#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010563.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_2010563
loop_
_publ_author_name
'Frampton, Christopher S.'
'Gall, James H.'
'MacNicol, David D.'
_publ_section_title
;
Hexabenzylbenzene
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e22
_journal_page_last               e22
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C48 H42'
_chemical_formula_weight         618.82
_chemical_melting_point          581
_chemical_name_common            Hexabenyzlbenzene
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.218(12)
_cell_angle_beta                 79.20(2)
_cell_angle_gamma                67.07(2)
_cell_formula_units_Z            1
_cell_length_a                   8.999(2)
_cell_length_b                   10.456(4)
_cell_length_c                   10.622(4)
_cell_measurement_temperature    123.0(10)
_cell_volume                     859.2(5)
_diffrn_ambient_temperature      123.0(10)
_exptl_crystal_density_diffrn    1.196
_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               2010563
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 .0189(5) .0171(5) .0188(5) -.0064(4) -.0010(4) -.0083(4)
C2 .0195(5) .0180(5) .0181(5) -.0083(4) .0008(4) -.0081(4)
C3 .0165(5) .0187(5) .0202(5) -.0073(4) .0009(4) -.0102(4)
C4 .0194(5) .0193(5) .0211(5) -.0051(4) -.0018(4) -.0059(4)
C5 .0206(5) .0265(6) .0161(5) -.0101(4) .0001(4) -.0041(4)
C6 .0204(6) .0295(6) .0233(6) -.0110(5) .0012(4) -.0091(5)
C7 .0310(6) .0422(7) .0268(6) -.0192(6) .0072(5) -.0175(5)
C8 .0349(7) .0655(10) .0241(6) -.0246(7) .0009(5) -.0206(6)
C9 .0270(7) .0669(10) .0299(7) -.0093(7) -.0084(5) -.0180(7)
C10 .0240(6) .0406(7) .0260(6) -.0034(5) -.0044(5) -.0117(5)
C11 .0213(5) .0242(5) .0188(5) -.0106(4) .0017(4) -.0071(4)
C12 .0151(5) .0218(5) .0236(6) -.0077(4) -.0001(4) -.0047(4)
C13 .0218(6) .0288(6) .0249(6) -.0101(5) -.0040(4) -.0012(5)
C14 .0277(6) .0259(6) .0370(7) -.0130(5) -.0059(5) .0054(5)
C15 .0288(7) .0230(6) .0510(8) -.0131(5) -.0046(6) -.0073(6)
C16 .0367(7) .0309(7) .0379(7) -.0159(6) -.0011(6) -.0137(6)
C17 .0315(6) .0253(6) .0251(6) -.0140(5) .0014(5) -.0067(5)
C18 .0167(5) .0221(5) .0215(5) -.0079(4) -.0002(4) -.0088(4)
C19 .0174(5) .0206(5) .0164(5) -.0052(4) -.0020(4) -.0049(4)
C20 .0212(6) .0272(6) .0310(6) -.0095(5) .0023(5) -.0116(5)
C21 .0217(6) .0330(7) .0365(7) -.0070(5) .0065(5) -.0137(5)
C22 .0309(7) .0231(6) .0283(6) -.0013(5) .0025(5) -.0111(5)
C23 .0344(7) .0229(6) .0278(6) -.0098(5) -.0009(5) -.0100(5)
C24 .0227(6) .0261(6) .0235(6) -.0099(5) .0008(4) -.0093(5)
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 -.10337(13) .60890(11) .90052(11) .0175(2) Uani d . 1 . . C
C2 .06401(13) .57960(11) .88087(11) .0175(2) Uani d . 1 . . C
C3 .16692(12) .47171(11) .98130(11) .0172(2) Uani d . 1 . . C
C4 -.21690(13) .72886(12) .79495(11) .0205(2) Uani d . 1 . . C
H4A -.1647 .8013 .7434 .021(3) Uiso calc R 1 . . H
H4B -.3163 .7794 .8420 .026(3) Uiso calc R 1 . . H
C5 -.26535(14) .67912(12) .69550(11) .0214(2) Uani d . 1 . . C
C6 -.16092(14) .56147(13) .65280(12) .0238(3) Uani d . 1 . . C
H6A -.0591 .5053 .6912 .024(3) Uiso calc R 1 . . H
