data_cefprozil_4.cif

_audit_creation_date               2019-02-09
_audit_creation_method             'generated by MedeA 2.20.4.6627'

_chemical_formula_sum              'C18H21N3O6S'

_symmetry_space_group_name_H-M     'P21'
_symmetry_Int_Tables_number        4

_cell_length_a                     11.26503
_cell_length_b                     11.34017
_cell_length_c                     14.72628
_cell_angle_alpha                  90.00
_cell_angle_beta                   90.12
_cell_angle_gamma                  90.00
_cell_volume                       1881.24
_cell_formula_units_Z              4

loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S1       2 a   0.46020   0.46887   0.77960 1.0
C2       2 a   0.35030   0.51648   0.86149 1.0
C3       2 a   0.37415   0.62741   0.91495 1.0
C4       2 a   0.45291   0.71128   0.88432 1.0
N5       2 a   0.50838   0.69977   0.79998 1.0
C6       2 a   0.48170   0.61203   0.72925 1.0
C7       2 a   0.60928   0.63446   0.69067 1.0
C8       2 a   0.62455   0.71843   0.77240 1.0
O9       2 a   0.70511   0.77668   0.80507 1.0
C10      2 a   0.48704   0.81949   0.93508 1.0
O11      2 a   0.49642   0.92016   0.88652 1.0
O12      2 a   0.50806   0.82227   0.01683 1.0
N13      2 a   0.68980   0.53635   0.69232 1.0
C14      2 a   0.71511   0.47616   0.61660 1.0
O15      2 a   0.67993   0.50789   0.53956 1.0
C16      2 a   0.78069   0.35966   0.63023 1.0
N17      2 a   0.85394   0.33658   0.54831 1.0
C18      2 a   0.69182   0.26263   0.64952 1.0
C19      2 a   0.70913   0.18832   0.72417 1.0
C20      2 a   0.62851   0.09926   0.74458 1.0
C21      2 a   0.52844   0.08370   0.68956 1.0
C22      2 a   0.50897   0.15790   0.61498 1.0
C23      2 a   0.59058   0.24642   0.59539 1.0
O24      2 a   0.45255   0.99223   0.70975 1.0
C25      2 a   0.30717   0.64795   0.99761 1.0
C26      2 a   0.22535   0.58128   0.04134 1.0
C27      2 a   0.17525   0.46146   0.02612 1.0
H28      2 a   0.34962   0.44235   0.90934 1.0
H29      2 a   0.26214   0.52033   0.82913 1.0
H30      2 a   0.40653   0.63859   0.68643 1.0
H31      2 a   0.61050   0.67607   0.62338 1.0
H32      2 a   0.47480   0.91329   0.82129 1.0
H33      2 a   0.71912   0.50775   0.75554 1.0
H34      2 a   0.84325   0.36885   0.68719 1.0
H35      2 a   0.91476   0.40864   0.54314 1.0
H36      2 a   0.80195   0.33282   0.49080 1.0
H37      2 a   0.78775   0.19985   0.76681 1.0
H38      2 a   0.64294   0.04227   0.80317 1.0
H39      2 a   0.43195   0.14460   0.57113 1.0
H40      2 a   0.57449   0.30364   0.53697 1.0
H41      2 a   0.37601   0.00033   0.67610 1.0
H42      2 a   0.32573   0.73273   0.02945 1.0
H43      2 a   0.18882   0.62335   0.10207 1.0
H44      2 a   0.19166   0.42307   0.95938 1.0
H45      2 a   0.21060   0.40056   0.07806 1.0
H46      2 a   0.07841   0.46324   0.03643 1.0
S47      2 a   0.04388   0.46583   0.28182 1.0
C48      2 a   0.15351   0.42048   0.36564 1.0
C49      2 a   0.12619   0.31524   0.42487 1.0
C50      2 a   0.03999   0.23441   0.40269 1.0
N51      2 a   0.97959   0.24410   0.32055 1.0
C52      2 a   0.01169   0.31817   0.24285 1.0
C53      2 a   0.88248   0.29916   0.20561 1.0
C54      2 a   0.86183   0.23250   0.29639 1.0
O55      2 a   0.77674   0.19243   0.33774 1.0
C56      2 a   0.01040   0.12601   0.45919 1.0
O57      2 a   0.97528   0.13984   0.54079 1.0
O58      2 a   0.02619   0.02889   0.41967 1.0
N59      2 a   0.80964   0.40160   0.19231 1.0
C60      2 a   0.79093   0.45114   0.10931 1.0
O61      2 a   0.82010   0.39996   0.03825 1.0
C62      2 a   0.73185   0.57341   0.11246 1.0
N63      2 a   0.67614   0.60155   0.02440 1.0
C64      2 a   0.81820   0.66939   0.14040 1.0
C65      2 a   0.91991   0.69552   0.08982 1.0
C66      2 a   0.99098   0.79246   0.11121 1.0
C67      2 a   0.96035   0.86646   0.18403 1.0
C68      2 a   0.86236   0.83725   0.23795 1.0
C69      2 a   0.79212   0.74061   0.21553 1.0
O70      2 a   0.01806   0.96829   0.20479 1.0
C71      2 a   0.19484   0.29745   0.50739 1.0
C72      2 a   0.28378   0.36109   0.54561 1.0
C73      2 a   0.34319   0.47226   0.51688 1.0
H74      2 a   0.16025   0.49905   0.40888 1.0
H75      2 a   0.23859   0.40799   0.33035 1.0
H76      2 a   0.08530   0.28171   0.20303 1.0
H77      2 a   0.87971   0.24392   0.14435 1.0
H78      2 a   0.90501   0.25475   0.55204 1.0
H79      2 a   0.78605   0.44745   0.24924 1.0
H80      2 a   0.66443   0.56880   0.16657 1.0
H81      2 a   0.60200   0.54951   0.01710 1.0
H82      2 a   0.64397   0.68614   0.02840 1.0
H83      2 a   0.94260   0.64180   0.03074 1.0
H84      2 a   0.06572   0.81414   0.06740 1.0
H85      2 a   0.84084   0.89346   0.29573 1.0
H86      2 a   0.71308   0.72187   0.25599 1.0
H87      2 a   0.08912   0.98335   0.16543 1.0
H88      2 a   0.16823   0.21983   0.54606 1.0
H89      2 a   0.31635   0.32653   0.61036 1.0
H90      2 a   0.34462   0.48598   0.44345 1.0
H91      2 a   0.43550   0.47410   0.54137 1.0
H92      2 a   0.29856   0.54918   0.54769 1.0
O93      2 a   0.22613   0.00223   0.12583 1.0
O94      2 a   0.76543   0.50106   0.37404 1.0
H95      2 a   0.22333   0.93501   0.08339 1.0
H96      2 a   0.25340   0.06271   0.07915 1.0
H97      2 a   0.74216   0.50520   0.43962 1.0
H98      2 a   0.84711   0.53072   0.36866 1.0
