
data_bisoprolol_2_DFT
_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                   8.1653
_cell_length_b                   8.5175
_cell_length_c                   16.7504
_cell_angle_alpha                89.1357
_cell_angle_beta                 78.1632
_cell_angle_gamma                81.7599
_cell_volume                     1128.29
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H1  H 0.21446 0.32193 0.67338
C2 C 0.27783 0.41838 0.68705
C3 C 0.42829 0.67849 0.71867
C4 C 0.30042 0.44601 0.76595
C5 C 0.33192 0.52185 0.62493
C6 C 0.41014 0.65188 0.63882
C7 C 0.37415 0.57765 0.78179
H8  H 0.31083 0.50126 0.56419
H9  H 0.38616 0.60307 0.84335
H10 H 0.48652 0.77942 0.73217
O11 O 0.24669 0.35542 0.83219
C12 C 0.23285 0.19216 0.82098
H13 H 0.14867 0.17737 0.77932
H14 H 0.35826 0.12553 0.79626
C15 C 0.15777 0.12782 0.90484
H16 H 0.02671 0.18674 0.92260
O17 O 0.15029 -0.03726 0.89828
H18 H 0.25319 -0.10410 0.91090
C19 C 0.25579 0.16330 0.96918
H20 H 0.38653 0.10485 0.95317
H21 H 0.25784 0.29052 0.97185
N22 N 0.17952 0.10736 1.05185
H23 H 0.05108 0.10081 1.05847
H24 H 0.23303 -0.01285 1.05874
C25 C 0.20033 0.20776 1.12217
H26 H 0.33384 0.22319 1.10962
C27 C 0.08795 0.36779 1.12466
H28 H -0.04532 0.35254 1.13493
H29 H 0.11901 0.43567 1.06908
H30 H 0.10424 0.43995 1.17512
C31 C 0.15808 0.11656 1.20116
H32 H 0.23739 0.00120 1.19784
H33 H 0.02551 0.09770 1.21394
H34 H 0.17930 0.18532 1.25182
C35 C 0.46883 0.76022 0.56969
H36 H 0.55855 0.83226 0.58656
H37 H 0.53337 0.69070 0.51507
O38 O 0.33391 0.86138 0.54453
C39 C 0.26311 0.98946 0.59976
H40 H 0.35419 1.07366 0.59819
H41 H 0.22986 0.94785 0.66264
C42 C 0.10477 1.06953 0.57329
H43 H 0.13646 1.09985 0.50834
H44 H 0.01267 0.98560 0.57980
O45 O 0.04013 1.20731 0.62194
C46 C -0.12089 1.28546 0.60903
H47 H -0.12903 1.26410 0.54546
C48 C -0.12543 1.46250 0.62297
H49 H -0.24722 1.52727 0.61604
H50 H -0.02422 1.50843 0.57991
H51 H -0.10898 1.48512 0.68479
C52 C -0.26502 1.21833 0.66566
H53 H -0.25518 1.09014 0.65630
H54 H -0.38689 1.27307 0.65361
H55 H -0.26306 1.24149 0.72957
C56 C 0.45258 -0.44910 1.02864
C57 C 0.37640 -0.28299 1.01217
O58 O 0.29705 -0.20080 1.07425
O59 O 0.39798 -0.23474 0.93905
H60 H 0.42737 -0.48313 1.09216

#END
