data_LisiRef\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                  113.1152
_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     1.47762   0.86344   0.36301   0.00001  Uiso   1.00
C6     C     1.40199   1.02330   0.32178   0.00029  Uiso   1.00
C5     C     1.30619   0.97657   0.31492   0.00027  Uiso   1.00
C4     C     1.28379   0.76863   0.34860   0.00001  Uiso   1.00
C3     C     1.36049   0.61092   0.39053   0.00000  Uiso   1.00
C2     C     1.45666   0.65774   0.39825   0.00000  Uiso   1.00
C7     C     1.17957   0.71387   0.33749   0.09822  Uiso   1.00
C8     C     1.11382   0.65529   0.22692   0.00000  Uiso   1.00
C9     C     1.00866   0.57077   0.20983   0.00000  Uiso   1.00
N2     N     0.95580   0.72923   0.24822   0.00000  Uiso   1.00
C11    C     0.84662   0.73921   0.19538   0.00000  Uiso   1.00
C16    C     0.80071   0.51249   0.20633   0.00000  Uiso   1.00
O3     O     0.80237   0.34845   0.15177   0.00000  Uiso   1.00
C12    C     0.80768   0.80385   0.08218   0.00000  Uiso   1.00
C13    C     0.69489   0.82959   0.03081   0.00035  Uiso   1.00
C14    C     0.66051   0.91853  -0.07893   0.01134  Uiso   1.00
C15    C     0.63749   1.17154  -0.09123   0.10931  Uiso   1.00
N1     N     0.54413   1.22572  -0.07662   0.00002  Uiso   1.00
N3     N     0.75834   0.50240   0.27443   0.00525  Uiso   1.00
C20    C     0.76503   0.67377   0.35206   0.00001  Uiso   1.00
C19    C     0.75825   0.52989   0.43764   0.00055  Uiso   1.00
C18    C     0.68510   0.34352   0.38086   0.06022  Uiso   1.00
C17    C     0.71055   0.29425   0.28787   0.00000  Uiso   1.00
C21    C     0.61746   0.22307   0.19559   0.12395  Uiso   1.00
H1     H     1.55176   0.90025   0.36642   0.00000  Uiso   1.00
H6     H     1.41813   1.18532   0.29508   0.00006  Uiso   1.00
H5     H     1.24748   1.10276   0.28332   0.00000  Uiso   1.00
H3     H     1.34491   0.44908   0.41817   0.00000  Uiso   1.00
H2     H     1.51516   0.53302   0.43287   0.00001  Uiso   1.00
H7a    H     1.14738   0.85856   0.36205   0.00024  Uiso   1.00
H7b    H     1.18052   0.57161   0.38756   0.00000  Uiso   1.00
H8b    H     1.15089   0.52438   0.19964   0.00002  Uiso   1.00
H8a    H     1.10661   0.80470   0.17888   0.00000  Uiso   1.00
HN2    H     0.98352   0.88905   0.24985   0.00000  Uiso   1.00
H12b   H     0.82839   0.66734   0.04117   0.00004  Uiso   1.00
H12a   H     0.84299   0.96603   0.07718   0.00000  Uiso   1.00
H13b   H     0.67012   0.94403   0.07683   0.00001  Uiso   1.00
H13a   H     0.66056   0.66472   0.03192   0.00000  Uiso   1.00
H14b   H     0.59424   0.82549  -0.12888   0.00008  Uiso   1.00
H14a   H     0.71791   0.88441  -0.10907   0.00000  Uiso   1.00
H15b   H     0.62714   1.22745  -0.16789   0.00000  Uiso   1.00
H15a   H     0.69776   1.27110  -0.03535   0.00001  Uiso   1.00
HN1b   H     0.50528   1.36653  -0.12056   0.00000  Uiso   1.00
HN1a   H     0.55792   1.26072   0.00014   0.00002  Uiso   1.00
H20a   H     0.70255   0.79341   0.32083   0.00015  Uiso   1.00
H20b   H     0.83589   0.76477   0.37748   0.00002  Uiso   1.00
H19a   H     0.73395   0.62836   0.48885   0.00000  Uiso   1.00
H19b   H     0.83160   0.45647   0.48181   0.00009  Uiso   1.00
