# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p1b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 N4 O6, CH3OH'
_chemical_formula_sum            'C23 H26 N4 O7'
_chemical_formula_weight         470.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.1838(6)
_cell_length_b                   8.4093(6)
_cell_length_c                   18.4956(15)
_cell_angle_alpha                83.381(7)
_cell_angle_beta                 77.526(4)
_cell_angle_gamma                63.273(5)
_cell_volume                     1109.80(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    3662
_cell_measurement_theta_min      5.8
_cell_measurement_theta_max      68.2

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'ImuS microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Apex CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9047
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         68.67
_reflns_number_total             3726
_reflns_number_gt                3185
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.6481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'difmap and geom'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3726
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_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
O1 O 0.1262(2) 0.7856(2) -0.01047(9) 0.0499(4) Uani 1 1 d . . .
O2 O 0.2202(2) 0.6456(2) 0.08711(8) 0.0419(4) Uani 1 1 d . . .
O3 O 0.45814(19) 0.82561(18) 0.25526(7) 0.0325(3) Uani 1 1 d . . .
O4 O 0.1882(2) 0.3709(2) 0.37902(8) 0.0399(4) Uani 1 1 d . . .
O5 O 0.2966(2) 0.5625(2) 0.45718(7) 0.0380(4) Uani 1 1 d . . .
O6 O 0.7439(2) -0.09693(19) 0.19647(8) 0.0343(3) Uani 1 1 d . . .
O7 O 0.0718(3) 0.2818(3) 0.51984(11) 0.0728(7) Uani 1 1 d . . .
N1 N 0.2433(2) 0.7255(2) 0.02908(8) 0.0263(3) Uani 1 1 d . . .
N2 N 0.8396(2) 0.6364(2) 0.06501(8) 0.0269(3) Uani 1 1 d . . .
N3 N 0.4625(2) 0.6215(2) 0.34635(8) 0.0281(3) Uani 1 1 d . . .
N4 N 0.2353(2) 0.5380(2) 0.28072(8) 0.0277(3) Uani 1 1 d . . .
C1 C 0.4148(2) 0.7458(2) 0.00680(10) 0.0237(4) Uani 1 1 d . . .
C2 C 0.4286(3) 0.8402(3) -0.05871(10) 0.0278(4) Uani 1 1 d . . .
C3 C 0.5866(3) 0.8677(3) -0.08616(11) 0.0301(4) Uani 1 1 d . . .
C4 C 0.7311(3) 0.8020(3) -0.04774(10) 0.0282(4) Uani 1 1 d . . .
C5 C 0.7139(2) 0.7099(2) 0.01851(10) 0.0238(4) Uani 1 1 d . . .
C6 C 0.7698(3) 0.5593(3) 0.12376(10) 0.0264(4) Uani 1 1 d . . .
C7 C 0.5981(2) 0.5772(2) 0.11822(9) 0.0230(4) Uani 1 1 d . . .
C8 C 0.5566(2) 0.6758(2) 0.05004(9) 0.0220(4) Uani 1 1 d . . .
C9 C 0.4972(3) 0.4965(2) 0.17657(10) 0.0244(4) Uani 1 1 d . . .
C10 C 0.3422(2) 0.6262(2) 0.23521(10) 0.0242(4) Uani 1 1 d . . .
C11 C 0.4229(2) 0.7002(2) 0.28113(10) 0.0253(4) Uani 1 1 d . . .
C12 C 0.3949(3) 0.4940(3) 0.38676(10) 0.0289(4) Uani 1 1 d . . .
C13 C 0.2654(3) 0.4626(3) 0.34674(10) 0.0285(4) Uani 1 1 d . . .
C14 C 0.5554(3) 0.3141(3) 0.40176(10) 0.0306(4) Uani 1 1 d . . .
C15 C 0.6880(3) 0.2155(2) 0.33417(10) 0.0274(4) Uani 1 1 d . . .
C16 C 0.6494(3) 0.1045(2) 0.29710(10) 0.0271(4) Uani 1 1 d . . .
C17 C 0.7718(3) 0.0154(2) 0.23428(10) 0.0275(4) Uani 1 1 d . . .
C18 C 0.9319(3) 0.0390(3) 0.20765(11) 0.0314(4) Uani 1 1 d . . .
C19 C 0.9730(3) 0.1447(3) 0.24557(12) 0.0358(5) Uani 1 1 d . . .
