##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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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data_global
_audit_creation_method     'Jana2006 Version : 15/07/2009'
_journal_date_recd_electronic     2010-10-14
_journal_date_accepted     2010-10-15
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue     11
_journal_page_first     o2874
_journal_page_last     o2874
_journal_paper_category     QO
_journal_coeditor_code     HB5685
_publ_contact_author_name     'Karla Fejfarová'
_publ_contact_author_address
;
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czech Republic
;
_publ_contact_author_email     fejfarov@fzu.cz
_publ_contact_author_fax     '+420 233 343 184'
_publ_contact_author_phone     '+420 220 318 594'
_publ_section_title
;
(E)-N-(2,4-Dimethoxybenzylidene)-4-ethoxyaniline
;
loop_
    _publ_author_name
    _publ_author_address
    'Fejfarová, Karla'
;
Institute of Physics of the ASCR, v.v.i.
Na Slovance 2
182 21 Praha 8
Czech Republic
;
    'Khalaji, Aliakbar Dehno'
;
Department of Chemistry
Faculty of Science
Golestan University
Gorgan
Iran
;
    'Dušek, Michal'
;
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czech Republic
;
data_I
_chemical_name_systematic
;
(E)-N-(2,4-Dimethoxybenzylidene)-4-ethoxyaniline
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H19 N1 O3'
_chemical_formula_sum     'C17 H19 N1 O3'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     'C17 H19 N1 O3'
_chemical_formula_weight     285.3
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,y+1/2,-z+1/2
    3 -x,-y,-z
    4 x,-y+1/2,z+1/2
_cell_length_a     8.45360(10)
_cell_length_b     9.6531(2)
_cell_length_c     18.0561(3)
_cell_angle_alpha     90
_cell_angle_beta     90.9091(10)
_cell_angle_gamma     90
_cell_volume     1473.25(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     13339
_cell_measurement_theta_min     4.58
_cell_measurement_theta_max     66.43
_cell_measurement_temperature     120
_cell_special_details     ?
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.11
_exptl_crystal_density_diffrn     1.286
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     608
_exptl_absorpt_coefficient_mu     0.714
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009),
;
_exptl_absorpt_correction_T_min     0.71382
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature     120
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source     'X-ray tube'
_diffrn_radiation_monochromator     'mirror'
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with Atlas (Gemini ultra
Cu) detector
;
_diffrn_measurement_device     'four-cycle diffractometer'
_diffrn_measurement_method     'Rotation method data acquisition using ω scans'
_diffrn_detector_area_resol_mean     10.3784
_diffrn_reflns_number     18522
_diffrn_reflns_av_R_equivalents     0.0236
_diffrn_reflns_av_sigmaI/netI     0.0064
_diffrn_reflns_theta_min     4.91
_diffrn_reflns_theta_max     66.59
_diffrn_reflns_theta_full     66.55
_diffrn_measured_fraction_theta_max     0.97
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     21
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlis Pro
(Oxford diffraction, 2009). The same program was used for indexing of the
crystal shape and absorption correction.
;
_refine_special_details
;
The refinement was carried out against all reflections. The conventional
R-factor is always based on F. The goodness of fit as well as
the weighted R-factor are based on F and F² for
refinement carried out on F and F², respectively. The
threshold expression is used only for calculating R-factors etc.
and it is not relevant to the choice of reflections for refinement.
The program used for refinement, Jana2006, uses the weighting scheme based on
the experimental expectations, see _refine_ls_weighting_details, that does not
force S to be one. Therefore the values of S are usually larger
than the ones from the SHELX program.
;
_reflns_number_total     2543
_reflns_number_gt     2259
_reflns_threshold_expression     'I>3σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_all     0.0340
_refine_ls_R_factor_gt     0.0303
_refine_ls_wR_factor_gt     0.0955
_refine_ls_wR_factor_ref     0.0978
_refine_ls_goodness_of_fit_ref     1.98
_refine_ls_restrained_S_all     ?
