#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/05/2010508.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_2010508
loop_
_publ_author_name
'Duan, Shaoming'
'Baker, Ronald J.'
'Masnovi, John'
_publ_section_title
;
 9-Phenyl-3,4,4a,9a-tetrahydrotriptycene and
9-phenyl-1,2,3,4,4a,9a-hexahydrotriptycene
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              99
_journal_page_last               101
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C26 H24 '
_chemical_formula_sum            'C26 H24'
_chemical_formula_weight         336.47
_chemical_name_common            9-phenyl-1,2,3,4,4a,9a-hexahydrotriptycene
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.738(8)
_cell_angle_beta                 107.829(6)
_cell_angle_gamma                104.052(7)
_cell_formula_units_Z            2
_cell_length_a                   9.2213(6)
_cell_length_b                   9.8777(10)
_cell_length_c                   10.7390(8)
_cell_measurement_temperature    293
_cell_volume                     899.28(13)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.243
_[local]_cod_chemical_formula_sum_orig 'C26 H24 '
_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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 26 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010508
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
_atom_site_aniso_type_symbol
C1 .0395(10) .0355(10) .0382(10) .0074(8) .0128(8) .0033(8) C
C2 .0367(10) .0481(11) .0445(11) .0057(8) .0055(9) .0005(9) C
C3 .0292(9) .0527(12) .0593(13) .0027(8) .0133(9) -.0014(10) C
C4 .0337(10) .0475(11) .0476(11) .0042(8) .0182(9) -.0002(9) C
C4a .0322(9) .0327(9) .0399(10) .0052(7) .0139(8) .0000(7) C
C5 .0456(11) .0369(10) .0389(10) -.0019(8) .0115(9) .0052(8) C
C6 .0566(12) .0405(11) .0494(12) .0076(9) .0054(10) .0117(9) C
C7 .0480(11) .0435(11) .0575(13) .0165(9) .0063(10) .0048(10) C
C8 .0392(10) .0395(10) .0485(11) .0104(8) .0147(9) .0032(8) C
C8a .0312(9) .0310(9) .0385(10) .0031(7) .0123(8) .0010(7) C
C9 .0302(8) .0312(9) .0349(9) .0058(7) .0139(7) .0017(7) C
C9a .0317(9) .0283(9) .0379(10) .0061(7) .0129(8) .0021(7) C
C10 .0354(9) .0429(10) .0348(10) .0051(8) .0178(8) .0003(8) C
C10a .0347(9) .0332(9) .0364(10) .0009(7) .0109(8) .0006(8) C
C11 .0347(9) .0320(9) .0341(9) .0057(7) .0126(7) .0003(7) C
C12 .0365(10) .0452(10) .0420(10) .0006(8) .0180(8) -.0050(8) C
C13 .0517(11) .0441(11) .0464(11) -.0038(9) .0168(9) -.0044(9) C
C14 .0507(12) .0485(12) .0541(12) .0028(9) .0170(10) -.0131(9) C
C15 .0425(10) .0496(11) .0372(10) .0067(8) .0170(8) -.0049(8) C
C16 .0343(9) .0381(10) .0362(9) .0078(7) .0129(8) -.0012(8) C
C17 .0298(8) .0347(9) .0345(9) .0063(7) .0116(7) .0013(7) C
C18 .0515(11) .0360(10) .0413(10) .0086(8) .0208(9) .0004(8) C
C19 .0644(13) .0467(11) .0439(11) .0058(10) .0277(10) .0075(9) C
C20 .0580(12) .0614(13) .0409(11) .0094(10) .0256(10) -.0015(10) C
C21 .0511(11) .0463(11) .0475(11) .0063(9) .0207(9) -.0109(9) C
C22 .0394(10) .0362(10) .0449(10) .0041(8) .0187(8) -.0008(8) C
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_type_symbol
C1 .66684(19) .78197(17) .02077(16) .0381(11) Uani ? . C
C2 .8285(2) .81943(19) .04288(18) .0458(11) Uani ? . C
C3 .8879(2) .82325(19) -.06063(19) .0488(11) Uani ? . C
C4 .7860(2) .79172(19) -.18781(18) .0429(11) Uani ? . C
