##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2004-09-30
_journal_date_accepted     2004-10-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue     11
_journal_page_first     o1992
_journal_page_last     o1994
_journal_paper_category     EO
_publ_contact_author_name     'Daqing Shi'
_publ_contact_author_address
;
Department of Chemistry
Xuzhou Normal University
Xuzhou 221116
People's Republic of China
;
_publ_contact_author_email     dqshi@263.net
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
3-(4-Bromophenyl)-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-one
;
loop_
    _publ_author_name
    _publ_author_address
    'Daqing Shi'
;
Department of Chemistry
Xuzhou Normal University
Xuzhou 221116
People's Republic of China
and
The Key Laboratory of Biotechnology for Medical
Plants of Jiangsu Province
Xuzhou 221116
People's Republic of China
;
    'Zhengyi Li'
;
Department of Chemistry
Xuzhou Normal University
Xuzhou 221116
People's Republic of China
;
    'Chunling Shi'
;
Department of Chemistry
Xuzhou Normal University
Xuzhou 221116
People's Republic of China
;
    'Qiya Zhuang'
;
Department of Chemistry
Xuzhou Normal University
Xuzhou 221116
People's Republic of China
;
    'Yong Zhang'
;
School of Chemistry and Chemical Engineering
Suzhou University
Suzhou 215006
People's Republic of China
;
data_I
_chemical_name_systematic
;
3-(4-Bromophenyl)-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H15 Br N2 O'
_chemical_formula_sum     'C16 H15 Br N2 O'
_chemical_formula_iupac     'C16 H15 Br N2 O'
_chemical_formula_weight     331.21
_chemical_melting_point     '537-538'
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-p 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.8865(6)
_cell_length_b     9.9508(6)
_cell_length_c     11.6702(8)
_cell_angle_alpha     65.397(4)
_cell_angle_beta     88.452(6)
_cell_angle_gamma     86.194(6)
_cell_volume     725.51(9)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2946
_cell_measurement_theta_min     3.5
_cell_measurement_theta_max     25.3
_cell_measurement_temperature     193(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.516
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     336
_exptl_absorpt_coefficient_mu     2.830
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min     0.3319
_exptl_absorpt_correction_T_max     0.6602
_exptl_special_details
;
;
_diffrn_ambient_temperature     193(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Mercury'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     7.31
_diffrn_reflns_number     7155
_diffrn_reflns_av_R_equivalents     0.0260
_diffrn_reflns_av_sigmaI/netI     0.0313
_diffrn_reflns_theta_min     3.52
_diffrn_reflns_theta_max     25.35
_diffrn_reflns_theta_full     25.35
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     14
_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 > 2sigma(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     2623
_reflns_number_gt     2325
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0312
_refine_ls_R_factor_gt     0.0274
_refine_ls_wR_factor_gt     0.0667
_refine_ls_wR_factor_ref     0.0685
_refine_ls_goodness_of_fit_ref     1.033
_refine_ls_restrained_S_all     1.033
_refine_ls_number_reflns     2623
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0402P)²] 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     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.360
_refine_diff_density_min     -0.500
_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'
    'Br' 'Br' -0.2901 2.4595
                         '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     'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement     'CrystalClear'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2003)'
_computing_structure_solution     'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXTL'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material     'SHELXTL'
