##############################################################################
#                                                                            #
# 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     SHELXL-97
_journal_date_recd_electronic     2012-06-29
_journal_date_accepted     2012-08-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue     10
_journal_page_first     o2882
_journal_page_last     o2883
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536812035350
_journal_coeditor_code     BQ2371
_publ_contact_author_name     'Butcher, Ray J.'
_publ_contact_author_address
;
Department of Chemistry
Howard University
525 College Street NW,
Washington, DC 20059, USA
;
_publ_contact_author_email     rbutcher99@yahoo.com
_publ_contact_author_fax     '202 806-5442'
_publ_contact_author_phone     '703 585-6631'
_publ_section_title
;
1-(Naphthalen-1-yl)-3-[(thiophen-2-yl)carbonyl]thiourea
;
loop_
    _publ_author_name
    _publ_author_address
    'Singh, Durga P.'
;
Department of Chemistry
M. M. V., Banaras Hindu University
Varanasi 221 005, India
;
    'Pratap, Seema'
;
Department of Chemistry
M. M. V., Banaras Hindu University
Varanasi 221 005, India
;
    'Gupta, Sushil K.'
;
School of Studies in Chemistry
Jiwaji University
Gwalior 474 011, India
;
    'Butcher, Ray J.'
;
Department of Chemistry
Howard University
525 College Street NW,
Washington, DC 20059, USA
;
data_I
_chemical_name_systematic
;
1-(Naphthalen-1-yl)-3-[(thiophen-2-yl)carbonyl]thiourea
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H12 N2 O S2'
_chemical_formula_sum     'C16 H12 N2 O S2'
_chemical_formula_iupac     'C16 H12 N2 O S2'
_chemical_formula_weight     312.40
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     14.929(2)
_cell_length_b     5.9086(8)
_cell_length_c     17.071(3)
_cell_angle_alpha     90.00
_cell_angle_beta     104.030(14)
_cell_angle_gamma     90.00
_cell_volume     1460.9(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1174
_cell_measurement_theta_min     3.2508
_cell_measurement_theta_max     27.2514
_cell_measurement_temperature     173(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.420
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     648
_exptl_absorpt_coefficient_mu     0.363
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2007)
;
_exptl_absorpt_correction_T_min     0.71159
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details     ?
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     16.0938
_diffrn_reflns_number     4822
_diffrn_reflns_av_R_equivalents     0.0516
_diffrn_reflns_av_sigmaI/netI     0.0827
_diffrn_reflns_theta_min     3.66
_diffrn_reflns_theta_max     25.49
_diffrn_reflns_theta_full     25.49
_diffrn_measured_fraction_theta_max     0.969
_diffrn_measured_fraction_theta_full     0.969
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -6
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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     2625
_reflns_number_gt     1626
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0956
_refine_ls_R_factor_gt     0.0492
_refine_ls_wR_factor_gt     0.1104
_refine_ls_wR_factor_ref     0.1651
_refine_ls_goodness_of_fit_ref     1.086
_refine_ls_restrained_S_all     1.084
_refine_ls_number_reflns     2625
_refine_ls_number_parameters     210
_refine_ls_number_restraints     10
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0580P)²+0.3695P] 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     0.327
_refine_diff_density_min     -0.309
_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'
    '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'
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (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 S1A 0.962(3) 0.732(11) 0.421(4) 0.0764(5) Uani d P 0.023(3) 1 A 1
    S S1B 0.98334(7) 0.6323(3) 0.38685(9) 0.0764(5) Uani d P 0.977(3) 1 A 2
    S S2A 0.66455(8) -0.0348(2) 0.46547(8) 0.0582(4) Uani d PD 0.862(3) 1 A 1
    C C13A 0.7707(3) 0.0902(7) 0.4715(3) 0.0404(11) Uani d PD 0.862(3) 1 A 1
    C C14A 0.8378(4) -0.0413(13) 0.5210(5) 0.0655(19) Uani d PD 0.862(3) 1 A 1
    H H14A 0.9018 -0.0083 0.5310 0.079 Uiso calc PR 0.862(3) 1 A 1
    C C15A 0.8041(4) -0.2228(11) 0.5543(4) 0.0655(15) Uani d PD 0.862(3) 1 A 1
    H H15A 0.8419 -0.3270 0.5900 0.079 Uiso calc PR 0.862(3) 1 A 1
    C C16A 0.7114(4) -0.2380(12) 0.5309(6) 0.0695(14) Uani d PD 0.862(3) 1 A 1
    H H16A 0.6765 -0.3515 0.5496 0.083 Uiso calc PR 0.862(3) 1 A 1
    S S2B 0.8612(8) -0.036(2) 0.5239(9) 0.0582(4) Uani d PD 0.138(3) 1 A 2
    C C13B 0.7593(17) 0.051(5) 0.4590(19) 0.0404(11) Uani d PD 0.138(3) 1 A 2
    C C14B 0.6895(17) -0.046(5) 0.488(2) 0.0655(19) Uani d PD 0.138(3) 1 A 2
    H H14B 0.6294 0.0174 0.4803 0.079 Uiso calc PR 0.138(3) 1 A 2
    C C15B 0.716(2) -0.242(7) 0.530(4) 0.0655(15) Uani d PD 0.138(3) 1 A 2
    H H15B 0.6767 -0.3658 0.5338 0.079 Uiso calc PR 0.138(3) 1 A 2
    C C16B 0.807(2) -0.233(7) 0.566(3) 0.0695(14) Uani d PD 0.138(3) 1 A 2
    H H16B 0.8373 -0.3273 0.6097 0.083 Uiso calc PR 0.138(3) 1 A 2
    O O1 0.69721(14) 0.3590(3) 0.37691(14) 0.0546(6) Uani d . 1 1 A .
