##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
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#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     ?
_journal_date_recd_electronic     2008-09-21
_journal_date_accepted     2008-09-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue     10
_journal_page_first     o2045
_journal_page_last     o2045
_journal_paper_category     QO
_journal_coeditor_code     HK2537
_publ_contact_author
;
Muhammad Nawaz Tahir
University of Sargodha,
Department of Physics,
Sargodha
Pakistan
;
_publ_contact_author_email     'dmntahir_uos@yahoo.com'
_publ_contact_author_fax     '0092 48 32 22 121'
_publ_contact_author_phone     '0092 48 92 30 170'
_publ_section_title
;
Methyl
3-hydroxy-4-oxo-3,4-dihydro-2H-1,2-benzothiazine-3-carboxylate
1,1-dioxide monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Arshad, Muhammad Nadeem'
;
Department of Chemistry,
Government College University,
Lahore
Pakistan
;
    'Tahir, M. Nawaz'
;
Department of Physics,
University of Sargodha,
Sargodha
Pakistan
;
    'Khan, Islam Ullah'
;
Department of Chemistry,
Government College University,
Lahore
Pakistan
;
    'Shafiq, Muhammad'
;
Department of Chemistry,
Government College University,
Lahore
Pakistan
;
    'Siddiqui, Waseeq Ahmad'
;
Department of Chemistry,
University of Sargodha,
Sargodha
Pakistan
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Methyl 3-hydroxy-4-oxo-3,4-dihydro-2H-1,2-benzothiazine-3-
carboxylate 1,1-dioxide monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H9 N O6 S, H2 O'
_chemical_formula_sum     'C10 H11 N O7 S'
_chemical_formula_iupac     'C10 H9 N O6 S, H2 O'
_chemical_formula_weight     289.26
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 1/2-x,-y,1/2+z
    3 1/2+x,1/2-y,-z
    4 -x,1/2+y,1/2-z
    5 -x,-y,-z
    6 1/2+x,y,1/2-z
    7 1/2-x,1/2+y,z
    8 x,1/2-y,1/2+z
_cell_length_a     7.7504(5)
_cell_length_b     14.5638(9)
_cell_length_c     21.0615(14)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2377.3(3)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     2998
_cell_measurement_theta_min     2.96
_cell_measurement_theta_max     28.45
_cell_measurement_temperature     296(2)
_exptl_crystal_description     prismatic
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.24
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.616
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1200
_exptl_absorpt_coefficient_mu     0.303
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.934
_exptl_absorpt_correction_T_max     0.958
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker Kappa APEXII CCD diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     7.40
_diffrn_reflns_number     14889
_diffrn_reflns_av_R_equivalents     0.0654
_diffrn_reflns_av_sigmaI/netI     0.0526
_diffrn_reflns_theta_min     2.96
_diffrn_reflns_theta_max     28.45
_diffrn_reflns_theta_full     28.45
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -28
_diffrn_reflns_limit_l_max     27
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted
R-factor wR and goodness of fit S are based
on F², conventional R-factors R are based
on F, with F set to zero for negative F².
The threshold expression of F² > σ(F²) is used
only for calculating R-factors(gt) etc. and is not
relevant to the choice of reflections for refinement. R-factors
based on F² are statistically about twice as large as those
