##############################################################################
###                                                                        ###
###        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     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2008-10-28
_journal_date_accepted     2008-11-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue     12
_journal_page_first     o2312
_journal_page_last     o2312
_journal_paper_category     QO
_journal_coeditor_code     HB2832
_publ_contact_author_name
;
A. Thiruvalluvar
;
_publ_contact_author_address
;
PG Research Department of Physics,
Rajah Serfoji Government College(Autonomous),
Thanjavur - 613 005,
Tamilnadu,
India.
;
_publ_contact_author_email     athiru@vsnl.net
_publ_contact_author_fax     'none'
_publ_contact_author_phone     '+91 4362 255490'
_publ_section_title
;
r-2,c-6-Bis(4-chlorophenyl)-c-3,t-3-dimethylpiperidin-4-one
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'S. S. Ilango'
;
?
;
;
Department of Chemistry,
Government Arts College (Autonomous)
Coimbatore 641 018,
Tamilnadu,
India
;
    'S. Ponnuswamy'
;
?
;
;
Department of Chemistry,
Government Arts College (Autonomous)
Coimbatore 641 018,
Tamilnadu,
India
;
    'P. Gayathri'
;
?
;
;
PG Research Department of Physics,
Rajah Serfoji Government College (Autonomous),
Thanjavur 613 005,
Tamilnadu,
India
;
    'A. Thiruvalluvar'
;
?
;
;
PG Research Department of Physics,
Rajah Serfoji Government College (Autonomous),
Thanjavur 613 005,
Tamilnadu,
India
;
    'R. J. Butcher'
;
?
;
;
Department of Chemistry,
Howard University,
525 College Street NW,
Washington, DC 20059,
USA
;
data_I
_chemical_name_systematic
;
r-2,c-6-Bis(4-chlorophenyl)-c-3,t-3-dimethylpiperidin-4-one
;
_chemical_name_common     piperidin-4-one
_chemical_formula_moiety     'C19 H19 Cl2 N O'
_chemical_formula_sum     'C19 H19 Cl2 N O'
_chemical_formula_structural     'C19 H19 Cl2 N O'
_chemical_formula_iupac     'C19 H19 Cl2 N O'
_chemical_formula_weight     348.25
_chemical_melting_point     402.0(10)
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_space_group_name_Hall     'P 2c -2n'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,-y,1/2+z
    3 1/2-x,1/2+y,1/2+z
    4 1/2+x,1/2-y,z
_cell_length_a     13.1627(5)
_cell_length_b     22.4739(7)
_cell_length_c     5.8794(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1739.23(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4389
_cell_measurement_theta_min     4.52
_cell_measurement_theta_max     32.46
_cell_measurement_temperature     200(2)
_cell_special_details
;
?
;
_exptl_crystal_description     'rectangular-plate'
_exptl_crystal_colour     ' colourless'
_exptl_crystal_size_max     0.44
_exptl_crystal_size_mid     0.31
_exptl_crystal_size_min     0.22
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.330
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     728
_exptl_absorpt_coefficient_mu     0.377
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_absorpt_correction_T_min     0.950
_exptl_absorpt_correction_T_max     1.000
_exptl_special_details
;
;
_diffrn_ambient_temperature     200(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     'Oxford Diffraction R Gemini'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     10.5081
_diffrn_reflns_number     19147
_diffrn_reflns_av_R_equivalents     0.0515
_diffrn_reflns_av_sigmaI/netI     0.1502
_diffrn_reflns_theta_min     4.65
_diffrn_reflns_theta_max     32.54