C7 -.20429(16) .52524(15) .55426(13) .0306(3) Uani d . 1 . . C
H7A -.1312 .4455 .5252 .038(4) Uiso calc R 1 . . H
C8 -.35279(17) .60437(18) .49853(13) .0377(3) Uani d . 1 . . C
H8A -.3816 .5803 .4306 .050(5) Uiso calc R 1 . . H
C9 -.45902(17) .71912(19) .54286(14) .0417(4) Uani d . 1 . . C
H9A -.5623 .7727 .5064 .051(5) Uiso calc R 1 . . H
C10 -.41604(15) .75661(15) .64015(13) .0320(3) Uani d . 1 . . C
H10A -.4901 .8359 .6694 .044(4) Uiso calc R 1 . . H
C11 .13380(14) .66425(12) .75129(11) .0209(2) Uani d . 1 . . C
H11A .0700 .6835 .6759 .025(3) Uiso calc R 1 . . H
H11B .2457 .6016 .7338 .026(3) Uiso calc R 1 . . H
C12 .13691(13) .80916(12) .75059(11) .0206(2) Uani d . 1 . . C
C13 .13827(14) .91764(13) .62769(12) .0264(3) Uani d . 1 . . C
H13A .1312 .9019 .5466 .035(4) Uiso calc R 1 . . H
C14 .14983(16) 1.04827(14) .62182(14) .0329(3) Uani d . 1 . . C
H14A .1506 1.1209 .5371 .039(4) Uiso calc R 1 . . H
C15 .16028(16) 1.07299(14) .73909(15) .0339(3) Uani d . 1 . . C
H15A .1687 1.1621 .7352 .043(4) Uiso calc R 1 . . H
C16 .15829(17) .96680(14) .86206(14) .0332(3) Uani d . 1 . . C
H16A .1657 .9831 .9428 .044(4) Uiso calc R 1 . . H
C17 .14549(15) .83617(13) .86801(12) .0267(3) Uani d . 1 . . C
H17A .1426 .7647 .9531 .032(4) Uiso calc R 1 . . H
C18 .34726(13) .44372(12) .96305(11) .0193(2) Uani d . 1 . . C
H18A .3893 .4109 1.0532 .021(3) Uiso calc R 1 . . H
H18B .3629 .5376 .9118 .025(3) Uiso calc R 1 . . H
C19 .44896(13) .33194(12) .89139(11) .0187(2) Uani d . 1 . . C
C20 .59931(14) .33613(13) .83171(13) .0260(3) Uani d . 1 . . C
H20A .6320 .4128 .8303 .035(4) Uiso calc R 1 . . H
C21 .70214(15) .23011(14) .77424(14) .0316(3) Uani d . 1 . . C
H21A .8047 .2340 .7347 .041(4) Uiso calc R 1 . . H
C22 .65524(16) .11880(13) .77457(13) .0298(3) Uani d . 1 . . C
H22A .7261 .0453 .7366 .041(4) Uiso calc R 1 . . H
C23 .50464(16) .11490(13) .83048(13) .0279(3) Uani d . 1 . . C
H23A .4715 .0394 .8295 .037(4) Uiso calc R 1 . . H
C24 .40151(14) .22119(13) .88824(12) .0235(3) Uani d . 1 . . C
H24A .2980 .2182 .9258 .029(4) Uiso calc R 1 . . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C3 2_567 1.4032(16) no
C1 C2 . 1.4051(15) no
C1 C4 . 1.5190(16) no
C2 C3 . 1.4036(16) no
C2 C11 . 1.5221(15) no
C3 C1 2_567 1.4032(16) no
C3 C18 . 1.5196(14) no
C4 C5 . 1.5217(16) no
C5 C6 . 1.3919(17) no
C5 C10 . 1.3949(17) no
C6 C7 . 1.3932(17) no
C7 C8 . 1.381(2) no
C8 C9 . 1.383(2) no
C9 C10 . 1.3880(19) no
C11 C12 . 1.5237(16) no
C12 C17 . 1.3944(17) no
C12 C13 . 1.3946(17) no
C13 C14 . 1.3886(18) no
C14 C15 . 1.385(2) no
C15 C16 . 1.384(2) no
C16 C17 . 1.3934(18) no
C18 C19 . 1.5230(15) no
C19 C20 . 1.3926(16) no
C19 C24 . 1.3938(16) no
C20 C21 . 1.3882(17) no
C21 C22 . 1.3828(19) no
C22 C23 . 1.3839(19) no
C23 C24 . 1.3927(17) no
C4 H4A . .9900 no
C4 H4B . .9900 no
C6 H6A . .9500 no
C7 H7A . .9500 no
C8 H8A . .9500 no
C9 H9A . .9500 no
C10 H10A . .9500 no
C11 H11A . .9900 no
C11 H11B . .9900 no
C13 H13A . .9500 no
C14 H14A . .9500 no
C15 H15A . .9500 no
C16 H16A . .9500 no
C17 H17A . .9500 no
C18 H18A . .9900 no
C18 H18B . .9900 no
C20 H20A . .9500 no
C21 H21A . .9500 no
C22 H22A . .9500 no
C23 H23A . .9500 no
C24 H24A . .9500 no