data_Lisi2\R\H
_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     1.47426   0.53202   0.36267   0.00000  Uiso   1.00
C6     C     1.45854   0.32546   0.40138   0.00131  Uiso   1.00
C5     C     1.36421   0.26959   0.39569   0.01721  Uiso   1.00
C4     C     1.28408   0.41596   0.35181   0.00027  Uiso   1.00
C3     C     1.30081   0.62147   0.31347   0.00254  Uiso   1.00
C2     C     1.39464   0.68038   0.31850   0.00000  Uiso   1.00
C7     C     1.18206   0.35315   0.34601   0.00004  Uiso   1.00
C8     C     1.11536   0.29004   0.23618   0.00001  Uiso   1.00
C9     C     1.00857   0.21872   0.21936   0.00000  Uiso   1.00
N2     N     0.95446   0.40990   0.24385   0.00000  Uiso   1.00
C11    C     0.84500   0.43148   0.19477   0.00088  Uiso   1.00
C16    C     0.79574   0.21395   0.20955   0.03006  Uiso   1.00
O3     O     0.79614   0.05061   0.15719   0.00000  Uiso   1.00
C12    C     0.80366   0.52743   0.08618   0.00000  Uiso   1.00
C13    C     0.69278   0.49272   0.02186   0.00582  Uiso   1.00
C14    C     0.66249   0.59700  -0.08420   0.00021  Uiso   1.00
C15    C     0.65599   0.85524  -0.08529   0.10865  Uiso   1.00
N1     N     0.56408   0.92457  -0.07660   0.00036  Uiso   1.00
N3     N     0.73630   0.20907   0.26381   0.00012  Uiso   1.00
C20    C     0.75116   0.34696   0.35407   0.00000  Uiso   1.00
C19    C     0.74813   0.18322   0.43514   0.00261  Uiso   1.00
C18    C     0.66980   0.01590   0.37069   0.08834  Uiso   1.00
C17    C     0.69852  -0.01554   0.27983   0.00001  Uiso   1.00
C21    C     0.60643  -0.08489   0.18123   0.00025  Uiso   1.00
H1     H     1.54790   0.57835   0.36744   0.00002  Uiso   1.00
H6     H     1.51985   0.20891   0.43855   0.00002  Uiso   1.00
H5     H     1.35295   0.10757   0.42646   0.00002  Uiso   1.00
H3     H     1.23914   0.73997   0.27975   0.00000  Uiso   1.00
H2     H     1.40549   0.84169   0.28727   0.00003  Uiso   1.00
H7a    H     1.14789   0.49560   0.36968   0.00004  Uiso   1.00
H7b    H     1.18745   0.21028   0.39740   0.00000  Uiso   1.00
H8b    H     1.15096   0.15335   0.21002   0.00002  Uiso   1.00
H8a    H     1.10896   0.43691   0.18686   0.00000  Uiso   1.00
HN2    H     0.97718   0.42866   0.32082   0.00000  Uiso   1.00
H12b   H     0.84508   0.44636   0.04478   0.00000  Uiso   1.00
H12a   H     0.82343   0.70733   0.09295   0.00001  Uiso   1.00
H13b   H     0.64680   0.56978   0.05833   0.00001  Uiso   1.00
H13a   H     0.67608   0.31082   0.01618   0.00001  Uiso   1.00
H14b   H     0.59028   0.52821  -0.13488   0.00000  Uiso   1.00
H14a   H     0.71646   0.54427  -0.11682   0.00000  Uiso   1.00
H15b   H     0.66432   0.91828  -0.15474   0.00000  Uiso   1.00
H15a   H     0.71842   0.92633  -0.01995   0.00000  Uiso   1.00
HN1b   H     0.50249   0.85882  -0.13207   0.00000  Uiso   1.00
HN1a   H     0.55661   1.09438  -0.07233   0.00005  Uiso   1.00
H20a   H     0.68880   0.46678   0.33910   0.00000  Uiso   1.00
H20b   H     0.82010   0.44584   0.37819   0.00001  Uiso   1.00
H19a   H     0.72958   0.26765   0.49382   0.00000  Uiso   1.00
H19b   H     0.82071   0.10019   0.47214   0.00004  Uiso   1.00
