data_LisiRef\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     1.47228   0.88356   0.36016   0.00001  Uiso   1.00
C6     C     1.39159   1.03013   0.31763   0.00029  Uiso   1.00
C5     C     1.29883   0.96818   0.31491   0.00027  Uiso   1.00
C4     C     1.28423   0.76132   0.35388   0.00001  Uiso   1.00
C3     C     1.36539   0.61671   0.39619   0.00000  Uiso   1.00
C2     C     1.45872   0.67579   0.39962   0.00000  Uiso   1.00
C7     C     1.18331   0.69652   0.35066   0.09822  Uiso   1.00
C8     C     1.11798   0.61478   0.24329   0.00000  Uiso   1.00
C9     C     1.01072   0.54733   0.22475   0.00000  Uiso   1.00
N2     N     0.95543   0.73680   0.24888   0.00000  Uiso   1.00
C11    C     0.84521   0.74922   0.19365   0.00000  Uiso   1.00
C16    C     0.79322   0.52289   0.20364   0.00000  Uiso   1.00
O3     O     0.79692   0.35131   0.15772   0.00000  Uiso   1.00
C12    C     0.80972   0.80730   0.07985   0.00000  Uiso   1.00
C13    C     0.69696   0.83909   0.02580   0.00035  Uiso   1.00
C14    C     0.66338   0.93387  -0.08301   0.01134  Uiso   1.00
C15    C     0.64144   1.18884  -0.09723   0.10931  Uiso   1.00
N1     N     0.55712   1.24520  -0.07134   0.00002  Uiso   1.00
N3     N     0.73473   0.53181   0.25738   0.00525  Uiso   1.00
C20    C     0.74395   0.69847   0.33682   0.00001  Uiso   1.00
C19    C     0.75632   0.55799   0.43041   0.00055  Uiso   1.00
C18    C     0.68326   0.36564   0.38198   0.06022  Uiso   1.00
C17    C     0.70396   0.31287   0.28747   0.00000  Uiso   1.00
C21    C     0.61032   0.21933   0.19712   0.12395  Uiso   1.00
H1     H     1.54447   0.93107   0.36111   0.00000  Uiso   1.00
H6     H     1.40104   1.19236   0.28625   0.00006  Uiso   1.00
H5     H     1.23635   1.08533   0.28312   0.00000  Uiso   1.00
H3     H     1.35588   0.45449   0.42793   0.00000  Uiso   1.00
H2     H     1.52095   0.56075   0.43537   0.00001  Uiso   1.00
H7a    H     1.14779   0.84101   0.37125   0.00024  Uiso   1.00
H7b    H     1.19018   0.56132   0.40600   0.00000  Uiso   1.00
H8b    H     1.15442   0.47034   0.22334   0.00002  Uiso   1.00
H8a    H     1.11435   0.75025   0.18892   0.00000  Uiso   1.00
HN2    H     0.98387   0.88846   0.23794   0.00000  Uiso   1.00
H12b   H     0.83261   0.66941   0.04131   0.00004  Uiso   1.00
H12a   H     0.84772   0.96384   0.07357   0.00000  Uiso   1.00
H13b   H     0.66978   0.95412   0.06966   0.00001  Uiso   1.00
H13a   H     0.66035   0.67514   0.02295   0.00000  Uiso   1.00
H14b   H     0.59567   0.84396  -0.13186   0.00008  Uiso   1.00
H14a   H     0.71965   0.89161  -0.11419   0.00000  Uiso   1.00
H15b   H     0.63201   1.23576  -0.17516   0.00000  Uiso   1.00
H15a   H     0.70679   1.28265  -0.04498   0.00001  Uiso   1.00
HN1b   H     0.49407   1.22729  -0.13503   0.00000  Uiso   1.00
HN1a   H     0.55752   1.41214  -0.05345   0.00002  Uiso   1.00
H20a   H     0.67629   0.80233   0.31216   0.00015  Uiso   1.00
H20b   H     0.80833   0.80923   0.35226   0.00002  Uiso   1.00
H19a   H     0.73816   0.65525   0.48630   0.00000  Uiso   1.00
H19b   H     0.83309   0.49567   0.46741   0.00009  Uiso   1.00
