#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008289.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_2008289
loop_
_publ_author_name
'Chattopadhyay, Sunil K.'
'Sarkhel, Sanjay'
'Kulshrestha, Manish'
'Maulik, Prakas R.'
_publ_section_title
;
A C-14 oxygenated taxoid from the heartwood of Taxus wallichiana
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C31 H46 O8'
_chemical_formula_sum            'C31 H46 O8'
_chemical_formula_weight         546.68
_chemical_melting_point          .107E-105
_chemical_name_common            'C14-oxygenated taxoid'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.789(7)
_cell_length_b                   12.754(3)
_cell_length_c                   24.586(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3070(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.183
_refine_ls_R_factor_obs          0.0665
_refine_ls_wR_factor_obs         0.1886
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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 0.041(3) 0.063(4) 0.054(4) 0.000(3) -0.007(3) -0.003(3)
C2 0.039(3) 0.065(4) 0.045(3) 0.001(3) 0.004(3) 0.008(3)
C3 0.047(3) 0.060(4) 0.054(4) 0.002(3) 0.008(3) -0.002(3)
C4 0.053(4) 0.066(4) 0.066(4) 0.015(4) 0.004(3) 0.001(4)
C5 0.065(5) 0.054(4) 0.109(6) 0.009(4) 0.005(4) -0.004(4)
C6 0.083(6) 0.071(5) 0.088(6) -0.001(5) 0.006(5) -0.025(4)
C7 0.076(5) 0.086(5) 0.053(4) -0.007(5) 0.003(4) -0.017(4)
C8 0.045(3) 0.070(4) 0.053(4) 0.004(3) -0.001(3) 0.000(3)
C9 0.069(4) 0.086(5) 0.045(4) -0.001(4) -0.003(3) 0.001(4)
C10 0.064(4) 0.070(4) 0.064(4) 0.008(4) -0.012(3) -0.005(4)
C11 0.036(3) 0.073(4) 0.057(4) 0.009(3) -0.005(3) -0.004(3)
C12 0.034(3) 0.069(4) 0.065(4) 0.002(3) 0.008(3) -0.010(4)
C13 0.043(3) 0.072(4) 0.059(4) -0.010(3) 0.008(3) -0.002(3)
C14 0.051(4) 0.054(3) 0.045(3) -0.001(3) -0.003(3) -0.005(3)
C15 0.055(4) 0.064(4) 0.062(4) 0.008(3) -0.008(3) -0.004(4)
C16 0.054(4) 0.067(5) 0.105(6) -0.004(4) 0.009(4) -0.007(5)
C17 0.048(4) 0.110(7) 0.165(10) -0.006(5) -0.008(5) -0.023(7)
C18 0.059(5) 0.077(5) 0.108(6) 0.011(4) -0.003(5) -0.008(5)
C19 0.103(8) 0.128(8) 0.120(8) 0.034(7) 0.017(7) 0.060(7)
C20 0.117(9) 0.169(11) 0.151(10) 0.020(9) 0.056(8) 0.076(9)
C21 0.082(5) 0.088(5) 0.067(4) -0.006(5) 0.018(4) 0.001(4)
C22 0.098(9) 0.112(8) 0.085(7) 0.041(7) -0.026(6) -0.021(6)
C23 0.170(12) 0.141(10) 0.134(9) 0.070(10) -0.073(9) -0.017(8)
C24 0.044(4) 0.084(5) 0.085(5) -0.011(4) 0.002(4) -0.013(4)
C25 0.098(6) 0.076(5) 0.057(4) -0.034(5) -0.011(4) 0.010(4)
C26 0.188(11) 0.089(6) 0.048(4) -0.052(7) 0.012(6) -0.005(4)
C27 0.40(3) 0.166(13) 0.077(8) -0.118(18) -0.077(13) 0.034(8)
C28 0.233(18) 0.139(10) 0.167(13) -0.059(12) 0.125(14) -0.053(10)
C29 0.165(14) 0.219(18) 0.23(2) -0.062(15) -0.106(15) 0.010(15)