H18a   H     0.60816   0.40493   0.35504   0.00000  Uiso   1.00
H18b   H     0.69100   0.19083   0.42635   0.00000  Uiso   1.00
O5     O     0.58226   0.03259   0.20374   0.06495  Uiso   1.00
O4     O     0.58126   0.35638   0.11985   0.04820  Uiso   1.00
H17    H     0.76409   0.15413   0.30437   0.00000  Uiso   1.00
HO4    H     0.50594   0.58940   0.09965   0.00000  Uiso   1.00
C10    C     1.01843   0.33517   0.25707   0.00001  Uiso   1.00
O1     O     1.04304   0.17304   0.20302   0.04855  Uiso   1.00
O2     O     1.01100   0.28607   0.33589   0.00000  Uiso   1.00
H9     H     0.96847   0.54391   0.12733   0.00000  Uiso   1.00
HO1    H     1.04337   0.23607   0.13854   0.00000  Uiso   1.00
H11    H     0.82293   0.87415   0.23358   0.00000  Uiso   1.00
O6     O    -0.01354   0.24993   0.53388   0.12326  Uiso   1.00
HO6a   H     0.00292   0.21195   0.60606   0.00002  Uiso   1.00
HO6b   H    -0.00826   0.10552   0.50265   0.00000  Uiso   1.00
O7     O     0.96579   0.81278   0.98151   0.09984  Uiso   1.00
HO7b   H     0.90780   0.81473   0.99968   0.00000  Uiso   1.00
HO7a   H     0.99103   0.96840   0.99433   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      1.397   .     D
C1     C2      1.395   .     S
C1     H1      1.090   .     S
C6     C5      1.395   .     S
C6     H6      1.090   .     S
C5     C4      1.404   .     D
C5     H5      1.093   .     S
C4     C3      1.400   .     S
C4     C7      1.506   .     S
C3     C2      1.397   .     D
C3     H3      1.092   .     S
C2     H2      1.090   .     S
C7     C8      1.533   .     S
C7     H7a     1.098   .     S
C7     H7b     1.100   .     S
C8     C9      1.544   .     S
C8     H8b     1.100   .     S
C8     H8a     1.098   .     S
C9     N2      1.453   .     S
C9     C10     1.529   .     S
C9     H9      1.104   .     S
N2     C11     1.477   .     S
N2     HN2     1.024   .     S
C11    C16     1.534   .     S
C11    C12     1.538   .     S
C11    H11     1.097   .     S
C16    O3      1.250   .     D
C16    N3      1.346   .     S
C12    C13     1.529   .     S
C12    H12b    1.107   .     S
C12    H12a    1.104   .     S
C13    C14     1.540   .     S
C13    H13b    1.100   .     S
C13    H13a    1.099   .     S
C14    C15     1.527   .     S
C14    H14b    1.100   .     S
C14    H14a    1.103   .     S
C15    N1      1.497   .     S
C15    H15b    1.097   .     S
C15    H15a    1.100   .     S
N1     HN1b    1.063   .     S
N1     HN1a    1.055   .     S
N1     HO4     1.051   2_655 S
N3     C20     1.477   .     S
N3     C17     1.464   .     S
C20    C19     1.525   .     S
C20    H20a    1.102   .     S
C20    H20b    1.096   .     S
C19    C18     1.528   .     S
C19    H19a    1.098   .     S
C19    H19b    1.099   .     S
C18    C17     1.543   .     S
C18    H18a    1.101   .     S
C18    H18b    1.095   .     S
C17    C21     1.537   .     S
C17    H17     1.100   .     S
C21    O5      1.262   .     S
C21    O4      1.274   .     D
HO4    N1      1.051   2_645 S
C10    O1      1.365   .     S
C10    O2      1.209   .     D
O1     HO1     0.996   .     S
O6     HO6a    0.989   .     S
O6     HO6b    0.980   .     S
O7     HO7b    0.981   .     S
O7     HO7a    0.981   .     S