based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2998
_reflns_number_gt     1895
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0911
_refine_ls_R_factor_gt     0.0474
_refine_ls_wR_factor_gt     0.1026
_refine_ls_wR_factor_ref     0.1221
_refine_ls_goodness_of_fit_ref     1.010
_refine_ls_restrained_S_all     1.010
_refine_ls_number_reflns     2998
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0491P)²+1.1022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.397
_refine_diff_density_min     -0.323
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    S S 0.1246 0.1234 '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'
    N N 0.0061 0.0033 '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'
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'APEX2 (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
                  'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material
;
WINGX (Farrugia, 1999) and PLATON (Spek, 2003)
;
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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    S S1 0.18084(8) 0.12546(4) 0.08206(3) 0.0314(2) Uani . . 1.000
    O O1 0.0037(3) 0.32676(13) 0.21865(9) 0.0568(8) Uani . . 1.000
    O O2 0.3475(2) 0.15746(13) 0.06338(9) 0.0450(7) Uani . . 1.000
    O O3 0.1137(3) 0.04539(12) 0.05197(9) 0.0450(6) Uani . . 1.000
    O O4 0.2024(2) 0.33701(12) 0.09947(10) 0.0360(6) Uani . . 1.000
    H H4O 0.204(4) 0.3501(19) 0.0608(14) 0.0432 Uiso . . 1.000
    O O5 -0.0985(3) 0.42862(12) 0.08273(10) 0.0460(7) Uani . . 1.000
    O O6 -0.2498(2) 0.30222(13) 0.10613(9) 0.0413(6) Uani . . 1.000
    O O7 0.7145(3) 0.10998(15) 0.02689(11) 0.0481(7) Uani . . 1.000
    H H71 0.731(4) 0.054(2) 0.0226(15) 0.0577 Uiso . . 1.000
    H H72 0.615(5) 0.116(2) 0.0412(16) 0.0577 Uiso . . 1.000
    N N1 0.0398(3) 0.20645(14) 0.07099(10) 0.0308(6) Uani . . 1.000
    H H1 -0.052(4) 0.1857(18) 0.0675(13) 0.0370 Uiso . . 1.000
    C C1 0.1243(3) 0.17959(16) 0.20533(12) 0.0298(7) Uani . . 1.000
    C C2 0.1294(4) 0.16328(19) 0.27020(13) 0.0414(9) Uani . . 1.000
    H H2 0.09091 0.20830 0.29812 0.0497 Uiso . . 1.000
    C C3 0.1908(4) 0.0814(2) 0.29384(14) 0.0518(10) Uani . . 1.000
    H H3 0.19348 0.07164 0.33746 0.0623 Uiso . . 1.000
    C C4 0.2479(5) 0.0141(2) 0.25324(15) 0.0525(10) Uani . . 1.000
    H H4 0.28955 -0.04093 0.26959 0.0629 Uiso . . 1.000
    C C5 0.2440(4) 0.02761(18) 0.18834(14) 0.0444(9) Uani . . 1.000
    H H5 0.28239 -0.01804 0.16088 0.0533 Uiso . . 1.000
    C C6 0.1824(3) 0.10985(16) 0.16477(12) 0.0306(7) Uani . . 1.000
    C C7 0.0552(3) 0.26875(16) 0.18234(12) 0.0319(8) Uani . . 1.000
    C C8 0.0514(3) 0.28972(15) 0.11076(11) 0.0284(7) Uani . . 1.000
    C C9 -0.1075(3) 0.35000(17) 0.09736(12) 0.0312(8) Uani . . 1.000
    C C10 -0.4122(3) 0.3507(2) 0.10026(15) 0.0500(10) Uani . . 1.000
    H H10A -0.50577 0.30900 0.10785 0.0750 Uiso . . 1.000
    H H10B -0.42207 0.37576 0.05825 0.0750 Uiso . . 1.000
    H H10C -0.41623 0.39963 0.13080 0.0750 Uiso . . 1.000
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into
account in the estimation of distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    S1 O2 . . 1.4284(17) no
    S1 O3 . . 1.426(2) no
    S1 N1 . . 1.625(2) no
    S1 C6 . . 1.757(3) no
    O1 C7 . . 1.207(3) no
    O4 C8 . . 1.379(3) no
    O5 C9 . . 1.188(3) no
    O6 C9 . . 1.317(3) no
    O6 C10 . . 1.449(3) no
