data_prednicarbate_DFT
_audit_creation_date              2019-04-08
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P212121'
_symmetry_Int_Tables_number       19
_symmetry_cell_setting            orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,-y,z+1/2
  -x,y+1/2,-z+1/2
  x+1/2,-y+1/2,-z
_cell_length_a                    7.6999
_cell_length_b                    10.7573
_cell_length_c                    31.3601
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_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     0.46669   0.80475  -0.11835   0.05620  Uiso   1.00
O2     O     0.46933   0.72797  -0.14774   0.05620  Uiso   1.00
C3     C     0.62675   0.86219  -0.10164   0.05620  Uiso   1.00
H4     H     0.74837   0.83481  -0.11636   0.07400  Uiso   1.00
C5     C     0.30384   0.84395  -0.09809   0.05620  Uiso   1.00
C6     C     0.62108   0.94798  -0.07058   0.05620  Uiso   1.00
H7     H     0.74072   0.99208  -0.06014   0.07400  Uiso   1.00
C9     C     0.29684   0.93117  -0.06727   0.05620  Uiso   1.00
C10    C     0.45726   0.99705  -0.05054   0.05620  Uiso   1.00
C11    C     0.44622   1.13629  -0.06445   0.05620  Uiso   1.00
H8     H     0.18631   0.80127  -0.11027   0.07400  Uiso   1.00
H12    H     0.34552   1.18770  -0.04743   0.07400  Uiso   1.00
H13    H     0.56967   1.18243  -0.05834   0.07400  Uiso   1.00
H14    H     0.41874   1.14247  -0.09854   0.07400  Uiso   1.00
C15    C     0.46077   0.97720  -0.00046   0.05620  Uiso   1.00
H16    H     0.46287   0.87559   0.00393   0.07400  Uiso   1.00
C17    C     0.29083   1.02206   0.02152   0.05620  Uiso   1.00
H18    H     0.27590   1.12278   0.01711   0.07400  Uiso   1.00
C19    C     0.13230   0.95783   0.00138   0.05620  Uiso   1.00
H20    H     0.01312   0.99668   0.01493   0.07400  Uiso   1.00
H21    H     0.13492   0.85884   0.01008   0.07400  Uiso   1.00
C22    C     0.12719   0.96946  -0.04748   0.05620  Uiso   1.00
H23    H     0.09951   1.06635  -0.05616   0.07400  Uiso   1.00
H24    H     0.02182   0.91311  -0.06067   0.07400  Uiso   1.00
C25    C     0.62884   1.02243   0.02200   0.05620  Uiso   1.00
H26    H     0.73628   0.96611   0.00990   0.07400  Uiso   1.00
C27    C     0.30045   0.99210   0.06931   0.05620  Uiso   1.00
C28    C     0.62589   1.00291   0.07083   0.05620  Uiso   1.00
H29    H     0.63955   0.90325   0.07693   0.07400  Uiso   1.00
H30    H     0.74138   1.04890   0.08367   0.07400  Uiso   1.00
C31    C     0.45901   1.05001   0.09237   0.05620  Uiso   1.00
O32    O     0.67935   1.14688   0.01081   0.05620  Uiso   1.00
H33    H     0.58263   1.20189   0.01610   0.07400  Uiso   1.00
C34    C     0.45222   1.19389   0.09345   0.05620  Uiso   1.00
H35    H     0.42336   1.23301   0.06205   0.07400  Uiso   1.00
H36    H     0.57591   1.23179   0.10456   0.07400  Uiso   1.00
H37    H     0.35139   1.22843   0.11485   0.07400  Uiso   1.00
C38    C     0.42276   0.99845   0.13914   0.05620  Uiso   1.00
C39    C     0.22383   1.01746   0.14413   0.05620  Uiso   1.00
H40    H     0.17038   0.93832   0.16158   0.07400  Uiso   1.00
H41    H     0.19785   1.10076   0.16273   0.07400  Uiso   1.00
H42    H     0.31846   0.89090   0.07142   0.07400  Uiso   1.00
C43    C     0.14672   1.02495   0.09846   0.05620  Uiso   1.00
H44    H     0.09761   1.11846   0.09182   0.07400  Uiso   1.00
H45    H     0.03839   0.96039   0.09480   0.07400  Uiso   1.00
O46    O     0.46943   0.87004   0.13874   0.06540  Uiso   1.00
C47    C     0.44898   0.80612   0.17541   0.06540  Uiso   1.00
O48    O     0.41377   0.85168   0.20981   0.06540  Uiso   1.00
O49    O     0.47888   0.68707   0.16714   0.06540  Uiso   1.00
C50    C     0.48223   0.60296   0.20382   0.06540  Uiso   1.00