C20 C 0.8531(3) 0.2320(3) 0.30864(11) 0.0323(4) Uani 1 1 d . . .
C21 C 0.1045(3) 0.5131(3) 0.24579(13) 0.0365(5) Uani 1 1 d . . .
C22 C 0.5546(4) 0.6890(3) 0.38635(12) 0.0376(5) Uani 1 1 d . . .
C23A C 0.1599(9) 0.0895(9) 0.5083(4) 0.0634(15) Uiso 0.50 1 d P A 1
H23A H 0.1216 0.0655 0.4669 0.095 Uiso 0.50 1 calc PR A 1
H23B H 0.1231 0.0308 0.5519 0.095 Uiso 0.50 1 calc PR A 1
H23C H 0.2928 0.0460 0.4985 0.095 Uiso 0.50 1 calc PR A 1
C23B C 0.1739(9) 0.1264(9) 0.5364(4) 0.0630(15) Uiso 0.50 1 d P A 3
H23D H 0.2259 0.1260 0.5782 0.095 Uiso 0.50 1 calc PR A 3
H23E H 0.2726 0.0735 0.4951 0.095 Uiso 0.50 1 calc PR A 3
H23F H 0.1024 0.0594 0.5485 0.095 Uiso 0.50 1 calc PR A 3
H5O H 0.177(5) 0.617(4) 0.4595(18) 0.071(10) Uiso 1 1 d . . .
H6O H 0.644(4) -0.115(4) 0.2190(16) 0.061(8) Uiso 1 1 d . . .
H7O H 0.105(5) 0.334(5) 0.477(2) 0.082(10) Uiso 1 1 d . . .
H2N H 0.938(4) 0.649(3) 0.0605(13) 0.038(6) Uiso 1 1 d . . .
H2 H 0.327(3) 0.888(3) -0.0850(13) 0.039(6) Uiso 1 1 d . . .
H3 H 0.587(3) 0.939(3) -0.1297(13) 0.036(6) Uiso 1 1 d . . .
H4 H 0.844(3) 0.815(3) -0.0656(11) 0.027(5) Uiso 1 1 d . . .
H6 H 0.839(3) 0.503(3) 0.1622(11) 0.024(5) Uiso 1 1 d . . .
H9A H 0.589(3) 0.402(3) 0.2041(12) 0.029(5) Uiso 1 1 d . . .
H9B H 0.441(3) 0.441(3) 0.1541(11) 0.025(5) Uiso 1 1 d . . .
H10 H 0.253(3) 0.732(3) 0.2099(11) 0.023(5) Uiso 1 1 d . . .
H14A H 0.621(3) 0.338(3) 0.4337(12) 0.033(6) Uiso 1 1 d . . .
H14B H 0.492(3) 0.244(3) 0.4316(12) 0.031(5) Uiso 1 1 d . . .
H16 H 0.538(3) 0.092(3) 0.3140(12) 0.030(5) Uiso 1 1 d . . .
H18 H 1.011(3) -0.020(3) 0.1635(13) 0.036(6) Uiso 1 1 d . . .
H19 H 1.091(3) 0.154(3) 0.2277(12) 0.035(6) Uiso 1 1 d . . .
H20 H 0.882(3) 0.304(3) 0.3362(13) 0.036(6) Uiso 1 1 d . . .
H21A H 0.168(4) 0.407(4) 0.2185(16) 0.056(8) Uiso 1 1 d . . .
H21B H 0.016(4) 0.497(4) 0.2824(16) 0.056(8) Uiso 1 1 d . . .
H21C H 0.048(4) 0.617(4) 0.2153(16) 0.058(8) Uiso 1 1 d . . .
H22A H 0.670(4) 0.687(4) 0.3543(15) 0.052(7) Uiso 1 1 d . . .
H22B H 0.590(4) 0.614(4) 0.4286(16) 0.052(7) Uiso 1 1 d . . .
H22C H 0.473(4) 0.815(4) 0.3985(16) 0.060(8) Uiso 1 1 d . . .


_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 N1 1.221(2) . ?
O2 N1 1.225(2) . ?
O3 C11 1.234(2) . ?
O4 C13 1.233(2) . ?
O5 C12 1.407(2) . ?
O5 H5O 0.87(3) . ?
O6 C17 1.360(2) . ?
O6 H6O 0.91(3) . ?
