data_Lisi1\R\C\direct
_audit_creation_date              2013-08-05
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P21'
_symmetry_Int_Tables_number       4
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y+1/2,-z
_cell_length_a                    14.6450
_cell_length_b                    5.9062
_cell_length_c                    14.2989
_cell_angle_alpha                 90.0000
_cell_angle_beta                  113.1152
_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
C1     C     0.03043   1.03572   0.14107   0.00001  Uiso   1.00
C6     C     0.11494   1.16960   0.18774   0.00000  Uiso   1.00
C5     C     0.20741   1.09429   0.19396   0.06319  Uiso   1.00
C4     C     0.21716   0.88258   0.15413   0.06326  Uiso   1.00
C3     C     0.13193   0.75092   0.10701   0.00860  Uiso   1.00
C2     C     0.03916   0.82690   0.09987   0.00001  Uiso   1.00
C7     C     0.31694   0.79953   0.16152   0.00001  Uiso   1.00
C8     C     0.38715   0.74524   0.27116   0.00000  Uiso   1.00
C9     C     0.49177   0.67265   0.28292   0.00000  Uiso   1.00
N2     N     0.54061   0.85914   0.24719   0.00000  Uiso   1.00
C11    C     0.65230   0.88147   0.30088   0.00338  Uiso   1.00
C16    C     0.70217   0.65978   0.29026   0.03866  Uiso   1.00
O3     O     0.70185   0.49340   0.34348   0.00000  Uiso   1.00
C12    C     0.68351   0.94965   0.41216   0.00000  Uiso   1.00
C13    C     0.79580   0.98759   0.46367   0.00053  Uiso   1.00
C14    C     0.82796   1.07735   0.57319   0.08844  Uiso   1.00
C15    C     0.85479   1.32829   0.58687   0.02984  Uiso   1.00
N1     N     0.94972   1.37701   0.57406   0.00000  Uiso   1.00
N3     N     0.74558   0.65600   0.22274   0.00001  Uiso   1.00
C20    C     0.74002   0.82933   0.14642   0.00000  Uiso   1.00
C19    C     0.75028   0.68930   0.06132   0.02551  Uiso   1.00
C18    C     0.82256   0.50190   0.11885   0.18576  Uiso   1.00
C17    C     0.79468   0.44916   0.20984   0.00000  Uiso   1.00
C21    C     0.88636   0.37538   0.30360   0.02204  Uiso   1.00
H1     H    -0.04103   1.09419   0.13856   0.00000  Uiso   1.00
H6     H     0.10851   1.33366   0.21955   0.00010  Uiso   1.00
H5     H     0.27322   1.19981   0.23031   0.00000  Uiso   1.00
H3     H     0.13804   0.58648   0.07508   0.00001  Uiso   1.00
H2     H    -0.02609   0.72208   0.06107   0.00002  Uiso   1.00
H7a    H     0.35075   0.92979   0.13025   0.00008  Uiso   1.00
H7b    H     0.30721   0.64847   0.11347   0.00000  Uiso   1.00
H8b    H     0.35661   0.60733   0.30179   0.00005  Uiso   1.00
H8a    H     0.39339   0.89297   0.32008   0.00000  Uiso   1.00
HN2    H     0.51013   1.02067   0.25445   0.00000  Uiso   1.00
H12b   H     0.66177   0.81861   0.45408   0.00000  Uiso   1.00
H12a   H     0.64435   1.10681   0.41498   0.00000  Uiso   1.00
H13b   H     0.81840   1.10684   0.41766   0.00001  Uiso   1.00
H13a   H     0.83419   0.82768   0.46362   0.00000  Uiso   1.00
H14b   H     0.89186   0.97968   0.62484   0.00000  Uiso   1.00
H14a   H     0.76775   1.05031   0.59990   0.00000  Uiso   1.00
H15b   H     0.86503   1.38347   0.66356   0.00000  Uiso   1.00
H15a   H     0.79620   1.43206   0.53134   0.00001  Uiso   1.00
HN1b   H     0.99869   1.23894   0.59773   0.00000  Uiso   1.00
HN1a   H     0.98918   1.51612   0.61832   0.00001  Uiso   1.00
H20a   H     0.80147   0.95094   0.17948   0.00001  Uiso   1.00
