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     1.01259   0.79144   0.74895   0.00000  Uiso   1.00
O2     O     0.46069   0.96789   0.87547   0.00000  Uiso   1.00
O3     O     0.30990   0.68560   0.80684   0.00000  Uiso   1.00
O4     O     0.76322   1.09044   0.88432   0.00000  Uiso   1.00
C1     C     0.63718   0.85335   0.81857   0.00000  Uiso   1.00
C2     C     0.81099   0.87539   0.80263   0.00000  Uiso   1.00
H1     H     0.93178   0.98231   0.82040   0.00000  Uiso   1.00
C3     C     0.51616   0.60470   0.75576   0.00000  Uiso   1.00
H2     H     0.40139   0.49515   0.73694   0.00000  Uiso   1.00
C4     C     0.68949   0.62714   0.74052   0.00000  Uiso   1.00
H3     H     0.70623   0.53512   0.71006   0.00000  Uiso   1.00
C5     C     0.83992   0.76382   0.76348   0.00000  Uiso   1.00
C6     C     0.60631   0.97044   0.86063   0.00000  Uiso   1.00
C7     C     0.48656   0.71663   0.79446   0.00000  Uiso   1.00
H4     H     1.00185   0.71271   0.71665   0.00000  Uiso   1.00
H5     H     0.31423   0.77587   0.83234   0.00000  Uiso   1.00
H6     H     0.73786   1.16255   0.91278   0.00000  Uiso   1.00
O5     O     0.74991   0.61582   0.48092   0.00000  Uiso   1.00
O6     O     0.98568   0.61800   0.64673   0.00000  Uiso   1.00
C8     C     0.82454   0.46630   0.55428   0.00000  Uiso   1.00
N1     N     0.83854   0.72467   0.59192   0.00000  Uiso   1.00
C9     C     0.83091   0.32223   0.56879   0.00000  Uiso   1.00
H7     H     0.88574   0.31381   0.61280   0.00000  Uiso   1.00
C10    C     0.89402   0.60588   0.60130   0.00000  Uiso   1.00
C11    C     0.75649   0.47376   0.49699   0.00000  Uiso   1.00
C12    C     0.69765   0.33636   0.45671   0.00000  Uiso   1.00
H8     H     0.64871   0.33806   0.41111   0.00000  Uiso   1.00
C13    C     0.77052   0.18587   0.52887   0.00000  Uiso   1.00
H9     H     0.77695   0.07399   0.54152   0.00000  Uiso   1.00
C14    C     0.70332   0.19367   0.47239   0.00000  Uiso   1.00
H10    H     0.65617   0.08734   0.43985   0.00000  Uiso   1.00
C15    C     0.68437   0.62073   0.42200   0.00000  Uiso   1.00
H11    H     0.54467   0.52717   0.41356   0.00000  Uiso   1.00
H12    H     0.77052   0.59321   0.38980   0.00000  Uiso   1.00
C16    C     0.68565   0.78562   0.41377   0.00000  Uiso   1.00
H13    H     0.59720   0.81158   0.44533   0.00000  Uiso   1.00
H14    H     0.63638   0.79083   0.36848   0.00000  Uiso   1.00
H15    H     0.82445   0.88021   0.42231   0.00000  Uiso   1.00
H16    H     0.77378   0.72421   0.55325   0.00000  Uiso   1.00
H17    H     0.88630   0.82311   0.62137   0.00000  Uiso   1.00
O7     O     0.91600   1.03615   0.66382   0.00000  Uiso   1.00
O8     O     1.10097   1.32630   0.71826   0.00000  Uiso   1.00
O9     O     0.29542   1.08202   0.74624   0.00000  Uiso   1.00
C17    C     0.77672   1.18647   0.72287   0.00000  Uiso   1.00
O10    O     0.96247   1.42883   0.78208   0.00000  Uiso   1.00
C18    C     0.76677   1.05317   0.68564   0.00000  Uiso   1.00
C19    C     0.61753   1.19310   0.74234   0.00000  Uiso   1.00
H18    H     0.62109   1.29665   0.77137   0.00000  Uiso   1.00
C20    C     0.95919   1.31543   0.73929   0.00000  Uiso   1.00
C21    C     0.43899   0.93639   0.68946   0.00000  Uiso   1.00
H19    H     0.30712   0.83607   0.67623   0.00000  Uiso   1.00
C22    C     0.59689   0.92918   0.66962   0.00000  Uiso   1.00
H20    H     0.58883   0.82266   0.64160   0.00000  Uiso   1.00
C23    C     0.44721   1.06917   0.72603   0.00000  Uiso   1.00
H21    H     0.19953   0.97657   0.74566   0.00000  Uiso   1.00
H22    H     1.02215   1.12797   0.67979   0.00000  Uiso   1.00
H23    H     1.08752   1.50673   0.79039   0.00000  Uiso   1.00
C24    C     0.60201   1.27892   1.00021   0.00000  Uiso   1.00
C25    C     0.62689   1.66186   1.12740   0.00000  Uiso   1.00
