data_Lisi1\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                  113.1152
_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     0.02887   1.04284   0.13575   0.00001  Uiso   1.00
C6     C     0.10895   1.18913   0.18154   0.00000  Uiso   1.00
C5     C     0.20324   1.12695   0.18915   0.06319  Uiso   1.00
C4     C     0.22005   0.92021   0.15179   0.06326  Uiso   1.00
C3     C     0.13947   0.77590   0.10627   0.00860  Uiso   1.00
C2     C     0.04463   0.83508   0.09799   0.00001  Uiso   1.00
C7     C     0.32273   0.85491   0.16043   0.00001  Uiso   1.00
C8     C     0.38465   0.77525   0.26919   0.00000  Uiso   1.00
C9     C     0.48997   0.68990   0.28738   0.00000  Uiso   1.00
N2     N     0.54589   0.86441   0.25509   0.00000  Uiso   1.00
C11    C     0.65491   0.89071   0.30747   0.00338  Uiso   1.00
C16    C     0.70739   0.68065   0.29050   0.03866  Uiso   1.00
O3     O     0.71126   0.51398   0.34263   0.00000  Uiso   1.00
C12    C     0.69250   0.97624   0.41768   0.00000  Uiso   1.00
C13    C     0.80519   0.99291   0.47678   0.00053  Uiso   1.00
C14    C     0.83129   1.09347   0.58294   0.08844  Uiso   1.00
C15    C     0.85292   1.34735   0.58923   0.02984  Uiso   1.00
N1     N     0.94124   1.38945   0.56840   0.00000  Uiso   1.00
N3     N     0.76505   0.68687   0.23437   0.00001  Uiso   1.00
C20    C     0.75129   0.84401   0.15032   0.00000  Uiso   1.00
C19    C     0.74929   0.69879   0.06148   0.02551  Uiso   1.00
C18    C     0.82480   0.51717   0.11674   0.18576  Uiso   1.00
C17    C     0.79758   0.46640   0.20724   0.00000  Uiso   1.00
C21    C     0.88940   0.37460   0.30087   0.02204  Uiso   1.00
H1     H    -0.04461   1.08991   0.13134   0.00000  Uiso   1.00
H6     H     0.09838   1.35047   0.21287   0.00010  Uiso   1.00
H5     H     0.26569   1.24136   0.22647   0.00000  Uiso   1.00
H3     H     0.15065   0.61260   0.07641   0.00001  Uiso   1.00
H2     H    -0.01687   0.71961   0.05991   0.00002  Uiso   1.00
H7a    H     0.35978   1.00185   0.14379   0.00008  Uiso   1.00
H7b    H     0.31740   0.72045   0.10503   0.00000  Uiso   1.00
H8b    H     0.34524   0.63931   0.29081   0.00005  Uiso   1.00
H8a    H     0.39295   0.91530   0.32236   0.00000  Uiso   1.00
HN2    H     0.53844   0.80164   0.18555   0.00000  Uiso   1.00
H12b   H     0.66306   0.86489   0.46126   0.00000  Uiso   1.00
H12a   H     0.65809   1.14303   0.41424   0.00000  Uiso   1.00
H13b   H     0.84069   1.09756   0.43692   0.00001  Uiso   1.00
H13a   H     0.83751   0.82239   0.48394   0.00000  Uiso   1.00
H14b   H     0.89768   1.00683   0.63681   0.00000  Uiso   1.00
H14a   H     0.77104   1.05803   0.60902   0.00000  Uiso   1.00
H15b   H     0.85812   1.41190   0.66366   0.00000  Uiso   1.00
H15a   H     0.78955   1.43522   0.53125   0.00001  Uiso   1.00
HN1b   H     1.00143   1.38495   0.63539   0.00000  Uiso   1.00
HN1a   H     0.94163   1.54891   0.54148   0.00001  Uiso   1.00
H20a   H     0.81473   0.96167   0.17361   0.00001  Uiso   1.00
H20b   H     0.68355   0.94466   0.13156   0.00000  Uiso   1.00
