data_search1
_audit_creation_date              2016-04-01
_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                    10.6260
_cell_length_b                    7.1288
_cell_length_c                    14.1240
_cell_angle_alpha                 90.0000
_cell_angle_beta                  121.6000
_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
Cl1    Cl    0.64910   0.72510   0.94750   0.00000  Uiso   1.00
C2     C     0.45590   0.72300   0.87300   0.00000  Uiso   1.00
C3     C     0.38800   0.70500   0.94300   0.00000  Uiso   1.00
S4     S     0.20240   0.61780   0.86690   0.00000  Uiso   1.00
C5     C     0.13880   0.77200   0.74880   0.00000  Uiso   1.00
N6     N     0.23080   0.75200   0.70170   0.00000  Uiso   1.00
C7     C     0.38540   0.74100   0.76140   0.00000  Uiso   1.00
C8     C     0.45590   0.75200   0.69180   0.00000  Uiso   1.00
O9     O     0.47040   0.91200   0.66410   0.00000  Uiso   1.00
O10    O     0.48380   0.60000   0.66450   0.00000  Uiso   1.00
C11    C     0.12210   0.66900   0.60270   0.00000  Uiso   1.00
O12    O     0.12400   0.60300   0.52510   0.00000  Uiso   1.00
C13    C     0.00650   0.69900   0.63650   0.00000  Uiso   1.00
N14    N    -0.07080   0.53100   0.63340   0.00000  Uiso   1.00
C15    C    -0.21650   0.52800   0.59380   0.00000  Uiso   1.00
O16    O    -0.29120   0.67430   0.56010   0.00000  Uiso   1.00
C17    C    -0.28240   0.34600   0.59370   0.00000  Uiso   1.00
N18    N    -0.44740   0.37600   0.53650   0.00000  Uiso   1.00
C19    C    -0.22280   0.25300   0.70600   0.00000  Uiso   1.00
C20    C    -0.18000   0.06700   0.71990   0.00000  Uiso   1.00
C21    C    -0.13400  -0.01900   0.82100   0.00000  Uiso   1.00
C22    C    -0.12300   0.07700   0.90800   0.00000  Uiso   1.00
C23    C    -0.16500   0.26800   0.89560   0.00000  Uiso   1.00
C24    C    -0.21600   0.35700   0.79330   0.00000  Uiso   1.00
O25    O     0.12080   1.21800   0.69070   0.00000  Uiso   1.00
O26    O     0.41200   1.24900   0.74760   0.00000  Uiso   1.00
H27    H     0.60508   0.57683   0.71210   0.00000  Uiso   1.00
H28    H    -0.49180   0.48125   0.56944   0.00000  Uiso   1.00
H29    H    -0.25159   0.51039   0.77995   0.00000  Uiso   1.00
H30    H     0.07992   1.32180   0.72698   0.00000  Uiso   1.00
H31    H     0.24345   1.21800   0.73905   0.00000  Uiso   1.00
H32    H     0.37112   1.35280   0.78388   0.00000  Uiso   1.00
H33    H     0.53465   1.24900   0.79595   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
Cl1    C2      1.749   .     S
C2     C3      1.504   .     S
C2     C7      1.351   .     D
C3     S4      1.792   .     T
S4     C5      1.807   .     D
C5     N6      1.449   .     S
C5     C13     1.558   .     S
N6     C7      1.402   .     S
N6     C11     1.395   .     S
C7     C8      1.518   .     S
C8     O9      1.241   .     D
C8     O10     1.237   .     S
O10    H27     1.110   .     S
C11    O12     1.203   .     D
C11    C13     1.548   .     S
C13    N14     1.440   .     D
N14    C15     1.343   .     S
C15    O16     1.244   .     D
C15    C17     1.474   .     S
C17    N18     1.513   .     D
C17    C19     1.518   .     S
N18    H28     1.110   .     S
C19    C20     1.382   .     D
C19    C24     1.408   .     S
C20    C21     1.386   .     D
C21    C22     1.357   .     D
C22    C23     1.415   .     D
C23    C24     1.401   .     D
C24    H29     1.140   .     S
O25    H30     1.110   .     S
O25    H31     1.110   .     S
O26    H32     1.110   .     S
O26    H33     1.110   .     S
