data_oxybutynin_DFT
_audit_creation_date              2017-09-03
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'I2/A'
_symmetry_Int_Tables_number       15
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,y,-z
  -x,-y,-z
  x+1/2,-y,z
  x+1/2,y+1/2,z+1/2
  -x,y+1/2,-z+1/2
  -x+1/2,-y+1/2,-z+1/2
  x,-y+1/2,z+1/2
_cell_length_a                    14.5727
_cell_length_b                    8.1855
_cell_length_c                    37.1685
_cell_angle_alpha                 90.0000
_cell_angle_beta                  91.8710
_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     0.616391   0.622579   0.348928   0.04730  Uiso   1.00
C2     C     0.548248   0.589612   0.317198   0.04150  Uiso   1.00
C3     C     0.422354   0.542985   0.259484   0.04150  Uiso   1.00
C4     C     0.569875   0.491809   0.287982   0.04150  Uiso   1.00
C5     C     0.461224   0.660517   0.317298   0.04150  Uiso   1.00
C6     C     0.398966   0.637122   0.288784   0.04150  Uiso   1.00
C7     C     0.507615   0.468531   0.259452   0.04150  Uiso   1.00
H8     H     0.636863   0.435178   0.286722   0.05390  Uiso   1.00
H9     H     0.442681   0.735036   0.339798   0.05390  Uiso   1.00
H10    H     0.332256   0.695583   0.289413   0.05390  Uiso   1.00
H11    H     0.525776   0.390990   0.237245   0.05390  Uiso   1.00
H12    H     0.374197   0.525789   0.237019   0.05390  Uiso   1.00
C13    C     0.715944   0.653724   0.336346   0.06090  Uiso   1.00
C14    C     0.812189   0.833813   0.297252   0.06090  Uiso   1.00
C15    C     0.878351   0.733874   0.355535   0.06090  Uiso   1.00
C16    C     0.875400   0.878025   0.329526   0.06090  Uiso   1.00
C17    C     0.782501   0.690457   0.368203   0.06090  Uiso   1.00
C18    C     0.715827   0.794525   0.308968   0.06090  Uiso   1.00
H19    H     0.841845   0.735450   0.282835   0.07910  Uiso   1.00
H20    H     0.907743   0.628278   0.342110   0.07910  Uiso   1.00
H21    H     0.849680   0.986621   0.343219   0.07910  Uiso   1.00
H22    H     0.755276   0.791615   0.383773   0.07910  Uiso   1.00
H23    H     0.683631   0.900735   0.321568   0.07910  Uiso   1.00
H24    H     0.740706   0.543357   0.323069   0.07910  Uiso   1.00
H25    H     0.809154   0.940444   0.278328   0.07910  Uiso   1.00
H26    H     0.923746   0.759401   0.378776   0.07910  Uiso   1.00
H27    H     0.944185   0.907286   0.320530   0.07910  Uiso   1.00
H28    H     0.786842   0.585291   0.386213   0.07910  Uiso   1.00
H29    H     0.672136   0.762782   0.285653   0.07910  Uiso   1.00
O30    O     0.584080   0.763458   0.366812   0.04730  Uiso   1.00
H31    H     0.604420   0.768944   0.392262   0.06140  Uiso   1.00
C32    C     0.609571   0.472903   0.374524   0.04730  Uiso   1.00
O33    O     0.570401   0.485060   0.402684   0.04730  Uiso   1.00
C34    C     0.648888   0.305303   0.364240   0.04730  Uiso   1.00
H35    H     0.652061   0.292557   0.335116   0.06140  Uiso   1.00
H36    H     0.600663   0.213670   0.373620   0.06140  Uiso   1.00
C37    C     0.738753   0.276538   0.381288   0.04730  Uiso   1.00
C38    C     0.812217   0.255923   0.395829   0.04730  Uiso   1.00
C39    C     0.904142   0.232979   0.411017   0.04730  Uiso   1.00
H40    H     0.937141   0.126971   0.399450   0.06140  Uiso   1.00
