#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101157.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_4101157
loop_
_publ_author_name
'Miao, Qian'
'Chi, Xiaoliu'
'Zeis, Roswitha'
'Lefenfeld, Michael'
'Kloc, Christian'
'Siegrist, Theo'
'Steigerwald, Michael'
'Nuckolls, Colin'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_moiety         'C58 H38'
_chemical_formula_sum            'C58 H38'
_chemical_formula_weight         734.94
_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                95.660(9)
_cell_angle_beta                 96.600(9)
_cell_angle_gamma                104.520(10)
_cell_formula_units_Z            1
_cell_length_a                   6.1995(7)
_cell_length_b                   11.0201(13)
_cell_length_c                   14.7000(15)
_cell_measurement_temperature    293
_cell_volume                     957.25(19)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.275
_oxford_refine_ls_scale          2.702(9)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4101157
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.1962(4) 0.6048(2) 0.51873(15) 0.0282 1.0000 Uani . . . . . .
C2 C 0.0783(4) 0.5671(2) 0.42780(15) 0.0272 1.0000 Uani . . . . . .
C3 C 0.1181(4) 0.5388(2) 0.59109(15) 0.0283 1.0000 Uani . . . . . .
C7 C 0.2357(4) 0.5705(2) 0.68222(16) 0.0306 1.0000 Uani . . . . . .
C8 C 0.1653(4) 0.5058(2) 0.75434(15) 0.0289 1.0000 Uani . . . . . .
C9 C 0.0381(4) 0.5967(2) 0.26366(16) 0.0298 1.0000 Uani . . . . . .
C10 C 0.1495(4) 0.6324(2) 0.35356(16) 0.0319 1.0000 Uani . . . . . .
C11 C 0.1191(4) 0.6613(2) 0.18804(16) 0.0340 1.0000 Uani . . . . . .
C12 C 0.3319(4) 0.7648(2) 0.20202(17) 0.0363 1.0000 Uani . . . . . .
C13 C 0.3311(5) 0.8811(3) 0.17118(19) 0.0480 1.0000 Uani . . . . . .
C14 C 0.5290(6) 0.9784(3) 0.1824(2) 0.0605 1.0000 Uani . . . . . .
C15 C 0.7268(5) 0.9606(3) 0.2237(2) 0.0544 1.0000 Uani . . . . . .
C16 C 0.7325(5) 0.8469(3) 0.2526(2) 0.0512 1.0000 Uani . . . . . .
C17 C 0.5349(5) 0.7495(2) 0.2414(2) 0.0431 1.0000 Uani . . . . . .
C18 C -0.0048(4) 0.6244(2) 0.10218(18) 0.0409 1.0000 Uani . . . . . .
C19 C 0.2068(4) 0.4739(3) 0.91495(17) 0.0403 1.0000 Uani . . . . . .
C20 C 0.2902(4) 0.5387(2) 0.84683(16) 0.0320 1.0000 Uani . . . . . .
C21 C 0.5048(4) 0.6402(2) 0.86979(16) 0.0349 1.0000 Uani . . . . . .
C22 C 0.5331(5) 0.7328(3) 0.94501(19) 0.0479 1.0000 Uani . . . . . .
C23 C 0.7361(6) 0.8252(3) 0.9704(2) 0.0596 1.0000 Uani . . . . . .
C24 C 0.9105(5) 0.8265(3) 0.9211(2) 0.0569 1.0000 Uani . . . . . .
C25 C 0.8866(5) 0.7355(3) 0.8474(2) 0.0494 1.0000 Uani . . . . . .
C26 C 0.6853(5) 0.6423(3) 0.82146(19) 0.0463 1.0000 Uani . . . . . .
C27 C 0.4043(4) 0.7132(2) 0.53683(16) 0.0302 1.0000 Uani . . . . . .
C28 C 0.5972(5) 0.6996(3) 0.5021(2) 0.0500 1.0000 Uani . . . . . .
C29 C 0.7911(5) 0.8003(3) 0.5176(3) 0.0644 1.0000 Uani . . . . . .
C30 C 0.7892(5) 0.9133(3) 0.5676(2) 0.0591 1.0000 Uani . . . . . .
C31 C 0.5999(6) 0.9277(3) 0.5983(2) 0.0614 1.0000 Uani . . . . . .
