#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:22:37 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060521.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_7060521
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         'C34 H27 N3 O3 S'
_chemical_formula_sum            'C34 H27 N3 O3 S'
_chemical_formula_weight         557.64
_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                 93.515(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1938(9)
_cell_length_b                   12.7868(8)
_cell_length_c                   15.7009(10)
_cell_measurement_reflns_used    7317
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.46
_cell_volume                     2844.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0568
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26005
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.146
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0124(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0492
_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)+(0.0435P)²+0.8900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3415
_reflns_number_total             5576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00947h2.cif
_cod_data_source_block           3e
_cod_depositor_comments
'Adding full bibliography for 7060515--7060528.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060521
_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   0.958
_shelx_estimated_absorpt_t_max   0.973
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 0.52321(16) 0.2955(2) 1.08252(14) 0.0588(6) Uani 1 1 d . U . . .
C2 C 0.57388(18) 0.2420(3) 1.14746(16) 0.0795(8) Uani 1 1 d . U . . .
H2 H 0.6167 0.1902 1.1343 0.095 Uiso 1 1 calc R U . . .
C3 C 0.5602(2) 0.2664(3) 1.23198(18) 0.0967(9) Uani 1 1 d . U . . .
H3 H 0.5938 0.2307 1.2756 0.116 Uiso 1 1 calc R U . . .
C4 C 0.4975(2) 0.3425(3) 1.25127(19) 0.0976(10) Uani 1 1 d . U . . .
H4 H 0.4903 0.3599 1.3080 0.117 Uiso 1 1 calc R U . . .
C5 C 0.4451(2) 0.3937(3) 1.18782(16) 0.0801(8) Uani 1 1 d . U . . .
H5 H 0.4016 0.4444 1.2018 0.096 Uiso 1 1 calc R U . . .
C6 C 0.45697(17) 0.3699(2) 1.10230(14) 0.0600(6) Uani 1 1 d . U . . .
C7 C 0.40770(14) 0.36692(15) 0.92777(13) 0.0399(5) Uani 1 1 d . . . . .
H7 H 0.4052 0.4184 0.8815 0.048 Uiso 1 1 calc R U . . .
C8 C 0.50360(14) 0.31580(16) 0.92541(13) 0.0410(5) Uani 1 1 d . . . . .
C9 C 0.54465(15) 0.30876(16) 0.84983(13) 0.0432(5) Uani 1 1 d . . . . .
H9 H 0.5140 0.3390 0.8019 0.052 Uiso 1 1 calc R U . . .
C10 C 0.63325(16) 0.25684(17) 0.84026(14) 0.0451(5) Uani 1 1 d . . . . .
C11 C 0.74541(17) 0.2058(2) 0.74265(16) 0.0661(7) Uani 1 1 d . . . . .
H11A H 0.7946 0.2196 0.7859 0.099 Uiso 1 1 calc R U . . .
H11B H 0.7660 0.2262 0.6880 0.099 Uiso 1 1 calc R U . . .
H11C H 0.7309 0.1325 0.7420 0.099 Uiso 1 1 calc R U . . .
C12 C 0.31378(15) 0.22712(18) 0.67174(14) 0.0483(6) Uani 1 1 d . . . . .
C13 C 0.31416(17) 0.2515(2) 0.58556(15) 0.0630(7) Uani 1 1 d . . . . .
H13 H 0.3051 0.1999 0.5441 0.076 Uiso 1 1 calc R U . . .
C14 C 0.32808(19) 0.3529(2) 0.56348(16) 0.0705(8) Uani 1 1 d . . . . .
H14 H 0.3288 0.3711 0.5062 0.085 Uiso 1 1 calc R U . . .
C15 C 0.34128(18) 0.4298(2) 0.62599(15) 0.0645(7) Uani 1 1 d . . . . .
H15 H 0.3514 0.4986 0.6095 0.077 Uiso 1 1 calc R U . . .
C16 C 0.33976(16) 0.40654(18) 0.71143(14) 0.0508(6) Uani 1 1 d . . . . .
H16 H 0.3479 0.4592 0.7521 0.061 Uiso 1 1 calc R U . . .
C17 C 0.32581(14) 0.30302(16) 0.73665(13) 0.0403(5) Uani 1 1 d . . . . .
C18 C 0.32127(14) 0.24762(15) 0.81654(12) 0.0387(5) Uani 1 1 d . . . . .
C19 C 0.30665(15) 0.14526(17) 0.79597(14) 0.0473(6) Uani 1 1 d . . . . .
