#------------------------------------------------------------------------------
#$Date: 2017-10-13 12:31:46 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/03/2230387.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230387
loop_
_publ_author_name
'Gelbrich, Thomas'
'Haddow, Mairi F.'
'Griesser, Ulrich J.'
_publ_section_title
;
 Gliquidone
;
_journal_coeditor_code           JH2285
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1343
_journal_paper_doi               10.1107/S1600536811016680
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H33 N3 O6 S'
_chemical_formula_sum            'C27 H33 N3 O6 S'
_chemical_formula_weight         527.62
_chemical_name_common            gliquidone
_chemical_name_systematic
;
N-cyclohexylcarbamoyl-4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-
tetrahydroisoquinolin-2-yl)ethyl]benzenesulfonamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1494(4)
_cell_length_b                   10.7253(3)
_cell_length_c                   13.8024(2)
_cell_measurement_reflns_used    16476
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2715.34(10)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al., 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker--Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28737
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.9371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+0.7288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                4361
_reflns_number_total             5325
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jh2285.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230387
_cod_database_fobs_code          2230387
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'
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
S S1 0.372978(18) 0.06096(4) 0.34758(2) 0.02071(11) Uani d . 1 1 . .
O O1 0.44637(5) 0.05111(11) 0.41217(7) 0.0251(2) Uani d . 1 1 . .
O O2 0.35950(6) 0.06083(11) 0.24022(7) 0.0291(3) Uani d . 1 1 . .
O O3 0.26601(6) -0.14284(11) 0.47583(8) 0.0301(3) Uani d . 1 1 . .
O O4 0.04953(6) 0.56657(10) 0.38426(7) 0.0264(3) Uani d . 1 1 . .
O O5 0.19863(6) 0.53754(12) 0.70230(8) 0.0384(3) Uani d . 1 1 . .
O O6 -0.15069(6) 0.85561(11) 0.38996(8) 0.0306(3) Uani d . 1 1 . .
N N1 0.32644(7) -0.05733(12) 0.37222(9) 0.0229(3) Uani d D 1 1 . .
H H1N 0.2868(9) -0.0629(18) 0.3241(13) 0.040(5) Uiso d D 1 1 . .
N N2 0.38277(7) -0.07655(13) 0.54610(9) 0.0251(3) Uani d D 1 1 . .
H H2N 0.4223(8) -0.0513(17) 0.5327(13) 0.031(5) Uiso d D 1 1 . .
N N3 0.12334(6) 0.55263(11) 0.54472(8) 0.0190(3) Uani d . 1 1 . .
C C1 0.33329(7) 0.19457(14) 0.38350(10) 0.0189(3) Uani d . 1 1 . .
C C2 0.36549(8) 0.24940(15) 0.47723(10) 0.0216(3) Uani d . 1 1 . .
H H2 0.4099 0.2175 0.5203 0.027(4) Uiso calc R 1 1 . .
C C3 0.33191(8) 0.35119(15) 0.50681(10) 0.0225(3) Uani d . 1 1 . .
H H3 0.3534 0.3886 0.5709 0.034(5) Uiso calc R 1 1 . .
C C4 0.26712(8) 0.39936(14) 0.44388(11) 0.0217(3) Uani d . 1 1 . .
C C5 0.23624(8) 0.34344(15) 0.35000(11) 0.0244(3) Uani d . 1 1 . .
H H5 0.1922 0.3760 0.3065 0.031(5) Uiso calc R 1 1 . .
C C6 0.26863(8) 0.24152(15) 0.31929(11) 0.0228(3) Uani d . 1 1 . .
H H6 0.2471 0.2040 0.2553 0.031(4) Uiso calc R 1 1 . .
C C7 0.22896(8) 0.50595(15) 0.47875(11) 0.0248(3) Uani d . 1 1 . .
H H7A 0.2106 0.5662 0.4228 0.040(5) Uiso calc R 1 1 . .
H H7B 0.2635 0.5500 0.5358 0.026(4) Uiso calc R 1 1 . .
C C8 0.16539(8) 0.45372(14) 0.51243(11) 0.0215(3) Uani d . 1 1 . .
