#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202449.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_2202449
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1817
_journal_page_last  o1819
_publ_section_title
;
Solving the problem of the configuration of the double bond at C22 in
(25S)-23-acetyl-5\b-furost-22-ene-3\b,26-diyl diacetate
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  "Sandoval-Ram\'irez, Jes\'us"
  'Meza-Reyes, Socorro'
  'Montiel-Smith, Sara'
  'Bern\`es, Sylvain'
  'Hern\'andez-Linares, Guadalupe'
  'Vi\~nas Bravo, Omar '
_chemical_formula_moiety  'C33 H50 O6'
_chemical_formula_sum  'C33 H50 O6'
_chemical_formula_iupac  'C33 H50 O6'
_chemical_formula_weight  542.73
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  12.9463(14)
_cell_length_b  7.3819(10)
_cell_length_c  16.8664(17)
_cell_angle_alpha  90.00
_cell_angle_beta  98.562(6)
_cell_angle_gamma  90.00
_cell_volume  1593.9(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  300.0(10)
_exptl_crystal_density_diffrn  1.131
_diffrn_ambient_temperature  300.0(10)
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 0.8280(2) 0.8269(5) 0.15861(12) 0.0606(7) Uani d . 1 . . C
  H1A 0.8801 0.8204 0.1229 0.073 Uiso calc R 1 . . H
  H1B 0.7975 0.7073 0.1606 0.073 Uiso calc R 1 . . H
  C2 0.7442(2) 0.9561(6) 0.12383(14) 0.0715(9) Uani d . 1 . . C
  H2A 0.6872 0.9511 0.1551 0.086 Uiso calc R 1 . . H
  H2B 0.7172 0.9190 0.0695 0.086 Uiso calc R 1 . . H
  C3 0.7837(2) 1.1492(5) 0.12267(15) 0.0706(8) Uani d . 1 . . C
  H3A 0.7253 1.2316 0.1057 0.085 Uiso calc R 1 . . H
  O3' 0.85872(15) 1.1570(4) 0.06517(10) 0.0766(6) Uani d . 1 . . O
  C4' 0.8451(3) 1.2727(6) 0.00780(19) 0.0904(11) Uani d . 1 . . C
  C5' 0.9293(2) 1.2709(5) -0.04377(15) 0.0783(9) Uani d . 1 . . C
  H5'A 0.9518 1.1486 -0.0501 0.118 Uiso calc R 1 . . H
  H5'B 0.9873 1.3423 -0.0190 0.118 Uiso calc R 1 . . H
  H5'C 0.9029 1.3208 -0.0954 0.118 Uiso calc R 1 . . H
  O6' 0.7500(5) 1.3115(17) -0.0225(4) 0.105(4) Uani d P 0.532(16) . . O
  O6'A 0.8021(12) 1.4236(14) 0.0237(8) 0.128(6) Uani d P 0.468(16) . . O
  C4 0.8408(2) 1.2072(4) 0.20367(15) 0.0649(7) Uani d . 1 . . C
  H4A 0.7903 1.2227 0.2402 0.078 Uiso calc R 1 . . H
  H4B 0.8734 1.3239 0.1979 0.078 Uiso calc R 1 . . H
  C5 0.92394(18) 1.0745(4) 0.24030(12) 0.0544(6) Uani d . 1 . . C
