##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# 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                                                              #
#                                                                            #
# 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     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2008-08-28
_journal_date_accepted     2008-09-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue     10
_journal_page_first     o1924
_journal_page_last     o1924
_journal_paper_category     QO
_journal_coeditor_code     SG2259
loop_
    _publ_contact_author_name
    _publ_contact_author_address
    _publ_contact_author_email
    'Yi-Lin Yang'
;
Department of Neurosurgery
Third Affiliated Hospital of Soochow University
Changzhou 213003
People's Republic of China
;
 'czfph@yahoo.com.cn'
    'Feng Zhi'
;
Laboratory of Neuronal Injury and Protection
Third Affiliated Hospital of Soochow University
Changzhou 213003
People's Republic of China
;
 'danielzhif@yahoo.com.cn'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
5-Methyl-2-phenyl-2H-pyrazol-3-ol
;
loop_
    _publ_author_name
    _publ_author_address
    'Qiang Wang'
;
Department of Neurosurgery
Third Affiliated Hospital of Soochow University
Changzhou 213003
People's Republic of China
;
    'Yi Zhang'
;
Department of Neurosurgery
Third Affiliated Hospital of Soochow University
Changzhou 213003
People's Republic of China
;
    'Rong Wang'
;
Department of Neurosurgery
Third Affiliated Hospital of Soochow University
Changzhou 213003
People's Republic of China
;
    'Yi-Lin Yang'
;
Department of Neurosurgery
Third Affiliated Hospital of Soochow University
Changzhou 213003
People's Republic of China
;
    'Feng Zhi'
;
Laboratory of Neuronal Injury and Protection
Third Affiliated Hospital of Soochow University
Changzhou 213003
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
5-Methyl-2-phenyl-2H-pyrazol-3-ol
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H10 N2 O'
_chemical_formula_sum     'C10 H10 N2 O'
_chemical_formula_iupac     'C10 H10 N2 O'
_chemical_formula_weight     174.20
_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     10.336(2)
_cell_length_b     11.154(2)
_cell_length_c     15.863(3)
_cell_angle_alpha     90.00
_cell_angle_beta     95.157(3)
_cell_angle_gamma     90.00
_cell_volume     1821.4(6)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     3931
_cell_measurement_theta_min     2.25
_cell_measurement_theta_max     28.95
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.23
_exptl_crystal_size_mid     0.23
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.271
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     736
_exptl_absorpt_coefficient_mu     0.085
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.9808
_exptl_absorpt_correction_T_max     0.9833
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(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 SMART CCD area-detector'
_diffrn_measurement_method     'ω scan'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10551
_diffrn_reflns_av_R_equivalents     0.0248
_diffrn_reflns_av_sigmaI/netI     0.0273
_diffrn_reflns_theta_min     2.24
_diffrn_reflns_theta_max     27.00
_diffrn_reflns_theta_full     27.00
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.988
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     18
_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     3923
_reflns_number_gt     2894
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0568
_refine_ls_R_factor_gt     0.0397
_refine_ls_wR_factor_gt     0.0962
_refine_ls_wR_factor_ref     0.1064
_refine_ls_goodness_of_fit_ref     1.036
_refine_ls_restrained_S_all     1.037
_refine_ls_number_reflns     3923
_refine_ls_number_parameters     243
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0428P)²+0.3053P] 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     ?
_refine_ls_shift/su_max_lt     0.001
_refine_ls_shift/su_mean     <0.001
_refine_diff_density_max     0.171
_refine_diff_density_min     -0.136
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     0.0087(12)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     'SAINT (Bruker, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXL97 (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_disorder_assembly
    _atom_site_disorder_group
    O O1 0.76081(11) 0.23408(9) 0.09473(8) 0.0652(3) Uani d . 1 . .
    O O2 0.63865(11) 0.42520(9) 0.07652(7) 0.0577(3) Uani d D 1 . .
    N N1 0.80235(11) 0.03414(9) 0.07061(8) 0.0469(3) Uani d . 1 . .
    N N2 0.76341(13) -0.04917(10) 0.00921(8) 0.0516(3) Uani d D 1 . .
    N N3 0.69321(11) 0.62596(9) 0.06745(7) 0.0418(3) Uani d . 1 . .
    N N4 0.76998(12) 0.70070(10) 0.02382(8) 0.0490(3) Uani d . 1 . .
