##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2007-11-08
_journal_date_accepted     2007-11-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue     12
_journal_page_first     o4692
_journal_page_last     o4692
_journal_paper_category     QO
_journal_coeditor_code     HB2651
_publ_contact_author_name     ' Edward RT Tiekink '
_publ_contact_author_address
;
    Department of Chemistry,
    The University of Texas,
    One UTSA Circle,
    San Antonio, Texas 78249-0698,
    U.S.A.
;
_publ_contact_author_email     edward.tiekink@utsa.edu
_publ_contact_author_fax     ' 1 210 458 7428 '
_publ_contact_author_phone     ' 1 210 458 5774 '
_publ_section_title
;
N,N'-Di-o-tolylthiourea
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Kuan, Fong Sheen' .
;
Department of Chemistry, National University of Singapore,
Singapore 117543
;
    'Tiekink, Edward R. T.' .
;
Department of Chemistry, University of Texas at San Antonio,
One UTSA Circle, San Antonio, Texas 78249-0698,
USA
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
N,N'-Di-o-tolylthiourea
;
_chemical_name_common     ?
_chemical_formula_moiety     'C15 H16 N2 S1'
_chemical_formula_sum     'C15 H16 N2 S1'
_chemical_formula_iupac     'C15 H16 N2 S'
_chemical_formula_weight     256.37
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n '
_symmetry_space_group_name_Hall     '-P 2yn '
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     12.4391(6)
_cell_length_b     9.5274(4)
_cell_length_c     23.5683(11)
_cell_angle_alpha     90
_cell_angle_beta     93.3470(10)
_cell_angle_gamma     90
_cell_volume     2788.4(2)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     2837
_cell_measurement_theta_min     2.3
_cell_measurement_theta_max     23.1
_cell_measurement_temperature     223(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.08
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.221
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1088
_exptl_absorpt_coefficient_mu     0.216
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     223(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker AXS SMART CCD'
_diffrn_measurement_method     'ω and φ scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     21083
_diffrn_reflns_av_R_equivalents     0.048
_diffrn_reflns_av_sigmaI/netI     0.050
_diffrn_reflns_theta_min     1.8
_diffrn_reflns_theta_max     26.5
_diffrn_reflns_theta_full     26.5
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -29
_diffrn_reflns_limit_l_max     28
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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 > 2sigma(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     5782
_reflns_number_gt     3835
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.095
_refine_ls_R_factor_gt     0.060
_refine_ls_wR_factor_gt     0.146
_refine_ls_wR_factor_ref     0.168
_refine_ls_goodness_of_fit_ref     1.03
_refine_ls_restrained_S_all     1.03
_refine_ls_number_reflns     5782
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0792P)²+1.2902P] 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     '<0.001'
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.83
_refine_diff_density_min     -0.30
_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     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SIR92 (Altomare et al.,  1994)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
                       'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material     'SHELXL97'
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
    S S1 0.21259(5) 0.51621(7) 0.59570(4) 0.0468(2) Uani d . 1 . .
    S S1A 0.48412(5) 0.25241(7) 0.65222(4) 0.0462(2) Uani d . 1 . .
    N N1 0.05247(17) 0.3503(2) 0.62329(11) 0.0471(6) Uani d . 1 . .
    H H1 0.0276 0.2671 0.6303 0.057 Uiso calc R 1 . .
    N N1A 0.48194(17) 0.5083(2) 0.60848(10) 0.0414(6) Uani d . 1 . .
    H H1A 0.4127 0.5017 0.6115 0.050 Uiso calc R 1 . .
    N N2 0.22072(17) 0.2525(2) 0.63017(11) 0.0423(6) Uani d . 1 . .
    H H2 0.2886 0.2582 0.6235 0.051 Uiso calc R 1 . .
    N N2A 0.64910(17) 0.4149(2) 0.62999(11) 0.0480(6) Uani d . 1 . .
    H H2A 0.6753 0.4957 0.6205 0.058 Uiso calc R 1 . .
    C C1 0.1589(2) 0.3653(3) 0.61774(12) 0.0388(6) Uani d . 1 . .
    C C2 -0.0217(2) 0.4655(3) 0.61817(13) 0.0405(7) Uani d . 1 . .
    C C3 -0.0426(2) 0.5411(3) 0.66658(13) 0.0449(7) Uani d . 1 . .
    C C4 -0.1156(2) 0.6516(3) 0.66026(15) 0.0533(8) Uani d . 1 . .
    H H4 -0.1315 0.7050 0.6923 0.064 Uiso calc R 1 . .
    C C5 -0.1648(2) 0.6843(3) 0.60836(16) 0.0566(9) Uani d . 1 . .
    H H5 -0.2135 0.7596 0.6052 0.068 Uiso calc R 1 . .
