#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202509.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_2202509
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1694
_journal_page_last  o1696
_publ_section_title
;
Absolute configuration of
14\b-hydroxy-3\b-o-(L-thevetosyl)-5\b-card-20(22)-enolide
chloroform disolvate
;
loop_
_publ_author_name
  'Saroj Cheenpracha'
  'Suchada Chantrapromma'
  'Chatchanok Karalai'
  'Shazia Anjum'
  'Kan Chantrapromma'
  'Azhar Abdul Rahman'
  'Xue-Mei Li'
  'Hoong-Kun Fun'
_chemical_formula_moiety  'C30 H46 O8, 2C H Cl3'
_chemical_formula_sum  'C32 H48 Cl6 O8'
_chemical_formula_iupac  'C30 H46 O8, 2C H Cl3'
_chemical_formula_weight  773.40
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  7.6426(4)
_cell_length_b  9.1932(5)
_cell_length_c  54.362(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3819.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.345
_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
  Cl1 0.6612(8) 0.7344(7) 0.40161(10) 0.243(2) Uani d . 1 A . Cl
  Cl2A 0.8353(11) 0.5328(6) 0.44180(16) 0.146(3) Uani d P 0.491(8) A 1 Cl
  Cl2B 0.7629(11) 0.4902(6) 0.42287(16) 0.146(3) Uani d P 0.51 A 2 Cl
  Cl3 1.0242(5) 0.7019(3) 0.40842(5) 0.1322(11) Uani d . 1 A . Cl
  Cl4 0.4633(4) 0.4371(5) 0.24380(4) 0.1578(14) Uani d . 1 . . Cl
  Cl5 0.3480(4) 0.6578(3) 0.20839(6) 0.1309(10) Uani d . 1 . . Cl
  Cl6 0.4847(4) 0.3894(3) 0.19260(4) 0.1141(8) Uani d . 1 . . Cl
  O1 0.0072(7) 0.8137(5) 0.25319(7) 0.0802(14) Uani d . 1 . . O
  O2 0.1924(5) 0.0635(4) 0.44115(6) 0.0485(9) Uani d . 1 . . O
  O3 0.3681(5) 0.1501(4) 0.47335(6) 0.0541(10) Uani d . 1 . . O
  O4 -0.1468(6) 0.6705(5) 0.22887(6) 0.0670(12) Uani d . 1 . . O
  O5 -0.0601(5) 0.3446(4) 0.30671(6) 0.0501(9) Uani d . 1 . . O
  H5O 0.0162 0.3247 0.2966 0.075 Uiso calc R 1 . . H
  O6 0.0470(7) -0.1399(7) 0.47281(10) 0.0920(17) Uani d . 1 . . O
  H6O 0.0590 -0.1949 0.4611 0.138 Uiso calc R 1 . . H
  O7 0.3610(8) -0.2942(5) 0.48356(8) 0.0801(15) Uani d . 1 . . O
  O8 0.6706(7) -0.1580(7) 0.46756(11) 0.0985(18) Uani d . 1 . . O
  H8O 0.7243 -0.1107 0.4572 0.148 Uiso calc R 1 . . H
  C1 0.3856(9) 0.2477(7) 0.40354(11) 0.0655(18) Uani d . 1 . . C
  H1A 0.4677 0.3256 0.4001 0.079 Uiso calc R 1 . . H
  H1B 0.4519 0.1669 0.4102 0.079 Uiso calc R 1 . . H
  C2 0.2580(10) 0.3000(7) 0.42305(11) 0.0687(19) Uani d . 1 . . C
  H2A 0.3216 0.3227 0.4380 0.082 Uiso calc R 1 . . H
