#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200314.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_2200314
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
4,8-Bis(3,4-methylenedioxy)phenyl-3,7-dioxabicyclo[3.3.0]octan-2-one
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o544
_journal_page_last               o546
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C20 H16 O7'
_chemical_formula_moiety         'C20 H16 O7'
_chemical_formula_sum            'C20 H16 O7'
_chemical_formula_weight         368.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.996(3)
_cell_length_b                   5.8243(12)
_cell_length_c                   42.693(9)
_cell_measurement_temperature    150(2)
_cell_volume                     3204.4(11)
_exptl_crystal_density_diffrn    1.527
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2200314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 .8514(3) -.0200(7) .05237(9) .0293(11) Uani d . 1 . . C
H1 .8124 .1177 .0584 .035 Uiso calc R 1 . . H
C2 .9479(3) -.0537(6) .07788(9) .0248(11) Uani d . 1 . . C
H2 .9349 .0123 .0986 .03 Uiso calc R 1 . . H
C3 1.0350(3) .0780(6) .06434(9) .0270(11) Uani d . 1 . . C
H3 1.0677 .1957 .0795 .032 Uiso calc R 1 . . H
C4 .9786(3) .1888(7) .03447(9) .0336(12) Uani d . 1 . . C
H4A .9517 .3423 .0392 .04 Uiso calc R 1 . . H
H4B 1.0255 .2047 .0181 .04 Uiso calc R 1 . . H
C5 1.1127(3) -.1071(6) .05759(9) .0261(11) Uani d . 1 . . C
H5 1.1112 -.12 .0342 .031 Uiso calc R 1 . . H
C6 .9872(4) -.2952(7) .08177(10) .0290(11) Uani d . 1 . . C
C7 1.2229(3) -.0610(7) .07191(9) .0252(11) Uani d . 1 . . C
C8 1.2795(3) -.2185(7) .09198(10) .0307(12) Uani d . 1 . . C
H8 1.2499 -.3592 .0977 .037 Uiso calc R 1 . . H
C9 1.3790(4) -.1603(7) .10295(10) .0290(11) Uani d . 1 . . C
C10 1.4253(3) .0382(7) .09466(10) .0304(11) Uani d . 1 . . C
C11 1.3719(3) .1947(7) .07505(10) .0351(12) Uani d . 1 . . C
H11 1.4032 .333 .0693 .042 Uiso calc R 1 . . H
C12 1.2694(4) .1418(7) .06398(9) .0330(12) Uani d . 1 . . C
H12 1.2297 .2481 .0505 .04 Uiso calc R 1 . . H
C13 1.5341(3) -.1361(7) .13167(10) .0394(13) Uani d . 1 . . C
H13A 1.6016 -.2157 .1324 .047 Uiso calc R 1 . . H
H13B 1.5279 -.0749 .153 .047 Uiso calc R 1 . . H
C14 .7752(3) -.2158(7) .04596(10) .0262(11) Uani d . 1 . . C
C15 .7791(3) -.3568(7) .01972(10) .0324(12) Uani d . 1 . . C
H15 .8319 -.3396 .0065 .039 Uiso calc R 1 . . H
C16 .7033(4) -.5216(7) .01382(10) .0327(12) Uani d . 1 . . C
C17 .6289(4) -.5531(7) .03320(11) .0346(12) Uani d . 1 . . C
C18 .6240(4) -.4219(8) .05920(11) .0480(14) Uani d . 1 . . C
H18 .5727 -.4466 .0728 .058 Uiso calc R 1 . . H
C19 .6980(4) -.2492(8) .06489(10) .0421(13) Uani d . 1 . . C
H19 .6953 -.1504 .0825 .051 Uiso calc R 1 . . H
C20 .6065(4) -.8187(8) -.00530(11) .0493(14) Uani d . 1 . . C
H20A .6336 -.9754 -.0005 .059 Uiso calc R 1 . . H
H20B .5531 -.8268 -.024 .059 Uiso calc R 1 . . H
O1 .8948(2) .0338(4) .02426(6) .0319(8) Uani d . 1 . . O