O7 C23B 1.239(7) . ?
O7 C23A 1.465(7) . ?
O7 H7O 0.90(4) . ?
N1 C1 1.455(2) . ?
N2 C6 1.353(2) . ?
N2 C5 1.367(2) . ?
N2 H2N 0.85(2) . ?
N3 C11 1.338(2) . ?
N3 C22 1.470(2) . ?
N3 C12 1.478(2) . ?
N4 C13 1.328(2) . ?
N4 C21 1.462(2) . ?
N4 C10 1.465(2) . ?
C1 C2 1.382(3) . ?
C1 C8 1.418(3) . ?
C2 C3 1.393(3) . ?
C2 H2 0.96(2) . ?
C3 C4 1.376(3) . ?
C3 H3 0.95(2) . ?
C4 C5 1.388(3) . ?
C4 H4 0.96(2) . ?
C5 C8 1.431(2) . ?
C6 C7 1.370(3) . ?
C6 H6 0.95(2) . ?
C7 C8 1.444(2) . ?
C7 C9 1.502(2) . ?
C9 C10 1.553(2) . ?
C9 H9A 0.99(2) . ?
C9 H9B 0.96(2) . ?
C10 C11 1.509(2) . ?
C10 H10 1.00(2) . ?
C12 C14 1.538(3) . ?
C12 C13 1.541(3) . ?
C14 C15 1.507(3) . ?
C14 H14A 0.97(2) . ?
C14 H14B 1.00(2) . ?
C15 C20 1.395(3) . ?
C15 C16 1.396(3) . ?
C16 C17 1.392(3) . ?
C16 H16 0.95(2) . ?
C17 C18 1.390(3) . ?
C18 C19 1.382(3) . ?
C18 H18 0.95(2) . ?
C19 C20 1.385(3) . ?
C19 H19 0.99(2) . ?
C20 H20 0.97(2) . ?
C21 H21A 0.95(3) . ?
C21 H21B 0.92(3) . ?
C21 H21C 0.96(3) . ?
C22 H22A 0.99(3) . ?
C22 H22B 0.96(3) . ?
C22 H22C 0.99(3) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 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
C12 O5 H5O 113(2) . . ?
C17 O6 H6O 112.7(18) . . ?
C23B O7 C23A 27.9(3) . . ?
C23B O7 H7O 121(2) . . ?
C23A O7 H7O 108(2) . . ?
O1 N1 O2 120.98(15) . . ?
O1 N1 C1 119.92(15) . . ?
O2 N1 C1 119.09(15) . . ?
C6 N2 C5 108.94(15) . . ?
C6 N2 H2N 125.4(16) . . ?
C5 N2 H2N 125.2(16) . . ?
C11 N3 C22 116.91(16) . . ?
C11 N3 C12 125.30(15) . . ?
C22 N3 C12 117.01(15) . . ?
C13 N4 C21 118.84(16) . . ?
C13 N4 C10 124.36(15) . . ?
C21 N4 C10 116.31(15) . . ?
C2 C1 C8 122.37(16) . . ?
C2 C1 N1 115.45(16) . . ?
C8 C1 N1 122.17(15) . . ?
C1 C2 C3 120.89(18) . . ?
C1 C2 H2 119.0(14) . . ?
C3 C2 H2 120.1(14) . . ?
C4 C3 C2 120.12(18) . . ?
C4 C3 H3 121.6(14) . . ?
C2 C3 H3 118.1(14) . . ?
C3 C4 C5 118.29(17) . . ?
C3 C4 H4 122.7(12) . . ?
C5 C4 H4 119.0(13) . . ?
N2 C5 C4 127.35(16) . . ?
N2 C5 C8 107.86(15) . . ?
C4 C5 C8 124.79(17) . . ?
N2 C6 C7 111.34(16) . . ?
N2 C6 H6 120.1(12) . . ?
C7 C6 H6 128.5(12) . . ?
C6 C7 C8 105.93(15) . . ?
C6 C7 C9 120.28(16) . . ?
C8 C7 C9 133.78(16) . . ?
C1 C8 C5 113.52(16) . . ?
C1 C8 C7 140.55(16) . . ?
C5 C8 C7 105.93(15) . . ?
C7 C9 C10 115.96(14) . . ?
C7 C9 H9A 108.6(12) . . ?
C10 C9 H9A 106.7(12) . . ?
C7 C9 H9B 110.5(12) . . ?
