##############################################################################
###                                                                        ###
###        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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2007-03-04
_journal_date_accepted     2007-03-04
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      4
_journal_page_first     o1683
_journal_page_last     o1684
_journal_paper_category     EO
_journal_coeditor_code     HB2313
_publ_contact_author_name     ' Wang, Hai-bo'
_publ_contact_author_address
;
College of Science
Nanjing University of Technolgy
Xinmofan Road No.5 Nanjing
Nanjing 210009
People's Republic of China
;
_publ_contact_author_email     wanghaibo@njut.edu.cn
_publ_contact_author_fax     '86 25  83369345'
_publ_contact_author_phone     '86 25 83587440'
_publ_section_title
;\
N-(2,6-Dimethylphenyl)-2-(2-{3-[4-(methylsulfanyl)phenyl]-1,2,4-\
oxadiazol-5-yl}phenoxy)acetamide
;
loop_
    _publ_author_name
    _publ_author_address
    'Yin, Jun'
;
College of Science
Nanjing University of Technolgy
Xinmofan Road No. 5 Nanjing
Nanjing 210009
People's Republic of China
;
    'Xing, Zhi-Tao'
;
College of Science
Nanjing University of Technolgy
Xinmofan Road No. 5 Nanjing
Nanjing 210009
People's Republic of China
;
    'Wang, Hai-Bo'
;
College of Science
Nanjing University of Technolgy
Xinmofan Road No. 5 Nanjing
Nanjing 210009
People's Republic of China
;
    'Ding, Wei-Lin'
;
College of Science
Nanjing University of Technolgy
Xinmofan Road No. 5 Nanjing
Nanjing 210009
People's Republic of China
;
    'Wang, Pin-Liang'
;
College of Science
Nanjing University of Technolgy
Xinmofan Road No. 5 Nanjing
Nanjing 210009
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
N-(2,6-Dimethylphenyl)-2-(2-{3-[4-(methylsulfanyl)phenyl]-1,2,4-oxadiazol-
5-yl}phenoxy)acetamide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C25 H23 N3 O3 S'
_chemical_formula_sum     'C25 H23 N3 O3 S'
_chemical_formula_iupac     'C25 H23 N3 O3 S'
_chemical_formula_weight     445.52
_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     8.6160(17)
_cell_length_b     9.2900(19)
_cell_length_c     15.225(3)
_cell_angle_alpha     84.34(3)
_cell_angle_beta     81.45(3)
_cell_angle_gamma     66.66(3)
_cell_volume     1105.4(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     9
_cell_measurement_theta_max     13
_cell_measurement_temperature     293(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.338
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     468
_exptl_absorpt_coefficient_mu     0.179
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al.,  1968)'
_exptl_absorpt_correction_T_min     0.948
_exptl_absorpt_correction_T_max     0.982
_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     4644
_diffrn_reflns_av_R_equivalents     0.0236
_diffrn_reflns_av_sigmaI/netI     0.0593
_diffrn_reflns_theta_min     1.35
_diffrn_reflns_theta_max     25.98
_diffrn_reflns_theta_full     25.98
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     3
_diffrn_standards_interval_count     200
_diffrn_standards_interval_time     2h
_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     4339
_reflns_number_gt     2514
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1051
_refine_ls_R_factor_gt     0.0535
_refine_ls_wR_factor_gt     0.1153
_refine_ls_wR_factor_ref     0.1329
_refine_ls_goodness_of_fit_ref     1.012
_refine_ls_restrained_S_all     1.012
_refine_ls_number_reflns     4339
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                  'calc w=1/[σ²(Fo²)+(0.056P)²] 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     0.220
_refine_diff_density_min     -0.263
_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     'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_cell_refinement     'CAD-4 Software'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1996)'
_computing_publication_material     'PLATON (Spek, 2003)'
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 S 0.24585(11) 0.92146(11) 0.30585(6) 0.0830(3) Uani d . 1 . .
    O O1 1.1238(2) 0.2789(2) 0.45919(11) 0.0517(5) Uani d . 1 . .
    O O2 1.3611(2) 0.4011(2) 0.22920(12) 0.0623(6) Uani d . 1 . .