H H8A 0.1325 0.4065 0.4558 0.026(4) Uiso calc R 1 1 . .
H H8B 0.1845 0.3950 0.5692 0.031(5) Uiso calc R 1 1 . .
C C9 0.06399(7) 0.60349(14) 0.47150(10) 0.0184(3) Uani d . 1 1 . .
C C10 0.02037(7) 0.69887(13) 0.50490(10) 0.0184(3) Uani d . 1 1 . .
C C11 0.04048(8) 0.74227(14) 0.60447(10) 0.0214(3) Uani d . 1 1 . .
C C12 0.10805(8) 0.69515(14) 0.68274(10) 0.0216(3) Uani d . 1 1 . .
C C13 0.14635(8) 0.58977(15) 0.64517(11) 0.0232(3) Uani d . 1 1 . .
C C14 -0.04261(7) 0.74093(14) 0.43406(10) 0.0204(3) Uani d . 1 1 . .
H H14 -0.0546 0.7117 0.3663 0.026(4) Uiso calc R 1 1 . .
C C15 -0.08755(8) 0.82517(15) 0.46246(11) 0.0235(3) Uani d . 1 1 . .
C C16 -0.06813(9) 0.87156(16) 0.56085(11) 0.0301(4) Uani d . 1 1 . .
H H16 -0.0983 0.9310 0.5803 0.038(5) Uiso calc R 1 1 . .
C C17 -0.00459(9) 0.83075(16) 0.63026(11) 0.0290(4) Uani d . 1 1 . .
H H17 0.0086 0.8638 0.6969 0.035(5) Uiso calc R 1 1 . .
C C18 0.16458(9) 0.80078(17) 0.71456(13) 0.0368(4) Uani d . 1 1 . .
H H18A 0.1814 0.8253 0.6566 0.054(6) Uiso calc R 1 1 . .
H H18B 0.2061 0.7716 0.7695 0.044(5) Uiso calc R 1 1 . .
H H18C 0.1421 0.8727 0.7378 0.042(5) Uiso calc R 1 1 . .
C C19 0.08837(9) 0.64511(17) 0.77617(11) 0.0331(4) Uani d . 1 1 . .
H H19A 0.0675 0.7126 0.8069 0.047(6) Uiso calc R 1 1 . .
H H19B 0.1324 0.6133 0.8254 0.039(5) Uiso calc R 1 1 . .
H H19C 0.0526 0.5776 0.7556 0.068(7) Uiso calc R 1 1 . .
C C20 -0.20530(9) 0.91933(18) 0.42316(13) 0.0369(4) Uani d . 1 1 . .
H H20A -0.2180 0.8696 0.4752 0.042(5) Uiso calc R 1 1 . .
H H20B -0.2488 0.9314 0.3657 0.047(6) Uiso calc R 1 1 . .
H H20C -0.1865 1.0006 0.4513 0.039(5) Uiso calc R 1 1 . .
C C21 0.32254(8) -0.09519(14) 0.46937(11) 0.0217(3) Uani d . 1 1 . .
C C22 0.38491(8) -0.09235(15) 0.65249(11) 0.0228(3) Uani d . 1 1 . .
H H22 0.3337 -0.1030 0.6557 0.031(4) Uiso calc R 1 1 . .
C C23 0.42853(9) -0.20722(15) 0.69978(12) 0.0292(4) Uani d . 1 1 . .
H H23A 0.4786 -0.2015 0.6932 0.029(4) Uiso calc R 1 1 . .
H H23B 0.4053 -0.2830 0.6636 0.049(6) Uiso calc R 1 1 . .
C C24 0.43184(9) -0.21684(16) 0.81155(12) 0.0333(4) Uani d . 1 1 . .
H H24A 0.3821 -0.2302 0.8174 0.041(5) Uiso calc R 1 1 . .
H H24B 0.4619 -0.2897 0.8419 0.051(6) Uiso calc R 1 1 . .
C C25 0.46396(9) -0.10010(17) 0.86938(12) 0.0328(4) Uani d . 1 1 . .
H H25A 0.5152 -0.0906 0.8687 0.032(5) Uiso calc R 1 1 . .
