# PDI cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   4.85215291
_cell_length_b                  14.77747085
_cell_length_c                  10.83513174
_cell_angle_alpha                90
_cell_angle_beta                 91.3765737
_cell_angle_gamma                90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 N     .82775497  -.05705122   .36832864
 C     .78607344  -.12602327   .28303966
 C     .68286661   .02292190   .37422135
 C     .56984751  -.11094914   .18784844
 C     .46426404   .03702614   .27989282
 C     .52200906  -.17544428   .09644658
 C     .41333484  -.02993223   .18810001
 C     .31133168   .11652114   .27840974
 C     .32022145  -.16126323   .00469552
 C     .20567340  -.01513809   .09443040
 C     .10735332   .13107776   .18760431
 C     .16007926  -.08246693   .00141456
 C     .05051018   .06710910   .09509974
 N    -.82775497   .05705122  -.36832864
 C    -.78607344   .12602327  -.28303966
 C    -.68286661  -.02292190  -.37422135
 C    -.56984751   .11094914  -.18784844
 C    -.46426404  -.03702614  -.27989282
 C    -.52200906   .17544428  -.09644658
 C    -.41333484   .02993223  -.18810001
 C    -.31133168  -.11652114  -.27840974
 C    -.32022145   .16126323  -.00469552
 C    -.20567340   .01513809  -.09443040
 C    -.10735332  -.13107776  -.18760431
 C    -.16007926   .08246693  -.00141456
 C    -.05051018  -.06710910  -.09509974
 O     .92838548  -.19561772   .28969174
 O     .74016151   .07969701   .45633656
 O    -.92838548   .19561772  -.28969174
 O    -.74016151  -.07969701  -.45633656
 H     .64638290  -.23693619   .09597956
 H     .29665780  -.21251321  -.06678616
 H     .35521123   .16812689   .34775337
 H    -.00728736   .19425095   .18981170
 H    -.64638290   .23693619  -.09597956
 H    -.29665780   .21251321   .06678616
 H    -.35521123  -.16812689  -.34775337
 H     .00728736  -.19425095  -.18981170
 H     .98570394  -.06696022   .43419615
 H    -.98570394   .06696022  -.43419615