loop_
    _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
    _atom_site_type_symbol
    Br1 -0.32962(3) -0.18161(2) 1.02521(2) 0.03688(11) Uani d . 1 . . Br
    O1 -0.16653(19) 0.28373(17) 0.45556(14) 0.0312(4) Uani d . 1 . . O
    N1 0.1215(2) 0.19553(18) 0.55721(15) 0.0204(4) Uani d . 1 . . N
    N2 0.4172(3) 0.2491(2) 0.44279(18) 0.0273(4) Uani d . 1 . . N
    C1 0.0132(3) 0.2848(2) 0.45484(19) 0.0205(4) Uani d . 1 . . C
    C2 0.3339(3) 0.2146(2) 0.56747(19) 0.0242(5) Uani d . 1 . . C
    C3 0.3246(3) 0.3513(2) 0.3383(2) 0.0228(4) Uani d . 1 . . C
    C4 0.4222(3) 0.4264(3) 0.2243(2) 0.0316(5) Uani d . 1 . . C
    H4 0.5591 0.4102 0.2196 0.038 Uiso calc R 1 . . H
    C5 0.3210(3) 0.5230(3) 0.1196(2) 0.0335(5) Uani d . 1 . . C
    H5 0.3894 0.5732 0.0433 0.040 Uiso calc R 1 . . H
    C6 0.1204(3) 0.5491(2) 0.1227(2) 0.0305(5) Uani d . 1 . . C
    H6 0.0520 0.6169 0.0498 0.037 Uiso calc R 1 . . H
    C7 0.0230(3) 0.4746(2) 0.2335(2) 0.0254(5) Uani d . 1 . . C
    H7 -0.1142 0.4909 0.2367 0.030 Uiso calc R 1 . . H
    C8 0.1217(3) 0.3761(2) 0.34075(19) 0.0209(4) Uani d . 1 . . C
    C9 0.0184(3) 0.1062(2) 0.66984(19) 0.0211(4) Uani d . 1 . . C
    C10 -0.0021(3) -0.0420(2) 0.6987(2) 0.0255(5) Uani d . 1 . . C
    H10 0.0534 -0.0844 0.6450 0.031 Uiso calc R 1 . . H
    C11 -0.1030(3) -0.1284(2) 0.8054(2) 0.0269(5) Uani d . 1 . . C
    H11 -0.1175 -0.2301 0.8254 0.032 Uiso calc R 1 . . H
    C12 -0.1826(3) -0.0645(2) 0.88246(19) 0.0242(4) Uani d . 1 . . C
    C13 -0.1625(3) 0.0825(2) 0.8558(2) 0.0274(5) Uani d . 1 . . C
    H13 -0.2163 0.1242 0.9104 0.033 Uiso calc R 1 . . H
    C14 -0.0627(3) 0.1683(2) 0.7480(2) 0.0257(5) Uani d . 1 . . C
    H14 -0.0498 0.2702 0.7276 0.031 Uiso calc R 1 . . H
    C15 0.4351(3) 0.0722(3) 0.6580(2) 0.0349(5) Uani d . 1 . . C
    H15A 0.4094 -0.0080 0.6335 0.052 Uiso calc R 1 . . H
    H15B 0.3861 0.0483 0.7435 0.052 Uiso calc R 1 . . H
    H15C 0.5756 0.0836 0.6558 0.052 Uiso calc R 1 . . H
    C16 0.3563(3) 0.3399(3) 0.6087(2) 0.0318(5) Uani d . 1 . . C
    H16A 0.4948 0.3531 0.6146 0.048 Uiso calc R 1 . . H
    H16B 0.2947 0.3150 0.6911 0.048 Uiso calc R 1 . . H
    H16C 0.2936 0.4319 0.5467 0.048 Uiso calc R 1 . . H
    H2 0.525(4) 0.253(3) 0.443(2) 0.030(7) Uiso d . 1 . . H
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
    Br1 0.03586(16) 0.03531(16) 0.02981(16) -0.00680(11) 0.01102(11)
                                                                    -0.00393(11)
    O1 0.0149(7) 0.0383(9) 0.0335(9) -0.0022(6) 0.0017(6) -0.0081(7)
    N1 0.0151(8) 0.0226(9) 0.0226(9) -0.0037(7) 0.0024(7) -0.0082(7)
    N2 0.0118(9) 0.0415(11) 0.0293(11) -0.0020(8) 0.0028(8) -0.0156(9)
    C1 0.0184(10) 0.0197(10) 0.0253(11) -0.0023(8) 0.0024(9) -0.0113(9)
    C2 0.0162(10) 0.0308(12) 0.0252(11) -0.0055(9) 0.0012(9) -0.0106(9)
    C3 0.0199(10) 0.0265(11) 0.0260(11) -0.0050(9) 0.0032(9) -0.0146(9)
    C4 0.0220(11) 0.0437(14) 0.0316(13) -0.0099(10) 0.0089(10) -0.0176(11)
    C5 0.0397(13) 0.0358(13) 0.0267(12) -0.0150(11) 0.0123(10) -0.0136(10)
    C6 0.0409(13) 0.0238(11) 0.0253(12) -0.0026(10) 0.0014(10) -0.0086(9)
    C7 0.0240(10) 0.0233(11) 0.0300(12) -0.0011(9) 0.0015(9) -0.0125(9)
    C8 0.0203(10) 0.0211(10) 0.0241(11) -0.0034(8) 0.0025(9) -0.0121(9)
    C9 0.0183(10) 0.0226(11) 0.0219(11) -0.0033(8) 0.0014(8) -0.0085(9)
    C10 0.0286(11) 0.0243(11) 0.0268(12) -0.0028(9) 0.0023(9) -0.0138(9)
    C11 0.0324(11) 0.0188(10) 0.0273(12) -0.0037(9) -0.0011(9) -0.0071(9)
    C12 0.0201(10) 0.0267(11) 0.0217(11) -0.0026(9) 0.0002(9) -0.0058(9)
    C13 0.0260(11) 0.0301(12) 0.0298(12) -0.0037(9) 0.0054(9) -0.0161(10)
    C14 0.0254(11) 0.0216(11) 0.0334(12) -0.0057(9) 0.0044(9) -0.0142(9)
    C15 0.0224(11) 0.0397(14) 0.0365(14) 0.0011(10) -0.0039(10) -0.0101(11)
    C16 0.0285(11) 0.0393(13) 0.0312(13) -0.0131(10) 0.0039(10) -0.0170(11)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    Br1 C12 . 1.899(2) ?