    N N1 0.79871(16) 0.6726(4) 0.33310(16) 0.0440(7) Uani d . 1 1 A .
    H H1A 0.7462 0.6094 0.3360 0.053 Uiso calc R 1 1 . .
    N N2 0.85320(16) 0.3884(4) 0.42315(16) 0.0452(7) Uani d . 1 1 A .
    H H2A 0.9009 0.3300 0.4579 0.054 Uiso calc R 1 1 . .
    C C1 0.7879(2) 0.8627(5) 0.28085(19) 0.0432(8) Uani d . 1 1 . .
    C C2 0.8584(2) 1.0074(5) 0.2753(2) 0.0541(9) Uani d . 1 1 . .
    H H2 0.9196 0.9774 0.3054 0.065 Uiso calc R 1 1 . .
    C C3 0.8401(3) 1.1985(5) 0.2255(2) 0.0585(10) Uani d . 1 1 . .
    H H3 0.8894 1.2973 0.2223 0.070 Uiso calc R 1 1 . .
    C C4 0.7537(3) 1.2454(5) 0.1817(2) 0.0570(9) Uani d . 1 1 . .
    H H4 0.7429 1.3778 0.1492 0.068 Uiso calc R 1 1 . .
    C C5 0.6798(2) 1.0997(5) 0.1838(2) 0.0468(8) Uani d . 1 1 . .
    C C6 0.5901(3) 1.1427(6) 0.1368(2) 0.0594(10) Uani d . 1 1 . .
    H H6 0.5788 1.2741 0.1038 0.071 Uiso calc R 1 1 . .
    C C7 0.5189(3) 0.9981(6) 0.1379(2) 0.0659(11) Uani d . 1 1 . .
    H H7 0.4587 1.0297 0.1060 0.079 Uiso calc R 1 1 . .
    C C8 0.5347(2) 0.8048(6) 0.1857(2) 0.0574(10) Uani d . 1 1 . .
    H H8 0.4851 0.7044 0.1859 0.069 Uiso calc R 1 1 . .
    C C9 0.6200(2) 0.7578(5) 0.2319(2) 0.0494(9) Uani d . 1 1 . .
    H H9 0.6291 0.6249 0.2642 0.059 Uiso calc R 1 1 . .
    C C10 0.6962(2) 0.9031(5) 0.23326(19) 0.0416(8) Uani d . 1 1 . .
    C C11 0.8727(2) 0.5719(5) 0.37841(19) 0.0434(8) Uani d . 1 1 . .
    C C12 0.7696(2) 0.2864(5) 0.4203(2) 0.0433(8) Uani d . 1 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    S1A C11 . 1.65(5) ?
    S1B C11 . 1.661(3) ?
    S2A C16A . 1.674(6) ?
    S2A C13A . 1.729(4) ?
    C13A C14A . 1.383(7) ?
    C13A C12 . 1.449(5) ?
    C14A C15A . 1.365(8) ?
    C14A H14A . 0.9500 ?
    C15A C16A . 1.347(6) ?
    C15A H15A . 0.9500 ?
    C16A H16A . 0.9500 ?
    S2B C16B . 1.67(2) ?
    S2B C13B . 1.728(19) ?
    C13B C14B . 1.39(2) ?
    C13B C12 . 1.56(3) ?