  H5A 0.9780 1.0731 0.2053 0.065 Uiso calc R 1 . . H
  C6 0.9769(2) 1.1381(5) 0.32293(13) 0.0694(8) Uani d . 1 . . C
  H6A 1.0389 1.0655 0.3392 0.083 Uiso calc R 1 . . H
  H6B 0.9988 1.2631 0.3192 0.083 Uiso calc R 1 . . H
  C7 0.9047(2) 1.1231(4) 0.38647(13) 0.0619(7) Uani d . 1 . . C
  H7A 0.8479 1.2089 0.3742 0.074 Uiso calc R 1 . . H
  H7B 0.9434 1.1551 0.4383 0.074 Uiso calc R 1 . . H
  C8 0.85951(16) 0.9325(4) 0.39116(11) 0.0476(5) Uani d . 1 . . C
  H8A 0.9160 0.8489 0.4118 0.057 Uiso calc R 1 . . H
  C9 0.80689(16) 0.8662(4) 0.30687(11) 0.0459(5) Uani d . 1 . . C
  H9A 0.7505 0.9522 0.2892 0.055 Uiso calc R 1 . . H
  C10 0.88312(17) 0.8768(4) 0.24352(12) 0.0503(5) Uani d . 1 . . C
  C11 0.7544(2) 0.6803(4) 0.31129(12) 0.0560(6) Uani d . 1 . . C
  H11A 0.8074 0.5899 0.3285 0.067 Uiso calc R 1 . . H
  H11B 0.7199 0.6467 0.2583 0.067 Uiso calc R 1 . . H
  C12 0.67375(18) 0.6816(4) 0.36990(11) 0.0528(6) Uani d . 1 . . C
  H12A 0.6171 0.7633 0.3501 0.063 Uiso calc R 1 . . H
  H12B 0.6448 0.5611 0.3730 0.063 Uiso calc R 1 . . H
  C13 0.72405(16) 0.7422(3) 0.45369(11) 0.0434(4) Uani d . 1 . . C
  C14 0.77652(17) 0.9286(3) 0.44662(11) 0.0448(5) Uani d . 1 . . C
  H14A 0.7207 1.0093 0.4219 0.054 Uiso calc R 1 . . H
  C15 0.80277(19) 0.9913(4) 0.53439(11) 0.0545(6) Uani d . 1 . . C
  H15A 0.8658 0.9335 0.5611 0.065 Uiso calc R 1 . . H
  H15B 0.8112 1.1217 0.5379 0.065 Uiso calc R 1 . . H
  C16 0.70632(18) 0.9293(3) 0.57018(11) 0.0481(5) Uani d . 1 . . C
  H16A 0.6632 1.0331 0.5807 0.058 Uiso calc R 1 . . H
  C17 0.64457(15) 0.7985(3) 0.50959(10) 0.0440(5) Uani d . 1 . . C
  H17A 0.5863 0.8637 0.4783 0.053 Uiso calc R 1 . . H
  C18 0.79967(18) 0.5962(4) 0.49181(14) 0.0548(6) Uani d . 1 . . C
  H18A 0.8475 0.5651 0.4556 0.082 Uiso calc R 1 . . H
  H18B 0.7610 0.4905 0.5028 0.082 Uiso calc R 1 . . H
  H18C 0.8380 0.6414 0.5409 0.082 Uiso calc R 1 . . H
  C19 0.9746(2) 0.7446(5) 0.26413(17) 0.0733(8) Uani d . 1 . . C
  H19A 1.0203 0.7535 0.2244 0.110 Uiso calc R 1 . . H
  H19B 0.9482 0.6232 0.2651 0.110 Uiso calc R 1 . . H
  H19C 1.0125 0.7744 0.3158 0.110 Uiso calc R 1 . . H
  C20 0.60167(15) 0.6580(3) 0.56277(10) 0.0444(5) Uani d . 1 . . C
  H20A 0.5987 0.5374 0.5382 0.053 Uiso calc R 1 . . H
  C21 0.49508(17) 0.7147(4) 0.58314(13) 0.0562(6) Uani d . 1 . . C
  H21A 0.4702 0.6241 0.6165 0.084 Uiso calc R 1 . . H
