#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:39:49 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/87/4038784.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_4038784
loop_
_publ_author_name
'Sun, Quan-Shun'
'Sun, Jing'
'Pan, Liu-Na'
'Yan, Chao-Guo'
_publ_section_title
;
 Selective Construction of Diverse Polycyclic Spirooxindoles via a
 Three-Component Reaction of Cyclic Mercapto-Substituted β-Enamino
 Esters, Isatins, and Cyclic 1,3-Diketones.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12117
_journal_page_last               12127
_journal_paper_doi               10.1021/acs.joc.0c01290
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C32 H27 F N2 O6 S'
_chemical_formula_sum            'C32 H27 F N2 O6 S'
_chemical_formula_weight         586.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.9752(11)
_cell_angle_beta                 96.6881(12)
_cell_angle_gamma                102.4106(12)
_cell_formula_units_Z            2
_cell_length_a                   8.3862(3)
_cell_length_b                   11.0478(4)
_cell_length_c                   15.4388(6)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.51
_cell_volume                     1384.85(9)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19680
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.507
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0645P)²+0.5078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4384
_reflns_number_total             5422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01290_si_002.cif
_cod_data_source_block           4h
_cod_depositor_comments
'Adding full bibliography for 4038776--4038786.cif.'
_cod_database_code               4038784
_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   0.956
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.8779(2) 0.44836(17) 0.26653(13) 0.0447(5) Uani 1 1 d . . . . .
C2 C 0.8138(3) 0.32486(19) 0.28271(17) 0.0621(6) Uani 1 1 d . . . . .
H2 H 0.7884 0.3053 0.3383 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7876(4) 0.2317(2) 0.2179(2) 0.0821(9) Uani 1 1 d . . . . .
H3 H 0.7444 0.1502 0.2299 0.099 Uiso 1 1 calc R U . . .
C4 C 0.8251(4) 0.2586(2) 0.1353(2) 0.0835(9) Uani 1 1 d . . . . .
H4 H 0.8106 0.1951 0.0920 0.100 Uiso 1 1 calc R U . . .
C5 C 0.8839(3) 0.3794(2) 0.11707(16) 0.0652(6) Uani 1 1 d . . . . .
H5 H 0.9067 0.3976 0.0608 0.078 Uiso 1 1 calc R U . . .
C6 C 0.9101(2) 0.47573(18) 0.18171(13) 0.0469(5) Uani 1 1 d . . . . .
C7 C 0.9598(2) 0.71801(16) 0.24522(11) 0.0354(4) Uani 1 1 d . . . . .
H7 H 1.0399 0.7971 0.2460 0.042 Uiso 1 1 calc R U . . .
C8 C 1.0090(2) 0.65818(16) 0.32977(11) 0.0350(4) Uani 1 1 d . . . . .
C9 C 1.1923(2) 0.65493(19) 0.34069(13) 0.0444(4) Uani 1 1 d . . . . .
H9A H 1.2103 0.5949 0.2976 0.053 Uiso 1 1 calc R U . . .
H9B H 1.2559 0.7358 0.3293 0.053 Uiso 1 1 calc R U . . .
C10 C 1.2538(2) 0.62158(19) 0.43020(14) 0.0466(5) Uani 1 1 d . . . . .
C11 C 1.4832(4) 0.6561(4) 0.5402(2) 0.1075(13) Uani 1 1 d . . . . .
H11A H 1.4650 0.7141 0.5837 0.161 Uiso 1 1 calc R U . . .
H11B H 1.5993 0.6645 0.5393 0.161 Uiso 1 1 calc R U . . .
H11C H 1.4350 0.5731 0.5539 0.161 Uiso 1 1 calc R U . . .
C12 C 0.7441(3) 1.0591(3) -0.11194(17) 0.0758(8) Uani 1 1 d . . . . .
H12A H 0.6775 1.0814 -0.0701 0.114 Uiso 1 1 calc R U . . .
H12B H 0.7192 1.0952 -0.1662 0.114 Uiso 1 1 calc R U . . .
H12C H 0.8584 1.0894 -0.0902 0.114 Uiso 1 1 calc R U . . .
C13 C 0.7091(5) 0.9221(3) -0.12626(16) 0.1036(12) Uani 1 1 d . . . . .
H13A H 0.7710 0.9012 -0.1717 0.124 Uiso 1 1 calc R U . . .
H13B H 0.5931 0.8927 -0.1473 0.124 Uiso 1 1 calc R U . . .
C14 C 0.7506(4) 0.8533(3) -0.04562(16) 0.0796(8) Uani 1 1 d . . . . .
H14A H 0.7368 0.7659 -0.0624 0.095 Uiso 1 1 calc R U . . .
H14B H 0.8650 0.8853 -0.0222 0.095 Uiso 1 1 calc R U . . .
