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     0.67452   0.46768   0.36933   0.00000  Uiso   1.00
O2     O     0.78557   0.59803   0.26584   0.00000  Uiso   1.00
O3     O     1.05012   0.60572   0.50963   0.00000  Uiso   1.00
O4     O     1.11158   0.98317   0.35267   0.00000  Uiso   1.00
C1     C     0.98674   0.70131   0.37506   0.00000  Uiso   1.00
C2     C     0.99728   0.85989   0.24059   0.00000  Uiso   1.00
H1     H     1.07193   0.88955   0.19345   0.00000  Uiso   1.00
C3     C     1.11052   0.87417   0.33250   0.00000  Uiso   1.00
C4     C     1.03372   0.81599   0.40128   0.00000  Uiso   1.00
H2     H     1.13080   0.81802   0.46361   0.00000  Uiso   1.00
C5     C     0.85263   0.70104   0.28823   0.00000  Uiso   1.00
C6     C     0.90957   0.64753   0.44549   0.00000  Uiso   1.00
C7     C     0.94307   0.74496   0.21872   0.00000  Uiso   1.00
H3     H     0.85146   0.74110   0.15467   0.00000  Uiso   1.00
H4     H     0.99995   0.56574   0.54961   0.00000  Uiso   1.00
H5     H     1.15144   1.02384   0.30908   0.00000  Uiso   1.00
H6     H     0.71031   0.58071   0.30468   0.00000  Uiso   1.00
O5     O     0.41298   0.21007   0.62684   0.00000  Uiso   1.00
O6     O     0.79413   0.56020   0.60394   0.00000  Uiso   1.00
N1     N     0.47877   0.38324   0.53465   0.00000  Uiso   1.00
C8     C     0.64341   0.37830   0.59954   0.00000  Uiso   1.00
C9     C     0.55485   0.23962   0.69653   0.00000  Uiso   1.00
C10    C     0.75403   0.38800   0.75989   0.00000  Uiso   1.00
H7     H     0.78507   0.47199   0.75389   0.00000  Uiso   1.00
C11    C     0.59638   0.35690   0.68752   0.00000  Uiso   1.00
C12    C     0.39815   0.09940   0.61236   0.00000  Uiso   1.00
H8     H     0.30984   0.06762   0.65225   0.00000  Uiso   1.00
H9     H     0.52859   0.06102   0.63307   0.00000  Uiso   1.00
C13    C     0.71406   0.36695   0.84949   0.00000  Uiso   1.00
H10    H     0.83256   0.38561   0.90005   0.00000  Uiso   1.00
C14    C     0.66196   0.25153   0.85795   0.00000  Uiso   1.00
H11    H     0.62600   0.24007   0.92119   0.00000  Uiso   1.00
C15    C     0.50409   0.22311   0.78447   0.00000  Uiso   1.00
H12    H     0.46338   0.14085   0.79083   0.00000  Uiso   1.00
C16    C     0.32359   0.07709   0.51656   0.00000  Uiso   1.00
H13    H     0.19078   0.11213   0.49575   0.00000  Uiso   1.00
H14    H     0.31304  -0.00816   0.50342   0.00000  Uiso   1.00
H15    H     0.40990   0.11185   0.47674   0.00000  Uiso   1.00
H16    H     0.50626   0.40154   0.47700   0.00000  Uiso   1.00
H17    H     0.42396   0.31090   0.52889   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      2.998   .     S
O2     C5      1.420   .     S
O2     H6      0.955   .     S
O3     C6      1.416   .     S
O3     H4      0.953   .     S
O4     C3      1.417   .     S
O4     H5      0.961   .     S
C1     C4      1.532   .     S
C1     C5      1.527   .     S
C1     C6      1.528   .     S
C2     H1      1.100   .     S
C2     C3      1.532   .     S
C2     C7      1.534   .     S
C3     C4      1.531   .     S
C4     H2      1.100   .     S
C5     C7      1.525   .     S
C7     H3      1.101   .     S
O5     C9      1.424   .     S
O5     C12     1.421   .     S
O6     C8      2.576   .     S
N1     C8      1.451   .     S
N1     H16     1.003   .     S
N1     H17     1.005   .     S
C8     C11     1.530   .     S
C9     C11     1.533   .     S
C9     C15     1.533   .     S
C10    H7      1.099   .     S
C10    C11     1.529   .     S
C10    C13     1.531   .     S
C12    H8      1.098   .     S
C12    H9      1.103   .     S
C12    C16     1.521   .     S
C13    H10     1.101   .     S
C13    C14     1.530   .     S
C14    H11     1.100   .     S
C14    C15     1.532   .     S
C15    H12     1.099   .     S
C16    H13     1.101   .     S
C16    H14     1.099   .     S
C16    H15     1.101   .     S
