##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2013-03-19
_journal_date_accepted     2013-05-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      7
_journal_page_first     o1003
_journal_page_last     o1003
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536813014487
_journal_coeditor_code     DS2229
_publ_contact_author_name     'Kai, Guo'
_publ_contact_author_address
;
College of Life Science and Pharmaceutical Engineering
Nanjing University of Technology
Puzhunan Road No.30 Nanjing
Nanjing 210009
People's Republic of China
;
_publ_contact_author_email     kaiguo@njut.edu.cn
_publ_contact_author_fax     '86 25  58139926'
_publ_contact_author_phone     '86 25  58139926'
_publ_section_title
;
2-[(5-Methylthiophen-2-yl)methylidene]malononitrile
;
loop_
    _publ_author_name
    _publ_author_address
    'Xuewei Liu'
;
College of Biotechnology and Pharmaceutical Engineering
Nanjing University of Technology,
Puzhunan Road No.30 Nanjing,
Nanjing 210009
People's Republic of China
;
    'Zhengbang Chen'
;
College of Biotechnology and Pharmaceutical Engineering
Nanjing University of Technology,
Puzhunan Road No.30 Nanjing,
Nanjing 210009
People's Republic of China
;
    'Weiwei Cao'
;
College of Biotechnology and Pharmaceutical Engineering
Nanjing University of Technology,
Puzhunan Road No.30 Nanjing,
Nanjing 210009
People's Republic of China
;
    'Haifeng Gan'
;
College of Biotechnology and Pharmaceutical Engineering
Nanjing University of Technology,
Puzhunan Road No.30 Nanjing,
Nanjing 210009
People's Republic of China
;
    'Kai Guo'
;
College of Biotechnology and Pharmaceutical Engineering
Nanjing University of Technology,
Puzhunan Road No.30 Nanjing,
Nanjing 210009
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
2-[(5-Methylthiophen-2-yl)methylidene]malononitrile
;
_chemical_name_common     ?
_chemical_formula_moiety     'C9 H6 N2 S'
_chemical_formula_sum     'C9 H6 N2 S'
_chemical_formula_iupac     'C9 H6 N2 S'
_chemical_formula_weight     174.22
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     9.1120(18)
_cell_length_b     9.9380(2)
_cell_length_c     10.1350(2)
_cell_angle_alpha     81.10(3)
_cell_angle_beta     80.71(3)
_cell_angle_gamma     86.70(3)
_cell_volume     894.3(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     9
_cell_measurement_theta_max     13
_cell_measurement_temperature     293(2)
_exptl_crystal_description     colorless
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.294
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     360
_exptl_absorpt_coefficient_mu     0.303
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min     0.9145
_exptl_absorpt_correction_T_max     0.9703
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3465
_diffrn_reflns_av_R_equivalents     0.0813
_diffrn_reflns_av_sigmaI/netI     0.1244
_diffrn_reflns_theta_min     2.06
_diffrn_reflns_theta_max     25.37
_diffrn_reflns_theta_full     25.37
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     3
_diffrn_standards_interval_count     200
_diffrn_standards_decay_%     1
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     3247
_reflns_number_gt     1399
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1750
_refine_ls_R_factor_gt     0.0697
_refine_ls_wR_factor_gt     0.0840
_refine_ls_wR_factor_ref     0.1024
_refine_ls_goodness_of_fit_ref     1.001
_refine_ls_restrained_S_all     1.001
_refine_ls_number_reflns     3247
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0170P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.203
_refine_diff_density_min     -0.278
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 EXPRESS (Enraf--Nonius, 1989)'
_computing_cell_refinement     'CAD-4 EXPRESS (Enraf--Nonius, 1989)'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S1 0.49006(14) 0.26105(12) -0.05976(12) 0.0669(4) Uani d . 1 1 . .
    N N1 0.4196(5) 0.3320(4) -0.3837(4) 0.0881(14) Uani d . 1 1 . .
    C C1 0.4416(6) 0.3227(5) 0.2007(5) 0.0890(16) Uani d . 1 1 . .
    H H1A 0.4734 0.2980 0.2872 0.133 Uiso calc R 1 1 . .
    H H1B 0.3370 0.3081 0.2092 0.133 Uiso calc R 1 1 . .