H18a   H     0.59494   0.08901   0.34581   0.00000  Uiso   1.00
H18b   H     0.67032  -0.14370   0.41016   0.00000  Uiso   1.00
O5     O     0.56403   0.02286   0.10460   0.11753  Uiso   1.00
O4     O     0.57968  -0.29994   0.19363   0.14199  Uiso   1.00
H17    H     0.75706  -0.14375   0.29341   0.00000  Uiso   1.00
HO4    H     0.62933  -0.36593   0.25521   0.00001  Uiso   1.00
C10    C     1.00521   0.00564   0.27702   0.00000  Uiso   1.00
O1     O     1.01872  -0.17898   0.22706   0.01130  Uiso   1.00
O2     O     0.99147  -0.00926   0.35507   0.00000  Uiso   1.00
H9     H     0.96825   0.17930   0.13835   0.00001  Uiso   1.00
HO1    H     1.02126  -0.14553   0.16036   0.00000  Uiso   1.00
H11    H     0.83018   0.56451   0.24119   0.00000  Uiso   1.00
O6     O     0.03210   0.77496   0.04112   0.12025  Uiso   1.00
HO6a   H     0.00443   0.90896  -0.00123   0.00000  Uiso   1.00
HO6b   H     0.10216   0.78024   0.05164   0.00000  Uiso   1.00
O7     O     0.01497   0.08178   0.55771   0.07823  Uiso   1.00
HO7b   H     0.01174   0.23312   0.58542   0.00000  Uiso   1.00
HO7a   H     0.00611   0.10444   0.48696   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      1.396   .     A
C1     C2      1.396   .     A
C1     H1      1.088   .     S
C6     C5      1.391   .     A
C6     H6      1.090   .     S
C5     C4      1.393   .     A
C5     H5      1.092   .     S
C4     C3      1.393   .     A
C4     C7      1.510   .     S
C3     C2      1.392   .     A
C3     H3      1.094   .     S
C2     H2      1.090   .     S
C7     C8      1.535   .     S
C7     H7a     1.098   .     S
C7     H7b     1.101   .     S
C8     C9      1.545   .     S
C8     H8b     1.103   .     S
C8     H8a     1.098   .     S
C9     N2      1.498   .     S
C9     C10     1.516   .     S
C9     H9      1.099   .     S
N2     C11     1.482   .     S
N2     HN2     1.023   .     S
C11    C16     1.528   .     S
C11    C12     1.536   .     S
C11    H11     1.104   .     S
C16    O3      1.223   .     D
C16    N3      1.375   .     S
C12    C13     1.534   .     S
C12    H12b    1.109   .     S
C12    H12a    1.096   .     S
C13    C14     1.532   .     S
C13    H13b    1.099   .     S
C13    H13a    1.098   .     S
C14    C15     1.528   .     S
C14    H14b    1.099   .     S
C14    H14a    1.108   .     S
C15    N1      1.458   .     S
C15    H15b    1.111   .     S
C15    H15a    1.102   .     S
N1     HN1b    1.016   .     S
N1     HN1a    1.013   .     S
N3     C20     1.468   .     S
N3     C17     1.489   .     S
C20    C19     1.524   .     S
C20    H20a    1.108   .     S
C20    H20b    1.098   .     S
C19    C18     1.520   .     S
C19    H19a    1.098   .     S
C19    H19b    1.099   .     S
C18    C17     1.526   .     S
C18    H18a    1.099   .     S
C18    H18b    1.097   .     S
C17    C21     1.575   .     S
C17    H17     1.103   .     S
C21    O5      1.207   .     D
C21    O4      1.361   .     S
O4     HO4     0.976   .     S
C10    O1      1.360   .     S
C10    O2      1.212   .     D
O1     HO1     0.989   .     S
O6     HO6a    0.982   .     S
O6     HO6b    0.977   .     S
O7     HO7b    0.986   .     S
O7     HO7a    0.977   .     S
