data_RAJFAK_rPBE_D2star
_audit_creation_method         'generated by CrystalMaker 2.0.7'
_cell_length_a                  14.8060(0)
_cell_length_b                  13.1790(0)
_cell_length_c                  24.4170(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                97.7380(0)
_cell_angle_gamma               90.0000(0)


loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,-y,-z'
'1/2+x,1/2-y,1/2+z'
'1/2-x,1/2+y,1/2-z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C       C1      0.9308    0.5601    0.0942
  C       C2      0.8723    0.7109    0.0415
  C       C3      0.7948    0.7515    0.0017
  C       C4      0.7108    0.7768    0.0276
  C       C5      0.6829    0.8867    0.1011
  C       C6      0.6053    0.8350    0.1100
  C       C7      0.5573    0.8655    0.1511
  C       C8      0.5853    0.9479    0.1834
  C       C9      0.6633    0.9984    0.1749
  C      C10      0.7118    0.9683    0.1342
  C      C11      0.5304    0.9816    0.2262
  C      C12      0.6305    0.7944    0.9848
  C      C13      0.5853    0.7112    0.9606
  C      C14      0.5121    0.7232    0.9204
  C      C15      0.4830    0.8187    0.9043
  C      C16      0.5276    0.9018    0.9285
  C      C17      0.6015    0.8899    0.9684
  C      C18      0.7272    0.6572    0.1826
  C      C19      0.7277    0.7083    0.2357
  C      C20      0.6641    0.6867    0.2703
  C      C21      0.6682    0.7348    0.3202
  C      C22      0.7349    0.8054    0.3355
  C      C23      0.7980    0.8277    0.3009
  C      C24      0.7947    0.7790    0.2512
  C      C25      0.4383    0.5840    0.0842
  C      C26      0.3712    0.7340    0.0345
  C      C27      0.2904    0.7725    0.9966
  C      C28      0.2065    0.7883    0.0242
  C      C29      0.1766    0.8826    0.1030
  C      C30      0.1031    0.8225    0.1107
  C      C31      0.0571    0.8402    0.1546
  C      C32      0.0827    0.9178    0.1909
  C      C33      0.1559    0.9774    0.1831
  C      C34      0.2026    0.9601    0.1395
  C      C35      0.0286    0.9379    0.2361
  C      C36      0.1244    0.8072    0.9830
  C      C37      0.0743    0.7252    0.9614
  C      C38      0.9994    0.7387    0.9226
  C      C39      0.9737    0.8347    0.9053
  C      C40      0.0234    0.9167    0.9267
  C      C41      0.0987    0.9032    0.9654
  C      C42      0.2459    0.6600    0.1832
  C      C43      0.2507    0.7090    0.2372
  C      C44      0.1904    0.6855    0.2736
  C      C45      0.1958    0.7346    0.3233
  C      C46      0.2608    0.8080    0.3366
  C      C47      0.3212    0.8313    0.3005
  C      C48      0.3165    0.7818    0.2511
  Cl     Cl1      0.6617    0.4947    0.0587
  Cl     Cl2      0.1606    0.5101    0.0563
  F       F1      0.5502    0.0767    0.2436
  F       F2      0.4401    0.9795    0.2073
  F       F3      0.5413    0.9222    0.2717
  F       F4      0.0163    0.8544    0.2661
  F       F5      0.9436    0.9710    0.2163
  F       F6      0.0658    0.0089    0.2716
  H       H1      0.9883    0.5572    0.0752
  H       H2      0.9119    0.4883    0.1041
  H       H3      0.9412    0.6031    0.1294
  H       H4      0.9312    0.7116    0.0238
  H       H5      0.8813    0.7521    0.0774
  H       H6      0.8162    0.8163    0.9838
  H       H7      0.7781    0.6999    0.9704
  H       H8      0.6960    0.7174    0.0523
  H       H9      0.5830    0.7744    0.0861
  H      H10      0.4997    0.8270    0.1574
  H      H11      0.6850    0.0594    0.1988
  H      H12      0.7698    0.0058    0.1277
  H      H13      0.6062    0.6401    0.9735
  H      H14      0.4783    0.6609    0.9032
  H      H15      0.4283    0.8277    0.8745
  H      H16      0.5060    0.9731    0.9168
  H      H17      0.6345    0.9521    0.9862
  H      H18      0.8009    0.5998    0.0732
  H      H19      0.8467    0.5646    0.0224
  H      H20      0.6145    0.6345    0.2587
  H      H21      0.6211    0.7186    0.3458
  H      H22      0.7380    0.8426    0.3724
  H      H23      0.8472    0.8807    0.3121
  H      H24      0.8411    0.7945    0.2252
  H      H25      0.6623    0.5634    0.1359
  H      H26      0.4909    0.5797    0.0611
  H      H27      0.4216    0.5127    0.0962
  H      H28      0.4554    0.6280    0.1185
  H      H29      0.4282    0.7356    0.0148
  H      H30      0.3824    0.7760    0.0701
  H      H31      0.3076    0.8404    0.9800
  H      H32      0.2752    0.7229    0.9642
  H      H33      0.1947    0.7243    0.0464
  H      H34      0.0831    0.7646    0.0843
  H      H35      0.0031    0.7950    0.1605
  H      H36      0.1758    0.0350    0.2098
  H      H37      0.2574    0.0039    0.1338
  H      H38      0.0929    0.6540    0.9753
  H      H39      0.9621    0.6773    0.9073
  H      H40      0.9177    0.8449    0.8765
  H      H41      0.0043    0.9882    0.9140
  H      H42      0.1352    0.9646    0.9814
  H      H43      0.3077    0.6234    0.0716
  H      H44      0.3439    0.5870    0.0172
  H      H45      0.1415    0.6320    0.2632
  H      H46      0.1505    0.7175    0.3500
  H      H47      0.2643    0.8463    0.3732
  H      H48      0.3691    0.8864    0.3103
  H      H49      0.3604    0.7989    0.2237
  H      H50      0.1784    0.5664    0.1375
  N       N1      0.8562    0.6047    0.0564
  N       N2      0.3584    0.6278    0.0507
  O       O1      0.7343    0.8631    0.0617
  O       O2      0.7849    0.6706    0.1525
  O       O3      0.6578    0.5942    0.1701
  O       O4      0.2269    0.8707    0.0616
  O       O5      0.2979    0.6792    0.1502
  O       O6      0.1792    0.5931    0.1732

