##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'WinGX routine CIF_UPDATE'
_audit_conform_dict_name     cif_core.dic
_audit_conform_dict_version     2.3
_journal_date_recd_electronic     2007-12-19
_journal_date_accepted     2007-12-29
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      2
_journal_page_first     o513
_journal_page_last     o513
_journal_paper_category     QO
_journal_coeditor_code     XU2395
_publ_contact_author_name     'Hiram Pérez'
_publ_contact_author_address
;
Departamento de Química Inorgânica
Facultad de Química
Universidad de la Habana
Habana 10400
Cuba
;
_publ_contact_author_email     'hperez@fq.uh.cu'
_publ_contact_author_fax     '53(7)8780684'
_publ_contact_author_phone     '53(7)8780684'
_publ_section_title
;
1-Furoyl-3-methyl-3-phenylthiourea
;
loop_
    _publ_author_name
    _publ_author_address
    'Pérez, Hiram'
;
Departamento de Química Inorgánica
Facultad de Química
Universidad de la Habana,
Habana 10400,
Cuba
;
    'Mascarenhas, Yvonne'
;
Instituto de Física de São Carlos
Universidade de São Paulo,
São Carlos, Brazil
;
    'Estévez-Hernández, Osvaldo'
;
Instituto de Ciencia y Tecnología de Materiales
Universidad de la Habana
Habana 10400, Cuba
;
    'Santos Jr, Sauli'
;
Laboratório de Física
Universidade Federal do Tocantins
CEP 77020-120, Palmas, Tocantins, Brazil
;
    'Duque, Julio'
;
Instituto de Ciencia y Tecnología de Materiales
Universidad de la Habana
Habana 10400, Cuba
;
data_I
_audit_creation_method     'WinGX routine CIF_UPDATE'
_chemical_name_systematic
;
1-Furoyl-3-methyl-3-phenylthiourea
;
_chemical_formula_moiety     'C13 H12 N2 O2 S'
_chemical_formula_sum     'C13 H12 N2 O2 S'
_chemical_formula_iupac     'C13 H12 N2 O2 S'
_chemical_formula_weight     260.31
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
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     10.2420(10)
_cell_length_b     13.5250(10)
_cell_length_c     18.432(2)
_cell_angle_alpha     90
_cell_angle_beta     96.115(4)
_cell_angle_gamma     90
_cell_volume     2538.7(4)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     17369
_cell_measurement_theta_min     2.91
_cell_measurement_theta_max     26.022
_cell_measurement_temperature     150(2)
_exptl_crystal_description     Prism
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.12
_exptl_crystal_size_mid     0.08
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.362
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1088
_exptl_absorpt_coefficient_mu     0.25
_exptl_absorpt_correction_type     none
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Nonius KappaCCD'
_diffrn_measurement_device     '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method     CCD
_diffrn_reflns_number     23939
_diffrn_reflns_av_R_equivalents     0.0928
_diffrn_reflns_theta_min     3.2
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     21
_reflns_number_total     4440
_reflns_number_gt     2828
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_gt     0.046
_refine_ls_wR_factor_ref     0.1166
_refine_ls_goodness_of_fit_ref     1.006
_refine_ls_restrained_S_all     1.006
_refine_ls_number_reflns     4440
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0586P)²+0.0231P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     0.004
_refine_diff_density_max     0.257
_refine_diff_density_min     -0.387
_refine_ls_extinction_method     none
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    O O 0.0106 0.006 '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     'Collect (Nonius, 2000)'
_computing_cell_refinement     'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction
                            'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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 0.2294(3) 0.8708(2) 0.23749(18) 0.0532(8) Uani d . 1 . .
    H H1A 0.2926 0.8939 0.2049 0.08 Uiso calc R 1 . .
    H H1B 0.2749 0.8593 0.2863 0.08 Uiso calc R 1 . .
    H H1C 0.1611 0.921 0.2403 0.08 Uiso calc R 1 . .
    C C14 0.2728(3) 0.3832(2) 0.26750(17) 0.0560(9) Uani d . 1 . .
    H H14A 0.3457 0.4205 0.2506 0.084 Uiso calc R 1 . .
    H H14B 0.2145 0.4285 0.2903 0.084 Uiso calc R 1 . .
    H H14C 0.2234 0.3502 0.2259 0.084 Uiso calc R 1 . .
    C C2 0.1449(2) 0.76315(19) 0.13688(16) 0.0351(7) Uani d . 1 . .