    O4 H4O . . 0.84(3) no
    O7 H71 . . 0.83(3) no
    O7 H72 . . 0.83(4) no
    N1 C8 . . 1.477(3) no
    N1 H1 . . 0.78(3) no
    C1 C2 . . 1.387(4) no
    C1 C7 . . 1.486(3) no
    C1 C6 . . 1.402(3) no
    C2 C3 . . 1.377(4) no
    C3 C4 . . 1.374(4) no
    C4 C5 . . 1.381(4) no
    C5 C6 . . 1.382(4) no
    C7 C8 . . 1.539(3) no
    C8 C9 . . 1.539(3) no
    C2 H2 . . 0.9300 no
    C3 H3 . . 0.9300 no
    C4 H4 . . 0.9300 no
    C5 H5 . . 0.9300 no
    C10 H10C . . 0.9600 no
    C10 H10A . . 0.9600 no
    C10 H10B . . 0.9600 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    S1 H10B 3.0600 . 3_555 no
    O1 O4 2.949(3) . . no
    O1 O6 3.099(3) . . no
    O1 C4 3.406(4) . 4_555 no
    O1 C4 3.418(4) . 7_555 no
    O2 O4 2.946(3) . . no
    O2 O7 3.027(3) . . no
    O2 C9 3.405(3) . 3_555 no
    O3 C10 3.393(3) . 7_445 no
    O3 O7 3.107(3) . 5_655 no
    O3 O3 3.106(3) . 5_555 no
    O4 O5 2.710(3) . . no
    O4 C5 3.374(3) . 7_555 no
    O4 O7 2.773(3) . 3_455 no
    O4 O2 2.946(3) . . no
    O4 O1 2.949(3) . . no
    O4 C10 2.994(3) . 1_655 no
    O5 O7 3.028(3) . 7_555 no
    O5 O4 2.710(3) . . no
    O6 N1 2.744(3) . . no
    O6 O1 3.099(3) . . no
    O7 N1 3.032(3) . 1_655 no
    O7 O5 3.028(3) . 7_545 no
    O7 O4 2.773(3) . 3_555 no
    O7 O3 3.107(3) . 5_655 no
    O7 O2 3.027(3) . . no
    O1 H4 2.7300 . 7_555 no
    O1 H2 2.5000 . . no
    O2 H72 2.21(4) . . no
    O2 H10A 2.6500 . 1_655 no
    O3 H10B 2.6000 . 3_555 no
    O3 H5 2.8000 . . no
    O3 H71 2.45(3) . 5_655 no
    O3 H10B 2.8900 . 7_445 no
    O4 H5 2.4800 . 7_555 no
    O4 H10A 2.3100 . 1_655 no
    O5 H4O 2.65(3) . . no
    O5 H10B 2.6700 . . no
    O5 H3 2.7800 . 4_555 no
    O5 H72 2.87(3) . 7_555 no
    O5 H10C 2.7000 . . no
    O5 H71 2.45(3) . 7_555 no
    O6 H2 2.7300 . 6_455 no
    O6 H1 2.43(3) . . no
    O7 H1 2.29(3) . 1_655 no
    O7 H4O 1.94(3) . 3_555 no
    O7 H3 2.9200 . 6_555 no
    N1 O6 2.744(3) . . no
    N1 O7 3.032(3) . 1_455 no
    C3 C5 3.570(4) . 6_455 no
    C4 O1 3.418(4) . 7_545 no
    C4 O1 3.405(4) . 4_545 no
    C5 C3 3.570(4) . 6_555 no
    C5 O4 3.374(3) . 7_545 no
    C9 O2 3.405(3) . 3_455 no
    C10 O4 2.994(3) . 1_455 no
    C10 O3 3.393(3) . 7_455 no
    C10 H4O 3.09(3) . 1_455 no
    C10 H2 2.9800 . 6_455 no
    H1 O6 2.43(3) . . no
    H1 O7 2.29(3) . 1_455 no
    H2 H10A 2.5800 . 6_555 no
    H2 O1 2.5000 . . no
    H2 O6 2.7300 . 6_555 no
    H2 C10 2.9800 . 6_555 no
    H3 O7 2.9200 . 6_455 no
    H3 O5 2.7800 . 4_545 no
    H4 H10C 2.4700 . 4_545 no
    H4 O1 2.7300 . 7_545 no
    H4O C10 3.09(3) . 1_655 no
    H4O H10A 2.5300 . 1_655 no
    H4O O5 2.65(3) . . no
    H4O O7 1.94(3) . 3_455 no
    H4O H71 2.25(4) . 3_455 no
    H4O H72 2.31(4) . 3_455 no
    H5 O3 2.8000 . . no
    H5 O4 2.4800 . 7_545 no
    H10A O2 2.6500 . 1_455 no
    H10A O4 2.3100 . 1_455 no
    H10A H2 2.5800 . 6_455 no
    H10A H4O 2.5300 . 1_455 no
    H10B S1 3.0600 . 3_455 no
    H10B O3 2.6000 . 3_455 no
    H10B O5 2.6700 . . no
    H10B O3 2.8900 . 7_455 no
    H10C O5 2.7000 . . no
    H10C H4 2.4700 . 4_555 no
    H71 H4O 2.25(4) . 3_555 no
    H71 O3 2.45(3) . 5_655 no
    H71 O5 2.45(3) . 7_545 no
    H72 O2 2.21(4) . . no
    H72 H4O 2.31(5) . 3_555 no
    H72 O5 2.87(3) . 7_545 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 S1 O3 . . . 118.33(12) no
    O2 S1 N1 . . . 109.39(11) no
    O2 S1 C6 . . . 108.01(11) no
    O3 S1 N1 . . . 106.53(12) no
