 
data_4
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C20 H17 N5 O6' 
_chemical_formula_weight          423.39

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            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_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, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    38.945(2)
_cell_length_b                    4.5998(3)
_cell_length_c                    26.6918(16)
_cell_angle_alpha                 90
_cell_angle_beta                  133.009(2)
_cell_angle_gamma                 90
_cell_volume                      3496.5(4)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used      9971
_cell_measurement_theta_min        3.10
_cell_measurement_theta_max       67.15
 
_exptl_crystal_description       'rod'
_exptl_crystal_colour            'orange'
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     1.609          
_exptl_crystal_F_000              1760
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.633
_exptl_crystal_size_mid           0.079
_exptl_crystal_size_min           0.048
_exptl_absorpt_coefficient_mu     1.029
_shelx_estimated_absorpt_T_min    0.562
_shelx_estimated_absorpt_T_max    0.952
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.6242
_exptl_absorpt_correction_T_max   0.7530
_exptl_absorpt_process_details    'SADABS'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             19562
_diffrn_reflns_av_unetI/netI      0.0262
_diffrn_reflns_av_R_equivalents   0.0392
_diffrn_reflns_limit_h_min        -45
_diffrn_reflns_limit_h_max        46
_diffrn_reflns_limit_k_min        -5
_diffrn_reflns_limit_k_max        5
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          3.103
_diffrn_reflns_theta_max          67.689
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.974
_diffrn_measured_fraction_theta_full  0.974
_diffrn_reflns_Laue_measured_fraction_max    0.974
_diffrn_reflns_Laue_measured_fraction_full   0.974
_diffrn_reflns_point_group_measured_fraction_max   0.974
_diffrn_reflns_point_group_measured_fraction_full  0.974
_reflns_number_total              3100
_reflns_number_gt                 2661
_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.
;
 
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1000P)²+0.7116P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_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      288
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0425
_refine_ls_R_factor_gt            0.0358
_refine_ls_wR_factor_ref          0.1251
_refine_ls_wR_factor_gt           0.1158
_refine_ls_goodness_of_fit_ref    0.989
_refine_ls_restrained_S_all       0.989
_refine_ls_shift/su_max           0.002
_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
C1 C 0.69152(5) 0.9744(3) 0.20806(8) 0.0249(3) Uani 1 1 d . . . . .
C2 C 0.62927(5) 0.6015(3) 0.14502(7) 0.0243(3) Uani 1 1 d . . . . .
C3 C 0.63917(5) 0.5386(3) 0.20788(8) 0.0236(3) Uani 1 1 d . . . . .
C4 C 0.68038(5) 0.6736(3) 0.27224(8) 0.0232(3) Uani 1 1 d . . . . .
C5 C 0.64631(5) 0.8901(4) 0.08709(8) 0.0289(4) Uani 1 1 d . . . . .
H8 H 0.620445 1.030170 0.059364 0.043 Uiso 1 1 calc R U . . .
H9 H 0.637661 0.712285 0.060487 0.043 Uiso 1 1 calc R U . . .
H7 H 0.674514 0.974432 0.099964 0.043 Uiso 1 1 calc R U . . .
C6 C 0.74311(5) 1.0318(4) 0.33226(8) 0.0270(4) Uani 1 1 d . . . . .
H11 H 0.769628 0.896289 0.360155 0.040 Uiso 1 1 calc R U . . .
H12 H 0.734292 1.090042 0.357520 0.040 Uiso 1 1 calc R U . . .
H10 H 0.752163 1.204161 0.321974 0.040 Uiso 1 1 calc R U . . .
C7 C 0.61235(5) 0.3437(3) 0.20859(7) 0.0232(3) Uani 1 1 d . . . . .
C8 C 0.56545(5) 0.2104(3) 0.15529(7) 0.0235(3) Uani 1 1 d . . . . .
C9 C 0.53031(5) 0.2618(4) 0.08552(8) 0.0284(4) Uani 1 1 d . . . . .
H6 H 0.535551 0.389774 0.063365 0.034 Uiso 1 1 calc R U . . .
C10 C 0.48725(5) 0.1230(4) 0.04841(8) 0.0307(4) Uani 1 1 d . . . . .
H13 H 0.462903 0.155978 0.000526 0.037 Uiso 1 1 calc R U . . .
