##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# 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     SHELXL97
_journal_date_recd_electronic     2011-08-12
_journal_date_accepted     2011-09-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue     10
_journal_page_first     o2614
_journal_page_last     o2614
_journal_paper_category     QO
_journal_coeditor_code     CI5199
_publ_contact_author_name     'V. Manivannan'
_publ_contact_author_address
;
Department of Research and Development,
PRIST University,
Vallam,
Thanjavur - 613 403,
Tamil Nadu,
India.
;
_publ_contact_author_email     'crystallography2010@gmail.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     '04362241324'
_publ_section_title
;
2-Methyl-1-phenylsulfonyl-1<i>H</i>-indole-3-carbaldehyde
;
loop_
    _publ_author_name
    _publ_author_address
    'C. Ramathilagam'
;
Department of Physics
AMET University
Kanathur
Chennai 603 112
India
;
    'V. Saravanan'
;
Department of Organic Chemistry
University of Madras
Guindy Campus
Chennai 600 025
India
;
    'A. K. Mohanakrishnan'
;
Department of Organic Chemistry
University of Madras
Guindy Campus
Chennai 600 025
India
;
    'P. R. Umarani'
;
Department of Physics
Presidency College (Autonomous)
Chennai 600 005
India
;
    'V. Manivannan'
;
Department of Research and Development
PRIST University
Vallam
Thanjavur 613 403
Tamil Nadu
India
;
data_I
_chemical_name_systematic
;
2-Methyl-1-phenylsulfonyl-1<i>H</i>-indole-3-carbaldehyde
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H13 N O3 S'
_chemical_formula_sum     'C16 H13 N O3 S'
_chemical_formula_iupac     'C16 H13 N O3 S'
_chemical_formula_weight     299.33
_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     11.6305(5)
_cell_length_b     8.4039(4)
_cell_length_c     14.3128(8)
_cell_angle_alpha     90.00
_cell_angle_beta     93.1260(10)
_cell_angle_gamma     90.00
_cell_volume     1396.87(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4242
_cell_measurement_theta_min     2.81
_cell_measurement_theta_max     30.47
_cell_measurement_temperature     295(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.22
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.423
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     624
_exptl_absorpt_coefficient_mu     0.241
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.9489
_exptl_absorpt_correction_T_max     0.9579
_exptl_special_details
;
;
_diffrn_ambient_temperature     295(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 Kappa APEXII CCD'
_diffrn_measurement_method     '\w and \f'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     18442
_diffrn_reflns_av_R_equivalents     0.0238
_diffrn_reflns_av_sigmaI/netI     0.0206
_diffrn_reflns_theta_min     2.81
_diffrn_reflns_theta_max     30.47
_diffrn_reflns_theta_full     30.47
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
;
_reflns_number_total     4242
_reflns_number_gt     3212
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0572
_refine_ls_R_factor_gt     0.0407
_refine_ls_wR_factor_gt     0.1056
_refine_ls_wR_factor_ref     0.1162
_refine_ls_goodness_of_fit_ref     1.055
_refine_ls_restrained_S_all     1.055
_refine_ls_number_reflns     4242
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[\s^2^(Fo^2^)+(0.051P)^2^+0.3293P] where P=(Fo^2^+2Fc^2^)/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     0.305
_refine_diff_density_min     -0.270
_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     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     'SAINT (Bruker, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'PLATON (Spek, 2009)'
_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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.51033(11) 1.03657(16) 0.11957(9) 0.0372(3) Uani d . 1 1 . .
    C C2 0.62740(13) 1.0134(2) 0.14228(11) 0.0488(3) Uani d . 1 1 . .
    H H2 0.6794 1.0968 0.1382 0.059 Uiso calc R 1 1 . .
    C C3 0.66431(13) 0.8654(2) 0.17072(12) 0.0541(4) Uani d . 1 1 . .
    H H3 0.7420 0.8486 0.1863 0.065 Uiso calc R 1 1 . .
    C C4 0.58737(14) 0.7403(2) 0.17652(11) 0.0509(4) Uani d . 1 1 . .
    H H4 0.6148 0.6412 0.1961 0.061 Uiso calc R 1 1 . .
    C C5 0.47145(13) 0.75842(17) 0.15415(10) 0.0442(3) Uani d . 1 1 . .
    H H5 0.4203 0.6739 0.1581 0.053 Uiso calc R 1 1 . .
    C C6 0.43434(11) 0.90840(16) 0.12546(9) 0.0356(3) Uani d . 1 1 . .
