##############################################################################
###                                                                        ###
###        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/  #
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# This file may be used for bona fide research purposes within the           #
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data_global
_audit_creation_method     'SHELXTL/PC'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2010-01-02
_journal_date_accepted     2010-02-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      3
_journal_page_first     o577
_journal_page_last     o577
_journal_paper_category     QO
_journal_coeditor_code     FJ2268
_publ_contact_author_name     'Dr Professor S. Asath Bahadur'
_publ_contact_author_address
;
Department of Physics
Kalasalingam University
Anand Nagar
Krishnan Koil - 626 190
India.
;
_publ_contact_author_email     s_a_bahadur@yahoo.co.in
_publ_contact_author_fax     '+91 4563289322'
_publ_contact_author_phone     '+91 9942589442'
_publ_section_title
;
(E)-3-Phenyl-3-(3-phenyl-1H-1-pyrazolyl)-2-propenal
;
loop_
    _publ_author_name
    _publ_author_address
    'V. Susindran'
;Department of Lighthouses & Lightships
Ministry of Shipping
Nagapattinam Lighthouse & DGPS station
Nagapattinam 611 001
India
;
    'S. Athimoolam'
;Department of Physics
University College of Engineering Nagercoil
Anna University Tirunelveli
Nagercoil 629 004
India
;
    'S. Asath Bahadur'
;Department of Physics
Kalasalingam University
Anand Nagar
Krishnan Koil 626 190
India
;
    'B. Sridhar'
;Laboratory of X-ray Crystallography
Indian Institute of Chemical Technology
Hyderabad 500 007
India
;
    'R. Manikannan'
;Department of Organic Chemistry
Madurai Kamaraj University
Madurai 625 021
India
;
    'S. Muthusubramanian'
;Department of Organic Chemistry
Madurai Kamaraj University
Madurai 625 021
India
;
data_I
_audit_creation_method     SHELXTL/PC
_chemical_name_systematic
;
(E)-3-Phenyl-3-(3-phenyl-1H-1-pyrazolyl)-2-propenal
;
_chemical_name_common
;
(E)-3-Phenyl-3-(3-phenyl-1H-1-pyrazolyl)-2-propenal
;
_chemical_formula_moiety     'C18 H14 N2 O'
_chemical_formula_sum     'C18 H14 N2 O'
_chemical_formula_iupac     'C18 H14 N2 O'
_chemical_formula_weight     274.31
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P21/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     8.6157(7)
_cell_length_b     18.0969(12)
_cell_length_c     10.0861(6)
_cell_angle_alpha     90.00
_cell_angle_beta     113.091(6)
_cell_angle_gamma     90.00
_cell_volume     1446.61(19)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5126
_cell_measurement_theta_min     1.7
_cell_measurement_theta_max     27.6
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.23
_exptl_crystal_size_mid     0.21
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.260
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     576
_exptl_absorpt_coefficient_mu     0.079
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2001)'
_exptl_absorpt_correction_T_min     0.8627
_exptl_absorpt_correction_T_max     0.9944
_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 SMART APEX CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     13719
_diffrn_reflns_av_R_equivalents     0.0241
_diffrn_reflns_av_sigmaI/netI     0.0169
_diffrn_reflns_theta_min     2.25
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_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     -21
_diffrn_reflns_limit_k_max     21
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_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 > 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     2547
_reflns_number_gt     2262
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0454
_refine_ls_R_factor_gt     0.0399
_refine_ls_wR_factor_gt     0.1010
_refine_ls_wR_factor_ref     0.1051
_refine_ls_goodness_of_fit_ref     1.051
_refine_ls_restrained_S_all     1.051
_refine_ls_number_reflns     2547
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0509P)²+0.2744P] 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_max_lt     0.001
_refine_ls_shift/su_mean     <0.001
_refine_diff_density_max     0.139
_refine_diff_density_min     -0.145
_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     'SMART (Bruker, 2001)'
_computing_cell_refinement     'SAINT (Bruker, 2001)'
_computing_data_reduction     'SAINT (Bruker, 2001)'
_computing_structure_solution     'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL/PC (Sheldrick, 2008)'
_computing_molecular_graphics     'PLATON (Spek, 2009)'
_computing_publication_material     'SHELXTL/PC (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
    N N1 0.61426(14) 0.02209(6) 0.24676(12) 0.0463(3) Uani d . 1 . .
    N N2 0.74924(13) -0.01152(6) 0.23393(12) 0.0447(3) Uani d . 1 . .
    C C3 0.81474(17) -0.05400(8) 0.34980(14) 0.0467(3) Uani d . 1 . .