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.951
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -33
_diffrn_reflns_limit_k_max     33
_diffrn_reflns_limit_l_min     -8
_diffrn_reflns_limit_l_max     8
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_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 >
2σ(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     5694
_reflns_number_gt     2460
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1121
_refine_ls_R_factor_gt     0.0393
_refine_ls_wR_factor_gt     0.0717
_refine_ls_wR_factor_ref     0.0828
_refine_ls_goodness_of_fit_ref     0.820
_refine_ls_restrained_S_all     0.820
_refine_ls_number_reflns     5694
_refine_ls_number_parameters     212
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0371P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     'difmap and 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     0.000
_refine_diff_density_max     0.336
_refine_diff_density_min     -0.311
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 2278 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.03(5)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    O O 0.0106 0.0060 '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'
    Cl Cl 0.1484 0.1585 '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'
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_cell_refinement     'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_reduction     'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'PLATON (Spek, 2003)'
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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    Cl Cl1 0.03898(4) 0.45263(2) 0.55799(11) 0.0585(2) Uani d . 1.000
    Cl Cl2 0.10182(5) -0.04812(2) 1.04537(12) 0.0655(2) Uani d . 1.000
    O O4 0.57022(11) 0.24936(6) 1.2121(2) 0.0424(5) Uani d . 1.000
    N N1 0.28387(13) 0.22418(6) 1.0183(3) 0.0312(5) Uani d . 1.000
    C C2 0.32122(13) 0.28540(7) 1.0528(3) 0.0277(5) Uani d . 1.000
    C C3 0.43587(14) 0.28927(8) 0.9833(3) 0.0307(6) Uani d . 1.000
    C C4 0.49124(15) 0.23934(9) 1.1093(3) 0.0341(6) Uani d . 1.000
    C C5 0.44531(14) 0.17905(9) 1.1022(4) 0.0411(7) Uani d . 1.000
    C C6 0.33289(15) 0.18081(8) 1.1659(3) 0.0321(6) Uani d . 1.000
    C C21 0.25298(15) 0.32842(8) 0.9275(3) 0.0312(6) Uani d . 1.000
    C C22 0.21068(13) 0.31249(8) 0.7180(3) 0.0314(6) Uani d . 1.000
    C C23 0.14602(14) 0.35069(8) 0.6055(3) 0.0345(6) Uani d . 1.000
    C C24 0.12245(15) 0.40493(8) 0.7019(3) 0.0352(6) Uani d . 1.000
    C C25 0.16202(16) 0.42206(8) 0.9082(3) 0.0377(7) Uani d . 1.000
    C C26 0.22727(14) 0.38327(8) 1.0207(3) 0.0347(6) Uani d . 1.000
    C C31 0.47926(14) 0.34992(8) 1.0480(4) 0.0439(7) Uani d . 1.000
    C C32 0.45062(15) 0.27850(10) 0.7274(3) 0.0426(7) Uani d . 1.000
    C C61 0.27905(14) 0.12205(8) 1.1398(3) 0.0305(6) Uani d . 1.000
    C C62 0.28440(17) 0.08976(9) 0.9400(3) 0.0439(7) Uani d . 1.000
    C C63 0.23098(19) 0.03820(9) 0.9104(4) 0.0504(8) Uani d . 1.000
    C C64 0.17155(15) 0.01751(8) 1.0837(4) 0.0424(7) Uani d . 1.000
    C C65 0.16451(18) 0.04755(10) 1.2868(4) 0.0461(8) Uani d . 1.000
    C C66 0.21822(16) 0.09989(10) 1.3129(3) 0.0432(8) Uani d . 1.000
    H H1 0.2194(13) 0.2237(7) 1.032(3) 0.023(5) Uiso d . 1.000
    H H2 0.31631 0.29460 1.21887 0.0333 Uiso calc R 1.000
    H H5A 0.48191 0.15262 1.20910 0.0493 Uiso calc R 1.000
    H H5B 0.45276 0.16236 0.94724 0.0493 Uiso calc R 1.000