    H H1C 0.4603 0.4171 0.1682 0.133 Uiso calc R 1 1 . .
    C C2 0.5250(5) 0.2376(5) 0.1038(4) 0.0659(14) Uani d . 1 1 . .
    N N2 0.7023(5) 0.0147(5) -0.5565(4) 0.0922(15) Uani d . 1 1 . .
    C C3 0.6315(5) 0.1367(5) 0.1227(5) 0.0712(15) Uani d . 1 1 . .
    H H3A 0.6654 0.1091 0.2047 0.085 Uiso calc R 1 1 . .
    C C4 0.6835(5) 0.0797(4) 0.0059(4) 0.0657(13) Uani d . 1 1 . .
    H H4A 0.7563 0.0102 0.0025 0.079 Uiso calc R 1 1 . .
    C C5 0.6177(5) 0.1354(4) -0.1039(4) 0.0505(12) Uani d . 1 1 . .
    C C6 0.6545(5) 0.0882(4) -0.2296(4) 0.0540(12) Uani d . 1 1 . .
    H H6A 0.7237 0.0157 -0.2307 0.065 Uiso calc R 1 1 . .
    C C7 0.6063(4) 0.1304(4) -0.3479(4) 0.0525(12) Uani d . 1 1 . .
    C C8 0.5028(5) 0.2431(5) -0.3670(4) 0.0630(14) Uani d . 1 1 . .
    C C9 0.6586(5) 0.0674(5) -0.4633(5) 0.0644(14) Uani d . 1 1 . .
    S S2 -0.01039(14) 0.76331(12) 0.47759(12) 0.0648(4) Uani d . 1 1 . .
    N N3 -0.0749(5) 0.8358(4) 0.8055(4) 0.1014(16) Uani d . 1 1 . .
    N N4 0.2033(5) 0.5077(4) 0.9825(4) 0.0876(14) Uani d . 1 1 . .
    C C10 -0.0682(5) 0.8159(5) 0.2138(4) 0.0893(17) Uani d . 1 1 . .
    H H10A -0.0390 0.7866 0.1272 0.134 Uiso calc R 1 1 . .
    H H10B -0.0479 0.9107 0.2070 0.134 Uiso calc R 1 1 . .
    H H10C -0.1726 0.8030 0.2428 0.134 Uiso calc R 1 1 . .
    C C11 0.0171(5) 0.7347(5) 0.3137(4) 0.0602(13) Uani d . 1 1 . .
    C C12 0.1235(6) 0.6340(5) 0.2928(4) 0.0652(14) Uani d . 1 1 . .
    H H12A 0.1542 0.6064 0.2088 0.078 Uiso calc R 1 1 . .
    C C13 0.1810(5) 0.5769(4) 0.4076(5) 0.0641(13) Uani d . 1 1 . .
    H H13A 0.2525 0.5063 0.4094 0.077 Uiso calc R 1 1 . .
    C C14 0.1206(4) 0.6363(4) 0.5186(4) 0.0540(12) Uani d . 1 1 . .
    C C15 0.1587(5) 0.5924(4) 0.6492(4) 0.0563(12) Uani d . 1 1 . .
    H H15A 0.2295 0.5211 0.6526 0.068 Uiso calc R 1 1 . .
    C C16 0.1108(5) 0.6353(4) 0.7697(4) 0.0506(11) Uani d . 1 1 . .
    C C17 0.0059(5) 0.7456(5) 0.7899(4) 0.0603(14) Uani d . 1 1 . .