    C C15 0.3838(2) 0.22823(19) 0.29748(14) 0.0339(6) Uani d . 1 . .
    C C3 0.1874(2) 0.58628(18) 0.12911(14) 0.0302(6) Uani d . 1 . .
    C C16 0.3287(2) 0.10391(18) 0.38668(14) 0.0309(6) Uani d . 1 . .
    C C4 0.1288(2) 0.49232(18) 0.10477(14) 0.0298(6) Uani d . 1 . .
    C C17 0.3758(2) 0.00693(18) 0.41385(14) 0.0302(6) Uani d . 1 . .
    C C5 0.0051(2) 0.4590(2) 0.09248(17) 0.0452(8) Uani d . 1 . .
    H H5 -0.0726 0.4963 0.0957 0.054 Uiso calc R 1 . .
    C C18 0.4789(2) -0.04906(19) 0.40147(15) 0.0355(7) Uani d . 1 . .
    H H18 0.547 -0.0316 0.3727 0.043 Uiso calc R 1 . .
    C C6 0.0122(3) 0.3574(2) 0.07366(17) 0.0450(8) Uani d . 1 . .
    H H6 -0.0592 0.3132 0.0626 0.054 Uiso calc R 1 . .
    C C19 0.4675(2) -0.13922(19) 0.43928(16) 0.0386(7) Uani d . 1 . .
    H H19 0.5266 -0.1935 0.4413 0.046 Uiso calc R 1 . .
    C C7 0.1390(3) 0.3370(2) 0.07479(15) 0.0398(7) Uani d . 1 . .
    H H7 0.173 0.274 0.0637 0.048 Uiso calc R 1 . .
    C C20 0.3574(3) -0.13276(19) 0.47157(16) 0.0396(7) Uani d . 1 . .
    H H20 0.3249 -0.1833 0.5006 0.047 Uiso calc R 1 . .
    C C8 0.1275(2) 0.70935(19) 0.26202(15) 0.0341(6) Uani d . 1 . .
    C C21 0.3303(2) 0.33719(18) 0.39653(15) 0.0341(6) Uani d . 1 . .
    C C9 0.2181(2) 0.6730(2) 0.31625(16) 0.0389(7) Uani d . 1 . .
    H H9 0.3079 0.6915 0.3179 0.047 Uiso calc R 1 . .
    C C22 0.4509(3) 0.34928(19) 0.43744(17) 0.0437(7) Uani d . 1 . .
    H H22 0.5303 0.3339 0.4175 0.052 Uiso calc R 1 . .
    C C10 0.1775(3) 0.6096(2) 0.36825(16) 0.0463(8) Uani d . 1 . .
    H H10 0.2396 0.5842 0.4056 0.056 Uiso calc R 1 . .
    C C23 0.4529(4) 0.3848(2) 0.5091(2) 0.0604(10) Uani d . 1 . .
    H H23 0.5343 0.393 0.5384 0.072 Uiso calc R 1 . .
    C C11 0.0467(3) 0.5832(2) 0.36605(17) 0.0445(7) Uani d . 1 . .
    H H11 0.0191 0.5394 0.4017 0.053 Uiso calc R 1 . .
    C C24 0.3370(4) 0.4078(2) 0.53737(19) 0.0632(10) Uani d . 1 . .
    H H24 0.3388 0.4324 0.5857 0.076 Uiso calc R 1 . .
    C C12 -0.0436(3) 0.6203(2) 0.31213(18) 0.0451(8) Uani d . 1 . .
    H H12 -0.1333 0.6017 0.3106 0.054 Uiso calc R 1 . .
    C C25 0.2198(4) 0.3950(2) 0.4957(2) 0.0555(9) Uani d . 1 . .
    H H25 0.1403 0.4111 0.5152 0.067 Uiso calc R 1 . .
    C C13 -0.0042(2) 0.6846(2) 0.26012(16) 0.0415(7) Uani d . 1 . .
    H H13 -0.0666 0.7113 0.2236 0.05 Uiso calc R 1 . .
    C C26 0.2157(3) 0.3593(2) 0.42587(17) 0.0428(7) Uani d . 1 . .
    H H26 0.1335 0.3498 0.3977 0.051 Uiso calc R 1 . .
    O O1 0.29958(15) 0.59531(12) 0.15853(10) 0.0392(5) Uani d . 1 . .
    O O3 0.21895(15) 0.13554(12) 0.39322(10) 0.0390(5) Uani d . 1 . .
