# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof. Dr. Takeshi Hanamoto'
_publ_contact_author_address     
;
Department of Chemistry and Applied Chemistry,
Saga University
Honjyo-machi 1,
Saga 840-8502, Japan
;
_publ_contact_author_email       hanamoto@cc.saga-u.ac.jp
_publ_contact_author_phone       +81-952-28-8704
_publ_contact_author_fax         +81-952-28-8548
loop_
_publ_author_name
_publ_author_address
T.Hanamoto
;
Department of Chemistry and Applied Chemistry,
Saga University
Honjyo-machi 1
Saga 840-8502, Japan
;
Y.Koga
;
Department of Chemistry and Applied Chemistry,
Saga University
Honjyo-machi 1
Saga 840-8502, Japan
;
E.Kido
;
Department of Chemistry and Applied Chemistry,
Saga University
Honjyo-machi 1
Saga 840-8502, Japan
;
T.Kawanami
;
Institute for Materials Chemistry and Engineering (IMCE)
Kyushu University
Hakozaki, Higashi-ku
Fukuoka 812-8581
Japan
;
H.Furuno
;
Institute for Materials Chemistry and Engineering (IMCE)
Kyushu University
Hakozaki, Higashi-ku
Fukuoka 812-8581
Japan
;
J.Inanaga
;
Institute for Materials Chemistry and Engineering (IMCE)
Kyushu University
Hakozaki, Higashi-ku
Fukuoka 812-8581
Japan
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 258756'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H9 F N2 O, H2 O'
_chemical_formula_sum            'C11 H11 F N2 O2'
_chemical_formula_weight         222.22

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.329(15)
_cell_length_b                   11.137(17)
_cell_length_c                   11.87(3)
_cell_angle_alpha                76.62(7)
_cell_angle_beta                 73.46(7)
_cell_angle_gamma                82.32(7)
_cell_volume                     1024(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8613
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.9457
_exptl_absorpt_correction_T_max  0.9888

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK$B!o(Ba
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       $B!o(Bw
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11589
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4612
_reflns_number_gt                3162
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[$B!o(Bs^2^(Fo^2^)+(0.1138P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4612
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2160
_refine_ls_wR_factor_gt          0.1947
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.51349(18) 0.68539(12) -0.20454(13) 0.0365(4) Uani 1 1 d . . .
F2 F 0.80683(19) 0.37222(12) 0.73315(13) 0.0418(4) Uani 1 1 d . . .
O1 O 0.0305(2) 1.20283(14) 0.13318(16) 0.0371(4) Uani 1 1 d . . .
O2 O 1.4205(2) -0.07897(15) 0.37118(17) 0.0434(5) Uani 1 1 d . . .
O3 O 0.8876(3) 0.43665(17) 0.1744(2) 0.0412(5) Uani 1 1 d . . .
O4 O 0.6126(3) 0.71057(17) 0.3014(2) 0.0409(5) Uani 1 1 d . . .
N2 N 0.6905(2) 0.57939(16) 0.03500(19) 0.0320(5) Uani 1 1 d . . .
H9 H 0.7534 0.5301 0.0746 0.038 Uiso 1 1 calc R . .
N1 N 0.5940(2) 0.67703(16) 0.07296(19) 0.0312(5) Uani 1 1 d . . .
N3 N 0.8411(3) 0.43811(16) 0.42313(19) 0.0328(5) Uani 1 1 d . . .
N4 N 0.7289(3) 0.52818(17) 0.46334(19) 0.0348(5) Uani 1 1 d . . .
H20 H 0.6825 0.5856 0.4181 0.042 Uiso 1 1 calc R . .
C1 C 0.0758(3) 1.17369(19) 0.0345(2) 0.0301(5) Uani 1 1 d . . .
C2 C 0.1889(3) 1.06029(18) 0.0183(2) 0.0277(5) Uani 1 1 d . . .
C3 C 0.2448(3) 0.9915(2) 0.1157(2) 0.0297(5) Uani 1 1 d . . .
H4 H 0.2105 1.0173 0.1886 0.036 Uiso 1 1 calc R . .
C4 C 0.3505(3) 0.88532(19) 0.1056(2) 0.0290(5) Uani 1 1 d . . .
H5 H 0.3869 0.8408 0.1715 0.035 Uiso 1 1 calc R . .
C5 C 0.4031(3) 0.84443(19) -0.0026(2) 0.0280(5) Uani 1 1 d . . .
