data_Quer\3\R
_audit_creation_date              2012-10-08
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P21/A'
_symmetry_Int_Tables_number       14
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,y+1/2,-z
  -x,-y,-z
  x+1/2,-y+1/2,z
_cell_length_a                    19.9705
_cell_length_b                    3.7092
_cell_length_c                    16.2410
_cell_angle_alpha                 90.0000
_cell_angle_beta                  85.1590
_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
C2     C     0.50526  -2.10333   0.27449   0.00000  Uiso   1.00
C3     C     0.55782  -1.96725   0.31210   0.00054  Uiso   1.00
C4     C     0.61966  -1.87168   0.26383   0.00019  Uiso   1.00
C5     C     0.68114  -1.87489   0.12368   0.00001  Uiso   1.00
C6     C     0.68347  -1.94742   0.04184   0.00000  Uiso   1.00
C7     C     0.62713  -2.10387   0.01015   0.00338  Uiso   1.00
C8     C     0.56843  -2.17467   0.05914   0.00000  Uiso   1.00
C9     C     0.56814  -2.09675   0.14332   0.00020  Uiso   1.00
C10    C     0.62336  -1.95044   0.17819   0.00000  Uiso   1.00
C1'    C     0.43755  -2.19372   0.31256   0.00014  Uiso   1.00
C6'    C     0.38263  -2.21214   0.26575   0.00002  Uiso   1.00
C5'    C     0.31879  -2.29280   0.30213   0.00001  Uiso   1.00
C4'    C     0.31142  -2.37987   0.38588   0.00095  Uiso   1.00
C3'    C     0.36515  -2.35927   0.43340   0.08667  Uiso   1.00
C2'    C     0.42879  -2.27041   0.39697   0.00003  Uiso   1.00
O5     O     0.73524  -1.71313   0.15537   0.06148  Uiso   1.00
O7     O     0.62747  -2.16977  -0.07210   0.06797  Uiso   1.00
O3     O     0.55406  -1.89736   0.39392   0.09815  Uiso   1.00
O3'    O     0.35488  -2.44069   0.51598   0.03303  Uiso   1.00
O1     O     0.50981  -2.16518   0.19129   0.00051  Uiso   1.00
O4     O     0.66827  -1.73751   0.29876   0.04595  Uiso   1.00
O4'    O     0.24843  -2.46430   0.42479   0.21972  Uiso   1.00
H6     H     0.72493  -1.89167   0.00398   0.00000  Uiso   1.00
H8     H     0.52645  -2.27931   0.03651   0.00000  Uiso   1.00
H6'    H     0.38916  -2.16922   0.20435   0.00000  Uiso   1.00
H5'    H     0.27865  -2.28951   0.26864   0.00000  Uiso   1.00
H2'    H     0.46822  -2.25784   0.43098   0.00000  Uiso   1.00
H3     H     0.59578  -1.89709   0.41246   0.00000  Uiso   1.00
H7     H     0.66061  -2.04834  -0.10358   0.00000  Uiso   1.00
H5     H     0.73181  -1.79938   0.20996   0.00000  Uiso   1.00
H4'    H     0.21979  -2.44592   0.37969   0.00000  Uiso   1.00
H3'    H     0.39749  -2.47535   0.54244   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
C2     C3      1.356   .     D
C2     C1'     1.477   .     S
C2     O1      1.366   .     S
C3     C4      1.450   .     S
C3     O3      1.350   .     S
C4     C10     1.417   .     S
C4     O4      1.267   .     D
C5     C6      1.353   .     S
C5     C10     1.422   .     D
C5     O5      1.373   .     S
C6     C7      1.402   .     D
C6     H6      1.010   .     S
C7     C8      1.385   .     S
C7     O7      1.357   .     S
C8     C9      1.397   .     D
C8     H8      1.020   .     S
C9     C10     1.392   .     S
C9     O1      1.369   .     S
C1'    C6'     1.388   .     D
C1'    C2'     1.397   .     S
C6'    C5'     1.392   .     S
C6'    H6'     1.007   .     S
C5'    C4'     1.394   .     D
C5'    H5'     1.006   .     S
C4'    C3'     1.376   .     S
C4'    O4'     1.395   .     S
C3'    C2'     1.395   .     D
C3'    O3'     1.373   .     S
C2'    H2'     1.000   .     S
O5     H5      0.940   .     S
O7     H7      0.919   .     S
O3     H3      0.910   .     S
O3'    H3'     0.993   .     S
O4'    H4'     0.969   .     S