    C C18 0.1617(5) 0.5647(5) 0.8883(5) 0.0640(14) Uani d . 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    S1 0.0696(9) 0.0566(8) 0.0684(9) 0.0139(7) -0.0053(7) -0.0016(6)
    N1 0.083(3) 0.074(3) 0.102(3) 0.030(3) -0.019(3) -0.004(2)
    C1 0.095(4) 0.091(4) 0.076(4) 0.006(3) -0.007(3) -0.006(3)
    C2 0.061(3) 0.069(3) 0.061(3) 0.000(3) 0.004(3) -0.002(3)
    N2 0.088(4) 0.104(4) 0.084(3) 0.024(3) -0.023(3) -0.013(3)
    C3 0.068(4) 0.068(4) 0.070(3) 0.008(3) -0.008(3) 0.009(3)
    C4 0.071(4) 0.050(3) 0.070(3) 0.006(3) -0.010(3) 0.006(2)
    C5 0.052(3) 0.045(3) 0.047(3) 0.007(2) -0.002(2) 0.007(2)
    C6 0.049(3) 0.038(3) 0.066(3) 0.005(2) 0.001(2) 0.008(2)
    C7 0.043(3) 0.047(3) 0.061(3) 0.014(2) -0.003(2) 0.003(2)
    C8 0.059(3) 0.065(3) 0.059(3) 0.008(3) 0.000(3) -0.002(3)
    C9 0.057(3) 0.066(3) 0.065(3) 0.016(3) -0.010(3) 0.000(3)
    S2 0.0640(9) 0.0575(8) 0.0679(9) 0.0153(7) -0.0109(7) 0.0010(6)
    N3 0.118(4) 0.083(3) 0.095(3) 0.038(3) -0.005(3) -0.014(3)
    N4 0.097(4) 0.087(3) 0.079(3) 0.019(3) -0.029(3) -0.003(2)
    C10 0.083(4) 0.110(4) 0.072(3) -0.007(3) -0.023(3) 0.008(3)
    C11 0.058(3) 0.061(3) 0.053(3) -0.010(3) 0.002(2) 0.009(2)
    C12 0.072(4) 0.065(3) 0.058(3) -0.002(3) -0.001(3) -0.016(3)
    C13 0.057(3) 0.054(3) 0.075(3) 0.010(2) -0.002(3) -0.001(3)
    C14 0.048(3) 0.048(3) 0.061(3) 0.003(2) -0.001(2) -0.001(2)
    C15 0.046(3) 0.040(3) 0.077(3) 0.010(2) -0.004(2) 0.001(2)
    C16 0.054(3) 0.042(3) 0.052(3) 0.010(2) -0.007(2) 0.001(2)
    C17 0.069(3) 0.046(3) 0.061(3) 0.019(3) -0.005(3) -0.004(2)
    C18 0.054(3) 0.063(3) 0.072(3) 0.018(3) -0.013(3) -0.006(3)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    S1 C2 . 1.716(4) ?
    S1 C5 . 1.717(4) ?
    N1 C8 . 1.141(5) ?
    C1 C2 . 1.483(6) ?
    C1 H1A . 0.9600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C2 C3 . 1.368(6) ?
    N2 C9 . 1.155(5) ?
    C3 C4 . 1.394(5) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.375(5) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.409(5) ?
    C6 C7 . 1.342(5) ?
    C6 H6A . 0.9300 ?
    C7 C9 . 1.414(6) ?
    C7 C8 . 1.432(6) ?
    S2 C11 . 1.704(4) ?
    S2 C14 . 1.736(4) ?
    N3 C17 . 1.141(5) ?
    N4 C18 . 1.141(5) ?
    C10 C11 . 1.486(5) ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
    C11 C12 . 1.369(6) ?
    C12 C13 . 1.381(6) ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.373(5) ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.420(5) ?
    C15 C16 . 1.353(5) ?
    C15 H15A . 0.9300 ?
    C16 C18 . 1.426(5) ?
    C16 C17 . 1.429(5) ?
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 S1 C5 . . 92.6(2) ?
    C2 C1 H1A . . 109.5 ?
    C2 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    C2 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    C3 C2 C1 . . 129.9(5) ?
    C3 C2 S1 . . 110.8(4) ?
    C1 C2 S1 . . 119.2(4) ?
    C2 C3 C4 . . 112.8(4) ?
    C2 C3 H3A . . 123.6 ?
    C4 C3 H3A . . 123.6 ?
    C5 C4 C3 . . 114.0(4) ?
    C5 C4 H4A . . 123.0 ?
    C3 C4 H4A . . 123.0 ?
    C4 C5 C6 . . 121.7(4) ?
    C4 C5 S1 . . 109.8(3) ?
    C6 C5 S1 . . 128.5(3) ?
    C7 C6 C5 . . 130.7(4) ?
    C7 C6 H6A . . 114.6 ?
    C5 C6 H6A . . 114.6 ?