    C C7 0.33085(13) 1.12984(17) 0.07792(10) 0.0429(3) Uani d . 1 1 . .
    C C8 0.44359(12) 1.17348(17) 0.08955(9) 0.0412(3) Uani d . 1 1 . .
    C C9 0.22868(16) 1.2312(2) 0.05301(14) 0.0655(5) Uani d . 1 1 . .
    H H9A 0.2527 1.3399 0.0472 0.098 Uiso calc R 1 1 . .
    H H9B 0.1747 1.2233 0.1012 0.098 Uiso calc R 1 1 . .
    H H9C 0.1929 1.1958 -0.0053 0.098 Uiso calc R 1 1 . .
    C C10 0.48781(17) 1.3321(2) 0.07368(12) 0.0559(4) Uani d . 1 1 . .
    H H10 0.4355 1.4109 0.0545 0.067 Uiso calc R 1 1 . .
    C C11 0.13200(11) 0.92243(17) 0.19354(9) 0.0395(3) Uani d . 1 1 . .
    C C12 0.18938(12) 0.90248(19) 0.27999(10) 0.0457(3) Uani d . 1 1 . .
    H H12 0.2640 0.8624 0.2845 0.055 Uiso calc R 1 1 . .
    C C13 0.13415(16) 0.9431(2) 0.35933(11) 0.0569(4) Uani d . 1 1 . .
    H H13 0.1717 0.9313 0.4180 0.068 Uiso calc R 1 1 . .
    C C14 0.02338(16) 1.0010(2) 0.35188(13) 0.0624(4) Uani d . 1 1 . .
    H H14 -0.0138 1.0270 0.4058 0.075 Uiso calc R 1 1 . .
    C C15 -0.03304(14) 1.0211(2) 0.26584(13) 0.0613(4) Uani d . 1 1 . .
    H H15 -0.1078 1.0608 0.2618 0.074 Uiso calc R 1 1 . .
    C C16 0.02108(12) 0.9824(2) 0.18524(11) 0.0516(4) Uani d . 1 1 . .
    H H16 -0.0163 0.9964 0.1267 0.062 Uiso calc R 1 1 . .
    N N1 0.32271(9) 0.96653(14) 0.09734(8) 0.0411(3) Uani d . 1 1 . .
    O O1 0.23308(10) 0.69878(14) 0.10309(9) 0.0575(3) Uani d . 1 1 . .
    O O2 0.13304(10) 0.91043(19) 0.01249(8) 0.0667(4) Uani d . 1 1 . .
    O O3 0.58819(13) 1.36833(15) 0.08380(10) 0.0742(4) Uani d . 1 1 . .
    S S1 0.20015(3) 0.86138(5) 0.09314(2) 0.04468(12) Uani d . 1 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
    C1 0.0448(6) 0.0379(7) 0.0289(6) -0.0030(5) 0.0030(5) -0.0032(5)
    C2 0.0440(7) 0.0547(9) 0.0472(8) -0.0074(6) -0.0017(6) -0.0046(7)
    C3 0.0436(7) 0.0656(11) 0.0522(9) 0.0079(7) -0.0060(6) -0.0027(8)
    C4 0.0571(8) 0.0483(9) 0.0471(8) 0.0133(7) 0.0004(6) 0.0037(7)
    C5 0.0496(7) 0.0387(7) 0.0446(7) 0.0006(6) 0.0056(6) 0.0048(6)
    C6 0.0385(6) 0.0379(7) 0.0307(6) 0.0009(5) 0.0045(5) 0.0004(5)
    C7 0.0510(7) 0.0415(7) 0.0364(7) 0.0070(6) 0.0045(6) 0.0049(6)
    C8 0.0537(8) 0.0364(7) 0.0336(6) -0.0022(6) 0.0026(5) -0.0003(5)
    C9 0.0608(10) 0.0607(11) 0.0750(12) 0.0181(8) 0.0052(9) 0.0158(9)
    C10 0.0760(11) 0.0397(8) 0.0511(9) -0.0074(7) -0.0044(8) 0.0027(7)
    C11 0.0338(6) 0.0439(7) 0.0407(7) -0.0018(5) 0.0020(5) 0.0007(6)
    C12 0.0411(7) 0.0510(8) 0.0445(8) 0.0027(6) -0.0011(6) 0.0027(6)
    C13 0.0653(10) 0.0651(11) 0.0400(8) 0.0036(8) 0.0012(7) 0.0007(7)
    C14 0.0630(10) 0.0713(12) 0.0545(10) 0.0056(9) 0.0169(8) -0.0067(9)
    C15 0.0439(8) 0.0717(12) 0.0690(11) 0.0132(8) 0.0091(7) -0.0060(9)
    C16 0.0385(7) 0.0648(10) 0.0508(8) 0.0050(6) -0.0042(6) 0.0012(7)
    N1 0.0372(5) 0.0421(7) 0.0442(6) -0.0003(4) 0.0050(4) 0.0063(5)
    O1 0.0532(6) 0.0470(6) 0.0737(8) -0.0101(5) 0.0156(5) -0.0129(6)
    O2 0.0536(6) 0.1042(11) 0.0411(6) -0.0050(7) -0.0075(5) -0.0038(6)
    O3 0.0809(9) 0.0546(8) 0.0847(10) -0.0268(7) -0.0179(7) 0.0078(7)
    S1 0.03861(17) 0.0548(2) 0.0407(2) -0.00535(14) 0.00263(13) -0.00445(15)
_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
    C1 C2 . 1.3962(19) ?