C15 C 0.6434(3) 0.8672(2) 0.02400(13) 0.0547(5) Uani 1 1 d . . . . .
H15A H 0.6606 0.9544 0.0422 0.066 Uiso 1 1 calc R U . . .
H15B H 0.5289 0.8386 -0.0005 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5803(2) 0.68415(18) 0.12057(11) 0.0409(4) Uani 1 1 d . . . . .
C17 C 0.4419(3) 0.6113(2) 0.07171(14) 0.0555(5) Uani 1 1 d . . . . .
H17 H 0.4064 0.6314 0.0158 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3584(3) 0.5085(2) 0.10790(17) 0.0616(6) Uani 1 1 d . . . . .
H18 H 0.2655 0.4575 0.0765 0.074 Uiso 1 1 calc R U . . .
C19 C 0.4128(3) 0.4818(2) 0.19045(16) 0.0561(6) Uani 1 1 d . . . . .
C20 C 0.5517(2) 0.55185(17) 0.24011(13) 0.0443(4) Uani 1 1 d . . . . .
H20 H 0.5854 0.5315 0.2962 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6382(2) 0.65306(16) 0.20316(11) 0.0360(4) Uani 1 1 d . . . . .
C22 C 0.7884(2) 0.75175(15) 0.23992(10) 0.0335(4) Uani 1 1 d . . . . .
C23 C 0.7911(2) 0.84811(17) 0.16863(11) 0.0389(4) Uani 1 1 d . . . . .
C24 C 0.6527(2) 0.88465(18) 0.33081(12) 0.0417(4) Uani 1 1 d . . . . .
C25 C 0.7743(2) 0.80991(16) 0.32753(11) 0.0337(4) Uani 1 1 d . . . . .
C26 C 0.8718(2) 0.79691(15) 0.40084(11) 0.0319(4) Uani 1 1 d . . . . .
C27 C 0.8533(2) 0.85250(16) 0.48416(11) 0.0355(4) Uani 1 1 d . . . . .
C28 C 0.9385(3) 0.8329(2) 0.56393(12) 0.0470(5) Uani 1 1 d . . . . .
H28 H 1.0148 0.7828 0.5655 0.056 Uiso 1 1 calc R U . . .
C29 C 0.9092(3) 0.8879(2) 0.64029(13) 0.0571(6) Uani 1 1 d . . . . .
H29 H 0.9647 0.8738 0.6934 0.068 Uiso 1 1 calc R U . . .
C30 C 0.7980(3) 0.9637(2) 0.63825(13) 0.0567(6) Uani 1 1 d . . . . .
H30 H 0.7798 1.0007 0.6902 0.068 Uiso 1 1 calc R U . . .
C31 C 0.7137(3) 0.9853(2) 0.56071(13) 0.0518(5) Uani 1 1 d . . . . .
H31 H 0.6399 1.0373 0.5595 0.062 Uiso 1 1 calc R U . . .
C32 C 0.7408(2) 0.92791(18) 0.48437(11) 0.0400(4) Uani 1 1 d . . . . .
F1 F 0.32580(18) 0.38213(14) 0.22715(12) 0.0857(5) Uani 1 1 d . . . . .
N1 N 0.89973(19) 0.54003(13) 0.33459(10) 0.0400(4) Uani 1 1 d . . . . .
H1 H 0.8476 0.5254 0.3792 0.048 Uiso 1 1 calc R U . . .
N2 N 0.6762(2) 0.79791(15) 0.10044(9) 0.0437(4) Uani 1 1 d . . . . .
O1 O 1.17779(19) 0.55082(18) 0.47495(12) 0.0790(6) Uani 1 1 d . . . . .
O2 O 1.4077(2) 0.68097(18) 0.45499(11) 0.0780(6) Uani 1 1 d . . . . .
O3 O 0.88485(18) 0.94891(12) 0.17270(9) 0.0507(4) Uani 1 1 d . . . . .
O4 O 0.64813(17) 0.94720(13) 0.40870(8) 0.0489(3) Uani 1 1 d . . . . .
O5 O 0.5560(2) 0.89890(16) 0.26999(9) 0.0625(4) Uani 1 1 d . . . . .
O6 O 0.99320(15) 0.73385(11) 0.40491(7) 0.0370(3) Uani 1 1 d . . . . .
S1 S 0.98827(7) 0.62708(5) 0.15130(3) 0.04985(17) 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'
F F 0.0171 0.0103 '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
C2 C1 C6 118.26(19) . . ?
C2 C1 N1 118.87(19) . . ?
C6 C1 N1 122.80(17) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 S1 117.11(18) . . ?
C1 C6 S1 123.34(15) . . ?
C8 C7 C22 114.18(14) . . ?
C8 C7 S1 110.32(11) . . ?
