# NDI-hex cryst optimized by PBE-D3paw600, SG=P-1, nm=1
data_nolabel
_cell_length_a     4.57766528
_cell_length_b     8.52286948
_cell_length_c     14.41495931
_cell_angle_alpha  93.87434940
_cell_angle_beta   95.59289437
_cell_angle_gamma  93.55221946
_cell_formula_units_Z  1
_symmetry_space_group_name_H-M  'P-1'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  N     .20582243  -.28918773   .15344521
  C    -.03867735  -.32715022   .08784848
  C     .37377262  -.14508677   .16330171
  C    -.11537337  -.20775005   .02134026
  C     .27891020  -.02256965   .10110678
  C    -.34637843  -.24098035  -.04861016
  C     .04113478  -.05817454   .03095931
  C     .42750605   .12570018   .10973428
  C    -.42750605  -.12570018  -.10973428
  C    -.04113478   .05817454  -.03095931
  C     .34637843   .24098035   .04861016
  C    -.27891020   .02256965  -.10110678
  C     .11537337   .20775005  -.02134026
  C    -.37377262   .14508677  -.16330171
  C     .03867735   .32715022  -.08784848
  N    -.20582243   .28918773  -.15344521
  O    -.18164567  -.45508052   .08682972
  O     .59190362  -.12353705   .22146960
  O    -.59190362   .12353705  -.22146960
  O     .18164567   .45508052  -.08682972
  H    -.46737289  -.35605992  -.05435247
  H     .61120695   .15018364   .16389221
  H    -.61120695  -.15018364  -.16389221
  H     .46737289   .35605992   .05435247
  C     .28736095  -.40787320   .21894623
  H     .52784643  -.40592863   .22691524
  H     .19846602  -.52174178   .18492108
  C     .16930185  -.37637592   .31345728
  H     .24765887  -.25684178   .34199767
  H    -.07223982  -.37822499   .30331010
  C     .26502095  -.49515270   .38321290
  H     .50677645  -.48428467   .39779272
  H     .17993964  -.46199987   .45022814
  C     .16505272  -.66718143   .35337510
  H     .27042752  -.70702376   .29111035
  H    -.07413390  -.67776191   .33181803
  C     .23609950  -.77761237   .43056700
  H     .46905953  -.75457691   .45838521
  H     .10782428  -.74852033   .48957559
  C     .17816804  -.95134000   .39723580
  H    -.05031855  -.97892121   .36660824
  H     .22082343 -1.02742807   .45488776
  H     .32250965  -.98353943   .34340723
  C    -.28736095   .40787320  -.21894623
  H    -.52784643   .40592863  -.22691524
  H    -.19846602   .52174178  -.18492108
  C    -.16930185   .37637592  -.31345728
  H    -.24765887   .25684178  -.34199767
  H     .07223982   .37822499  -.30331010
  C    -.26502095   .49515270  -.38321290
  H    -.50677645   .48428467  -.39779272
  H    -.17993964   .46199987  -.45022814
  C    -.16505272   .66718143  -.35337510
  H    -.27042752   .70702376  -.29111035
  H     .07413390   .67776191  -.33181803
  C    -.23609950   .77761237  -.43056700
  H    -.46905953   .75457691  -.45838521
  H    -.10782428   .74852033  -.48957559
  C    -.17816804   .95134000  -.39723580
  H     .05031855   .97892121  -.36660824
  H    -.22082343  1.02742807  -.45488776
  H    -.32250965   .98353943  -.34340723
