#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/28/2222862.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_2222862
loop_
_publ_author_name
'Wu, De-Hong'
'Zhang, You-Hong'
'Li, Zhu-Feng'
_publ_section_title
;Ethyl
 4-(4-cyanophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
;
_journal_coeditor_code           RZ2341
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1733
_journal_paper_doi               10.1107/S1600536809024520
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H15 N3 O2 S'
_chemical_formula_moiety         'C15 H15 N3 O2 S'
_chemical_formula_sum            'C15 H15 N3 O2 S'
_chemical_formula_weight         301.37
_chemical_name_systematic
;
Ethyl 4-(4-cyanophenyl)-6-methyl-2-thioxo-1,2,3,4-
tetrahydropyrimidine-5-carboxylate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.247(17)
_cell_angle_beta                 108.442(13)
_cell_angle_gamma                107.89(3)
_cell_formula_units_Z            4
_cell_length_a                   9.2938(19)
_cell_length_b                   13.277(3)
_cell_length_c                   14.512(3)
_cell_measurement_reflns_used    4203
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.37
_cell_volume                     1529.6(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13899
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5958
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0841P)²+0.2227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                4590
_reflns_number_total             5958
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2341.cif
_cod_data_source_block           I
_cod_database_code               2222862
_cod_database_fobs_code          2222862
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
C C1 0.2143(2) -0.01219(17) 0.21806(15) 0.0419(4) Uani d . 1 . .
C C2 0.2370(2) 0.03499(16) 0.06791(14) 0.0398(4) Uani d . 1 . .
C C3 0.2591(3) -0.0104(2) -0.02697(17) 0.0561(6) Uani d . 1 . .
H H3A 0.2465 0.0359 -0.0696 0.084 Uiso calc R 1 . .
H H3B 0.1776 -0.0852 -0.0639 0.084 Uiso calc R 1 . .
H H3C 0.3675 -0.0110 -0.0084 0.084 Uiso calc R 1 . .
C C4 0.2051(2) 0.12633(16) 0.09358(13) 0.0374(4) Uani d . 1 . .
C C5 0.1790(3) 0.19201(18) 0.02444(15) 0.0454(5) Uani d . 1 A .
C C6 0.1450(8) 0.3589(6) 0.0092(7) 0.082(2) Uani d PD 0.700(7) A 1
H H6A 0.0435 0.3271 -0.0523 0.098 Uiso calc PR 0.700(7) A 1
H H6B 0.2375 0.3768 -0.0108 0.098 Uiso calc PR 0.700(7) A 1
C C7 0.1533(8) 0.4606(4) 0.0772(5) 0.1006(17) Uani d PD 0.700(7) A 1
H H7A 0.1462 0.5134 0.0410 0.151 Uiso calc PR 0.700(7) A 1
H H7B 0.2560 0.4930 0.1366 0.151 Uiso calc PR 0.700(7) A 1
H H7C 0.0632 0.4415 0.0983 0.151 Uiso calc PR 0.700(7) A 1
C C8 0.2021(2) 0.16692(16) 0.19771(13) 0.0368(4) Uani d . 1 . .
H H8A 0.1093 0.1899 0.1884 0.044 Uiso calc R 1 . .
C C9 0.3609(2) 0.26699(16) 0.27233(14) 0.0387(4) Uani d . 1 . .
C C10 0.5112(3) 0.25592(17) 0.30151(16) 0.0474(5) Uani d . 1 . .
H H10A 0.5152 0.1881 0.2735 0.057 Uiso calc R 1 . .
C C11 0.6553(3) 0.34466(18) 0.37184(17) 0.0510(5) Uani d . 1 . .
H H11A 0.7548 0.3357 0.3922 0.061 Uiso calc R 1 . .
C C12 0.6507(3) 0.44634(17) 0.41161(15) 0.0461(5) Uani d . 1 . .
C C13 0.8014(3) 0.53885(19) 0.48441(17) 0.0554(6) Uani d . 1 . .
C C14 0.5017(3) 0.45957(19) 0.38096(17) 0.0554(6) Uani d . 1 . .
H H14A 0.4989 0.5286 0.4064 0.067 Uiso calc R 1 . .
C C15 0.3576(3) 0.36968(18) 0.31243(16) 0.0495(5) Uani d . 1 . .
H H15A 0.2578 0.3782 0.2931 0.059 Uiso calc R 1 . .
C C16 0.5233(3) 0.77227(17) 0.18205(15) 0.0451(5) Uani d . 1 . .
C C17 0.5666(3) 0.77320(17) 0.35679(15) 0.0436(5) Uani d . 1 . .
