#------------------------------------------------------------------------------
#$Date: 2018-08-07 17:33:59 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/70/2017021.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_2017021
loop_
_publ_author_name
'Rodríguez, Ricaurte'
'Nogueras, Manuel'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;Different hydrogen-bonded structures in the isomeric solvates
 2-amino-6-anilino-4-methoxy-5-[(E)-4-nitrobenzylideneamino]pyrimidine
 dimethyl sulfoxide solvate and
 2-amino-6-[methyl(phenyl)amino]-5-[(E)-4-nitrobenzylideneamino]pyrimidin-4(3H)-one
 dimethyl sulfoxide solvate
;
_journal_coeditor_code           SK3294
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o111
_journal_page_last               o114
_journal_paper_doi               10.1107/S0108270109004181
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H16 N6 O3, C2 H6 O S'
_chemical_formula_moiety         'C18 H16 N6 O3, C2 H6 O S'
_chemical_formula_sum            'C20 H22 N6 O4 S'
_chemical_formula_weight         442.50
_chemical_name_systematic
;
2-amino-6-[methyl(phenyl)amino]-5-[(E)-4-nitrobenzylideneamino]pyrimidin-
4(3H)-one dimethyl sulfoxide solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.230(7)
_cell_angle_beta                 112.295(8)
_cell_angle_gamma                96.709(8)
_cell_formula_units_Z            2
_cell_length_a                   10.2601(8)
_cell_length_b                   10.4555(6)
_cell_length_c                   11.4537(14)
_cell_measurement_reflns_used    4556
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.96
_cell_volume                     992.0(2)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg et al.,  2000)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al.,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            29046
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0566
_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)+(0.0676P)²+1.0668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                2896
_reflns_number_total             4556
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3294.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2017021
_cod_database_fobs_code          2017021
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.4034(2) 0.6213(2) 0.1845(2) 0.0202(5) Uani d . 1 . .
C C2 0.4609(3) 0.6622(3) 0.3230(3) 0.0199(6) Uani d . 1 . .
N N3 0.4525(3) 0.5672(2) 0.3729(2) 0.0224(5) Uani d . 1 . .
H H3 0.5030 0.6000 0.4660 0.027 Uiso d R 1 . .
C C4 0.3799(3) 0.4195(3) 0.2843(3) 0.0203(6) Uani d . 1 . .
C C5 0.3097(3) 0.3722(3) 0.1344(3) 0.0197(6) Uani d . 1 . .
C C6 0.3260(3) 0.4785(3) 0.0914(3) 0.0198(6) Uani d . 1 . .
N N2 0.5310(3) 0.8042(2) 0.4185(2) 0.0258(5) Uani d . 1 . .
H H21 0.5160 0.8655 0.3835 0.031 Uiso d R 1 . .
H H22 0.5431 0.8304 0.5059 0.031 Uiso d R 1 . .
O O4 0.3818(2) 0.3384(2) 0.33964(19) 0.0247(4) Uani d . 1 . .
N N5 0.2329(2) 0.2282(2) 0.0290(2) 0.0200(5) Uani d . 1 . .
C C57 0.2049(3) 0.1195(3) 0.0503(3) 0.0209(6) Uani d . 1 . .
H H57 0.2416 0.1320 0.1450 0.025 Uiso calc R 1 . .
C C51 0.1149(3) -0.0251(3) -0.0746(3) 0.0203(6) Uani d . 1 . .
C C52 0.1086(3) -0.1508(3) -0.0601(3) 0.0240(6) Uani d . 1 . .
H H52 0.1636 -0.1430 0.0317 0.029 Uiso calc R 1 . .
C C53 0.0240(3) -0.2868(3) -0.1767(3) 0.0267(6) Uani d . 1 . .
H H53 0.0219 -0.3730 -0.1668 0.032 Uiso calc R 1 . .
C C54 -0.0575(3) -0.2952(3) -0.3082(3) 0.0248(6) Uani d . 1 . .
C C55 -0.0585(3) -0.1733(3) -0.3267(3) 0.0252(6) Uani d . 1 . .
H H55 -0.1183 -0.1819 -0.4178 0.030 Uiso calc R 1 . .
C C56 0.0298(3) -0.0379(3) -0.2094(3) 0.0241(6) Uani d . 1 . .
