# perylene crystal-beta [Botoshansky03]
data_nolabel
_journal_paper_doi               10.1002/hlca.200390097
_diffrn_ambient_temperature      200.0(2)
_cell_length_a                   9.7630(15)
_cell_length_b                   5.8430(9)
_cell_length_c                  10.608(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.770(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_label
_atom_site_description
 C  -0.3430(4)  -0.1652(6)  -0.1765(3)    0.0448(9)  C3   003p
 C  -0.3733(4)   0.1758(6)  -0.0458(3)    0.0440(9)  C5   005p
 C  -0.2608(3)  -0.3298(6)  -0.2189(3)    0.0463(9)  C2   002p
 C  -0.2872(3)   0.0076(5)  -0.0883(3)    0.0387(9)  C4   004p
 C  -0.3179(4)   0.3360(7)   0.0404(3)    0.0474(9)  C6   006p
 C  -0.1189(4)  -0.3306(6)  -0.1744(3)    0.0439(9)  C1   001p
 C  -0.1439(3)   0.0044(5)  -0.0445(3)    0.0360(8)  C9   009p
 C  -0.1777(4)   0.3330(6)   0.0833(3)    0.0457(9)  C7   007p
 C  -0.0587(3)  -0.1698(6)  -0.0895(3)    0.0368(9)  C10  010p
 C  -0.0890(3)   0.1729(6)   0.0433(3)    0.0355(8)  C8   008p
 C   0.3430(4)   0.1652(6)   0.1765(3)    0.0448(9)  C3   003
 C   0.3733(4)  -0.1758(6)   0.0458(3)    0.0440(9)  C5   005
 C   0.2608(3)   0.3298(6)   0.2189(3)    0.0463(9)  C2   002
 C   0.2872(3)  -0.0076(5)   0.0883(3)    0.0387(9)  C4   004
 C   0.3179(4)  -0.3360(7)  -0.0404(3)    0.0474(9)  C6   006
 C   0.1189(4)   0.3306(6)   0.1744(3)    0.0439(9)  C1   001
 C   0.1439(3)  -0.0044(5)   0.0445(3)    0.0360(8)  C9   009
 C   0.1777(4)  -0.3330(6)  -0.0833(3)    0.0457(9)  C7   007
 C   0.0587(3)   0.1698(6)   0.0895(3)    0.0368(9)  C10  010
 C   0.0890(3)  -0.1729(6)  -0.0433(3)    0.0355(8)  C8   008
 H  -0.452(3)   -0.163(5)   -0.199(3)     0.060(9)   H3   013p
 H  -0.481(3)    0.166(6)   -0.075(3)     0.076(11)  H5   014p
 H  -0.310(4)   -0.503(6)   -0.286(3)     0.113(13)  H2   012p
 H  -0.386(3)    0.453(6)    0.071(3)     0.089(12)  H6   015p
 H  -0.061(3)   -0.456(4)   -0.212(2)     0.050(9)   H1   011p
 H  -0.147(2)    0.441(3)    0.1404(19)   0.001(6)   H7   016p
 H   0.452(3)    0.163(5)    0.199(3)     0.060(9)   H3   013
 H   0.481(3)   -0.166(6)    0.075(3)     0.076(11)  H5   014
 H   0.310(4)    0.503(6)    0.286(3)     0.113(13)  H2   012
 H   0.386(3)   -0.453(6)   -0.071(3)     0.089(12)  H6   015
 H   0.061(3)    0.456(4)    0.212(2)     0.050(9)   H1   011
 H   0.147(2)   -0.441(3)   -0.1404(19)   0.001(6)   H7   016

