data_magd09 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C8 H15 N11 O8' 
_chemical_formula_weight          393.31 
  
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' 
  
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    'P -1' 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    6.7224(3) 
_cell_length_b                    10.7473(4) 
_cell_length_c                    11.9604(5) 
_cell_angle_alpha                 113.212(4) 
_cell_angle_beta                  90.579(3) 
_cell_angle_gamma                 99.815(3) 
_cell_volume                      779.68(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     448 
_cell_measurement_theta_min       3.0779 
_cell_measurement_theta_max       30.5246 
  
_exptl_crystal_description        prism 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.26 
_exptl_crystal_size_mid           0.21 
_exptl_crystal_size_min           0.13 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.675 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              408 
_exptl_absorpt_coefficient_mu     0.148 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Xcalibur, Eos' 
_diffrn_measurement_method        '\w scans' 
_diffrn_detector_area_resol_mean  16.1419 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             12676 
_diffrn_reflns_av_R_equivalents   0.0335 
_diffrn_reflns_av_sigmaI/netI     0.0565 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        8 
_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          2.17 
_diffrn_reflns_theta_max          28.28 
_reflns_number_total              3857 
_reflns_number_gt                 2499 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection         
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
; 
_computing_cell_refinement         
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
; 
_computing_data_reduction          
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
; 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker XP' 
_computing_publication_material   'SHELXL-97'  
  
_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/[\s^2^(Fo^2^)+(0.0545P)^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          3857 
_refine_ls_number_parameters      313 
_refine_ls_number_restraints      86 
_refine_ls_R_factor_all           0.0627 
_refine_ls_R_factor_gt            0.0398 
_refine_ls_wR_factor_ref          0.0964 
_refine_ls_wR_factor_gt           0.0916 
_refine_ls_goodness_of_fit_ref    0.862 
_refine_ls_restrained_S_all       0.886 
_refine_ls_shift/su_max           0.040 
_refine_ls_shift/su_mean          0.002 
  
