data_TP-NCT
_audit_creation_date              2013-09-14
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P21/C'
_symmetry_Int_Tables_number       14
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y+1/2,-z+1/2
  -x,-y,-z
  x,-y+1/2,z+1/2
_cell_length_a                    3.8669
_cell_length_b                    16.6497
_cell_length_c                    21.7468
_cell_angle_alpha                 90.0000
_cell_angle_beta                  99.5215
_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
N1     N    -2.80002  -0.08388  -0.54139   0.38870  Uani   1.00
C2     C    -2.72067  -0.08446  -0.47864   0.59741  Uani   1.00
C3     C    -2.56562  -0.15037  -0.44566   0.21850  Uani   1.00
C4     C    -2.48291  -0.21817  -0.47757   0.57013  Uani   1.00
C5     C    -2.56378  -0.21861  -0.54256   0.51369  Uani   1.00
C6     C    -2.72219  -0.14990  -0.57182   0.08868  Uani   1.00
C7     C    -2.48045  -0.29057  -0.57888   0.58730  Uani   1.00
O8     O    -2.47774  -0.36047  -0.55606   0.19674  Uani   1.00
N9     N    -2.41207  -0.27703  -0.63669   0.20808  Uani   1.00
H10    H    -2.78484  -0.02996  -0.45484   0.28919  Uani   1.00
H11    H    -2.50361  -0.14753  -0.39496   0.09221  Uani   1.00
H12    H    -2.35397  -0.27039  -0.45367   0.13525  Uani   1.00
H13    H    -2.79703  -0.14771  -0.62241   0.26083  Uani   1.00
H14    H    -2.38156  -0.22004  -0.65323   0.37882  Uani   1.00
H15    H    -2.34321  -0.32423  -0.66321   0.06291  Uani   1.00
C16    C     0.16191   0.40609   0.24737   0.22044  Uani   1.00
N17    N     0.06935   0.48745   0.24506   0.60118  Uani   1.00
C18    C    -0.07890   0.53078   0.29059   0.58419  Uani   1.00
C19    C    -0.11394   0.48302   0.34333   1.06488  Uani   1.00
C20    C    -0.02682   0.40201   0.34645   0.95776  Uani   1.00
N21    N     0.10502   0.36340   0.29932   1.14206  Uani   1.00
N22    N    -0.09320   0.36763   0.39998   0.72036  Uani   1.00
C23    C    -0.21850   0.42875   0.43039   0.70376  Uani   1.00
N24    N    -0.23530   0.49921   0.39850   0.20721  Uani   1.00
O25    O    -0.16748   0.60260   0.28094   0.26621  Uani   1.00
C26    C     0.12723   0.53085   0.18920   0.13387  Uani   1.00
O27    O     0.28948   0.37388   0.20451   0.41150  Uani   1.00
C28    C     0.17395   0.27729   0.30178   0.13361  Uani   1.00
H29    H    -0.29772   0.42217   0.47586   0.21557  Uani   1.00
H30    H    -0.32532   0.55506   0.41320   0.17833  Uani   1.00
H31    H     0.15610   0.59450   0.20128   0.57618  Uani   1.00
H32    H    -0.09046   0.52211   0.15036   0.07257  Uani   1.00
H33    H     0.36511   0.50774   0.17447   0.19902  Uani   1.00
H34    H     0.37017   0.26415   0.27245   0.13163  Uani   1.00
H35    H    -0.06374   0.24286   0.28401   0.26914  Uani   1.00
H36    H     0.27025   0.26045   0.35013   0.24854  Uani   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
N1     C2      1.348   .     S
N1     C6      1.343   .     D
C2     C3      1.391   .     D
C2     H10     1.093   .     S
C3     C4      1.390   .     S
C3     H11     1.090   .     S
C4     C5      1.396   .     D
C4     H12     1.090   .     S
C5     C6      1.400   .     S
C5     C7      1.499   .     S
C6     H13     1.091   .     S
C7     O8      1.265   .     D
C7     N9      1.346   .     S
N9     H14     1.028   .     S
N9     H15     1.035   .     S
C16    N17     1.400   .     S
C16    N21     1.383   .     S
C16    O27     1.246   .     D
N17    C18     1.420   .     S
N17    C26     1.462   .     S
C18    C19     1.420   .     S
C18    O25     1.252   .     D
C19    C20     1.389   .     D
C19    N24     1.385   .     S
C20    N21     1.377   .     S
C20    N22     1.359   .     S
N21    C28     1.458   .     S
N22    C23     1.347   .     D
C23    N24     1.359   .     S
C23    H29     1.088   .     S
N24    H30     1.061   .     S
C26    H31     1.093   .     S
C26    H32     1.099   .     S
C26    H33     1.093   .     S
C28    H34     1.091   .     S
C28    H35     1.098   .     S
C28    H36     1.092   .     S
