cg2 . 0.95 2.93 3.7972(5) 153 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
O1 C2 C3 C4 . . . . -171.43(7) ?
N1 C2 C3 C4 . . . . 9.53(10) ?
O1 C2 C3 C7 . . . . 6.26(10) ?
N1 C2 C3 C7 . . . . -172.78(6) ?
C7 C3 C4 C5 . . . . 179.14(6) ?
C2 C3 C4 C5 . . . . -3.36(10) ?
C7 C3 C4 C8 . . . . -0.34(10) ?
C2 C3 C4 C8 . . . . 177.16(6) ?
C3 C4 C5 C6 . . . . -4.87(10) ?
C8 C4 C5 C6 . . . . 174.61(6) ?
C3 C4 C5 C14 . . . . 176.52(6) ?
C8 C4 C5 C14 . . . . -3.99(10) ?
C4 C5 C6 N5 . . . . -174.96(6) ?
C14 C5 C6 N5 . . . . 3.70(10) ?
C4 C5 C6 N1 . . . . 6.35(9) ?
C14 C5 C6 N1 . . . . -174.99(6) ?
C3 C4 C8 C9 . . . . 50.86(9) ?
C5 C4 C8 C9 . . . . -128.61(7) ?
C3 C4 C8 C13 . . . . -129.66(7) ?
C5 C4 C8 C13 . . . . 50.87(9) ?
C13 C8 C9 C10 . . . . 0.27(10) ?
C4 C8 C9 C10 . . . . 179.76(6) ?
C8 C9 C10 C11 . . . . 0.08(11) ?
C9 C10 C11 C12 . . . . -0.60(12) ?
C10 C11 C12 C13 . . . . 0.77(11) ?
C11 C12 C13 C8 . . . . -0.43(11) ?
C9 C8 C13 C12 . . . . -0.10(10) ?
C4 C8 C13 C12 . . . . -179.58(6) ?
N5 C6 N1 C2 . . . . -178.25(6) ?
C5 C6 N1 C2 . . . . 0.53(10) ?
N5 C6 N1 N2 . . . . -0.09(9) ?
C5 C6 N1 N2 . . . . 178.69(6) ?
O1 C2 N1 C6 . . . . 172.72(7) ?
C3 C2 N1 C6 . . . . -8.16(10) ?
O1 C2 N1 N2 . . . . -5.41(10) ?
C3 C2 N1 N2 . . . . 173.70(6) ?
O1' C2' C3' C4' . . . . -179.57(7) ?
N1' C2' C3' C4' . . . . 0.40(10) ?
O1' C2' C3' C7' . . . . 1.41(10) ?
N1' C2' C3' C7' . . . . -178.62(6) ?
C7' C3' C4' C5' . . . . 175.94(6) ?
C2' C3' C4' C5' . . . . -3.01(10) ?
C7' C3' C4' C8' . . . . -5.56(10) ?
C2' C3' C4' C8' . . . . 175.49(6) ?
C3' C4' C5' C6' . . . . 1.73(10) ?
C8' C4' C5' C6' . . . . -176.75(5) ?
C3' C4' C5' C14' . . . . 175.69(6) ?
C8' C4' C5' C14' . . . . -2.79(10) ?
C4' C5' C6' N5' . . . . -179.18(6) ?
C14' C5' C6' N5' . . . . 6.51(10) ?
C4' C5' C6' N1' . . . . 2.15(10) ?
C14' C5' C6' N1' . . . . -172.16(6) ?
C3' C4' C8' C9' . . . . -56.14(7) ?
C5' C4' C8' C9' . . . . 122.33(6) ?
C3' C4' C8' C13' . . . . 123.55(6) ?
C5' C4' C8' C13' . . . . -57.99(7) ?
C13' C8' C9' C10' . . . . 0.0 ?
C4' C8' C9' C10' . . . . 179.7 ?
C8' C9' C10' C11' . . . . 0.0 ?
C9' C10' C11' C12' . . . . 0.0 ?
C10' C11' C12' C13' . . . . 0.0 ?
C11' C12' C13' C8' . . . . 0.0 ?
C9' C8' C13' C12' . . . . 0.0 ?
C4' C8' C13' C12' . . . . -179.7 ?
N5' C6' N1' C2' . . . . 176.16(6) ?
C5' C6' N1' C2' . . . . -5.10(10) ?
N5' C6' N1' N2' . . . . -0.78(9) ?
C5' C6' N1' N2' . . . . 177.97(6) ?
O1' C2' N1' C6' . . . . -176.24(6) ?
C3' C2' N1' C6' . . . . 3.79(10) ?
O1' C2' N1' N2' . . . . 0.63(10) ?
C3' C2' N1' N2' . . . . -179.34(6) ?

_cod_database_fobs_code 2244134
