#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202205.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_2202205
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o293
_journal_page_last  o295
_publ_section_title
;
7,16-Dioxatetracyclo(16.2^4,5^.2^21,22^.2^23,24^.0^9,14^)tetracosa-
1,3,5,9,11,13,17,19,21,23-decaene
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'T. Ravishankar'
  'K. Chinnakali'
  'P. Rajakumar'
  'V. Murali'
  'Anwar Usman'
  'Hoong-Kun Fun'
_chemical_formula_moiety  'C22 H18 O2'
_chemical_formula_sum  'C22 H18 O2'
_chemical_formula_iupac  'C22 H18 O2'
_chemical_formula_weight  314.36
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  13.3086(7)
_cell_length_b  5.8168(3)
_cell_length_c  20.8145(11)
_cell_angle_alpha  90.00
_cell_angle_beta  95.4630(10)
_cell_angle_gamma  90.00
_cell_volume  1604.00(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  183(2)
_exptl_crystal_density_diffrn  1.302
_diffrn_ambient_temperature  183(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
  O1 0.44819(17) 0.6278(4) 0.07423(11) 0.0266(6) Uani d . 1 . . O
  O2 0.05225(17) 0.6426(4) 0.06238(11) 0.0271(6) Uani d . 1 . . O
  C1 0.3706(3) 0.5309(6) 0.02856(17) 0.0235(8) Uani d . 1 . . C
  H1A 0.333(3) 0.417(6) 0.0523(17) 0.028 Uiso d . 1 . . H
  H1B 0.411(3) 0.457(6) -0.0062(17) 0.028 Uiso d . 1 . . H
  C2 0.3014(3) 0.7142(6) -0.00255(15) 0.0210(8) Uani d . 1 . . C
  C3 0.3468(3) 0.8864(7) -0.03696(17) 0.0306(9) Uani d . 1 . . C
  H3 0.417(3) 0.885(6) -0.0379(17) 0.037 Uiso d . 1 . . H
  C4 0.2910(3) 1.0539(7) -0.07133(18) 0.0359(10) Uani d . 1 . . C
  H4 0.329(3) 1.176(6) -0.0994(18) 0.043 Uiso d . 1 . . H
  C5 0.1857(3) 1.0530(7) -0.07216(18) 0.0341(10) Uani d . 1 . . C
  H5 0.140(3) 1.182(7) -0.0942(18) 0.041 Uiso d . 1 . . H
  C6 0.1394(3) 0.8845(6) -0.03737(17) 0.0293(9) Uani d . 1 . . C
  H6 0.069(3) 0.903(6) -0.0376(17) 0.035 Uiso d . 1 . . H
  C7 0.1947(3) 0.7169(6) -0.00186(15) 0.0218(8) Uani d . 1 . . C
  C8 0.1374(3) 0.5428(6) 0.03407(18) 0.0249(8) Uani d . 1 . . C
  H8A 0.104(3) 0.422(6) 0.0036(17) 0.030 Uiso d . 1 . . H
  H8B 0.178(3) 0.469(6) 0.0708(17) 0.030 Uiso d . 1 . . H
  C9 0.0785(3) 0.7317(6) 0.12410(15) 0.0213(8) Uani d . 1 . . C
  C10 0.0577(3) 0.6010(6) 0.17722(17) 0.0233(8) Uani d . 1 . . C
  H10 0.018(3) 0.451(6) 0.1703(16) 0.028 Uiso d . 1 . . H
  C11 0.0917(3) 0.6759(6) 0.23900(17) 0.0256(9) Uani d . 1 . . C
  H11 0.083(3) 0.571(6) 0.2750(17) 0.031 Uiso d . 1 . . H
  C12 0.1481(3) 0.8759(6) 0.24788(16) 0.0228(8) Uani d . 1 . . C
  C13 0.1593(3) 1.0152(6) 0.19415(17) 0.0246(8) Uani d . 1 . . C
  H13 0.204(3) 1.168(6) 0.2002(16) 0.030 Uiso d . 1 . . H
  C14 0.1247(3) 0.9449(6) 0.13233(17) 0.0245(8) Uani d . 1 . . C
  H14 0.139(3) 1.034(6) 0.0921(17) 0.029 Uiso d . 1 . . H
  C15 0.2118(3) 0.9287(6) 0.30965(17) 0.0274(9) Uani d . 1 . . C
  H15 0.184(3) 0.978(6) 0.3495(18) 0.033 Uiso d . 1 . . H
  C16 0.3114(3) 0.9090(6) 0.31151(17) 0.0242(8) Uani d . 1 . . C
  H16 0.355(3) 0.962(6) 0.3524(17) 0.029 Uiso d . 1 . . H
  C17 0.3599(3) 0.8278(5) 0.25381(15) 0.0192(8) Uani d . 1 . . C
  C18 0.4207(3) 0.9665(6) 0.21956(16) 0.0202(8) Uani d . 1 . . C
  H18 0.441(3) 1.122(6) 0.2371(16) 0.024 Uiso d . 1 . . H