H H56 0.0326 0.0475 -0.2205 0.029 Uiso calc R 1 . .
N N51 -0.1490(3) -0.4388(3) -0.4325(3) 0.0319(6) Uani d . 1 . .
O O51 -0.1545(3) -0.5454(2) -0.4130(3) 0.0545(7) Uani d . 1 . .
O O52 -0.2188(3) -0.4460(2) -0.5495(2) 0.0397(6) Uani d . 1 . .
N N6 0.2700(3) 0.4454(2) -0.0507(2) 0.0216(5) Uani d . 1 . .
C C61 0.1260(3) 0.3456(3) -0.1574(3) 0.0207(6) Uani d . 1 . .
C C62 0.0105(3) 0.3350(3) -0.1250(3) 0.0229(6) Uani d . 1 . .
H H62 0.0278 0.3909 -0.0291 0.027 Uiso calc R 1 . .
C C63 -0.1310(3) 0.2433(3) -0.2312(3) 0.0255(6) Uani d . 1 . .
H H63 -0.2100 0.2360 -0.2077 0.031 Uiso calc R 1 . .
C C64 -0.1572(3) 0.1623(3) -0.3714(3) 0.0284(7) Uani d . 1 . .
H H64 -0.2542 0.0999 -0.4446 0.034 Uiso calc R 1 . .
C C65 -0.0422(3) 0.1727(3) -0.4038(3) 0.0274(6) Uani d . 1 . .
H H65 -0.0598 0.1170 -0.5000 0.033 Uiso calc R 1 . .
C C66 0.0995(3) 0.2634(3) -0.2979(3) 0.0240(6) Uani d . 1 . .
H H66 0.1785 0.2695 -0.3214 0.029 Uiso calc R 1 . .
C C67 0.3280(3) 0.5553(3) -0.0822(3) 0.0265(6) Uani d . 1 . .
H H67A 0.2957 0.6409 -0.0471 0.040 Uiso calc R 1 . .
H H67B 0.2907 0.5137 -0.1862 0.040 Uiso calc R 1 . .
H H67C 0.4367 0.5850 -0.0344 0.040 Uiso calc R 1 . .
S S1 0.50481(9) 1.00119(8) 0.19238(8) 0.0311(2) Uani d . 1 . .
O O1 0.4690(2) 1.0149(2) 0.3099(2) 0.0311(5) Uani d . 1 . .
C C11 0.6266(4) 1.1739(3) 0.2533(4) 0.0357(7) Uani d . 1 . .
H H11A 0.7070 1.2069 0.3497 0.054 Uiso calc R 1 . .
H H11B 0.5720 1.2450 0.2565 0.054 Uiso calc R 1 . .
H H11C 0.6684 1.1654 0.1875 0.054 Uiso calc R 1 . .
C C12 0.6310(4) 0.9017(3) 0.1989(4) 0.0345(7) Uani d . 1 . .
H H12A 0.5841 0.8046 0.1821 0.052 Uiso calc R 1 . .
H H12B 0.7186 0.9540 0.2936 0.052 Uiso calc R 1 . .
H H12C 0.6610 0.8907 0.1247 0.052 Uiso calc R 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'
S S 0.1246 0.1234 '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 . . 117.7(2) ?
N1 C2 N3 . . 122.7(2) ?
N1 C2 N2 . . 119.4(2) ?
N3 C2 N2 . . 118.0(2) ?
C2 N3 C4 . . 122.8(2) ?
C2 N3 H3 . . 117.9 ?
C4 N3 H3 . . 119.0 ?
O4 C4 N3 . . 118.5(2) ?
O4 C4 C5 . . 125.2(2) ?
N3 C4 C5 . . 116.2(2) ?
N5 C5 C6 . . 118.2(2) ?
N5 C5 C4 . . 124.5(2) ?
C6 C5 C4 . . 117.2(2) ?
N1 C6 N6 . . 113.8(2) ?
N1 C6 C5 . . 123.3(2) ?
N6 C6 C5 . . 122.8(2) ?
C2 N2 H21 . . 115.5 ?
C2 N2 H22 . . 116.1 ?
H21 N2 H22 . . 119.5 ?
C57 N5 C5 . . 125.8(2) ?