    C1 C6 . 1.3988(18) ?
    C1 C8 . 1.4404(19) ?
    C2 C3 . 1.370(2) ?
    C2 H2 . 0.93 ?
    C3 C4 . 1.386(2) ?
    C3 H3 . 0.93 ?
    C4 C5 . 1.377(2) ?
    C4 H4 . 0.93 ?
    C5 C6 . 1.3871(19) ?
    C5 H5 . 0.93 ?
    C6 N1 . 1.4246(16) ?
    C7 C8 . 1.363(2) ?
    C7 N1 . 1.4046(19) ?
    C7 C9 . 1.490(2) ?
    C8 C10 . 1.451(2) ?
    C9 H9A . 0.96 ?
    C9 H9B . 0.96 ?
    C9 H9C . 0.96 ?
    C10 O3 . 1.207(2) ?
    C10 H10 . 0.93 ?
    C11 C12 . 1.3835(19) ?
    C11 C16 . 1.3841(19) ?
    C11 S1 . 1.7552(14) ?
    C12 C13 . 1.378(2) ?
    C12 H12 . 0.93 ?
    C13 C14 . 1.376(2) ?
    C13 H13 . 0.93 ?
    C14 C15 . 1.374(3) ?
    C14 H14 . 0.93 ?
    C15 C16 . 1.383(2) ?
    C15 H15 . 0.93 ?
    C16 H16 . 0.93 ?
    N1 S1 . 1.6753(12) ?
    O1 S1 . 1.4242(13) ?
    O2 S1 . 1.4190(12) ?
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 C1 C6 . . 119.32(13) ?
    C2 C1 C8 . . 133.15(13) ?
    C6 C1 C8 . . 107.53(12) ?
    C3 C2 C1 . . 118.80(14) ?
    C3 C2 H2 . . 120.6 ?
    C1 C2 H2 . . 120.6 ?
    C2 C3 C4 . . 120.88(14) ?
    C2 C3 H3 . . 119.6 ?
    C4 C3 H3 . . 119.6 ?
    C5 C4 C3 . . 121.96(15) ?
    C5 C4 H4 . . 119.0 ?
    C3 C4 H4 . . 119.0 ?
    C4 C5 C6 . . 117.02(14) ?
    C4 C5 H5 . . 121.5 ?
    C6 C5 H5 . . 121.5 ?
    C5 C6 C1 . . 122.02(12) ?
    C5 C6 N1 . . 131.25(12) ?
    C1 C6 N1 . . 106.74(12) ?
    C8 C7 N1 . . 108.28(12) ?
    C8 C7 C9 . . 128.68(14) ?
    N1 C7 C9 . . 123.01(14) ?
    C7 C8 C1 . . 108.71(12) ?
    C7 C8 C10 . . 125.09(14) ?
    C1 C8 C10 . . 126.20(14) ?
    C7 C9 H9A . . 109.5 ?
    C7 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C7 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    O3 C10 C8 . . 124.15(17) ?
    O3 C10 H10 . . 117.9 ?
    C8 C10 H10 . . 117.9 ?
    C12 C11 C16 . . 121.52(13) ?
    C12 C11 S1 . . 118.64(10) ?
    C16 C11 S1 . . 119.77(11) ?
    C13 C12 C11 . . 118.90(14) ?
    C13 C12 H12 . . 120.6 ?
    C11 C12 H12 . . 120.6 ?
    C14 C13 C12 . . 120.02(15) ?
    C14 C13 H13 . . 120.0 ?
    C12 C13 H13 . . 120.0 ?
    C15 C14 C13 . . 120.82(15) ?
