#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010189.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_2010189
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1823
_journal_page_last  1825
_publ_section_title
;
Dimethyl 1-(4-Acetoxy-3,5-dimethoxyphenyl)-4,7,9-trimethoxy-
 8-oxospiro[4.5]deca-6,9-diene-trans-2,3-dicarboxylate Acetone Solvate
;
loop_
_publ_author_name
  'Pajunen, Aarne'
  'Brunow, G\"osta'
  'Set\"al\"a, Harri'
_chemical_formula_sum  'C30 H38 O13'
_chemical_formula_structural  'C27 H32 O12 , C3 H6 O1'
_chemical_formula_weight  606.60
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.278(4)
_cell_length_b  11.635(8)
_cell_length_c  15.812(4)
_cell_angle_alpha  76.46(5)
_cell_angle_beta  78.46(4)
_cell_angle_gamma  72.77(5)
_cell_volume  1569.2(13)
_cell_formula_units_Z  2
_cell_measurement_temperature  297(2)
_exptl_crystal_density_diffrn  1.284
_diffrn_ambient_temperature  297(2)
_refine_ls_R_factor_obs  0.0955
_refine_ls_wR_factor_obs  0.2855
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1 0.2533(5) 0.9300(4) 0.0330(3) 0.1050(10)
  Uani d . 1 . O
  O2 0.1696(5) 1.1526(4) 0.0566(3) 0.132(2) Uani d . 1 . O
  O3 -0.0779(5) 1.2518(3) 0.1565(3) 0.1080(10)
  Uani d . 1 . O
  O4 -0.3795(5) 0.9656(4) 0.2080(3) 0.1080(10)
  Uani d . 1 . O
  O5 -0.0562(8) 0.6266(5) 0.1288(3) 0.139(2) Uani d . 1 . O
  O6 -0.3023(7) 0.6555(5) 0.1340(3) 0.142(2) Uani d . 1 . O
  O7 -0.1521(5) 0.6721(3) 0.4421(2) 0.1000(10)
  Uani d . 1 . O
  O8 -0.1544(4) 0.5417(3) 0.3607(2) 0.0900(10)
  Uani d . 1 . O
  O9 0.4415(4) 0.6574(3) 0.3716(3) 0.0990(10)
  Uani d . 1 . O
  O10 0.4303(3) 0.8538(3) 0.4346(2) 0.0810(10)
  Uani d . 1 . O
  O11 0.3170(5) 0.7896(5) 0.5678(3) 0.122(2) Uani d . 1 . O
  O12 0.1876(4) 1.0441(3) 0.4299(3) 0.0970(10)
  Uani d . 1 . O
  C1 0.0365(6) 0.8862(4) 0.1341(3) 0.0800(10)
  Uani d . 1 . C
  H1A 0.0666(6) 0.8023(4) 0.1268(3) 0.080 Uiso d R 1 . H
  C2 0.1229(6) 0.9594(5) 0.0896(3) 0.0840(10)
  Uani d . 1 . C
  C3 0.0864(7) 1.0877(5) 0.0974(4) 0.093(2) Uani d . 1 . C
  C4 -0.0542(6) 1.1328(4) 0.1557(3) 0.0810(10)
  Uani d . 1 . C
  C5 -0.1411(6) 1.0592(4) 0.1987(3) 0.0790(10)
  Uani d . 1 . C
  H5A -0.2327(6) 1.0944(4) 0.2346(3) 0.080 Uiso d R 1 . H
  C6 -0.1042(5) 0.9273(4) 0.1964(3) 0.0740(10)
  Uani d . 1 . C
  C7 -0.2390(6) 0.8906(5) 0.1746(3) 0.084(2) Uani d . 1 . C
