#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/01/2200118.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_2200118
loop_
_publ_author_name
'Ajees, A. Abdul'
'Sekar, K.'
'Parthasarathy, S.'
'Schenk, H.'
'Epe, B.'
'Mondon, A.'
_publ_section_title
;
Tricoccin R6
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o116
_journal_page_last               o117
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C25 H28 O8'
_chemical_formula_sum            'C25 H28 O8'
_chemical_formula_weight         456.47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.224(2)
_cell_length_b                   15.521(2)
_cell_length_c                   20.4040(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2287.8(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.325
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2200118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_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 -.0011(4) .44829(18) .91298(12) .0514(6) Uani d . 1 . . C
H1 -.0884 .4147 .9347 .062 Uiso calc R 1 . . H
C2 .0661(5) .43112(18) .85488(13) .0582(7) Uani d . 1 . . C
H2 .0317 .3849 .8286 .070 Uiso calc R 1 . . H
C3 .2029(5) .49599(17) .83820(12) .0576(7) Uani d . 1 . . C
C4 .3046(4) .58439(16) 1.03575(12) .0522(6) Uani d . 1 . . C
C5 .1881(4) .51129(15) 1.00390(10) .0421(5) Uani d . 1 . . C
H5 .0954 .4942 1.0364 .051 Uiso calc R 1 . . H
C6 .3230(4) .43608(14) .99777(11) .0427(5) Uani d . 1 . . C
H6A .2593 .3813 1.0019 .051 Uiso calc R 1 . . H
H6B .3879 .4377 .9562 .051 Uiso calc R 1 . . H
C7 .4547(4) .45026(14) 1.05433(11) .0408(5) Uani d . 1 . . C
C8 .6596(3) .34735(13) 1.10470(10) .0355(5) Uani d . 1 . . C
C9 .5305(3) .39130(15) 1.15372(10) .0396(5) Uani d . 1 . . C
H9 .5905 .4432 1.1710 .047 Uiso calc R 1 . . H
C10 .0822(4) .52963(15) .93978(11) .0445(5) Uani d . 1 . . C
C11 .4825(4) .33158(17) 1.20975(11) .0469(6) Uani d . 1 . . C
H11A .4279 .2790 1.1928 .056 Uiso calc R 1 . . H
H11B .3931 .3590 1.2384 .056 Uiso calc R 1 . . H
C12 .6596(4) .31011(19) 1.24852(11) .0518(6) Uani d . 1 . . C
H12A .6800 .3555 1.2804 .062 Uiso calc R 1 . . H
H12B .6384 .2572 1.2727 .062 Uiso calc R 1 . . H
C13 .8365(3) .29927(14) 1.20829(10) .0372(5) Uani d . 1 . . C
C14 .8410(3) .32540(13) 1.13677(10) .0357(5) Uani d . 1 . . C
C15 .9635(4) .26286(16) 1.10388(11) .0441(5) Uani d . 1 . . C
O16 1.0349(3) .20671(11) 1.14794(8) .0543(5) Uani d . 1 . . O
C17 .9415(4) .21545(14) 1.21156(10) .0417(5) Uani d . 1 . . C
H17 .8513 .1686 1.2155 .050 Uiso calc R 1 . . H
C18 .9432(4) .37711(14) 1.18752(10) .0406(5) Uani d . 1 . . C