C10 C9 H9B 107.3(12) . . ?
H9A C9 H9B 107.5(17) . . ?
N4 C10 C11 112.39(15) . . ?
N4 C10 C9 110.19(14) . . ?
C11 C10 C9 110.92(14) . . ?
N4 C10 H10 107.2(11) . . ?
C11 C10 H10 106.0(11) . . ?
C9 C10 H10 109.9(11) . . ?
O3 C11 N3 122.60(17) . . ?
O3 C11 C10 118.46(16) . . ?
N3 C11 C10 118.85(16) . . ?
O5 C12 N3 108.18(15) . . ?
O5 C12 C14 105.19(15) . . ?
N3 C12 C14 112.25(16) . . ?
O5 C12 C13 108.86(15) . . ?
N3 C12 C13 112.69(15) . . ?
C14 C12 C13 109.35(16) . . ?
O4 C13 N4 122.09(18) . . ?
O4 C13 C12 117.79(17) . . ?
N4 C13 C12 120.09(16) . . ?
C15 C14 C12 115.74(15) . . ?
C15 C14 H14A 110.9(13) . . ?
C12 C14 H14A 106.2(13) . . ?
C15 C14 H14B 111.9(13) . . ?
C12 C14 H14B 104.2(13) . . ?
H14A C14 H14B 107.5(18) . . ?
C20 C15 C16 119.13(18) . . ?
C20 C15 C14 120.16(17) . . ?
C16 C15 C14 120.70(17) . . ?
C17 C16 C15 120.30(17) . . ?
C17 C16 H16 119.6(13) . . ?
C15 C16 H16 120.0(13) . . ?
O6 C17 C18 116.90(18) . . ?
O6 C17 C16 123.17(17) . . ?
C18 C17 C16 119.92(17) . . ?
C19 C18 C17 119.76(19) . . ?
C19 C18 H18 122.3(14) . . ?
C17 C18 H18 118.0(14) . . ?
C18 C19 C20 120.64(18) . . ?
C18 C19 H19 118.8(13) . . ?
C20 C19 H19 120.5(13) . . ?
C19 C20 C15 120.15(18) . . ?
C19 C20 H20 121.3(14) . . ?
C15 C20 H20 118.6(14) . . ?
N4 C21 H21A 109.4(17) . . ?
N4 C21 H21B 108.8(17) . . ?
H21A C21 H21B 106(2) . . ?
N4 C21 H21C 108.4(16) . . ?
H21A C21 H21C 113(2) . . ?
H21B C21 H21C 111(2) . . ?
N3 C22 H22A 110.4(15) . . ?
N3 C22 H22B 109.4(16) . . ?
H22A C22 H22B 108(2) . . ?
N3 C22 H22C 109.6(17) . . ?
H22A C22 H22C 106(2) . . ?
H22B C22 H22C 114(2) . . ?
O7 C23A H23A 109.5 . . ?
O7 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
O7 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O7 C23B H23D 109.5 . . ?
O7 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
O7 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 1000681'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_redo100

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        '()-Thaxtomin A '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 N4 O6, 0.2 CH3OH'
_chemical_formula_sum            'C22.20 H22.80 N4 O6.20'
_chemical_formula_weight         444.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   13.4151(3)
_cell_length_b                   11.3424(3)
_cell_length_c                   14.8403(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.2467(10)
_cell_angle_gamma                90
_cell_volume                     2104.61(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      3.8
_cell_measurement_theta_max      60.0

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             934
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.872
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'ImuS microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Apex CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21585
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.811
_diffrn_reflns_theta_max         59.842
_diffrn_reflns_theta_full        61.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             3100
_reflns_number_gt                2963
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The hydroxyphenyl-group is disordered over several positions. 
Three different conformations were deconvoluted. Conformation "B"
can be found in the crystal with a 50% probablility having the OH-group 
located on the same side of the molecule as the NO2 group.
The aromatic rings of two conformers "A1 and A2" overlap and are 
refined with an occupancy of 0.5, while the OH-groups of these conformers 
are disordered over two positions with occupancies of 0.3 (A1) and 0.2 (A2).
Stabilization of these conformers results from the different 
possibilities of H-bonding.
The OH groups of conformer B and A1 form a H-bond to the keto - O5, while conformer 
A2 is in close contact to the free solvent molecule methanol.

