data_Lisi2\R\C
_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                  113.1162
_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     1.50010   0.53388   0.36034   0.00000  Uiso   1.00
C6     C     1.48108   0.32961   0.39812   0.00131  Uiso   1.00
C5     C     1.38636   0.28469   0.39488   0.01721  Uiso   1.00
C4     C     1.30954   0.44273   0.35480   0.00027  Uiso   1.00
C3     C     1.33039   0.64972   0.31919   0.00254  Uiso   1.00
C2     C     1.42467   0.69466   0.32134   0.00000  Uiso   1.00
C7     C     1.20639   0.38543   0.34599   0.00004  Uiso   1.00
C8     C     1.13811   0.31907   0.23727   0.00001  Uiso   1.00
C9     C     1.03433   0.23610   0.22738   0.00000  Uiso   1.00
N2     N     0.97848   0.40897   0.25213   0.00000  Uiso   1.00
C11    C     0.87040   0.40131   0.20367   0.00088  Uiso   1.00
C16    C     0.82646   0.17145   0.21424   0.03006  Uiso   1.00
O3     O     0.83840   0.00330   0.16799   0.00000  Uiso   1.00
C12    C     0.83143   0.45709   0.09009   0.00000  Uiso   1.00
C13    C     0.71958   0.49405   0.04143   0.00582  Uiso   1.00
C14    C     0.68338   0.55738  -0.07123   0.00021  Uiso   1.00
C15    C     0.68927   0.81101  -0.08943   0.10865  Uiso   1.00
N1     N     0.62408   0.93355  -0.05140   0.00036  Uiso   1.00
N3     N     0.77325   0.15870   0.27355   0.00012  Uiso   1.00
C20    C     0.76485   0.32449   0.34557   0.00000  Uiso   1.00
C19    C     0.76206   0.17355   0.43127   0.00261  Uiso   1.00
C18    C     0.70629  -0.04102   0.37736   0.08834  Uiso   1.00
C17    C     0.71614  -0.04317   0.27275   0.00001  Uiso   1.00
C21    C     0.61263  -0.02319   0.18749   0.00025  Uiso   1.00
H1     H     1.57386   0.56898   0.36225   0.00002  Uiso   1.00
H6     H     1.53987   0.20467   0.43125   0.00002  Uiso   1.00
H5     H     1.37196   0.12355   0.42385   0.00002  Uiso   1.00
H3     H     1.27163   0.77610   0.28897   0.00000  Uiso   1.00
H2     H     1.43902   0.85568   0.29236   0.00003  Uiso   1.00
H7a    H     1.17293   0.53020   0.36884   0.00004  Uiso   1.00
H7b    H     1.21064   0.24460   0.39798   0.00000  Uiso   1.00
H8b    H     1.17389   0.18576   0.20966   0.00002  Uiso   1.00
H8a    H     1.12721   0.46528   0.18651   0.00000  Uiso   1.00
HN2    H     1.00097   0.43475   0.32870   0.00000  Uiso   1.00
H12b   H     0.84873   0.30989   0.05198   0.00000  Uiso   1.00
H12a   H     0.87140   0.60839   0.08169   0.00001  Uiso   1.00
H13b   H     0.69958   0.63439   0.08037   0.00001  Uiso   1.00
H13a   H     0.68129   0.34118   0.05103   0.00001  Uiso   1.00
H14b   H     0.60547   0.50553  -0.11098   0.00000  Uiso   1.00
H14a   H     0.72563   0.46259  -0.10778   0.00000  Uiso   1.00
H15b   H     0.67113   0.83835  -0.17128   0.00000  Uiso   1.00
H15a   H     0.76599   0.87258  -0.04794   0.00000  Uiso   1.00
HN1b   H     0.55458   0.86329  -0.08130   0.00000  Uiso   1.00
HN1a   H     0.61676   1.09914  -0.07365   0.00005  Uiso   1.00
H20a   H     0.69467   0.42001   0.31034   0.00000  Uiso   1.00
H20b   H     0.82774   0.44217   0.37109   0.00001  Uiso   1.00
H19a   H     0.72651   0.25672   0.47688   0.00000  Uiso   1.00
H19b   H     0.83848   0.13078   0.48183   0.00004  Uiso   1.00