  H2B 0.2012 0.3883 0.4174 0.082 Uiso calc R 1 . . H
  C3 0.1202(9) 0.1855(6) 0.42854(9) 0.0551(15) Uani d . 1 . . C
  H3 0.0289 0.2290 0.4388 0.066 Uiso calc R 1 . . H
  C4 0.0373(8) 0.1299(6) 0.40498(10) 0.0528(14) Uani d . 1 . . C
  H4A -0.0354 0.2063 0.3981 0.063 Uiso calc R 1 . . H
  H4B -0.0384 0.0486 0.4090 0.063 Uiso calc R 1 . . H
  C5 0.1676(8) 0.0812(6) 0.38544(8) 0.0520(14) Uani d . 1 . . C
  H5 0.2319 -0.0015 0.3923 0.062 Uiso calc R 1 . . H
  C6 0.0755(12) 0.0265(7) 0.36254(11) 0.082(2) Uani d . 1 . . C
  H6A -0.0111 -0.0455 0.3672 0.099 Uiso calc R 1 . . H
  H6B 0.1602 -0.0205 0.3519 0.099 Uiso calc R 1 . . H
  C7 -0.0145(11) 0.1492(7) 0.34837(11) 0.078(2) Uani d . 1 . . C
  H7A -0.1115 0.1861 0.3580 0.094 Uiso calc R 1 . . H
  H7B -0.0616 0.1108 0.3331 0.094 Uiso calc R 1 . . H
  C8 0.1110(8) 0.2744(6) 0.34251(9) 0.0450(13) Uani d . 1 . . C
  H8 0.1981 0.2348 0.3311 0.054 Uiso calc R 1 . . H
  C9 0.2140(7) 0.3267(6) 0.36535(8) 0.0425(12) Uani d . 1 . . C
  H9 0.1273 0.3680 0.3766 0.051 Uiso calc R 1 . . H
  C10 0.3037(8) 0.1997(6) 0.37951(9) 0.0501(13) Uani d . 1 . . C
  C11 0.3343(8) 0.4502(7) 0.35827(11) 0.0612(17) Uani d . 1 . . C
  H11A 0.4224 0.4144 0.3470 0.073 Uiso calc R 1 . . H
  H11B 0.3938 0.4856 0.3729 0.073 Uiso calc R 1 . . H
  C12 0.2360(9) 0.5750(7) 0.34632(10) 0.0602(16) Uani d . 1 . . C
  H12A 0.3185 0.6514 0.3422 0.072 Uiso calc R 1 . . H
  H12B 0.1532 0.6146 0.3581 0.072 Uiso calc R 1 . . H
  C13 0.1358(8) 0.5295(5) 0.32267(8) 0.0426(12) Uani d . 1 . . C
  C14 0.0194(7) 0.3970(5) 0.32881(8) 0.0402(12) Uani d . 1 . . C
  C15 -0.1343(8) 0.4655(8) 0.34289(10) 0.0626(17) Uani d . 1 . . C
  H15A -0.2366 0.4033 0.3421 0.075 Uiso calc R 1 . . H
  H15B -0.1036 0.4811 0.3600 0.075 Uiso calc R 1 . . H
  C16 -0.1691(11) 0.6108(8) 0.32992(12) 0.083(2) Uani d . 1 . . C
  H16A -0.2627 0.6002 0.3180 0.099 Uiso calc R 1 . . H
  H16B -0.2028 0.6844 0.3418 0.099 Uiso calc R 1 . . H
  C17 0.0012(9) 0.6549(6) 0.31698(9) 0.0539(15) Uani d . 1 . . C
  H17 0.0443 0.7438 0.3249 0.065 Uiso calc R 1 . . H
  C18 0.2672(8) 0.4988(7) 0.30198(10) 0.0578(15) Uani d . 1 . . C
  H18A 0.3439 0.4213 0.3069 0.087 Uiso calc R 1 . . H
  H18B 0.3346 0.5848 0.2988 0.087 Uiso calc R 1 . . H
  H18C 0.2052 0.4711 0.2874 0.087 Uiso calc R 1 . . H
  C19 0.4543(10) 0.1351(10) 0.36401(13) 0.093(3) Uani d . 1 . . C
  H19A 0.5087 0.0572 0.3729 0.140 Uiso calc R 1 . . H
  H19B 0.5393 0.2095 0.3607 0.140 Uiso calc R 1 . . H