    C14B C15B . 1.37(2) ?
    C14B H14B . 0.9500 ?
    C15B C16B . 1.350(18) ?
    C15B H15B . 0.9500 ?
    C16B H16B . 0.9500 ?
    O1 C12 . 1.230(3) ?
    N1 C11 . 1.326(4) ?
    N1 C1 . 1.419(4) ?
    N1 H1A . 0.8800 ?
    N2 C12 . 1.376(4) ?
    N2 C11 . 1.397(4) ?
    N2 H2A . 0.8800 ?
    C1 C2 . 1.377(4) ?
    C1 C10 . 1.432(4) ?
    C2 C3 . 1.401(5) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.353(5) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.408(5) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.407(4) ?
    C5 C10 . 1.422(4) ?
    C6 C7 . 1.367(5) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.390(5) ?
    C7 H7 . 0.9500 ?
    C8 C9 . 1.354(4) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.421(4) ?
    C9 H9 . 0.9500 ?
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
    C16A S2A C13A . . 92.2(2) ?
    C14A C13A C12 . . 136.0(5) ?
    C14A C13A S2A . . 108.3(4) ?
    C12 C13A S2A . . 115.4(3) ?
    C15A C14A C13A . . 114.2(5) ?
    C15A C14A H14A . . 122.9 ?
    C13A C14A H14A . . 122.9 ?
    C16A C15A C14A . . 112.6(5) ?
    C16A C15A H15A . . 123.7 ?
    C14A C15A H15A . . 123.7 ?
    C15A C16A S2A . . 112.5(5) ?
    C15A C16A H16A . . 123.7 ?
    S2A C16A H16A . . 123.7 ?
    C16B S2B C13B . . 92.5(12) ?
    C14B C13B C12 . . 133(2) ?
    C14B C13B S2B . . 105.6(15) ?
    C12 C13B S2B . . 112.0(16) ?
    C15B C14B C13B . . 113(2) ?
    C15B C14B H14B . . 123.6 ?
    C13B C14B H14B . . 123.6 ?
    C16B C15B C14B . . 110(2) ?
    C16B C15B H15B . . 125.2 ?
    C14B C15B H15B . . 125.2 ?
    C15B C16B S2B . . 112(2) ?
    C15B C16B H16B . . 124.2 ?
    S2B C16B H16B . . 124.2 ?
    C11 N1 C1 . . 132.4(3) ?
    C11 N1 H1A . . 113.8 ?
    C1 N1 H1A . . 113.8 ?
    C12 N2 C11 . . 128.9(2) ?
    C12 N2 H2A . . 115.5 ?
    C11 N2 H2A . . 115.5 ?
    C2 C1 N1 . . 124.2(3) ?
    C2 C1 C10 . . 119.9(3) ?
    N1 C1 C10 . . 115.9(3) ?
    C1 C2 C3 . . 120.2(3) ?
    C1 C2 H2 . . 119.9 ?
    C3 C2 H2 . . 119.9 ?
    C4 C3 C2 . . 121.3(3) ?
    C4 C3 H3 . . 119.3 ?
    C2 C3 H3 . . 119.3 ?
    C3 C4 C5 . . 120.6(3) ?
    C3 C4 H4 . . 119.7 ?
    C5 C4 H4 . . 119.7 ?
    C4 C5 C6 . . 121.3(3) ?
    C4 C5 C10 . . 119.4(3) ?
    C6 C5 C10 . . 119.3(3) ?
    C7 C6 C5 . . 121.0(3) ?
    C7 C6 H6 . . 119.5 ?
    C5 C6 H6 . . 119.5 ?
    C6 C7 C8 . . 119.9(3) ?
    C6 C7 H7 . . 120.0 ?
    C8 C7 H7 . . 120.0 ?
    C9 C8 C7 . . 120.8(3) ?
    C9 C8 H8 . . 119.6 ?
    C7 C8 H8 . . 119.6 ?
    C8 C9 C10 . . 121.4(3) ?
    C8 C9 H9 . . 119.3 ?
    C10 C9 H9 . . 119.3 ?
    C9 C10 C5 . . 117.5(3) ?
    C9 C10 C1 . . 124.0(3) ?
    C5 C10 C1 . . 118.5(3) ?
    N1 C11 N2 . . 114.4(3) ?
    N1 C11 S1A . . 118(2) ?
    N2 C11 S1A . . 117.1(18) ?
    N1 C11 S1B . . 128.6(3) ?
    N2 C11 S1B . . 117.0(2) ?
    S1A C11 S1B . . 33(3) ?