O2 1.0769(2) -.3221(4) .06927(6) .0320(8) Uani d . 1 . . O
O3 .9482(2) -.4556(5) .09356(6) .0366(8) Uani d . 1 . . O
O4 1.4511(2) -.2911(4) .12200(7) .0468(9) Uani d . 1 . . O
O5 1.5270(2) .0480(5) .10889(7) .0384(8) Uani d . 1 . . O
O6 .6884(3) -.6701(5) -.01138(7) .0532(10) Uani d . 1 . . O
O7 .5621(2) -.7275(5) .02135(8) .0492(9) Uani d . 1 . . O
C21 1.0850(3) .5919(6) .20466(9) .0275(11) Uani d . 1 . . C
H21 1.1263 .4551 .1996 .033 Uiso calc R 1 . . H
C22 1.0928(3) .6116(6) .24158(9) .0253(11) Uani d . 1 . . C
H22 1.1555 .5293 .252 .03 Uiso calc R 1 . . H
C23 .9933(3) .4956(6) .24929(9) .0260(11) Uani d . 1 . . C
H23 1.0068 .381 .2668 .031 Uiso calc R 1 . . H
C24 .9494(3) .3854(7) .21798(10) .0375(12) Uani d . 1 . . C
H24A .9808 .2326 .2155 .045 Uiso calc R 1 . . H
H24B .8732 .3684 .2164 .045 Uiso calc R 1 . . H
C25 .9258(3) .6974(6) .25787(9) .0253(11) Uani d . 1 . . C
H25 .8738 .7313 .2391 .03 Uiso calc R 1 . . H
C26 1.0886(4) .8511(7) .25394(9) .0273(11) Uani d . 1 . . C
C27 .8680(3) .6654(7) .28589(10) .0234(10) Uani d . 1 . . C
C28 .8106(3) .4663(7) .28816(9) .0300(11) Uani d . 1 . . C
H28 .8121 .3505 .2726 .036 Uiso calc R 1 . . H
C29 .7503(3) .4306(7) .31281(9) .0290(11) Uani d . 1 . . C
H29 .711 .2944 .3143 .035 Uiso calc R 1 . . H
C30 .7516(3) .6023(7) .33448(10) .0247(11) Uani d . 1 . . C
C31 .8076(3) .7996(7) .33240(10) .0254(11) Uani d . 1 . . C
C32 .8674(3) .8377(6) .30857(10) .0268(11) Uani d . 1 . . C
H32 .9063 .9749 .3076 .032 Uiso calc R 1 . . H
C33 .7182(4) .8357(8) .37286(12) .0713(19) Uani d . 1 . . C
H33A .7407 .8312 .3959 .086 Uiso calc R 1 . . H
H33B .6528 .9245 .3691 .086 Uiso calc R 1 . . H
C34 1.1210(4) .7956(6) .18704(9) .0261(11) Uani d . 1 . . C
C35 1.2267(3) .8437(6) .19155(9) .0271(11) Uani d . 1 . . C
H35 1.2739 .7503 .2048 .033 Uiso calc R 1 . . H
C36 1.2602(4) 1.0304(7) .17627(10) .0286(11) Uani d . 1 . . C
C37 1.1919(4) 1.1658(7) .15673(10) .0310(12) Uani d . 1 . . C
C38 1.0889(4) 1.1223(7) .15196(9) .0341(12) Uani d . 1 . . C
H38 1.0425 1.2166 .1386 .041 Uiso calc R 1 . . H
C39 1.0535(3) .9324(7) .16757(9) .0310(11) Uani d . 1 . . C
H39 .9815 .8969 .1647 .037 Uiso calc R 1 . . H
C40 1.3511(4) 1.3264(7) .16035(10) .0411(13) Uani d . 1 . . C
H40A 1.4022 1.3352 .1451 .049 Uiso calc R 1 . . H
H40B 1.364 1.4555 .1754 .049 Uiso calc R 1 . . H
O8 .9774(2) .5428(4) .19476(6) .0346(8) Uani d . 1 . . O
O9 .9945(2) .8947(4) .26320(6) .0322(8) Uani d . 1 . . O
O10 1.1542(2) .9978(5) .25638(6) .0413(9) Uani d . 1 . . O
O11 .7013(2) .6093(4) .36117(6) .0338(8) Uani d . 1 . . O
O12 .7957(2) .9437(4) .35731(6) .0376(8) Uani d . 1 . . O
O13 1.3609(2) 1.1101(5) .17700(7) .0410(9) Uani d . 1 . . O
O14 1.2472(3) 1.3389(5) .14405(7) .0420(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 .029(3) .037(3) .024(3) .003(2) .009(2) -.001(2)
C2 .031(3) .022(2) .020(3) -.004(2) -.002(2) -.003(2)
C3 .031(3) .024(3) .025(3) -.002(2) -.001(2) -.004(2)