C11 C 0.47968(5) -0.0622(4) 0.08069(8) 0.0302(4) Uani 1 1 d . . . . .
H5 H 0.450264 -0.158082 0.054435 0.036 Uiso 1 1 calc R U . . .
C12 C 0.51412(5) -0.1114(4) 0.15067(8) 0.0288(4) Uani 1 1 d . . . . .
H4 H 0.508189 -0.236093 0.172420 0.035 Uiso 1 1 calc R U . . .
C13 C 0.55740(5) 0.0241(3) 0.18854(7) 0.0235(3) Uani 1 1 d . . . . .
C14 C 0.59937(5) 0.0381(3) 0.26291(8) 0.0228(3) Uani 1 1 d . . . . .
C15 C 0.64170(5) -0.3417(3) 0.44297(8) 0.0274(4) Uani 1 1 d . . . . .
C16 C 0.65728(5) -0.0056(4) 0.38897(8) 0.0248(3) Uani 1 1 d . . . . .
C17 C 0.61336(5) -0.0988(3) 0.32112(7) 0.0235(3) Uani 1 1 d . . . . .
C18 C 0.58601(5) -0.3321(3) 0.31683(8) 0.0246(3) Uani 1 1 d . . . . .
C19 C 0.57070(5) -0.6311(4) 0.37632(8) 0.0285(4) Uani 1 1 d . . . . .
H1 H 0.584383 -0.825548 0.386524 0.043 Uiso 1 1 calc R U . . .
H2 H 0.538951 -0.630514 0.330565 0.043 Uiso 1 1 calc R U . . .
H3 H 0.569245 -0.578165 0.410401 0.043 Uiso 1 1 calc R U . . .
C20 C 0.71416(5) -0.0652(4) 0.51429(8) 0.0336(4) Uani 1 1 d . . . . .
H14 H 0.707786 0.062468 0.536546 0.050 Uiso 1 1 calc R U . . .
H15 H 0.734314 0.036331 0.510286 0.050 Uiso 1 1 calc R U . . .
H16 H 0.730032 -0.241616 0.541796 0.050 Uiso 1 1 calc R U . . .
H17 H 0.6561(7) 0.297(4) 0.3135(11) 0.045(6) Uiso 1 1 d . . . . .
N1 N 0.62817(4) 0.2385(3) 0.26935(6) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.70299(4) 0.8891(3) 0.26795(6) 0.0242(3) Uani 1 1 d . . . . .
N3 N 0.65576(4) 0.8202(3) 0.14930(6) 0.0253(3) Uani 1 1 d . . . . .
N4 N 0.66958(4) -0.1446(3) 0.44553(6) 0.0265(3) Uani 1 1 d . . . . .
N5 N 0.59994(4) -0.4199(3) 0.37852(6) 0.0258(3) Uani 1 1 d . . . . .
O1 O 0.71156(4) 1.1723(2) 0.20718(6) 0.0303(3) Uani 1 1 d . . . . .
O2 O 0.69491(3) 0.6135(2) 0.32873(5) 0.0262(3) Uani 1 1 d . . . . .
O3 O 0.60043(3) 0.4707(3) 0.09111(5) 0.0295(3) Uani 1 1 d . . . . .
O4 O 0.68299(3) 0.1872(2) 0.39874(5) 0.0296(3) Uani 1 1 d . . . . .
O5 O 0.65291(4) -0.4415(3) 0.49449(6) 0.0376(3) Uani 1 1 d . . . . .
O6 O 0.55251(3) -0.4538(2) 0.26433(5) 0.0298(3) Uani 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
C1 O1 1.2096(19) . ?
C1 N3 1.387(2) . ?
C1 N2 1.3912(19) . ?
C2 O3 1.2204(18) . ?
C2 N3 1.3885(19) . ?
C2 C3 1.472(2) . ?
C3 C7 1.386(2) . ?
C3 C4 1.467(2) . ?
C4 O2 1.2273(18) . ?
C4 N2 1.3812(19) . ?
C5 N3 1.4703(19) . ?
C5 H8 0.9800 . ?
C5 H9 0.9800 . ?
C5 H7 0.9800 . ?
C6 N2 1.4696(19) . ?
C6 H11 0.9800 . ?