  H21B 0.4465 0.7274 0.5346 0.084 Uiso calc R 1 . . H
  H21C 0.5016 0.8283 0.6111 0.084 Uiso calc R 1 . . H
  C22 0.67995(15) 0.6638(3) 0.63885(11) 0.0437(4) Uani d . 1 . . C
  O22' 0.73500(12) 0.8205(3) 0.64298(7) 0.0512(4) Uani d . 1 . . O
  C23 0.69628(17) 0.5453(3) 0.70078(11) 0.0471(5) Uani d . 1 . . C
  C23' 0.6438(2) 0.3698(4) 0.69456(14) 0.0560(6) Uani d . 1 . . C
  C23" 0.6662(4) 0.2353(6) 0.7619(2) 0.1128(15) Uani d . 1 . . C
  H23A 0.6257 0.1276 0.7486 0.169 Uiso calc R 1 . . H
  H23B 0.6479 0.2871 0.8101 0.169 Uiso calc R 1 . . H
  H23C 0.7392 0.2053 0.7699 0.169 Uiso calc R 1 . . H
  O23" 0.58358(16) 0.3182(3) 0.63582(11) 0.0718(5) Uani d . 1 . . O
  C24 0.77170(18) 0.6009(4) 0.77514(12) 0.0542(6) Uani d . 1 . . C
  H24A 0.8355 0.6456 0.7584 0.065 Uiso calc R 1 . . H
  H24B 0.7895 0.4944 0.8080 0.065 Uiso calc R 1 . . H
  C25 0.7291(2) 0.7460(4) 0.82632(12) 0.0579(6) Uani d . 1 . . C
  H25A 0.7079 0.8507 0.7920 0.069 Uiso calc R 1 . . H
  C26 0.6343(3) 0.6793(6) 0.86092(18) 0.0777(8) Uani d . 1 . . C
  H26A 0.5813 0.6377 0.8180 0.093 Uiso calc R 1 . . H
  H26B 0.6539 0.5784 0.8969 0.093 Uiso calc R 1 . . H
  C27 0.8146(3) 0.8070(7) 0.89287(19) 0.1007(13) Uani d . 1 . . C
  H27A 0.7874 0.8980 0.9248 0.151 Uiso calc R 1 . . H
  H27B 0.8719 0.8562 0.8697 0.151 Uiso calc R 1 . . H
  H27C 0.8383 0.7052 0.9261 0.151 Uiso calc R 1 . . H
  O26' 0.5933(2) 0.8252(5) 0.90403(14) 0.1071(10) Uani d . 1 . . O
  C27' 0.5010(3) 0.8905(8) 0.8799(3) 0.1030(13) Uani d . 1 . . C
  C28' 0.4712(4) 1.0416(9) 0.9277(3) 0.141(2) Uani d . 1 . . C
  H28A 0.4022 1.0815 0.9061 0.211 Uiso calc R 1 . . H
  H28B 0.5196 1.1395 0.9262 0.211 Uiso calc R 1 . . H
  H28C 0.4722 1.0029 0.9821 0.211 Uiso calc R 1 . . H
  O29' 0.4520(3) 0.8393(10) 0.8191(3) 0.204(3) 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 0.0705(14) 0.0774(17) 0.0375(9) -0.0182(15) 0.0207(10) -0.0093(12)
  C2 0.0592(14) 0.116(3) 0.0401(10) -0.0178(17) 0.0084(10) 0.0002(14)
  C3 0.0631(14) 0.101(2) 0.0500(12) 0.0137(17) 0.0164(10) 0.0216(15)
  O3' 0.0730(11) 0.1063(17) 0.0541(9) 0.0144(12) 0.0208(8) 0.0325(12)
  C4' 0.102(2) 0.107(3) 0.0681(17) 0.025(2) 0.0310(17) 0.039(2)
  C5' 0.0900(19) 0.093(2) 0.0549(13) -0.0091(19) 0.0195(13) 0.0199(16)
  O6' 0.092(3) 0.150(8) 0.073(4) 0.043(4) 0.017(3) 0.052(5)