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 
O1 O 0.28175(19) 0.68060(11) 0.82156(9) 0.0188(3) Uani 1 1 d . A . 
O2 O 0.31666(19) 0.64236(11) 0.41313(10) 0.0214(3) Uani 1 1 d . A . 
O5 O 0.2677(2) 0.38384(12) 0.24545(10) 0.0237(3) Uani 1 1 d . . . 
O6 O 0.1138(2) 0.22568(12) 0.29711(11) 0.0296(3) Uani 1 1 d . . . 
O7 O 0.07397(19) 0.26212(11) 0.68560(10) 0.0212(3) Uani 1 1 d . . . 
O8 O 0.0791(2) 0.45518(11) 0.83897(10) 0.0228(3) Uani 1 1 d . . . 
N1 N 0.3820(3) 0.81027(14) 0.66138(12) 0.0239(4) Uani 1 1 d DU . . 
O3 O 0.3555(10) 0.8934(5) 0.7619(3) 0.0251(10) Uani 0.832(3) 1 d PDU A 1 
O4 O 0.5041(2) 0.85395(14) 0.59939(12) 0.0243(5) Uani 0.832(3) 1 d PDU A 1 
O3' O 0.341(4) 0.884(3) 0.7707(14) 0.018(5) Uiso 0.168(3) 1 d PDU A 2 
O4' O 0.2903(11) 0.8659(7) 0.5862(6) 0.021(2) Uiso 0.168(3) 1 d PDU A 2 
N2 N 0.2034(2) 0.34629(13) 0.32494(12) 0.0158(3) Uani 1 1 d . . . 
N3 N 0.1093(2) 0.39028(13) 0.73104(12) 0.0159(3) Uani 1 1 d . . . 
N4 N 0.5163(2) 0.15945(15) 0.67989(13) 0.0208(3) Uani 1 1 d D . . 
H4A H 0.563(3) 0.1878(19) 0.6255(16) 0.036(6) Uiso 1 1 d D . . 
H4B H 0.499(3) 0.0749(14) 0.6676(17) 0.028(6) Uiso 1 1 d D . . 
N5 N 0.5546(2) 0.38672(14) 0.81218(13) 0.0183(3) Uani 1 1 d D . . 
H5A H 0.546(3) 0.4468(15) 0.8857(13) 0.019(5) Uiso 1 1 d D . . 
H5B H 0.600(3) 0.4096(19) 0.7540(14) 0.027(5) Uiso 1 1 d D . . 
N6 N 0.4303(2) 0.21715(14) 0.87792(12) 0.0172(3) Uani 1 1 d D . . 
H6 H 0.399(3) 0.1349(14) 0.8668(15) 0.013(5) Uiso 1 1 d D . . 
N7 N 0.4211(2) 0.32160(14) 0.99365(12) 0.0166(3) Uani 1 1 d D . . 
H7A H 0.505(3) 0.3128(19) 1.0457(16) 0.027(5) Uiso 1 1 d D . . 
H7B H 0.296(2) 0.3026(19) 1.0104(17) 0.029(6) Uiso 1 1 d D . . 
N8 N 0.0690(2) 0.71883(14) 1.03008(13) 0.0168(3) Uani 1 1 d D . . 
H8A H 0.031(3) 0.6753(17) 1.0756(15) 0.022(5) Uiso 1 1 d D . . 
H8B H 0.104(3) 0.6754(18) 0.9574(13) 0.028(5) Uiso 1 1 d D . . 
N9 N 0.1006(2) 0.92891(15) 1.19275(13) 0.0185(3) Uani 1 1 d D . . 
H9A H 0.053(3) 0.8867(16) 1.2351(15) 0.017(5) Uiso 1 1 d D . . 
H9B H 0.127(3) 1.0139(14) 1.2229(17) 0.026(5) Uiso 1 1 d D . . 
N10 N 0.1966(2) 0.91601(13) 1.00393(12) 0.0159(3) Uani 1 1 d D . . 
H10 H 0.219(3) 0.8653(16) 0.9343(13) 0.020(5) Uiso 1 1 d D . . 
N11 N 0.2769(2) 1.05803(14) 1.04397(13) 0.0171(3) Uani 1 1 d D . . 
H11A H 0.182(3) 1.1005(18) 1.0769(17) 0.025(5) Uiso 1 1 d D . . 
H11B H 0.381(2) 1.0788(19) 1.0952(16) 0.031(6) Uiso 1 1 d D . . 
C1 C 0.2572(2) 0.60986(15) 0.70845(13) 0.0129(3) Uani 1 1 d . . . 
C2 C 0.3086(3) 0.66583(15) 0.61857(13) 0.0137(3) Uani 1 1 d . A . 
C3 C 0.2906(2) 0.58819(15) 0.48745(14) 0.0131(3) Uani 1 1 d . . . 
C4 C 0.2265(2) 0.43971(15) 0.45074(13) 0.0132(3) Uani 1 1 d . A . 
C5 C 0.1732(3) 0.38293(17) 0.53367(14) 0.0134(3) Uani 1 1 d . . . 
H5 H 0.129(3) 0.2955(19) 0.5055(16) 0.019(5) Uiso 1 1 d . . . 
C6 C 0.1816(3) 0.46168(15) 0.65650(13) 0.0136(3) Uani 1 1 d . A . 
C7 C 0.5004(2) 0.25471(16) 0.78917(14) 0.0147(3) Uani 1 1 d . . . 
C8 C 0.1245(2) 0.85548(16) 1.07733(14) 0.0139(3) Uani 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 
O1 0.0285(7) 0.0183(6) 0.0079(5) 0.0045(5) 0.0021(5) 0.0022(5) 
O2 0.0356(8) 0.0174(6) 0.0108(6) 0.0073(5) 0.0039(5) 0.0000(5) 
O5 0.0364(8) 0.0221(6) 0.0104(6) 0.0063(5) 0.0064(5) 0.0000(5) 
O6 0.0491(10) 0.0147(6) 0.0182(6) 0.0020(5) 0.0108(6) -0.0006(6) 
O7 0.0341(8) 0.0132(6) 0.0181(6) 0.0089(5) 0.0058(5) 0.0027(5) 
O8 0.0384(8) 0.0190(6) 0.0125(6) 0.0071(5) 0.0105(5) 0.0064(5) 
N1 0.0425(11) 0.0145(7) 0.0116(7) 0.0046(6) 0.0037(7) -0.0012(6) 
O3 0.050(2) 0.0132(12) 0.0090(11) 0.0026(9) 0.0093(9) 0.0033(11) 
O4 0.0310(10) 0.0183(8) 0.0191(8) 0.0069(6) 0.0101(6) -0.0059(6) 
N2 0.0192(8) 0.0144(7) 0.0123(7) 0.0039(6) 0.0044(6) 0.0031(6) 
N3 0.0209(8) 0.0164(7) 0.0129(7) 0.0078(6) 0.0033(6) 0.0051(6) 
N4 0.0331(10) 0.0149(8) 0.0147(7) 0.0064(6) 0.0066(6) 0.0037(6) 
N5 0.0286(9) 0.0154(7) 0.0110(7) 0.0065(6) 0.0054(6) 0.0009(6) 
N6 0.0278(9) 0.0107(7) 0.0117(7) 0.0049(6) 0.0039(6) -0.0011(6) 
N7 0.0207(9) 0.0167(7) 0.0110(7) 0.0055(6) 0.0026(6) 0.0004(6) 
N8 0.0257(9) 0.0131(7) 0.0117(7) 0.0059(6) 0.0064(6) 0.0012(6) 
N9 0.0287(9) 0.0135(7) 0.0126(7) 0.0057(6) 0.0054(6) 0.0004(6) 
N10 0.0235(8) 0.0117(7) 0.0106(7) 0.0037(6) 0.0042(6) 0.0005(6) 
N11 0.0213(9) 0.0127(7) 0.0156(8) 0.0048(6) 0.0022(6) 0.0006(6) 
C1 0.0135(9) 0.0149(8) 0.0109(8) 0.0053(6) 0.0022(6) 0.0036(6) 
C2 0.0182(9) 0.0115(7) 0.0099(7) 0.0037(6) 0.0016(6) 0.0006(6) 
C3 0.0121(9) 0.0158(8) 0.0118(7) 0.0060(6) 0.0027(6) 0.0026(6) 
C4 0.0155(9) 0.0139(8) 0.0086(7) 0.0025(6) 0.0026(6) 0.0032(6) 
C5 0.0139(9) 0.0117(8) 0.0145(8) 0.0050(6) 0.0025(6) 0.0029(6) 
C6 0.0177(9) 0.0153(8) 0.0112(8) 0.0085(6) 0.0037(6) 0.0045(6) 
C7 0.0155(9) 0.0155(8) 0.0130(8) 0.0062(6) 0.0002(6) 0.0018(6) 
C8 0.0118(9) 0.0178(8) 0.0134(8) 0.0075(7) 0.0011(6) 0.0034(6) 
  