_refine_ls_number_reflns     2543
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_number_constraints     76
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/(σ²(I)+0.0016I²)'
_refine_ls_shift/su_max     0.0126
_refine_ls_shift/su_mean     0.0012
_refine_diff_density_max     0.17
_refine_diff_density_min     -0.13
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
_refine_ls_abs_structure_Rogers     ?
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C 0.018 0.009 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    N 0.031 0.018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    O 0.049 0.032 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
_computing_data_collection     'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_cell_refinement     'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction     'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_structure_solution     'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement
                                'JANA2006 (Petříček et al.,  2007)'
_computing_molecular_graphics     'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
                                'JANA2006 (Petříček et al.,  2007)'
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 0.84529(8) 0.12294(8) 0.81770(4) 0.0248(2) Uani d . 1 . .
    O O2 0.78640(8) 0.15086(8) 1.07814(4) 0.0271(2) Uani d . 1 . .
    O O3 0.16362(8) 0.12599(7) 0.48157(4) 0.0244(2) Uani d . 1 . .
    N N1 0.38690(10) 0.18316(9) 0.77253(5) 0.0231(3) Uani d . 1 . .
    C C1 0.59085(11) 0.15330(10) 0.86553(6) 0.0206(3) Uani d . 1 . .
    C C2 0.75506(12) 0.13694(10) 0.87911(6) 0.0204(3) Uani d . 1 . .
    C C3 0.81587(11) 0.13725(10) 0.95058(6) 0.0220(3) Uani d . 1 . .
    C C4 0.71412(12) 0.15436(10) 1.00995(6) 0.0214(3) Uani d . 1 . .
    C C5 0.55251(12) 0.17397(10) 0.99830(6) 0.0229(3) Uani d . 1 . .
    C C6 0.49391(12) 0.17310(10) 0.92638(6) 0.0222(3) Uani d . 1 . .
    C C7 0.52727(11) 0.14440(10) 0.79015(6) 0.0207(3) Uani d . 1 . .
    C C8 1.01066(11) 0.09643(12) 0.82857(6) 0.0281(3) Uani d . 1 . .
    C C9 0.68947(13) 0.17194(12) 1.14125(6) 0.0284(3) Uani d . 1 . .
    C C10 0.33285(11) 0.16001(11) 0.69888(5) 0.0212(3) Uani d . 1 . .
    C C11 0.23872(11) 0.26224(11) 0.66542(6) 0.0243(3) Uani d . 1 . .
    C C12 0.18457(11) 0.24746(11) 0.59337(6) 0.0240(3) Uani d . 1 . .
    C C13 0.22075(11) 0.12870(10) 0.55293(5) 0.0210(3) Uani d . 1 . .
    C C14 0.30901(11) 0.02359(11) 0.58635(6) 0.0233(3) Uani d . 1 . .
    C C15 0.36467(11) 0.03995(11) 0.65886(6) 0.0229(3) Uani d . 1 . .
    C C16 0.19378(12) 0.00331(11) 0.43883(6) 0.0259(3) Uani d . 1 . .
    C C17 0.13061(13) 0.02869(12) 0.36162(6) 0.0309(3) Uani d . 1 . .
    H H3 0.927413 0.125758 0.959322 0.0265 Uiso d . 1 . .
    H H5 0.483291 0.187796 1.039282 0.0275 Uiso d . 1 . .
    H H6 0.382532 0.186607 0.91805 0.0267 Uiso d . 1 . .
    H H7 0.593525 0.107913 0.752123 0.0248 Uiso d . 1 . .
    H H8a 1.059899 0.085896 0.781357 0.0337 Uiso d . 1 . .
    H H8b 1.05849 0.172598 0.854758 0.0337 Uiso d . 1 . .
    H H8c 1.024488 0.013012 0.856891 0.0337 Uiso d . 1 . .
    H H9a 0.754648 0.173238 1.185267 0.0341 Uiso d . 1 . .
    H H9b 0.634743 0.258688 1.136412 0.0341 Uiso d . 1 . .
