data_cefprozil_4_DFT
_audit_creation_date              2019-02-14
_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                    11.2650
_cell_length_b                    11.3402
_cell_length_c                    14.7263
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.1249
_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
S1     S     0.45293   0.46997   0.76548   0.04630  Uiso   1.00
C2     C     0.34904   0.51348   0.85640   0.04900  Uiso   1.00
C3     C     0.37494   0.62375   0.91069   0.04900  Uiso   1.00
C4     C     0.45182   0.70861   0.88045   0.04900  Uiso   1.00
N5     N     0.50594   0.70156   0.79476   0.04900  Uiso   1.00
C6     C     0.47837   0.61933   0.72079   0.04900  Uiso   1.00
C7     C     0.60172   0.64179   0.68355   0.04900  Uiso   1.00
C8     C     0.62211   0.72114   0.76810   0.04900  Uiso   1.00
O9     O     0.70242   0.77705   0.80238   0.04900  Uiso   1.00
C10    C     0.48621   0.81616   0.93274   0.02100  Uiso   1.00
O11    O     0.49691   0.91673   0.88537   0.05200  Uiso   1.00
O12    O     0.50645   0.81708   1.01420   0.05000  Uiso   1.00
N13    N     0.68781   0.54359   0.68543   0.03930  Uiso   1.00
C14    C     0.71582   0.48150   0.61108   0.03930  Uiso   1.00
O15    O     0.68383   0.51006   0.53331   0.03930  Uiso   1.00
C16    C     0.78089   0.36535   0.62927   0.03930  Uiso   1.00
N17    N     0.85712   0.33712   0.54933   0.03930  Uiso   1.00
C18    C     0.69146   0.26876   0.64988   0.05530  Uiso   1.00
C19    C     0.71321   0.18938   0.72078   0.05530  Uiso   1.00
C20    C     0.63233   0.10049   0.74152   0.05530  Uiso   1.00
C21    C     0.52793   0.09020   0.69071   0.05530  Uiso   1.00
C22    C     0.50405   0.16933   0.62012   0.05530  Uiso   1.00
C23    C     0.58585   0.25751   0.60005   0.05530  Uiso   1.00
O24    O     0.45192  -0.00068   0.71088   0.05530  Uiso   1.00
C25    C     0.30844   0.64159   0.99477   0.07980  Uiso   1.00
C26    C     0.23067   0.57141   1.03907   0.07980  Uiso   1.00
C27    C     0.18391   0.44952   1.02390   0.07980  Uiso   1.00
H28    H     0.35560   0.43827   0.90222   0.04900  Uiso   1.00
H29    H     0.25863   0.51594   0.82925   0.04900  Uiso   1.00
H30    H     0.40438   0.64964   0.67902   0.04900  Uiso   1.00
H31    H     0.61066   0.68604   0.61782   0.04900  Uiso   1.00
H32    H     0.47471   0.91195   0.82096   0.06400  Uiso   1.00
H33    H     0.71497   0.51670   0.74882   0.07400  Uiso   1.00
H34    H     0.84164   0.37791   0.68640   0.07400  Uiso   1.00
H35    H     0.91557   0.40972   0.54125   0.07400  Uiso   1.00
H36    H     0.80802   0.32344   0.49153   0.07400  Uiso   1.00
H37    H     0.79487   0.19618   0.75979   0.05800  Uiso   1.00
H38    H     0.64990   0.03920   0.79635   0.05800  Uiso   1.00
H39    H     0.42363   0.16037   0.58016   0.05800  Uiso   1.00
H40    H     0.56674   0.31820   0.54492   0.05800  Uiso   1.00
H41    H     0.37512   0.01092   0.68038   0.05800  Uiso   1.00
H42    H     0.32340   0.72666   1.02603   0.14900  Uiso   1.00
H43    H     0.19428   0.61098   1.10023   0.14900  Uiso   1.00
H44    H     0.19364   0.41542   0.95546   0.14900  Uiso   1.00
H45    H     0.22728   0.38832   1.07121   0.14900  Uiso   1.00