C4 .034(3) .031(3) .036(3) -.007(2) .003(2) .003(2)
C5 .030(3) .023(3) .026(3) .000(2) .003(2) .004(2)
C6 .026(3) .034(3) .026(3) -.010(3) -.001(2) -.004(2)
C7 .021(3) .026(3) .028(3) -.002(2) .003(2) -.001(2)
C8 .027(3) .024(3) .041(3) -.002(2) .002(2) .003(2)
C9 .030(3) .022(3) .033(3) .000(3) .000(2) .003(2)
C10 .020(3) .037(3) .034(3) .000(3) .002(2) -.002(2)
C11 .030(3) .032(3) .042(3) -.010(2) .000(3) .004(2)
C12 .035(3) .034(3) .028(3) .003(3) -.001(2) .006(2)
C13 .032(3) .039(3) .044(3) .002(3) -.008(3) .004(3)
C14 .021(3) .032(3) .025(3) -.001(2) .001(2) -.003(2)
C15 .028(3) .037(3) .032(3) -.001(2) .006(2) .001(2)
C16 .035(3) .035(3) .028(3) -.002(3) .003(2) -.006(2)
C17 .031(3) .036(3) .036(3) -.014(3) .003(3) -.004(3)
C18 .037(4) .064(4) .045(4) -.022(3) .013(3) -.007(3)
C19 .042(4) .055(3) .029(3) -.007(3) .006(3) -.005(2)
C20 .044(4) .044(3) .058(4) -.009(3) .001(3) -.006(3)
O1 .032(2) .0372(18) .0263(18) -.0066(15) .0045(15) .0017(14)
O2 .025(2) .0249(17) .046(2) -.0014(15) .0070(16) .0006(15)
O3 .037(2) .0343(19) .040(2) -.0057(16) .0080(16) .0059(15)
O4 .040(2) .0328(19) .062(2) -.0040(17) -.0166(19) .0103(17)
O5 .027(2) .0399(19) .046(2) -.0027(16) -.0035(17) .0018(16)
O6 .058(3) .052(2) .052(2) -.0219(19) .0143(19) -.0237(18)
O7 .044(2) .049(2) .056(2) -.0150(18) .0081(19) -.0080(17)
C21 .021(3) .031(3) .031(3) -.004(2) .004(2) -.007(2)
C22 .023(3) .034(3) .019(3) .004(2) -.001(2) .001(2)
C23 .024(3) .022(2) .033(3) .001(2) .006(2) .000(2)
C24 .043(3) .031(3) .038(3) -.006(2) .007(3) -.003(2)
C25 .025(3) .023(3) .027(3) -.006(2) .000(2) .000(2)
C26 .028(3) .033(3) .023(3) -.008(3) .010(2) -.003(2)
C27 .018(3) .021(2) .031(3) -.001(2) .002(2) .005(2)
C28 .034(3) .029(3) .027(3) -.001(2) .004(2) -.003(2)
C29 .030(3) .026(3) .031(3) -.006(2) .002(2) .005(2)
C30 .024(3) .021(3) .030(3) .001(2) .008(2) .002(2)
C31 .025(3) .022(3) .030(3) .001(2) .005(2) -.006(2)
C32 .024(3) .022(2) .035(3) -.005(2) .007(2) .003(2)
C33 .095(5) .047(4) .084(4) -.032(3) .058(4) -.025(3)
C34 .030(3) .026(3) .023(3) .003(2) .006(2) -.005(2)
C35 .030(3) .023(3) .028(3) .008(2) .003(2) .001(2)
C36 .031(3) .028(3) .028(3) .007(3) .008(2) -.002(2)
C37 .045(4) .023(3) .027(3) -.006(3) .013(3) -.001(2)
C38 .037(4) .039(3) .024(3) .003(3) -.003(2) -.001(2)
C39 .029(3) .034(3) .030(3) -.005(2) .005(2) -.009(2)
C40 .057(4) .029(3) .040(3) -.009(3) .017(3) .000(2)
O8 .037(2) .0395(18) .0270(18) -.0030(16) .0026(16) -.0005(15)
O9 .035(2) .0247(17) .0400(19) -.0064(15) .0177(16) -.0021(14)
O10 .044(2) .044(2) .038(2) -.0217(18) .0156(17) -.0155(15)
O11 .037(2) .0370(19) .0298(19) -.0086(15) .0135(16) -.0035(15)
O12 .047(2) .0341(18) .036(2) -.0079(16) .0203(17) -.0083(15)
O13 .034(2) .0347(19) .057(2) -.0005(16) .0168(17) .0136(16)
O14 .046(2) .041(2) .038(2) -.0026(18) .0028(18) .0085(16)
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 O1 . 1.425(4) ?