    H H9c 0.61388 0.098051 1.144473 0.0341 Uiso d . 1 . .
    H H11 0.211463 0.343686 0.692928 0.0292 Uiso d . 1 . .
    H H12 0.121631 0.319295 0.570909 0.0288 Uiso d . 1 . .
    H H14 0.331465 -0.059847 0.559561 0.028 Uiso d . 1 . .
    H H15 0.425927 -0.032629 0.681647 0.0274 Uiso d . 1 . .
    H H16a 0.139336 -0.07389 0.4602 0.0311 Uiso d . 1 . .
    H H16b 0.305721 -0.012837 0.437197 0.0311 Uiso d . 1 . .
    H H17a 0.142647 -0.053732 0.332495 0.0371 Uiso d . 1 . .
    H H17b 0.020596 0.052809 0.363673 0.0371 Uiso d . 1 . .
    H H17c 0.188299 0.103188 0.339434 0.0371 Uiso 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
    _atom_site_aniso_type_symbol
    O1 0.0173(4) 0.0359(4) 0.0213(4) 0.0025(3) 0.0015(3) -0.0005(3) O
    O2 0.0258(4) 0.0364(5) 0.0190(4) 0.0060(3) -0.0017(3) -0.0013(3) O
    O3 0.0267(4) 0.0261(4) 0.0204(4) 0.0031(3) -0.0028(3) -0.0019(3) O
    N1 0.0203(4) 0.0268(5) 0.0222(4) 0.0007(3) -0.0013(3) 0.0002(3) N
    C1 0.0193(5) 0.0176(5) 0.0248(5) -0.0007(4) -0.0006(4) 0.0012(4) C
    C2 0.0203(5) 0.0180(5) 0.0230(5) -0.0002(4) 0.0021(4) 0.0004(4) C
    C3 0.0183(5) 0.0225(5) 0.0252(6) 0.0013(4) -0.0018(4) -0.0005(4) C
    C4 0.0249(5) 0.0184(5) 0.0208(5) 0.0009(4) -0.0026(4) 0.0001(4) C
    C5 0.0233(5) 0.0230(5) 0.0226(5) 0.0016(4) 0.0038(4) 0.0002(4) C
    C6 0.0172(5) 0.0224(5) 0.0271(5) 0.0009(4) -0.0003(4) 0.0007(4) C
    C7 0.0192(5) 0.0200(5) 0.0228(5) -0.0010(4) 0.0025(4) 0.0008(4) C
    C8 0.0168(5) 0.0392(6) 0.0284(5) 0.0011(4) 0.0020(4) 0.0011(5) C
    C9 0.0338(6) 0.0323(6) 0.0193(5) 0.0019(5) 0.0022(4) -0.0003(4) C
    C10 0.0155(5) 0.0261(5) 0.0222(5) -0.0015(4) 0.0013(4) 0.0005(4) C
    C11 0.0212(5) 0.0266(6) 0.0252(5) 0.0030(4) 0.0009(4) -0.0028(4) C
    C12 0.0207(5) 0.0251(6) 0.0262(5) 0.0039(4) -0.0008(4) 0.0010(4) C
    C13 0.0174(5) 0.0250(5) 0.0206(5) -0.0023(4) 0.0010(4) 0.0012(4) C
    C14 0.0222(5) 0.0214(5) 0.0264(5) -0.0006(4) -0.0002(4) -0.0022(4) C
    C15 0.0194(5) 0.0225(5) 0.0266(5) 0.0001(4) -0.0016(4) 0.0031(4) C
    C16 0.0257(5) 0.0266(6) 0.0256(5) 0.0014(4) 0.0001(4) -0.0040(4) C
    C17 0.0347(6) 0.0332(6) 0.0248(5) 0.0006(5) -0.0008(4) -0.0039(4) C
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 C2 . . 1.3626(12) no
    O1 C8 . . 1.4317(11) no
    O2 C4 . . 1.3662(12) no
    O2 C9 . . 1.4286(13) no
    O3 C13 . . 1.3690(12) no
    O3 C16 . . 1.4385(13) no
    N1 C7 . . 1.2795(13) no