C C18 0.4795(3) 0.7769(2) 0.42837(19) 0.0603(6) Uani d . 1 . .
H H18A 0.5549 0.7901 0.4967 0.091 Uiso calc R 1 . .
H H18B 0.3873 0.7069 0.4060 0.091 Uiso calc R 1 . .
H H18C 0.4408 0.8362 0.4280 0.091 Uiso calc R 1 . .
C C19 0.7254(2) 0.78795(16) 0.38041(14) 0.0384(4) Uani d . 1 . .
C C20 0.8419(3) 0.82399(17) 0.48790(15) 0.0439(5) Uani d . 1 . .
C C21 1.1249(3) 0.9003(2) 0.60221(18) 0.0630(6) Uani d . 1 . .
H H21A 1.1071 0.8446 0.6364 0.076 Uiso calc R 1 . .
H H21B 1.1211 0.9669 0.6412 0.076 Uiso calc R 1 . .
C C22 1.2875(3) 0.9271(3) 0.5945(3) 0.0823(9) Uani d . 1 . .
H H22A 1.3741 0.9563 0.6621 0.123 Uiso calc R 1 . .
H H22B 1.3032 0.9818 0.5601 0.123 Uiso calc R 1 . .
H H22C 1.2900 0.8604 0.5562 0.123 Uiso calc R 1 . .
C C23 0.7893(2) 0.77481(16) 0.29625(14) 0.0382(4) Uani d . 1 . .
H H23A 0.9001 0.8337 0.3216 0.046 Uiso calc R 1 . .
C C24 0.8018(2) 0.66181(16) 0.26707(14) 0.0381(4) Uani d . 1 . .
C C25 0.9496(3) 0.65221(18) 0.31451(17) 0.0488(5) Uani d . 1 . .
H H25A 1.0406 0.7151 0.3626 0.059 Uiso calc R 1 . .
C C26 0.9640(3) 0.5505(2) 0.29138(18) 0.0556(6) Uani d . 1 . .
H H26A 1.0641 0.5455 0.3238 0.067 Uiso calc R 1 . .
C C27 0.8294(3) 0.45617(18) 0.21999(16) 0.0504(5) Uani d . 1 . .
C C28 0.6818(3) 0.4646(2) 0.17110(18) 0.0591(6) Uani d . 1 . .
H H28A 0.5913 0.4017 0.1226 0.071 Uiso calc R 1 . .
C C29 0.6684(3) 0.56674(19) 0.19433(17) 0.0538(5) Uani d . 1 . .
H H29A 0.5687 0.5718 0.1608 0.065 Uiso calc R 1 . .
C C30 0.8447(4) 0.3498(2) 0.20089(19) 0.0659(7) Uani d . 1 . .
C C6' 0.070(2) 0.3356(16) -0.0032(18) 0.082(2) Uani d PD 0.300(7) A 2
H H6'A 0.0324 0.2960 -0.0756 0.098 Uiso calc PR 0.300(7) A 2
H H6'B -0.0202 0.3477 0.0105 0.098 Uiso calc PR 0.300(7) A 2
C C7' 0.2159(17) 0.4385(11) 0.0334(12) 0.1006(17) Uani d PD 0.300(7) A 2
H H7'A 0.1932 0.4860 -0.0063 0.151 Uiso calc PR 0.300(7) A 2
H H7'B 0.3057 0.4212 0.0264 0.151 Uiso calc PR 0.300(7) A 2
H H7'C 0.2453 0.4762 0.1043 0.151 Uiso calc PR 0.300(7) A 2
N N1 0.2529(2) -0.02691(14) 0.13483(13) 0.0448(4) Uani d . 1 . .
H H1A 0.2896 -0.0779 0.1228 0.054 Uiso calc R 1 . .
N N2 0.1754(2) 0.07505(14) 0.24092(12) 0.0416(4) Uani d . 1 . .
H H2A 0.1310 0.0779 0.2846 0.050 Uiso calc R 1 . .
N N3 0.9225(3) 0.60999(18) 0.54293(17) 0.0738(6) Uani d . 1 . .
N N4 0.4650(2) 0.75428(16) 0.25562(13) 0.0516(4) Uani d . 1 . .
H H4A 0.3600 0.7300 0.2385 0.062 Uiso calc R 1 . .
N N5 0.6813(2) 0.79053(14) 0.20621(12) 0.0441(4) Uani d . 1 . .
H H5A 0.7242 0.8135 0.1658 0.053 Uiso calc R 1 . .
N N6 0.8613(4) 0.2675(2) 0.1898(2) 0.0943(9) Uani d . 1 . .
