#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007796.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_2007796
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  1672
_journal_page_last  1673
_publ_section_title
;
12,12-Ethylenedioxy-8\a,9\a-epoxypodocarpan-19-oic Acid
;
loop_
_publ_author_name
  'Cambie, Richard C.'
  'Mitchell, Lorna H.'
  'Rickard, Clifton E. F.'
  'Rutledge, P. Stewart'
_chemical_formula_moiety  'C19 H28 O5'
_chemical_formula_sum  'C19 H28 O5'
_chemical_formula_weight  336.41
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
_symmetry_space_group_name_Hall  'P 2y1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  10.8912(6)
_cell_length_b  7.4907(4)
_cell_length_c  11.2879(6)
_cell_angle_alpha  90.00
_cell_angle_beta  111.2140(10)
_cell_angle_gamma  90.00
_cell_volume  858.49(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.301
_diffrn_ambient_temperature  203(2)
_refine_ls_R_factor_obs  0.048
_refine_ls_wR_factor_obs  0.125
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 0.08291(13) 0.4423(2) 0.54378(13) 0.0253(3) Uani d . 1 . . O
  O2 0.20330(16) 0.0211(2) 0.80780(14) 0.0337(4) Uani d . 1 . . O
  O3 0.38704(13) 0.1738(2) 0.82311(13) 0.0256(3) Uani d . 1 . . O
  O4 0.41255(16) 0.6259(3) 0.26365(16) 0.0411(5) Uani d . 1 . . O
  H4 0.4837 0.6096 0.2540 0.049 Uiso calc R 1 . . H
  O5 0.35573(16) 0.3841(2) 0.14286(16) 0.0383(4) Uani d . 1 . . O
  C1 0.1198(2) 0.1947(3) 0.33652(18) 0.0258(4) Uani d . 1 . . C
  H1A 0.1378 0.0756 0.3749 0.031 Uiso calc R 1 . . H
  H1B 0.0310 0.2296 0.3305 0.031 Uiso calc R 1 . . H
  C2 0.1252(2) 0.1873(3) 0.20297(19) 0.0292(4) Uani d . 1 . . C
  H2A 0.2119 0.1441 0.2080 0.035 Uiso calc R 1 . . H
  H2B 0.0586 0.1035 0.1505 0.035 Uiso calc R 1 . . H
  C3 0.1004(2) 0.3710(3) 0.14164(18) 0.0273(4) Uani d . 1 . . C
  H3A 0.0099 0.4068 0.1285 0.033 Uiso calc R 1 . . H
  H3B 0.1080 0.3629 0.0579 0.033 Uiso calc R 1 . . H
  C4 0.19468(18) 0.5168(3) 0.21910(17) 0.0216(4) Uani d . 1 . . C
  C5 0.19547(17) 0.5155(3) 0.35809(17) 0.0191(4) Uani d . 1 . . C
  H5A 0.1047 0.5480 0.3501 0.023 Uiso calc R 1 . . H
  C6 0.2846(2) 0.6553(3) 0.44817(18) 0.0258(4) Uani d . 1 . . C
  H6A 0.3765 0.6163 0.4750 0.031 Uiso calc R 1 . . H
  H6B 0.2765 0.7690 0.4030 0.031 Uiso calc R 1 . . H
  C7 0.2476(2) 0.6825(3) 0.56538(19) 0.0280(4) Uani d . 1 . . C
  H7A 0.3217 0.7395 0.6321 0.034 Uiso calc R 1 . . H
  H7B 0.1724 0.7641 0.5434 0.034 Uiso calc R 1 . . H
  C8 0.21283(18) 0.5116(3) 0.61764(18) 0.0223(4) Uani d . 1 . . C
  C9 0.19783(17) 0.3398(3) 0.54960(16) 0.0200(4) Uani d . 1 . . C
  C10 0.22063(18) 0.3285(3) 0.42275(17) 0.0188(3) Uani d . 1 . . C
  C11 0.2065(2) 0.1642(3) 0.62006(18) 0.0231(4) Uani d . 1 . . C
  H11A 0.2704 0.0873 0.6021 0.028 Uiso calc R 1 . . H
  H11B 0.1206 0.1050 0.5856 0.028 Uiso calc R 1 . . H
  C12 0.24576(19) 0.1787(3) 0.76366(19) 0.0246(4) Uani d . 1 . . C
  C13 0.1929(2) 0.3461(3) 0.80458(18) 0.0277(4) Uani d . 1 . . C
  H13A 0.0964 0.3441 0.7693 0.033 Uiso calc R 1 . . H
  H13B 0.2211 0.3483 0.8974 0.033 Uiso calc R 1 . . H
  C14 0.2421(2) 0.5124(3) 0.75948(19) 0.0281(4) Uani d . 1 . . C
  H14A 0.3374 0.5224 0.8045 0.034 Uiso calc R 1 . . H
  H14B 0.2007 0.6174 0.7811 0.034 Uiso calc R 1 . . H