    C C6 -0.1433(2) 0.6074(4) 0.56081(16) 0.0571(9) Uani d . 1 . .
    H H6 -0.1768 0.6301 0.5252 0.069 Uiso calc R 1 . .
    C C7 -0.0719(2) 0.4964(3) 0.56622(13) 0.0496(7) Uani d . 1 . .
    H H7 -0.0577 0.4419 0.5343 0.059 Uiso calc R 1 . .
    C C8 0.0099(3) 0.5040(4) 0.72243(15) 0.0713(10) Uani d . 1 . .
    H H8A -0.0038 0.4061 0.7306 0.107 Uiso calc R 1 . .
    H H8B -0.0188 0.5624 0.7517 0.107 Uiso calc R 1 . .
    H H8C 0.0869 0.5193 0.7216 0.107 Uiso calc R 1 . .
    C C9 0.1835(2) 0.1231(3) 0.65374(13) 0.0406(7) Uani d . 1 . .
    C C10 0.1436(2) 0.0169(3) 0.61827(14) 0.0526(8) Uani d . 1 . .
    C C11 0.1133(3) -0.1082(3) 0.64431(18) 0.0624(10) Uani d . 1 . .
    H H11 0.0871 -0.1829 0.6214 0.075 Uiso calc R 1 . .
    C C12 0.1206(3) -0.1244(3) 0.70169(19) 0.0633(10) Uani d . 1 . .
    H H12 0.0982 -0.2088 0.7179 0.076 Uiso calc R 1 . .
    C C13 0.1602(3) -0.0190(4) 0.73586(17) 0.0669(10) Uani d . 1 . .
    H H13 0.1657 -0.0310 0.7755 0.080 Uiso calc R 1 . .
    C C14 0.1921(2) 0.1051(3) 0.71226(14) 0.0521(8) Uani d . 1 . .
    H H14 0.2199 0.1778 0.7358 0.063 Uiso calc R 1 . .
    C C15 0.1322(4) 0.0374(5) 0.55485(17) 0.0919(14) Uani d . 1 . .
    H H15A 0.0868 0.1182 0.5461 0.138 Uiso calc R 1 . .
    H H15B 0.0997 -0.0456 0.5372 0.138 Uiso calc R 1 . .
    H H15C 0.2027 0.0526 0.5404 0.138 Uiso calc R 1 . .
    C C1A 0.5417(2) 0.4002(3) 0.62866(12) 0.0381(6) Uani d . 1 . .
    C C2A 0.5197(2) 0.6334(3) 0.58252(12) 0.0381(6) Uani d . 1 . .
    C C3A 0.4924(2) 0.7635(3) 0.60450(13) 0.0446(7) Uani d . 1 . .
    C C4A 0.5293(3) 0.8814(3) 0.57692(16) 0.0572(9) Uani d . 1 . .
    H H4A 0.5135 0.9708 0.5911 0.069 Uiso calc R 1 . .
    C C5A 0.5880(3) 0.8715(3) 0.52955(17) 0.0611(9) Uani d . 1 . .
    H H5A 0.6118 0.9535 0.5120 0.073 Uiso calc R 1 . .
    C C6A 0.6121(2) 0.7436(3) 0.50779(14) 0.0515(8) Uani d . 1 . .
    H H6A 0.6511 0.7371 0.4749 0.062 Uiso calc R 1 . .
    C C7A 0.5786(2) 0.6239(3) 0.53434(13) 0.0436(7) Uani d . 1 . .
    H H7A 0.5957 0.5353 0.5198 0.052 Uiso calc R 1 . .
    C C8A 0.4253(3) 0.7755(3) 0.65496(15) 0.0618(9) Uani d . 1 . .
    H H8A1 0.4215 0.8731 0.6664 0.093 Uiso calc R 1 . .
    H H8A2 0.4577 0.7204 0.6861 0.093 Uiso calc R 1 . .
    H H8A3 0.3533 0.7409 0.6451 0.093 Uiso calc R 1 . .
    C C9A 0.7228(2) 0.3044(3) 0.64629(17) 0.0567(9) Uani d . 1 . .
    C C10A 0.7556(3) 0.2133(4) 0.6045(2) 0.0715(11) Uani d . 1 . .
    C C11A 0.8274(3) 0.1092(4) 0.6208(3) 0.1027(19) Uani d . 1 . .
    H H11A 0.8501 0.0459 0.5933 0.123 Uiso calc R 1 . .
    C C12A 0.8662(3) 0.0954(5) 0.6750(4) 0.114(2) Uani d . 1 . .
    H H12A 0.9154 0.0233 0.6847 0.137 Uiso calc R 1 . .
    C C13A 0.8340(3) 0.1876(5) 0.7175(3) 0.1037(18) Uani d . 1 . .