    C C1 0.91015(13) 0.01075(12) 0.12978(9) 0.0457(3) Uani d . 1 . .
    C C2 0.92942(16) 0.07840(15) 0.20276(10) 0.0603(4) Uani d . 1 . .
    H H2 0.8722 0.1399 0.2131 0.072 Uiso calc R 1 . .
    C C3 1.03427(19) 0.05375(19) 0.26009(12) 0.0768(5) Uani d . 1 . .
    H H3 1.0481 0.0997 0.3090 0.092 Uiso calc R 1 . .
    C C4 1.1181(2) -0.0372(2) 0.24600(13) 0.0814(6) Uani d . 1 . .
    H H4 1.1881 -0.0536 0.2853 0.098 Uiso calc R 1 . .
    C C5 1.09872(17) -0.10395(18) 0.17403(14) 0.0755(5) Uani d . 1 . .
    H H5 1.1557 -0.1661 0.1647 0.091 Uiso calc R 1 . .
    C C6 0.99550(15) -0.08041(15) 0.11475(11) 0.0597(4) Uani d . 1 . .
    H H6 0.9837 -0.1255 0.0653 0.072 Uiso calc R 1 . .
    C C7 0.73814(14) 0.14046(12) 0.05144(10) 0.0486(4) Uani d . 1 . .
    C C8 0.65398(16) 0.11675(14) -0.02083(10) 0.0566(4) Uani d . 1 . .
    H H8 0.5970 0.1713 -0.0486 0.068 Uiso calc R 1 . .
    C C9 0.66976(15) 0.00076(14) -0.04331(10) 0.0536(4) Uani d . 1 . .
    C C10 0.6047(2) -0.07170(17) -0.11335(11) 0.0760(5) Uani d . 1 . .
    H H10A 0.6586 -0.0744 -0.1596 0.114 Uiso calc R 1 . .
    H H10B 0.5227 -0.0359 -0.1321 0.114 Uiso calc R 1 . .
    H H10C 0.5908 -0.1517 -0.0937 0.114 Uiso calc R 1 . .
    C C11 0.61818(14) 0.67394(12) 0.12999(8) 0.0441(3) Uani d . 1 . .
    C C12 0.49765(15) 0.62664(14) 0.14196(10) 0.0545(4) Uani d . 1 . .
    H H12 0.4655 0.5611 0.1104 0.065 Uiso calc R 1 . .
    C C13 0.42556(18) 0.67832(19) 0.20167(12) 0.0755(6) Uani d . 1 . .
    H H13 0.3450 0.6462 0.2108 0.091 Uiso calc R 1 . .
    C C14 0.4708(2) 0.7760(2) 0.24752(12) 0.0860(7) Uani d . 1 . .
    H H14 0.4205 0.8110 0.2866 0.103 Uiso calc R 1 . .
    C C15 0.5904(2) 0.82150(17) 0.23553(11) 0.0799(6) Uani d . 1 . .
    H H15 0.6213 0.8876 0.2669 0.096 Uiso calc R 1 . .
    C C16 0.66614(18) 0.77067(13) 0.17737(10) 0.0584(4) Uani d . 1 . .
    H H16 0.7482 0.8012 0.1703 0.070 Uiso calc R 1 . .
    C C17 0.70530(13) 0.51085(11) 0.04194(9) 0.0430(3) Uani d . 1 . .
    C C18 0.79096(15) 0.51055(13) -0.01882(10) 0.0526(4) Uani d . 1 . .
    H H18 0.8190 0.4445 -0.0479 0.063 Uiso calc R 1 . .
    C C19 0.82756(15) 0.62954(13) -0.02813(10) 0.0510(4) Uani d . 1 . .
    C C20 0.91583(19) 0.68181(17) -0.08846(13) 0.0794(6) Uani d . 1 . .
    H H20A 0.9060 0.7674 -0.0900 0.119 Uiso calc R 1 . .
    H H20B 0.8938 0.6496 -0.1440 0.119 Uiso calc R 1 . .
    H H20C 1.0042 0.6619 -0.0700 0.119 Uiso calc R 1 . .
    H H2A 0.7692(17) -0.1287(9) 0.0208(11) 0.080 Uiso d D 1 . .