C6 C 0.3477(3) 0.91329(19) -0.1004(2) 0.0298(5) Uani 1 1 d . . .
H6 H 0.3822 0.8875 -0.1733 0.036 Uiso 1 1 calc R . .
C7 C 0.2419(3) 1.0198(2) -0.0903(2) 0.0303(5) Uani 1 1 d . . .
H7 H 0.2060 1.0646 -0.1564 0.036 Uiso 1 1 calc R . .
C8 C 0.5165(3) 0.73171(19) -0.0131(2) 0.0287(5) Uani 1 1 d . . .
C9 C 0.5661(3) 0.66403(19) -0.1043(2) 0.0302(5) Uani 1 1 d . . .
C10 C 0.6768(3) 0.5683(2) -0.0719(2) 0.0323(5) Uani 1 1 d . . .
H8 H 0.7311 0.5081 -0.1153 0.039 Uiso 1 1 calc R . .
C21 C 0.6989(3) 0.5174(2) 0.5817(2) 0.0337(6) Uani 1 1 d . . .
H19 H 0.6263 0.5686 0.6286 0.040 Uiso 1 1 calc R . .
C20 C 0.7965(3) 0.41561(19) 0.6202(2) 0.0310(5) Uani 1 1 d . . .
C19 C 0.8840(3) 0.36702(19) 0.5199(2) 0.0280(5) Uani 1 1 d . . .
C16 C 1.0017(3) 0.25669(19) 0.5092(2) 0.0276(5) Uani 1 1 d . . .
C17 C 1.0126(3) 0.1667(2) 0.6105(2) 0.0321(5) Uani 1 1 d . . .
H17 H 0.9481 0.1780 0.6859 0.039 Uiso 1 1 calc R . .
C18 C 1.1193(3) 0.0599(2) 0.6000(2) 0.0329(5) Uani 1 1 d . . .
H18 H 1.1236 -0.0005 0.6681 0.040 Uiso 1 1 calc R . .
C13 C 1.2191(3) 0.04335(19) 0.4885(2) 0.0292(5) Uani 1 1 d . . .
C14 C 1.2111(3) 0.1346(2) 0.3871(2) 0.0312(5) Uani 1 1 d . . .
H15 H 1.2787 0.1246 0.3122 0.037 Uiso 1 1 calc R . .
C15 C 1.1035(3) 0.2401(2) 0.3971(2) 0.0301(5) Uani 1 1 d . . .
H16 H 1.0990 0.3002 0.3288 0.036 Uiso 1 1 calc R . .
C12 C 1.3345(3) -0.0697(2) 0.4715(2) 0.0312(5) Uani 1 1 d . . .
C11 C 0.0152(3) 1.2501(2) -0.0697(2) 0.0330(5) Uani 1 1 d . . .
H2 H -0.0586 1.2040 -0.0897 0.049 Uiso 1 1 calc R . .
H3 H 0.1097 1.2701 -0.1377 0.049 Uiso 1 1 calc R . .
H1 H -0.0440 1.3251 -0.0483 0.049 Uiso 1 1 calc R . .
C22 C 1.3462(3) -0.1702(2) 0.5781(2) 0.0346(6) Uani 1 1 d . . .
H12 H 1.4015 -0.2438 0.5513 0.052 Uiso 1 1 calc R . .
H13 H 1.2354 -0.1870 0.6280 0.052 Uiso 1 1 calc R . .
H14 H 1.4092 -0.1440 0.6233 0.052 Uiso 1 1 calc R . .
H22 H 0.923(3) 0.367(3) 0.166(3) 0.043(8) Uiso 1 1 d . . .
H21 H 0.886(4) 0.431(3) 0.239(4) 0.054(11) Uiso 1 1 d . . .
H10 H 0.551(4) 0.777(3) 0.324(3) 0.057(9) Uiso 1 1 d . . .
