#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101242.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101242
loop_
_publ_author_name
'Blömker, Jens'
'Frey, Wolfgang'
_publ_section_title
;
Crystal structure of anthracene---5,10,15,20-tetraphenyl-21H,
23H-porphyrin (1/1), C₅₈H₄₀N₄
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              267
_journal_page_last               268
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C58 H40 N4'
_chemical_formula_weight         792.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.393(8)
_cell_angle_beta                 101.822(9)
_cell_angle_gamma                105.468(9)
_cell_formula_units_Z            1
_cell_length_a                   9.3524(11)
_cell_length_b                   10.9001(12)
_cell_length_c                   11.7806(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1058.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.244
_refine_ls_R_factor_obs          0.0620
_refine_ls_wR_factor_obs         0.1259
_cod_database_code               8101242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.6091(2) 0.4743(2) 0.1544(2) 0.0438(4) Uani 1 d . .
C1 C 0.5414(3) 0.3969(2) 0.2154(2) 0.0436(5) Uani 1 d . .
N2 N 0.2838(2) 0.3850(2) 0.0047(2) 0.0439(4) Uani 1 d . .
H2 H 0.3707(2) 0.4399(2) 0.0072(2) 0.053 Uiso 1 calc R .
C2 C 0.6590(3) 0.3943(2) 0.3145(2) 0.0515(6) Uani 1 d . .
H2A H 0.6420(3) 0.3493(2) 0.3695(2) 0.062 Uiso 1 calc R .
C3 C 0.7972(3) 0.4688(2) 0.3126(2) 0.0523(6) Uani 1 d . .
H3 H 0.8943(3) 0.4844(2) 0.3650(2) 0.063 Uiso 1 calc R .
C4 C 0.7658(2) 0.5203(2) 0.2128(2) 0.0440(5) Uani 1 d . .
C5 C 0.3822(3) 0.3263(2) 0.1860(2) 0.0432(5) Uani 1 d . .
C6 C 0.2652(3) 0.3187(2) 0.0867(2) 0.0451(5) Uani 1 d . .
C7 C 0.1041(3) 0.2394(2) 0.0497(2) 0.0549(6) Uani 1 d . .
H7 H 0.0575(3) 0.1841(2) 0.0888(2) 0.066 Uiso 1 calc R .
C8 C 0.0304(3) 0.2585(2) -0.0522(2) 0.0543(6) Uani 1 d . .
H8 H -0.0754(3) 0.2184(2) -0.0952(2) 0.065 Uiso 1 calc R .
C9 C 0.1432(2) 0.3506(2) -0.0821(2) 0.0437(5) Uani 1 d . .
C10 C 0.1177(2) 0.3955(2) -0.1821(2) 0.0435(5) Uani 1 d . .
C11 C 0.3305(2) 0.2511(2) 0.2676(2) 0.0451(5) Uani 1 d . .
C12 C 0.2870(4) 0.3128(3) 0.3668(3) 0.0764(9) Uani 1 d . .
H12 H 0.2898(4) 0.4022(3) 0.3837(3) 0.092 Uiso 1 calc R .
C13 C 0.2391(4) 0.2437(4) 0.4421(3) 0.0877(10) Uani 1 d . .
H13 H 0.2117(4) 0.2874(4) 0.5099(3) 0.105 Uiso 1 calc R .
C14 C 0.2318(3) 0.1123(3) 0.4176(2) 0.0675(8) Uani 1 d . .
H14 H 0.1960(3) 0.0650(3) 0.4665(2) 0.081 Uiso 1 calc R .
C15 C 0.2773(3) 0.0503(3) 0.3208(2) 0.0694(8) Uani 1 d . .
H15 H 0.2753(3) -0.0388(3) 0.3049(2) 0.083 Uiso 1 calc R .
C16 C 0.3265(3) 0.1196(2) 0.2463(2) 0.0628(7) Uani 1 d . .
H16 H 0.3574(3) 0.0764(2) 0.1805(2) 0.075 Uiso 1 calc R .
C17 C -0.0463(2) 0.3483(2) -0.2628(2) 0.0446(5) Uani 1 d . .
C18 C -0.0914(3) 0.2588(2) -0.3844(2) 0.0546(6) Uani 1 d . .
H18 H -0.0190(3) 0.2274(2) -0.4154(2) 0.065 Uiso 1 calc R .
C19 C -0.2428(3) 0.2159(3) -0.4599(2) 0.0662(7) Uani 1 d . .