    H H2B 0.6823(16) 0.3585(12) 0.0773(12) 0.080 Uiso d D 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1 0.0757(7) 0.0322(5) 0.0864(8) 0.0043(5) -0.0001(6) -0.0043(5)
    O2 0.0673(7) 0.0311(5) 0.0772(7) 0.0007(5) 0.0205(6) 0.0059(5)
    N1 0.0531(7) 0.0283(6) 0.0577(7) 0.0011(5) -0.0031(6) 0.0011(5)
    N2 0.0640(8) 0.0310(6) 0.0581(7) 0.0018(5) -0.0030(6) 0.0012(5)
    N3 0.0493(6) 0.0298(6) 0.0476(6) 0.0024(5) 0.0114(5) 0.0017(5)
    N4 0.0588(8) 0.0324(6) 0.0582(7) -0.0021(5) 0.0185(6) 0.0015(5)
    C1 0.0456(8) 0.0362(7) 0.0551(8) -0.0040(6) 0.0031(6) 0.0098(6)
    C2 0.0646(10) 0.0555(10) 0.0603(10) -0.0023(8) 0.0035(8) 0.0003(8)
    C3 0.0793(13) 0.0876(14) 0.0607(11) -0.0113(11) -0.0084(9) 0.0024(10)
    C4 0.0653(12) 0.1020(16) 0.0736(12) -0.0004(11) -0.0122(10) 0.0206(12)
    C5 0.0569(10) 0.0769(12) 0.0919(14) 0.0161(9) 0.0016(10) 0.0187(11)
    C6 0.0567(9) 0.0531(9) 0.0687(10) 0.0082(7) 0.0024(8) 0.0050(8)
    C7 0.0513(8) 0.0310(7) 0.0640(9) 0.0023(6) 0.0082(7) 0.0075(7)
    C8 0.0597(9) 0.0453(9) 0.0635(10) 0.0101(7) -0.0019(8) 0.0127(7)
    C9 0.0599(9) 0.0477(9) 0.0523(8) 0.0013(7) -0.0006(7) 0.0069(7)
    C10 0.0886(13) 0.0739(12) 0.0622(10) -0.0045(10) -0.0120(9) -0.0032(9)
    C11 0.0544(8) 0.0339(7) 0.0447(7) 0.0122(6) 0.0093(6) 0.0067(6)
    C12 0.0524(9) 0.0531(9) 0.0586(9) 0.0130(7) 0.0090(7) 0.0135(7)
    C13 0.0686(11) 0.0872(14) 0.0749(12) 0.0326(10) 0.0304(9) 0.0286(11)
    C14 0.1171(18) 0.0853(15) 0.0612(11) 0.0533(13) 0.0383(12) 0.0143(11)
    C15 0.1298(18) 0.0540(11) 0.0579(10) 0.0258(11) 0.0198(11) -0.0063(8)
    C16 0.0812(11) 0.0414(8) 0.0537(9) 0.0066(8) 0.0121(8) -0.0019(7)
    C17 0.0495(8) 0.0285(6) 0.0511(7) 0.0027(6) 0.0048(6) 0.0015(6)
    C18 0.0622(9) 0.0379(8) 0.0597(9) 0.0065(7) 0.0166(7) -0.0068(7)
    C19 0.0538(8) 0.0432(8) 0.0580(9) 0.0022(6) 0.0163(7) -0.0002(7)
    C20 0.0868(13) 0.0683(12) 0.0901(13) -0.0032(10) 0.0467(11) 0.0008(10)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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 C7 . 1.260(2) ?
    O2 C17 . 1.325(2) ?
    O2 H2B . 0.870(9) ?
    N1 C7 . 1.379(2) ?
    N1 N2 . 1.380(2) ?
    N1 C1 . 1.415(2) ?
    N2 C9 . 1.340(2) ?
    N2 H2A . 0.907(9) ?
    N3 C17 . 1.355(2) ?
    N3 N4 . 1.379(2) ?
    N3 C11 . 1.418(2) ?
    N4 C19 . 1.323(2) ?
    C1 C6 . 1.381(2) ?
    C1 C2 . 1.381(2) ?
    C2 C3 . 1.378(2) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.366(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.362(3) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.383(2) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.400(2) ?
    C8 C9 . 1.356(2) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.485(2) ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
    C11 C16 . 1.381(2) ?