H41    H     0.948173   0.337170   0.405696   0.06140  Uiso   1.00
N42    N     0.908651   0.208792   0.451349   0.05980  Uiso   1.00
H43    H     0.917790   0.461831   0.457477   0.07780  Uiso   1.00
C44    C     0.882376   0.363138   0.470885   0.05980  Uiso   1.00
H45    H     0.809044   0.381462   0.466268   0.07780  Uiso   1.00
H46    H     0.978785   0.185807   0.456556   0.07780  Uiso   1.00
C47    C     0.909790   0.358439   0.510492   0.05980  Uiso   1.00
H48    H     0.982799   0.332280   0.514230   0.07780  Uiso   1.00
H49    H     0.872203   0.267717   0.525544   0.07780  Uiso   1.00
H50    H     0.896084   0.477343   0.522214   0.07780  Uiso   1.00
C51    C     0.855050   0.061222   0.463284   0.05980  Uiso   1.00
H52    H     0.863378   0.054675   0.492404   0.07780  Uiso   1.00
H53    H     0.783190   0.083301   0.455894   0.07780  Uiso   1.00
C54    C     0.888979  -0.094725   0.446531   0.05980  Uiso   1.00
H55    H     0.963288  -0.105955   0.449747   0.07780  Uiso   1.00
H56    H     0.870116  -0.101204   0.418095   0.07780  Uiso   1.00
H57    H     0.856795  -0.197804   0.459629   0.07780  Uiso   1.00
Cl58   Cl    1.118769   0.129461   0.448143   0.08790  Uiso   1.00
O59    O     1.25000    0.350010   0.50000    0.16850  Uiso   1.00
H60    H     1.220761   0.279239   0.484272   0.21905  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     C2      1.546   .     S
C1     C13     1.562   .     S
C1     O30     1.408   .     S
C1     C32     1.566   .     S
C2     C4      1.404   .     S
C2     C5      1.402   .     S
C3     C6      1.395   .     S
C3     C7      1.396   .     S
C3     H12     1.085   .     S
C4     C7      1.396   .     S
C4     H8      1.085   .     S
C5     C6      1.396   .     S
C5     H9      1.079   .     S
C6     H10     1.087   .     S
C7     H11     1.085   .     S
C13    C17     1.540   .     S
C13    C18     1.543   .     S
C13    H24     1.094   .     S
C14    C16     1.533   .     S
C14    C18     1.536   .     S
C14    H19     1.098   .     S
C14    H25     1.098   .     S
C15    C16     1.533   .     S
C15    C17     1.536   .     S
C15    H20     1.097   .     S
C15    H26     1.095   .     S
C16    H21     1.100   .     S
C16    H27     1.096   .     S
C17    H22     1.097   .     S
C17    H28     1.094   .     S
C18    H23     1.098   .     S
C18    H29     1.094   .     S
O30    H31     0.984   .     S
C32    O33     1.214   .     S
C32    C34     1.548   .     S
C34    H35     1.094   .     S
C34    H36     1.096   .     S
C34    C37     1.461   .     S
C37    C38     1.211   .     S
C38    C39     1.458   .     S
C39    H40     1.091   .     S
C39    H41     1.092   .     S
C39    N42     1.506   .     S
N42    C44     1.511   .     S
N42    H46     1.054   .     S
N42    C51     1.504   .     S
H43    C44     1.092   .     S
C44    H45     1.091   .     S
C44    C47     1.522   .     S
C47    H48     1.089   .     S
C47    H49     1.072   .     S
C47    H50     1.118   .     S
C51    H52     1.103   .     S
C51    H53     1.091   .     S
C51    C54     1.514   1_545 S
C54    C51     1.514   1_565 S
C54    H55     1.093   .     S
C54    H56     1.089   .     S
C54    H57     1.092   .     S
H60    O59     0.977   .     S
O59    H60     0.977   2     S