H11 H 0.602(4) 0.710(3) 0.246(3) 0.048(11) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0492(9) 0.0373(7) 0.0247(8) -0.0095(6) -0.0135(6) 0.0049(5)
F2 0.0599(10) 0.0418(8) 0.0224(8) -0.0095(6) -0.0128(7) 0.0098(6)
O1 0.0471(11) 0.0354(9) 0.0285(11) -0.0109(7) -0.0104(8) 0.0072(7)
O2 0.0554(12) 0.0405(10) 0.0296(11) -0.0098(7) -0.0094(9) 0.0136(7)
O3 0.0580(12) 0.0361(10) 0.0312(12) -0.0128(8) -0.0160(9) 0.0110(7)
O4 0.0532(12) 0.0397(10) 0.0307(12) -0.0119(8) -0.0146(10) 0.0101(7)
N2 0.0369(11) 0.0295(10) 0.0293(12) -0.0089(8) -0.0095(9) 0.0061(7)
N1 0.0363(11) 0.0285(10) 0.0293(12) -0.0093(8) -0.0086(9) 0.0022(7)
N3 0.0431(12) 0.0309(10) 0.0259(12) -0.0089(8) -0.0116(9) 0.0030(7)
N4 0.0437(12) 0.0308(10) 0.0295(12) -0.0090(8) -0.0098(9) 0.0042(8)
C1 0.0332(13) 0.0286(11) 0.0282(14) -0.0077(9) -0.0065(10) -0.0017(8)
C2 0.0336(12) 0.0251(11) 0.0244(13) -0.0068(8) -0.0072(9) -0.0005(8)
C3 0.0368(13) 0.0315(11) 0.0221(13) -0.0086(9) -0.0079(10) -0.0019(8)
C4 0.0337(13) 0.0305(11) 0.0231(13) -0.0031(9) -0.0108(10) -0.0006(8)
C5 0.0303(12) 0.0280(11) 0.0254(13) -0.0058(9) -0.0062(9) -0.0024(8)
C6 0.0366(13) 0.0303(11) 0.0228(13) -0.0082(9) -0.0072(10) -0.0003(8)
C7 0.0369(13) 0.0316(11) 0.0219(13) -0.0028(9) -0.0100(10) -0.0012(8)
C8 0.0351(13) 0.0268(11) 0.0236(13) -0.0047(8) -0.0075(10) -0.0014(8)
C9 0.0387(13) 0.0293(11) 0.0218(13) -0.0042(8) -0.0090(10) 0.0006(8)
C10 0.0385(13) 0.0322(12) 0.0248(13) -0.0067(9) -0.0070(10) 0.0011(9)
C21 0.0415(14) 0.0313(12) 0.0270(14) -0.0084(9) -0.0075(11) 0.0029(9)
C20 0.0411(13) 0.0300(11) 0.0220(13) -0.0058(9) -0.0096(10) 0.0009(8)
C19 0.0336(13) 0.0257(10) 0.0251(13) -0.0072(8) -0.0071(10) -0.0008(8)
C16 0.0312(12) 0.0283(11) 0.0253(13) -0.0081(9) -0.0095(9) 0.0000(8)
C17 0.0401(14) 0.0332(12) 0.0220(13) -0.0068(9) -0.0067(10) 0.0006(9)
C18 0.0413(14) 0.0337(12) 0.0240(13) -0.0046(9) -0.0114(10) 0.0003(9)
C13 0.0328(13) 0.0276(11) 0.0289(14) -0.0072(9) -0.0107(10) -0.0005(8)
C14 0.0360(13) 0.0350(12) 0.0223(13) -0.0087(9) -0.0066(10) 0.0009(8)
C15 0.0385(13) 0.0283(11) 0.0245(13) -0.0056(9) -0.0111(10) 0.0008(8)
C12 0.0366(13) 0.0327(12) 0.0272(14) -0.0080(9) -0.0126(10) 0.0001(8)
C11 0.0371(13) 0.0315(12) 0.0294(14) -0.0051(9) -0.0104(11) 0.0023(8)
C22 0.0404(14) 0.0310(12) 0.0328(15) -0.0065(10) -0.0130(11) 0.0038(9)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C9 1.343(4) . ?
F2 C20 1.339(4) . ?
O1 C1 1.230(4) . ?
O2 C12 1.221(4) . ?
O3 H22 0.82(3) . ?
O3 H21 0.76(4) . ?
O4 H10 0.89(3) . ?
O4 H11 0.69(4) . ?
N2 C10 1.341(4) . ?
N2 N1 1.349(3) . ?
N2 H9 0.8600 . ?
N1 C8 1.347(4) . ?
N3 C19 1.346(4) . ?
N3 N4 1.351(3) . ?
N4 C21 1.334(4) . ?
N4 H20 0.8600 . ?
C1 C2 1.487(3) . ?