    H H13A 0.8611 0.1768 0.7553 0.124 Uiso calc R 1 . .
    C C14A 0.7603(3) 0.2971(4) 0.7027(2) 0.0811(13) Uani d . 1 . .
    H H14A 0.7381 0.3615 0.7299 0.097 Uiso calc R 1 . .
    C C15A 0.7149(4) 0.2298(5) 0.5462(3) 0.1119(18) Uani d . 1 . .
    H H15D 0.7339 0.3221 0.5327 0.168 Uiso calc R 1 . .
    H H15E 0.6372 0.2197 0.5440 0.168 Uiso calc R 1 . .
    H H15F 0.7464 0.1586 0.5229 0.168 Uiso calc R 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
    S1 C1 . 1.681(3) ?
    S1A C1A . 1.688(3) ?
    N1 C1 . 1.345(3) ?
    N1 C2 . 1.435(3) ?
    N1 H1 . 0.8700 ?
    N1A C1A . 1.341(3) ?
    N1A C2A . 1.431(3) ?
    N1A H1A . 0.8700 ?
    N2 C1 . 1.344(3) ?
    N2 C9 . 1.440(3) ?
    N2 H2 . 0.8700 ?
    N2A C1A . 1.342(3) ?
    N2A C9A . 1.434(4) ?
    N2A H2A . 0.8700 ?
    C2 C7 . 1.374(4) ?
    C2 C3 . 1.386(4) ?
    C3 C4 . 1.393(4) ?
    C3 C8 . 1.478(4) ?
    C4 C5 . 1.371(5) ?
    C4 H4 . 0.9400 ?
    C5 C6 . 1.378(5) ?
    C5 H5 . 0.9400 ?
    C6 C7 . 1.382(4) ?
    C6 H6 . 0.9400 ?
    C7 H7 . 0.9400 ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C8 H8C . 0.9700 ?
    C9 C10 . 1.385(4) ?
    C9 C14 . 1.388(4) ?
    C10 C11 . 1.403(4) ?
    C10 C15 . 1.506(5) ?
    C11 C12 . 1.359(5) ?
    C11 H11 . 0.9400 ?
    C12 C13 . 1.361(5) ?
    C12 H12 . 0.9400 ?
    C13 C14 . 1.375(4) ?
    C13 H13 . 0.9400 ?
    C14 H14 . 0.9400 ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C15 H15C . 0.9700 ?
    C2A C7A . 1.390(4) ?
    C2A C3A . 1.394(4) ?
    C3A C4A . 1.389(4) ?
    C3A C8A . 1.497(5) ?
    C4A C5A . 1.373(5) ?
    C4A H4A . 0.9400 ?
    C5A C6A . 1.362(5) ?
    C5A H5A . 0.9400 ?
    C6A C7A . 1.377(4) ?
    C6A H6A . 0.9400 ?
    C7A H7A . 0.9400 ?
    C8A H8A1 . 0.9700 ?
    C8A H8A2 . 0.9700 ?
    C8A H8A3 . 0.9700 ?
    C9A C14A . 1.386(5) ?
    C9A C10A . 1.391(5) ?
    C10A C11A . 1.374(6) ?
    C10A C15A . 1.445(7) ?
    C11A C12A . 1.347(8) ?
    C11A H11A . 0.9400 ?
    C12A C13A . 1.407(8) ?
    C12A H12A . 0.9400 ?
    C13A C14A . 1.418(6) ?
    C13A H13A . 0.9400 ?
    C14A H14A . 0.9400 ?
    C15A H15D . 0.9700 ?
    C15A H15E . 0.9700 ?
    C15A H15F . 0.9700 ?
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
    C1 N1 C2 . . 122.8(2) ?
    C1 N1 H1 . . 118.6 ?
    C2 N1 H1 . . 118.6 ?
    C1A N1A C2A . . 127.0(2) ?
    C1A N1A H1A . . 116.5 ?
    C2A N1A H1A . . 116.5 ?
    C1 N2 C9 . . 125.1(2) ?
    C1 N2 H2 . . 117.4 ?
    C9 N2 H2 . . 117.4 ?
    C1A N2A C9A . . 123.3(2) ?
    C1A N2A H2A . . 118.3 ?
    C9A N2A H2A . . 118.3 ?
    N2 C1 N1 . . 116.6(2) ?
    N2 C1 S1 . . 121.2(2) ?
    N1 C1 S1 . . 122.2(2) ?
    C7 C2 C3 . . 121.7(3) ?
    C7 C2 N1 . . 119.7(3) ?
    C3 C2 N1 . . 118.6(3) ?
    C2 C3 C4 . . 117.2(3) ?
    C2 C3 C8 . . 121.0(3) ?
    C4 C3 C8 . . 121.8(3) ?
    C5 C4 C3 . . 121.4(3) ?