H51    H     0.35530   0.60636   0.21922   0.08500  Uiso   1.00
H52    H     0.57814   0.63782   0.22651   0.08500  Uiso   1.00
C53    C     0.52645   0.47513   0.18696   0.06540  Uiso   1.00
H54    H     0.65465   0.47383   0.17197   0.08500  Uiso   1.00
H55    H     0.43066   0.44495   0.16340   0.08500  Uiso   1.00
H56    H     0.52593   0.40814   0.21314   0.08500  Uiso   1.00
C57    C     0.53019   1.06902   0.17332   0.06540  Uiso   1.00
O58    O     0.47453   1.16071   0.19131   0.06540  Uiso   1.00
C59    C     0.71484   1.02179   0.18153   0.06540  Uiso   1.00
H60    H     0.78642   1.01412   0.15161   0.08500  Uiso   1.00
H61    H     0.71324   0.93056   0.19652   0.08500  Uiso   1.00
O62    O     0.80357   1.10094   0.21075   0.06540  Uiso   1.00
C63    C     0.86437   1.20956   0.19469   0.06540  Uiso   1.00
O64    O     0.85382   1.23514   0.15698   0.06540  Uiso   1.00
C65    C     0.94182   1.29040   0.22898   0.06540  Uiso   1.00
H66    H     0.99937   1.23121   0.25360   0.08500  Uiso   1.00
H67    H     0.83186   1.33678   0.24455   0.08500  Uiso   1.00
C68    C     1.07189   1.38446   0.21136   0.06540  Uiso   1.00
H69    H     1.01606   1.43633   0.18470   0.08500  Uiso   1.00
H70    H     1.18935   1.33782   0.20001   0.08500  Uiso   1.00
H71    H     1.10850   1.45088   0.23610   0.08500  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     O2      1.238   .     S
C1     C3      1.475   .     S
C1     C5      1.468   .     S
C3     H4      1.085   .     S
C3     C6      1.342   .     S
C5     C9      1.348   .     S
C5     H8      1.084   .     S
C6     H7      1.087   .     S
C6     C10     1.505   .     S
C9     C10     1.518   .     S
C9     C22     1.504   .     S
C10    C11     1.562   .     S
C10    C15     1.585   .     S
C11    H12     1.092   .     S
C11    H13     1.089   .     S
C11    H14     1.092   .     S
C15    H16     1.102   .     S
C15    C17     1.556   .     S
C15    C25     1.552   .     S
C17    H18     1.098   .     S
C17    C19     1.538   .     S
C17    C27     1.535   .     S
C19    H20     1.094   .     S
C19    H21     1.099   .     S
C19    C22     1.538   .     S
C22    H23     1.098   .     S
C22    H24     1.094   .     S
C25    H26     1.093   .     S
C25    C28     1.546   .     S
C25    O32     1.438   .     S
C27    C31     1.550   .     S
C27    H42     1.099   .     S
C27    C43     1.537   .     S
C28    H29     1.094   .     S
C28    H30     1.094   .     S
C28    C31     1.538   .     S
C31    C34     1.549   .     S
C31    C38     1.593   .     S
O32    H33     0.966   .     S
C34    H35     1.094   .     S
C34    H36     1.093   .     S
C34    H37     1.091   .     S
C38    C39     1.553   .     S
C38    O46     1.427   .     S
C38    C57     1.552   .     S
C39    H40     1.092   .     S
C39    H41     1.088   .     S
C39    C43     1.553   .     S
C43    H44     1.095   .     S
C43    H45     1.091   .     S
O46    C47     1.349   .     S
C47    O48     1.216   .     S
C47    O49     1.327   .     S
O49    C50     1.464   .     S
C50    H51     1.091   .     S
C50    H52     1.092   .     S
C50    C53     1.512   .     S
C53    H54     1.093   .     S
C53    H55     1.093   .     S
C53    H56     1.092   .     S
C57    O58     1.214   .     S
C57    C59     1.532   .     S
C59    H60     1.091   .     S
C59    H61     1.088   .     S
C59    O62     1.425   .     S
O62    C63     1.356   .     S
C63    O64     1.217   .     S
C63    C65     1.506   .     S
C65    H66     1.095   .     S
C65    H67     1.097   .     S
C65    C68     1.527   .     S
C68    H69     1.093   .     S
C68    H70     1.094   .     S
C68    H71     1.092   .     S