    O3 S1 C6 . . . 109.72(11) no
    N1 S1 C6 . . . 103.94(11) no
    C9 O6 C10 . . . 117.3(2) no
    C8 O4 H4O . . . 107(2) no
    H71 O7 H72 . . . 107(3) no
    S1 N1 C8 . . . 118.28(17) no
    C8 N1 H1 . . . 115(2) no
    S1 N1 H1 . . . 110(2) no
    C2 C1 C6 . . . 117.8(2) no
    C2 C1 C7 . . . 118.7(2) no
    C6 C1 C7 . . . 123.4(2) no
    C1 C2 C3 . . . 120.9(3) no
    C2 C3 C4 . . . 120.3(3) no
    C3 C4 C5 . . . 120.5(3) no
    C4 C5 C6 . . . 119.1(3) no
    S1 C6 C5 . . . 118.1(2) no
    S1 C6 C1 . . . 120.56(18) no
    C1 C6 C5 . . . 121.4(2) no
    O1 C7 C1 . . . 121.6(2) no
    C1 C7 C8 . . . 120.0(2) no
    O1 C7 C8 . . . 118.4(2) no
    O4 C8 N1 . . . 111.36(19) no
    O4 C8 C7 . . . 104.59(19) no
    O4 C8 C9 . . . 111.27(18) no
    N1 C8 C7 . . . 113.20(18) no
    N1 C8 C9 . . . 108.41(19) no
    C7 C8 C9 . . . 107.96(19) no
    O5 C9 C8 . . . 123.4(2) no
    O6 C9 C8 . . . 110.1(2) no
    O5 C9 O6 . . . 126.5(2) no
    C3 C2 H2 . . . 120.00 no
    C1 C2 H2 . . . 120.00 no
    C2 C3 H3 . . . 120.00 no
    C4 C3 H3 . . . 120.00 no
    C5 C4 H4 . . . 120.00 no
    C3 C4 H4 . . . 120.00 no
    C4 C5 H5 . . . 120.00 no
    C6 C5 H5 . . . 120.00 no
    O6 C10 H10B . . . 109.00 no
    O6 C10 H10C . . . 109.00 no
    O6 C10 H10A . . . 110.00 no
    H10A C10 H10C . . . 109.00 no
    H10B C10 H10C . . . 109.00 no
    H10A C10 H10B . . . 110.00 no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O2 S1 N1 C8 . . . . -67.0(2) no
    O3 S1 N1 C8 . . . . 163.98(18) no
    C6 S1 N1 C8 . . . . 48.1(2) no
    O2 S1 C6 C1 . . . . 94.5(2) no
    O2 S1 C6 C5 . . . . -84.8(2) no
    O3 S1 C6 C1 . . . . -135.2(2) no
    O3 S1 C6 C5 . . . . 45.5(2) no
    N1 S1 C6 C1 . . . . -21.6(2) no
    N1 S1 C6 C5 . . . . 159.1(2) no
    C10 O6 C9 O5 . . . . -3.0(4) no
    C10 O6 C9 C8 . . . . 175.4(2) no
    S1 N1 C8 O4 . . . . 64.3(2) no
    S1 N1 C8 C7 . . . . -53.3(3) no
    S1 N1 C8 C9 . . . . -173.01(16) no
    C6 C1 C2 C3 . . . . 0.5(4) no
    C7 C1 C2 C3 . . . . 179.4(3) no
    C2 C1 C6 S1 . . . . -179.7(2) no
    C2 C1 C6 C5 . . . . -0.4(4) no
    C7 C1 C6 S1 . . . . 1.4(3) no
    C7 C1 C6 C5 . . . . -179.3(2) no
    C2 C1 C7 O1 . . . . -0.1(4) no
    C2 C1 C7 C8 . . . . 178.7(2) no
    C6 C1 C7 O1 . . . . 178.8(2) no
    C6 C1 C7 C8 . . . . -2.4(3) no
    C1 C2 C3 C4 . . . . -0.2(5) no
    C2 C3 C4 C5 . . . . -0.2(5) no
    C3 C4 C5 C6 . . . . 0.2(5) no
    C4 C5 C6 S1 . . . . 179.4(2) no
    C4 C5 C6 C1 . . . . 0.1(4) no
    O1 C7 C8 O4 . . . . 84.6(3) no
    O1 C7 C8 N1 . . . . -154.0(2) no
    O1 C7 C8 C9 . . . . -33.9(3) no
    C1 C7 C8 O4 . . . . -94.2(2) no
    C1 C7 C8 N1 . . . . 27.2(3) no
    C1 C7 C8 C9 . . . . 147.2(2) no
    O4 C8 C9 O5 . . . . -4.0(3) no
    O4 C8 C9 O6 . . . . 177.6(2) no
    N1 C8 C9 O5 . . . . -126.8(3) no
    N1 C8 C9 O6 . . . . 54.8(3) no
    C7 C8 C9 O5 . . . . 110.2(3) no
    C7 C8 C9 O6 . . . . -68.2(2) no
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
    _geom_hbond_publ_flag
    N1 H1 O6 . 0.78(3) 2.43(3) 2.744(3) 106(2) yes
    N1 H1 O7 1_455 0.78(3) 2.29(3) 3.032(3) 162(3) yes
    O4 H4O O7 3_455 0.84(3) 1.94(3) 2.773(3) 175(2) yes
    O7 H71 O3 5_655 0.83(3) 2.45(3) 3.107(3) 137(3) yes
    O7 H71 O5 7_545 0.83(3) 2.45(3) 3.028(3) 128(3) yes
    O7 H72 O2 . 0.83(4) 2.21(4) 3.027(3) 167(3) yes
    C5 H5 O4 7_545 0.9300 2.4800 3.374(3) 162.00 yes
    C10 H10A O4 1_455 0.9600 2.3100 2.994(3) 128.00 yes
