#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/05/2010507.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_2010507
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 H22 '
_chemical_formula_sum            'C26 H22'
_chemical_formula_weight         334.46
_chemical_name_common            9-Phenyl-3,4,4a,9a-tetrahydrotriptycene
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.376(4)
_cell_angle_beta                 71.465(5)
_cell_angle_gamma                104.463(5)
_cell_formula_units_Z            2
_cell_length_a                   9.3991(7)
_cell_length_b                   9.7733(4)
_cell_length_c                   10.5899(7)
_cell_measurement_temperature    293
_cell_volume                     890.29(10)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.248
_[local]_cod_chemical_formula_sum_orig 'C26 H22 '
_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               2010507
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 .0409(9) .0337(9) .0423(10) .0094(7) -.0097(8) -.0033(7) C
C2 .0381(9) .0410(10) .0539(11) .0059(7) -.0007(8) .0018(8) C
C3 .0298(9) .0449(10) .0703(13) .0043(7) -.0116(9) -.0012(9) C
C4 .0342(9) .0421(10) .0590(11) .0055(7) -.0194(8) -.0030(8) C
C4a .0334(8) .0310(8) .0437(9) .0052(6) -.0147(7) -.0018(7) C
C5 .0464(10) .0395(9) .0378(9) .0005(8) -.0140(8) -.0066(7) C
C6 .0543(11) .0455(10) .0459(10) .0123(9) -.0072(9) -.0157(8) C
C7 .0476(10) .0487(10) .0530(11) .0203(8) -.0089(9) -.0094(8) C
C8 .0374(9) .0414(9) .0446(10) .0123(7) -.0138(8) -.0055(7) C
C8a .0320(8) .0295(8) .0360(9) .0041(6) -.0110(7) -.0043(6) C
C9 .0311(8) .0315(8) .0348(8) .0074(6) -.0132(7) -.0050(6) C
C9a .0334(8) .0268(8) .0418(9) .0072(6) -.0131(7) -.0050(6) C
C10 .0356(8) .0388(9) .0392(9) .0045(7) -.0184(7) -.0026(7) C
C10a .0336(8) .0326(8) .0376(9) .0014(6) -.0119(7) -.0027(7) C
C11 .0331(8) .0307(8) .0369(8) .0067(6) -.0123(7) -.0046(6) C
C12 .0363(9) .0447(10) .0444(10) .0036(7) -.0185(8) -.0045(8) C
C13 .0376(9) .0487(10) .0503(11) -.0022(8) -.0142(8) -.0005(8) C
C14 .0482(11) .0509(11) .0572(12) .0012(9) -.0155(9) .0115(9) C
C15 .0405(9) .0499(10) .0414(9) .0062(8) -.0171(8) .0052(8) C
C16 .0315(8) .0363(9) .0402(9) .0085(7) -.0131(7) -.0011(7) C
C17 .0305(8) .0357(8) .0349(8) .0083(6) -.0113(7) -.0055(7) C
C18 .0480(10) .0349(9) .0411(9) .0093(7) -.0187(8) -.0049(7) C
C19 .0584(11) .0463(10) .0443(10) .0090(8) -.0256(9) -.0132(8) C
C20 .0558(11) .0594(12) .0384(10) .0125(9) -.0227(8) -.0037(8) C
C21 .0515(10) .0442(10) .0444(10) .0107(8) -.0169(8) .0044(8) C
C22 .0407(9) .0374(9) .0414(9) .0068(7) -.0159(8) -.0038(7) 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 .66296(18) .78052(16) .96484(16) .0400(10) Uani ? . C
C2 .82338(19) .81725(18) .93994(18) .0486(10) Uani ? . C
C3 .88355(19) .82162(18) 1.04308(2) .0505(11) Uani ? . C
C4 .78480(18) .79082(17) 1.17357(18) .0449(11) Uani ? . C
C4a .62561(17) .75557(16) 1.19930(16) .0361(9) Uani ? . C
C5 .34789(19) .88392(17) 1.45918(16) .0432(10) Uani ? . C
C6 .2395(2) .95896(19) 1.46574(17) .0510(11) Uani ? . C
C7 .1725(2) .95238(19) 1.36688(18) .0502(11) Uani ? . C