    O1 C12 N2 . . 121.7(3) ?
    O1 C12 C13A . . 121.5(3) ?
    N2 C12 C13A . . 116.8(3) ?
    O1 C12 C13B . . 113.8(9) ?
    N2 C12 C13B . . 123.8(9) ?
    C13A C12 C13B . . 11.9(13) ?
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
    C16A S2A C13A C14A . . . . 3.3(6) ?
    C16A S2A C13A C12 . . . . 178.1(5) ?
    C12 C13A C14A C15A . . . . -176.1(6) ?
    S2A C13A C14A C15A . . . . -2.9(8) ?
    C13A C14A C15A C16A . . . . 0.8(11) ?
    C14A C15A C16A S2A . . . . 1.9(11) ?
    C13A S2A C16A C15A . . . . -3.0(8) ?
    C16B S2B C13B C14B . . . . 13(4) ?
    C16B S2B C13B C12 . . . . 164(3) ?
    C12 C13B C14B C15B . . . . -169(4) ?
    S2B C13B C14B C15B . . . . -27(5) ?
    C13B C14B C15B C16B . . . . 30(6) ?
    C14B C15B C16B S2B . . . . -19(7) ?
    C13B S2B C16B C15B . . . . 3(5) ?
    C11 N1 C1 C2 . . . . -9.6(5) ?
    C11 N1 C1 C10 . . . . 171.8(3) ?
    N1 C1 C2 C3 . . . . -176.2(3) ?
    C10 C1 C2 C3 . . . . 2.3(5) ?
    C1 C2 C3 C4 . . . . -0.2(5) ?
    C2 C3 C4 C5 . . . . -1.3(5) ?
    C3 C4 C5 C6 . . . . -178.1(3) ?
    C3 C4 C5 C10 . . . . 0.7(5) ?
    C4 C5 C6 C7 . . . . 178.6(4) ?
    C10 C5 C6 C7 . . . . -0.2(5) ?
    C5 C6 C7 C8 . . . . -0.3(6) ?
    C6 C7 C8 C9 . . . . 0.4(6) ?
    C7 C8 C9 C10 . . . . -0.2(5) ?
    C8 C9 C10 C5 . . . . -0.3(5) ?
    C8 C9 C10 C1 . . . . 180.0(3) ?
    C4 C5 C10 C9 . . . . -178.4(3) ?
    C6 C5 C10 C9 . . . . 0.4(5) ?
    C4 C5 C10 C1 . . . . 1.4(4) ?
    C6 C5 C10 C1 . . . . -179.8(3) ?
    C2 C1 C10 C9 . . . . 176.9(3) ?
    N1 C1 C10 C9 . . . . -4.5(5) ?
    C2 C1 C10 C5 . . . . -2.8(5) ?
    N1 C1 C10 C5 . . . . 175.8(3) ?
    C1 N1 C11 N2 . . . . 178.7(3) ?
    C1 N1 C11 S1A . . . . 35(3) ?
    C1 N1 C11 S1B . . . . -2.6(5) ?
    C12 N2 C11 N1 . . . . 7.1(5) ?
    C12 N2 C11 S1A . . . . 151(3) ?
    C12 N2 C11 S1B . . . . -171.6(3) ?
    C11 N2 C12 O1 . . . . -3.4(5) ?
    C11 N2 C12 C13A . . . . 177.1(3) ?
    C11 N2 C12 C13B . . . . 165.9(17) ?
    C14A C13A C12 O1 . . . . 174.0(6) ?
    S2A C13A C12 O1 . . . . 1.2(5) ?
    C14A C13A C12 N2 . . . . -6.5(8) ?
    S2A C13A C12 N2 . . . . -179.4(3) ?
    C14A C13A C12 C13B . . . . 122(7) ?
    S2A C13A C12 C13B . . . . -51(6) ?
    C14B C13B C12 O1 . . . . -36(4) ?
    S2B C13B C12 O1 . . . . -176.6(15) ?
    C14B C13B C12 N2 . . . . 154(3) ?
    S2B C13B C12 N2 . . . . 13(3) ?
    C14B C13B C12 C13A . . . . 96(9) ?
    S2B C13B C12 C13A . . . . -44(5) ?
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 O1 . 0.88 1.86 2.615(3) 142.7
    N2 H2A S2B . 0.88 2.57 3.026(14) 112.9
    N2 H2A S1A 3_766 0.88 2.56 3.41(4) 163.7
    N2 H2A S1B 3_766 0.88 2.80 3.557(3) 145.2
