data_global
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
  1  x,y,z
  2  -x+1/2,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x-1/2,-y-1/2,z-1/2

_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/n 1'
_space_group_name_Hall            '-P 2ybc (x-z,y,z)'
_symmetry_space_group_name_H-M    'P 1 21/n 1'
_symmetry_space_group_name_Hall   '-P 2ybc (x-z,y,z)'
_symmetry_Int_Tables_number       14
_cell_length_a                    6.920
_cell_length_b                    14.575
_cell_length_c                    9.725
_cell_angle_alpha                 90.000
_cell_angle_beta                  90.637
_cell_angle_gamma                 90.000
_cell_volume                      980.710
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  F1   F  0.167193  0.426069  -0.237575  0.029513  Uani  1.000000
  F2   F  0.131029  0.314999  -0.012822  0.031125  Uani  1.000000
  N8   N  0.361969  0.669301   0.076411  0.021981  Uani  1.000000
  N3   N  0.222210  0.430302   0.129777  0.020782  Uiso  0.500016
  C9   C  0.301164  0.582683   0.042031  0.018826  Uani  1.000000
  C4   C  0.275219  0.516660   0.152410  0.019910  Uani  1.000000
  N5   N  0.303189  0.542472   0.285451  0.025947  Uani  1.000000
  C2   C  0.188324  0.402797   0.002007  0.022158  Uani  1.000000
  C10  C  0.262406  0.550035  -0.090322  0.020133  Uani  1.000000
  C1   C  0.205814  0.457299  -0.109221  0.021820  Uani  1.000000
  C11  C  0.260538  0.602829  -0.214416  0.026081  Uani  1.000000
  C13  C  0.267978  0.476231   0.394379  0.030598  Uani  1.000000
  C6   C  0.364830  0.634607   0.320810  0.033626  Uani  1.000000
  N12  N  0.251124  0.638888  -0.319695  0.038451  Uani  1.000000
  C7A  C  0.305312  0.702461   0.212126  0.026799  Uani  0.879770
  C14  C  0.395805  0.739597  -0.026659  0.029179  Uani  1.000000
  C7B  C  0.403714  0.694275   0.219216  0.029466  Uani  0.120230
  C3   C  0.222142  0.430307   0.129790  0.020871  Uiso  0.499984


loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_a5
  _atom_type_scat_Cromer_Mann_a6
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_b5
  _atom_type_scat_Cromer_Mann_b6
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
  C  0.00211  0.00161  2.18189  1.77612  1.08772  0.64146  0.20789  0.10522  13.45337  32.57901   0.74729   0.25125  80.97993  0.05873  0.0
;
6-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
  'Sasaki, KEK Report, 1989, 88-14, 1'
  F  0.01364  0.01032  3.45430  2.86374  0.87265  0.78919  0.78648  0.23325  10.91554   4.46290  27.67080   0.15325   0.36169  0.04182  0.0
;
6-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
  'Sasaki, KEK Report, 1989, 88-14, 1'
  N  0.00411  0.00331  2.77545  1.37596  1.06290  1.03806  0.62582  0.12084  15.06448   7.17747   0.52745  37.96228   0.18762  0.04718  0.0
;
6-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
  'Sasaki, KEK Report, 1989, 88-14, 1'