    C11 C12 . 1.382(2) ?
    C12 C13 . 1.383(2) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.369(3) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.365(3) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.384(2) ?
    C15 H15 . 0.9300 ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.366(2) ?
    C18 C19 . 1.392(2) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.498(2) ?
    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
    C17 O2 H2B . . 109.5(13) ?
    C7 N1 N2 . . 108.62(11) ?
    C7 N1 C1 . . 129.74(12) ?
    N2 N1 C1 . . 120.42(11) ?
    C9 N2 N1 . . 107.91(11) ?
    C9 N2 H2A . . 124.3(11) ?
    N1 N2 H2A . . 120.4(12) ?
    C17 N3 N4 . . 110.49(11) ?
    C17 N3 C11 . . 129.60(11) ?
    N4 N3 C11 . . 119.90(10) ?
    C19 N4 N3 . . 105.14(11) ?
    C6 C1 C2 . . 120.05(14) ?
    C6 C1 N1 . . 119.90(13) ?
    C2 C1 N1 . . 120.05(13) ?
    C3 C2 C1 . . 119.32(17) ?
    C3 C2 H2 . . 120.3 ?
    C1 C2 H2 . . 120.3 ?
    C4 C3 C2 . . 120.86(18) ?
    C4 C3 H3 . . 119.6 ?
    C2 C3 H3 . . 119.6 ?
    C5 C4 C3 . . 119.69(17) ?
    C5 C4 H4 . . 120.2 ?
    C3 C4 H4 . . 120.2 ?
    C4 C5 C6 . . 120.84(18) ?
    C4 C5 H5 . . 119.6 ?
    C6 C5 H5 . . 119.6 ?
    C1 C6 C5 . . 119.23(17) ?
    C1 C6 H6 . . 120.4 ?
    C5 C6 H6 . . 120.4 ?
    O1 C7 N1 . . 122.01(13) ?
    O1 C7 C8 . . 132.37(13) ?
    N1 C7 C8 . . 105.62(12) ?
    C9 C8 C7 . . 108.35(13) ?
    C9 C8 H8 . . 125.8 ?
    C7 C8 H8 . . 125.8 ?
    N2 C9 C8 . . 109.29(14) ?
    N2 C9 C10 . . 119.47(14) ?
    C8 C9 C10 . . 131.23(15) ?
    C9 C10 H10A . . 109.5 ?
    C9 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C9 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C16 C11 C12 . . 120.50(14) ?
    C16 C11 N3 . . 118.91(13) ?
    C12 C11 N3 . . 120.57(13) ?
    C11 C12 C13 . . 118.88(17) ?
    C11 C12 H12 . . 120.6 ?
    C13 C12 H12 . . 120.6 ?
    C14 C13 C12 . . 121.09(19) ?
    C14 C13 H13 . . 119.5 ?
    C12 C13 H13 . . 119.5 ?
    C15 C14 C13 . . 119.52(17) ?
    C15 C14 H14 . . 120.2 ?
    C13 C14 H14 . . 120.2 ?
    C14 C15 C16 . . 120.93(19) ?
    C14 C15 H15 . . 119.5 ?
    C16 C15 H15 . . 119.5 ?
    C11 C16 C15 . . 119.06(18) ?
    C11 C16 H16 . . 120.5 ?
    C15 C16 H16 . . 120.5 ?
    O2 C17 N3 . . 119.60(12) ?
    O2 C17 C18 . . 133.19(13) ?
    N3 C17 C18 . . 107.21(12) ?
    C17 C18 C19 . . 105.80(12) ?
    C17 C18 H18 . . 127.1 ?
    C19 C18 H18 . . 127.1 ?
    N4 C19 C18 . . 111.36(13) ?
    N4 C19 C20 . . 119.87(13) ?
    C18 C19 C20 . . 128.74(14) ?
    C19 C20 H20A . . 109.5 ?
    C19 C20 H20B . . 109.5 ?
    H20A C20 H20B . . 109.5 ?
    C19 C20 H20C . . 109.5 ?
    H20A C20 H20C . . 109.5 ?
    H20B C20 H20C . . 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
    N2 H2A N4 1_545 0.907(9) 1.904(10) 2.7999(17) 169.4(17)
    O2 H2B O1 . 0.870(9) 1.618(10) 2.4813(15) 170.9(19)