The methanol molecules are disordered over an inversion center and were refined with a 
scattering factor simulating 50% C and 50% O occupancy.
H-atoms with an occupancy of less than 0.5 were not included in the refinement.




;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+2.1110P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3100
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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_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
O1 O 0.99458(11) 0.20526(13) -0.05122(11) 0.0281(4) Uani 1 1 d . . . . .
O2 O 0.98559(12) 0.10382(13) 0.06964(10) 0.0308(4) Uani 1 1 d . . . . .
O3 O 0.94831(10) 0.36655(12) 0.09227(9) 0.0193(3) Uani 1 1 d . . . . .
O4 O 0.59119(11) 0.37188(12) 0.01308(10) 0.0226(3) Uani 1 1 d . . . . .
O5 O 0.57655(10) 0.59000(12) -0.07877(10) 0.0227(3) Uani 1 1 d . . . . .
N1 N 0.94415(13) 0.14957(15) -0.01084(12) 0.0223(4) Uani 1 1 d . . . . .
N2 N 0.60769(14) 0.26585(15) -0.24356(12) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.77535(12) 0.38820(14) 0.07528(11) 0.0166(4) Uani 1 1 d . . . . .
N4 N 0.74865(12) 0.56434(14) -0.06277(11) 0.0167(4) Uani 1 1 d . . . . .
C1 C 0.82975(16) 0.13104(18) -0.06269(13) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.79130(18) 0.02211(19) -0.05056(15) 0.0250(5) Uani 1 1 d . . . . .
C3 C 0.68620(18) -0.0093(2) -0.10403(16) 0.0288(5) Uani 1 1 d . . . . .
C4 C 0.61930(17) 0.06660(19) -0.17143(15) 0.0253(5) Uani 1 1 d . . . . .
C5 C 0.65890(15) 0.17662(18) -0.18227(13) 0.0183(4) Uani 1 1 d . . . . .
C6 C 0.67541(15) 0.35904(18) -0.22886(14) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.77217(14) 0.33519(17) -0.15733(13) 0.0162(4) Uani 1 1 d . . . . .
C8 C 0.76430(15) 0.21552(17) -0.12748(13) 0.0168(4) Uani 1 1 d . . . . .
C9 C 0.85806(15) 0.42543(18) -0.11724(14) 0.0175(4) Uani 1 1 d . . . . .
C10 C 0.84755(15) 0.49620(17) -0.03134(13) 0.0165(4) Uani 1 1 d . . . . .
C11 C 0.86047(14) 0.41396(16) 0.05180(13) 0.0151(4) Uani 1 1 d . . . . .
C12 C 0.67474(14) 0.45447(17) 0.04330(14) 0.0178(4) Uani 1 1 d . . . . .
C13 C 0.66428(14) 0.53893(16) -0.03998(13) 0.0167(4) Uani 1 1 d . . . . .
C14 C 0.66714(16) 0.53102(18) 0.12743(14) 0.0196(4) Uani 1 1 d . . . . .
C21 C 0.74242(19) 0.6621(2) -0.12894(17) 0.0270(5) Uani 1 1 d . . . . .
C22 C 0.79016(18) 0.2968(2) 0.14930(16) 0.0246(5) Uani 1 1 d . . . . .
H2 H 0.8376(19) -0.033(2) -0.0079(18) 0.028(6) Uiso 1 1 d . . . . .
H3 H 0.6620(19) -0.084(2) -0.0940(18) 0.036(7) Uiso 1 1 d . . . . .
H2N H 0.550(2) 0.256(2) -0.2901(18) 0.025(6) Uiso 1 1 d . . . . .
H4 H 0.549(2) 0.045(2) -0.2102(17) 0.030(6) Uiso 1 1 d . . . . .
H4O H 0.538(2) 0.392(3) 0.039(2) 0.055(8) Uiso 1 1 d . . . . .
H6 H 0.6541(18) 0.428(2) -0.2654(17) 0.025(6) Uiso 1 1 d . . . . .
H10 H 0.9044(16) 0.5512(18) -0.0107(14) 0.012(5) Uiso 1 1 d . . . . .
H12A H 0.8197(18) 0.228(2) 0.1289(17) 0.028(6) Uiso 1 1 d . . . . .
H12B H 0.722(2) 0.279(2) 0.1531(17) 0.028(6) Uiso 1 1 d . . . . .