  C15 0.2903(3) -0.0057(4) 0.9352(2) 0.0433(6) Uani d . 1 . . C
  H15A 0.3081 -0.1331 0.9528 0.052 Uiso calc R 1 . . H
  H15B 0.2524 0.0427 0.9951 0.052 Uiso calc R 1 . . H
  C16 0.4159(2) 0.0936(3) 0.94627(19) 0.0316(5) Uani d . 1 . . C
  H16A 0.4366 0.1851 1.0127 0.038 Uiso calc R 1 . . H
  H16B 0.4904 0.0111 0.9661 0.038 Uiso calc R 1 . . H
  C17 0.3624(2) 0.2614(3) 0.45106(19) 0.0251(4) Uani d . 1 . . C
  H17A 0.3688 0.1369 0.4763 0.038 Uiso calc R 1 . . H
  H17B 0.4234 0.3317 0.5193 0.038 Uiso calc R 1 . . H
  H17C 0.3843 0.2733 0.3754 0.038 Uiso calc R 1 . . H
  C18 0.1416(2) 0.6971(3) 0.1558(2) 0.0328(5) Uani d . 1 . . C
  H18A 0.1357 0.6947 0.0679 0.049 Uiso calc R 1 . . H
  H18B 0.2009 0.7920 0.2006 0.049 Uiso calc R 1 . . H
  H18C 0.0550 0.7183 0.1588 0.049 Uiso calc R 1 . . H
  C19 0.32900(19) 0.4964(3) 0.20566(17) 0.0240(4) Uani d . 1 . . C
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 0.0206(7) 0.0259(7) 0.0304(7) 0.0041(6) 0.0104(5) -0.0013(6)
  O2 0.0399(9) 0.0304(9) 0.0331(8) -0.0081(7) 0.0161(6) 0.0064(7)
  O3 0.0253(7) 0.0251(8) 0.0274(7) 0.0028(6) 0.0107(5) 0.0027(6)
  O4 0.0326(8) 0.0483(11) 0.0512(10) -0.0190(8) 0.0257(7) -0.0234(8)
  O5 0.0392(8) 0.0348(10) 0.0512(10) -0.0047(8) 0.0289(7) -0.0131(8)
  C1 0.0305(10) 0.0191(10) 0.0275(9) -0.0074(8) 0.0101(8) -0.0035(8)
  C2 0.0357(11) 0.0215(10) 0.0287(10) -0.0073(9) 0.0097(8) -0.0064(8)
  C3 0.0256(9) 0.0315(12) 0.0230(9) -0.0058(9) 0.0065(7) 0.0004(8)
  C4 0.0229(9) 0.0188(9) 0.0238(9) 0.0028(8) 0.0094(7) 0.0017(8)
  C5 0.0190(8) 0.0141(8) 0.0253(9) -0.0004(7) 0.0093(6) -0.0018(7)
  C6 0.0323(10) 0.0166(10) 0.0311(10) -0.0066(8) 0.0144(8) -0.0037(8)
  C7 0.0399(11) 0.0137(9) 0.0319(10) -0.0005(9) 0.0150(8) -0.0043(8)
  C8 0.0238(9) 0.0182(9) 0.0261(9) 0.0027(8) 0.0106(7) -0.0013(8)
  C9 0.0200(8) 0.0164(9) 0.0238(8) 0.0003(7) 0.0082(6) -0.0003(7)
  C10 0.0210(8) 0.0130(8) 0.0228(8) -0.0011(7) 0.0083(6) -0.0021(7)
  C11 0.0272(9) 0.0164(10) 0.0269(9) -0.0025(8) 0.0111(7) -0.0005(8)
  C12 0.0245(9) 0.0235(10) 0.0289(10) -0.0003(8) 0.0134(7) 0.0032(8)
  C13 0.0295(10) 0.0322(11) 0.0255(9) 0.0066(9) 0.0149(7) 0.0012(9)
  C14 0.0346(11) 0.0242(10) 0.0267(10) 0.0049(9) 0.0124(8) -0.0038(9)
  C15 0.0606(17) 0.0392(14) 0.0301(11) -0.0066(12) 0.0165(11) 0.0084(11)
  C16 0.0385(12) 0.0329(12) 0.0241(9) 0.0105(10) 0.0120(8) 0.0031(9)
  C17 0.0271(10) 0.0220(10) 0.0276(9) 0.0066(8) 0.0116(8) 0.0029(8)
  C18 0.0412(12) 0.0256(11) 0.0343(11) 0.0092(10) 0.0168(9) 0.0094(9)
  C19 0.0256(10) 0.0247(10) 0.0235(9) -0.0038(8) 0.0109(7) -0.0009(8)
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 C9 . 1.450(2) y
  O1 C8 . 1.453(2) y
  O2 C12 . 1.422(3) ?
  O2 C15 . 1.422(3) ?
  O3 C12 . 1.439(2) ?
  O3 C16 . 1.441(2) ?
  O4 C19 . 1.329(3) ?
  O5 C19 . 1.202(3) ?
  C1 C2 . 1.531(3) ?
  C1 C10 . 1.544(3) ?
  C2 C3 . 1.520(3) ?
  C3 C4 . 1.537(3) ?
  C4 C19 . 1.532(2) ?
  C4 C18 . 1.540(3) ?
  C4 C5 . 1.566(2) ?
  C5 C6 . 1.535(3) ?
  C5 C10 . 1.557(3) ?
  C6 C7 . 1.529(3) ?
  C7 C8 . 1.514(3) y
  C8 C9 . 1.477(3) y
  C8 C14 . 1.515(3) y
  C9 C11 . 1.522(3) y
  C9 C10 . 1.542(2) y
  C10 C17 . 1.544(3) ?
  C11 C12 . 1.523(3) ?
  C12 C13 . 1.520(3) ?
  C13 C14 . 1.515(3) ?
  C15 C16 . 1.522(4) ?