  O6'A 0.189(11) 0.096(6) 0.117(8) 0.053(7) 0.083(9) 0.052(6)
  C4 0.0774(16) 0.0671(17) 0.0540(12) -0.0042(15) 0.0218(12) 0.0051(12)
  C5 0.0527(11) 0.0718(17) 0.0408(10) -0.0144(13) 0.0137(9) 0.0014(11)
  C6 0.0658(14) 0.097(2) 0.0471(11) -0.0366(16) 0.0132(10) -0.0058(14)
  C7 0.0670(14) 0.0778(19) 0.0415(10) -0.0272(14) 0.0097(9) -0.0086(12)
  C8 0.0457(10) 0.0625(14) 0.0348(9) -0.0068(11) 0.0064(8) 0.0003(9)
  C9 0.0471(10) 0.0580(13) 0.0339(8) -0.0036(10) 0.0104(7) -0.0001(9)
  C10 0.0507(11) 0.0653(15) 0.0369(9) -0.0057(11) 0.0138(8) 0.0002(10)
  C11 0.0676(13) 0.0646(15) 0.0383(9) -0.0171(13) 0.0163(9) -0.0091(11)
  C12 0.0566(11) 0.0677(15) 0.0352(9) -0.0199(12) 0.0102(8) -0.0055(10)
  C13 0.0457(10) 0.0536(12) 0.0319(8) -0.0051(10) 0.0087(7) -0.0004(9)
  C14 0.0478(10) 0.0552(12) 0.0313(8) -0.0048(10) 0.0062(7) 0.0010(9)
  C15 0.0664(13) 0.0628(15) 0.0352(9) -0.0145(13) 0.0101(9) -0.0044(10)
  C16 0.0622(12) 0.0501(12) 0.0329(8) -0.0007(11) 0.0099(8) 0.0001(9)
  C17 0.0450(9) 0.0552(12) 0.0320(8) 0.0004(10) 0.0061(7) 0.0010(9)
  C18 0.0551(12) 0.0605(14) 0.0512(11) 0.0078(12) 0.0161(9) 0.0036(11)
  C19 0.0693(15) 0.089(2) 0.0678(15) 0.0152(17) 0.0292(13) 0.0070(16)
  C20 0.0457(10) 0.0538(12) 0.0341(8) -0.0010(10) 0.0077(7) 0.0011(9)
  C21 0.0490(11) 0.0701(17) 0.0505(11) 0.0000(12) 0.0103(9) 0.0061(12)
  C22 0.0451(9) 0.0530(12) 0.0342(8) 0.0023(10) 0.0102(7) -0.0020(9)
  O22' 0.0613(8) 0.0612(10) 0.0306(6) -0.0091(9) 0.0049(6) 0.0005(7)
  C23 0.0516(11) 0.0556(13) 0.0348(9) 0.0100(11) 0.0087(8) 0.0016(9)
  C23' 0.0670(14) 0.0546(14) 0.0474(10) 0.0104(12) 0.0116(10) 0.0044(10)
  C23" 0.187(4) 0.065(2) 0.077(2) -0.016(3) -0.015(2) 0.0201(18)
  O23" 0.0820(12) 0.0638(12) 0.0661(10) -0.0129(11) -0.0004(9) 0.0058(10)
  C24 0.0563(12) 0.0666(15) 0.0384(9) 0.0115(12) 0.0028(8) 0.0042(11)
  C25 0.0754(15) 0.0612(14) 0.0364(9) 0.0071(13) 0.0055(10) 0.0006(10)
  C26 0.0845(18) 0.087(2) 0.0670(15) 0.0103(19) 0.0278(13) -0.0126(17)
  C27 0.099(2) 0.126(3) 0.0724(18) -0.015(3) -0.0007(16) -0.040(2)
  O26' 0.0982(16) 0.139(3) 0.0842(14) 0.0391(19) 0.0151(12) -0.0392(17)
  C27' 0.082(2) 0.123(4) 0.108(3) 0.016(3) 0.028(2) -0.014(3)
  C28' 0.124(3) 0.139(5) 0.173(4) 0.039(4) 0.068(3) -0.026(4)
  O29' 0.116(2) 0.250(7) 0.232(5) 0.066(4) -0.024(3) -0.087(5)
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 . 1.497(5) ?