    O O3 1.2994(2) 0.6580(2) 0.04068(11) 0.0538(5) Uani d . 1 . .
    N N1 0.9451(3) 0.3610(3) 0.46337(14) 0.0520(6) Uani d . 1 . .
    N N2 1.0789(3) 0.4488(2) 0.34505(13) 0.0419(5) Uani d . 1 . .
    N N3 1.1196(3) 0.6052(2) 0.15283(13) 0.0443(5) Uani d . 1 . .
    H H3A 1.1146 0.5665 0.2064 0.053 Uiso calc R 1 . .
    C C1 0.2854(5) 1.0373(4) 0.2128(3) 0.0893(12) Uani d . 1 . .
    H H1B 0.1792 1.1135 0.1963 0.134 Uiso calc R 1 . .
    H H1C 0.3453 0.9712 0.1639 0.134 Uiso calc R 1 . .
    H H1D 0.3532 1.0901 0.2276 0.134 Uiso calc R 1 . .
    C C2 0.4489(3) 0.7899(3) 0.32825(17) 0.0481(7) Uani d . 1 . .
    C C3 0.5968(3) 0.8158(3) 0.30147(17) 0.0506(7) Uani d . 1 . .
    H H3B 0.5918 0.9070 0.2685 0.061 Uiso calc R 1 . .
    C C4 0.7507(3) 0.7081(3) 0.32309(17) 0.0483(7) Uani d . 1 . .
    H H4A 0.8488 0.7272 0.3042 0.058 Uiso calc R 1 . .
    C C5 0.7626(3) 0.5717(3) 0.37242(15) 0.0405(6) Uani d . 1 . .
    C C6 0.6135(3) 0.5455(3) 0.39978(17) 0.0475(7) Uani d . 1 . .
    H H6A 0.6186 0.4543 0.4328 0.057 Uiso calc R 1 . .
    C C7 0.4596(3) 0.6537(3) 0.37825(18) 0.0531(7) Uani d . 1 . .
    H H7A 0.3611 0.6354 0.3974 0.064 Uiso calc R 1 . .
    C C8 0.9273(3) 0.4585(3) 0.39470(16) 0.0399(6) Uani d . 1 . .
    C C9 1.1925(3) 0.3396(3) 0.38732(16) 0.0402(6) Uani d . 1 . .
    C C10 1.3789(3) 0.2758(3) 0.37010(16) 0.0402(6) Uani d . 1 . .
    C C11 1.4623(3) 0.3094(3) 0.28968(17) 0.0451(6) Uani d . 1 . .
    C C12 1.6372(3) 0.2481(3) 0.27461(19) 0.0546(8) Uani d . 1 . .
    H H12A 1.6920 0.2706 0.2209 0.066 Uiso calc R 1 . .
    C C13 1.7317(4) 0.1531(3) 0.3394(2) 0.0599(8) Uani d . 1 . .
    H H13A 1.8499 0.1113 0.3288 0.072 Uiso calc R 1 . .
    C C14 1.6526(4) 0.1198(3) 0.4190(2) 0.0571(8) Uani d . 1 . .
    H H14A 1.7169 0.0568 0.4625 0.069 Uiso calc R 1 . .
    C C15 1.4769(3) 0.1804(3) 0.43425(18) 0.0489(7) Uani d . 1 . .
    H H15A 1.4234 0.1570 0.4882 0.059 Uiso calc R 1 . .
    C C16 1.4225(3) 0.4819(3) 0.15757(17) 0.0501(7) Uani d . 1 . .
    H H16A 1.5047 0.4074 0.1163 0.060 Uiso calc R 1 . .
    H H16B 1.4784 0.5409 0.1798 0.060 Uiso calc R 1 . .
    C C17 1.2740(3) 0.5916(3) 0.11114(17) 0.0424(6) Uani d . 1 . .
    C C18 0.9835(4) 0.9425(3) 0.1178(2) 0.0618(8) Uani d . 1 . .
    H H18A 0.9946 0.9302 0.1802 0.093 Uiso calc R 1 . .
    H H18B 0.9158 1.0501 0.1032 0.093 Uiso calc R 1 . .
    H H18C 1.0943 0.9130 0.0844 0.093 Uiso calc R 1 . .