O O1 0.1803(2) 0.17349(17) -0.06000(12) 0.0695(5) Uani d . 1 . .
O O2 0.1501(3) 0.27880(16) 0.06545(13) 0.0776(6) Uani d . 1 . .
O O3 0.8045(2) 0.82617(18) 0.56068(12) 0.0720(5) Uani d . 1 . .
O O4 0.99902(18) 0.85749(13) 0.49825(11) 0.0513(4) Uani d . 1 . .
S S1 0.21451(8) -0.10085(6) 0.28636(5) 0.0632(2) Uani d . 1 . .
S S2 0.39778(8) 0.77075(5) 0.06890(4) 0.0592(2) 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'
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
N2 C1 N1 . . 116.14(17) ?
N2 C1 S1 . . 122.57(15) ?
N1 C1 S1 . . 121.29(16) ?
C4 C2 N1 . . 118.89(17) ?
C4 C2 C3 . . 127.33(19) ?
N1 C2 C3 . . 113.77(18) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 C5 . . 121.66(17) ?
C2 C4 C8 . . 120.44(17) ?
C5 C4 C8 . . 117.85(17) ?
O1 C5 O2 . . 121.6(2) ?
O1 C5 C4 . . 126.9(2) ?
O2 C5 C4 . . 111.51(17) ?
O2 C6 C7 . . 108.0(6) ?
O2 C6 H6A . . 110.1 ?
C7 C6 H6A . . 110.1 ?
O2 C6 H6B . . 110.1 ?
C7 C6 H6B . . 110.1 ?
H6A C6 H6B . . 108.4 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N2 C8 C4 . . 109.60(15) ?
N2 C8 C9 . . 109.97(15) ?
C4 C8 C9 . . 112.24(15) ?
N2 C8 H8A . . 108.3 ?
C4 C8 H8A . . 108.3 ?
C9 C8 H8A . . 108.3 ?
C15 C9 C10 . . 118.92(18) ?
C15 C9 C8 . . 120.95(17) ?
C10 C9 C8 . . 120.14(17) ?
C11 C10 C9 . . 120.83(19) ?
C11 C10 H10A . . 119.6 ?
C9 C10 H10A . . 119.6 ?
C12 C11 C10 . . 119.8(2) ?
C12 C11 H11A . . 120.1 ?
C10 C11 H11A . . 120.1 ?
C11 C12 C14 . . 119.99(19) ?
C11 C12 C13 . . 119.6(2) ?
C14 C12 C13 . . 120.4(2) ?
N3 C13 C12 . . 178.1(3) ?
C15 C14 C12 . . 119.8(2) ?
C15 C14 H14A . . 120.1 ?
C12 C14 H14A . . 120.1 ?
C14 C15 C9 . . 120.6(2) ?
C14 C15 H15A . . 119.7 ?
C9 C15 H15A . . 119.7 ?
N5 C16 N4 . . 116.15(18) ?
N5 C16 S2 . . 123.41(16) ?
N4 C16 S2 . . 120.44(17) ?
C19 C17 N4 . . 119.20(17) ?
C19 C17 C18 . . 127.79(19) ?
N4 C17 C18 . . 113.00(18) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 C20 . . 120.67(17) ?
C17 C19 C23 . . 120.26(17) ?
C20 C19 C23 . . 118.95(17) ?
O3 C20 O4 . . 122.34(19) ?
O3 C20 C19 . . 125.4(2) ?
O4 C20 C19 . . 112.29(16) ?
O4 C21 C22 . . 107.1(2) ?
O4 C21 H21A . . 110.3 ?
C22 C21 H21A . . 110.3 ?
O4 C21 H21B . . 110.3 ?
C22 C21 H21B . . 110.3 ?
H21A C21 H21B . . 108.5 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N5 C23 C19 . . 109.13(15) ?
N5 C23 C24 . . 110.81(15) ?
C19 C23 C24 . . 112.27(15) ?
N5 C23 H23A . . 108.2 ?
C19 C23 H23A . . 108.2 ?
C24 C23 H23A . . 108.2 ?
C25 C24 C29 . . 118.28(19) ?
C25 C24 C23 . . 119.63(18) ?
C29 C24 C23 . . 122.09(18) ?
C26 C25 C24 . . 121.0(2) ?
C26 C25 H25A . . 119.5 ?
C24 C25 H25A . . 119.5 ?
C25 C26 C27 . . 120.0(2) ?
C25 C26 H26A . . 120.0 ?
C27 C26 H26A . . 120.0 ?
C28 C27 C26 . . 119.6(2) ?