  C1 C10 . 1.547(3) ?
  C1 H1A . 0.970 ?
  C1 H1B . 0.970 ?
  C2 C3 . 1.515(6) ?
  C2 H2A . 0.970 ?
  C2 H2B . 0.970 ?
  C3 O3' . 1.472(3) ?
  C3 C4 . 1.515(4) ?
  C3 H3A . 0.980 ?
  O3' C4' . 1.283(4) ?
  C4' O6'A . 1.291(9) ?
  C4' O6' . 1.292(6) ?
  C4' C5' . 1.493(4) ?
  C5' H5'A . 0.960 ?
  C5' H5'B . 0.960 ?
  C5' H5'C . 0.960 ?
  O6' O6'A . 1.262(11) ?
  C4 C5 . 1.517(4) ?
  C4 H4A . 0.970 ?
  C4 H4B . 0.970 ?
  C5 C6 . 1.533(3) ?
  C5 C10 . 1.556(4) ?
  C5 H5A . 0.980 ?
  C6 C7 . 1.527(3) ?
  C6 H6A . 0.970 ?
  C6 H6B . 0.970 ?
  C7 C8 . 1.531(4) ?
  C7 H7A . 0.970 ?
  C7 H7B . 0.970 ?
  C8 C14 . 1.526(3) ?
  C8 C9 . 1.561(3) ?
  C8 H8A . 0.980 ?
  C9 C11 . 1.538(4) ?
  C9 C10 . 1.561(3) ?
  C9 H9A . 0.980 ?
  C10 C19 . 1.533(4) ?
  C11 C12 . 1.541(3) ?
  C11 H11A . 0.970 ?
  C11 H11B . 0.970 ?
  C12 C13 . 1.532(3) ?
  C12 H12A . 0.970 ?
  C12 H12B . 0.970 ?
  C13 C18 . 1.532(3) ?
  C13 C14 . 1.547(3) ?
  C13 C17 . 1.552(3) ?
  C14 C15 . 1.540(3) ?
  C14 H14A . 0.980 ?
  C15 C16 . 1.535(3) ?
  C15 H15A . 0.970 ?
  C15 H15B . 0.970 ?
  C16 O22' . 1.468(2) ?
  C16 C17 . 1.540(3) ?
  C16 H16A . 0.980 ?
  C17 C20 . 1.529(3) ?
  C17 H17A . 0.980 ?
  C18 H18A . 0.960 ?
  C18 H18B . 0.960 ?
  C18 H18C . 0.960 ?
  C19 H19A . 0.960 ?
  C19 H19B . 0.960 ?
  C19 H19C . 0.960 ?
  C20 C22 . 1.513(3) y
  C20 C21 . 1.529(3) y
  C20 H20A . 0.980 ?
  C21 H21A . 0.960 ?
  C21 H21B . 0.960 ?
  C21 H21C . 0.960 ?
  C22 O22' . 1.355(3) y
  C22 C23 . 1.355(3) y
  C23 C23' . 1.459(4) y
  C23 C24 . 1.526(3) y
  C23' O23" . 1.227(3) y
  C23' C23" . 1.503(4) y
  C23" H23A . 0.960 ?
  C23" H23B . 0.960 ?
  C23" H23C . 0.960 ?
  C24 C25 . 1.530(4) y
  C24 H24A . 0.970 ?
  C24 H24B . 0.970 ?
  C25 C26 . 1.517(4) y
  C25 C27 . 1.522(4) y
  C25 H25A . 0.980 ?
  C26 O26' . 1.444(4) y
  C26 H26A . 0.970 ?
  C26 H26B . 0.970 ?
  C27 H27A . 0.960 ?
  C27 H27B . 0.960 ?
  C27 H27C . 0.960 ?
  O26' C27' . 1.297(5) y
  C27' O29' . 1.185(6) y
  C27' C28' . 1.461(7) y
  C28' H28A . 0.960 ?
  C28' H28B . 0.960 ?
  C28' H28C . 0.960 ?