    N1 C10 . . 1.4171(13) no
    C1 C2 . . 1.4147(14) no
    C1 C6 . . 1.3943(14) no
    C1 C7 . . 1.4578(14) no
    C2 C3 . . 1.3814(14) no
    C3 C4 . . 1.3948(14) no
    C3 H3 . . 0.96 no
    C4 C5 . . 1.3919(14) no
    C5 C6 . . 1.3824(14) no
    C5 H5 . . 0.96 no
    C6 H6 . . 0.96 no
    C7 H7 . . 0.96 no
    C8 H8a . . 0.96 no
    C8 H8b . . 0.96 no
    C8 H8c . . 0.96 no
    C9 H9a . . 0.96 no
    C9 H9b . . 0.96 no
    C9 H9c . . 0.96 no
    C10 C11 . . 1.3988(14) no
    C10 C15 . . 1.3942(14) no
    C11 C12 . . 1.3797(14) no
    C11 H11 . . 0.96 no
    C12 C13 . . 1.3957(14) no
    C12 H12 . . 0.96 no
    C13 C14 . . 1.3915(14) no
    C14 C15 . . 1.3932(14) no
    C14 H14 . . 0.96 no
    C15 H15 . . 0.96 no
    C16 C17 . . 1.5051(15) no
    C16 H16a . . 0.96 no
    C16 H16b . . 0.96 no
    C17 H17a . . 0.96 no
    C17 H17b . . 0.96 no
    C17 H17c . . 0.96 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 O1 C8 . . . 117.65(7) no
    C4 O2 C9 . . . 117.48(8) no
    C13 O3 C16 . . . 117.24(8) no
    C7 N1 C10 . . . 118.11(8) no
    C2 C1 C6 . . . 117.78(9) no
    C2 C1 C7 . . . 120.11(9) no
    C6 C1 C7 . . . 122.08(9) no
    O1 C2 C1 . . . 115.49(8) no
    O1 C2 C3 . . . 123.75(9) no
    C1 C2 C3 . . . 120.75(9) no
    C2 C3 C4 . . . 119.55(9) no
    C2 C3 H3 . . . 120.2241 no
    C4 C3 H3 . . . 120.2224 no
    O2 C4 C3 . . . 114.66(9) no
    O2 C4 C5 . . . 124.29(9) no
    C3 C4 C5 . . . 121.05(9) no
    C4 C5 C6 . . . 118.51(9) no
    C4 C5 H5 . . . 120.7434 no
    C6 C5 H5 . . . 120.7439 no
    C1 C6 C5 . . . 122.32(9) no
    C1 C6 H6 . . . 118.8378 no
    C5 C6 H6 . . . 118.8386 no
    N1 C7 C1 . . . 122.80(9) no
    N1 C7 H7 . . . 118.601 no
    C1 C7 H7 . . . 118.601 no
    O1 C8 H8a . . . 109.4708 no
    O1 C8 H8b . . . 109.4712 no
    O1 C8 H8c . . . 109.4709 no
    H8a C8 H8b . . . 109.4718 no
    H8a C8 H8c . . . 109.4713 no
    H8b C8 H8c . . . 109.4713 no
    O2 C9 H9a . . . 109.4707 no
    O2 C9 H9b . . . 109.4712 no
    O2 C9 H9c . . . 109.4708 no
    H9a C9 H9b . . . 109.4721 no
    H9a C9 H9c . . . 109.4713 no
    H9b C9 H9c . . . 109.4713 no
    N1 C10 C11 . . . 117.83(9) no
    N1 C10 C15 . . . 123.74(9) no
    C11 C10 C15 . . . 118.41(9) no
    C10 C11 C12 . . . 120.81(10) no
    C10 C11 H11 . . . 119.5938 no
    C12 C11 H11 . . . 119.5935 no
    C11 C12 C13 . . . 120.40(9) no
    C11 C12 H12 . . . 119.798 no