  H7A -0.2317(6) 0.8958(5) 0.1125(3) 0.080 Uiso d R 1 . H
  C8 -0.2230(6) 0.7548(5) 0.2229(3) 0.0860(10)
  Uani d . 1 . C
  H8A -0.3184(6) 0.7485(5) 0.2582(3) 0.080 Uiso d R 1 . H
  C9 -0.1009(6) 0.7242(4) 0.2839(3) 0.0750(10)
  Uani d . 1 . C
  H9A -0.0066(6) 0.6807(4) 0.2546(3) 0.080 Uiso d R 1 . H
  C10 -0.0833(5) 0.8475(4) 0.2916(3) 0.0730(10)
  Uani d . 1 . C
  H10A -0.1701(5) 0.8809(4) 0.3314(3) 0.080 Uiso d R 1 . H
  C11 0.0575(5) 0.8468(4) 0.3263(3) 0.0690(10)
  Uani d . 1 . C
  C12 0.1868(6) 0.7504(4) 0.3279(3) 0.0750(10)
  Uani d . 1 . C
  H12A 0.1914(6) 0.6827(4) 0.3016(3) 0.080 Uiso d R 1 . H
  C13 0.3106(6) 0.7514(4) 0.3641(3) 0.0760(10)
  Uani d . 1 . C
  C14 0.3069(5) 0.8504(4) 0.3991(3) 0.0720(10)
  Uani d . 1 . C
  C15 0.1783(6) 0.9501(4) 0.3947(3) 0.0750(10)
  Uani d . 1 . C
  C16 0.0558(5) 0.9467(4) 0.3602(3) 0.0740(10)
  Uani d . 1 . C
  H16A -0.0339(5) 1.0141(4) 0.3603(3) 0.080 Uiso d R 1 . H
  C17 0.3075(8) 0.8069(7) 0.0260(4) 0.126(2) Uani d . 1 . C
  H17A 0.3999(8) 0.7969(7) -0.0149(4) 0.080 Uiso d R 1 . H
  H17B 0.3278(8) 0.7565(7) 0.0820(4) 0.080 Uiso d R 1 . H
  H17C 0.2327(8) 0.7832(7) 0.0048(4) 0.080 Uiso d R 1 . H
  C18 -0.2082(10) 1.3030(6) 0.2155(5) 0.139(3) Uani d . 1 . C
  H18A -0.2125(10) 1.3874(6) 0.2120(5) 0.080 Uiso d R 1 . H
  H18B -0.2988(10) 1.2978(6) 0.1978(5) 0.080 Uiso d R 1 . H
  H18C -0.2011(10) 1.2600(6) 0.2749(5) 0.080 Uiso d R 1 . H
  C19 -0.5053(7) 0.9575(7) 0.1748(5) 0.131(2) Uani d . 1 . C
  H19A -0.5991(7) 1.0081(7) 0.1992(5) 0.080 Uiso d R 1 . H
  H19B -0.4895(7) 0.9838(7) 0.1122(5) 0.080 Uiso d R 1 . H
  H19C -0.5103(7) 0.8738(7) 0.1883(5) 0.080 Uiso d R 1 . H
  C20 -0.1904(13) 0.6716(6) 0.1586(5) 0.120(2) Uani d . 1 . C
  C21A -0.056(3)  0.570(2)  0.0679(17) 0.200(10)
  Uiso d P 0.432(15) A C
  H21A 0.051(3)  0.539(2)  0.0492(17) 0.080 Uiso d PR 0.432(15) A H
  H21B -0.102(3)  0.503(2)  0.0892(17) 0.080 Uiso d PR 0.432(15) A H
  H21C -0.104(3)  0.623(2)  0.0192(17) 0.080 Uiso d PR 0.432(15) A H
  C21B -0.2641(15) 0.5952(12) 0.0570(8) 0.136(6) Uiso d P 0.568(15) B C
  H21D -0.3581(15) 0.5885(12) 0.0444(8) 0.080 Uiso d PR 0.568(15) B H
  H21E -0.2170(15) 0.6423(12) 0.0067(8) 0.080 Uiso d PR 0.568(15) B H
  H21F -0.1969(15) 0.5148(12) 0.0703(8) 0.080 Uiso d PR 0.568(15) B H
  C22 -0.1385(5) 0.6454(4) 0.3721(3) 0.0760(10)
  Uani d . 1 . C
  C23 -0.1899(7) 0.4577(5) 0.4407(4) 0.109(2) Uani d . 1 . C