    C C19 0.9457(4) 0.4131(3) 0.12456(18) 0.0555(8) Uani d . 1 . .
    H H19A 0.8875 0.3638 0.0968 0.083 Uiso calc R 1 . .
    H H19B 0.9273 0.3980 0.1879 0.083 Uiso calc R 1 . .
    H H19C 1.0654 0.3672 0.1047 0.083 Uiso calc R 1 . .
    C C20 0.9638(3) 0.6794(3) 0.11427(15) 0.0391(6) Uani d . 1 . .
    C C21 0.8782(3) 0.5854(3) 0.09985(16) 0.0431(6) Uani d . 1 . .
    C C22 0.7278(4) 0.6563(4) 0.06171(17) 0.0544(7) Uani d . 1 . .
    H H22A 0.6693 0.5960 0.0506 0.065 Uiso calc R 1 . .
    C C23 0.6643(4) 0.8136(4) 0.04015(19) 0.0614(8) Uani d . 1 . .
    H H23A 0.5642 0.8590 0.0138 0.074 Uiso calc R 1 . .
    C C24 0.7477(4) 0.9050(3) 0.05720(19) 0.0589(8) Uani d . 1 . .
    H H24A 0.7023 1.0121 0.0429 0.071 Uiso calc R 1 . .
    C C25 0.8988(3) 0.8399(3) 0.09549(17) 0.0460(7) 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
    S C2 . 1.752(3) ?
    S C1 . 1.769(4) ?
    O1 C9 . 1.347(3) ?
    O1 N1 . 1.416(3) ?
    O2 C11 . 1.353(3) ?
    O2 C16 . 1.419(3) ?
    O3 C17 . 1.219(3) ?
    N1 C8 . 1.300(3) ?
    N2 C9 . 1.294(3) ?
    N2 C8 . 1.383(3) ?
    N3 C17 . 1.349(3) ?
    N3 C20 . 1.429(3) ?
    N3 H3A . 0.8600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C1 H1D . 0.9600 ?
    C2 C3 . 1.385(4) ?
    C2 C7 . 1.389(4) ?
    C3 C4 . 1.371(4) ?
    C3 H3B . 0.9300 ?
    C4 C5 . 1.383(3) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.397(3) ?
    C5 C8 . 1.457(3) ?
    C6 C7 . 1.373(4) ?
    C6 H6A . 0.9300 ?
    C7 H7A . 0.9300 ?
    C9 C10 . 1.466(3) ?
    C10 C15 . 1.391(3) ?
    C10 C11 . 1.398(3) ?
    C11 C12 . 1.375(4) ?
    C12 C13 . 1.383(4) ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.369(4) ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.382(4) ?
    C14 H14A . 0.9300 ?
    C15 H15A . 0.9300 ?
    C16 C17 . 1.506(3) ?
    C16 H16A . 0.9700 ?
    C16 H16B . 0.9700 ?
    C18 C25 . 1.499(4) ?
    C18 H18A . 0.9600 ?
    C18 H18B . 0.9600 ?
    C18 H18C . 0.9600 ?
    C19 C21 . 1.500(3) ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9600 ?
    C19 H19C . 0.9600 ?
    C20 C25 . 1.386(3) ?
    C20 C21 . 1.397(3) ?
    C21 C22 . 1.386(4) ?
    C22 C23 . 1.367(4) ?
    C22 H22A . 0.9300 ?
    C23 C24 . 1.373(4) ?
    C23 H23A . 0.9300 ?
    C24 C25 . 1.390(4) ?
    C24 H24A . 0.9300 ?
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 S C1 . . 104.30(16) ?
    C9 O1 N1 . . 106.41(18) ?
    C11 O2 C16 . . 121.8(2) ?
    C8 N1 O1 . . 103.41(19) ?
    C9 N2 C8 . . 103.2(2) ?
    C17 N3 C20 . . 124.6(2) ?
    C17 N3 H3A . . 117.7 ?
    C20 N3 H3A . . 117.7 ?
    S C1 H1B . . 109.5 ?
    S C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    S C1 H1D . . 109.5 ?
    H1B C1 H1D . . 109.5 ?
    H1C C1 H1D . . 109.5 ?