H H25B 0.4636 -0.1082 0.9407 0.039(5) Uiso calc R 1 1 . .
C C26 0.42077(9) 0.01468(17) 0.82278(12) 0.0314(4) Uani d . 1 1 . .
H H26A 0.4446 0.0901 0.8588 0.035(5) Uiso calc R 1 1 . .
H H26B 0.3710 0.0096 0.8304 0.039(5) Uiso calc R 1 1 . .
C C27 0.41609(8) 0.02515(15) 0.71081(11) 0.0251(3) Uani d . 1 1 . .
H H27A 0.3849 0.0972 0.6812 0.031(5) Uiso calc R 1 1 . .
H H27B 0.4654 0.0407 0.7039 0.027(4) Uiso calc R 1 1 . .
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'
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
O2 S1 O1 . . 119.79(6) ?
O2 S1 N1 . . 105.48(7) ?
O1 S1 N1 . . 107.90(7) ?
O2 S1 C1 . . 109.21(7) ?
O1 S1 C1 . . 108.07(7) ?
N1 S1 C1 . . 105.49(7) ?
C15 O6 C20 . . 116.95(12) ?
C21 N1 S1 . . 126.46(10) ?
C21 N1 H1N . . 115.9(13) ?
S1 N1 H1N . . 107.8(13) ?
C21 N2 C22 . . 123.02(13) ?
C21 N2 H2N . . 118.8(11) ?
C22 N2 H2N . . 118.1(11) ?
C13 N3 C9 . . 124.75(12) ?
C13 N3 C8 . . 117.64(11) ?
C9 N3 C8 . . 117.60(11) ?
C2 C1 C6 . . 120.89(14) ?
C2 C1 S1 . . 119.59(11) ?
C6 C1 S1 . . 119.48(11) ?
C3 C2 C1 . . 119.12(13) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 120.90(13) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
C3 C4 C5 . . 118.90(14) ?
C3 C4 C7 . . 120.55(13) ?
C5 C4 C7 . . 120.47(13) ?
C6 C5 C4 . . 121.11(13) ?
C6 C5 H5 . . 119.4 ?
C4 C5 H5 . . 119.4 ?
C5 C6 C1 . . 119.07(13) ?
C5 C6 H6 . . 120.5 ?
C1 C6 H6 . . 120.5 ?
C4 C7 C8 . . 108.68(12) ?
C4 C7 H7A . . 110.0 ?
C8 C7 H7A . . 110.0 ?
C4 C7 H7B . . 110.0 ?
C8 C7 H7B . . 110.0 ?
H7A C7 H7B . . 108.3 ?
N3 C8 C7 . . 112.30(12) ?
N3 C8 H8A . . 109.1 ?
C7 C8 H8A . . 109.1 ?
N3 C8 H8B . . 109.1 ?
C7 C8 H8B . . 109.1 ?
H8A C8 H8B . . 107.9 ?
O4 C9 N3 . . 119.59(13) ?
O4 C9 C10 . . 122.97(12) ?
N3 C9 C10 . . 117.42(12) ?
C14 C10 C11 . . 121.46(13) ?
C14 C10 C9 . . 117.34(12) ?
C11 C10 C9 . . 121.18(12) ?
C17 C11 C10 . . 117.50(13) ?
C17 C11 C12 . . 120.60(12) ?
C10 C11 C12 . . 121.90(13) ?
C11 C12 C13 . . 113.74(11) ?
C11 C12 C19 . . 110.43(12) ?
C13 C12 C19 . . 106.57(12) ?
C11 C12 C18 . . 110.13(13) ?
C13 C12 C18 . . 106.03(13) ?
C19 C12 C18 . . 109.78(13) ?
O5 C13 N3 . . 118.75(14) ?
O5 C13 C12 . . 120.60(13) ?
N3 C13 C12 . . 120.63(12) ?
C15 C14 C10 . . 119.86(13) ?
C15 C14 H14 . . 120.1 ?
C10 C14 H14 . . 120.1 ?
O6 C15 C14 . . 116.12(13) ?
O6 C15 C16 . . 124.05(14) ?