H12C H 0.843(2) 0.326(2) 0.216(2) 0.045(7) Uiso 1 1 d . . . . .
H13A H 0.701(2) 0.643(2) -0.196(2) 0.038(7) Uiso 1 1 d . . . . .
H13B H 0.813(2) 0.684(2) -0.1249(19) 0.040(7) Uiso 1 1 d . . . . .
H13C H 0.708(2) 0.730(2) -0.1094(19) 0.039(7) Uiso 1 1 d . . . . .
H61 H 1.034(4) 0.790(5) 0.343(4) 0.110(17) Uiso 0.8 1 d . . P . .
H91 H 0.8562(15) 0.4826(19) -0.1678(15) 0.015(5) Uiso 1 1 d . . . . .
H92 H 0.9288(17) 0.3902(18) -0.0954(14) 0.013(5) Uiso 1 1 d . . . . .
H141 H 0.6832(16) 0.4779(19) 0.1848(15) 0.017(5) Uiso 1 1 d . . . . .
H142 H 0.5924(19) 0.558(2) 0.1088(16) 0.023(6) Uiso 1 1 d . . . . .
O61A O 1.0043(4) 0.6987(5) 0.3321(4) 0.0245(12) Uiso 0.3 1 d . . P A 1
O62A O 0.7570(6) 0.9547(7) 0.1325(5) 0.0279(16) Uiso 0.2 1 d . . P A 1
OC7A N 0.5443(7) 0.9944(9) 0.0565(7) 0.033(2) Uiso 0.2 1 d . . P B 1
C15A C 0.7474(6) 0.6300(7) 0.1569(6) 0.018(3) Uiso 0.5 1 d . . P A 1
C16A C 0.8424(6) 0.6213(7) 0.2235(5) 0.027(2) Uiso 0.5 1 d . . P A 1
H16A H 0.8648 0.5476 0.2547 0.033 Uiso 0.5 1 calc R U P A 1
C17A C 0.9111(6) 0.7153(6) 0.2500(5) 0.035(2) Uiso 0.5 1 d . . P A 1
C18A C 0.8913(5) 0.8191(6) 0.2092(4) 0.032(2) Uiso 0.5 1 d . . P A 1
H18A H 0.9452 0.8780 0.2235 0.038 Uiso 0.5 1 calc R U P A 1
C19A C 0.7891(7) 0.8395(5) 0.1447(5) 0.030(2) Uiso 0.5 1 d . . P A 1
C20A C 0.7151(7) 0.7457(9) 0.1169(7) 0.037(4) Uiso 0.5 1 d . . P A 1
H20A H 0.6446 0.7588 0.0722 0.044 Uiso 0.5 1 calc R U P A 1
OC7B N 0.5321(11) 1.0647(13) 0.0243(10) 0.062(3) Uiso 0.2 1 d . . P C 2
O61B O 1.0107(2) 0.7164(3) 0.2974(3) 0.0264(8) Uiso 0.5 1 d . . P A 3
C15B C 0.7352(6) 0.6421(7) 0.1482(5) 0.017(3) Uiso 0.5 1 d . . P A 3
C16B C 0.8481(5) 0.6288(6) 0.2085(5) 0.024(2) Uiso 0.5 1 d . . P A 3
H16B H 0.8765 0.5535 0.2324 0.028 Uiso 0.5 1 calc R U P A 3
C17B C 0.9137(5) 0.7286(6) 0.2305(5) 0.027(2) Uiso 0.5 1 d . . P A 3
C18B C 0.8674(5) 0.8393(5) 0.1918(4) 0.0169(15) Uiso 0.5 1 d . . P A 3
H18B H 0.9101 0.9086 0.2068 0.020 Uiso 0.5 1 calc R U P A 3
C19B C 0.7601(5) 0.8465(5) 0.1320(4) 0.0202(17) Uiso 0.5 1 d . . P A 3
H19B H 0.7303 0.9201 0.1046 0.024 Uiso 0.5 1 calc R U P A 3
C20B C 0.6975(7) 0.7474(7) 0.1127(5) 0.018(2) Uiso 0.5 1 d . . P A 3
H20B H 0.6242 0.7542 0.0725 0.022 Uiso 0.5 1 calc R U P A 3


_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 N1 1.229(2) . ?
O2 N1 1.234(2) . ?
O3 C11 1.235(2) . ?
O4 C12 1.404(2) . ?