    C15 C14 H14 . . 119.6 ?
    C13 C14 H14 . . 119.6 ?
    C14 C15 C16 . . 120.14(15) ?
    C14 C15 H15 . . 119.9 ?
    C16 C15 H15 . . 119.9 ?
    C15 C16 C11 . . 118.59(14) ?
    C15 C16 H16 . . 120.7 ?
    C11 C16 H16 . . 120.7 ?
    C7 N1 C6 . . 108.71(11) ?
    C7 N1 S1 . . 125.08(10) ?
    C6 N1 S1 . . 126.14(10) ?
    O2 S1 O1 . . 119.54(8) ?
    O2 S1 N1 . . 107.77(7) ?
    O1 S1 N1 . . 106.19(6) ?
    O2 S1 C11 . . 109.16(7) ?
    O1 S1 C11 . . 109.24(7) ?
    N1 S1 C11 . . 103.76(6) ?
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
    C6 C1 C2 C3 . . . . -0.7(2) ?
    C8 C1 C2 C3 . . . . 178.78(15) ?
    C1 C2 C3 C4 . . . . 0.3(2) ?
    C2 C3 C4 C5 . . . . 0.1(2) ?
    C3 C4 C5 C6 . . . . -0.1(2) ?
    C4 C5 C6 C1 . . . . -0.2(2) ?
    C4 C5 C6 N1 . . . . 179.63(14) ?
    C2 C1 C6 C5 . . . . 0.6(2) ?
    C8 C1 C6 C5 . . . . -178.94(12) ?
    C2 C1 C6 N1 . . . . -179.26(12) ?
    C8 C1 C6 N1 . . . . 1.17(14) ?
    N1 C7 C8 C1 . . . . -1.48(16) ?
    C9 C7 C8 C1 . . . . 176.15(15) ?
    N1 C7 C8 C10 . . . . 178.30(13) ?
    C9 C7 C8 C10 . . . . -4.1(3) ?
    C2 C1 C8 C7 . . . . -179.31(15) ?
    C6 C1 C8 C7 . . . . 0.18(15) ?
    C2 C1 C8 C10 . . . . 0.9(2) ?
    C6 C1 C8 C10 . . . . -179.60(13) ?
    C7 C8 C10 O3 . . . . -179.51(16) ?
    C1 C8 C10 O3 . . . . 0.2(3) ?
    C16 C11 C12 C13 . . . . 0.2(2) ?
    S1 C11 C12 C13 . . . . -176.90(13) ?
    C11 C12 C13 C14 . . . . 0.6(3) ?
    C12 C13 C14 C15 . . . . -0.8(3) ?
    C13 C14 C15 C16 . . . . 0.2(3) ?
    C14 C15 C16 C11 . . . . 0.5(3) ?
    C12 C11 C16 C15 . . . . -0.7(2) ?
    S1 C11 C16 C15 . . . . 176.34(13) ?
    C8 C7 N1 C6 . . . . 2.23(15) ?
    C9 C7 N1 C6 . . . . -175.57(14) ?
    C8 C7 N1 S1 . . . . 179.33(10) ?
    C9 C7 N1 S1 . . . . 1.5(2) ?
    C5 C6 N1 C7 . . . . 178.03(14) ?
    C1 C6 N1 C7 . . . . -2.08(14) ?
    C5 C6 N1 S1 . . . . 1.0(2) ?
    C1 C6 N1 S1 . . . . -179.15(9) ?
    C7 N1 S1 O2 . . . . 41.89(14) ?
    C6 N1 S1 O2 . . . . -141.51(11) ?
    C7 N1 S1 O1 . . . . 171.10(11) ?
    C6 N1 S1 O1 . . . . -12.30(13) ?
    C7 N1 S1 C11 . . . . -73.79(13) ?
    C6 N1 S1 C11 . . . . 102.82(12) ?
    C12 C11 S1 O2 . . . . -172.81(12) ?
    C16 C11 S1 O2 . . . . 10.03(16) ?
    C12 C11 S1 O1 . . . . 54.80(13) ?
    C16 C11 S1 O1 . . . . -122.36(13) ?
    C12 C11 S1 N1 . . . . -58.13(13) ?
    C16 C11 S1 N1 . . . . 124.72(13) ?
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
    _geom_hbond_publ_flag
    C5 H5 O1 . 0.93 2.28 2.8723(19) 121 y
    C12 H12 O3 2_645 0.93 2.48 3.1664(19) 131 y
    C16 H16 O2 3_575 0.93 2.48 3.388(2) 167 y