C6 H12 0.9800 . ?
C6 H10 0.9800 . ?
C7 N1 1.372(2) . ?
C7 C8 1.480(2) . ?
C8 C9 1.386(2) . ?
C8 C13 1.414(2) . ?
C9 C10 1.391(2) . ?
C9 H6 0.9500 . ?
C10 C11 1.379(2) . ?
C10 H13 0.9500 . ?
C11 C12 1.386(2) . ?
C11 H5 0.9500 . ?
C12 C13 1.388(2) . ?
C12 H4 0.9500 . ?
C13 C14 1.480(2) . ?
C14 N1 1.3689(19) . ?
C14 C17 1.397(2) . ?
C15 O5 1.2138(19) . ?
C15 N4 1.380(2) . ?
C15 N5 1.384(2) . ?
C16 O4 1.2251(19) . ?
C16 N4 1.390(2) . ?
C16 C17 1.471(2) . ?
C17 C18 1.460(2) . ?
C18 O6 1.2187(19) . ?
C18 N5 1.396(2) . ?
C19 N5 1.4671(19) . ?
C19 H1 0.9800 . ?
C19 H2 0.9800 . ?
C19 H3 0.9800 . ?
C20 N4 1.473(2) . ?
C20 H14 0.9800 . ?
C20 H15 0.9800 . ?
C20 H16 0.9800 . ?
N1 H17 0.95(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
O1 C1 N3 121.77(14) . . ?
O1 C1 N2 121.94(14) . . ?
N3 C1 N2 116.29(13) . . ?
O3 C2 N3 119.27(13) . . ?
O3 C2 C3 124.18(14) . . ?
N3 C2 C3 116.52(13) . . ?
C7 C3 C4 119.37(13) . . ?
C7 C3 C2 121.94(14) . . ?
C4 C3 C2 118.58(13) . . ?
O2 C4 N2 118.54(13) . . ?
O2 C4 C3 124.24(13) . . ?
N2 C4 C3 117.19(13) . . ?
N3 C5 H8 109.5 . . ?
N3 C5 H9 109.5 . . ?
H8 C5 H9 109.5 . . ?
N3 C5 H7 109.5 . . ?
H8 C5 H7 109.5 . . ?
H9 C5 H7 109.5 . . ?
N2 C6 H11 109.5 . . ?
N2 C6 H12 109.5 . . ?
H11 C6 H12 109.5 . . ?
N2 C6 H10 109.5 . . ?
H11 C6 H10 109.5 . . ?
H12 C6 H10 109.5 . . ?
N1 C7 C3 120.63(13) . . ?
N1 C7 C8 104.77(12) . . ?
C3 C7 C8 134.58(14) . . ?
C9 C8 C13 120.56(13) . . ?
C9 C8 C7 131.38(14) . . ?
C13 C8 C7 107.71(12) . . ?
C8 C9 C10 118.97(14) . . ?
C8 C9 H6 120.5 . . ?
C10 C9 H6 120.5 . . ?
C11 C10 C9 120.43(15) . . ?
C11 C10 H13 119.8 . . ?
C9 C10 H13 119.8 . . ?
C10 C11 C12 121.32(14) . . ?
C10 C11 H5 119.3 . . ?
C12 C11 H5 119.3 . . ?
C11 C12 C13 119.10(14) . . ?
C11 C12 H4 120.4 . . ?
C13 C12 H4 120.4 . . ?
C12 C13 C8 119.59(14) . . ?
C12 C13 C14 132.67(14) . . ?
C8 C13 C14 107.50(12) . . ?
N1 C14 C17 119.94(13) . . ?
N1 C14 C13 104.98(13) . . ?
C17 C14 C13 135.07(14) . . ?
O5 C15 N4 121.98(15) . . ?
O5 C15 N5 121.29(14) . . ?
N4 C15 N5 116.73(13) . . ?
O4 C16 N4 118.41(14) . . ?
O4 C16 C17 124.64(14) . . ?
N4 C16 C17 116.94(13) . . ?
C14 C17 C18 122.26(13) . . ?
C14 C17 C16 118.78(13) . . ?
C18 C17 C16 118.96(13) . . ?
O6 C18 N5 118.25(14) . . ?
O6 C18 C17 125.39(14) . . ?