H24    H     0.63594   1.76284   1.15879   0.00000  Uiso   1.00
C26    C     0.78388   1.65972   1.10399   0.00000  Uiso   1.00
H25    H     0.91646   1.75821   1.11720   0.00000  Uiso   1.00
C27    C    -0.05396   1.14389   1.05358   0.00000  Uiso   1.00
H26    H    -0.04597   1.03885   1.07253   0.00000  Uiso   1.00
H27    H    -0.06164   1.12284   1.00484   0.00000  Uiso   1.00
H28    H    -0.17930   1.15374   1.06710   0.00000  Uiso   1.00
H29    H     0.33173   1.14430   1.01136   0.00000  Uiso   1.00
H30    H     0.43204   1.07057   0.95611   0.00000  Uiso   1.00
O11    O     0.27416   1.28345   1.05463   0.00000  Uiso   1.00
O12    O     0.72835   1.28312   0.97072   0.00000  Uiso   1.00
N2     N     0.44387   1.14481   0.99274   0.00000  Uiso   1.00
C28    C     0.60172   1.40675   1.04601   0.00000  Uiso   1.00
C29    C     0.44298   1.40803   1.07070   0.00000  Uiso   1.00
C30    C     0.11314   1.29633   1.07436   0.00000  Uiso   1.00
H31    H     0.10260   1.40212   1.05683   0.00000  Uiso   1.00
H32    H     0.12147   1.31577   1.12316   0.00000  Uiso   1.00
C31    C     0.45857   1.53693   1.11122   0.00000  Uiso   1.00
H33    H     0.33932   1.54464   1.13139   0.00000  Uiso   1.00
C32    C     0.76971   1.53279   1.06367   0.00000  Uiso   1.00
H34    H     0.89619   1.53549   1.04544   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      1.362   .     S
O1     H4      0.962   .     S
O2     C6      1.219   .     D
O3     C7      1.373   .     S
O3     H5      0.958   .     S
O4     C6      1.355   .     S
O4     H6      0.971   .     S
C1     C2      1.392   .     A
C1     C6      1.479   .     S
C1     C7      1.400   .     A
C2     H1      1.100   .     S
C2     C5      1.395   .     A
C3     H2      1.096   .     S
C3     C4      1.382   .     A
C3     C7      1.394   .     A
C4     H3      1.100   .     S
C4     C5      1.392   .     A
O5     C11     1.391   .     S
O5     C15     1.430   .     S
O6     C10     1.220   .     D
C8     C9      1.396   .     A
C8     C10     1.502   .     S
C8     C11     1.410   .     A
N1     C10     1.355   .     S
N1     H16     1.005   .     S
N1     H17     1.008   .     S
C9     H7      1.098   .     S
C9     C13     1.386   .     A
C11    C12     1.398   .     A
C12    H8      1.097   .     S
C12    C14     1.390   .     A
C13    H9      1.099   .     S
C13    C14     1.391   .     A
C14    H10     1.099   .     S
C15    H11     1.102   .     S
C15    H12     1.102   .     S
C15    C16     1.523   .     S
C16    H13     1.100   .     S
C16    H14     1.099   .     S
C16    H15     1.101   .     S
O7     C18     1.372   .     S
O7     H22     0.959   .     S
O8     C20     1.217   .     D
O9     C23     1.361   .     S
O9     H21     0.957   .     S
C17    C18     1.400   .     A
C17    C19     1.388   .     A
C17    C20     1.478   .     S
O10    C20     1.355   .     S
O10    H23     0.971   .     S
C18    C22     1.392   .     A
C19    H18     1.100   .     S
C19    C23     1.396   .     A
C21    H19     1.099   .     S
C21    C22     1.384   .     A
C21    C23     1.393   .     A
C22    H20     1.098   .     S
C24    O12     1.220   .     D
C24    N2      1.356   .     S
C24    C28     1.503   .     S
C25    H24     1.098   .     S
C25    C26     1.390   .     A
C25    C31     1.388   .     A
C26    H25     1.096   .     S
C26    C32     1.385   .     A
C27    H26     1.101   .     S
C27    H27     1.101   .     S
C27    H28     1.098   .     S
C27    C30     1.522   .     S
H29    N2      1.004   .     S
H30    N2      1.008   .     S
O11    C29     1.389   .     S
O11    C30     1.428   .     S
C28    C29     1.412   .     A
C28    C32     1.397   .     A
C29    C31     1.398   .     A
C30    H31     1.102   .     S
C30    H32     1.101   .     S
C31    H33     1.099   .     S
C32    H34     1.100   .     S