  H19C 0.4085 0.0986 0.3488 0.140 Uiso calc R 1 . . H
  C20 -0.0234(8) 0.6875(6) 0.28960(9) 0.0500(13) Uani d . 1 . . C
  C21 0.0543(13) 0.8169(8) 0.27881(12) 0.092(3) Uani d . 1 . . C
  H21A 0.0089 0.9039 0.2866 0.110 Uiso calc R 1 . . H
  H21B 0.1805 0.8153 0.2807 0.110 Uiso calc R 1 . . H
  C22 -0.1130(8) 0.6210(6) 0.27234(9) 0.0518(14) Uani d . 1 . . C
  H22 -0.1806 0.5379 0.2746 0.062 Uiso calc R 1 . . H
  C23 -0.0906(7) 0.6964(6) 0.24926(10) 0.0483(13) Uani d . 1 . . C
  C24 0.2124(7) 0.0798(6) 0.46657(9) 0.0466(13) Uani d . 1 . . C
  H24 0.1133 0.1360 0.4729 0.056 Uiso calc R 1 . . H
  C25 0.2076(8) -0.0721(7) 0.47802(10) 0.0573(16) Uani d . 1 . . C
  H25 0.2134 -0.0593 0.4959 0.069 Uiso calc R 1 . . H
  C26 0.3627(8) -0.1593(6) 0.47073(9) 0.0520(14) Uani d . 1 . . C
  H26 0.3575 -0.1784 0.4530 0.062 Uiso calc R 1 . . H
  C27 0.5305(8) -0.0755(7) 0.47648(11) 0.0586(15) Uani d . 1 . . C
  H27 0.5420 -0.0666 0.4944 0.070 Uiso calc R 1 . . H
  C28 0.5231(8) 0.0761(7) 0.46538(10) 0.0585(15) Uani d . 1 . . C
  H28 0.5199 0.0672 0.4474 0.070 Uiso calc R 1 . . H
  C29 0.6776(11) 0.1705(10) 0.47244(18) 0.100(3) Uani d . 1 . . C
  H29A 0.6665 0.2639 0.4647 0.150 Uiso calc R 1 . . H
  H29B 0.7840 0.1249 0.4671 0.150 Uiso calc R 1 . . H
  H29C 0.6802 0.1825 0.4900 0.150 Uiso calc R 1 . . H
  C30 0.3557(13) -0.4182(8) 0.46882(13) 0.089(2) Uani d . 1 . . C
  H30A 0.3545 -0.5033 0.4790 0.133 Uiso calc R 1 . . H
  H30B 0.4570 -0.4203 0.4584 0.133 Uiso calc R 1 . . H
  H30C 0.2520 -0.4163 0.4589 0.133 Uiso calc R 1 . . H
  C31 0.8192(19) 0.6822(11) 0.42095(19) 0.139(5) Uani d . 1 . . C
  H31A 0.8183 0.7638 0.4325 0.166 Uiso calc PR 0.491(8) A 1 H
  H31B 0.8096 0.7299 0.4366 0.166 Uiso d PR 0.509(8) A 2 H
  C32 0.4957(9) 0.5222(8) 0.21599(13) 0.0735(18) Uani d . 1 . . C
  H32 0.6136 0.5642 0.2159 0.088 Uiso calc R 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
  Cl1 0.242(6) 0.276(7) 0.211(5) 0.036(6) -0.013(4) 0.001(5)
  Cl2A 0.169(5) 0.071(3) 0.199(6) -0.009(3) 0.078(5) 0.011(3)
  Cl2B 0.169(5) 0.071(3) 0.199(6) -0.009(3) 0.078(5) 0.011(3)
  Cl3 0.205(3) 0.0919(16) 0.0998(15) -0.0363(19) 0.0438(18) -0.0002(13)
  Cl4 0.145(2) 0.254(4) 0.0746(14) -0.046(3) 0.0186(15) 0.0260(19)
  Cl5 0.1096(18) 0.1063(17) 0.177(3) 0.0440(16) -0.0319(18) -0.0303(18)
  Cl6 0.150(2) 0.0930(15) 0.0995(14) 0.0094(16) -0.0088(15) -0.0165(12)
  O1 0.112(4) 0.076(3) 0.053(2) -0.039(3) -0.028(2) 0.033(2)
  O2 0.064(2) 0.047(2) 0.0341(17) 0.0096(19) -0.0001(16) 0.0101(16)