    C3 C2 C7 . . 118.6(2) ?
    C3 C2 S . . 124.2(2) ?
    C7 C2 S . . 117.3(2) ?
    C4 C3 C2 . . 120.6(3) ?
    C4 C3 H3B . . 119.7 ?
    C2 C3 H3B . . 119.7 ?
    C3 C4 C5 . . 121.2(3) ?
    C3 C4 H4A . . 119.4 ?
    C5 C4 H4A . . 119.4 ?
    C4 C5 C6 . . 118.3(2) ?
    C4 C5 C8 . . 120.5(2) ?
    C6 C5 C8 . . 121.2(2) ?
    C7 C6 C5 . . 120.3(2) ?
    C7 C6 H6A . . 119.8 ?
    C5 C6 H6A . . 119.8 ?
    C6 C7 C2 . . 120.9(3) ?
    C6 C7 H7A . . 119.5 ?
    C2 C7 H7A . . 119.5 ?
    N1 C8 N2 . . 114.2(2) ?
    N1 C8 C5 . . 123.4(2) ?
    N2 C8 C5 . . 122.4(2) ?
    N2 C9 O1 . . 112.7(2) ?
    N2 C9 C10 . . 130.5(2) ?
    O1 C9 C10 . . 116.7(2) ?
    C15 C10 C11 . . 118.5(2) ?
    C15 C10 C9 . . 120.3(2) ?
    C11 C10 C9 . . 121.3(2) ?
    O2 C11 C12 . . 123.5(2) ?
    O2 C11 C10 . . 116.1(2) ?
    C12 C11 C10 . . 120.4(2) ?
    C11 C12 C13 . . 120.0(3) ?
    C11 C12 H12A . . 120.0 ?
    C13 C12 H12A . . 120.0 ?
    C14 C13 C12 . . 120.6(3) ?
    C14 C13 H13A . . 119.7 ?
    C12 C13 H13A . . 119.7 ?
    C13 C14 C15 . . 119.7(3) ?
    C13 C14 H14A . . 120.2 ?
    C15 C14 H14A . . 120.2 ?
    C14 C15 C10 . . 120.9(3) ?
    C14 C15 H15A . . 119.6 ?
    C10 C15 H15A . . 119.6 ?
    O2 C16 C17 . . 108.6(2) ?
    O2 C16 H16A . . 110.0 ?
    C17 C16 H16A . . 110.0 ?
    O2 C16 H16B . . 110.0 ?
    C17 C16 H16B . . 110.0 ?
    H16A C16 H16B . . 108.4 ?
    O3 C17 N3 . . 125.3(2) ?
    O3 C17 C16 . . 119.8(2) ?
    N3 C17 C16 . . 114.9(2) ?
    C25 C18 H18A . . 109.5 ?
    C25 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C25 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C21 C19 H19A . . 109.5 ?
    C21 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C21 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    C25 C20 C21 . . 122.0(2) ?
    C25 C20 N3 . . 120.4(2) ?
    C21 C20 N3 . . 117.6(2) ?
    C22 C21 C20 . . 117.9(2) ?
    C22 C21 C19 . . 120.6(3) ?
    C20 C21 C19 . . 121.5(2) ?
    C23 C22 C21 . . 120.9(3) ?
    C23 C22 H22A . . 119.5 ?
    C21 C22 H22A . . 119.5 ?
    C22 C23 C24 . . 120.3(3) ?
    C22 C23 H23A . . 119.8 ?
    C24 C23 H23A . . 119.8 ?
    C23 C24 C25 . . 121.0(3) ?
    C23 C24 H24A . . 119.5 ?
    C25 C24 H24A . . 119.5 ?
    C20 C25 C24 . . 117.7(3) ?
    C20 C25 C18 . . 121.9(2) ?
    C24 C25 C18 . . 120.3(3) ?
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
    C9 O1 N1 C8 . . . . 0.4(3) ?
    C1 S C2 C3 . . . . 22.1(3) ?
    C1 S C2 C7 . . . . -159.8(2) ?
    C7 C2 C3 C4 . . . . 0.7(4) ?
    S C2 C3 C4 . . . . 178.8(2) ?
    C2 C3 C4 C5 . . . . -0.4(4) ?