    O1 C1 . 1.238(2) y
    N1 C1 . 1.360(3) y
    N1 C9 . 1.443(2) y
    N1 C2 . 1.502(2) y
    N2 C3 . 1.361(3) y
    N2 C2 . 1.459(3) y
    N2 H2 . 0.75(2) ?
    C1 C8 . 1.478(3) ?
    C2 C15 . 1.508(3) ?
    C2 C16 . 1.529(3) ?
    C3 C8 . 1.404(3) ?
    C3 C4 . 1.404(3) ?
    C4 C5 . 1.372(3) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.391(3) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.376(3) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.388(3) ?
    C7 H7 . 0.9500 ?
    C9 C10 . 1.386(3) ?
    C9 C14 . 1.386(3) ?
    C10 C11 . 1.384(3) ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.386(3) ?
    C11 H11 . 0.9500 ?
    C12 C13 . 1.378(3) ?
    C13 C14 . 1.386(3) ?
    C13 H13 . 0.9500 ?
    C14 H14 . 0.9500 ?
    C15 H15A . 0.9800 ?
    C15 H15B . 0.9800 ?
    C15 H15C . 0.9800 ?
    C16 H16A . 0.9800 ?
    C16 H16B . 0.9800 ?
    C16 H16C . 0.9800 ?
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
    C1 N1 C9 . . 117.44(15) y
    C1 N1 C2 . . 122.19(15) y
    C9 N1 C2 . . 118.55(16) y
    C3 N2 C2 . . 120.15(17) y
    C3 N2 H2 . . 115.3(19) ?
    C2 N2 H2 . . 111.2(19) ?
    O1 C1 N1 . . 121.48(18) y
    O1 C1 C8 . . 121.87(18) y
    N1 C1 C8 . . 116.55(16) y
    N2 C2 N1 . . 106.34(16) y
    N2 C2 C15 . . 107.53(17) no
    N1 C2 C15 . . 110.81(16) no
    N2 C2 C16 . . 111.52(17) no
    N1 C2 C16 . . 109.40(16) no
    C15 C2 C16 . . 111.12(19) ?
    N2 C3 C8 . . 119.28(18) ?
    N2 C3 C4 . . 122.48(19) ?
    C8 C3 C4 . . 118.1(2) ?
    C5 C4 C3 . . 120.4(2) ?
    C5 C4 H4 . . 119.8 ?
    C3 C4 H4 . . 119.8 ?
    C4 C5 C6 . . 121.5(2) ?
    C4 C5 H5 . . 119.3 ?
    C6 C5 H5 . . 119.3 ?
    C7 C6 C5 . . 118.6(2) ?
    C7 C6 H6 . . 120.7 ?
    C5 C6 H6 . . 120.7 ?
    C6 C7 C8 . . 121.11(19) ?
    C6 C7 H7 . . 119.4 ?
    C8 C7 H7 . . 119.4 ?
    C7 C8 C3 . . 120.33(18) ?
    C7 C8 C1 . . 120.44(17) ?
    C3 C8 C1 . . 118.95(18) ?