  O3 0.062(2) 0.051(2) 0.050(2) 0.001(2) -0.0090(19) -0.0002(18)
  O4 0.093(3) 0.071(3) 0.037(2) -0.007(3) -0.016(2) 0.0069(19)
  O5 0.061(2) 0.053(2) 0.0368(17) -0.014(2) -0.0098(16) 0.0023(17)
  O6 0.074(3) 0.100(4) 0.103(4) -0.023(3) -0.020(3) 0.043(3)
  O7 0.131(4) 0.049(2) 0.060(2) 0.002(3) -0.037(3) 0.009(2)
  O8 0.066(3) 0.110(4) 0.119(5) 0.028(3) -0.014(3) -0.033(4)
  C1 0.059(4) 0.075(4) 0.062(4) -0.019(3) -0.020(3) 0.034(3)
  C2 0.114(6) 0.044(3) 0.048(3) -0.004(4) -0.024(4) -0.001(3)
  C3 0.073(4) 0.055(3) 0.037(3) 0.018(3) 0.007(3) 0.010(2)
  C4 0.049(3) 0.051(3) 0.058(3) -0.008(3) -0.007(3) 0.021(3)
  C5 0.077(4) 0.047(3) 0.032(2) 0.000(3) -0.006(3) 0.008(2)
  C6 0.153(7) 0.043(3) 0.052(3) -0.024(4) -0.025(4) 0.008(3)
  C7 0.126(6) 0.056(4) 0.052(3) -0.039(4) -0.034(4) 0.014(3)
  C8 0.056(3) 0.047(3) 0.032(2) -0.005(3) 0.003(2) 0.002(2)
  C9 0.052(3) 0.044(3) 0.031(2) -0.003(2) -0.003(2) 0.006(2)
  C10 0.058(3) 0.055(3) 0.037(3) 0.003(3) 0.003(2) 0.014(2)
  C11 0.060(4) 0.071(4) 0.053(3) -0.023(3) -0.019(3) 0.022(3)
  C12 0.084(4) 0.047(3) 0.049(3) -0.021(3) -0.016(3) 0.012(3)
  C13 0.062(3) 0.041(3) 0.025(2) -0.005(3) -0.003(2) 0.005(2)
  C14 0.055(3) 0.041(3) 0.025(2) -0.006(2) 0.001(2) -0.0015(19)
  C15 0.055(3) 0.089(5) 0.044(3) 0.011(4) 0.012(3) 0.016(3)
  C16 0.103(6) 0.088(5) 0.058(4) 0.043(5) 0.022(4) 0.018(4)
  C17 0.088(4) 0.040(3) 0.034(2) 0.008(3) -0.005(3) 0.002(2)
  C18 0.065(4) 0.065(4) 0.043(3) -0.009(3) 0.003(3) 0.016(3)
  C19 0.087(5) 0.108(6) 0.085(5) 0.039(5) 0.028(4) 0.044(5)
  C20 0.063(4) 0.044(3) 0.043(3) 0.002(3) -0.004(3) 0.003(2)
  C21 0.138(7) 0.073(5) 0.063(4) -0.048(5) -0.036(4) 0.021(4)
  C22 0.066(4) 0.039(3) 0.051(3) -0.001(3) -0.004(3) 0.010(2)
  C23 0.058(3) 0.042(3) 0.045(3) -0.002(3) -0.003(3) 0.009(2)
  C24 0.054(3) 0.052(3) 0.034(2) 0.001(3) 0.004(2) 0.007(2)
  C25 0.066(4) 0.066(4) 0.039(3) -0.003(3) -0.005(3) 0.023(3)
  C26 0.073(4) 0.049(3) 0.033(2) 0.001(3) -0.014(3) 0.008(2)
  C27 0.055(4) 0.070(4) 0.050(3) 0.013(3) -0.011(3) -0.006(3)
  C28 0.056(4) 0.077(4) 0.043(3) 0.004(3) -0.005(3) 0.004(3)
  C29 0.072(5) 0.095(6) 0.133(7) -0.013(5) -0.015(5) 0.019(6)
  C30 0.131(7) 0.057(4) 0.079(5) 0.000(5) -0.009(5) 0.007(4)
  C31 0.233(14) 0.084(6) 0.099(6) 0.062(8) 0.070(8) 0.028(5)
  C32 0.057(4) 0.072(4) 0.091(5) 0.008(4) -0.008(4) -0.003(4)
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
  Cl1 C31 . 1.671(13) ?
