#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101241.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_8101241
loop_
_publ_author_name
'Blömker, Jens'
'Frey, Wolfgang'
_publ_section_title
;
Crystal structure of phenanthrene---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              265
_journal_page_last               266
_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                106.182(10)
_cell_angle_beta                 102.811(11)
_cell_angle_gamma                104.213(11)
_cell_formula_units_Z            1
_cell_length_a                   9.4576(14)
_cell_length_b                   10.7860(13)
_cell_length_c                   11.6798(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1054.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.249
_refine_ls_R_factor_obs          0.0715
_refine_ls_wR_factor_obs         0.1365
_cod_database_code               8101241
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 0.1110(3) 0.4784(3) 0.6606(2) 0.0426(7) Uani 1 d . .
C1 C 0.2663(4) 0.5241(3) 0.7186(3) 0.0439(8) Uani 1 d . .
N2 N 0.2093(3) 0.6153(3) 0.4962(2) 0.0435(7) Uani 1 d . .
H2N H 0.1246(3) 0.5609(3) 0.4942(2) 0.052 Uiso 1 calc R .
C2 C 0.2980(4) 0.4716(3) 0.8191(3) 0.0509(9) Uani 1 d . .
H2 H 0.3944(4) 0.4868(3) 0.8725(3) 0.061 Uiso 1 calc R .
C3 C 0.1633(4) 0.3971(3) 0.8216(3) 0.0498(9) Uani 1 d . .
H3 H 0.1487(4) 0.3521(3) 0.8775(3) 0.060 Uiso 1 calc R .
C4 C 0.0456(4) 0.4000(3) 0.7215(3) 0.0432(8) Uani 1 d . .
C5 C 0.3776(3) 0.6071(3) 0.6858(3) 0.0425(8) Uani 1 d . .
C6 C 0.3484(3) 0.6502(3) 0.5834(3) 0.0441(8) Uani 1 d . .
C7 C 0.4582(4) 0.7431(4) 0.5535(3) 0.0532(9) Uani 1 d . .
H7 H 0.5624(4) 0.7839(4) 0.5976(3) 0.064 Uiso 1 calc R .
C8 C 0.3831(4) 0.7606(4) 0.4500(3) 0.0534(9) Uani 1 d . .
H8 H 0.4269(4) 0.8157(4) 0.4098(3) 0.064 Uiso 1 calc R .
C9 C 0.2257(4) 0.6805(3) 0.4123(3) 0.0447(8) Uani 1 d . .
C10 C 0.1108(4) 0.6717(3) 0.3098(3) 0.0419(8) Uani 1 d . .
C11 C 0.5410(3) 0.6535(3) 0.7660(3) 0.0424(8) Uani 1 d . .
C12 C 0.5885(4) 0.7416(4) 0.8892(3) 0.0524(9) Uani 1 d . .
H12 H 0.5173(4) 0.7714(4) 0.9228(3) 0.063 Uiso 1 calc R .
C13 C 0.7393(4) 0.7858(4) 0.9628(3) 0.0639(11) Uani 1 d . .
H13 H 0.7692(4) 0.8455(4) 1.0452(3) 0.077 Uiso 1 calc R .
C14 C 0.8453(4) 0.7421(4) 0.9151(4) 0.0664(11) Uani 1 d . .
H14 H 0.9470(4) 0.7715(4) 0.9650(4) 0.080 Uiso 1 calc R .
C15 C 0.8008(4) 0.6545(4) 0.7931(4) 0.0661(11) Uani 1 d . .
H15 H 0.8727(4) 0.6250(4) 0.7601(4) 0.079 Uiso 1 calc R .
C16 C 0.6498(4) 0.6104(4) 0.7196(3) 0.0559(9) Uani 1 d . .
H16 H 0.6205(4) 0.5506(4) 0.6373(3) 0.067 Uiso 1 calc R .
C17 C 0.1610(3) 0.7463(3) 0.2272(3) 0.0407(7) Uani 1 d . .
C18 C 0.1973(5) 0.6812(4) 0.1247(4) 0.0668(11) Uani 1 d . .
H18 H 0.1886(5) 0.5894(4) 0.1051(4) 0.080 Uiso 1 calc R .
C19 C 0.2469(5) 0.7510(5) 0.0498(4) 0.0766(13) Uani 1 d . .
H19 H 0.2705(5) 0.7055(5) -0.0198(4) 0.092 Uiso 1 calc R .
C20 C 0.2610(4) 0.8853(4) 0.0775(3) 0.0641(11) Uani 1 d . .
