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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101240.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_8101240
loop_
_publ_author_name
'Blömker, Jens'
'Frey, Wolfgang'
_publ_section_title
;
Crystal structure of pyrene---5,10,15,20-tetraphenyl-21H,23
H-porphyrin (1/1), C₆₀H₄₀N₄
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              263
_journal_page_last               264
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C60 H40 N4'
_chemical_formula_weight         816.96
_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                106.30(2)
_cell_angle_beta                 104.11(2)
_cell_angle_gamma                104.43(2)
_cell_formula_units_Z            1
_cell_length_a                   9.727(3)
_cell_length_b                   10.854(3)
_cell_length_c                   11.620(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1073.4(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.264
_refine_ls_R_factor_obs          0.0608
_refine_ls_wR_factor_obs         0.1424
_cod_database_code               8101240
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 0.1133(2) 0.4812(2) 0.6674(2) 0.0406(4) Uani 1 d . .
H1 H 0.0659(2) 0.4982(2) 0.6042(2) 0.049 Uiso 1 calc R .
C1 C 0.0486(2) 0.4025(2) 0.7266(2) 0.0402(5) Uani 1 d . .
N2 N -0.2009(2) 0.3868(2) 0.5027(2) 0.0408(4) Uani 1 d . .
C2 C 0.1661(2) 0.4012(2) 0.8273(2) 0.0472(5) Uani 1 d . .
H2 H 0.1535(2) 0.3561(2) 0.8832(2) 0.057 Uiso 1 calc R .
C3 C 0.2989(2) 0.4774(2) 0.8266(2) 0.0471(5) Uani 1 d . .
H3 H 0.3942(2) 0.4938(2) 0.8817(2) 0.057 Uiso 1 calc R .
C4 C 0.2660(2) 0.5281(2) 0.7258(2) 0.0411(5) Uani 1 d . .
C5 C -0.1059(2) 0.3292(2) 0.6907(2) 0.0399(5) Uani 1 d . .
C6 C -0.2185(2) 0.3206(2) 0.5855(2) 0.0412(5) Uani 1 d . .
C7 C -0.3754(2) 0.2366(2) 0.5448(2) 0.0493(6) Uani 1 d . .
H7 H -0.4174(2) 0.1805(2) 0.5838(2) 0.059 Uiso 1 calc R .
C8 C -0.4490(2) 0.2546(2) 0.4409(2) 0.0498(6) Uani 1 d . .
H8 H -0.5516(2) 0.2137(2) 0.3947(2) 0.060 Uiso 1 calc R .
C9 C -0.3400(2) 0.3492(2) 0.4137(2) 0.0408(5) Uani 1 d . .
C10 C -0.3732(2) 0.3911(2) 0.3095(2) 0.0400(5) Uani 1 d . .
C11 C -0.1538(2) 0.2539(2) 0.7730(2) 0.0402(5) Uani 1 d . .
C12 C -0.1925(3) 0.3175(3) 0.8741(3) 0.0648(7) Uani 1 d . .
H12 H -0.1855(3) 0.4085(3) 0.8938(3) 0.078 Uiso 1 calc R .
C13 C -0.2420(4) 0.2461(3) 0.9474(3) 0.0741(8) Uani 1 d . .
H13 H -0.2674(4) 0.2900(3) 1.0159(3) 0.089 Uiso 1 calc R .
C14 C -0.2534(3) 0.1132(3) 0.9197(2) 0.0590(7) Uani 1 d . .
H14 H -0.2886(3) 0.0657(3) 0.9679(2) 0.071 Uiso 1 calc R .
C15 C -0.2132(3) 0.0491(2) 0.8207(2) 0.0603(7) Uani 1 d . .
H15 H -0.2191(3) -0.0415(2) 0.8025(2) 0.072 Uiso 1 calc R .
C16 C -0.1635(3) 0.1197(2) 0.7474(2) 0.0551(6) Uani 1 d . .
H16 H -0.1363(3) 0.0756(2) 0.6801(2) 0.066 Uiso 1 calc R .
C17 C -0.5354(2) 0.3460(2) 0.2295(2) 0.0414(5) Uani 1 d . .
C18 C -0.6361(3) 0.3947(2) 0.2791(2) 0.0515(6) Uani 1 d . .
H18 H -0.6020(3) 0.4566(2) 0.3623(2) 0.062 Uiso 1 calc R .
C19 C -0.7870(3) 0.3519(3) 0.2057(3) 0.0598(6) Uani 1 d . .