  Cl2A C31 . 1.785(11) ?
  Cl2B C31 . 1.820(13) ?
  Cl3 C31 . 1.718(13) ?
  Cl4 C32 . 1.720(8) ?
  Cl5 C32 . 1.732(7) ?
  Cl6 C32 . 1.765(7) ?
  O1 C23 . 1.329(7) y
  O1 C21 . 1.439(7) y
  O2 C24 . 1.398(6) y
  O2 C3 . 1.426(6) y
  O3 C24 . 1.403(7) y
  O3 C28 . 1.433(7) y
  O4 C23 . 1.213(6) y
  O5 C14 . 1.430(5) y
  O5 H5O . 0.82 ?
  O6 C25 . 1.405(8) y
  O6 H6O . 0.82 ?
  O7 C30 . 1.394(8) y
  O7 C26 . 1.423(7) y
  O8 C27 . 1.399(8) y
  O8 H8O . 0.82 ?
  C1 C10 . 1.514(8) ?
  C1 C2 . 1.519(9) ?
  C1 H1A . 0.97 ?
  C1 H1B . 0.97 ?
  C2 C3 . 1.519(9) ?
  C2 H2A . 0.97 ?
  C2 H2B . 0.97 ?
  C3 C4 . 1.518(8) ?
  C3 H3 . 0.98 ?
  C4 C5 . 1.523(8) ?
  C4 H4A . 0.97 ?
  C4 H4B . 0.97 ?
  C5 C6 . 1.516(8) ?
  C5 C10 . 1.541(8) ?
  C5 H5 . 0.98 ?
  C6 C7 . 1.529(9) ?
  C6 H6A . 0.97 ?
  C6 H6B . 0.97 ?
  C7 C8 . 1.532(8) ?
  C7 H7A . 0.97 ?
  C7 H7B . 0.97 ?
  C8 C14 . 1.522(7) ?
  C8 C9 . 1.547(7) ?
  C8 H8 . 0.98 ?
  C9 C11 . 1.511(8) ?
  C9 C10 . 1.557(7) ?
  C9 H9 . 0.98 ?
  C10 C19 . 1.545(9) ?
  C11 C12 . 1.518(9) ?
  C11 H11A . 0.97 ?
  C11 H11B . 0.97 ?
  C12 C13 . 1.554(7) ?
  C12 H12A . 0.97 ?
  C12 H12B . 0.97 ?
  C13 C18 . 1.534(8) ?
  C13 C14 . 1.544(7) ?
  C13 C17 . 1.576(8) ?
  C14 C15 . 1.537(8) ?
  C15 C16 . 1.534(9) ?
  C15 H15A . 0.97 ?
  C15 H15B . 0.97 ?
  C16 C17 . 1.534(10) ?
  C16 H16A . 0.97 ?
  C16 H16B . 0.97 ?
  C17 C20 . 1.530(7) ?
  C17 H17 . 0.98 ?
  C18 H18A . 0.96 ?
  C18 H18B . 0.96 ?
  C18 H18C . 0.96 ?
  C19 H19A . 0.96 ?
  C19 H19B . 0.96 ?
  C19 H19C . 0.96 ?
  C20 C22 . 1.313(7) y
  C20 C21 . 1.453(9) y
  C21 H21A . 0.97 ?
  C21 H21B . 0.97 ?
  C22 C23 . 1.444(7) y
  C22 H22 . 0.93 ?
  C24 C25 . 1.529(8) ?
  C24 H24 . 0.98 ?
  C25 C26 . 1.486(9) ?
  C25 H25 . 0.98 ?
  C26 C27 . 1.528(9) ?
  C26 H26 . 0.98 ?
  C27 C28 . 1.519(9) ?
  C27 H27 . 0.98 ?
  C28 C29 . 1.515(10) ?
  C28 H28 . 0.98 ?
  C29 H29A . 0.96 ?
  C29 H29B . 0.96 ?
  C29 H29C . 0.96 ?
  C30 H30A . 0.96 ?
  C30 H30B . 0.96 ?
  C30 H30C . 0.96 ?
  C31 H31A . 0.98 ?
  C31 H31B . 0.96 ?
  C32 H32 . 0.98 ?