N5 C18 C17 116.36(13) . . ?
N5 C19 H1 109.5 . . ?
N5 C19 H2 109.5 . . ?
H1 C19 H2 109.5 . . ?
N5 C19 H3 109.5 . . ?
H1 C19 H3 109.5 . . ?
H2 C19 H3 109.5 . . ?
N4 C20 H14 109.5 . . ?
N4 C20 H15 109.5 . . ?
H14 C20 H15 109.5 . . ?
N4 C20 H16 109.5 . . ?
H14 C20 H16 109.5 . . ?
H15 C20 H16 109.5 . . ?
C14 N1 C7 114.85(13) . . ?
C14 N1 H17 119.7(12) . . ?
C7 N1 H17 125.4(12) . . ?
C4 N2 C1 125.07(13) . . ?
C4 N2 C6 116.98(12) . . ?
C1 N2 C6 117.92(12) . . ?
C1 N3 C2 125.47(12) . . ?
C1 N3 C5 116.74(12) . . ?
C2 N3 C5 117.76(12) . . ?
C15 N4 C16 124.89(13) . . ?
C15 N4 C20 116.33(13) . . ?
C16 N4 C20 118.66(13) . . ?
C15 N5 C18 124.92(13) . . ?
C15 N5 C19 116.32(12) . . ?
C18 N5 C19 118.53(13) . . ?
 
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 C2 C3 C7 -7.4(2) . . . . ?
N3 C2 C3 C7 174.18(13) . . . . ?
O3 C2 C3 C4 168.86(13) . . . . ?
N3 C2 C3 C4 -9.58(19) . . . . ?
C7 C3 C4 O2 4.5(2) . . . . ?
C2 C3 C4 O2 -171.87(13) . . . . ?
C7 C3 C4 N2 -173.22(13) . . . . ?
C2 C3 C4 N2 10.44(19) . . . . ?
C4 C3 C7 N1 -11.3(2) . . . . ?
C2 C3 C7 N1 164.95(13) . . . . ?
C4 C3 C7 C8 166.61(15) . . . . ?
C2 C3 C7 C8 -17.2(3) . . . . ?
N1 C7 C8 C9 170.82(16) . . . . ?
C3 C7 C8 C9 -7.3(3) . . . . ?
N1 C7 C8 C13 -2.22(15) . . . . ?
C3 C7 C8 C13 179.67(16) . . . . ?
C13 C8 C9 C10 -1.2(2) . . . . ?
C7 C8 C9 C10 -173.47(15) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C10 C11 C12 C13 -1.4(2) . . . . ?
C11 C12 C13 C8 0.4(2) . . . . ?
C11 C12 C13 C14 174.13(16) . . . . ?
C9 C8 C13 C12 0.9(2) . . . . ?
C7 C8 C13 C12 174.83(13) . . . . ?
C9 C8 C13 C14 -174.27(13) . . . . ?
C7 C8 C13 C14 -0.32(15) . . . . ?
C12 C13 C14 N1 -171.51(16) . . . . ?
C8 C13 C14 N1 2.76(15) . . . . ?
C12 C13 C14 C17 8.3(3) . . . . ?
C8 C13 C14 C17 -177.47(16) . . . . ?
N1 C14 C17 C18 -174.51(13) . . . . ?
C13 C14 C17 C18 5.7(3) . . . . ?
N1 C14 C17 C16 5.2(2) . . . . ?
C13 C14 C17 C16 -174.59(15) . . . . ?
O4 C16 C17 C14 0.3(2) . . . . ?
N4 C16 C17 C14 179.14(13) . . . . ?
O4 C16 C17 C18 179.99(14) . . . . ?
N4 C16 C17 C18 -1.2(2) . . . . ?
C14 C17 C18 O6 9.4(2) . . . . ?
C16 C17 C18 O6 -170.27(13) . . . . ?
C14 C17 C18 N5 -170.63(12) . . . . ?
C16 C17 C18 N5 9.70(19) . . . . ?
C17 C14 N1 C7 175.67(12) . . . . ?
C13 C14 N1 C7 -4.51(16) . . . . ?
C3 C7 N1 C14 -177.26(13) . . . . ?
C8 C7 N1 C14 4.31(16) . . . . ?