H19 H 0.3007 0.0916 0.8353 0.057 Uiso 1 1 calc R U . . .
C20 C 0.03388(17) 0.3913(2) 1.13233(16) 0.0651(7) Uani 1 1 d . . . . .
H20 H -0.0029 0.3311 1.1313 0.078 Uiso 1 1 calc R U . . .
C21 C 0.0369(2) 0.4561(3) 1.20332(17) 0.0782(9) Uani 1 1 d . . . . .
H21 H 0.0013 0.4394 1.2493 0.094 Uiso 1 1 calc R U . . .
C22 C 0.0912(2) 0.5438(3) 1.20644(18) 0.0772(9) Uani 1 1 d . . . . .
H22 H 0.0933 0.5867 1.2544 0.093 Uiso 1 1 calc R U . . .
C23 C 0.1426(2) 0.5682(2) 1.13838(19) 0.0778(8) Uani 1 1 d . . . . .
H23 H 0.1799 0.6280 1.1399 0.093 Uiso 1 1 calc R U . . .
C24 C 0.13955(18) 0.5050(2) 1.06799(16) 0.0649(7) Uani 1 1 d . . . . .
H24 H 0.1749 0.5227 1.0222 0.078 Uiso 1 1 calc R U . . .
C25 C 0.08514(15) 0.41569(18) 1.06355(14) 0.0476(6) Uani 1 1 d . . . . .
C26 C 0.08205(15) 0.34911(19) 0.98415(14) 0.0537(6) Uani 1 1 d . . . . .
H26A H 0.0392 0.2911 0.9912 0.064 Uiso 1 1 calc R U . . .
H26B H 0.0571 0.3905 0.9361 0.064 Uiso 1 1 calc R U . . .
C27 C 0.23228(14) 0.35706(16) 0.91206(12) 0.0378(5) Uani 1 1 d . . . . .
C28 C 0.32291(14) 0.29136(15) 0.90649(12) 0.0361(5) Uani 1 1 d . . . . .
C29 C 0.30737(15) 0.20686(16) 0.97193(12) 0.0409(5) Uani 1 1 d . . . . .
C30 C 0.36167(18) 0.12226(17) 0.99875(15) 0.0567(6) Uani 1 1 d . . . . .
H30 H 0.4210 0.1120 0.9782 0.068 Uiso 1 1 calc R U . . .
C31 C 0.3268(2) 0.05285(19) 1.05670(17) 0.0726(8) Uani 1 1 d . . . . .
H31 H 0.3629 -0.0044 1.0752 0.087 Uiso 1 1 calc R U . . .
C32 C 0.2399(3) 0.0679(2) 1.08676(16) 0.0766(9) Uani 1 1 d . . . . .
H32 H 0.2181 0.0208 1.1262 0.092 Uiso 1 1 calc R U . . .
C33 C 0.1828(2) 0.1512(2) 1.06026(14) 0.0631(7) Uani 1 1 d . . . . .
H33 H 0.1232 0.1607 1.0806 0.076 Uiso 1 1 calc R U . . .
C34 C 0.21868(16) 0.21951(16) 1.00237(13) 0.0435(5) Uani 1 1 d . . . . .
N1 N 0.54447(13) 0.27472(16) 0.99821(11) 0.0545(5) Uani 1 1 d . . . . .
H1 H 0.5890 0.2303 0.9918 0.065 Uiso 1 1 calc R U . . .
N2 N 0.30203(14) 0.13247(15) 0.70982(12) 0.0570(5) Uani 1 1 d . . . . .
H2A H 0.2931 0.0740 0.6835 0.068 Uiso 1 1 calc R U . . .
N3 N 0.17418(12) 0.30810(13) 0.96495(10) 0.0415(4) Uani 1 1 d . . . . .
O1 O 0.67964(11) 0.21035(14) 0.89636(10) 0.0646(5) Uani 1 1 d . . . . .
O2 O 0.66200(11) 0.26473(13) 0.76088(9) 0.0577(4) Uani 1 1 d . . . . .
O3 O 0.21448(11) 0.43837(11) 0.87455(9) 0.0526(4) Uani 1 1 d . . . . .
S1 S 0.39191(4) 0.44156(5) 1.02417(4) 0.0593(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 120.0(2) . . ?
C6 C1 N1 122.0(2) . . ?
C2 C1 N1 117.9(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 S1 122.59(18) . . ?
C5 C6 S1 118.1(2) . . ?