N5 C57 C51 . . 118.5(2) ?
N5 C57 H57 . . 120.7 ?
C51 C57 H57 . . 120.7 ?
C52 C51 C56 . . 118.8(2) ?
C52 C51 C57 . . 120.6(2) ?
C56 C51 C57 . . 120.5(2) ?
C53 C52 C51 . . 121.0(3) ?
C53 C52 H52 . . 119.5 ?
C51 C52 H52 . . 119.5 ?
C52 C53 C54 . . 118.5(3) ?
C52 C53 H53 . . 120.8 ?
C54 C53 H53 . . 120.8 ?
C55 C54 C53 . . 122.5(3) ?
C55 C54 N51 . . 118.5(3) ?
C53 C54 N51 . . 119.0(3) ?
C54 C55 C56 . . 118.3(3) ?
C54 C55 H55 . . 120.9 ?
C56 C55 H55 . . 120.9 ?
C55 C56 C51 . . 120.8(3) ?
C55 C56 H56 . . 119.6 ?
C51 C56 H56 . . 119.6 ?
O51 N51 O52 . . 123.3(3) ?
O51 N51 C54 . . 117.9(3) ?
O52 N51 C54 . . 118.8(2) ?
C6 N6 C61 . . 122.5(2) ?
C6 N6 C67 . . 117.4(2) ?
C61 N6 C67 . . 115.3(2) ?
C62 C61 C66 . . 119.2(3) ?
C62 C61 N6 . . 121.0(2) ?
C66 C61 N6 . . 119.7(2) ?
C61 C62 C63 . . 120.6(3) ?
C61 C62 H62 . . 119.7 ?
C63 C62 H62 . . 119.7 ?
C64 C63 C62 . . 120.0(3) ?
C64 C63 H63 . . 120.0 ?
C62 C63 H63 . . 120.0 ?
C65 C64 C63 . . 119.5(3) ?
C65 C64 H64 . . 120.2 ?
C63 C64 H64 . . 120.2 ?
C64 C65 C66 . . 120.6(3) ?
C64 C65 H65 . . 119.7 ?
C66 C65 H65 . . 119.7 ?
C65 C66 C61 . . 120.1(3) ?
C65 C66 H66 . . 120.0 ?
C61 C66 H66 . . 120.0 ?
N6 C67 H67A . . 109.5 ?
N6 C67 H67B . . 109.5 ?
H67A C67 H67B . . 109.5 ?
N6 C67 H67C . . 109.5 ?
H67A C67 H67C . . 109.5 ?
H67B C67 H67C . . 109.5 ?
O1 S1 C12 . . 105.48(14) ?
O1 S1 C11 . . 106.46(14) ?
C12 S1 C11 . . 98.81(15) ?
S1 C11 H11A . . 109.5 ?
S1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
S1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
S1 C12 H12A . . 109.5 ?
S1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
S1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
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 . 1.319(3) ?
N1 C6 . 1.350(3) ?
C2 N3 . 1.337(3) ?
C2 N2 . 1.338(3) ?
N3 C4 . 1.375(3) ?
N3 H3 . 0.8799 ?
C4 O4 . 1.241(3) ?
C4 C5 . 1.421(4) ?
C5 N5 . 1.382(3) ?
C5 C6 . 1.399(4) ?
C6 N6 . 1.378(3) ?
N2 H21 . 0.8800 ?
N2 H22 . 0.8800 ?
N5 C57 . 1.276(3) ?
C57 C51 . 1.467(4) ?
C57 H57 . 0.9500 ?
C51 C52 . 1.386(4) ?
C51 C56 . 1.396(4) ?
C52 C53 . 1.376(4) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.378(4) ?
C53 H53 . 0.9500 ?
C54 C55 . 1.372(4) ?
C54 N51 . 1.460(4) ?
C55 C56 . 1.380(4) ?
C55 H55 . 0.9500 ?
C56 H56 . 0.9500 ?
N51 O51 . 1.220(3) ?
N51 O52 . 1.223(3) ?
N6 C61 . 1.425(3) ?
N6 C67 . 1.461(3) ?
C61 C62 . 1.375(4) ?
C61 C66 . 1.387(4) ?
C62 C63 . 1.386(4) ?