    C3 C4 C5 C6 . . . . 0.2(4) ?
    C3 C4 C5 C8 . . . . 179.9(2) ?
    C4 C5 C6 C7 . . . . -0.3(4) ?
    C8 C5 C6 C7 . . . . 179.9(2) ?
    C5 C6 C7 C2 . . . . 0.7(4) ?
    C3 C2 C7 C6 . . . . -0.9(4) ?
    S C2 C7 C6 . . . . -179.1(2) ?
    O1 N1 C8 N2 . . . . -0.1(3) ?
    O1 N1 C8 C5 . . . . -178.6(2) ?
    C9 N2 C8 N1 . . . . -0.3(3) ?
    C9 N2 C8 C5 . . . . 178.3(2) ?
    C4 C5 C8 N1 . . . . 154.7(3) ?
    C6 C5 C8 N1 . . . . -25.5(4) ?
    C4 C5 C8 N2 . . . . -23.7(4) ?
    C6 C5 C8 N2 . . . . 156.1(2) ?
    C8 N2 C9 O1 . . . . 0.6(3) ?
    C8 N2 C9 C10 . . . . -178.3(3) ?
    N1 O1 C9 N2 . . . . -0.7(3) ?
    N1 O1 C9 C10 . . . . 178.4(2) ?
    N2 C9 C10 C15 . . . . 167.0(3) ?
    O1 C9 C10 C15 . . . . -11.8(4) ?
    N2 C9 C10 C11 . . . . -12.7(4) ?
    O1 C9 C10 C11 . . . . 168.5(2) ?
    C16 O2 C11 C12 . . . . -20.2(4) ?
    C16 O2 C11 C10 . . . . 161.1(2) ?
    C15 C10 C11 O2 . . . . 179.2(2) ?
    C9 C10 C11 O2 . . . . -1.1(4) ?
    C15 C10 C11 C12 . . . . 0.5(4) ?
    C9 C10 C11 C12 . . . . -179.8(3) ?
    O2 C11 C12 C13 . . . . -178.9(3) ?
    C10 C11 C12 C13 . . . . -0.2(4) ?
    C11 C12 C13 C14 . . . . -0.4(5) ?
    C12 C13 C14 C15 . . . . 0.7(5) ?
    C13 C14 C15 C10 . . . . -0.5(4) ?
    C11 C10 C15 C14 . . . . -0.1(4) ?
    C9 C10 C15 C14 . . . . -179.8(2) ?
    C11 O2 C16 C17 . . . . -171.5(2) ?
    C20 N3 C17 O3 . . . . 10.5(4) ?
    C20 N3 C17 C16 . . . . -168.4(2) ?
    O2 C16 C17 O3 . . . . -170.5(2) ?
    O2 C16 C17 N3 . . . . 8.5(3) ?
    C17 N3 C20 C25 . . . . -67.7(3) ?
    C17 N3 C20 C21 . . . . 114.8(3) ?
    C25 C20 C21 C22 . . . . 3.1(4) ?
    N3 C20 C21 C22 . . . . -179.4(2) ?
    C25 C20 C21 C19 . . . . -177.0(2) ?
    N3 C20 C21 C19 . . . . 0.5(3) ?
    C20 C21 C22 C23 . . . . -1.0(4) ?
    C19 C21 C22 C23 . . . . 179.1(2) ?
    C21 C22 C23 C24 . . . . -0.9(4) ?
    C22 C23 C24 C25 . . . . 0.8(5) ?
    C21 C20 C25 C24 . . . . -3.2(4) ?
    N3 C20 C25 C24 . . . . 179.4(2) ?
    C21 C20 C25 C18 . . . . 174.9(2) ?
    N3 C20 C25 C18 . . . . -2.5(4) ?
    C23 C24 C25 C20 . . . . 1.2(4) ?
    C23 C24 C25 C18 . . . . -176.9(3) ?
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
    N3 H3A N2 . 0.86 2.32 3.171(3) 173
    N3 H3A O2 . 0.86 2.13 2.537(3) 109
    C18 H18C O3 . 0.96 2.41 3.120(4) 130
    C15 H15A O1 . 0.93 2.46 2.785(3) 100