C14 C15 C16 . . 119.82(13) ?
C17 C16 C15 . . 119.79(14) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C11 . . 121.52(14) ?
C16 C17 H17 . . 119.2 ?
C11 C17 H17 . . 119.2 ?
C12 C18 H18A . . 109.5 ?
C12 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C12 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C12 C19 H19A . . 109.5 ?
C12 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C12 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O6 C20 H20A . . 109.5 ?
O6 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
O6 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O3 C21 N2 . . 125.76(14) ?
O3 C21 N1 . . 118.35(13) ?
N2 C21 N1 . . 115.88(13) ?
N2 C22 C27 . . 109.13(12) ?
N2 C22 C23 . . 112.08(12) ?
C27 C22 C23 . . 111.03(12) ?
N2 C22 H22 . . 108.2 ?
C27 C22 H22 . . 108.2 ?
C23 C22 H22 . . 108.2 ?
C22 C23 C24 . . 110.18(13) ?
C22 C23 H23A . . 109.6 ?
C24 C23 H23A . . 109.6 ?
C22 C23 H23B . . 109.6 ?
C24 C23 H23B . . 109.6 ?
H23A C23 H23B . . 108.1 ?
C25 C24 C23 . . 111.60(13) ?
C25 C24 H24A . . 109.3 ?
C23 C24 H24A . . 109.3 ?
C25 C24 H24B . . 109.3 ?
C23 C24 H24B . . 109.3 ?
H24A C24 H24B . . 108.0 ?
C24 C25 C26 . . 110.91(13) ?
C24 C25 H25A . . 109.5 ?
C26 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
C26 C25 H25B . . 109.5 ?
H25A C25 H25B . . 108.0 ?
C25 C26 C27 . . 110.78(13) ?
C25 C26 H26A . . 109.5 ?
C27 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
C27 C26 H26B . . 109.5 ?
H26A C26 H26B . . 108.1 ?
C22 C27 C26 . . 112.00(13) ?
C22 C27 H27A . . 109.2 ?
C26 C27 H27A . . 109.2 ?
C22 C27 H27B . . 109.2 ?
C26 C27 H27B . . 109.2 ?
H27A C27 H27B . . 107.9 ?
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
S1 O2 . 1.4293(10) ?
S1 O1 . 1.4357(10) ?
S1 N1 . 1.6413(14) ?
S1 C1 . 1.7588(15) ?
O3 C21 . 1.2234(18) ?
O4 C9 . 1.2213(17) ?
O5 C13 . 1.2184(18) ?
O6 C15 . 1.3692(17) ?
O6 C20 . 1.4305(19) ?
N1 C21 . 1.4233(19) ?
N1 H1N . 0.856(14) ?
N2 C21 . 1.3380(19) ?
N2 C22 . 1.4670(18) ?
N2 H2N . 0.872(14) ?
N3 C13 . 1.3871(18) ?
N3 C9 . 1.3968(18) ?
N3 C8 . 1.4759(18) ?
C1 C2 . 1.393(2) ?
C1 C6 . 1.3935(19) ?
C2 C3 . 1.387(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.393(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.396(2) ?
C4 C7 . 1.508(2) ?
C5 C6 . 1.382(2) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.529(2) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.476(2) ?
C10 C14 . 1.3916(19) ?
C10 C11 . 1.3963(19) ?
C11 C17 . 1.396(2) ?
C11 C12 . 1.5146(19) ?
C12 C13 . 1.517(2) ?
C12 C19 . 1.540(2) ?
C12 C18 . 1.541(2) ?
C14 C15 . 1.380(2) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.393(2) ?
C16 C17 . 1.386(2) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C22 C27 . 1.522(2) ?
C22 C23 . 1.526(2) ?
C22 H22 . 1.0000 ?
C23 C24 . 1.529(2) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 C25 . 1.517(2) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.519(2) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 C27 . 1.526(2) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
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
N1 H1N O5 4_565 0.856(14) 2.029(15) 2.8702(17) 167.3(19)
N2 H2N O1 . 0.872(14) 2.151(16) 2.8404(17) 135.6(15)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 82719