    O O2 0.21429(15) 0.41764(12) 0.09384(10) 0.0385(5) Uani d . 1 . .
    O O4 0.29752(15) -0.04324(13) 0.45720(10) 0.0399(5) Uani d . 1 . .
    N N1 0.16896(19) 0.77824(15) 0.20905(13) 0.0362(5) Uani d . 1 . .
    N N3 0.32476(19) 0.30851(16) 0.32120(12) 0.0370(6) Uani d . 1 . .
    N N2 0.10521(19) 0.66592(15) 0.11680(12) 0.0352(6) Uani d . 1 . .
    H H2 0.0251 0.6562 0.0957 0.042 Uiso calc R 1 . .
    N N4 0.41900(18) 0.15394(15) 0.35015(12) 0.0324(5) Uani d . 1 . .
    H H4 0.5026 0.139 0.36 0.039 Uiso calc R 1 . .
    S S1 0.16001(7) 0.84691(5) 0.07255(4) 0.0453(2) Uani d . 1 . .
    S S2 0.41662(7) 0.21011(6) 0.21239(4) 0.0489(2) Uani d . 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
    C1 N1 . 1.468(3) ?
    C1 H1A . 0.98 ?
    C1 H1B . 0.98 ?
    C1 H1C . 0.98 ?
    C14 N3 . 1.473(3) ?
    C14 H14A . 0.98 ?
    C14 H14B . 0.98 ?
    C14 H14C . 0.98 ?
    C2 N1 . 1.342(3) y
    C2 N2 . 1.414(3) y
    C2 S1 . 1.659(3) y
    C15 N3 . 1.339(3) y
    C15 N4 . 1.417(3) y
    C15 S2 . 1.657(3) y
    C3 O1 . 1.223(3) y
    C3 N2 . 1.371(3) y
    C3 C4 . 1.456(3) ?
    C16 O3 . 1.221(3) y
    C16 N4 . 1.378(3) y
    C16 C17 . 1.467(3) ?
    C4 C5 . 1.341(3) ?
    C4 O2 . 1.366(3) ?
    C17 C18 . 1.338(3) ?
    C17 O4 . 1.371(3) ?
    C5 C6 . 1.421(4) ?
    C5 H5 . 0.95 ?
    C18 C19 . 1.416(4) ?
    C18 H18 . 0.95 ?
    C6 C7 . 1.326(3) ?
    C6 H6 . 0.95 ?
    C19 C20 . 1.333(4) ?
    C19 H19 . 0.95 ?
    C7 O2 . 1.360(3) ?
    C7 H7 . 0.95 ?
    C20 O4 . 1.370(3) ?
    C20 H20 . 0.95 ?
    C8 C9 . 1.380(4) ?
    C8 C13 . 1.386(3) ?
    C8 N1 . 1.446(3) ?
    C21 C26 . 1.376(4) ?
    C21 C22 . 1.387(4) ?
    C21 N3 . 1.437(3) ?
    C9 C10 . 1.383(4) ?
    C9 H9 . 0.95 ?
    C22 C23 . 1.404(5) ?
    C22 H22 . 0.95 ?
    C10 C11 . 1.383(4) ?
    C10 H10 . 0.95 ?
    C23 C24 . 1.381(5) ?
    C23 H23 . 0.95 ?
    C11 C12 . 1.378(4) ?
    C11 H11 . 0.95 ?
    C24 C25 . 1.365(5) ?
    C24 H24 . 0.95 ?
    C12 C13 . 1.386(4) ?
    C12 H12 . 0.95 ?
    C25 C26 . 1.371(4) ?
    C25 H25 . 0.95 ?
    C13 H13 . 0.95 ?
    C26 H26 . 0.95 ?
    N2 H2 . 0.88 ?
    N4 H4 . 0.88 ?
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
    N1 C1 H1A . . 109.5 ?
    N1 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    N1 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    N3 C14 H14A . . 109.5 ?
    N3 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    N3 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    N1 C2 N2 . . 114.7(2) ?
    N1 C2 S1 . . 125.7(2) ?
    N2 C2 S1 . . 119.6(2) ?
    N3 C15 N4 . . 116.2(2) ?
    N3 C15 S2 . . 125.0(2) ?
    N4 C15 S2 . . 118.77(19) ?
    O1 C3 N2 . . 121.7(2) ?
    O1 C3 C4 . . 124.1(2) ?
    N2 C3 C4 . . 114.2(2) ?