H19 H -0.2717(3) 0.1560(3) -0.5413(2) 0.079 Uiso 1 calc R .
C20 C -0.3504(3) 0.2615(3) -0.4150(3) 0.0672(8) Uani 1 d . .
H20 H -0.4521(3) 0.2329(3) -0.4660(3) 0.081 Uiso 1 calc R .
C21 C -0.3082(3) 0.3492(3) -0.2950(3) 0.0667(7) Uani 1 d . .
H21 H -0.3814(3) 0.3797(3) -0.2644(3) 0.080 Uiso 1 calc R .
C22 C -0.1571(3) 0.3923(3) -0.2195(2) 0.0579(6) Uani 1 d . .
H22 H -0.1294(3) 0.4519(3) -0.1381(2) 0.069 Uiso 1 calc R .
C1Z C 0.2228(4) -0.0622(4) -0.1923(3) 0.1001(12) Uani 1 d . .
H1Z H 0.1395(4) -0.1431(4) -0.2170(3) 0.120 Uiso 1 calc R .
C2Z C 0.2142(5) 0.0315(5) -0.2493(4) 0.1062(13) Uani 1 d . .
H2Z H 0.1231(5) 0.0147(5) -0.3100(4) 0.127 Uiso 1 calc R .
C3Z C 0.3403(6) 0.1510(5) -0.2171(4) 0.1100(13) Uani 1 d . .
H3Z H 0.3338(6) 0.2106(5) -0.2594(4) 0.132 Uiso 1 calc R .
C4Z C 0.4699(5) 0.1807(4) -0.1264(3) 0.0978(11) Uani 1 d . .
H4Z H 0.5516(5) 0.2619(4) -0.1051(3) 0.117 Uiso 1 calc R .
C5Z C 0.4852(4) 0.0908(3) -0.0621(3) 0.0733(8) Uani 1 d . .
C6Z C 0.3616(4) -0.0341(3) -0.0944(3) 0.0741(8) Uani 1 d . .
C7Z C 0.6197(4) 0.1218(3) 0.0321(3) 0.0777(9) Uani 1 d . .
H7Z H 0.7000(4) 0.2041(3) 0.0542(3) 0.093 Uiso 1 calc R .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.369(3) . ?
N1 C1 1.369(2) . ?
C1 C5 1.398(3) . ?
C1 C2 1.443(3) . ?
N2 C6 1.371(3) . ?
N2 C9 1.373(3) . ?
N2 H2 0.86 . ?
C2 C3 1.339(3) . ?
C2 H2A 0.93 . ?
C3 C4 1.450(3) . ?
C3 H3 0.93 . ?
C4 C10 1.405(3) 2_665 ?
C5 C6 1.394(3) . ?
C5 C11 1.503(3) . ?
C6 C7 1.426(3) . ?
C7 C8 1.356(3) . ?
C7 H7 0.93 . ?
C8 C9 1.425(3) . ?
C8 H8 0.93 . ?
C9 C10 1.399(3) . ?
C10 C4 1.405(3) 2_665 ?
C10 C17 1.493(3) . ?
C11 C12 1.371(3) . ?
C11 C16 1.372(3) . ?
C12 C13 1.384(4) . ?
C12 H12 0.93 . ?
C13 C14 1.359(4) . ?
C13 H13 0.93 . ?
C14 C15 1.362(4) . ?
C14 H14 0.93 . ?
C15 C16 1.381(3) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C22 1.381(3) . ?
C17 C18 1.388(3) . ?
C18 C19 1.382(3) . ?
C18 H18 0.93 . ?
C19 C20 1.369(4) . ?
C19 H19 0.93 . ?
C20 C21 1.369(4) . ?
C20 H20 0.93 . ?
C21 C22 1.380(3) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
C1Z C2Z 1.381(5) . ?
C1Z C6Z 1.444(5) . ?
C1Z H1Z 0.93 . ?
C2Z C3Z 1.396(6) . ?
C2Z H2Z 0.93 . ?
C3Z C4Z 1.334(5) . ?
C3Z H3Z 0.93 . ?
C4Z C5Z 1.415(4) . ?
C4Z H4Z 0.93 . ?
C5Z C7Z 1.385(4) . ?
C5Z C6Z 1.422(4) . ?
C6Z C7Z 1.384(4) 2_655 ?
C7Z C6Z 1.384(4) 2_655 ?
C7Z H7Z 0.93 . ?