    C5 C4 H4 . . 119.3 ?
    C3 C4 H4 . . 119.3 ?
    C4 C5 C6 . . 120.5(3) ?
    C4 C5 H5 . . 119.7 ?
    C6 C5 H5 . . 119.7 ?
    C5 C6 C7 . . 119.0(3) ?
    C5 C6 H6 . . 120.5 ?
    C7 C6 H6 . . 120.5 ?
    C2 C7 C6 . . 120.2(3) ?
    C2 C7 H7 . . 119.9 ?
    C6 C7 H7 . . 119.9 ?
    C3 C8 H8A . . 109.5 ?
    C3 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C3 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    C10 C9 C14 . . 120.9(3) ?
    C10 C9 N2 . . 120.3(3) ?
    C14 C9 N2 . . 118.8(2) ?
    C9 C10 C11 . . 116.9(3) ?
    C9 C10 C15 . . 121.0(3) ?
    C11 C10 C15 . . 122.1(3) ?
    C12 C11 C10 . . 121.9(3) ?
    C12 C11 H11 . . 119.1 ?
    C10 C11 H11 . . 119.1 ?
    C11 C12 C13 . . 120.4(3) ?
    C11 C12 H12 . . 119.8 ?
    C13 C12 H12 . . 119.8 ?
    C12 C13 C14 . . 119.9(3) ?
    C12 C13 H13 . . 120.1 ?
    C14 C13 H13 . . 120.1 ?
    C13 C14 C9 . . 120.1(3) ?
    C13 C14 H14 . . 120.0 ?
    C9 C14 H14 . . 120.0 ?
    C10 C15 H15A . . 109.5 ?
    C10 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C10 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    N1A C1A N2A . . 117.3(2) ?
    N1A C1A S1A . . 121.35(19) ?
    N2A C1A S1A . . 121.4(2) ?
    C7A C2A C3A . . 120.9(3) ?
    C7A C2A N1A . . 119.8(2) ?
    C3A C2A N1A . . 119.2(3) ?
    C4A C3A C2A . . 116.8(3) ?
    C4A C3A C8A . . 121.6(3) ?
    C2A C3A C8A . . 121.5(3) ?
    C5A C4A C3A . . 122.0(3) ?
    C5A C4A H4A . . 119.0 ?
    C3A C4A H4A . . 119.0 ?
    C6A C5A C4A . . 120.5(3) ?
    C6A C5A H5A . . 119.8 ?
    C4A C5A H5A . . 119.8 ?
    C5A C6A C7A . . 119.4(3) ?
    C5A C6A H6A . . 120.3 ?
    C7A C6A H6A . . 120.3 ?
    C6A C7A C2A . . 120.4(3) ?
    C6A C7A H7A . . 119.8 ?
    C2A C7A H7A . . 119.8 ?
    C3A C8A H8A1 . . 109.5 ?
    C3A C8A H8A2 . . 109.5 ?
    H8A1 C8A H8A2 . . 109.5 ?
    C3A C8A H8A3 . . 109.5 ?
    H8A1 C8A H8A3 . . 109.5 ?
    H8A2 C8A H8A3 . . 109.5 ?
    C14A C9A C10A . . 123.5(3) ?
    C14A C9A N2A . . 117.9(3) ?
    C10A C9A N2A . . 118.5(3) ?
    C11A C10A C9A . . 117.7(5) ?
    C11A C10A C15A . . 122.0(5) ?
    C9A C10A C15A . . 120.3(4) ?
    C12A C11A C10A . . 121.8(5) ?
    C12A C11A H11A . . 119.1 ?
    C10A C11A H11A . . 119.1 ?
    C11A C12A C13A . . 120.9(4) ?
    C11A C12A H12A . . 119.6 ?
    C13A C12A H12A . . 119.6 ?
    C12A C13A C14A . . 119.4(5) ?
    C12A C13A H13A . . 120.3 ?
    C14A C13A H13A . . 120.3 ?
    C9A C14A C13A . . 116.7(5) ?
    C9A C14A H14A . . 121.7 ?
    C13A C14A H14A . . 121.7 ?
    C10A C15A H15D . . 109.5 ?
    C10A C15A H15E . . 109.5 ?
    H15D C15A H15E . . 109.5 ?
    C10A C15A H15F . . 109.5 ?
    H15D C15A H15F . . 109.5 ?
    H15E C15A H15F . . 109.5 ?
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
    _geom_hbond_publ_flag
    N1A H1a S1 1_555 0.87 2.50 3.347(2) 165 y
    N2 H2 S1A 1_555 0.87 2.49 3.287(2) 153 y
    N2A H2A Cg(C2-C7) 1_655 0.87 2.99 3.588(2) 128 y
    C12A H12A Cg(C9-C14) 1_655 0.94 2.97 3.672(4) 133 y
