##############################################################################
###                                                                        ###
###        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     'SHELXL-97'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2007-11-15
_journal_date_accepted     2007-12-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      2
_journal_page_first     o353
_journal_page_last     o353
_journal_paper_category     QO
_journal_coeditor_code     RZ2184
_publ_contact_author_name     'Shu-Wen Wang'
_publ_contact_author_address
;
College of Chemical and Molecular Technology
Qingdao University of Science and Technology
Qingdao
Zhengzhou road No 53, Qingdao
China
;
_publ_contact_author_email     mosqito_001@163.com
_publ_contact_author_fax     '86 532 840 239 27'
_publ_contact_author_phone     '86 532 840 229 90'
_publ_section_title
;\
N,N-Dimethyl-4-[5-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-1,3,\
4-oxadiazol-2-yl]aniline
;
loop_
    _publ_author_name
    _publ_author_address
    'Shu-Wen Wang'
;
College of Chemistry and Molecular Engineering,
Qingdao University of Science and Technology,
Qingdao 266042,
People's Republic of China
;
    'Zheng-Quan Zuo'
;
College of Chemistry and Molecular Engineering,
Qingdao University of Science and Technology,
Qingdao 266042,
People's Republic of China
;
    'Wen-Long Yang'
;
College of Chemistry and Molecular Engineering,
Qingdao University of Science and Technology,
Qingdao 266042,
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
N,N-Dimethyl-4-[5-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-
2-yl]aniline
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H19 N5 O'
_chemical_formula_sum     'C20 H19 N5 O'
_chemical_formula_iupac     'C20 H19 N5 O'
_chemical_formula_weight     345.40
_chemical_melting_point     ?
_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     17.746(7)
_cell_length_b     6.942(3)
_cell_length_c     14.474(6)
_cell_angle_alpha     90.00
_cell_angle_beta     99.738(5)
_cell_angle_gamma     90.00
_cell_volume     1757.6(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2162
_cell_measurement_theta_min     2.33
_cell_measurement_theta_max     23.11
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.305
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     728
_exptl_absorpt_coefficient_mu     0.085
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.976
_exptl_absorpt_correction_T_max     0.993
_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     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     9198
_diffrn_reflns_av_R_equivalents     0.0251
_diffrn_reflns_av_sigmaI/netI     0.0289
_diffrn_reflns_theta_min     2.33
_diffrn_reflns_theta_max     25.03
_diffrn_reflns_theta_full     25.03
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -21
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     17
_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 > 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     3096
_reflns_number_gt     2212
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0600
_refine_ls_R_factor_gt     0.0386
_refine_ls_wR_factor_gt     0.0976
_refine_ls_wR_factor_ref     0.1077
_refine_ls_goodness_of_fit_ref     1.036
_refine_ls_restrained_S_all     1.036
_refine_ls_number_reflns     3096
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0598P)²+0.1148P] 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     0.187
_refine_diff_density_min     -0.186
_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'
_computing_data_collection     'APEX2 (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 1999)'
_computing_data_reduction     'SAINT (Bruker, 1999)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1999)'
_computing_publication_material     'SHELXTL (Bruker, 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
    O O1 0.23457(6) 0.46275(15) 0.97159(7) 0.0441(3) Uani d . 1 . .
    N N1 0.36081(7) 0.98159(18) 0.95277(9) 0.0419(3) Uani d . 1 . .
    N N2 0.35181(8) 1.0599(2) 1.03710(9) 0.0519(4) Uani d . 1 . .
    N N3 0.22892(9) 0.5614(2) 1.11520(10) 0.0546(4) Uani d . 1 . .
    N N4 0.18766(9) 0.3870(2) 1.09869(10) 0.0554(4) Uani d . 1 . .
    N N5 0.07036(9) -0.3315(2) 0.82215(11) 0.0683(5) Uani d . 1 . .
    C C1 0.46094(10) 1.2036(2) 0.92564(13) 0.0560(5) Uani d . 1 . .
    H H1 0.4814 1.1998 0.9892 0.067 Uiso calc R 1 . .
    C C2 0.49418(11) 1.3160(3) 0.86493(16) 0.0666(6) Uani d . 1 . .
    H H2 0.5375 1.3882 0.8878 0.080 Uiso calc R 1 . .