O4 H4O 0.95(3) . ?
O5 C13 1.249(2) . ?
N1 C1 1.461(3) . ?
N2 C6 1.359(3) . ?
N2 C5 1.368(3) . ?
N2 H2N 0.84(3) . ?
N3 C11 1.341(2) . ?
N3 C12 1.465(2) . ?
N3 C22 1.470(3) . ?
N4 C13 1.325(2) . ?
N4 C10 1.458(2) . ?
N4 C21 1.464(3) . ?
C1 C2 1.376(3) . ?
C1 C8 1.415(3) . ?
C2 C3 1.390(3) . ?
C2 H2 0.94(3) . ?
C3 C4 1.377(3) . ?
C3 H3 0.94(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.95(2) . ?
C5 C8 1.422(3) . ?
C6 C7 1.373(3) . ?
C6 H6 0.93(2) . ?
C7 C8 1.443(3) . ?
C7 C9 1.494(3) . ?
C9 C10 1.556(3) . ?
C9 H91 0.98(2) . ?
C9 H92 0.97(2) . ?
C10 C11 1.506(3) . ?
C10 H10 0.95(2) . ?
C12 C13 1.529(3) . ?
C12 C14 1.554(3) . ?
C14 C15A 1.506(8) . ?
C14 C15B 1.521(8) . ?
C14 H141 1.00(2) . ?
C14 H142 0.99(2) . ?
C21 H13A 0.98(3) . ?
C21 H13B 0.95(3) . ?
C21 H13C 0.99(3) . ?
C22 H12A 0.97(3) . ?
C22 H12B 0.96(2) . ?
C22 H12C 1.04(3) . ?
O61A C17A 1.407(9) . ?
O61A H61 1.10(5) . ?
O62A C19A 1.367(10) . ?
OC7A OC7A 1.672(19) 3_675 ?
C15A C16A 1.303(11) . ?
C15A C20A 1.442(13) . ?
C16A C17A 1.370(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.306(11) . ?
C18A C19A 1.379(10) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.410(12) . ?
C20A H20A 0.9500 . ?
OC7B OC7B 1.72(3) 3_675 ?
O61B C17B 1.327(7) . ?
O61B H61 1.05(6) . ?
C15B C20B 1.329(12) . ?
C15B C16B 1.462(10) . ?
C16B C17B 1.398(10) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.427(9) . ?
C18B C19B 1.393(8) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.370(10) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?

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
C12 O4 H4O 110.0(18) . . ?
O1 N1 O2 123.61(17) . . ?
O1 N1 C1 118.42(16) . . ?
O2 N1 C1 117.89(17) . . ?
C6 N2 C5 108.86(16) . . ?
C6 N2 H2N 126.8(16) . . ?
C5 N2 H2N 122.9(16) . . ?
C11 N3 C12 125.10(16) . . ?
C11 N3 C22 116.77(16) . . ?
C12 N3 C22 117.56(15) . . ?
C13 N4 C10 124.42(16) . . ?
C13 N4 C21 119.32(16) . . ?
C10 N4 C21 116.12(16) . . ?
C2 C1 C8 121.83(19) . . ?
C2 C1 N1 115.62(18) . . ?
C8 C1 N1 122.35(18) . . ?
C1 C2 C3 120.4(2) . . ?
C1 C2 H2 119.5(14) . . ?
C3 C2 H2 120.0(14) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 120.6(15) . . ?
C2 C3 H3 118.5(15) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 H4 121.7(15) . . ?
C5 C4 H4 120.2(15) . . ?
N2 C5 C4 128.40(18) . . ?
N2 C5 C8 107.84(17) . . ?
C4 C5 C8 123.76(18) . . ?
N2 C6 C7 111.13(18) . . ?
N2 C6 H6 120.7(14) . . ?
C7 C6 H6 128.2(14) . . ?
C6 C7 C8 105.58(17) . . ?
C6 C7 C9 123.32(18) . . ?
C8 C7 C9 130.82(17) . . ?
C1 C8 C5 114.96(18) . . ?
C1 C8 C7 138.50(18) . . ?
C5 C8 C7 106.53(16) . . ?
C7 C9 C10 113.20(15) . . ?
C7 C9 H91 110.2(12) . . ?
C10 C9 H91 107.4(12) . . ?
C7 C9 H92 111.7(12) . . ?
C10 C9 H92 107.9(12) . . ?
