data_QULLUF01
_symmetry_space_group_name_H-M    'P21/C'
_symmetry_Int_Tables_number       14
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y+1/2,-z+1/2
  -x,-y,-z
  x,-y+1/2,z+1/2
_cell_length_a                    7.7217
_cell_length_b                    12.6680
_cell_length_c                    15.7490
_cell_angle_alpha                 90.0000
_cell_angle_beta                  102.4400
_cell_angle_gamma                 90.0000
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
O1     O     0.78043   0.51715   0.42734   0.00000  Uiso   1.00
O2     O     0.79661   0.54759   0.26121   0.00000  Uiso   1.00
O3     O     0.87810   0.64575   0.52229   0.00000  Uiso   1.00
O4     O     1.11774   0.93016   0.36841   0.00000  Uiso   1.00
C1     C     0.90929   0.67300   0.37755   0.00000  Uiso   1.00
C2     C     1.00579   0.80474   0.25371   0.00000  Uiso   1.00
H1     H     1.04271   0.85554   0.20383   0.00000  Uiso   1.00
C3     C     1.04091   0.83636   0.34043   0.00000  Uiso   1.00
C4     C     0.99254   0.76893   0.40138   0.00000  Uiso   1.00
H2     H     1.02036   0.79572   0.46940   0.00000  Uiso   1.00
C5     C     0.87649   0.64141   0.29041   0.00000  Uiso   1.00
C6     C     0.85029   0.60363   0.44130   0.00000  Uiso   1.00
C7     C     0.92523   0.70844   0.22937   0.00000  Uiso   1.00
H3     H     0.89967   0.68487   0.16057   0.00000  Uiso   1.00
H4     H     0.82674   0.60119   0.56054   0.00000  Uiso   1.00
H5     H     1.13750   0.96968   0.31962   0.00000  Uiso   1.00
H6     H     0.74966   0.51904   0.30791   0.00000  Uiso   1.00
O5     O     0.47364   0.24303   0.61128   0.00000  Uiso   1.00
O6     O     0.71441   0.53685   0.62603   0.00000  Uiso   1.00
N1     N     0.63082   0.39355   0.54800   0.00000  Uiso   1.00
C8     C     0.66612   0.44510   0.62491   0.00000  Uiso   1.00
C9     C     0.55301   0.28173   0.69293   0.00000  Uiso   1.00
C10    C     0.72127   0.41657   0.78375   0.00000  Uiso   1.00
H7     H     0.79533   0.49132   0.79172   0.00000  Uiso   1.00
C11    C     0.64454   0.37886   0.70093   0.00000  Uiso   1.00
C12    C     0.42310   0.13442   0.60294   0.00000  Uiso   1.00
H8     H     0.31620   0.12049   0.63783   0.00000  Uiso   1.00
H9     H     0.53650   0.08464   0.63352   0.00000  Uiso   1.00
C13    C     0.71151   0.36074   0.85820   0.00000  Uiso   1.00
H10    H     0.77512   0.39139   0.92266   0.00000  Uiso   1.00
C14    C     0.62040   0.26523   0.84996   0.00000  Uiso   1.00
H11    H     0.60955   0.22047   0.90818   0.00000  Uiso   1.00
C15    C     0.54153   0.22635   0.76829   0.00000  Uiso   1.00
H12    H     0.46829   0.15157   0.76561   0.00000  Uiso   1.00
C16    C     0.35928   0.10512   0.50750   0.00000  Uiso   1.00
H13    H     0.24452   0.15400   0.47784   0.00000  Uiso   1.00
H14    H     0.31961   0.02183   0.49954   0.00000  Uiso   1.00
H15    H     0.46474   0.11911   0.47178   0.00000  Uiso   1.00
H16    H     0.65093   0.43375   0.49583   0.00000  Uiso   1.00
H17    H     0.59428   0.31732   0.54424   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1     C6      1.220   .     D
O2     C5      1.372   .     S
O2     H6      0.958   .     S
O3     C6      1.356   .     S
O3     H4      0.970   .     S
O4     C3      1.359   .     S
O4     H5      0.956   .     S
C1     C4      1.388   .     A
C1     C5      1.399   .     A
C1     C6      1.478   .     S
C2     H1      1.100   .     S
C2     C3      1.393   .     A
C2     C7      1.386   .     A
C3     C4      1.395   .     A
C4     H2      1.100   .     S
C5     C7      1.394   .     A
C7     H3      1.100   .     S
O5     C9      1.389   .     S
O5     C12     1.428   .     S
O6     C8      1.220   .     D
N1     C8      1.351   .     S
N1     H16     1.007   .     S
N1     H17     1.004   .     S
C8     C11     1.500   .     S
C9     C11     1.411   .     A
C9     C15     1.398   .     A
C10    H7      1.099   .     S
C10    C11     1.395   .     A
C10    C13     1.385   .     A
C12    H8      1.100   .     S
C12    H9      1.102   .     S
C12    C16     1.523   .     S
C13    H10     1.099   .     S
C13    C14     1.392   .     A
C14    H11     1.097   .     S
C14    C15     1.389   .     A
C15    H12     1.099   .     S
C16    H13     1.099   .     S
C16    H14     1.098   .     S
C16    H15     1.099   .     S