H19 H -0.8530(3) 0.3859(3) 0.2396(3) 0.072 Uiso 1 calc R .
C20 C -0.8390(3) 0.2594(3) 0.0832(3) 0.0603(7) Uani 1 d . .
H20 H -0.9405(3) 0.2297(3) 0.0347(3) 0.072 Uiso 1 calc R .
C21 C -0.7410(3) 0.2110(3) 0.0325(2) 0.0579(6) Uani 1 d . .
H21 H -0.7761(3) 0.1492(3) -0.0509(2) 0.070 Uiso 1 calc R .
C22 C -0.5901(3) 0.2537(2) 0.1051(2) 0.0501(6) Uani 1 d . .
H22 H -0.5246(3) 0.2201(2) 0.0699(2) 0.060 Uiso 1 calc R .
C1P C 0.2050(4) 1.0888(4) 0.6015(4) 0.0846(10) Uani 1 d . .
C2P C 0.3130(5) 1.0714(5) 0.6939(4) 0.1067(13) Uani 1 d . .
H2P H 0.4110(5) 1.1335(5) 0.7294(4) 0.128 Uiso 1 calc R .
C3P C 0.2744(7) 0.9621(6) 0.7326(4) 0.1178(15) Uani 1 d . .
H3P H 0.3470(7) 0.9509(6) 0.7938(4) 0.141 Uiso 1 calc R .
C4P C 0.1275(7) 0.8681(5) 0.6809(4) 0.1092(14) Uani 1 d . .
H4P H 0.1033(7) 0.7955(5) 0.7084(4) 0.131 Uiso 1 calc R .
C5P C 0.0168(5) 0.8819(4) 0.5884(4) 0.0844(10) Uani 1 d . .
C6P C 0.0556(3) 0.9922(3) 0.5474(3) 0.0727(8) Uani 1 d . .
C7P C 0.2382(5) 1.1984(4) 0.5574(4) 0.0964(12) Uani 1 d . .
H7P H 0.3354(5) 1.2620(4) 0.5919(4) 0.116 Uiso 1 calc R .
C8P C 0.1340(5) 1.2134(3) 0.4672(4) 0.0971(13) Uani 1 d . .
H8P H 0.1604(5) 1.2865(3) 0.4407(4) 0.117 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 1.365(3) . ?
N1 C1 1.369(2) . ?
N1 H1 0.86 . ?
C1 C5 1.407(3) . ?
C1 C2 1.428(3) . ?
N2 C9 1.369(3) . ?
N2 C6 1.370(2) . ?
C2 C3 1.352(3) . ?
C2 H2 0.93 . ?
C3 C4 1.430(3) . ?
C3 H3 0.93 . ?
C4 C10 1.407(3) 2_566 ?
C5 C6 1.391(3) . ?
C5 C11 1.505(3) . ?
C6 C7 1.448(3) . ?
C7 C8 1.337(3) . ?
C7 H7 0.93 . ?
C8 C9 1.443(3) . ?
C8 H8 0.93 . ?
C9 C10 1.403(3) . ?
C10 C4 1.407(3) 2_566 ?
C10 C17 1.496(3) . ?
C11 C12 1.374(3) . ?
C11 C16 1.377(3) . ?
C12 C13 1.393(3) . ?
C12 H12 0.93 . ?
C13 C14 1.356(4) . ?
C13 H13 0.93 . ?
C14 C15 1.365(4) . ?
C14 H14 0.93 . ?
C15 C16 1.389(3) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C22 1.387(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.93 . ?
C19 C20 1.372(4) . ?
C19 H19 0.93 . ?
C20 C21 1.372(4) . ?
C20 H20 0.93 . ?
C21 C22 1.385(3) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
C1P C2P 1.398(5) . ?
C1P C7P 1.419(5) . ?
C1P C6P 1.425(5) . ?
C2P C3P 1.382(6) . ?
C2P H2P 0.93 . ?
C3P C4P 1.398(6) . ?
C3P H3P 0.93 . ?
C4P C5P 1.394(6) . ?
C4P H4P 0.93 . ?
C5P C6P 1.409(4) . ?
C5P C8P 1.431(5) 2_576 ?
C6P C6P 1.424(6) 2_576 ?
C7P C8P 1.346(5) . ?
C7P H7P 0.93 . ?
C8P C5P 1.431(5) 2_576 ?
C8P H8P 0.93 . ?