    H H6 0.32639 0.19436 1.32722 0.0385 Uiso calc R 1.000
    H H22 0.22667 0.27498 0.65262 0.0376 Uiso calc R 1.000
    H H23 0.11790 0.33976 0.46270 0.0414 Uiso calc R 1.000
    H H25 0.14517 0.45957 0.97251 0.0452 Uiso calc R 1.000
    H H26 0.25477 0.39444 1.16384 0.0416 Uiso calc R 1.000
    H H31A 0.44241 0.38120 0.96623 0.0659 Uiso calc R 1.000
    H H31B 0.55139 0.35148 1.00700 0.0659 Uiso calc R 1.000
    H H31C 0.47187 0.35603 1.21217 0.0659 Uiso calc R 1.000
    H H32A 0.41564 0.30973 0.64133 0.0639 Uiso calc R 1.000
    H H32B 0.42235 0.23962 0.68637 0.0639 Uiso calc R 1.000
    H H32C 0.52328 0.27930 0.69113 0.0639 Uiso calc R 1.000
    H H62 0.32636 0.10380 0.81998 0.0527 Uiso calc R 1.000
    H H63 0.23513 0.01699 0.77096 0.0605 Uiso calc R 1.000
    H H65 0.12350 0.03259 1.40682 0.0553 Uiso calc R 1.000
    H H66 0.21343 0.12114 1.45215 0.0519 Uiso calc R 1.000
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles
;
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
    Cl1 C24 . . 1.7528(19) no
    Cl2 C64 . . 1.7518(19) no
    O4 C4 . . 1.223(2) no
    N1 C2 . . 1.475(2) no
    N1 C6 . . 1.456(2) no
    N1 H1 . . 0.853(17) no
    C2 C3 . . 1.566(3) no
    C2 C21 . . 1.511(2) no
    C3 C31 . . 1.526(3) no
    C3 C32 . . 1.536(3) no
    C3 C4 . . 1.529(3) no
    C4 C5 . . 1.484(3) no
    C5 C6 . . 1.527(3) no
    C6 C61 . . 1.507(3) no
    C21 C22 . . 1.398(3) no
    C21 C26 . . 1.391(3) no
    C22 C23 . . 1.378(3) no
    C23 C24 . . 1.380(3) no
    C24 C25 . . 1.375(3) no
    C25 C26 . . 1.391(3) no
    C61 C66 . . 1.387(3) no
    C61 C62 . . 1.383(3) no
    C62 C63 . . 1.367(3) no
    C63 C64 . . 1.366(3) no
    C64 C65 . . 1.375(3) no
    C65 C66 . . 1.381(3) no
    C2 H2 . . 1.0000 no
    C5 H5A . . 0.9900 no
    C5 H5B . . 0.9900 no
    C6 H6 . . 1.0000 no
    C22 H22 . . 0.9500 no
    C23 H23 . . 0.9500 no
    C25 H25 . . 0.9500 no
    C26 H26 . . 0.9500 no
    C31 H31A . . 0.9800 no
    C31 H31B . . 0.9800 no
    C31 H31C . . 0.9800 no
    C32 H32A . . 0.9800 no
    C32 H32B . . 0.9800 no
    C32 H32C . . 0.9800 no
    C62 H62 . . 0.9500 no
    C63 H63 . . 0.9500 no
    C65 H65 . . 0.9500 no
    C66 H66 . . 0.9500 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 N1 C6 . . . 113.25(15) no
    C6 N1 H1 . . . 112.1(11) no
    C2 N1 H1 . . . 109.3(11) no
    N1 C2 C21 . . . 109.36(14) no
    N1 C2 C3 . . . 109.70(14) no
    C3 C2 C21 . . . 114.21(14) no
    C2 C3 C31 . . . 110.20(14) no
    C2 C3 C4 . . . 106.98(14) no
    C4 C3 C32 . . . 107.37(15) no
    C31 C3 C32 . . . 109.73(16) no
    C4 C3 C31 . . . 110.87(15) no
    C2 C3 C32 . . . 111.63(15) no
    O4 C4 C5 . . . 121.87(18) no
    O4 C4 C3 . . . 120.61(17) no
    C3 C4 C5 . . . 117.52(16) no
    C4 C5 C6 . . . 111.36(16) no
    N1 C6 C5 . . . 107.50(15) no
    C5 C6 C61 . . . 114.09(16) no
    N1 C6 C61 . . . 108.52(15) no
    C2 C21 C26 . . . 121.30(16) no
    C2 C21 C22 . . . 120.15(16) no
    C22 C21 C26 . . . 118.50(17) no
    C21 C22 C23 . . . 120.61(17) no
    C22 C23 C24 . . . 119.48(17) no
    C23 C24 C25 . . . 121.64(17) no
    Cl1 C24 C25 . . . 119.47(14) no
    Cl1 C24 C23 . . . 118.88(14) no
    C24 C25 C26 . . . 118.54(17) no
    C21 C26 C25 . . . 121.22(17) no
    C62 C61 C66 . . . 117.66(18) no
    C6 C61 C62 . . . 121.51(17) no
    C6 C61 C66 . . . 120.76(16) no
    C61 C62 C63 . . . 121.81(19) no
    C62 C63 C64 . . . 119.2(2) no
    Cl2 C64 C65 . . . 119.33(17) no
    Cl2 C64 C63 . . . 119.38(17) no