  H23A -0.1998(7) 0.3823(5) 0.4308(4) 0.080 Uiso d R 1 . H
  H23B -0.1102(7) 0.4406(5) 0.4758(4) 0.080 Uiso d R 1 . H
  H23C -0.2843(7) 0.4998(5) 0.4708(4) 0.080 Uiso d R 1 . H
  C24 0.4578(7) 0.5557(5) 0.3325(5) 0.115(2) Uani d . 1 . C
  H24A 0.5539(7) 0.4976(5) 0.3416(5) 0.080 Uiso d R 1 . H
  H24B 0.3768(7) 0.5171(5) 0.3574(5) 0.080 Uiso d R 1 . H
  H24C 0.4549(7) 0.5845(5) 0.2706(5) 0.080 Uiso d R 1 . H
  C25 0.4219(6) 0.8216(5) 0.5235(4) 0.0860(10)
  Uani d . 1 . C
  C26 0.5541(6) 0.8336(6) 0.5542(4) 0.108(2) Uani d . 1 . C
  H26A 0.5419(6) 0.8127(6) 0.6172(4) 0.080 Uiso d R 1 . H
  H26B 0.6445(6) 0.7789(6) 0.5303(4) 0.080 Uiso d R 1 . H
  H26C 0.5630(6) 0.9162(6) 0.5358(4) 0.080 Uiso d R 1 . H
  C27 0.0709(7) 1.1524(5) 0.4191(4) 0.095(2) Uani d . 1 . C
  H27A 0.0895(7) 1.2116(5) 0.4461(4) 0.080 Uiso d R 1 . H
  H27B 0.0669(7) 1.1846(5) 0.3577(4) 0.080 Uiso d R 1 . H
  H27C -0.0244(7) 1.1351(5) 0.4465(4) 0.080 Uiso d R 1 . H
  O13 0.365(3)  0.455(2)  0.1414(18) 0.45(2) Uiso d . 1 . O
  C28 0.191(3)  0.3986(19) 0.2362(15) 0.310(10)
  Uiso d . 1 . C
  C29 0.315(5)  0.418(4)  0.180(3)  0.39(2) Uiso d . 1 . C
  C30 0.344(2)  0.251(2)  0.1982(14) 0.340(10)
  Uiso 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 0.126(3) 0.085(3) 0.093(3) -0.032(2) 0.005(2) -0.004(2)
  O2 0.149(4) 0.099(3) 0.144(4) -0.072(3) 0.028(3) -0.008(3)
  O3 0.148(3) 0.071(2) 0.105(3) -0.047(2) 0.005(2) -0.010(2)
  O4 0.090(3) 0.110(3) 0.129(3) -0.038(2) -0.017(2) -0.014(2)
  O5 0.186(5) 0.146(4) 0.110(4) -0.061(4) -0.022(3) -0.047(3)
  O6 0.198(5) 0.135(4) 0.138(4) -0.085(4) -0.063(3) -0.025(3)
  O7 0.150(3) 0.089(2) 0.073(2) -0.065(2) -0.012(2) -0.002(2)
  O8 0.119(3) 0.069(2) 0.087(2) -0.043(2) -0.010(2) -0.002(2)
  O9 0.091(3) 0.087(2) 0.128(3) -0.022(2) -0.015(2) -0.044(2)
  O10 0.073(2) 0.089(2) 0.095(2) -0.038(2) -0.006(2) -0.027(2)
  O11 0.123(3) 0.167(4) 0.096(3) -0.084(3) -0.023(2) 0.003(3)
  O12 0.090(2) 0.082(2) 0.139(3) -0.023(2) -0.026(2) -0.050(2)
  C1 0.113(4) 0.067(3) 0.068(3) -0.041(3) -0.018(3) -0.003(2)
  C2 0.094(4) 0.087(4) 0.066(3) -0.036(3) 0.001(3) -0.002(2)
  C3 0.120(4) 0.077(3) 0.085(3) -0.049(3) -0.007(3) 0.001(3)
  C4 0.107(4) 0.069(3) 0.071(3) -0.039(3) -0.008(3) -0.006(2)
  C5 0.102(4) 0.072(3) 0.069(3) -0.039(3) -0.013(2) -0.006(2)
  C6 0.089(3) 0.072(3) 0.066(3) -0.038(2) -0.007(2) -0.002(2)