    C C3 0.46404(12) 1.3224(3) 0.77106(16) 0.0659(6) Uani d . 1 . .
    H H3 0.4869 1.3984 0.7307 0.079 Uiso calc R 1 . .
    C C4 0.40026(11) 1.2166(2) 0.73698(13) 0.0560(5) Uani d . 1 . .
    H H4 0.3802 1.2199 0.6733 0.067 Uiso calc R 1 . .
    C C5 0.36550(9) 1.1050(2) 0.79661(11) 0.0465(4) Uani d . 1 . .
    H H5 0.3214 1.0361 0.7736 0.056 Uiso calc R 1 . .
    C C6 0.39648(9) 1.0964(2) 0.89030(11) 0.0412(4) Uani d . 1 . .
    C C7 0.32987(9) 0.8024(2) 0.93957(10) 0.0400(4) Uani d . 1 . .
    C C8 0.29830(9) 0.7646(2) 1.01870(10) 0.0420(4) Uani d . 1 . .
    C C9 0.31435(10) 0.9277(2) 1.07553(12) 0.0516(4) Uani d . 1 . .
    H H9 0.3000 0.9408 1.1341 0.062 Uiso calc R 1 . .
    C C10 0.33531(11) 0.6795(3) 0.85662(12) 0.0558(5) Uani d . 1 . .
    H H10A 0.2911 0.6998 0.8094 0.084 Uiso calc R 1 . .
    H H10B 0.3379 0.5465 0.8750 0.084 Uiso calc R 1 . .
    H H10C 0.3805 0.7130 0.8319 0.084 Uiso calc R 1 . .
    C C11 0.25474(9) 0.5991(2) 1.03925(11) 0.0428(4) Uani d . 1 . .
    C C12 0.19272(9) 0.3352(2) 1.01439(11) 0.0427(4) Uani d . 1 . .
    C C13 0.16085(9) 0.1674(2) 0.96261(11) 0.0430(4) Uani d . 1 . .
    C C14 0.17535(9) 0.1234(2) 0.87380(12) 0.0471(4) Uani d . 1 . .
    H H14 0.2054 0.2063 0.8450 0.057 Uiso calc R 1 . .
    C C15 0.14621(9) -0.0402(3) 0.82743(12) 0.0501(4) Uani d . 1 . .
    H H15 0.1573 -0.0663 0.7681 0.060 Uiso calc R 1 . .
    C C16 0.10020(9) -0.1681(2) 0.86788(12) 0.0484(4) Uani d . 1 . .
    C C17 0.08488(10) -0.1211(3) 0.95697(12) 0.0539(5) Uani d . 1 . .
    H H17 0.0540 -0.2020 0.9856 0.065 Uiso calc R 1 . .
    C C18 0.11459(10) 0.0419(3) 1.00279(12) 0.0519(4) Uani d . 1 . .
    H H18 0.1036 0.0691 1.0620 0.062 Uiso calc R 1 . .
    C C19 0.09588(13) -0.4001(3) 0.73912(15) 0.0736(6) Uani d . 1 . .
    H H19A 0.0894 -0.3005 0.6924 0.110 Uiso calc R 1 . .
    H H19B 0.0664 -0.5109 0.7155 0.110 Uiso calc R 1 . .
    H H19C 0.1489 -0.4349 0.7539 0.110 Uiso calc R 1 . .
    C C20 0.02076(12) -0.4574(3) 0.86451(16) 0.0731(6) Uani d . 1 . .
    H H20A 0.0480 -0.5061 0.9228 0.110 Uiso calc R 1 . .
    H H20B 0.0047 -0.5631 0.8230 0.110 Uiso calc R 1 . .
    H H20C -0.0233 -0.3866 0.8758 0.110 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
    O1 C11 . 1.3656(19) ?
    O1 C12 . 1.3694(18) ?
    N1 C7 . 1.360(2) ?
    N1 N2 . 1.3701(18) ?
    N1 C6 . 1.431(2) ?
    N2 C9 . 1.311(2) ?
    N3 C11 . 1.287(2) ?
    N3 N4 . 1.4140(19) ?
    N4 C12 . 1.290(2) ?
    N5 C16 . 1.374(2) ?
    N5 C19 . 1.435(2) ?