H18A 1.0772 .3734 1.1879 .049 Uiso calc R 1 . . H
H18B .8935 .4331 1.1991 .049 Uiso calc R 1 . . H
C19 -.0644(5) .6001(2) .94640(15) .0669(8) Uani d . 1 . . C
H19A -.0058 .6533 .9584 .100 Uiso calc R 1 . . H
H19B -.1519 .5841 .9796 .100 Uiso calc R 1 . . H
H19C -.1274 .6072 .9053 .100 Uiso calc R 1 . . H
C20 1.0822(3) .20472(14) 1.26463(11) .0414(5) Uani d . 1 . . C
C21 1.1910(5) .13015(17) 1.27584(14) .0588(7) Uani d . 1 . . C
H21 1.1909 .0798 1.2511 .071 Uiso calc R 1 . . H
C22 1.1283(4) .26077(17) 1.31191(12) .0503(6) Uani d . 1 . . C
H22 1.0786 .3158 1.3163 .060 Uiso calc R 1 . . H
C23 1.2935(5) .14616(19) 1.32873(16) .0681(8) Uani d . 1 . . C
H23 1.3781 .1079 1.3469 .082 Uiso calc R 1 . . H
O24 1.2571(3) .22641(13) 1.35249(9) .0662(6) Uani d . 1 . . O
O25 1.0044(3) .25932(14) 1.04679(8) .0633(6) Uani d . 1 . . O
O26 .5807(3) .26671(11) 1.08654(7) .0492(4) Uani d . 1 . . O
H26 .5599 .2665 1.0470 .074 Uiso calc R 1 . . H
O27 .3774(2) .41558(11) 1.11359(8) .0493(4) Uani d . 1 . . O
C28 .3810(6) .65439(18) .99111(18) .0801(11) Uani d . 1 . . C
H28A .4712 .6877 1.0145 .120 Uiso calc R 1 . . H
H28B .2818 .6912 .9771 .120 Uiso calc R 1 . . H
H28C .4380 .6284 .9535 .120 Uiso calc R 1 . . H
C29 .2061(6) .6227(3) 1.09453(17) .0929(13) Uani d . 1 . . C
H29A .1845 .5784 1.1265 .139 Uiso calc R 1 . . H
H29B .0900 .6468 1.0809 .139 Uiso calc R 1 . . H
H29C .2816 .6671 1.1135 .139 Uiso calc R 1 . . H
C30 .6516(3) .41203(15) 1.04874(11) .0422(5) Uani d . 1 . . C
H30A .6693 .3838 1.0068 .051 Uiso calc R 1 . . H
H30B .7450 .4564 1.0540 .051 Uiso calc R 1 . . H
O31 .4710(3) .54090(10) 1.05931(8) .0506(4) Uani d . 1 . . O
O32 .2099(3) .55420(10) .88795(8) .0519(5) Uani d . 1 . . O
O33 .3017(4) .50316(15) .79069(10) .0880(8) Uani d . 1 . . O
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 .0454(14) .0577(15) .0513(13) -.0012(12) -.0097(12) .0012(11)
C2 .0699(18) .0536(14) .0509(14) .0031(15) -.0113(15) -.0073(12)
C3 .085(2) .0476(13) .0404(12) .0124(15) .0016(14) .0050(10)
C4 .0616(15) .0431(12) .0518(13) .0092(13) -.0173(13) -.0084(11)
C5 .0481(13) .0423(12) .0359(10) .0025(11) -.0040(11) .0025(9)
C6 .0530(14) .0347(10) .0405(11) .0000(11) -.0110(11) .0019(9)
C7 .0464(13) .0373(11) .0387(11) -.0018(10) -.0062(11) .0041(9)
C8 .0409(12) .0371(10) .0285(9) -.0033(10) -.0042(9) -.0004(8)
C9 .0400(12) .0466(12) .0321(10) .0032(10) -.0028(10) .0032(9)
C10 .0500(14) .0450(12) .0386(11) .0064(12) -.0053(11) .0028(9)
C11 .0436(13) .0609(15) .0361(11) .0058(12) .0078(10) .0085(11)
C12 .0503(14) .0744(16) .0306(10) .0073(14) .0034(11) .0076(11)
C13 .0433(12) .0420(11) .0263(9) .0028(10) -.0035(9) .0001(8)