H46    H     0.08924   0.44734   1.04052   0.14900  Uiso   1.00
S47    S     1.04928   0.46162   0.27388   0.04630  Uiso   1.00
C48    C     1.15456   0.42423   0.36610   0.04900  Uiso   1.00
C49    C     1.12762   0.32097   0.42779   0.04900  Uiso   1.00
C50    C     1.04442   0.23769   0.40763   0.04900  Uiso   1.00
N51    N     0.98121   0.24302   0.32522   0.04900  Uiso   1.00
C52    C     1.01119   0.30912   0.24292   0.04900  Uiso   1.00
C53    C     0.87784   0.29465   0.21287   0.04900  Uiso   1.00
C54    C     0.86172   0.24193   0.30892   0.04900  Uiso   1.00
O55    O     0.77736   0.22022   0.35834   0.04900  Uiso   1.00
C56    C     1.01863   0.12851   0.46479   0.05300  Uiso   1.00
O57    O     0.99446   0.14222   0.54833   0.07100  Uiso   1.00
O58    O     1.02569   0.03223   0.42325   0.02000  Uiso   1.00
N59    N     0.80742   0.39837   0.19791   0.03930  Uiso   1.00
C60    C     0.79269   0.44736   0.11403   0.03930  Uiso   1.00
O61    O     0.82455   0.39823   0.04392   0.03930  Uiso   1.00
C62    C     0.73305   0.56971   0.11489   0.03930  Uiso   1.00
N63    N     0.67251   0.59051   0.02735   0.03930  Uiso   1.00
C64    C     0.82337   0.66516   0.13577   0.05530  Uiso   1.00
C65    C     0.92236   0.68391   0.08027   0.05530  Uiso   1.00
C66    C     1.00240   0.77462   0.09857   0.05530  Uiso   1.00
C67    C     0.98401   0.84843   0.17380   0.05530  Uiso   1.00
C68    C     0.88687   0.82884   0.23115   0.05530  Uiso   1.00
C69    C     0.80727   0.73852   0.21136   0.05530  Uiso   1.00
O70    O     1.05607   0.94023   0.19450   0.05530  Uiso   1.00
C71    C     1.19772   0.30933   0.51148   0.07980  Uiso   1.00
C72    C     1.28297   0.37835   0.54797   0.07980  Uiso   1.00
C73    C     1.33863   0.49117   0.51677   0.07980  Uiso   1.00
H74    H     1.15301   0.50484   0.40637   0.04900  Uiso   1.00
H75    H     1.24230   0.41357   0.33590   0.04900  Uiso   1.00
H76    H     1.07997   0.26731   0.20213   0.04900  Uiso   1.00
H77    H     0.86702   0.23311   0.15644   0.04900  Uiso   1.00
H78    H     0.91009   0.26045   0.55908   0.06400  Uiso   1.00
H79    H     0.78898   0.44704   0.25420   0.07400  Uiso   1.00
H80    H     0.66874   0.56971   0.17042   0.07400  Uiso   1.00
H81    H     0.59215   0.54909   0.03008   0.07400  Uiso   1.00
H82    H     0.65282   0.67799   0.02279   0.07400  Uiso   1.00
H83    H     0.93609   0.62793   0.02134   0.05800  Uiso   1.00
H84    H     1.07554   0.79182   0.05274   0.05800  Uiso   1.00
H85    H     0.87545   0.88511   0.29014   0.05800  Uiso   1.00
H86    H     0.73150   0.72466   0.25554   0.05800  Uiso   1.00
H87    H     1.12686   0.94524   0.15490   0.05800  Uiso   1.00
H88    H     1.17409   0.23316   0.55181   0.14900  Uiso   1.00
H89    H     1.31591   0.34969   0.61387   0.14900  Uiso   1.00
H90    H     1.33602   0.50445   0.44380   0.14900  Uiso   1.00
H91    H     1.43196   0.49430   0.53757   0.14900  Uiso   1.00
H92    H     1.29440   0.56659   0.54884   0.14900  Uiso   1.00
O93    O     0.26830   0.98264   0.13088   0.11250  Uiso   1.00
O94    O     0.77227   0.52661   0.36696   0.11250  Uiso   1.00
H95    H     0.32627   0.92012   0.12652   0.12600  Uiso   1.00
H96    H     0.27682   1.02722   0.07165   0.12600  Uiso   1.00
