data_QULLUF
_symmetry_space_group_name_H-M    'P-1'
_symmetry_Int_Tables_number       2
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a                    8.0485
_cell_length_b                    9.1139
_cell_length_c                    22.6070
_cell_angle_alpha                 94.1300
_cell_angle_beta                  91.5200
_cell_angle_gamma                 113.9400
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     0.95856   0.80395   0.74603   0.00000  Uiso   1.00
O2     O     0.18254   0.98453   0.85660   0.00000  Uiso   1.00
O3     O     0.24060   0.70114   0.78448   0.00000  Uiso   1.00
O4     O     0.65795   1.04759   0.90377   0.00000  Uiso   1.00
C1     C     0.56155   0.85640   0.81413   0.00000  Uiso   1.00
C2     C     0.75191   0.85396   0.81515   0.00000  Uiso   1.00
H1     H     0.85678   0.97666   0.82673   0.00000  Uiso   1.00
C3     C     0.45027   0.61173   0.73693   0.00000  Uiso   1.00
H2     H     0.35147   0.48513   0.72951   0.00000  Uiso   1.00
C4     C     0.64306   0.61811   0.73995   0.00000  Uiso   1.00
H3     H     0.66863   0.56928   0.69696   0.00000  Uiso   1.00
C5     C     0.77932   0.79301   0.75305   0.00000  Uiso   1.00
C6     C     0.51459   0.90919   0.87497   0.00000  Uiso   1.00
C7     C     0.41019   0.68969   0.79403   0.00000  Uiso   1.00
H4     H     0.95527   0.75880   0.70584   0.00000  Uiso   1.00
H5     H     0.22158   0.76299   0.81731   0.00000  Uiso   1.00
H6     H     0.61507   1.07505   0.94049   0.00000  Uiso   1.00
O5     O     0.74180   0.66507   0.49262   0.00000  Uiso   1.00
O6     O     1.20779   0.58473   0.65108   0.00000  Uiso   1.00
C8     C     0.82134   0.51201   0.56195   0.00000  Uiso   1.00
N1     N     0.91691   0.76437   0.62110   0.00000  Uiso   1.00
C9     C     0.87045   0.36739   0.56670   0.00000  Uiso   1.00
H7     H     0.90075   0.35814   0.61368   0.00000  Uiso   1.00
C10    C     0.98561   0.66559   0.58472   0.00000  Uiso   1.00
C11    C     0.77485   0.52376   0.49690   0.00000  Uiso   1.00
C12    C     0.61079   0.36916   0.47356   0.00000  Uiso   1.00
H8     H     0.57100   0.37646   0.42732   0.00000  Uiso   1.00
C13    C     0.71355   0.21094   0.54117   0.00000  Uiso   1.00
H9     H     0.75593   0.11049   0.54266   0.00000  Uiso   1.00
C14    C     0.66066   0.22441   0.47685   0.00000  Uiso   1.00
H10    H     0.54350   0.11332   0.46018   0.00000  Uiso   1.00
C15    C     0.73656   0.70624   0.43323   0.00000  Uiso   1.00
H11    H     0.60408   0.62628   0.41086   0.00000  Uiso   1.00
H12    H     0.84274   0.68613   0.40861   0.00000  Uiso   1.00
C16    C     0.76678   0.88215   0.43289   0.00000  Uiso   1.00
H13    H     0.66057   0.90406   0.45663   0.00000  Uiso   1.00
H14    H     0.76431   0.91613   0.38736   0.00000  Uiso   1.00
H15    H     0.89955   0.96003   0.45556   0.00000  Uiso   1.00
H16    H     0.81943   0.77858   0.59639   0.00000  Uiso   1.00
H17    H     1.01277   0.87774   0.62909   0.00000  Uiso   1.00
O7     O     0.94843   1.09141   0.67434   0.00000  Uiso   1.00
O8     O     1.57856   1.30783   0.65223   0.00000  Uiso   1.00
O9     O     0.27720   1.07585   0.74288   0.00000  Uiso   1.00
C17    C     0.78312   1.17418   0.74844   0.00000  Uiso   1.00
O10    O     0.92555   1.46502   0.74451   0.00000  Uiso   1.00
C18    C     0.78745   1.11671   0.68335   0.00000  Uiso   1.00
C19    C     0.60526   1.19539   0.75931   0.00000  Uiso   1.00
H18    H     0.60051   1.22697   0.80693   0.00000  Uiso   1.00
C20    C     0.95107   1.33213   0.76537   0.00000  Uiso   1.00
C21    C     0.44595   0.98332   0.67420   0.00000  Uiso   1.00
H19    H     0.32733   0.86957   0.66161   0.00000  Uiso   1.00
C22    C     0.62158   0.95794   0.66698   0.00000  Uiso   1.00
H20    H     0.62695   0.91398   0.62080   0.00000  Uiso   1.00
C23    C     0.43483   1.04274   0.73854   0.00000  Uiso   1.00
H21    H     0.16980   0.97677   0.74061   0.00000  Uiso   1.00
H22    H     1.05170   1.18417   0.69035   0.00000  Uiso   1.00