    O3 C16 N4 . . 123.3(2) ?
    O3 C16 C17 . . 123.5(2) ?
    N4 C16 C17 . . 113.1(2) ?
    C5 C4 O2 . . 109.6(2) ?
    C5 C4 C3 . . 134.1(2) ?
    O2 C4 C3 . . 116.2(2) ?
    C18 C17 O4 . . 109.9(2) ?
    C18 C17 C16 . . 133.2(2) ?
    O4 C17 C16 . . 116.7(2) ?
    C4 C5 C6 . . 107.1(2) ?
    C4 C5 H5 . . 126.4 ?
    C6 C5 H5 . . 126.4 ?
    C17 C18 C19 . . 107.2(2) ?
    C17 C18 H18 . . 126.4 ?
    C19 C18 H18 . . 126.4 ?
    C7 C6 C5 . . 105.8(2) ?
    C7 C6 H6 . . 127.1 ?
    C5 C6 H6 . . 127.1 ?
    C20 C19 C18 . . 106.3(2) ?
    C20 C19 H19 . . 126.8 ?
    C18 C19 H19 . . 126.8 ?
    C6 C7 O2 . . 111.4(2) ?
    C6 C7 H7 . . 124.3 ?
    O2 C7 H7 . . 124.3 ?
    C19 C20 O4 . . 110.8(2) ?
    C19 C20 H20 . . 124.6 ?
    O4 C20 H20 . . 124.6 ?
    C9 C8 C13 . . 120.6(3) ?
    C9 C8 N1 . . 119.7(2) ?
    C13 C8 N1 . . 119.6(2) ?
    C26 C21 C22 . . 120.5(3) ?
    C26 C21 N3 . . 119.4(2) ?
    C22 C21 N3 . . 119.9(2) ?
    C8 C9 C10 . . 119.6(2) ?
    C8 C9 H9 . . 120.2 ?
    C10 C9 H9 . . 120.2 ?
    C21 C22 C23 . . 118.3(3) ?
    C21 C22 H22 . . 120.8 ?
    C23 C22 H22 . . 120.8 ?
    C9 C10 C11 . . 120.1(3) ?
    C9 C10 H10 . . 119.9 ?
    C11 C10 H10 . . 119.9 ?
    C24 C23 C22 . . 120.3(3) ?
    C24 C23 H23 . . 119.8 ?
    C22 C23 H23 . . 119.8 ?
    C12 C11 C10 . . 120.0(3) ?
    C12 C11 H11 . . 120 ?
    C10 C11 H11 . . 120 ?
    C25 C24 C23 . . 119.9(3) ?
    C25 C24 H24 . . 120 ?
    C23 C24 H24 . . 120 ?
    C11 C12 C13 . . 120.3(3) ?
    C11 C12 H12 . . 119.9 ?
    C13 C12 H12 . . 119.9 ?
    C24 C25 C26 . . 120.7(3) ?
    C24 C25 H25 . . 119.7 ?
    C26 C25 H25 . . 119.7 ?
    C12 C13 C8 . . 119.3(3) ?
    C12 C13 H13 . . 120.4 ?
    C8 C13 H13 . . 120.4 ?
    C25 C26 C21 . . 120.2(3) ?
    C25 C26 H26 . . 119.9 ?
    C21 C26 H26 . . 119.9 ?
    C7 O2 C4 . . 106.06(19) ?
    C20 O4 C17 . . 105.79(19) ?
    C2 N1 C8 . . 122.3(2) ?
    C2 N1 C1 . . 120.6(2) ?
    C8 N1 C1 . . 116.8(2) ?
    C15 N3 C21 . . 124.2(2) ?
    C15 N3 C14 . . 118.7(2) ?
    C21 N3 C14 . . 116.0(2) ?
    C3 N2 C2 . . 122.2(2) ?
    C3 N2 H2 . . 118.9 ?
    C2 N2 H2 . . 118.9 ?
    C16 N4 C15 . . 123.24(19) ?
    C16 N4 H4 . . 118.4 ?
    C15 N4 H4 . . 118.4 ?
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
    O1 C3 C4 C5 . . . . 156.2(3) ?
    N2 C3 C4 C5 . . . . -23.3(4) ?
    O1 C3 C4 O2 . . . . -20.7(4) ?
    N2 C3 C4 O2 . . . . 159.7(2) ?
    O3 C16 C17 C18 . . . . 165.5(3) ?
    N4 C16 C17 C18 . . . . -11.8(4) ?