C62 H62 . 0.9500 ?
C63 C64 . 1.383(4) ?
C63 H63 . 0.9500 ?
C64 C65 . 1.370(4) ?
C64 H64 . 0.9500 ?
C65 C66 . 1.384(4) ?
C65 H65 . 0.9500 ?
C66 H66 . 0.9500 ?
C67 H67A . 0.9800 ?
C67 H67B . 0.9800 ?
C67 H67C . 0.9800 ?
S1 O1 . 1.484(2) ?
S1 C12 . 1.752(3) ?
S1 C11 . 1.768(3) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
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
N3 H3 O4 2_666 0.88 1.86 2.739(3) 176 no
N2 H21 O1 . 0.88 2.07 2.949(3) 175 no
N2 H22 O1 2_676 0.88 2.15 2.935(3) 148 no
C56 H56 Cg . 0.95 2.46 3.397(4) 168 no
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
C6 N1 C2 N3 . . . . 3.9(4) ?
C6 N1 C2 N2 . . . . -176.2(2) ?
N1 C2 N3 C4 . . . . -1.7(4) ?
N2 C2 N3 C4 . . . . 178.3(2) ?
C2 N3 C4 O4 . . . . 177.6(3) ?
C2 N3 C4 C5 . . . . -1.6(4) ?
O4 C4 C5 N5 . . . . 0.2(4) ?
N3 C4 C5 N5 . . . . 179.3(2) ?
O4 C4 C5 C6 . . . . -176.6(3) ?
N3 C4 C5 C6 . . . . 2.5(4) ?
C2 N1 C6 N6 . . . . -180.0(2) ?
C2 N1 C6 C5 . . . . -2.8(4) ?
N5 C5 C6 N1 . . . . -177.5(2) ?
C4 C5 C6 N1 . . . . -0.4(4) ?
N5 C5 C6 N6 . . . . -0.5(4) ?
C4 C5 C6 N6 . . . . 176.5(2) ?
C6 C5 N5 C57 . . . . -178.0(3) ?
C4 C5 N5 C57 . . . . 5.3(4) ?
C5 N5 C57 C51 . . . . 176.8(2) ?
N5 C57 C51 C52 . . . . 165.6(3) ?
N5 C57 C51 C56 . . . . -16.8(4) ?
C56 C51 C52 C53 . . . . 2.1(4) ?
C57 C51 C52 C53 . . . . 179.7(3) ?
C51 C52 C53 C54 . . . . -1.6(4) ?
C52 C53 C54 C55 . . . . -0.6(4) ?
C52 C53 C54 N51 . . . . -179.4(3) ?
C53 C54 C55 C56 . . . . 2.2(4) ?
N51 C54 C55 C56 . . . . -179.1(3) ?
C54 C55 C56 C51 . . . . -1.6(4) ?
C52 C51 C56 C55 . . . . -0.5(4) ?
C57 C51 C56 C55 . . . . -178.2(3) ?
C55 C54 N51 O51 . . . . -175.5(3) ?
C53 C54 N51 O51 . . . . 3.4(4) ?
C55 C54 N51 O52 . . . . 2.6(4) ?
C53 C54 N51 O52 . . . . -178.5(3) ?
N1 C6 N6 C61 . . . . -140.1(2) ?
C5 C6 N6 C61 . . . . 42.6(4) ?
N1 C6 N6 C67 . . . . 14.0(3) ?
C5 C6 N6 C67 . . . . -163.3(3) ?
C6 N6 C61 C62 . . . . 34.1(4) ?
C67 N6 C61 C62 . . . . -120.4(3) ?
C6 N6 C61 C66 . . . . -149.4(3) ?
C67 N6 C61 C66 . . . . 56.0(3) ?
C66 C61 C62 C63 . . . . 0.0(4) ?
N6 C61 C62 C63 . . . . 176.5(2) ?
C61 C62 C63 C64 . . . . -0.5(4) ?
C62 C63 C64 C65 . . . . 0.5(4) ?
C63 C64 C65 C66 . . . . -0.1(4) ?
C64 C65 C66 C61 . . . . -0.3(4) ?
C62 C61 C66 C65 . . . . 0.4(4) ?
N6 C61 C66 C65 . . . . -176.2(2) ?