H23    H     1.03376   1.56122   0.75488   0.00000  Uiso   1.00
C24    C     0.53721   1.30550   0.98083   0.00000  Uiso   1.00
C25    C     0.64248   1.64623   1.13514   0.00000  Uiso   1.00
H24    H     0.67389   1.70051   1.18132   0.00000  Uiso   1.00
C26    C     0.80229   1.61059   1.11406   0.00000  Uiso   1.00
H25    H     0.92406   1.72502   1.11550   0.00000  Uiso   1.00
C27    C    -0.05327   1.16062   1.03244   0.00000  Uiso   1.00
H26    H    -0.07028   1.04100   1.04464   0.00000  Uiso   1.00
H27    H    -0.02404   1.16667   0.98517   0.00000  Uiso   1.00
H28    H    -0.18072   1.17591   1.03809   0.00000  Uiso   1.00
H29    H     0.33065   1.11602   1.00761   0.00000  Uiso   1.00
H30    H     0.36501   1.09419   0.93900   0.00000  Uiso   1.00
O11    O     0.26499   1.26227   1.06476   0.00000  Uiso   1.00
O12    O     0.84225   1.35698   0.91037   0.00000  Uiso   1.00
N2     N     0.43049   1.13350   0.97922   0.00000  Uiso   1.00
C28    C     0.58752   1.37298   1.04604   0.00000  Uiso   1.00
C29    C     0.42721   1.40711   1.06895   0.00000  Uiso   1.00
C30    C     0.10374   1.28932   1.07038   0.00000  Uiso   1.00
H31    H     0.12518   1.40726   1.05561   0.00000  Uiso   1.00
H32    H     0.07253   1.29070   1.11754   0.00000  Uiso   1.00
C31    C     0.46980   1.49014   1.13227   0.00000  Uiso   1.00
H33    H     0.35529   1.51753   1.14680   0.00000  Uiso   1.00
C32    C     0.76029   1.52978   1.05036   0.00000  Uiso   1.00
H34    H     0.87529   1.50281   1.03611   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     C5      1.419   .     S
O1     H4      0.965   .     S
O2     C6      3.043   .     S
O3     C7      1.423   .     S
O3     H5      0.953   .     S
O4     C6      1.417   .     S
O4     H6      0.962   .     S
C1     C2      1.541   .     S
C1     C6      1.532   .     S
C1     C7      1.539   .     S
C2     H1      1.101   .     S
C2     C5      1.527   .     S
C3     H2      1.101   .     S
C3     C4      1.529   .     S
C3     C7      1.533   .     S
C4     H3      1.099   .     S
C4     C5      1.526   .     S
O5     C11     1.426   .     S
O5     C15     1.424   .     S
O6     C10     2.660   .     S
C8     C9      1.532   .     S
C8     C10     1.527   .     S
C8     C11     1.530   .     S
N1     C10     1.454   .     S
N1     H16     1.007   .     S
N1     H17     1.007   .     S
C9     H7      1.100   .     S
C9     C13     1.530   .     S
C11    C12     1.534   .     S
C12    H8      1.100   .     S
C12    C14     1.533   .     S
C13    H9      1.101   .     S
C13    C14     1.532   .     S
C14    H10     1.099   .     S
C15    H11     1.101   .     S
C15    H12     1.101   .     S
C15    C16     1.522   .     S
C16    H13     1.098   .     S
C16    H14     1.098   .     S
C16    H15     1.101   .     S
O7     C18     1.422   .     S
O7     H22     0.952   .     S
O8     C20     5.797   .     S
O9     C23     1.422   .     S
O9     H21     0.961   .     S
C17    C18     1.532   .     S
C17    C19     1.544   .     S
C17    C20     1.536   .     S
O10    C20     1.418   .     S
O10    H23     0.960   .     S
C18    C22     1.530   .     S
C19    H18     1.100   .     S
C19    C23     1.536   .     S
C21    H19     1.099   .     S
C21    C22     1.533   .     S
C21    C23     1.533   .     S
C22    H20     1.099   .     S
C24    O12     2.857   .     S
C24    N2      1.447   .     S
C24    C28     1.533   .     S
C25    H24     1.099   .     S
C25    C26     1.529   .     S
C25    C31     1.529   .     S
C26    H25     1.101   .     S
C26    C32     1.533   .     S
C27    H26     1.099   .     S
C27    H27     1.101   .     S
C27    H28     1.099   .     S
C27    C30     1.518   .     S
H29    N2      1.011   .     S
H30    N2      1.004   .     S
O11    C29     1.426   .     S
O11    C30     1.423   .     S
C28    C29     1.539   .     S
C28    C32     1.531   .     S
C29    C31     1.532   .     S
C30    H31     1.096   .     S
C30    H32     1.102   .     S
C31    H33     1.100   .     S
C32    H34     1.100   .     S