    O3 C16 C17 O4 . . . . -9.2(4) ?
    N4 C16 C17 O4 . . . . 173.5(2) ?
    O2 C4 C5 C6 . . . . 0.8(3) ?
    C3 C4 C5 C6 . . . . -176.3(3) ?
    O4 C17 C18 C19 . . . . -0.7(3) ?
    C16 C17 C18 C19 . . . . -175.7(3) ?
    C4 C5 C6 C7 . . . . -0.9(3) ?
    C17 C18 C19 C20 . . . . 0.7(3) ?
    C5 C6 C7 O2 . . . . 0.8(3) ?
    C18 C19 C20 O4 . . . . -0.4(3) ?
    C13 C8 C9 C10 . . . . 1.4(4) ?
    N1 C8 C9 C10 . . . . 177.9(2) ?
    C26 C21 C22 C23 . . . . -0.2(4) ?
    N3 C21 C22 C23 . . . . 175.1(2) ?
    C8 C9 C10 C11 . . . . -0.3(4) ?
    C21 C22 C23 C24 . . . . -0.7(4) ?
    C9 C10 C11 C12 . . . . -0.2(4) ?
    C22 C23 C24 C25 . . . . 0.7(5) ?
    C10 C11 C12 C13 . . . . -0.4(4) ?
    C23 C24 C25 C26 . . . . 0.1(5) ?
    C11 C12 C13 C8 . . . . 1.4(4) ?
    C9 C8 C13 C12 . . . . -2.0(4) ?
    N1 C8 C13 C12 . . . . -178.5(2) ?
    C24 C25 C26 C21 . . . . -1.0(4) ?
    C22 C21 C26 C25 . . . . 1.0(4) ?
    N3 C21 C26 C25 . . . . -174.3(2) ?
    C6 C7 O2 C4 . . . . -0.3(3) ?
    C5 C4 O2 C7 . . . . -0.3(3) ?
    C3 C4 O2 C7 . . . . 177.3(2) ?
    C19 C20 O4 C17 . . . . 0.0(3) ?
    C18 C17 O4 C20 . . . . 0.4(3) ?
    C16 C17 O4 C20 . . . . 176.3(2) ?
    N2 C2 N1 C8 . . . . -14.4(3) ?
    S1 C2 N1 C8 . . . . 166.46(18) ?
    N2 C2 N1 C1 . . . . 170.9(2) ?
    S1 C2 N1 C1 . . . . -8.2(3) ?
    C9 C8 N1 C2 . . . . 126.6(3) ?
    C13 C8 N1 C2 . . . . -56.9(3) ?
    C9 C8 N1 C1 . . . . -58.6(3) ?
    C13 C8 N1 C1 . . . . 118.0(3) ?
    N4 C15 N3 C21 . . . . 19.3(3) ?
    S2 C15 N3 C21 . . . . -161.15(19) ?
    N4 C15 N3 C14 . . . . -173.3(2) ?
    S2 C15 N3 C14 . . . . 6.2(3) ?
    C26 C21 N3 C15 . . . . -129.9(3) ?
    C22 C21 N3 C15 . . . . 54.7(3) ?
    C26 C21 N3 C14 . . . . 62.4(3) ?
    C22 C21 N3 C14 . . . . -112.9(3) ?
    O1 C3 N2 C2 . . . . 0.3(4) ?
    C4 C3 N2 C2 . . . . 179.9(2) ?
    N1 C2 N2 C3 . . . . -66.0(3) ?
    S1 C2 N2 C3 . . . . 113.1(2) ?
    O3 C16 N4 C15 . . . . -21.2(4) ?
    C17 C16 N4 C15 . . . . 156.1(2) ?
    N3 C15 N4 C16 . . . . 61.9(3) ?
    S2 C15 N4 C16 . . . . -117.7(2) ?
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
    N2 H2 O3 2_555 0.88 2.54 3.331(3) 149.00 y
    N4 H4 O1 2_645 0.88 2.17 3.010(2) 159.00 y
    C5 H5 O3 2_555 0.95 2.43 3.341(3) 161.00 n
    C5 H5 O4 2_555 0.95 2.46 3.137(3) 128.00 n
    C14 H14C O2 . 0.98 2.59 3.227(4) 123.00 n
    C18 H18 O1 2_645 0.95 2.44 3.274(3) 147.00 n
    C18 H18 O2 2_645 0.95 2.55 3.167(3) 123.00 n
