#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:22:37 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266146 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/05/7060526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060526
loop_
_publ_author_name
'Pan, Liu-Na'
'Wang, Qing'
'Sun, Jing'
'Sun, Quan-Shun'
'Yan, Chao-Guo'
_publ_section_title
;
 Molecular diversity of the acid promoted domino reaction of
 3-hydroxy-3-(indol-3-yl)indolin-2-ones and cyclic mercapto-substituted
 β-enamino esters
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8314
_journal_page_last               8320
_journal_paper_doi               10.1039/D1NJ00947H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C35 H29 N3 O3 S'
_chemical_formula_sum            'C35 H29 N3 O3 S'
_chemical_formula_weight         571.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-29 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.612(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3167(10)
_cell_length_b                   13.2208(9)
_cell_length_c                   16.1888(12)
_cell_measurement_reflns_used    6794
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.37
_cell_volume                     3043.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26049
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.369
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5949
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0666P)²+0.6550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3305
_reflns_number_total             5949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00947h2.cif
_cod_data_source_block           3f
_cod_depositor_comments
'Adding full bibliography for 7060515--7060528.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060526
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.01283(19) 0.1913(2) 1.06528(16) 0.0512(7) Uani 1 1 d . U . . .
C2 C 1.0612(2) 0.2461(3) 1.13007(18) 0.0709(9) Uani 1 1 d . U . . .
H2 H 1.1067 0.2928 1.1190 0.085 Uiso 1 1 calc R U . . .
C3 C 1.0417(3) 0.2313(3) 1.2104(2) 0.0916(10) Uani 1 1 d . U . . .
H3 H 1.0742 0.2679 1.2536 0.110 Uiso 1 1 calc R U . . .
C4 C 0.9743(3) 0.1624(4) 1.2271(2) 0.0953(11) Uani 1 1 d . U . . .
H4 H 0.9629 0.1514 1.2818 0.114 Uiso 1 1 calc R U . . .
C5 C 0.9238(2) 0.1100(3) 1.1638(2) 0.0785(9) Uani 1 1 d . U . . .
H5 H 0.8768 0.0654 1.1755 0.094 Uiso 1 1 calc R U . . .
C6 C 0.94295(19) 0.1236(2) 1.08171(17) 0.0546(7) Uani 1 1 d . U . . .
C7 C 0.89615(16) 0.12434(18) 0.91107(15) 0.0374(6) Uani 1 1 d . . . . .
H7 H 0.8895 0.0763 0.8646 0.045 Uiso 1 1 calc R U . . .
C8 C 0.99375(17) 0.16841(18) 0.91189(16) 0.0383(6) Uani 1 1 d . . . . .
C9 C 1.03391(18) 0.17463(19) 0.84015(16) 0.0417(7) Uani 1 1 d . . . . .
H9 H 1.0010 0.1491 0.7918 0.050 Uiso 1 1 calc R U . . .
C10 C 1.12427(18) 0.2186(2) 0.83533(17) 0.0432(7) Uani 1 1 d . . . . .
C11 C 1.2330(2) 0.2751(3) 0.74536(18) 0.0659(9) Uani 1 1 d . . . . .
H11A H 1.2404 0.3321 0.7823 0.099 Uiso 1 1 calc R U . . .
H11B H 1.2298 0.2983 0.6889 0.099 Uiso 1 1 calc R U . . .
H11C H 1.2858 0.2305 0.7570 0.099 Uiso 1 1 calc R U . . .
C12 C 0.80556(17) 0.2723(2) 0.66485(16) 0.0446(7) Uani 1 1 d . . . . .
C13 C 0.8008(2) 0.2508(2) 0.58059(17) 0.0581(8) Uani 1 1 d . . . . .
H13 H 0.7975 0.3022 0.5412 0.070 Uiso 1 1 calc R U . . .
C14 C 0.8011(2) 0.1515(3) 0.55750(19) 0.0720(10) Uani 1 1 d . . . . .
H14 H 0.7984 0.1350 0.5014 0.086 Uiso 1 1 calc R U . . .
C15 C 0.8055(2) 0.0750(2) 0.61624(19) 0.0718(10) Uani 1 1 d . . . . .
H15 H 0.8060 0.0080 0.5987 0.086 Uiso 1 1 calc R U . . .
C16 C 0.8093(2) 0.0956(2) 0.69969(17) 0.0547(8) Uani 1 1 d . . . . .
H16 H 0.8122 0.0431 0.7381 0.066 Uiso 1 1 calc R U . . .
C17 C 0.80883(17) 0.19613(19) 0.72636(15) 0.0396(7) Uani 1 1 d . . . . .
C18 C 0.81175(16) 0.24695(18) 0.80527(15) 0.0365(6) Uani 1 1 d . . . . .