H20 H 0.2965(4) 0.9322(4) 0.0282(3) 0.077 Uiso 1 calc R .
C21 C 0.2231(5) 0.9506(4) 0.1776(3) 0.0664(11) Uani 1 d . .
H21 H 0.2307(5) 1.0421(4) 0.1962(3) 0.080 Uiso 1 calc R .
C22 C 0.1730(4) 0.8810(4) 0.2521(3) 0.0613(10) Uani 1 d . .
H22 H 0.1471(4) 0.9266(4) 0.3204(3) 0.074 Uiso 1 calc R .
C1P C 0.6866(8) 0.9249(8) 1.3016(6) 0.134(2) Uani 1 d D .
H1P H 0.5902(8) 0.8582(8) 1.2652(6) 0.161 Uiso 1 calc R .
C2P C 0.7212(10) 1.0349(9) 1.2647(7) 0.146(3) Uani 1 d D .
H2P H 0.6470(10) 1.0442(9) 1.2036(7) 0.175 Uiso 1 calc R .
C3P C 0.8636(11) 1.1316(8) 1.3165(7) 0.134(3) Uani 1 d D .
H3P H 0.8883(11) 1.2065(8) 1.2912(7) 0.161 Uiso 1 calc R .
C4P C 0.9697(10) 1.1139(8) 1.4077(7) 0.127(2) Uani 1 d D .
H4P H 1.0802 1.1876 1.4482 0.152 Uiso 0.50 d P .
C5P C 0.9462(8) 1.0079(9) 1.4533(4) 0.122(2) Uani 1 d D .
C6P C 0.7984(10) 0.9146(8) 1.3948(7) 0.137(3) Uani 1 d D .
H6P H 0.7739 0.8360 1.4215 0.165 Uiso 0.50 d P .
C7A C 1.1108(11) 1.2009(9) 1.4675(9) 0.091(3) Uani 0.50 d PD .
H7A H 1.1404(11) 1.2783(9) 1.4466(9) 0.109 Uiso 0.50 calc PR .
C7B C 0.7862(12) 0.8159(8) 1.4435(9) 0.084(3) Uani 0.50 d PD .
H7B H 0.6909(12) 0.7476(8) 1.4105(9) 0.101 Uiso 0.50 calc PR .
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 C1 1.369(4) . ?
N1 C4 1.370(4) . ?
C1 C5 1.402(4) . ?
C1 C2 1.445(4) . ?
N2 C6 1.363(4) . ?
N2 C9 1.370(4) . ?
N2 H2N 0.86 . ?
C2 C3 1.341(4) . ?
C2 H2 0.93 . ?
C3 C4 1.438(4) . ?
C3 H3 0.93 . ?
C4 C10 1.400(4) 2_566 ?
C5 C6 1.396(4) . ?
C5 C11 1.494(4) . ?
C6 C7 1.432(4) . ?
C7 C8 1.347(4) . ?
C7 H7 0.93 . ?
C8 C9 1.422(4) . ?
C8 H8 0.93 . ?
C9 C10 1.390(4) . ?
C10 C4 1.400(4) 2_566 ?
C10 C17 1.501(4) . ?
C11 C16 1.382(4) . ?
C11 C12 1.384(4) . ?
C12 C13 1.377(5) . ?
C12 H12 0.93 . ?
C13 C14 1.368(5) . ?
C13 H13 0.93 . ?
C14 C15 1.374(5) . ?
C14 H14 0.93 . ?
C15 C16 1.378(5) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C22 1.370(4) . ?
C17 C18 1.370(4) . ?
C18 C19 1.389(5) . ?
C18 H18 0.93 . ?
C19 C20 1.358(5) . ?
C19 H19 0.93 . ?
C20 C21 1.358(5) . ?
C20 H20 0.93 . ?
C21 C22 1.385(5) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
C1P C2P 1.362(5) . ?
C1P C6P 1.390(4) . ?
C1P H1P 0.93 . ?
C2P C3P 1.366(5) . ?
C2P H2P 0.93 . ?
C3P C4P 1.383(4) . ?
C3P H3P 0.93 . ?
C4P C7A 1.325(5) . ?
C4P C5P 1.381(4) . ?
C4P H4P 1.054(9) . ?
C5P C6P 1.391(5) . ?
C5P C5P 1.396(5) 2_778 ?
C6P C7B 1.333(5) . ?
C6P H6P 0.977(8) . ?
C7A C7B 1.344(4) 2_778 ?
C7A H7A 0.93 . ?
C7B C7A 1.344(4) 2_778 ?
C7B H7B 0.93 . ?