C30 0.049(4) 0.081(5) 0.088(5) 0.015(4) 0.004(4) -0.011(4)
C31 0.074(5) 0.071(4) 0.076(5) 0.003(4) -0.012(4) 0.011(4)
O1 0.035(2) 0.065(3) 0.071(3) -0.007(2) 0.000(2) 0.001(2)
O2 0.079(4) 0.094(4) 0.174(7) -0.025(4) 0.009(5) 0.031(5)
O3 0.077(3) 0.072(3) 0.095(4) 0.002(3) 0.028(3) 0.018(3)
O4 0.205(12) 0.318(17) 0.312(17) 0.161(13) 0.142(12) 0.224(15)
O5 0.084(4) 0.100(4) 0.073(3) 0.024(3) -0.031(3) 0.005(3)
O6 0.074(5) 0.187(9) 0.128(6) 0.035(6) -0.022(4) 0.008(6)
O7 0.075(3) 0.066(3) 0.048(2) -0.013(2) 0.001(2) -0.006(2)
O8 0.119(5) 0.095(5) 0.067(3) -0.013(4) -0.020(3) 0.020(3)
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
C1 1.0435(6) 0.4206(5) 0.0764(3) 0.053(2) Uani d . 1 . C
H1 0.9937(6) 0.3636(5) 0.0585(3) 0.063 Uiso calc R 1 . H
C2 0.9418(6) 0.4726(5) 0.1170(2) 0.050(2) Uani d . 1 . C
H2 0.9323(6) 0.4264(5) 0.1486(2) 0.060 Uiso calc R 1 . H
C3 0.9830(7) 0.5844(5) 0.1377(3) 0.054(2) Uani d . 1 . C
H3 1.0661(7) 0.6014(5) 0.1173(3) 0.064 Uiso calc R 1 . H
C4 0.8901(7) 0.6753(5) 0.1276(3) 0.062(2) Uani d . 1 . C
C5 0.9638(8) 0.7772(6) 0.1328(4) 0.076(2) Uani d . 1 . C
H5 0.9004(8) 0.8348(6) 0.1253(4) 0.091 Uiso calc R 1 . H
C6 1.0197(9) 0.7887(6) 0.1899(3) 0.081(2) Uani d . 1 . C
H6A 1.0787(9) 0.8498(6) 0.1913(3) 0.097 Uiso calc R 1 . H
H6B 0.9444(9) 0.8004(6) 0.2148(3) 0.097 Uiso calc R 1 . H
C7 1.1014(9) 0.6909(6) 0.2087(3) 0.072(2) Uani d . 1 . C
H7A 1.1884(9) 0.6901(6) 0.1898(3) 0.086 Uiso calc R 1 . H
H7B 1.1204(9) 0.6975(6) 0.2472(3) 0.086 Uiso calc R 1 . H
C8 1.0291(6) 0.5859(6) 0.1988(3) 0.056(2) Uani d . 1 . C
C9 1.1252(8) 0.4979(6) 0.2175(3) 0.067(2) Uani d . 1 . C
H9A 1.0742(8) 0.4328(6) 0.2158(3) 0.080 Uiso calc R 1 . H
H9B 1.1461(8) 0.5104(6) 0.2555(3) 0.080 Uiso calc R 1 . H
C10 1.2619(8) 0.4798(6) 0.1878(3) 0.066(2) Uani d . 1 . C
H10 1.3191(8) 0.5418(6) 0.1938(3) 0.079 Uiso calc R 1 . H
C11 1.2516(6) 0.4626(6) 0.1278(3) 0.055(2) Uani d . 1 . C
C12 1.2880(6) 0.5372(5) 0.0933(3) 0.056(2) Uani d . 1 . C
C13 1.2317(6) 0.5420(6) 0.0367(3) 0.058(2) Uani d . 1 . C
H13A 1.2309(6) 0.6144(6) 0.0246(3) 0.070 Uiso calc R 1 . H
H13B 1.2915(6) 0.5031(6) 0.0125(3) 0.070 Uiso calc R 1 . H
C14 1.0847(7) 0.4967(5) 0.0322(2) 0.0502(15) Uani d . 1 . C
H14 1.0196(7) 0.5550(5) 0.0319(2) 0.060 Uiso calc R 1 . H
C15 1.1677(7) 0.3701(5) 0.1046(3) 0.060(2) Uani d . 1 . C
C16 0.7333(8) 0.3900(7) 0.0944(4) 0.075(2) Uani d . 1 . C
C17 0.6102(9) 0.3948(8) 0.0596(5) 0.108(3) Uani d . 1 . C
H17A 0.633(2) 0.428(5) 0.0258(13) 0.162 Uiso calc R 1 . H
H17B 0.540(3) 0.434(5) 0.0778(14) 0.162 Uiso calc R 1 . H
H17C 0.578(5) 0.3251(9) 0.053(3) 0.162 Uiso calc R 1 . H
C18 0.7563(8) 0.6782(7) 0.1226(3) 0.081(2) Uani d . 1 . C
H18A 0.7056(8) 0.6167(7) 0.1254(3) 0.098 Uiso calc R 1 . H