C1 C11 1.504(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.398(4) . ?
C3 C4 1.384(3) . ?
C3 H4 0.9300 . ?
C4 C5 1.395(4) . ?
C4 H5 0.9300 . ?
C5 C6 1.395(4) . ?
C5 C8 1.474(4) . ?
C6 C7 1.387(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.396(4) . ?
C9 C10 1.372(4) . ?
C10 H8 0.9300 . ?
C21 C20 1.371(4) . ?
C21 H19 0.9300 . ?
C20 C19 1.392(4) . ?
C19 C16 1.472(3) . ?
C16 C17 1.392(4) . ?
C16 C15 1.397(4) . ?
C17 C18 1.394(3) . ?
C17 H17 0.9300 . ?
C18 C13 1.387(4) . ?
C18 H18 0.9300 . ?
C13 C14 1.395(4) . ?
C13 C12 1.495(3) . ?
C14 C15 1.386(4) . ?
C14 H15 0.9300 . ?
C15 H16 0.9300 . ?
C12 C22 1.500(4) . ?
C11 H2 0.9600 . ?
C11 H3 0.9600 . ?
C11 H1 0.9600 . ?
C22 H12 0.9600 . ?
C22 H13 0.9600 . ?
C22 H14 0.9600 . ?

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
H22 O3 H21 100(3) . . ?
H10 O4 H11 106(4) . . ?
C10 N2 N1 111.9(2) . . ?
C10 N2 H9 124.1 . . ?
N1 N2 H9 124.1 . . ?
C8 N1 N2 106.6(2) . . ?
C19 N3 N4 106.3(2) . . ?
C21 N4 N3 111.8(2) . . ?
C21 N4 H20 124.1 . . ?
N3 N4 H20 124.1 . . ?
O1 C1 C2 119.7(2) . . ?
O1 C1 C11 120.7(2) . . ?
C2 C1 C11 119.5(2) . . ?
C3 C2 C7 118.6(2) . . ?
C3 C2 C1 118.6(2) . . ?
C7 C2 C1 122.9(2) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H4 119.5 . . ?
C2 C3 H4 119.5 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H5 119.7 . . ?
C5 C4 H5 119.7 . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 C8 121.1(2) . . ?
C4 C5 C8 120.4(2) . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
N1 C8 C9 108.1(2) . . ?
N1 C8 C5 121.4(2) . . ?
C9 C8 C5 130.5(2) . . ?
F1 C9 C10 125.4(2) . . ?
F1 C9 C8 127.0(2) . . ?
C10 C9 C8 107.6(3) . . ?
N2 C10 C9 105.9(2) . . ?
N2 C10 H8 127.1 . . ?
C9 C10 H8 127.1 . . ?
N4 C21 C20 106.2(2) . . ?
N4 C21 H19 126.9 . . ?
C20 C21 H19 126.9 . . ?
F2 C20 C21 126.2(2) . . ?
F2 C20 C19 126.5(2) . . ?
C21 C20 C19 107.3(3) . . ?
N3 C19 C20 108.3(2) . . ?
N3 C19 C16 121.0(2) . . ?
C20 C19 C16 130.7(2) . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 C19 120.5(2) . . ?
C15 C16 C19 120.5(2) . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.2(2) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C13 C14 119.2(2) . . ?
C18 C13 C12 122.7(2) . . ?
C14 C13 C12 118.1(2) . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H15 119.7 . . ?
C13 C14 H15 119.7 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H16 119.8 . . ?
C16 C15 H16 119.8 . . ?
O2 C12 C13 119.9(2) . . ?
O2 C12 C22 120.4(2) . . ?
C13 C12 C22 119.7(2) . . ?
C1 C11 H2 109.5 . . ?
C1 C11 H3 109.5 . . ?
H2 C11 H3 109.5 . . ?
C1 C11 H1 109.5 . . ?
H2 C11 H1 109.5 . . ?
H3 C11 H1 109.5 . . ?
C12 C22 H12 109.5 . . ?
C12 C22 H13 109.5 . . ?
H12 C22 H13 109.5 . . ?
C12 C22 H14 109.5 . . ?
H12 C22 H14 109.5 . . ?
H13 C22 H14 109.5 . . ?

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
O4 H11 N1 0.69(4) 2.19(4) 2.870(7) 170(4) .
O3 H21 N3 0.76(4) 2.12(4) 2.870(7) 169(3) .

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.085