C14 .0420(12) .0392(10) .0260(9) .0022(10) .0003(9) -.0009(8)
C15 .0516(14) .0482(12) .0325(10) .0086(12) -.0049(11) -.0062(10)
O16 .0690(12) .0543(10) .0397(8) .0241(10) -.0051(9) -.0084(7)
C17 .0511(13) .0381(11) .0359(11) .0004(11) -.0052(11) .0008(9)
C18 .0433(12) .0394(11) .0389(11) .0012(11) -.0057(10) -.0048(9)
C19 .0720(19) .0659(17) .0626(16) .0297(17) -.0152(16) -.0024(14)
C20 .0440(12) .0425(11) .0378(11) -.0012(11) -.0032(11) .0081(9)
C21 .0704(18) .0452(13) .0610(16) .0073(14) -.0120(16) .0076(11)
C22 .0542(15) .0527(13) .0441(12) .0013(13) -.0103(12) .0048(10)
C23 .070(2) .0601(16) .0739(19) .0127(17) -.0188(18) .0142(15)
O24 .0727(13) .0695(12) .0564(10) .0022(11) -.0275(11) .0063(10)
O25 .0757(13) .0805(13) .0338(8) .0208(12) .0058(9) -.0108(8)
O26 .0654(11) .0465(9) .0357(8) -.0133(9) -.0100(8) -.0013(7)
O27 .0399(8) .0663(10) .0418(8) .0062(9) -.0021(7) .0143(8)
C28 .097(3) .0426(14) .101(2) -.0143(17) -.037(2) .0130(15)
C29 .087(2) .107(3) .086(2) .030(2) -.024(2) -.054(2)
C30 .0431(12) .0481(12) .0353(10) -.0009(11) -.0013(10) .0075(10)
O31 .0581(11) .0396(8) .0541(9) -.0007(8) -.0170(9) -.0033(7)
O32 .0704(12) .0416(8) .0438(8) .0012(9) .0013(9) .0082(7)
O33 .131(2) .0753(13) .0579(12) .0085(16) .0324(15) .0096(10)
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 C2 . 1.309(4) ?
C1 C10 . 1.501(4) ?
C1 H1 . .930 ?
C2 C3 . 1.452(4) ?
C2 H2 . .930 ?
C3 O33 . 1.209(3) ?
C3 O32 . 1.360(3) ?
C4 O31 . 1.460(3) ?
C4 C29 . 1.516(4) ?
C4 C28 . 1.521(4) ?
C4 C5 . 1.555(3) ?
C5 C6 . 1.526(3) ?
C5 C10 . 1.542(3) ?
C5 H5 . .980 ?
C6 C7 . 1.512(3) ?
C6 H6A . .970 ?
C6 H6B . .970 ?
C7 O31 . 1.415(3) ?
C7 O27 . 1.437(3) ?
C7 C30 . 1.546(4) ?
C8 O26 . 1.424(3) ?
C8 C14 . 1.504(3) ?
C8 C30 . 1.521(3) ?
C8 C9 . 1.528(3) ?
C9 O27 . 1.427(3) ?
C9 C11 . 1.512(3) ?
C9 H9 . .980 ?
C10 O32 . 1.455(3) ?
C10 C19 . 1.528(4) ?
C11 C12 . 1.541(4) ?
C11 H11A . .970 ?
C11 H11B . .970 ?
C12 C13 . 1.528(3) ?
C12 H12A . .970 ?
C12 H12B . .970 ?
C13 C18 . 1.494(3) ?
C13 C17 . 1.507(3) ?
C13 C14 . 1.515(3) ?
C14 C15 . 1.475(3) ?
C14 C18 . 1.504(3) ?
C15 O25 . 1.203(3) ?
C15 O16 . 1.354(3) ?
O16 C17 . 1.469(3) ?
C17 C20 . 1.494(3) ?
C17 H17 . .980 ?
C18 H18A . .970 ?
C18 H18B . .970 ?
C19 H19A . .960 ?
C19 H19B . .960 ?
C19 H19C . .960 ?
C20 C22 . 1.341(3) ?
C20 C21 . 1.418(3) ?
C21 C23 . 1.332(4) ?
C21 H21 . .930 ?
C22 O24 . 1.355(3) ?
C22 H22 . .930 ?
C23 O24 . 1.362(4) ?
C23 H23 . .930 ?
O26 H26 . .820 ?
C28 H28A . .960 ?
C28 H28B . .960 ?
C28 H28C . .960 ?
C29 H29A . .960 ?
C29 H29B . .960 ?
C29 H29C . .960 ?
C30 H30A . .970 ?
C30 H30B . .970 ?