    N5 C20 . 1.448(2) ?
    C1 C2 . 1.380(3) ?
    C1 C6 . 1.388(2) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.374(3) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.369(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.380(2) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.376(2) ?
    C5 H5 . 0.9300 ?
    C7 C8 . 1.383(2) ?
    C7 C10 . 1.489(2) ?
    C8 C9 . 1.400(2) ?
    C8 C11 . 1.443(2) ?
    C9 H9 . 0.9300 ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
    C12 C13 . 1.447(2) ?
    C13 C14 . 1.387(2) ?
    C13 C18 . 1.390(2) ?
    C14 C15 . 1.375(2) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.400(2) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.401(2) ?
    C17 C18 . 1.371(2) ?
    C17 H17 . 0.9300 ?
    C18 H18 . 0.9300 ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9600 ?
    C19 H19C . 0.9600 ?
    C20 H20A . 0.9600 ?
    C20 H20B . 0.9600 ?
    C20 H20C . 0.9600 ?
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
    C11 O1 C12 . . 102.73(12) ?
    C7 N1 N2 . . 112.53(13) ?
    C7 N1 C6 . . 129.20(13) ?
    N2 N1 C6 . . 118.20(13) ?
    C9 N2 N1 . . 104.12(13) ?
    C11 N3 N4 . . 106.20(14) ?
    C12 N4 N3 . . 106.35(13) ?
    C16 N5 C19 . . 121.80(16) ?
    C16 N5 C20 . . 120.45(16) ?
    C19 N5 C20 . . 117.04(16) ?
    C2 C1 C6 . . 118.87(18) ?
    C2 C1 H1 . . 120.6 ?
    C6 C1 H1 . . 120.6 ?
    C3 C2 C1 . . 120.74(19) ?
    C3 C2 H2 . . 119.6 ?
    C1 C2 H2 . . 119.6 ?
    C4 C3 C2 . . 119.91(18) ?
    C4 C3 H3 . . 120.0 ?
    C2 C3 H3 . . 120.0 ?
    C3 C4 C5 . . 120.35(18) ?
    C3 C4 H4 . . 119.8 ?
    C5 C4 H4 . . 119.8 ?
    C6 C5 C4 . . 119.63(17) ?
    C6 C5 H5 . . 120.2 ?
    C4 C5 H5 . . 120.2 ?
    C5 C6 C1 . . 120.47(15) ?
    C5 C6 N1 . . 120.09(14) ?
    C1 C6 N1 . . 119.40(15) ?
    N1 C7 C8 . . 105.52(13) ?
    N1 C7 C10 . . 123.88(14) ?
    C8 C7 C10 . . 130.53(15) ?
    C7 C8 C9 . . 105.22(14) ?
    C7 C8 C11 . . 128.89(14) ?
    C9 C8 C11 . . 125.83(15) ?
    N2 C9 C8 . . 112.60(15) ?
    N2 C9 H9 . . 123.7 ?
    C8 C9 H9 . . 123.7 ?
    C7 C10 H10A . . 109.5 ?
    C7 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C7 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    N3 C11 O1 . . 112.53(14) ?
    N3 C11 C8 . . 128.20(15) ?
    O1 C11 C8 . . 119.24(13) ?
    N4 C12 O1 . . 112.19(14) ?
    N4 C12 C13 . . 129.10(15) ?
    O1 C12 C13 . . 118.71(14) ?
    C14 C13 C18 . . 117.70(15) ?
    C14 C13 C12 . . 122.67(15) ?
    C18 C13 C12 . . 119.63(15) ?
    C15 C14 C13 . . 121.40(15) ?
    C15 C14 H14 . . 119.3 ?
    C13 C14 H14 . . 119.3 ?
    C14 C15 C16 . . 121.18(16) ?
    C14 C15 H15 . . 119.4 ?
    C16 C15 H15 . . 119.4 ?
    N5 C16 C15 . . 121.80(16) ?
    N5 C16 C17 . . 121.12(16) ?
    C15 C16 C17 . . 117.07(16) ?
    C18 C17 C16 . . 121.26(16) ?
    C18 C17 H17 . . 119.4 ?
    C16 C17 H17 . . 119.4 ?
    C17 C18 C13 . . 121.39(16) ?
    C17 C18 H18 . . 119.3 ?