H20b   H     0.66901   0.92001   0.12009   0.00000  Uiso   1.00
H19a   H     0.77691   0.79041   0.01269   0.00000  Uiso   1.00
H19b   H     0.67793   0.61613   0.01369   0.00009  Uiso   1.00
H18a   H     0.89957   0.56330   0.14673   0.00001  Uiso   1.00
H18b   H     0.81755   0.35124   0.07246   0.00000  Uiso   1.00
O5     O     0.91957   0.18200   0.29641   0.12299  Uiso   1.00
O4     O     0.92266   0.50967   0.37874   0.09517  Uiso   1.00
H17    H     0.74088   0.30926   0.19147   0.00000  Uiso   1.00
HO4    H     0.93800   0.41199   0.49796   0.00006  Uiso   1.00
C10    C     0.48905   0.44626   0.22775   0.00104  Uiso   1.00
O1     O     0.49894   0.44599   0.14428   0.00000  Uiso   1.00
O2     O     0.47309   0.27304   0.27222   0.08830  Uiso   1.00
H9     H     0.53686   0.64596   0.36383   0.00001  Uiso   1.00
HO1    H     0.52258   0.84085   0.16916   0.00001  Uiso   1.00
H11    H     0.67133   1.02126   0.26129   0.00000  Uiso   1.00
O6     O     0.52130   0.77137   0.53307   0.08165  Uiso   1.00
HO6a   H     0.52385   0.77952   0.60336   0.00000  Uiso   1.00
HO6b   H     0.50759   0.92770   0.50835   0.00000  Uiso   1.00
O7     O     0.53788   0.31996  -0.02366   0.08169  Uiso   1.00
HO7b   H     0.52021   0.32169   0.03599   0.00000  Uiso   1.00
HO7a   H     0.53020   0.16261  -0.04837   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
C1     C6      1.398   .     D
C1     C2      1.394   .     S
C1     H1      1.089   .     S
C6     C5      1.395   .     S
C6     H6      1.090   .     S
C5     C4      1.404   .     D
C5     H5      1.093   .     S
C4     C3      1.399   .     S
C4     C7      1.505   .     S
C3     C2      1.396   .     D
C3     H3      1.092   .     S
C2     H2      1.090   .     S
C7     C8      1.534   .     S
C7     H7a     1.100   .     S
C7     H7b     1.101   .     S
C8     C9      1.535   .     S
C8     H8b     1.100   .     S
C8     H8a     1.099   .     S
C9     N2      1.508   .     S
C9     C10     1.545   .     S
C9     H9      1.095   .     S
N2     C11     1.515   .     S
N2     HN2     1.075   .     S
N2     HO1     1.046   .     S
C11    C16     1.536   .     S
C11    C12     1.527   .     S
C11    H11     1.097   .     S
C16    O3      1.244   .     D
C16    N3      1.348   .     S
C12    C13     1.532   .     S
C12    H12b    1.100   .     S
C12    H12a    1.100   .     S
C13    C14     1.542   .     S
C13    H13b    1.100   .     S
C13    H13a    1.099   .     S
C14    C15     1.526   .     S
C14    H14b    1.101   .     S
C14    H14a    1.101   .     S
C15    N1      1.500   .     S
C15    H15b    1.096   .     S
C15    H15a    1.099   .     S
N1     HN1b    1.050   .     S
N1     HN1a    1.059   .     S
N1     HO4     1.053   1_565 S
N3     C20     1.475   .     S
N3     C17     1.466   .     S
C20    C19     1.527   .     S
C20    H20a    1.102   .     S
C20    H20b    1.097   .     S
C19    C18     1.529   .     S
C19    H19a    1.098   .     S
C19    H19b    1.099   .     S
C18    C17     1.541   .     S
C18    H18a    1.100   .     S
C18    H18b    1.095   .     S
C17    C21     1.542   .     S
C17    H17     1.100   .     S
C21    O5      1.261   .     S
C21    O4      1.272   .     D
HO4    N1      1.053   1_545 S
C10    O1      1.258   .     S
C10    O2      1.274   .     D
O6     HO6a    0.992   .     S
O6     HO6b    0.981   .     S
O7     HO7b    0.984   .     S
O7     HO7a    0.985   .     S