O2 C4 N2 C1 177.87(12) . . . . ?
C3 C4 N2 C1 -4.3(2) . . . . ?
O2 C4 N2 C6 -0.19(19) . . . . ?
C3 C4 N2 C6 177.63(12) . . . . ?
O1 C1 N2 C4 177.19(13) . . . . ?
N3 C1 N2 C4 -2.7(2) . . . . ?
O1 C1 N2 C6 -4.8(2) . . . . ?
N3 C1 N2 C6 175.32(12) . . . . ?
O1 C1 N3 C2 -176.25(13) . . . . ?
N2 C1 N3 C2 3.7(2) . . . . ?
O1 C1 N3 C5 5.6(2) . . . . ?
N2 C1 N3 C5 -174.48(12) . . . . ?
O3 C2 N3 C1 -176.00(13) . . . . ?
C3 C2 N3 C1 2.5(2) . . . . ?
O3 C2 N3 C5 2.1(2) . . . . ?
C3 C2 N3 C5 -179.35(12) . . . . ?
O5 C15 N4 C16 -174.86(14) . . . . ?
N5 C15 N4 C16 4.8(2) . . . . ?
O5 C15 N4 C20 1.0(2) . . . . ?
N5 C15 N4 C20 -179.37(13) . . . . ?
O4 C16 N4 C15 172.47(14) . . . . ?
C17 C16 N4 C15 -6.4(2) . . . . ?
O4 C16 N4 C20 -3.3(2) . . . . ?
C17 C16 N4 C20 177.79(13) . . . . ?
O5 C15 N5 C18 -175.14(14) . . . . ?
N4 C15 N5 C18 5.2(2) . . . . ?
O5 C15 N5 C19 -0.8(2) . . . . ?
N4 C15 N5 C19 179.60(13) . . . . ?
O6 C18 N5 C15 167.79(13) . . . . ?
C17 C18 N5 C15 -12.2(2) . . . . ?
O6 C18 N5 C19 -6.5(2) . . . . ?
C17 C18 N5 C19 173.55(12) . . . . ?
 
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 H17 O4  0.95(2) 1.81(2) 2.5460(16) 132.3(17) .
N1 H17 O2  0.95(2) 1.93(2) 2.5735(16) 123.2(16) .
C20 H16 O2  0.98 2.66 3.1472(19) 111.3 7_656
C6 H11 O1  0.98 2.57 3.0812(18) 112.2 4_645
C5 H9 O5  0.98 2.54 3.3616(19) 141.8 6
C5 H8 O3  0.98 2.52 3.255(2) 132.1 1_565
N1 H17 O4  0.95(2) 1.81(2) 2.5460(16) 132.3(17) .
N1 H17 O2  0.95(2) 1.93(2) 2.5735(16) 123.2(16) .
C20 H16 O2  0.98 2.66 3.1472(19) 111.3 7_656
C6 H11 O1  0.98 2.57 3.0812(18) 112.2 4_645
C5 H9 O5  0.98 2.54 3.3616(19) 141.8 6
C5 H8 O3  0.98 2.52 3.255(2) 132.1 1_565
N1 H17 O2  0.95(2) 1.93(2) 2.5735(16) 123.2(16) .
N1 H17 O4  0.95(2) 1.81(2) 2.5460(16) 132.3(17) .
C20 H16 O2  0.98 2.66 3.1472(19) 111.3 7_656
C6 H11 O1  0.98 2.57 3.0812(18) 112.2 4_645
C5 H9 O5  0.98 2.54 3.3616(19) 141.8 6
C5 H8 O3  0.98 2.52 3.255(2) 132.1 1_565
C5 H8 O3  0.98 2.52 3.255(2) 132.1 1_565
C5 H9 O5  0.98 2.54 3.3616(19) 141.8 6
C6 H11 O1  0.98 2.57 3.0812(18) 112.2 4_645
C20 H16 O2  0.98 2.66 3.1472(19) 111.3 7_656
N1 H17 O2  0.95(2) 1.93(2) 2.5735(16) 123.2(16) .
N1 H17 O4  0.95(2) 1.81(2) 2.5460(16) 132.3(17) .
 
_refine_diff_density_max    0.230
_refine_diff_density_min   -0.216
_refine_diff_density_rms    0.046



