
#######################################################################
#
#                 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_BUMETANIDE.cif
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   5.0017
_cell_length_b                   9.2265
_cell_length_c                   19.5993
_cell_angle_alpha                80.790
_cell_angle_beta                 82.840
_cell_angle_gamma                86.810
_cell_volume                     885.261
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 1.4704 -0.1661 0.6365
O2 O 1.6472 -0.1788 0.5735
O3 O 1.5573 -0.2270 0.7035
N4 N 1.1913 -0.2428 0.6306
C5 C 1.4080 0.0261 0.6377
C6 C 1.5718 0.1234 0.5915
C7 C 1.5379 0.2734 0.5954
C8 C 1.3355 0.3265 0.6422
C9 C 1.1648 0.2289 0.6882
C10 C 1.2126 0.0763 0.6866
O11 O 1.0466 -0.0245 0.7294
C12 C 1.0746 -0.0593 0.8002
N13 N 0.9642 0.2734 0.7351
O14 O 1.9024 0.3299 0.5054
O15 O 1.7085 0.5108 0.5625
C16 C 1.2506 0.0107 0.8331
C17 C 1.2602 -0.0306 0.9045
C18 C 1.0983 -0.1412 0.9423
C19 C 0.9257 -0.2111 0.9082
C20 C 0.9114 -0.1703 0.8371
C21 C 0.8768 0.4259 0.7375
C22 C 0.6461 0.4341 0.7955
C23 C 0.7236 0.3858 0.8689
C24 C 0.4845 0.3952 0.9247
C25 C 1.7298 0.3740 0.5501
H26 H 1.0344 -0.2234 0.6673
H27 H 1.1380 -0.2323 0.5810
H28 H 1.7266 0.0831 0.5544
H29 H 1.3094 0.4445 0.6426
H30 H 0.8278 0.1964 0.7565
H31 H 0.8128 0.4788 0.6873
H32 H 1.0484 0.4872 0.7469
H33 H 1.3784 0.0961 0.8032
H34 H 1.1055 -0.1720 0.9981
H35 H 0.7984 -0.2977 0.9373
H36 H 0.7743 -0.2213 0.8097
H37 H 1.3974 0.0242 0.9304
H38 H 0.4805 0.3670 0.7869
H39 H 0.5645 0.5481 0.7901
H40 H 0.8856 0.4552 0.8773
H41 H 0.8104 0.2725 0.8739
H42 H 0.5448 0.3639 0.9772
H43 H 0.3948 0.5076 0.9210
H44 H 0.3249 0.3220 0.9191
H45 H 1.8584 0.5738 0.5332

#END