    C13 C12 H12 . . . 119.7978 no
    O3 C13 C12 . . . 115.53(9) no
    O3 C13 C14 . . . 124.96(9) no
    C12 C13 C14 . . . 119.50(9) no
    C13 C14 C15 . . . 119.71(9) no
    C13 C14 H14 . . . 120.1429 no
    C15 C14 H14 . . . 120.1429 no
    C10 C15 C14 . . . 121.08(9) no
    C10 C15 H15 . . . 119.46 no
    C14 C15 H15 . . . 119.4596 no
    O3 C16 C17 . . . 107.44(8) no
    O3 C16 H16a . . . 109.4712 no
    O3 C16 H16b . . . 109.4719 no
    C17 C16 H16a . . . 109.471 no
    C17 C16 H16b . . . 109.4701 no
    H16a C16 H16b . . . 111.434 no
    C16 C17 H17a . . . 109.4709 no
    C16 C17 H17b . . . 109.4708 no
    C16 C17 H17c . . . 109.4707 no
    H17a C17 H17b . . . 109.4715 no
    H17a C17 H17c . . . 109.4719 no
    H17b C17 H17c . . . 109.4715 no
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
    C8 O1 C2 C1 . . . . -175.74(9) ?
    C8 O1 C2 C3 . . . . 4.99(14) ?
    C9 O2 C4 C3 . . . . 178.16(9) ?
    C9 O2 C4 C5 . . . . -1.49(14) ?
    C16 O3 C13 C12 . . . . -177.94(8) ?
    C16 O3 C13 C14 . . . . 1.80(13) ?
    C13 O3 C16 C17 . . . . -176.02(8) ?
    C10 N1 C7 C1 . . . . -175.18(9) ?
    C7 N1 C10 C11 . . . . -141.76(10) ?
    C7 N1 C10 C15 . . . . 40.01(14) ?
    C6 C1 C2 O1 . . . . -177.72(9) ?
    C6 C1 C2 C3 . . . . 1.57(14) ?
    C7 C1 C2 O1 . . . . 4.41(13) ?
    C7 C1 C2 C3 . . . . -176.30(9) ?
    C2 C1 C6 C5 . . . . -1.49(15) ?
    C7 C1 C6 C5 . . . . 176.34(9) ?
    C2 C1 C7 N1 . . . . -166.67(10) ?
    C6 C1 C7 N1 . . . . 15.55(15) ?
    O1 C2 C3 C4 . . . . 179.02(9) ?
    C1 C2 C3 C4 . . . . -0.22(15) ?
    C2 C3 C4 O2 . . . . 179.02(9) ?
    C2 C3 C4 C5 . . . . -1.32(15) ?
    O2 C4 C5 C6 . . . . -178.96(9) ?
    C3 C4 C5 C6 . . . . 1.42(14) ?
    C4 C5 C6 C1 . . . . 0.03(16) ?
    N1 C10 C11 C12 . . . . 178.79(9) ?
    C15 C10 C11 C12 . . . . -2.88(14) ?
    N1 C10 C15 C14 . . . . -179.59(9) ?
    C11 C10 C15 C14 . . . . 2.20(14) ?
    C10 C11 C12 C13 . . . . 1.09(15) ?
    C11 C12 C13 O3 . . . . -178.79(9) ?
    C11 C12 C13 C14 . . . . 1.45(14) ?
    O3 C13 C14 C15 . . . . 178.14(9) ?
    C12 C13 C14 C15 . . . . -2.12(14) ?
    C13 C14 C15 C10 . . . . 0.29(15) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _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
    C8 H8c O2 . . 3_757 0.96 2.52 3.3745(13) 148 y
    C5 H5 Cg2 . . 4_555 0.96 2.88 3.7529(11) 152 y
    C14 H14 Cg1 . . 2_646 0.96 2.76 3.6019(11) 147 y
