#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200343.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_2200343
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o416
_journal_page_last  o418
_publ_section_title
;
2,11,18,21,24-Pentaoxatetracyclo[23.4.0.0^4,9^.0^12,17^]nonaicosa-
1(25),4(9),5,7,12(17),13,15,26,28-nonaene
;
loop_
_publ_author_name
  'Sim, Wonbo'
  'Lee, Jai Young'
  'Kim, Jong Seung'
  'Kim, Moon-Jib'
  'Kim, Jin-Gyu'
  'Suh, Il-Hwan'
_chemical_formula_moiety  'C24 H24 O5'
_chemical_formula_sum  'C24 H24 O5'
_chemical_formula_iupac  'C24 H24 O5'
_chemical_formula_weight  392.43
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C m c 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x, -y, z+1/2'
  '-x, y, z'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z+1/2'
  'x+1/2, -y+1/2, z+1/2'
  '-x+1/2, y+1/2, z'
_cell_length_a  21.585(4)
_cell_length_b  11.675(3)
_cell_length_c  8.092(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2039.3(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.278
_diffrn_ambient_temperature  293(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  .9687(2)  .8209(4)  -.6581(7)  .0934(19) Uani d . 1 . . C
  H1  .9468  .8125  -.7563  .112 Uiso calc R 1 . . H
  C2  .9388(2)  .8332(4)  -.5134(9)  .0940(18) Uani d . 1 A . C
  H2  .8957  .8322  -.5133  .113 Uiso calc R 1 . . H
  C3  .96910(19)  .8471(4)  -.3669(5)  .0692(15) Uani d . 1 . . C
  C4  .9173(5)  .8819(7)  -.2460(12)  .090(3) Uani d P  .58 A 1 C
  H4A  .9328  .9384  -.1683  .108 Uiso calc PR  .58 A 1 H
  H4B  .8830  .9154  -.3062  .108 Uiso calc PR  .58 A 1 H
  C4'  .9518(5)  .8372(12)  -.1759(15)  .061(3) Uani d P  .42 A 2 C
  H4A'  .9832  .7931  -.1182  .073 Uiso calc PR  .42 A 2 H
  H4B'  .9499  .9129  -.1267  .073 Uiso calc PR  .42 A 2 H
  C5  .8552(2)  .8064(5)  -.0406(6)  .0649(12) Uani d . 1 A . C
  C6  .8196(2)  .9030(4)  -.0356(7)  .0818(15) Uani d . 1 . . C
  H6  .8257  .9608  -.1130  .098 Uiso calc R 1 . . H
  C7  .7743(2)  .9148(5)  .0850(9)  .111(2) Uani d . 1 . . C
  H7  .7501  .9806  .0883  .134 Uiso calc R 1 . . H
  C8  .7653(3)  .8303(7)  .1983(9)  .123(2) Uani d . 1 . . C
  H8  .7348  .8381  .2786  .148 Uiso calc R 1 . . H
  C9  .8015(3)  .7334(6)  .1934(7)  .0992(17) Uani d . 1 . . C
  H9  .7952  .6760  .2714  .119 Uiso calc R 1 . . H
  C10  .8471(2)  .7196(5)  .0747(6)  .0697(13) Uani d . 1 . . C
  C11  .8905(2)  .5526(4)  .2021(7)  .0989(16) Uani d . 1 . . C
  H11A  .8534  .5065  .2138  .119 Uiso calc R 1 . . H
  H11B  .8960  .5976  .3018  .119 Uiso calc R 1 . . H
  C12  .9458(2)  .4774(4)  .1736(7)  .0974(17) Uani d . 1 . . C
  H12A  .9462  .4155  .2535  .117 Uiso calc R 1 . . H
  H12B  .9440  .4444  .0637  .117 Uiso calc R 1 . . H
  O1  .89803(19)  .7865(3)  -.1631(4)  .0840(10) Uani d . 1 . . O
  O2  .88555(14)  .6266(3)  .0595(4)  .0818(10) Uani d . 1 . . O
  O3 1.0000  .5450(3)  .1905(6)  .0758(12) Uani d S 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  .144(6)  .070(3)  .066(3)  .013(3)  -.047(4)  -.005(3)
  C2  .057(3)  .089(4)  .136(6)  .000(3)  -.002(4)  -.041(4)
  C3  .087(4)  .052(3)  .069(3)  -.017(2)  .021(3)  -.017(2)
  C4  .115(9)  .062(6)  .094(8)  .027(6)  .045(7)  .005(5)
  C4'  .052(8)  .076(8)  .056(8)  .033(7)  -.002(7)  -.007(7)
  C5  .063(3)  .077(4)  .054(3)  -.009(3)  .006(3)  -.011(3)
  C6  .080(4)  .087(4)  .078(4)  .006(3)  .001(3)  -.012(3)
  C7  .074(4)  .144(6)  .117(5)  .010(4)  .018(4)  -.042(5)
  C8  .078(5)  .187(7)  .105(5)  -.008(5)  .027(5)  -.033(6)
  C9  .074(4)  .147(5)  .077(4)  -.031(4)  .021(4)  .005(4)
  C10  .067(3)  .088(4)  .054(3)  -.011(3)  .000(3)  -.003(3)
  C11  .120(4)  .101(4)  .076(4)  -.040(3)  -.016(4)  .039(4)
  C12  .164(5)  .053(3)  .076(4)  -.033(4)  -.027(4)  .018(3)
  O1  .104(3)  .067(2)  .081(2)  -.0027(19)  .043(2)  .007(2)
  O2  .099(2)  .091(2)  .0552(19)  -.009(2)  .006(2)  .015(2)
  O3  .101(3)  .048(2)  .079(3)  .000  .000  .000(3)
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 . 1.345(6) ?
  C1 C1 4_755 1.349(9) ?
  C2 C3 . 1.363(6) ?
  C3 C3 4_755 1.334(8) ?
  C3 C4 . 1.540(8) ?
  C3 C4' . 1.594(13) ?
  C4 O1 . 1.366(9) ?
  C4' O1 . 1.307(11) ?
  C5 C6 . 1.365(6) ?
  C5 O1 . 1.375(5) ?
  C5 C10 . 1.389(5) ?
  C6 C7 . 1.388(7) ?
  C7 C8 . 1.361(7) ?
  C8 C9 . 1.375(6) ?
  C9 C10 . 1.385(6) ?
  C10 O2 . 1.372(5) ?
  C11 O2 . 1.445(5) ?
  C11 C12 . 1.498(6) ?
  C12 O3 . 1.418(4) ?
  O3 C12 4_755 1.418(4) ?
_cod_database_code 2200343