C28 C27 C30 . . 121.2(2) ?
C26 C27 C30 . . 119.1(2) ?
C27 C28 C29 . . 120.0(2) ?
C27 C28 H28A . . 120.0 ?
C29 C28 H28A . . 120.0 ?
C28 C29 C24 . . 121.0(2) ?
C28 C29 H29A . . 119.5 ?
C24 C29 H29A . . 119.5 ?
N6 C30 C27 . . 177.3(3) ?
C7' C6' O2 . . 95.9(11) ?
C7' C6' H6'A . . 112.6 ?
O2 C6' H6'A . . 112.6 ?
C7' C6' H6'B . . 112.6 ?
O2 C6' H6'B . . 112.6 ?
H6'A C6' H6'B . . 110.1 ?
C6' C7' H7'A . . 109.5 ?
C6' C7' H7'B . . 109.5 ?
H7'A C7' H7'B . . 109.5 ?
C6' C7' H7'C . . 109.5 ?
H7'A C7' H7'C . . 109.5 ?
H7'B C7' H7'C . . 109.5 ?
C1 N1 C2 . . 124.43(17) ?
C1 N1 H1A . . 117.8 ?
C2 N1 H1A . . 117.8 ?
C1 N2 C8 . . 125.33(15) ?
C1 N2 H2A . . 117.3 ?
C8 N2 H2A . . 117.3 ?
C16 N4 C17 . . 123.55(18) ?
C16 N4 H4A . . 118.2 ?
C17 N4 H4A . . 118.2 ?
C16 N5 C23 . . 125.58(16) ?
C16 N5 H5A . . 117.2 ?
C23 N5 H5A . . 117.2 ?
C5 O2 C6 . . 116.0(4) ?
C5 O2 C6' . . 119.6(10) ?
C20 O4 C21 . . 116.71(17) ?
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
C1 N2 . 1.329(3) ?
C1 N1 . 1.361(2) ?
C1 S1 . 1.680(2) ?
C2 C4 . 1.346(3) ?
C2 N1 . 1.391(3) ?
C2 C3 . 1.494(3) ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C4 C5 . 1.464(3) ?
C4 C8 . 1.514(2) ?
C5 O1 . 1.206(2) ?
C5 O2 . 1.333(3) ?
C6 O2 . 1.464(8) ?
C6 C7 . 1.473(9) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 N2 . 1.467(2) ?
C8 C9 . 1.529(3) ?
C8 H8A . 0.9800 ?
C9 C15 . 1.388(3) ?
C9 C10 . 1.389(3) ?
C10 C11 . 1.386(3) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.380(3) ?
C11 H11A . 0.9300 ?
C12 C14 . 1.391(3) ?
C12 C13 . 1.445(3) ?
C13 N3 . 1.144(3) ?
C14 C15 . 1.386(3) ?
C14 H14A . 0.9300 ?
C15 H15A . 0.9300 ?
C16 N5 . 1.327(3) ?
C16 N4 . 1.370(3) ?
C16 S2 . 1.679(2) ?
C17 C19 . 1.345(3) ?
C17 N4 . 1.394(3) ?
C17 C18 . 1.508(3) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 C20 . 1.469(3) ?
C19 C23 . 1.521(2) ?
C20 O3 . 1.210(2) ?
C20 O4 . 1.337(3) ?
C21 O4 . 1.452(3) ?
C21 C22 . 1.489(4) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 N5 . 1.471(2) ?
C23 C24 . 1.528(3) ?
C23 H23A . 0.9800 ?
C24 C25 . 1.386(3) ?
C24 C29 . 1.391(3) ?
C25 C26 . 1.385(3) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.385(3) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.381(3) ?
C27 C30 . 1.445(3) ?
C28 C29 . 1.385(3) ?
C28 H28A . 0.9300 ?
C29 H29A . 0.9300 ?
C30 N6 . 1.137(3) ?
C6' C7' . 1.453(16) ?
C6' O2 . 1.51(2) ?
C6' H6'A . 0.9700 ?
C6' H6'B . 0.9700 ?
C7' H7'A . 0.9600 ?
C7' H7'B . 0.9600 ?
C7' H7'C . 0.9600 ?
N1 H1A . 0.8600 ?
N2 H2A . 0.8600 ?
N4 H4A . 0.8600 ?
N5 H5A . 0.8600 ?
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
N1 H1A S2 1_545 0.86 2.60 3.4612(19) 174.3
N2 H2A O3 2_666 0.86 2.14 2.843(2) 138.4
N5 H5A O1 2_665 0.86 2.01 2.852(2) 165.2