    C C4 0.7236(2) -0.04724(11) 0.43775(17) 0.0663(5) Uani d . 1 . .
    H H4 0.7448 -0.0712 0.5247 0.080 Uiso calc R 1 . .
    C C5 0.5990(2) 0.00119(10) 0.37010(17) 0.0649(5) Uani d . 1 . .
    H H5 0.5172 0.0174 0.4022 0.078 Uiso calc R 1 . .
    C C11 0.52083(16) 0.07517(7) 0.14569(14) 0.0432(3) Uani d . 1 . .
    C C12 0.36253(17) 0.10037(7) 0.15681(14) 0.0442(3) Uani d . 1 . .
    C C13 0.3380(2) 0.17479(9) 0.17313(18) 0.0573(4) Uani d . 1 . .
    H H13 0.4230 0.2085 0.1821 0.069 Uiso calc R 1 . .
    C C14 0.1874(2) 0.19915(10) 0.17617(19) 0.0690(5) Uani d . 1 . .
    H H14 0.1716 0.2493 0.1871 0.083 Uiso calc R 1 . .
    C C15 0.0613(2) 0.14992(10) 0.16317(18) 0.0653(5) Uani d . 1 . .
    H H15 -0.0406 0.1667 0.1633 0.078 Uiso calc R 1 . .
    C C16 0.08564(19) 0.07612(10) 0.14998(17) 0.0595(4) Uani d . 1 . .
    H H16 0.0008 0.0427 0.1428 0.071 Uiso calc R 1 . .
    C C17 0.23541(18) 0.05101(8) 0.14726(15) 0.0510(4) Uani d . 1 . .
    H H17 0.2513 0.0007 0.1390 0.061 Uiso calc R 1 . .
    C C31 0.96351(17) -0.09984(7) 0.37111(16) 0.0478(4) Uani d . 1 . .
    C C32 1.0553(2) -0.13183(9) 0.50393(17) 0.0626(4) Uani d . 1 . .
    H H32 1.0215 -0.1250 0.5801 0.075 Uiso calc R 1 . .
    C C33 1.1966(2) -0.17376(10) 0.5237(2) 0.0757(5) Uani d . 1 . .
    H H33 1.2567 -0.1955 0.6128 0.091 Uiso calc R 1 . .
    C C34 1.2482(2) -0.18350(11) 0.4134(3) 0.0815(6) Uani d . 1 . .
    H H34 1.3454 -0.2106 0.4281 0.098 Uiso calc R 1 . .
    C C35 1.1569(2) -0.15340(10) 0.2805(2) 0.0772(5) Uani d . 1 . .
    H H35 1.1913 -0.1608 0.2048 0.093 Uiso calc R 1 . .
    C C36 1.0147(2) -0.11233(9) 0.25925(19) 0.0598(4) Uani d . 1 . .
    H H36 0.9524 -0.0928 0.1686 0.072 Uiso calc R 1 . .
    C C1A 0.57622(17) 0.10007(8) 0.04689(15) 0.0483(3) Uani d . 1 . .
    H H1A 0.6831 0.0854 0.0552 0.058 Uiso calc R 1 . .
    C C2A 0.48155(19) 0.14796(8) -0.07132(16) 0.0524(4) Uani d . 1 . .
    H H2A 0.3733 0.1617 -0.0819 0.063 Uiso calc R 1 . .