    C6 C7 C9 . . 121.4(4) ?
    C6 C7 C8 . . 122.8(4) ?
    C9 C7 C8 . . 115.8(4) ?
    N1 C8 C7 . . 178.9(5) ?
    N2 C9 C7 . . 179.2(5) ?
    C11 S2 C14 . . 91.3(2) ?
    C11 C10 H10A . . 109.5 ?
    C11 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C11 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C12 C11 C10 . . 128.2(4) ?
    C12 C11 S2 . . 111.3(3) ?
    C10 C11 S2 . . 120.5(4) ?
    C11 C12 C13 . . 114.0(4) ?
    C11 C12 H12A . . 123.0 ?
    C13 C12 H12A . . 123.0 ?
    C14 C13 C12 . . 112.4(4) ?
    C14 C13 H13A . . 123.8 ?
    C12 C13 H13A . . 123.8 ?
    C13 C14 C15 . . 122.8(4) ?
    C13 C14 S2 . . 111.0(3) ?
    C15 C14 S2 . . 126.1(3) ?
    C16 C15 C14 . . 131.7(4) ?
    C16 C15 H15A . . 114.1 ?
    C14 C15 H15A . . 114.1 ?
    C15 C16 C18 . . 119.4(4) ?
    C15 C16 C17 . . 124.7(4) ?
    C18 C16 C17 . . 115.8(4) ?
    N3 C17 C16 . . 178.3(5) ?
    N4 C18 C16 . . 179.5(5) ?
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
    C5 S1 C2 C3 . . . . 0.1(4) ?
    C5 S1 C2 C1 . . . . -179.6(4) ?
    C1 C2 C3 C4 . . . . 179.7(5) ?
    S1 C2 C3 C4 . . . . 0.0(5) ?
    C2 C3 C4 C5 . . . . -0.2(6) ?
    C3 C4 C5 C6 . . . . -178.6(4) ?
    C3 C4 C5 S1 . . . . 0.3(5) ?
    C2 S1 C5 C4 . . . . -0.2(4) ?
    C2 S1 C5 C6 . . . . 178.6(4) ?
    C4 C5 C6 C7 . . . . -178.2(4) ?
    S1 C5 C6 C7 . . . . 3.1(7) ?
    C5 C6 C7 C9 . . . . -180.0(4) ?
    C5 C6 C7 C8 . . . . 1.8(7) ?
    C6 C7 C8 N1 . . . .  -15E1(3)
                                 ?
    C9 C7 C8 N1 . . . .  3E1(3)
                               ?
    C6 C7 C9 N2 . . . . 1E1(4)
                              ?
    C8 C7 C9 N2 . . . .  -18E1(10)
                                  ?
    C14 S2 C11 C12 . . . . -0.9(4) ?
    C14 S2 C11 C10 . . . . 179.8(4) ?
    C10 C11 C12 C13 . . . . -179.3(4) ?
    S2 C11 C12 C13 . . . . 1.4(5) ?
    C11 C12 C13 C14 . . . . -1.3(6) ?
    C12 C13 C14 C15 . . . . 178.0(4) ?
    C12 C13 C14 S2 . . . . 0.6(5) ?
    C11 S2 C14 C13 . . . . 0.2(4) ?
    C11 S2 C14 C15 . . . . -177.2(4) ?
    C13 C14 C15 C16 . . . . -178.8(4) ?
    S2 C14 C15 C16 . . . . -1.8(7) ?
    C14 C15 C16 C18 . . . . 175.5(4) ?
    C14 C15 C16 C17 . . . . -1.9(7) ?
    C15 C16 C17 N3 . . . . -92(17) ?
    C18 C16 C17 N3 . . . . 91(17) ?
    C15 C16 C18 N4 . . . .  2E1(7)
                                  ?
    C17 C16 C18 N4 . . . .  -16E1(7)
                                    ?
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
    C3 H3A N2 1_556 0.93 2.52 3.439(6) 168 yes
    C6 H6A N3 1_644 0.93 2.52 3.434(6) 169 yes
    C12 H12A N4 1_554 0.93 2.60 3.518(6) 171 yes
    C15 H15A N1 1_556 0.93 2.51 3.430(6) 170 yes