  C7 0.109(4) 0.084(3) 0.073(3) -0.053(3) -0.021(3) 0.002(2)
  C8 0.106(4) 0.090(3) 0.080(3) -0.057(3) -0.020(3) -0.002(3)
  C9 0.098(3) 0.072(3) 0.068(3) -0.045(3) -0.019(2) -0.003(2)
  C10 0.084(3) 0.071(3) 0.070(3) -0.038(2) -0.004(2) -0.009(2)
  C11 0.084(3) 0.067(3) 0.060(3) -0.034(3) -0.001(2) -0.013(2)
  C12 0.100(4) 0.069(3) 0.070(3) -0.044(3) 0.003(2) -0.025(2)
  C13 0.079(3) 0.071(3) 0.085(3) -0.033(3) -0.003(2) -0.020(2)
  C14 0.076(3) 0.080(3) 0.070(3) -0.039(3) 0.003(2) -0.020(2)
  C15 0.083(3) 0.073(3) 0.080(3) -0.038(3) -0.002(2) -0.019(2)
  C16 0.081(3) 0.066(3) 0.080(3) -0.035(2) -0.005(2) -0.012(2)
  C17 0.126(5) 0.126(6) 0.101(4) -0.028(4) 0.015(4) -0.006(4)
  C18 0.206(8) 0.079(4) 0.125(5) -0.046(5) -0.006(5) -0.011(4)
  C19 0.089(4) 0.143(6) 0.163(6) -0.053(4) -0.027(4) 0.002(5)
  C20 0.192(8) 0.087(4) 0.106(5) -0.073(5) -0.054(5) 0.010(4)
  C22 0.094(3) 0.070(3) 0.073(3) -0.040(3) -0.018(2) -0.003(2)
  C23 0.134(5) 0.074(3) 0.118(4) -0.047(3) -0.017(4) 0.010(3)
  C24 0.103(4) 0.097(4) 0.156(6) -0.026(3) -0.014(4) -0.050(4)
  C25 0.095(4) 0.078(3) 0.097(4) -0.039(3) -0.020(3) -0.019(3)
  C26 0.101(4) 0.107(4) 0.131(5) -0.030(3) -0.038(4) -0.026(4)
  C27 0.108(4) 0.084(4) 0.108(4) -0.045(3) -0.002(3) -0.030(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
  O1 C2 . 1.359(6) yes
  O1 C17 . 1.393(7) yes
  O2 C3 . 1.225(6) yes
  O3 C4 . 1.339(6) yes
  O3 C18 . 1.439(7) yes
  O4 C19 . 1.409(7) yes
  O4 C7 . 1.416(6) yes
  O5 C20 . 1.242(9) yes
  O5 C21A . 1.29(2) yes
  O6 C20 . 1.255(8) yes
  O6 C21B . 1.477(12) yes
  O7 C22 . 1.191(5) yes
  O8 C22 . 1.315(5) yes
  O8 C23 . 1.452(6) yes
  O9 C13 . 1.376(6) yes
  O9 C24 . 1.415(6) yes
  O10 C25 . 1.360(6) yes
  O10 C14 . 1.386(5) yes
  O11 C25 . 1.181(6) yes
  O12 C15 . 1.369(5) yes
  O12 C27 . 1.398(6) yes
  C1 C2 . 1.327(6) yes
  C1 C6 . 1.497(7) yes
  C2 C3 . 1.459(7) yes
  C3 C4 . 1.472(7) yes
  C4 C5 . 1.328(6) yes
  C5 C6 . 1.478(6) yes
  C6 C7 . 1.556(6) yes
  C6 C10 . 1.587(6) yes
  C7 C8 . 1.562(7) yes
  C8 C20 . 1.492(9) yes
  C8 C9 . 1.542(7) yes
  C9 C22 . 1.518(6) yes
  C9 C10 . 1.527(6) yes
  C10 C11 . 1.512(6) yes
  C11 C12 . 1.378(6) ?
  C11 C16 . 1.385(6) ?
  C12 C13 . 1.387(7) ?
  C13 C14 . 1.379(6) ?
  C14 C15 . 1.396(7) ?
  C15 C16 . 1.369(7) ?
  C25 C26 . 1.460(7) ?
  O13 C29 . 0.81(5) ?
  C28 C29 . 1.35(4) ?
  C29 C30 . 1.85(4) ?