    O O1 0.53501(16) 0.17125(7) -0.15736(13) 0.0747(4) Uani 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
    N1 0.0437(6) 0.0521(7) 0.0449(6) 0.0073(5) 0.0193(5) 0.0021(5)
    N2 0.0409(6) 0.0464(7) 0.0471(7) 0.0035(5) 0.0174(5) -0.0006(5)
    C3 0.0451(8) 0.0474(8) 0.0438(8) 0.0006(6) 0.0133(6) 0.0000(6)
    C4 0.0683(10) 0.0862(12) 0.0498(9) 0.0222(9) 0.0291(8) 0.0186(8)
    C5 0.0647(10) 0.0859(12) 0.0543(9) 0.0226(9) 0.0344(8) 0.0143(8)
    C11 0.0404(7) 0.0424(7) 0.0439(7) -0.0005(6) 0.0136(6) -0.0044(6)
    C12 0.0424(7) 0.0479(8) 0.0406(7) 0.0033(6) 0.0147(6) -0.0014(6)
    C13 0.0544(9) 0.0491(8) 0.0668(10) 0.0023(7) 0.0221(8) -0.0055(7)
    C14 0.0715(11) 0.0548(10) 0.0816(12) 0.0193(8) 0.0312(9) -0.0035(8)
    C15 0.0508(9) 0.0807(12) 0.0679(11) 0.0188(8) 0.0270(8) 0.0051(9)
    C16 0.0470(8) 0.0715(11) 0.0627(10) 0.0010(7) 0.0244(7) 0.0055(8)
    C17 0.0495(8) 0.0499(8) 0.0554(9) 0.0015(6) 0.0227(7) -0.0002(7)
    C31 0.0434(8) 0.0411(7) 0.0539(8) -0.0011(6) 0.0137(6) -0.0006(6)
    C32 0.0595(10) 0.0632(10) 0.0544(9) 0.0050(8) 0.0106(8) 0.0007(7)
    C33 0.0610(11) 0.0675(11) 0.0761(12) 0.0148(9) 0.0025(9) 0.0085(9)
    C34 0.0601(11) 0.0664(11) 0.1134(17) 0.0207(9) 0.0290(11) 0.0097(11)
    C35 0.0775(12) 0.0679(11) 0.1003(15) 0.0211(9) 0.0500(11) 0.0127(10)
    C36 0.0612(10) 0.0552(9) 0.0675(10) 0.0123(7) 0.0301(8) 0.0106(7)
    C1A 0.0406(7) 0.0501(8) 0.0541(8) 0.0016(6) 0.0186(6) 0.0003(6)
    C2A 0.0518(8) 0.0488(8) 0.0570(9) -0.0003(7) 0.0216(7) 0.0008(7)
    O1 0.0825(9) 0.0766(8) 0.0753(8) 0.0041(6) 0.0420(7) 0.0219(6)
_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
    N1 C5 . 1.3552(19) ?
    N1 N2 . 1.3627(15) ?
    N1 C11 . 1.4023(18) ?
    N2 C3 . 1.3259(17) ?
    C3 C4 . 1.402(2) ?
    C3 C31 . 1.470(2) ?
    C4 C5 . 1.346(2) ?
    C4 H4 . 0.9300 ?
    C5 H5 . 0.9300 ?
    C11 C1A . 1.340(2) ?
    C11 C12 . 1.4835(18) ?
    C12 C13 . 1.383(2) ?
    C12 C17 . 1.387(2) ?
    C13 C14 . 1.381(2) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.371(3) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.366(2) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.378(2) ?
    C16 H16 . 0.9300 ?
    C17 H17 . 0.9300 ?
    C31 C36 . 1.382(2) ?
    C31 C32 . 1.387(2) ?
    C32 C33 . 1.380(2) ?
    C32 H32 . 0.9300 ?
    C33 C34 . 1.363(3) ?
    C33 H33 . 0.9300 ?
    C34 C35 . 1.373(3) ?
    C34 H34 . 0.9300 ?
    C35 C36 . 1.376(2) ?
    C35 H35 . 0.9300 ?
    C36 H36 . 0.9300 ?
    C1A C2A . 1.440(2) ?
    C1A H1A . 0.9300 ?
    C2A O1 . 1.2068(18) ?
    C2A H2A . 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
    C5 N1 N2 . . 110.89(11) ?
    C5 N1 C11 . . 128.59(12) ?
    N2 N1 C11 . . 120.31(11) ?
    C3 N2 N1 . . 105.02(11) ?
    N2 C3 C4 . . 110.90(13) ?
    N2 C3 C31 . . 120.10(13) ?
    C4 C3 C31 . . 129.01(13) ?
    C5 C4 C3 . . 105.64(14) ?
    C5 C4 H4 . . 127.2 ?
    C3 C4 H4 . . 127.2 ?
    C4 C5 N1 . . 107.55(14) ?
    C4 C5 H5 . . 126.2 ?
    N1 C5 H5 . . 126.2 ?
    C1A C11 N1 . . 120.03(12) ?
    C1A C11 C12 . . 123.97(13) ?
    N1 C11 C12 . . 116.00(12) ?
    C13 C12 C17 . . 118.80(13) ?
    C13 C12 C11 . . 119.78(13) ?
    C17 C12 C11 . . 121.40(12) ?
    C14 C13 C12 . . 120.15(15) ?
    C14 C13 H13 . . 119.9 ?
    C12 C13 H13 . . 119.9 ?
    C15 C14 C13 . . 120.42(16) ?
    C15 C14 H14 . . 119.8 ?
    C13 C14 H14 . . 119.8 ?
    C16 C15 C14 . . 119.87(15) ?
    C16 C15 H15 . . 120.1 ?