C32 C 0.4070(5) 0.8276(3) 0.5847(2) 0.0509 1.0000 Uani . . . . . .
H71 H 0.3745 0.6431 0.6948 0.0334 1.0000 Uiso . . . . . .
H101 H 0.2861 0.7074 0.3670 0.0350 1.0000 Uiso . . . . . .
H131 H 0.1841 0.8949 0.1406 0.0570 1.0000 Uiso . . . . . .
H141 H 0.5272 1.0610 0.1596 0.0702 1.0000 Uiso . . . . . .
H151 H 0.8701 1.0319 0.2323 0.0646 1.0000 Uiso . . . . . .
H161 H 0.8795 0.8321 0.2823 0.0602 1.0000 Uiso . . . . . .
H171 H 0.5388 0.6642 0.2624 0.0500 1.0000 Uiso . . . . . .
H181 H 0.0540 0.6686 0.0495 0.0489 1.0000 Uiso . . . . . .
H191 H 0.2935 0.4956 0.9798 0.0474 1.0000 Uiso . . . . . .
H221 H 0.4015 0.7319 0.9818 0.0537 1.0000 Uiso . . . . . .
H231 H 0.7495 0.8932 1.0246 0.0655 1.0000 Uiso . . . . . .
H241 H 1.0593 0.8932 0.9410 0.0631 1.0000 Uiso . . . . . .
H251 H 1.0169 0.7366 0.8109 0.0622 1.0000 Uiso . . . . . .
H261 H 0.6679 0.5758 0.7663 0.0524 1.0000 Uiso . . . . . .
H281 H 0.5940 0.6154 0.4655 0.0598 1.0000 Uiso . . . . . .
H291 H 0.9333 0.7902 0.4921 0.0741 1.0000 Uiso . . . . . .
H301 H 0.9323 0.9843 0.5818 0.0630 1.0000 Uiso . . . . . .
H311 H 0.5980 1.0128 0.6306 0.0672 1.0000 Uiso . . . . . .
H321 H 0.2681 0.8386 0.6119 0.0561 1.0000 Uiso . . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.417(3) yes
C1 . C3 . 1.411(3) yes
C1 . C27 . 1.499(3) yes
C2 . C3 2_566 1.438(3) yes
C2 . C10 . 1.418(3) yes
C3 . C7 . 1.416(3) yes
C7 . C8 . 1.386(3) yes
C7 . H71 . 1.002 no
C8 . C9 2_566 1.444(3) yes
C8 . C20 . 1.449(3) yes
C9 . C10 . 1.389(3) yes
C9 . C11 . 1.449(3) yes
C10 . H101 . 1.009 no
C11 . C12 . 1.490(3) yes
C11 . C18 . 1.367(3) yes
C12 . C13 . 1.402(4) yes
C12 . C17 . 1.380(4) yes
C13 . C14 . 1.394(4) yes
C13 . H131 . 1.022 no
C14 . C15 . 1.373(4) yes
C14 . H141 . 1.003 no
C15 . C16 . 1.369(4) yes
C15 . H151 . 1.013 no
C16 . C17 . 1.392(4) yes
C16 . H161 . 1.023 no
C17 . H171 . 1.024 no
C18 . C19 2_566 1.414(4) yes
C18 . H181 . 1.010 no
C19 . C20 . 1.362(3) yes
C19 . H191 . 1.014 no
C20 . C21 . 1.487(3) yes
C21 . C22 . 1.392(4) yes
C21 . C26 . 1.389(4) yes
C22 . C23 . 1.391(4) yes
C22 . H221 . 1.028 no
C23 . C24 . 1.366(5) yes
C23 . H231 . 1.020 no
C24 . C25 . 1.370(5) yes
C24 . H241 . 1.016 no
C25 . C26 . 1.389(4) yes
C25 . H251 . 1.017 no
C26 . H261 . 1.015 no
C27 . C28 . 1.389(4) yes
C27 . C32 . 1.376(4) yes
C28 . C29 . 1.395(4) yes
C28 . H281 . 1.020 no
C29 . C30 . 1.386(5) yes
C29 . H291 . 1.023 no
C30 . C31 . 1.345(5) yes
C30 . H301 . 1.009 no
C31 . C32 . 1.388(4) yes
C31 . H311 . 1.012 no
C32 . H321 . 1.019 no