C22 C7 S1 114.28(12) . . ?
C8 C7 H7 105.7 . . ?
C22 C7 H7 105.7 . . ?
S1 C7 H7 105.7 . . ?
N1 C8 O6 106.33(13) . . ?
N1 C8 C9 114.48(15) . . ?
O6 C8 C9 103.68(14) . . ?
N1 C8 C7 110.28(14) . . ?
O6 C8 C7 110.28(13) . . ?
C9 C8 C7 111.44(14) . . ?
C10 C9 C8 113.24(15) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O1 C10 O2 122.44(19) . . ?
O1 C10 C9 126.16(19) . . ?
O2 C10 C9 111.39(17) . . ?
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 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12 C13 C14 114.8(2) . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C13 112.0(3) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N2 C15 C14 113.02(19) . . ?
N2 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
N2 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C21 121.58(19) . . ?
C17 C16 N2 128.29(18) . . ?
C21 C16 N2 110.04(16) . . ?
C18 C17 C16 118.3(2) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
F1 C19 C18 119.2(2) . . ?
F1 C19 C20 117.5(2) . . ?
C18 C19 C20 123.3(2) . . ?
C21 C20 C19 117.28(19) . . ?
C21 C20 H20 121.4 . . ?
C19 C20 H20 121.4 . . ?
C20 C21 C16 119.86(17) . . ?
C20 C21 C22 131.12(16) . . ?
C16 C21 C22 108.79(15) . . ?
C25 C22 C21 113.76(14) . . ?
C25 C22 C7 107.83(14) . . ?
C21 C22 C7 118.14(14) . . ?
C25 C22 C23 110.69(13) . . ?
C21 C22 C23 101.05(14) . . ?
C7 C22 C23 104.69(14) . . ?
O3 C23 N2 126.25(17) . . ?
O3 C23 C22 125.29(17) . . ?
N2 C23 C22 108.41(15) . . ?
O5 C24 O4 116.63(16) . . ?
O5 C24 C25 125.28(17) . . ?
O4 C24 C25 118.07(15) . . ?
C26 C25 C24 119.96(15) . . ?
C26 C25 C22 122.62(15) . . ?
C24 C25 C22 117.41(14) . . ?
C25 C26 O6 125.09(15) . . ?
C25 C26 C27 121.17(15) . . ?
O6 C26 C27 113.74(14) . . ?
C32 C27 C28 118.44(16) . . ?
C32 C27 C26 117.30(15) . . ?
C28 C27 C26 124.25(16) . . ?
C29 C28 C27 119.88(19) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.32(19) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.94(18) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 118.6(2) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
O4 C32 C31 116.74(17) . . ?
O4 C32 C27 121.45(15) . . ?
C31 C32 C27 121.80(18) . . ?
C1 N1 C8 120.00(15) . . ?
C1 N1 H1 120.0 . . ?
C8 N1 H1 120.0 . . ?
C23 N2 C16 111.08(14) . . ?
C23 N2 C15 121.96(17) . . ?
C16 N2 C15 126.14(17) . . ?
C10 O2 C11 117.09(18) . . ?
C24 O4 C32 121.51(14) . . ?
C26 O6 C8 119.50(13) . . ?
C6 S1 C7 100.81(9) . . ?
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 C2 1.397(3) . ?
C1 C6 1.398(3) . ?
C1 N1 1.402(2) . ?
C2 C3 1.374(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9300 . ?
C6 S1 1.761(2) . ?
C7 C8 1.537(2) . ?
C7 C22 1.555(2) . ?
C7 S1 1.8031(17) . ?
C7 H7 0.9800 . ?
C8 N1 1.434(2) . ?
C8 O6 1.442(2) . ?
C8 C9 1.535(2) . ?
C9 C10 1.504(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O1 1.192(2) . ?
C10 O2 1.322(2) . ?
C11 O2 1.454(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.481(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.525(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.504(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N2 1.460(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.384(3) . ?
C16 C21 1.392(2) . ?
C16 N2 1.405(2) . ?
C17 C18 1.373(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(3) . ?
C18 H18 0.9300 . ?
C19 F1 1.363(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.376(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.516(2) . ?
C22 C25 1.505(2) . ?
C22 C23 1.556(2) . ?
C23 O3 1.212(2) . ?
C23 N2 1.356(2) . ?
C24 O5 1.205(2) . ?
C24 O4 1.375(2) . ?
C24 C25 1.447(2) . ?
C25 C26 1.348(2) . ?
C26 O6 1.349(2) . ?
C26 C27 1.445(2) . ?
C27 C32 1.386(3) . ?
C27 C28 1.398(3) . ?
C28 C29 1.379(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9300 . ?
C32 O4 1.375(2) . ?
N1 H1 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 2.45 3.232(2) 152.0 2_766