H18a   H     0.60629   0.42363   0.36000   0.00000  Uiso   1.00
H18b   H     0.69391   0.21564   0.43020   0.00000  Uiso   1.00
O5     O     0.57095   0.03915   0.19294   0.06495  Uiso   1.00
O4     O     0.57764   0.37195   0.11865   0.04820  Uiso   1.00
H17    H     0.76450   0.18968   0.30366   0.00000  Uiso   1.00
HO4    H     0.62025   0.50675   0.14172   0.00000  Uiso   1.00
C10    C     1.00604   0.32537   0.28010   0.00001  Uiso   1.00
O1     O     1.02496   0.14926   0.22817   0.04855  Uiso   1.00
O2     O     0.99325   0.29878   0.35739   0.00000  Uiso   1.00
H9     H     0.97406   0.50460   0.14293   0.00000  Uiso   1.00
HO1    H     1.02237   0.18553   0.15947   0.00000  Uiso   1.00
H11    H     0.82176   0.88883   0.22953   0.00000  Uiso   1.00
O6     O     0.01465   0.40197   0.56454   0.12326  Uiso   1.00
HO6a   H     0.01974   0.31248   0.62540   0.00002  Uiso   1.00
HO6b   H     0.00691   0.28913   0.51189   0.00000  Uiso   1.00
O7     O     0.97445   0.60500   0.95635   0.09984  Uiso   1.00
HO7b   H     0.90527   0.61896   0.94864   0.00000  Uiso   1.00
HO7a   H     1.00656   0.73013   1.00272   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   .     A
C1     C2      1.397   .     A
C1     H1      1.089   .     S
C6     C5      1.393   .     A
C6     H6      1.090   .     S
C5     C4      1.394   .     A
C5     H5      1.094   .     S
C4     C3      1.394   .     A
C4     C7      1.510   .     S
C3     C2      1.393   .     A
C3     H3      1.092   .     S
C2     H2      1.090   .     S
C7     C8      1.534   .     S
C7     H7a     1.098   .     S
C7     H7b     1.101   .     S
C8     C9      1.539   .     S
C8     H8b     1.102   .     S
C8     H8a     1.102   .     S
C9     N2      1.499   .     S
C9     C10     1.547   .     S
C9     H9      1.108   .     S
N2     C11     1.495   .     S
N2     HN2     1.025   .     S
C11    C16     1.572   .     S
C11    C12     1.540   .     S
C11    H11     1.095   .     S
C16    O3      1.220   .     D
C16    N3      1.358   .     S
C12    C13     1.535   .     S
C12    H12b    1.107   .     S
C12    H12a    1.101   .     S
C13    C14     1.541   .     S
C13    H13b    1.100   .     S
C13    H13a    1.100   .     S
C14    C15     1.537   .     S
C14    H14b    1.100   .     S
C14    H14a    1.108   .     S
C15    N1      1.460   .     S
C15    H15b    1.103   .     S
C15    H15a    1.104   .     S
N1     HN1b    1.016   .     S
N1     HN1a    1.018   .     S
N3     C20     1.469   .     S
N3     C17     1.487   .     S
C20    C19     1.524   .     S
C20    H20a    1.099   .     S
C20    H20b    1.096   .     S
C19    C18     1.527   .     S
C19    H19a    1.098   .     S
C19    H19b    1.101   .     S
C18    C17     1.529   .     S
C18    H18a    1.099   .     S
C18    H18b    1.096   .     S
C17    C21     1.570   .     S
C17    H17     1.099   .     S
C21    O5      1.201   .     D
C21    O4      1.371   .     S
O4     HO4     0.985   .     S
C10    O1      1.368   .     S
C10    O2      1.201   .     D
O1     HO1     0.991   .     S
O6     HO6a    0.996   .     S
O6     HO6b    0.978   .     S
O7     HO7b    0.979   .     S
O7     HO7a    0.981   .     S