H91 C9 H92 106.1(16) . . ?
N4 C10 C11 114.30(15) . . ?
N4 C10 C9 110.70(15) . . ?
C11 C10 C9 109.52(16) . . ?
N4 C10 H10 106.7(12) . . ?
C11 C10 H10 107.7(12) . . ?
C9 C10 H10 107.7(12) . . ?
O3 C11 N3 122.07(17) . . ?
O3 C11 C10 118.31(16) . . ?
N3 C11 C10 119.46(16) . . ?
O4 C12 N3 107.23(15) . . ?
O4 C12 C13 109.33(15) . . ?
N3 C12 C13 112.77(15) . . ?
O4 C12 C14 110.62(15) . . ?
N3 C12 C14 110.32(15) . . ?
C13 C12 C14 106.60(16) . . ?
O5 C13 N4 122.05(17) . . ?
O5 C13 C12 117.26(16) . . ?
N4 C13 C12 120.38(16) . . ?
C15A C14 C12 113.7(3) . . ?
C15B C14 C12 114.6(3) . . ?
C15A C14 H141 106.9(12) . . ?
C15B C14 H141 113.5(12) . . ?
C12 C14 H141 106.9(12) . . ?
C15A C14 H142 113.4(13) . . ?
C15B C14 H142 105.9(13) . . ?
C12 C14 H142 107.7(13) . . ?
H141 C14 H142 107.9(17) . . ?
N4 C21 H13A 112.8(15) . . ?
N4 C21 H13B 109.7(16) . . ?
H13A C21 H13B 108(2) . . ?
N4 C21 H13C 108.1(15) . . ?
H13A C21 H13C 109(2) . . ?
H13B C21 H13C 110(2) . . ?
N3 C22 H12A 107.0(14) . . ?
N3 C22 H12B 108.5(14) . . ?
H12A C22 H12B 111.0(19) . . ?
N3 C22 H12C 110.4(15) . . ?
H12A C22 H12C 110(2) . . ?
H12B C22 H12C 110(2) . . ?
C17A O61A H61 100(3) . . ?
C16A C15A C20A 116.5(7) . . ?
C16A C15A C14 124.4(7) . . ?
C20A C15A C14 118.9(7) . . ?
C15A C16A C17A 122.0(7) . . ?
C15A C16A H16A 119.0 . . ?
C17A C16A H16A 119.0 . . ?
C18A C17A C16A 124.5(7) . . ?
C18A C17A O61A 119.3(6) . . ?
C16A C17A O61A 116.0(7) . . ?
C17A C18A C19A 117.2(6) . . ?
C17A C18A H18A 121.4 . . ?
C19A C18A H18A 121.4 . . ?
O62A C19A C18A 116.0(7) . . ?
O62A C19A C20A 121.8(8) . . ?
C18A C19A C20A 119.6(7) . . ?
C19A C20A C15A 119.5(8) . . ?
C19A C20A H20A 120.3 . . ?
C15A C20A H20A 120.3 . . ?
C17B O61B H61 113(3) . . ?
C20B C15B C16B 119.8(7) . . ?
C20B C15B C14 123.4(6) . . ?
C16B C15B C14 116.8(6) . . ?
C17B C16B C15B 119.0(6) . . ?
C17B C16B H16B 120.5 . . ?
C15B C16B H16B 120.5 . . ?
O61B C17B C16B 117.0(6) . . ?
O61B C17B C18B 124.0(6) . . ?
C16B C17B C18B 118.2(5) . . ?
C19B C18B C17B 120.5(5) . . ?
C19B C18B H18B 119.8 . . ?
C17B C18B H18B 119.8 . . ?
C20B C19B C18B 119.9(6) . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C15B C20B C19B 122.6(8) . . ?
C15B C20B H20B 118.7 . . ?
C19B C20B H20B 118.7 . . ?

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
O61A H61 O5 1.10(5) 1.74(6) 2.739(5) 148(5) 4_676
O61B H61 O5 1.05(6) 1.74(6) 2.793(3) 179(5) 4_676
O4 H4O O5 0.95(3) 1.85(3) 2.7911(19) 171(3) 3_665
N2 H2N O2 0.84(3) 2.51(2) 3.043(2) 122.6(19) 4_565
N2 H2N O3 0.84(3) 2.26(3) 2.998(2) 147(2) 4_565

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.050

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1013566'