    C13 C18 H18 . . 119.3 ?
    N5 C19 H19A . . 109.5 ?
    N5 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    N5 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    N5 C20 H20A . . 109.5 ?
    N5 C20 H20B . . 109.5 ?
    H20A C20 H20B . . 109.5 ?
    N5 C20 H20C . . 109.5 ?
    H20A C20 H20C . . 109.5 ?
    H20B C20 H20C . . 109.5 ?
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
    C7 N1 N2 C9 . . . . -0.54(17) ?
    C6 N1 N2 C9 . . . . 176.53(13) ?
    C11 N3 N4 C12 . . . . 0.29(18) ?
    C6 C1 C2 C3 . . . . 0.1(3) ?
    C1 C2 C3 C4 . . . . 0.1(3) ?
    C2 C3 C4 C5 . . . . 0.7(3) ?
    C3 C4 C5 C6 . . . . -1.7(2) ?
    C4 C5 C6 C1 . . . . 2.0(2) ?
    C4 C5 C6 N1 . . . . 179.85(14) ?
    C2 C1 C6 C5 . . . . -1.2(3) ?
    C2 C1 C6 N1 . . . . -179.07(16) ?
    C7 N1 C6 C5 . . . . 41.8(2) ?
    N2 N1 C6 C5 . . . . -134.74(15) ?
    C7 N1 C6 C1 . . . . -140.34(17) ?
    N2 N1 C6 C1 . . . . 43.1(2) ?
    N2 N1 C7 C8 . . . . 0.98(17) ?
    C6 N1 C7 C8 . . . . -175.69(14) ?
    N2 N1 C7 C10 . . . . -176.36(14) ?
    C6 N1 C7 C10 . . . . 7.0(2) ?
    N1 C7 C8 C9 . . . . -0.98(16) ?
    C10 C7 C8 C9 . . . . 176.12(17) ?
    N1 C7 C8 C11 . . . . 176.38(15) ?
    C10 C7 C8 C11 . . . . -6.5(3) ?
    N1 N2 C9 C8 . . . . -0.13(19) ?
    C7 C8 C9 N2 . . . . 0.72(19) ?
    C11 C8 C9 N2 . . . . -176.75(14) ?
    N4 N3 C11 O1 . . . . -0.30(18) ?
    N4 N3 C11 C8 . . . . 177.69(15) ?
    C12 O1 C11 N3 . . . . 0.19(16) ?
    C12 O1 C11 C8 . . . . -178.00(13) ?
    C7 C8 C11 N3 . . . . 176.18(16) ?
    C9 C8 C11 N3 . . . . -7.0(3) ?
    C7 C8 C11 O1 . . . . -5.9(2) ?
    C9 C8 C11 O1 . . . . 170.91(15) ?
    N3 N4 C12 O1 . . . . -0.18(18) ?
    N3 N4 C12 C13 . . . . -179.99(15) ?
    C11 O1 C12 N4 . . . . 0.01(16) ?
    C11 O1 C12 C13 . . . . 179.84(13) ?
    N4 C12 C13 C14 . . . . -175.58(17) ?
    O1 C12 C13 C14 . . . . 4.6(2) ?
    N4 C12 C13 C18 . . . . 3.4(3) ?
    O1 C12 C13 C18 . . . . -176.37(14) ?
    C18 C13 C14 C15 . . . . -1.1(2) ?
    C12 C13 C14 C15 . . . . 177.95(15) ?
    C13 C14 C15 C16 . . . . 0.5(2) ?
    C19 N5 C16 C15 . . . . 12.1(3) ?
    C20 N5 C16 C15 . . . . -177.81(17) ?
    C19 N5 C16 C17 . . . . -168.77(18) ?
    C20 N5 C16 C17 . . . . 1.3(3) ?
    C14 C15 C16 N5 . . . . 179.64(16) ?
    C14 C15 C16 C17 . . . . 0.5(2) ?
    N5 C16 C17 C18 . . . . 180.00(17) ?
    C15 C16 C17 C18 . . . . -0.8(3) ?
    C16 C17 C18 C13 . . . . 0.2(3) ?
    C14 C13 C18 C17 . . . . 0.7(2) ?
    C12 C13 C18 C17 . . . . -178.34(16) ?