_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 
O1 C1 1.2559(18) . ? 
O2 C3 1.2394(18) . ? 
O5 N2 1.2269(16) . ? 
O6 N2 1.2423(16) . ? 
O7 N3 1.2429(16) . ? 
O8 N3 1.2403(16) . ? 
N1 O3 1.220(3) . ? 
N1 O4 1.2646(19) . ? 
N1 O3' 1.296(14) . ? 
N1 C2 1.4223(19) . ? 
N1 O4' 1.443(7) . ? 
N2 C4 1.4309(19) . ? 
N3 C6 1.4285(19) . ? 
N4 C7 1.324(2) . ? 
N5 C7 1.317(2) . ? 
N6 C7 1.339(2) . ? 
N6 N7 1.4073(19) . ? 
N8 C8 1.330(2) . ? 
N9 C8 1.320(2) . ? 
N10 C8 1.3343(19) . ? 
N10 N11 1.4099(18) . ? 
C1 C2 1.443(2) . ? 
C1 C6 1.455(2) . ? 
C2 C3 1.449(2) . ? 
C3 C4 1.461(2) . ? 
C4 C5 1.376(2) . ? 
C5 C6 1.371(2) . ? 
  
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 
O3 N1 O4 117.1(3) . . ? 
O3 N1 O3' 7.8(16) . . ? 
O4 N1 O3' 124.7(14) . . ? 
O3 N1 C2 123.8(3) . . ? 
O4 N1 C2 118.43(14) . . ? 
O3' N1 C2 116.0(13) . . ? 
O3 N1 O4' 99.3(4) . . ? 
O4 N1 O4' 65.7(3) . . ? 
O3' N1 O4' 103.6(13) . . ? 
C2 N1 O4' 110.3(3) . . ? 
O5 N2 O6 120.23(13) . . ? 
O5 N2 C4 121.26(13) . . ? 
O6 N2 C4 118.51(12) . . ? 
O8 N3 O7 120.45(12) . . ? 
O8 N3 C6 120.50(13) . . ? 
O7 N3 C6 119.04(12) . . ? 
C7 N6 N7 118.14(13) . . ? 
C8 N10 N11 124.15(13) . . ? 
O1 C1 C2 123.60(14) . . ? 
O1 C1 C6 122.47(13) . . ? 
C2 C1 C6 113.88(13) . . ? 
N1 C2 C1 117.63(13) . . ? 
N1 C2 C3 116.48(13) . . ? 
C1 C2 C3 125.89(13) . . ? 
O2 C3 C2 123.57(14) . . ? 
O2 C3 C4 122.97(13) . . ? 
C2 C3 C4 113.36(13) . . ? 
C5 C4 N2 116.37(14) . . ? 
C5 C4 C3 122.20(13) . . ? 
N2 C4 C3 121.31(13) . . ? 
C6 C5 C4 122.18(15) . . ? 
C5 C6 N3 116.17(14) . . ? 
C5 C6 C1 122.21(14) . . ? 
N3 C6 C1 121.61(13) . . ? 
N5 C7 N4 120.64(15) . . ? 
N5 C7 N6 119.38(14) . . ? 
N4 C7 N6 119.98(14) . . ? 
N9 C8 N8 120.45(14) . . ? 
N9 C8 N10 121.21(14) . . ? 
N8 C8 N10 118.28(14) . . ? 
  