C19 C 0.80942(18) 0.34800(19) 0.78753(16) 0.0442(7) Uani 1 1 d . . . . .
H19 H 0.8103 0.3992 0.8270 0.053 Uiso 1 1 calc R U . . .
C20 C 0.53471(19) 0.1150(2) 1.11290(19) 0.0574(8) Uani 1 1 d . . . . .
H20 H 0.4959 0.1716 1.1084 0.069 Uiso 1 1 calc R U . . .
C21 C 0.5404(2) 0.0558(3) 1.1842(2) 0.0692(9) Uani 1 1 d . . . . .
H21 H 0.5054 0.0728 1.2272 0.083 Uiso 1 1 calc R U . . .
C22 C 0.5976(2) -0.0276(3) 1.1913(2) 0.0691(9) Uani 1 1 d . . . . .
H22 H 0.6017 -0.0673 1.2390 0.083 Uiso 1 1 calc R U . . .
C23 C 0.6485(2) -0.0521(3) 1.1279(2) 0.0691(9) Uani 1 1 d . . . . .
H23 H 0.6876 -0.1085 1.1327 0.083 Uiso 1 1 calc R U . . .
C24 C 0.6425(2) 0.0060(2) 1.0572(2) 0.0588(8) Uani 1 1 d . . . . .
H24 H 0.6771 -0.0120 1.0142 0.071 Uiso 1 1 calc R U . . .
C25 C 0.58602(17) 0.0907(2) 1.04878(17) 0.0447(7) Uani 1 1 d . . . . .
C26 C 0.57942(17) 0.1520(2) 0.96983(17) 0.0488(7) Uani 1 1 d . . . . .
H26A H 0.5508 0.1107 0.9242 0.059 Uiso 1 1 calc R U . . .
H26B H 0.5386 0.2095 0.9753 0.059 Uiso 1 1 calc R U . . .
C27 C 0.72136(17) 0.14206(19) 0.89524(15) 0.0371(6) Uani 1 1 d . . . . .
C28 C 0.81359(16) 0.20190(17) 0.89156(14) 0.0334(6) Uani 1 1 d . . . . .
C29 C 0.80533(17) 0.28105(17) 0.95746(15) 0.0356(6) Uani 1 1 d . . . . .
C30 C 0.86488(18) 0.35937(18) 0.98657(16) 0.0433(7) Uani 1 1 d . . . . .
H30 H 0.9218 0.3682 0.9650 0.052 Uiso 1 1 calc R U . . .
C31 C 0.8400(2) 0.42485(19) 1.04775(16) 0.0492(8) Uani 1 1 d . . . . .
C32 C 0.9055(2) 0.5096(2) 1.0783(2) 0.0742(10) Uani 1 1 d . . . . .
H32A H 0.8788 0.5471 1.1206 0.111 Uiso 1 1 calc R U . . .
H32B H 0.9145 0.5537 1.0328 0.111 Uiso 1 1 calc R U . . .
H32C H 0.9650 0.4819 1.1009 0.111 Uiso 1 1 calc R U . . .
C33 C 0.7549(2) 0.4108(2) 1.07746(17) 0.0561(8) Uani 1 1 d . . . . .
H33 H 0.7380 0.4544 1.1183 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6929(2) 0.3341(2) 1.04919(17) 0.0527(8) Uani 1 1 d . . . . .
H34 H 0.6355 0.3260 1.0701 0.063 Uiso 1 1 calc R U . . .
C35 C 0.72007(18) 0.27063(18) 0.98909(15) 0.0386(6) Uani 1 1 d . . . . .
N1 N 1.03762(14) 0.20406(16) 0.98527(12) 0.0455(6) Uani 1 1 d . . . . .
H1 H 1.0875 0.2393 0.9817 0.055 Uiso 1 1 calc R U . . .
N2 N 0.80566(16) 0.36334(17) 0.70397(14) 0.0519(6) Uani 1 1 d . . . . .
H2A H 0.8037 0.4214 0.6798 0.062 Uiso 1 1 calc R U . . .
N3 N 0.67012(14) 0.18833(15) 0.94969(13) 0.0397(5) Uani 1 1 d . . . . .
O1 O 1.17710(13) 0.25124(15) 0.89385(11) 0.0562(5) Uani 1 1 d . . . . .
O2 O 1.14781(13) 0.22194(16) 0.75724(11) 0.0596(6) Uani 1 1 d . . . . .
O3 O 0.69736(12) 0.06604(13) 0.85542(11) 0.0504(5) Uani 1 1 d . . . . .
S1 S 0.88359(5) 0.04928(6) 1.00295(5) 0.0545(2) Uani 1 1 d . . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.8(3) . . ?
C6 C1 N1 121.4(3) . . ?