C4a .62543(18) .75632(16) -.21079(16) .0350(9) Uani ? . C
C5 .34505(2) .88662(18) -.45824(17) .0432(11) Uani ? . C
C6 .2390(2) .96387(19) -.45991(19) .0523(12) Uani ? . C
C7 .1731(2) .95932(19) -.3605(2) .0513(12) Uani ? . C
C8 .2139(2) .87746(18) -.25780(18) .0422(11) Uani ? . C
C8a .32483(18) .80348(16) -.25194(16) .0342(9) Uani ? . C
C9 .38185(18) .70552(16) -.14901(15) .0317(9) Uani ? . C
C9a .56357(18) .75029(16) -.10652(16) .0325(10) Uani ? . C
C10 .50039(19) .71614(17) -.34281(16) .0371(10) Uani ? . C
C10a .38867(18) .80692(16) -.35502(16) .0363(10) Uani ? . C
C11 .32988(19) .55663(16) -.22954(15) .0338(9) Uani ? . C
C12 .15118(19) .50022(18) -.28968(17) .0419(10) Uani ? . C
C13 .1079(2) .35693(19) -.36541(18) .0502(11) Uani ? . C
C14 .1970(2) .35330(19) -.46305(19) .0531(12) Uani ? . C
C15 .2932(2) .49818(19) -.47310(17) .0431(10) Uani ? . C
C16 .41032(19) .56257(17) -.33911(16) .0361(9) Uani ? . C
C17 .32604(18) .70707(16) -.02911(15) .0331(9) Uani ? . C
C18 .2687(2) .58597(18) .02368(17) .0421(10) Uani ? . C
C19 .2249(2) .59227(19) .13564(18) .0508(12) Uani ? . C
C20 .2406(2) .7187(2) .19886(18) .0523(12) Uani ? . C
C21 .3013(2) .84058(19) .15060(18) .0484(11) Uani ? . C
C22 .3436(2) .83423(17) .03818(17) .0400(10) Uani ? . C
H1 .624 .781 .096 .038 Uiso ? . H
H2 .902 .842 .134 .060 Uiso ? . H
H3 1.000 .846 -.044 .053 Uiso ? . H
H4 .829 .795 -.262 .048 Uiso ? . H
H5 .390 .887 -.532 .049 Uiso ? . H
H6 .209 1.023 -.532 .066 Uiso ? . H
H7 .094 1.012 -.363 .067 Uiso ? . H
H8 .167 .877 -.188 .042 Uiso ? . H
H10 .547 .724 -.417 .036 Uiso ? . H
H11 .371 .488 -.165 .036 Uiso ? . H
H12A .110 .570 -.349 .049 Uiso ? . H
H12B .096 .495 -.221 .040 Uiso ? . H
H13A -.009 .329 -.411 .070 Uiso ? . H
H13B .131 .287 -.301 .087 Uiso ? . H
H14A .123 .311 -.551 .083 Uiso ? . H
H14B .271 .293 -.432 .073 Uiso ? . H
H15A .223 .560 -.509 .050 Uiso ? . H
H15B .353 .492 -.535 .043 Uiso ? . H
H16 .490 .505 -.312 .041 Uiso ? . H
H18 .261 .496 -.016 .044 Uiso ? . H
H19 .185 .506 .171 .056 Uiso ? . H
H20 .205 .726 .277 .066 Uiso ? . H
H21 .316 .931 .194 .053 Uiso ? . H
H22 .386 .922 .006 .045 Uiso ? . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.389(2) no
C1 C9a . . 1.386(2) no
C1 H1 . . 1.00 no
C2 C3 . . 1.378(3) no
C2 H2 . . .99 no
C3 C4 . . 1.381(3) no
C3 H3 . . .96 no
C4 C4a . . 1.378(2) no
C4 H4 . . .98 no
C4a C9a . . 1.400(2) no
C4a C10 . . 1.503(2) yes
C5 C6 . . 1.374(3) no
C5 C10a . . 1.384(2) no
C5 H5 . . 1.00 no
C6 C7 . . 1.377(3) no
C6 H6 . . .99 no
C7 C8 . . 1.389(3) no
C7 H7 . . .98 no
C8 C8a . . 1.382(2) no
C8 H8 . . .97 no
C8a C9 . . 1.534(2) yes
C8a C10a . . 1.401(2) no
C9 C9a . . 1.542(2) yes
C9 C11 . . 1.585(2) yes
C9 C17 . . 1.527(2) yes
C10 C10a . . 1.500(2) yes
C10 C16 . . 1.550(2) yes
C10 H10 . . 1.01 no
C11 C12 . . 1.528(2) yes
C11 C16 . . 1.566(2) yes
C11 H11 . . 1.03 no
C12 C13 . . 1.524(2) yes
C12 H12A . . 1.01 no
C12 H12B . . 1.01 no
C13 C14 . . 1.522(3) yes
C13 H13A . . 1.01 no
C13 H13B . . .99 no
C14 C15 . . 1.514(3) yes
C14 H14A . . 1.00 no
C14 H14B . . 1.00 no
C15 C16 . . 1.527(2) yes
C15 H15A . . .99 no
C15 H15B . . 1.00 no
C16 H16 . . 1.01 no
C17 C18 . . 1.388(2) no
C17 C22 . . 1.390(2) no
C18 C19 . . 1.386(2) no
C18 H18 . . .96 no
C19 C20 . . 1.368(3) no
C19 H19 . . .98 no
C20 C21 . . 1.378(3) no
C20 H20 . . 1.00 no
C21 C22 . . 1.383(2) no
C21 H21 . . .96 no
C22 H22 . . .98 no