C8 C7 C28 114.19(16) . . ?
C8 C7 S1 113.89(14) . . ?
C28 C7 S1 111.74(13) . . ?
C8 C7 H7 105.3 . . ?
C28 C7 H7 105.3 . . ?
S1 C7 H7 105.3 . . ?
N1 C8 C9 121.8(2) . . ?
N1 C8 C7 119.08(18) . . ?
C9 C8 C7 119.05(19) . . ?
C8 C9 C10 123.2(2) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
O1 C10 O2 121.8(2) . . ?
O1 C10 C9 125.8(2) . . ?
O2 C10 C9 112.39(19) . . ?
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 129.3(2) . . ?
N2 C12 C17 107.84(19) . . ?
C13 C12 C17 122.8(2) . . ?
C14 C13 C12 118.1(2) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C12 117.36(19) . . ?
C16 C17 C18 136.37(19) . . ?
C12 C17 C18 106.26(18) . . ?
C19 C18 C17 106.24(18) . . ?
C19 C18 C28 124.65(19) . . ?
C17 C18 C28 128.90(18) . . ?
N2 C19 C18 110.4(2) . . ?
N2 C19 H19 124.8 . . ?
C18 C19 H19 124.8 . . ?
C25 C20 C21 120.2(3) . . ?
C25 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.2(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 121.4(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C24 118.1(2) . . ?
C20 C25 C26 122.1(2) . . ?
C24 C25 C26 119.8(2) . . ?
N3 C26 C25 113.14(18) . . ?
N3 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
N3 C26 H26B 108.9 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
O3 C27 N3 125.11(19) . . ?
O3 C27 C28 126.03(18) . . ?
N3 C27 C28 108.84(17) . . ?
C29 C28 C18 111.92(16) . . ?
C29 C28 C27 101.14(16) . . ?
C18 C28 C27 106.74(16) . . ?
C29 C28 C7 115.95(16) . . ?
C18 C28 C7 113.21(16) . . ?
C27 C28 C7 106.55(15) . . ?
C30 C29 C34 119.3(2) . . ?
C30 C29 C28 131.6(2) . . ?
C34 C29 C28 108.91(18) . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 121.9(2) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 116.9(3) . . ?
C34 C33 H33 121.6 . . ?
C32 C33 H33 121.6 . . ?
C33 C34 C29 122.3(2) . . ?
C33 C34 N3 127.6(2) . . ?
C29 C34 N3 110.14(17) . . ?
C8 N1 C1 128.1(2) . . ?
C8 N1 H1 115.9 . . ?
C1 N1 H1 115.9 . . ?
C19 N2 C12 109.23(17) . . ?
C19 N2 H2A 125.4 . . ?
C12 N2 H2A 125.4 . . ?
C27 N3 C34 110.63(17) . . ?
C27 N3 C26 123.13(18) . . ?
C34 N3 C26 126.05(18) . . ?
C10 O2 C11 116.41(18) . . ?
C6 S1 C7 102.85(11) . . ?
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 1.386(4) . ?
C1 C2 1.391(3) . ?
C1 N1 1.401(3) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9300 . ?
C6 S1 1.749(3) . ?
C7 C8 1.512(3) . ?
C7 C28 1.563(3) . ?
C7 S1 1.815(2) . ?
C7 H7 0.9800 . ?
C8 N1 1.356(3) . ?
C8 C9 1.357(3) . ?
C9 C10 1.438(3) . ?
C9 H9 0.9300 . ?
C10 O1 1.221(2) . ?
C10 O2 1.339(2) . ?
C11 O2 1.447(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N2 1.365(3) . ?
C12 C13 1.389(3) . ?
C12 C17 1.410(3) . ?
C13 C14 1.360(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.445(3) . ?
C18 C19 1.361(3) . ?
C18 C28 1.518(3) . ?
C19 N2 1.360(3) . ?
C19 H19 0.9300 . ?
C20 C25 1.375(3) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.360(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.508(3) . ?
C26 N3 1.458(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O3 1.214(2) . ?
C27 N3 1.359(2) . ?
C27 C28 1.543(3) . ?
C28 C29 1.516(3) . ?
C29 C30 1.379(3) . ?
C29 C34 1.383(3) . ?
C30 C31 1.384(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.361(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.387(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9300 . ?
C34 N3 1.408(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 2.05 2.700(2) 131.8 .
N2 H2A O3 0.86 1.96 2.816(2) 174.6 2_546