C1 C14 . 1.512(5) ?
C1 C2 . 1.563(5) ?
C1 H1 . 1.0000 ?
C2 C6 . 1.498(5) ?
C2 C3 . 1.541(5) ?
C2 H2 . 1.0000 ?
C3 C5 . 1.529(5) ?
C3 C4 . 1.529(5) ?
C3 H3 . 1.0000 ?
C4 O1 . 1.438(4) ?
C4 H4A . .9900 ?
C4 H4B . .9900 ?
C5 O2 . 1.447(4) ?
C5 C7 . 1.507(5) ?
C5 H5 . 1.0000 ?
C6 O3 . 1.204(4) ?
C6 O2 . 1.352(5) ?
C7 C12 . 1.388(5) ?
C7 C8 . 1.398(5) ?
C8 C9 . 1.360(5) ?
C8 H8 . .9500 ?
C9 C10 . 1.371(5) ?
C9 O4 . 1.387(4) ?
C10 C11 . 1.365(5) ?
C10 O5 . 1.383(5) ?
C11 C12 . 1.389(5) ?
C11 H11 . .9500 ?
C12 H12 . .9500 ?
C13 O4 . 1.426(4) ?
C13 O5 . 1.443(4) ?
C13 H13A . .9900 ?
C13 H13B . .9900 ?
C14 C19 . 1.381(5) ?
C14 C15 . 1.395(5) ?
C15 C16 . 1.375(5) ?
C15 H15 . .9500 ?
C16 C17 . 1.363(5) ?
C16 O6 . 1.374(4) ?
C17 C18 . 1.356(5) ?
C17 O7 . 1.389(5) ?
C18 C19 . 1.391(5) ?
C18 H18 . .9500 ?
C19 H19 . .9500 ?
C20 O6 . 1.422(5) ?
C20 O7 . 1.442(5) ?
C20 H20A . .9900 ?
C20 H20B . .9900 ?
C21 O8 . 1.436(4) ?
C21 C34 . 1.511(5) ?
C21 C22 . 1.571(5) ?
C21 H21 . 1.0000 ?
C22 C26 . 1.495(5) ?
C22 C23 . 1.532(5) ?
C22 H22 . 1.0000 ?
C23 C24 . 1.526(5) ?
C23 C25 . 1.538(5) ?
C23 H23 . 1.0000 ?
C24 O8 . 1.431(4) ?
C24 H24A . .9900 ?
C24 H24B . .9900 ?
C25 O9 . 1.455(4) ?
C25 C27 . 1.504(5) ?
C25 H25 . 1.0000 ?
C26 O10 . 1.201(4) ?
C26 O9 . 1.358(4) ?
C27 C28 . 1.389(5) ?
C27 C32 . 1.395(5) ?
C28 C29 . 1.406(5) ?
C28 H28 . .9500 ?
C29 C30 . 1.361(5) ?
C29 H29 . .9500 ?
C30 C31 . 1.369(5) ?
C30 O11 . 1.385(4) ?
C31 O12 . 1.379(4) ?
C31 C32 . 1.375(5) ?
C32 H32 . .9500 ?
C33 O11 . 1.417(4) ?
C33 O12 . 1.423(5) ?
C33 H33A . .9900 ?
C33 H33B . .9900 ?
C34 C39 . 1.381(5) ?
C34 C35 . 1.391(5) ?
C35 C36 . 1.368(5) ?
C35 H35 . .9500 ?
C36 O13 . 1.386(5) ?
C36 C37 . 1.383(5) ?
C37 C38 . 1.352(5) ?
C37 O14 . 1.388(4) ?
C38 C39 . 1.400(5) ?
C38 H38 . .9500 ?
C39 H39 . .9500 ?
C40 O13 . 1.444(4) ?
C40 O14 . 1.439(5) ?
C40 H40A . .9900 ?
C40 H40B . .9900 ?