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 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
O3 N1 C2 C1 -20.0(4) . . . . ? 
O4 N1 C2 C1 150.22(16) . . . . ? 
O3' N1 C2 C1 -19.8(14) . . . . ? 
O4' N1 C2 C1 -137.1(3) . . . . ? 
O3 N1 C2 C3 159.5(4) . . . . ? 
O4 N1 C2 C3 -30.3(2) . . . . ? 
O3' N1 C2 C3 159.8(14) . . . . ? 
O4' N1 C2 C3 42.4(4) . . . . ? 
O1 C1 C2 N1 -3.0(3) . . . . ? 
C6 C1 C2 N1 179.45(15) . . . . ? 
O1 C1 C2 C3 177.51(16) . . . . ? 
C6 C1 C2 C3 0.0(2) . . . . ? 
N1 C2 C3 O2 -7.2(3) . . . . ? 
C1 C2 C3 O2 172.28(17) . . . . ? 
N1 C2 C3 C4 176.37(15) . . . . ? 
C1 C2 C3 C4 -4.2(2) . . . . ? 
O5 N2 C4 C5 -171.71(16) . . . . ? 
O6 N2 C4 C5 9.2(2) . . . . ? 
O5 N2 C4 C3 12.2(2) . . . . ? 
O6 N2 C4 C3 -166.91(15) . . . . ? 
O2 C3 C4 C5 -171.44(17) . . . . ? 
C2 C3 C4 C5 5.0(2) . . . . ? 
O2 C3 C4 N2 4.4(3) . . . . ? 
C2 C3 C4 N2 -179.10(14) . . . . ? 
N2 C4 C5 C6 -177.75(15) . . . . ? 
C3 C4 C5 C6 -1.7(3) . . . . ? 
C4 C5 C6 N3 176.05(16) . . . . ? 
C4 C5 C6 C1 -3.2(3) . . . . ? 
O8 N3 C6 C5 -167.76(15) . . . . ? 
O7 N3 C6 C5 11.1(2) . . . . ? 
O8 N3 C6 C1 11.5(2) . . . . ? 
O7 N3 C6 C1 -169.73(15) . . . . ? 
O1 C1 C6 C5 -173.69(16) . . . . ? 
C2 C1 C6 C5 3.9(2) . . . . ? 
O1 C1 C6 N3 7.1(3) . . . . ? 
C2 C1 C6 N3 -175.30(15) . . . . ? 
N7 N6 C7 N5 -1.1(2) . . . . ? 
N7 N6 C7 N4 178.27(15) . . . . ? 
N11 N10 C8 N9 8.4(3) . . . . ? 
N11 N10 C8 N8 -174.29(15) . . . . ? 
  
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 
N4 H4A O2  0.861(13) 2.090(15) 2.8484(18) 146.5(18) 2_666 
N4 H4B O4  0.848(13) 2.192(14) 3.021(2) 165.7(18) 1_545 
N5 H5A N7  0.872(13) 2.302(14) 3.0538(19) 144.5(15) 2_667 
N5 H5B O2  0.867(13) 1.967(15) 2.7539(18) 150.3(17) 2_666 
N5 H5B O5  0.867(13) 2.244(16) 2.8868(17) 130.9(16) 2_666 
N6 H6 O3  0.828(13) 2.359(15) 3.141(5) 157.8(15) 1_545 
N7 H7A O1  0.880(13) 2.099(14) 2.9737(19) 172.7(17) 2_667 
N7 H7B O5  0.876(13) 2.614(18) 3.0480(17) 111.6(14) 1_556 
N8 H8A O8  0.862(13) 2.086(13) 2.9407(17) 171.3(17) 2_567 
N8 H8B O1  0.866(13) 2.039(15) 2.8104(18) 147.9(17) . 
N8 H8B O8  0.866(13) 2.203(16) 2.8673(18) 133.2(16) . 
N9 H9A O7  0.836(13) 2.222(13) 3.0458(18) 168.8(16) 2_567 
N9 H9B O6  0.825(13) 2.110(14) 2.9156(19) 165.4(19) 1_566 
N10 H10 O1  0.828(13) 2.030(15) 2.7668(18) 147.8(17) . 
N10 H10 O3  0.828(13) 2.371(16) 3.029(4) 136.9(15) . 
N11 H11A O6  0.855(14) 2.530(17) 3.1708(19) 132.5(16) 1_566 
  
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              28.00 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.540 
_refine_diff_density_min   -0.330 
_refine_diff_density_rms    0.059