  C19 0.4489(3) 0.8991(6) 0.15960(16) 0.0214(8) Uani d . 1 . . C
  H19 0.486(3) 0.991(6) 0.1353(16) 0.026 Uiso d . 1 . . H
  C20 0.4174(2) 0.6889(6) 0.13388(15) 0.0188(7) Uani d . 1 . . C
  C21 0.3640(3) 0.5395(6) 0.16992(16) 0.0211(8) Uani d . 1 . . C
  H21 0.345(3) 0.392(6) 0.1529(16) 0.025 Uiso d . 1 . . H
  C22 0.3350(3) 0.6094(6) 0.22915(15) 0.0198(8) Uani d . 1 . . C
  H22 0.287(3) 0.502(6) 0.2543(15) 0.024 Uiso d . 1 . . H
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
  O1 0.0172(13) 0.0413(15) 0.0221(13) -0.0017(12) 0.0059(10) -0.0079(11)
  O2 0.0188(13) 0.0378(15) 0.0244(13) -0.0001(12) 0.0004(10) -0.0057(11)
  C1 0.0192(19) 0.030(2) 0.0218(19) -0.0029(17) 0.0033(15) -0.0067(16)
  C2 0.0214(19) 0.0263(19) 0.0149(17) -0.0012(16) 0.0004(14) -0.0064(14)
  C3 0.033(2) 0.037(2) 0.0233(19) -0.004(2) 0.0092(17) -0.0055(17)
  C4 0.056(3) 0.028(2) 0.025(2) -0.004(2) 0.0063(19) 0.0002(17)
  C5 0.048(3) 0.030(2) 0.024(2) 0.009(2) 0.0049(18) 0.0012(17)
  C6 0.032(2) 0.033(2) 0.024(2) 0.0095(19) 0.0060(17) -0.0004(16)
  C7 0.027(2) 0.0226(19) 0.0160(17) 0.0011(16) 0.0028(14) -0.0057(14)
  C8 0.0213(19) 0.026(2) 0.028(2) -0.0004(17) 0.0042(16) -0.0039(16)
  C9 0.0188(18) 0.0254(19) 0.0200(18) -0.0011(15) 0.0025(14) -0.0048(15)
  C10 0.0173(18) 0.0237(19) 0.030(2) -0.0039(16) 0.0066(15) 0.0005(16)
  C11 0.028(2) 0.025(2) 0.026(2) 0.0006(17) 0.0118(16) -0.0013(16)
  C12 0.0190(18) 0.0271(19) 0.0233(18) 0.0047(16) 0.0066(15) -0.0080(15)
  C13 0.024(2) 0.0177(18) 0.032(2) 0.0002(16) 0.0040(16) -0.0026(15)
  C14 0.026(2) 0.0231(19) 0.0244(19) 0.0002(17) 0.0038(16) 0.0023(15)
  C15 0.032(2) 0.030(2) 0.0206(19) -0.0028(18) 0.0064(16) -0.0060(16)
  C16 0.030(2) 0.024(2) 0.0187(18) 0.0010(17) 0.0012(15) -0.0032(15)
  C17 0.0218(18) 0.0162(17) 0.0190(17) 0.0023(15) -0.0016(14) 0.0002(13)
  C18 0.0191(18) 0.0182(18) 0.0230(18) 0.0024(15) -0.0001(14) -0.0012(15)
  C19 0.0197(18) 0.0215(19) 0.0235(19) -0.0027(16) 0.0041(15) 0.0030(15)
  C20 0.0131(16) 0.0261(19) 0.0175(17) 0.0052(15) 0.0028(13) -0.0003(14)
  C21 0.0202(18) 0.0170(17) 0.0258(19) 0.0036(15) 0.0001(15) 0.0003(15)
  C22 0.0212(18) 0.0182(18) 0.0201(18) 0.0016(15) 0.0019(14) 0.0045(14)
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
  O1 C20 . 1.390(4) ?
  O1 C1 . 1.450(4) ?
  O2 C9 . 1.398(4) ?
  O2 C8 . 1.447(4) ?
  C1 C2 . 1.513(5) ?
  C1 H1A . 0.99(3) ?
  C1 H1B . 1.03(4) ?
  C2 C3 . 1.401(5) ?
  C2 C7 . 1.422(5) ?
  C3 C4 . 1.382(6) ?
  C3 H3 . 0.94(4) ?
  C4 C5 . 1.400(6) ?
  C4 H4 . 1.07(4) ?
  C5 C6 . 1.397(5) ?
  C5 H5 . 1.05(4) ?
  C6 C7 . 1.392(5) ?
  C6 H6 . 0.94(4) ?
  C7 C8 . 1.508(5) ?
  C8 H8A . 1.02(4) ?
  C8 H8B . 0.99(4) ?
  C9 C14 . 1.388(5) ?
  C9 C10 . 1.391(5) ?
  C10 C11 . 1.392(5) ?
  C10 H10 . 1.02(4) ?
  C11 C12 . 1.388(5) ?
  C11 H11 . 0.98(3) ?
  C12 C13 . 1.400(5) ?
  C12 C15 . 1.502(5) ?
  C13 C14 . 1.386(5) ?
  C13 H13 . 1.07(4) ?
  C14 H14 . 1.02(3) ?
  C15 C16 . 1.328(5) ?
  C15 H15 . 0.98(4) ?
  C16 C17 . 1.493(5) ?
  C16 H16 . 1.03(4) ?
  C17 C18 . 1.387(5) ?
  C17 C22 . 1.399(4) ?
  C18 C19 . 1.393(5) ?
  C18 H18 . 1.00(3) ?
  C19 C20 . 1.384(5) ?
  C19 H19 . 0.92(3) ?
  C20 C21 . 1.387(5) ?
  C21 C22 . 1.388(5) ?
  C21 H21 . 0.95(3) ?
  C22 H22 . 1.07(3) ?