H19a   H     0.76799   0.79495   0.00572   0.00000  Uiso   1.00
H19b   H     0.67570   0.62282   0.02112   0.00009  Uiso   1.00
H18a   H     0.90057   0.58550   0.14308   0.00001  Uiso   1.00
H18b   H     0.82141   0.36586   0.07122   0.00000  Uiso   1.00
O5     O     0.93225   0.19603   0.31052   0.12299  Uiso   1.00
O4     O     0.91759   0.53626   0.37463   0.09517  Uiso   1.00
H17    H     0.73725   0.34164   0.18906   0.00000  Uiso   1.00
HO4    H     0.87582   0.67068   0.34789   0.00006  Uiso   1.00
C10    C     0.48944   0.46311   0.23754   0.00104  Uiso   1.00
O1     O     0.50523   0.49433   0.15084   0.00000  Uiso   1.00
O2     O     0.47603   0.27736   0.26597   0.08830  Uiso   1.00
H9     H     0.52847   0.66248   0.36979   0.00001  Uiso   1.00
HO1    H     0.50431   0.34527   0.11692   0.00001  Uiso   1.00
H11    H     0.67073   1.03225   0.26548   0.00000  Uiso   1.00
O6     O     0.52497   0.77180   0.55018   0.08165  Uiso   1.00
HO6a   H     0.52165   0.77780   0.61751   0.00000  Uiso   1.00
HO6b   H     0.51016   0.92445   0.52162   0.00000  Uiso   1.00
O7     O     0.51780   0.08466   0.06614   0.08169  Uiso   1.00
HO7b   H     0.50246   0.02699   0.12356   0.00000  Uiso   1.00
HO7a   H     0.46297   0.03982   0.00395   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      1.089   .     S
C6     C5      1.391   .     A
C6     H6      1.090   .     S
C5     C4      1.393   .     A
C5     H5      1.093   .     S
C4     C3      1.393   .     A
C4     C7      1.510   .     S
C3     C2      1.392   .     A
C3     H3      1.093   .     S
C2     H2      1.090   .     S
C7     C8      1.535   .     S
C7     H7a     1.098   .     S
C7     H7b     1.103   .     S
C8     C9      1.545   .     S
C8     H8b     1.101   .     S
C8     H8a     1.097   .     S
C9     N2      1.498   .     S
C9     C10     1.516   .     S
C9     H9      1.100   .     S
N2     C11     1.482   .     S
N2     HN2     1.026   .     S
C11    C16     1.528   .     S
C11    C12     1.536   .     S
C11    H11     1.106   .     S
C16    O3      1.223   .     D
C16    N3      1.375   .     S
C12    C13     1.534   .     S
C12    H12b    1.104   .     S
C12    H12a    1.099   .     S
C13    C14     1.532   .     S
C13    H13b    1.100   .     S
C13    H13a    1.100   .     S
C14    C15     1.528   .     S
C14    H14b    1.101   .     S
C14    H14a    1.104   .     S
C15    N1      1.458   .     S
C15    H15b    1.105   .     S
C15    H15a    1.102   .     S
N1     HN1b    1.016   .     S
N1     HN1a    1.018   .     S
N3     C20     1.468   .     S
N3     C17     1.489   .     S
C20    C19     1.524   .     S
C20    H20a    1.102   .     S
C20    H20b    1.096   .     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    1.095   .     S
C17    C21     1.575   .     S
C17    H17     1.100   .     S
C21    O5      1.207   .     D
C21    O4      1.361   .     S
O4     HO4     0.983   .     S
C10    O1      1.360   .     S
C10    O2      1.212   .     D
O1     HO1     1.003   .     S
O6     HO6a    0.983   .     S
O6     HO6b    0.978   .     S
O7     HO7b    0.993   .     S
O7     HO7a    0.972   .     S