C8 .21343(18) .87095(17) 1.25958(16) .0406(10) Uani ? . C
C8a .32545(16) .79899(15) 1.24967(14) .0332(8) Uani ? . C
C9 .38382(16) .70242(15) 1.14113(15) .0321(8) Uani ? . C
C9a .56354(17) .74977(15) 1.09536(15) .0340(9) Uani ? . C
C10 .50456(17) .71465(16) 1.33420(15) .0373(9) Uani ? . C
C10a .39132(17) .80403(16) 1.35164(15) .0359(9) Uani ? . C
C11 .33687(17) .55181(15) 1.21896(15) .0337(9) Uani ? . C
C12 .16317(18) .48710(17) 1.27215(16) .0419(10) Uani ? . C
C13 .09612(19) .39442(18) 1.37731(18) .0481(10) Uani ? . C
C14 .1827(2) .36218(19) 1.46361(19) .0546(11) Uani ? . C
C15 .30132(19) .49778(18) 1.46931(16) .0440(10) Uani ? . C
C16 .41399(17) .55831(16) 1.33088(15) .0358(9) Uani ? . C
C17 .32674(16) .70455(16) 1.02133(15) .0336(8) Uani ? . C
C18 .26641(19) .58167(16) .96789(16) .0406(9) Uani ? . C
C19 .2199(2) .58919(18) .85687(17) .0484(11) Uani ? . C
C20 .2345(2) .7178(2) .79633(17) .0499(11) Uani ? . C
C21 .2982(2) .84099(18) .84534(17) .0467(10) Uani ? . C
C22 .34306(18) .83335(17) .95686(16) .0399(9) Uani ? . C
H1 .6218 .7800 .8904 .037 Uiso ? . H
H2 .8917 .8367 .8487 .063 Uiso ? . H
H3 .9984 .8466 1.0253 .068 Uiso ? . H
H4 .8233 .7924 1.2494 .051 Uiso ? . H
H5 .3940 .8840 1.5311 .049 Uiso ? . H
H6 .2125 1.0157 1.5392 .061 Uiso ? . H
H7 .0932 1.0069 1.3701 .062 Uiso ? . H
H8 .1647 .8689 1.1876 .043 Uiso ? . H
H10 .5515 .7242 1.4091 .036 Uiso ? . H
H11 .3805 .4886 1.1532 .036 Uiso ? . H
H12 .1030 .5117 1.2195 .047 Uiso ? . H
H13 -.0148 .3554 1.4039 .062 Uiso ? . H
H14A .1119 .3308 1.5534 .073 Uiso ? . H
H14B .2435 .2901 1.4249 .073 Uiso ? . H
H15A .2453 .5713 1.5066 .047 Uiso ? . H
H15B .3603 .4813 1.5308 .047 Uiso ? . H
H16 .4882 .5015 1.3074 .039 Uiso ? . H
H18 .2581 .4894 1.0062 .033 Uiso ? . H
H19 .1764 .4992 .8231 .057 Uiso ? . H
H20 .2016 .7244 .7183 .058 Uiso ? . H
H21 .3111 .9348 .8039 .053 Uiso ? . H
H22 .3868 .9196 .9911 .052 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 . . 1.396(2) no
C1 C9a . . 1.385(2) no
C1 H1 . . .982 no
C2 C3 . . 1.376(3) no
C2 H2 . . .964 no
C3 C4 . . 1.384(3) no
C3 H3 . . 1.000 no
C4 C4a . . 1.384(2) no
C4 H4 . . .979 no
C4a C9a . . 1.395(2) no
C4a C10 . . 1.497(2) yes
C5 C6 . . 1.381(3) no
C5 C10a . . 1.388(2) no
C5 H5 . . .989 no
C6 C7 . . 1.377(3) no
C6 H6 . . .957 no
C7 C8 . . 1.391(2) no
C7 H7 . . 1.011 no
C8 C8a . . 1.383(2) no
C8 H8 . . 1.004 no
C8a C9 . . 1.535(2) yes
C8a C10a . . 1.400(2) no
C9 C9a . . 1.547(2) yes
C9 C11 . . 1.581(2) yes
C9 C17 . . 1.528(2) yes
C10 C10a . . 1.506(2) yes
C10 C16 . . 1.559(2) yes
C10 H10 . . 1.017 no
C11 C12 . . 1.512(2) yes
C11 C16 . . 1.567(2) yes
C11 H11 . . .987 no
C12 C13 . . 1.319(2) yes
C12 H12 . . .979 no
C13 C14 . . 1.484(3) yes
C13 H13 . . .963 no
C14 C15 . . 1.519(2) yes
C14 H14A . . .970 no
C14 H14B . . 1.019 no
C15 C16 . . 1.527(2) yes
C15 H15A . . 1.002 no
C15 H15B . . 1.017 no
C16 H16 . . .968 no
C17 C18 . . 1.393(2) no
C17 C22 . . 1.386(2) no
C18 C19 . . 1.387(2) no
C18 H18 . . .966 no
C19 C20 . . 1.371(3) no
C19 H19 . . .988 no
C20 C21 . . 1.380(2) no
C20 H20 . . .977 no
C21 C22 . . 1.383(2) no
C21 H21 . . .982 no
C22 H22 . . .963 no