# BODIPY cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a     10.10528609
_cell_length_b     10.00147875
_cell_length_c     17.08735969
_cell_angle_alpha   90
_cell_angle_beta   101.96637503
_cell_angle_gamma   90
_cell_formula_units_Z  8
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1-y,-z
1-x,y,-z+1/2
1+x,1-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+3/2,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+3/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C    -.17526677   .34431702  -.21841896
  C    -.28878513   .42736974  -.24437132
  C    -.32981131   .47260305  -.17603447
  C    -.23928769   .41746520  -.10929926
  C    -.23056637   .43531956  -.02758650
  C    -.12562795   .37954181   .02848539
  C    -.09132176   .39068816   .11310262
  C     .02878525   .32076450   .13882498
  C     .06599497   .26733940   .07000506
  N    -.02626249   .30189030   .00401687
  N    -.14504738   .33865686  -.13760616
  B    -.03043060   .25766883  -.08346894
  F    -.05821389   .11838343  -.09167880
  F     .09522452   .28188925  -.10506483
  H    -.11708943   .28964911  -.25464741
  H    -.33498742   .45066130  -.30596373
  H    -.41311013   .53843032  -.17149450
  H    -.30708100   .49530069  -.00755123
  H    -.14913921   .44589100   .14914741
  H     .08540957   .30883827   .19960024
  H     .15491650   .20907902   .06562572