    C14 C15 H15 . . 120.1 ?
    C15 C16 C17 . . 120.33(16) ?
    C15 C16 H16 . . 119.8 ?
    C17 C16 H16 . . 119.8 ?
    C16 C17 C12 . . 120.40(14) ?
    C16 C17 H17 . . 119.8 ?
    C12 C17 H17 . . 119.8 ?
    C36 C31 C32 . . 118.46(14) ?
    C36 C31 C3 . . 120.81(13) ?
    C32 C31 C3 . . 120.73(14) ?
    C33 C32 C31 . . 120.37(17) ?
    C33 C32 H32 . . 119.8 ?
    C31 C32 H32 . . 119.8 ?
    C34 C33 C32 . . 120.31(17) ?
    C34 C33 H33 . . 119.8 ?
    C32 C33 H33 . . 119.8 ?
    C33 C34 C35 . . 120.04(17) ?
    C33 C34 H34 . . 120.0 ?
    C35 C34 H34 . . 120.0 ?
    C34 C35 C36 . . 120.04(18) ?
    C34 C35 H35 . . 120.0 ?
    C36 C35 H35 . . 120.0 ?
    C35 C36 C31 . . 120.73(16) ?
    C35 C36 H36 . . 119.6 ?
    C31 C36 H36 . . 119.6 ?
    C11 C1A C2A . . 124.51(13) ?
    C11 C1A H1A . . 117.7 ?
    C2A C1A H1A . . 117.7 ?
    O1 C2A C1A . . 123.61(14) ?
    O1 C2A H2A . . 118.2 ?
    C1A C2A H2A . . 118.2 ?
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
    C5 N1 N2 C3 . . . . 0.88(16) ?
    C11 N1 N2 C3 . . . . 175.96(12) ?
    N1 N2 C3 C4 . . . . -0.64(16) ?
    N1 N2 C3 C31 . . . . 179.26(12) ?
    N2 C3 C4 C5 . . . . 0.2(2) ?
    C31 C3 C4 C5 . . . . -179.71(15) ?
    C3 C4 C5 N1 . . . . 0.4(2) ?
    N2 N1 C5 C4 . . . . -0.8(2) ?
    C11 N1 C5 C4 . . . . -175.36(15) ?
    C5 N1 C11 C1A . . . . 165.51(15) ?
    N2 N1 C11 C1A . . . . -8.60(19) ?
    C5 N1 C11 C12 . . . . -14.5(2) ?
    N2 N1 C11 C12 . . . . 171.43(11) ?
    C1A C11 C12 C13 . . . . -56.2(2) ?
    N1 C11 C12 C13 . . . . 123.79(15) ?
    C1A C11 C12 C17 . . . . 122.03(16) ?
    N1 C11 C12 C17 . . . . -58.00(17) ?
    C17 C12 C13 C14 . . . . -1.6(2) ?
    C11 C12 C13 C14 . . . . 176.68(14) ?
    C12 C13 C14 C15 . . . . 0.0(3) ?
    C13 C14 C15 C16 . . . . 1.3(3) ?
    C14 C15 C16 C17 . . . . -1.1(3) ?
    C15 C16 C17 C12 . . . . -0.5(2) ?
    C13 C12 C17 C16 . . . . 1.8(2) ?
    C11 C12 C17 C16 . . . . -176.44(13) ?
    N2 C3 C31 C36 . . . . -14.4(2) ?
    C4 C3 C31 C36 . . . . 165.51(16) ?
    N2 C3 C31 C32 . . . . 165.91(14) ?
    C4 C3 C31 C32 . . . . -14.2(2) ?
    C36 C31 C32 C33 . . . . 1.4(2) ?
    C3 C31 C32 C33 . . . . -178.88(15) ?
    C31 C32 C33 C34 . . . . 0.7(3) ?
    C32 C33 C34 C35 . . . . -1.9(3) ?
    C33 C34 C35 C36 . . . . 1.1(3) ?
    C34 C35 C36 C31 . . . . 1.1(3) ?
    C32 C31 C36 C35 . . . . -2.3(2) ?
    C3 C31 C36 C35 . . . . 178.02(15) ?
    N1 C11 C1A C2A . . . . 172.66(13) ?
    C12 C11 C1A C2A . . . . -7.4(2) ?
    C11 C1A C2A O1 . . . . 178.19(15) ?
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
    C35 H35 O1 3_755 0.93 2.59 3.358(2) 140
    C13 H13 O1 4_566 0.93 2.66 3.360(2) 133
    C14 H14 Cg 2_655 0.93 2.95 3.703(2) 139