H97    H     0.75115   0.51525   0.43112   0.12600  Uiso   1.00
H98    H     0.85309   0.55737   0.36573   0.12600  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
S1     C2      1.847   .     S
S1     C6      1.840   .     S
C2     C3      1.512   .     S
C2     H28     1.090   .     S
C2     H29     1.094   .     S
C3     C4      1.370   .     D
C3     C25     1.463   .     S
C4     N5      1.405   .     S
C4     C10     1.493   .     S
N5     C6      1.467   .     S
N5     C8      1.385   .     S
C6     C7      1.516   .     S
C6     H30     1.090   .     S
C7     C8      1.553   .     S
C7     N13     1.477   .     S
C7     H31     1.095   .     S
C8     O9      1.214   .     D
C10    O11     1.342   .     S
C10    O12     1.221   .     D
O11    H32     0.982   .     S
N13    C14     1.340   .     S
N13    H33     1.028   .     S
C14    O15     1.243   .     D
C14    C16     1.531   .     S
C16    N17     1.493   .     S
C16    C18     1.519   .     S
C16    H34     1.093   .     S
N17    H35     1.061   .     S
N17    H36     1.026   .     S
N17    H78     1.064   .     S
C18    C19     1.400   .     D
C18    C23     1.402   .     S
C19    C20     1.393   .     S
C19    H37     1.086   .     S
C20    C21     1.397   .     D
C20    H38     1.083   .     S
C21    C22     1.399   .     S
C21    O24     1.373   .     S
C22    C23     1.392   .     D
C22    H39     1.084   .     S
C23    H40     1.086   .     S
O24    H41     0.983   .     S
C25    C26     1.352   .     D
C25    H42     1.082   .     S
C26    C27     1.496   .     S
C26    H43     1.087   .     S
C27    H44     1.085   .     S
C27    H45     1.097   .     S
C27    H46     1.095   .     S
S47    C48     1.850   .     S
S47    C52     1.839   .     S
C48    C49     1.513   .     S
C48    H74     1.090   .     S
C48    H75     1.091   .     S
C49    C50     1.363   .     D
C49    C71     1.468   .     S
C50    N51     1.407   .     S
C50    C56     1.526   .     S
N51    C52     1.465   .     S
N51    C54     1.367   .     S
C52    C53     1.574   .     S
C52    H76     1.090   .     S
C53    C54     1.547   .     S
C53    N59     1.435   .     S
C53    H77     1.092   .     S
C54    O55     1.223   .     D
O58    C56     1.254   .     S
O57    C56     1.270   .     D
N59    C60     1.364   .     S
N59    H79     1.018   .     S
C60    O61     1.228   .     D
C60    C62     1.542   .     S
C62    N63     1.476   .     S
C62    C64     1.517   .     S
C62    H80     1.094   .     S
N63    H81     1.021   .     S
N63    H82     1.019   .     S
C64    C65     1.400   .     D
C64    C69     1.402   .     S
C65    C66     1.394   .     S
C65    H83     1.087   .     S
C66    C67     1.404   .     D
C66    H84     1.084   .     S
C67    C68     1.401   .     S
C67    O70     1.355   .     S
C68    C69     1.392   .     D
C68    H85     1.086   .     S
C69    H86     1.086   .     S
O70    H87     0.990   .     S
C71    C72     1.350   .     D
C71    H88     1.082   .     S
C72    C73     1.497   .     S
C72    H89     1.088   .     S
C73    H90     1.085   .     S
C73    H91     1.095   .     S
C73    H92     1.097   .     S
O94    H97     0.983   .     S
O94    H98     0.975   .     S
H95    O93     0.966   .     S
H96    O93     1.013   .     S