    C10 C9 C14 . . 119.94(18) ?
    C10 C9 N1 . . 119.61(17) ?
    C14 C9 N1 . . 120.44(17) ?
    C11 C10 C9 . . 120.26(18) ?
    C11 C10 H10 . . 119.9 ?
    C9 C10 H10 . . 119.9 ?
    C10 C11 C12 . . 118.95(19) ?
    C10 C11 H11 . . 120.5 ?
    C12 C11 H11 . . 120.5 ?
    C13 C12 C11 . . 121.61(19) ?
    C13 C12 Br1 . . 119.58(16) ?
    C11 C12 Br1 . . 118.78(15) ?
    C12 C13 C14 . . 118.92(19) ?
    C12 C13 H13 . . 120.5 ?
    C14 C13 H13 . . 120.5 ?
    C13 C14 C9 . . 120.32(19) ?
    C13 C14 H14 . . 119.8 ?
    C9 C14 H14 . . 119.8 ?
    C2 C15 H15A . . 109.5 ?
    C2 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C2 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C2 C16 H16A . . 109.5 ?
    C2 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    C2 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
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
    C9 N1 C1 O1 . . . . -3.9(3) y
    C2 N1 C1 O1 . . . . -168.31(18) y
    C9 N1 C1 C8 . . . . 179.59(16) y
    C2 N1 C1 C8 . . . . 15.2(3) y
    C3 N2 C2 N1 . . . . 46.0(2) y
    C3 N2 C2 C15 . . . . 164.70(18) ?
    C3 N2 C2 C16 . . . . -73.2(2) ?
    C1 N1 C2 N2 . . . . -40.1(2) y
    C9 N1 C2 N2 . . . . 155.65(16) y
    C1 N1 C2 C15 . . . . -156.71(18) ?
    C9 N1 C2 C15 . . . . 39.1(2) ?
    C1 N1 C2 C16 . . . . 80.4(2) no
    C9 N1 C2 C16 . . . . -83.8(2) no
    C2 N2 C3 C8 . . . . -27.3(3) y
    C2 N2 C3 C4 . . . . 157.40(19) y
    N2 C3 C4 C5 . . . . 176.6(2) ?
    C8 C3 C4 C5 . . . . 1.3(3) ?
    C3 C4 C5 C6 . . . . -0.3(3) ?
    C4 C5 C6 C7 . . . . -0.6(3) ?
    C5 C6 C7 C8 . . . . 0.5(3) ?
    C6 C7 C8 C3 . . . . 0.5(3) ?
    C6 C7 C8 C1 . . . . -173.26(18) ?
    N2 C3 C8 C7 . . . . -176.89(18) ?
    C4 C3 C8 C7 . . . . -1.4(3) ?
    N2 C3 C8 C1 . . . . -3.0(3) ?
    C4 C3 C8 C1 . . . . 172.51(18) ?
    O1 C1 C8 C7 . . . . 6.1(3) ?
    N1 C1 C8 C7 . . . . -177.48(17) ?
    O1 C1 C8 C3 . . . . -167.82(19) ?
    N1 C1 C8 C3 . . . . 8.6(3) ?
    C1 N1 C9 C10 . . . . 100.2(2) ?
    C2 N1 C9 C10 . . . . -94.9(2) ?
    C1 N1 C9 C14 . . . . -78.7(2) ?
    C2 N1 C9 C14 . . . . 86.2(2) ?
    C14 C9 C10 C11 . . . . -0.1(3) ?
    N1 C9 C10 C11 . . . . -179.04(19) ?
    C9 C10 C11 C12 . . . . 0.0(3) ?
    C10 C11 C12 C13 . . . . -0.4(3) ?
    C10 C11 C12 Br1 . . . . 177.58(16) ?
    C11 C12 C13 C14 . . . . 1.0(3) ?
    Br1 C12 C13 C14 . . . . -176.97(16) ?
    C12 C13 C14 C9 . . . . -1.2(3) ?
    C10 C9 C14 C13 . . . . 0.7(3) ?
    N1 C9 C14 C13 . . . . 179.64(19) ?
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
    C16 H16B Br1 2_557 0.98 3.02 3.894(2) 149
    N2 H2 O1 1_655 0.75(2) 2.18(3) 2.925(2) 173(2)