C2 C1 N1 118.7(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 S1 121.4(2) . . ?
C5 C6 S1 119.2(3) . . ?
C8 C7 C28 115.07(19) . . ?
C8 C7 S1 112.46(16) . . ?
C28 C7 S1 112.27(17) . . ?
C8 C7 H7 105.3 . . ?
C28 C7 H7 105.3 . . ?
S1 C7 H7 105.3 . . ?
C9 C8 N1 121.8(2) . . ?
C9 C8 C7 119.9(2) . . ?
N1 C8 C7 118.3(2) . . ?
C8 C9 C10 123.2(2) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
O1 C10 O2 121.1(2) . . ?
O1 C10 C9 125.8(3) . . ?
O2 C10 C9 113.0(2) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 129.6(3) . . ?
N2 C12 C17 107.7(2) . . ?
C13 C12 C17 122.7(3) . . ?
C14 C13 C12 117.8(3) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C12 117.5(2) . . ?
C16 C17 C18 135.8(2) . . ?
C12 C17 C18 106.7(2) . . ?
C19 C18 C17 105.8(2) . . ?
C19 C18 C28 125.1(2) . . ?
C17 C18 C28 129.0(2) . . ?
N2 C19 C18 110.6(2) . . ?
N2 C19 H19 124.7 . . ?
C18 C19 H19 124.7 . . ?
C25 C20 C21 120.6(3) . . ?
C25 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 118.2(3) . . ?
C20 C25 C26 121.8(3) . . ?
C24 C25 C26 119.9(3) . . ?
N3 C26 C25 113.4(2) . . ?
N3 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
O3 C27 N3 125.0(2) . . ?
O3 C27 C28 126.2(2) . . ?
N3 C27 C28 108.8(2) . . ?
C29 C28 C18 112.62(19) . . ?
C29 C28 C27 101.0(2) . . ?
C18 C28 C27 108.20(18) . . ?
C29 C28 C7 115.43(18) . . ?
C18 C28 C7 112.0(2) . . ?
C27 C28 C7 106.54(18) . . ?
C35 C29 C30 118.8(2) . . ?
C35 C29 C28 109.7(2) . . ?
C30 C29 C28 131.5(2) . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C33 C31 C30 118.3(3) . . ?
C33 C31 C32 122.0(3) . . ?
C30 C31 C32 119.7(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 C34 122.8(3) . . ?
C31 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C35 C34 C33 117.2(3) . . ?
C35 C34 H34 121.4 . . ?
C33 C34 H34 121.4 . . ?
C34 C35 C29 122.3(2) . . ?
C34 C35 N3 128.3(3) . . ?
C29 C35 N3 109.4(2) . . ?
C8 N1 C1 128.9(2) . . ?
C8 N1 H1 115.5 . . ?
C1 N1 H1 115.5 . . ?
C12 N2 C19 109.2(2) . . ?
C12 N2 H2A 125.4 . . ?
C19 N2 H2A 125.4 . . ?
C27 N3 C35 110.9(2) . . ?
C27 N3 C26 124.0(2) . . ?
C35 N3 C26 124.8(2) . . ?
C10 O2 C11 116.7(2) . . ?
C6 S1 C7 101.80(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.391(4) . ?
C1 C2 1.392(4) . ?
C1 N1 1.392(3) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9300 . ?
C6 S1 1.750(3) . ?
C7 C8 1.513(3) . ?
C7 C28 1.569(3) . ?
C7 S1 1.814(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.356(3) . ?
C8 N1 1.362(3) . ?
C9 C10 1.428(4) . ?
C9 H9 0.9300 . ?
C10 O1 1.221(3) . ?
C10 O2 1.346(3) . ?
C11 O2 1.441(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N2 1.360(3) . ?
C12 C13 1.387(4) . ?
C12 C17 1.413(3) . ?
C13 C14 1.364(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.440(3) . ?
C18 C19 1.366(3) . ?
C18 C28 1.516(3) . ?
C19 N2 1.363(3) . ?
C19 H19 0.9300 . ?
C20 C25 1.377(4) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.507(4) . ?
C26 N3 1.456(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O3 1.222(3) . ?
C27 N3 1.356(3) . ?
C27 C28 1.546(3) . ?
C28 C29 1.509(3) . ?
C29 C35 1.384(3) . ?
C29 C30 1.389(3) . ?
C30 C31 1.392(4) . ?
C30 H30 0.9300 . ?
C31 C33 1.373(4) . ?
C31 C32 1.508(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.390(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(4) . ?
C34 H34 0.9300 . ?
C35 N3 1.413(3) . ?
N1 H1 0.8600 . ?
N2 H2A 0.8600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.86 2.03 2.692(3) 133.4 .
N2 H2A O3 0.86 2.00 2.846(3) 169.6 2_656