H18a   H     0.62788  -0.03455   0.36668   0.00000  Uiso   1.00
H18b   H     0.73855  -0.19466   0.42074   0.00000  Uiso   1.00
O5     O     0.57311   0.15833   0.15660   0.11753  Uiso   1.00
O4     O     0.56148  -0.21725   0.15363   0.14199  Uiso   1.00
H17    H     0.75524  -0.19290   0.26182   0.00000  Uiso   1.00
HO4    H     0.60370  -0.35128   0.17655   0.00001  Uiso   1.00
C10    C     1.05057   0.02121   0.29113   0.00000  Uiso   1.00
O1     O     1.08035  -0.15998   0.25564   0.01130  Uiso   1.00
O2     O     1.04565   0.01511   0.37507   0.00000  Uiso   1.00
H9     H     0.99322   0.18627   0.14780   0.00001  Uiso   1.00
HO1    H     1.06692  -0.14366   0.18188   0.00000  Uiso   1.00
H11    H     0.84485   0.53591   0.24040   0.00000  Uiso   1.00
O6     O     0.03968   0.84779   0.04985   0.12025  Uiso   1.00
HO6a   H    -0.00621   0.96953   0.01431   0.00000  Uiso   1.00
HO6b   H     0.09684   0.87709   0.03217   0.00000  Uiso   1.00
O7     O     0.02932   0.13159   0.56187   0.07823  Uiso   1.00
HO7b   H     0.00218   0.27107   0.57857   0.00000  Uiso   1.00
HO7a   H     0.02688   0.15092   0.49304   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      1.394   .     D
C1     C2      1.396   .     S
C1     H1      1.090   .     S
C6     C5      1.395   .     S
C6     H6      1.091   .     S
C5     C4      1.400   .     D
C5     H5      1.091   .     S
C4     C3      1.403   .     S
C4     C7      1.504   .     S
C3     C2      1.394   .     D
C3     H3      1.092   .     S
C2     H2      1.090   .     S
C7     C8      1.533   .     S
C7     H7a     1.097   .     S
C7     H7b     1.101   .     S
C8     C9      1.550   .     S
C8     H8b     1.101   .     S
C8     H8a     1.099   .     S
C9     N2      1.437   .     S
C9     C10     1.526   .     S
C9     H9      1.098   .     S
N2     C11     1.458   .     S
N2     HN2     1.023   .     S
C11    C16     1.535   .     S
C11    C12     1.531   .     S
C11    H11     1.096   .     S
C16    O3      1.243   .     D
C16    N3      1.361   .     S
C12    C13     1.523   .     S
C12    H12b    1.107   .     S
C12    H12a    1.100   .     S
C13    C14     1.531   .     S
C13    H13b    1.100   .     S
C13    H13a    1.100   .     S
C14    C15     1.529   .     S
C14    H14b    1.100   .     S
C14    H14a    1.106   .     S
C15    N1      1.462   .     S
C15    H15b    1.106   .     S
C15    H15a    1.106   .     S
N1     HN1b    1.024   .     S
N1     HN1a    1.021   .     S
N3     C20     1.461   .     S
N3     C17     1.454   .     S
C20    C19     1.529   .     S
C20    H20a    1.105   .     S
C20    H20b    1.096   .     S
C19    C18     1.540   .     S
C19    H19a    1.097   .     S
C19    H19b    1.097   .     S
C18    C17     1.558   .     S
C18    H18a    1.098   .     S
C18    H18b    1.096   .     S
C17    C21     1.532   .     S
C17    H17     1.098   .     S
C21    O5      1.216   .     D
C21    O4      1.351   .     S
O4     HO4     0.978   .     S
C10    O1      1.329   .     S
C10    O2      1.231   .     D
O1     HO1     0.999   .     S
O6     HO6a    0.979   .     S
O6     HO6b    0.980   .     S
O7     HO7b    0.984   .     S
O7     HO7a    0.977   .     S
