
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_capecitabine_DFT
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   5.2058
_cell_length_b                   9.5233
_cell_length_c                   34.7962
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1725.07
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N -0.91206 -0.24977 -0.23795
C2 C -0.99694 -0.31010 -0.27334
N3 N -0.85600 -0.28464 -0.30587
C4 C -0.65144 -0.20398 -0.30517
C5 C -0.57268 -0.14007 -0.27004
C6 C -0.70322 -0.16387 -0.23720
C7 C -1.07006 -0.26627 -0.20310
C8 C -0.93573 -0.34610 -0.17021
C9 C -1.06957 -0.28405 -0.13498
C10 C -1.09024 -0.12876 -0.14673
O11 O -1.13481 -0.13318 -0.18796
N12 N -0.50938 -0.17394 -0.33745
C13 C -0.53427 -0.22797 -0.37412
O14 O -0.35161 -0.16582 -0.39619
C15 C -0.28415 -0.23786 -0.43118
C16 C -0.38347 -0.16391 -0.46702
C17 C -0.25255 -0.02499 -0.47755
C18 C -0.33059 0.02502 -0.51785
C19 C -0.19374 0.15893 -0.53096
O20 O -0.68399 -0.31682 -0.38536
F21 F -0.36458 -0.05150 -0.26949
O22 O -1.19607 -0.37984 -0.27362
O23 O -0.96136 -0.49339 -0.17220
O24 O -1.31457 -0.34925 -0.13119
C25 C -0.85597 -0.04006 -0.13705
H26 H -0.64952 -0.11260 -0.21074
H27 H -1.24032 -0.32313 -0.21277
H28 H -0.73169 -0.31718 -0.16900
H29 H -0.95525 -0.29798 -0.10870
H30 H -1.25979 -0.07942 -0.13402
H31 H -0.35516 -0.10845 -0.33441
H32 H -0.07440 -0.24421 -0.43071
H33 H -0.36416 -0.34366 -0.42988
H34 H -0.59127 -0.14830 -0.46403
H35 H -0.35585 -0.23754 -0.49092
H36 H -0.04295 -0.03849 -0.47629
H37 H -0.29995 0.05543 -0.45607
H38 H -0.29143 -0.05833 -0.53883
H39 H -0.53937 0.04177 -0.51845
H40 H 0.01226 0.14039 -0.53500
H41 H -0.27256 0.19630 -0.55828
H42 H -0.21667 0.24386 -0.51009
H43 H -0.95043 -0.52057 -0.19888
H44 H -1.39899 -0.30597 -0.10943
H45 H -0.87848 0.06313 -0.15020
H46 H -0.83991 -0.02758 -0.10584
H47 H -0.67836 -0.08741 -0.14765

#END