    C63 C64 C65 . . . 121.28(19) no
    C64 C65 C66 . . . 118.7(2) no
    C61 C66 C65 . . . 121.31(18) no
    N1 C2 H2 . . . 108.00 no
    C3 C2 H2 . . . 108.00 no
    C21 C2 H2 . . . 108.00 no
    C4 C5 H5A . . . 109.00 no
    C4 C5 H5B . . . 109.00 no
    C6 C5 H5A . . . 109.00 no
    C6 C5 H5B . . . 109.00 no
    H5A C5 H5B . . . 108.00 no
    N1 C6 H6 . . . 109.00 no
    C5 C6 H6 . . . 109.00 no
    C61 C6 H6 . . . 109.00 no
    C21 C22 H22 . . . 120.00 no
    C23 C22 H22 . . . 120.00 no
    C22 C23 H23 . . . 120.00 no
    C24 C23 H23 . . . 120.00 no
    C24 C25 H25 . . . 121.00 no
    C26 C25 H25 . . . 121.00 no
    C21 C26 H26 . . . 119.00 no
    C25 C26 H26 . . . 119.00 no
    C3 C31 H31A . . . 109.00 no
    C3 C31 H31B . . . 109.00 no
    C3 C31 H31C . . . 109.00 no
    H31A C31 H31B . . . 109.00 no
    H31A C31 H31C . . . 109.00 no
    H31B C31 H31C . . . 109.00 no
    C3 C32 H32A . . . 109.00 no
    C3 C32 H32B . . . 109.00 no
    C3 C32 H32C . . . 109.00 no
    H32A C32 H32B . . . 109.00 no
    H32A C32 H32C . . . 109.00 no
    H32B C32 H32C . . . 109.00 no
    C61 C62 H62 . . . 119.00 no
    C63 C62 H62 . . . 119.00 no
    C62 C63 H63 . . . 120.00 no
    C64 C63 H63 . . . 120.00 no
    C64 C65 H65 . . . 121.00 no
    C66 C65 H65 . . . 121.00 no
    C61 C66 H66 . . . 119.00 no
    C65 C66 H66 . . . 119.00 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
    C6 N1 C2 C3 . . . . 64.86(19) no
    C6 N1 C2 C21 . . . . -169.16(15) no
    C2 N1 C6 C5 . . . . -64.02(19) no
    C2 N1 C6 C61 . . . . 172.13(15) no
    N1 C2 C3 C4 . . . . -51.75(18) no
    N1 C2 C3 C31 . . . . -172.37(15) no
    N1 C2 C3 C32 . . . . 65.44(19) no
    C21 C2 C3 C4 . . . . -174.92(14) no
    C21 C2 C3 C31 . . . . 64.5(2) no
    C21 C2 C3 C32 . . . . -57.7(2) no
    N1 C2 C21 C22 . . . . -36.1(2) no
    N1 C2 C21 C26 . . . . 141.12(18) no
    C3 C2 C21 C22 . . . . 87.3(2) no
    C3 C2 C21 C26 . . . . -95.5(2) no
    C2 C3 C4 O4 . . . . -132.07(17) no
    C2 C3 C4 C5 . . . . 47.7(2) no
    C31 C3 C4 O4 . . . . -11.9(2) no
    C31 C3 C4 C5 . . . . 167.88(17) no
    C32 C3 C4 O4 . . . . 107.97(19) no
    C32 C3 C4 C5 . . . . -72.3(2) no
    O4 C4 C5 C6 . . . . 129.70(19) no
    C3 C4 C5 C6 . . . . -50.1(2) no
    C4 C5 C6 N1 . . . . 53.9(2) no
    C4 C5 C6 C61 . . . . 174.28(16) no
    N1 C6 C61 C62 . . . . 68.3(2) no
    N1 C6 C61 C66 . . . . -108.6(2) no
    C5 C6 C61 C62 . . . . -51.5(2) no
    C5 C6 C61 C66 . . . . 131.6(2) no
    C2 C21 C22 C23 . . . . 178.11(17) no
    C26 C21 C22 C23 . . . . 0.8(3) no
    C2 C21 C26 C25 . . . . -178.05(17) no
    C22 C21 C26 C25 . . . . -0.8(3) no
    C21 C22 C23 C24 . . . . -0.5(3) no
    C22 C23 C24 Cl1 . . . . -179.30(14) no
    C22 C23 C24 C25 . . . . 0.1(3) no
    Cl1 C24 C25 C26 . . . . 179.33(15) no
    C23 C24 C25 C26 . . . . -0.1(3) no
    C24 C25 C26 C21 . . . . 0.4(3) no
    C6 C61 C62 C63 . . . . -176.1(2) no
    C66 C61 C62 C63 . . . . 0.9(3) no
    C6 C61 C66 C65 . . . . 176.77(19) no
    C62 C61 C66 C65 . . . . -0.2(3) no
    C61 C62 C63 C64 . . . . -0.8(3) no
    C62 C63 C64 Cl2 . . . . 179.29(17) no
    C62 C63 C64 C65 . . . . 0.0(3) no
    Cl2 C64 C65 C66 . . . . -178.65(17) no
    C63 C64 C65 C66 . . . . 0.6(3) no
    C64 C65 C66 C61 . . . . -0.5(3) no
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
    N1 H1 O4 4_455 0.853(17) 2.312(17) 3.092(2) 152.3(15) yes
    C23 H23 O4 4_454 0.95 2.56 3.377(2) 144 yes
    C31 H31B Cg1 4_555 0.98 2.96 3.7265(15) 136 yes