H18B 0.7124(8) 0.7417(7) 0.1163(3) 0.098 Uiso calc R 1 . H
C19 1.0863(13) 0.8561(10) 0.0582(5) 0.117(4) Uani d . 1 . C
C20 1.2058(13) 0.8496(11) 0.0232(5) 0.146(5) Uani d . 1 . C
H20A 1.195(5) 0.793(5) -0.002(3) 0.218 Uiso calc R 1 . H
H20B 1.286(2) 0.838(8) 0.0450(6) 0.218 Uiso calc R 1 . H
H20C 1.216(6) 0.914(3) 0.004(3) 0.218 Uiso calc R 1 . H
C21 0.9046(9) 0.5748(7) 0.2365(3) 0.079(2) Uani d . 1 . C
H21A 0.851(3) 0.516(3) 0.2253(15) 0.119 Uiso calc R 1 . H
H21B 0.850(3) 0.637(2) 0.2345(19) 0.119 Uiso calc R 1 . H
H21C 0.9352(9) 0.565(5) 0.2732(5) 0.119 Uiso calc R 1 . H
C22 1.4628(13) 0.3895(9) 0.2165(4) 0.098(3) Uani d . 1 . C
C23 1.5161(15) 0.2925(10) 0.2429(5) 0.148(5) Uani d . 1 . C
H23A 1.444(3) 0.259(5) 0.263(4) 0.222 Uiso calc R 1 . H
H23B 1.588(8) 0.3106(14) 0.268(4) 0.222 Uiso calc R 1 . H
H23C 1.551(11) 0.246(4) 0.2156(7) 0.222 Uiso calc R 1 . H
C24 1.3809(7) 0.6283(6) 0.1060(3) 0.071(2) Uani d . 1 . C
H24A 1.3271(8) 0.6872(15) 0.118(2) 0.107 Uiso calc R 1 . H
H24B 1.432(4) 0.647(3) 0.0740(7) 0.107 Uiso calc R 1 . H
H24C 1.443(4) 0.6089(16) 0.1345(16) 0.107 Uiso calc R 1 . H
C25 1.0704(10) 0.5011(7) -0.0644(3) 0.077(2) Uani d . 1 . C
C26 1.0856(14) 0.4352(8) -0.1151(3) 0.108(4) Uani d . 1 . C
H26 1.0496(14) 0.3645(8) -0.1088(3) 0.130 Uiso calc R 1 . H
C27 1.024(3) 0.4805(13) -0.1618(5) 0.214(11) Uani d . 1 . C
H27A 1.056(3) 0.5518(13) -0.1669(5) 0.257 Uiso calc R 1 . H
H27B 1.047(3) 0.4402(13) -0.1940(5) 0.257 Uiso calc R 1 . H
C28 1.2443(18) 0.4303(11) -0.1281(6) 0.180(8) Uani d . 1 . C
H28A 1.261(3) 0.376(8) -0.154(4) 0.269 Uiso calc R 1 . H
H28B 1.294(2) 0.415(11) -0.0953(13) 0.269 Uiso calc R 1 . H
H28C 1.274(3) 0.497(4) -0.142(5) 0.269 Uiso calc R 1 . H
C29 0.8675(18) 0.4791(16) -0.1520(8) 0.206(9) Uani d . 1 . C
H29A 0.8208(18) 0.478(13) -0.1863(8) 0.309 Uiso calc R 1 . H
H29B 0.841(3) 0.541(7) -0.132(6) 0.309 Uiso calc R 1 . H
H29C 0.843(3) 0.418(7) -0.132(6) 0.309 Uiso calc R 1 . H
C30 1.2533(7) 0.3080(6) 0.0627(3) 0.073(2) Uani d . 1 . C
H30A 1.334(3) 0.281(4) 0.0801(6) 0.109 Uiso calc R 1 . H
H30B 1.280(5) 0.3536(12) 0.0335(12) 0.109 Uiso calc R 1 . H
H30C 1.200(2) 0.251(3) 0.0486(17) 0.109 Uiso calc R 1 . H
C31 1.1215(8) 0.2839(6) 0.1446(3) 0.074(2) Uani d . 1 . C
H31A 1.1985(14) 0.261(3) 0.1655(16) 0.110 Uiso calc R 1 . H
H31B 1.084(5) 0.226(2) 0.1245(3) 0.110 Uiso calc R 1 . H
H31C 1.053(4) 0.3116(14) 0.1686(15) 0.110 Uiso calc R 1 . H
O1 0.8128(4) 0.4749(3) 0.0886(2) 0.0569(11) Uani d . 1 . O
O2 0.7638(7) 0.3179(5) 0.1223(3) 0.116(2) Uani d . 1 . O
O3 1.0779(6) 0.7821(4) 0.0946(2) 0.081(2) Uani d . 1 . O
O4 1.0082(15) 0.9254(13) 0.0602(6) 0.278(11) Uani d . 1 . O
O5 1.3262(6) 0.3920(4) 0.2155(2) 0.086(2) Uani d . 1 . O
O6 1.5303(8) 0.4593(9) 0.1991(4) 0.130(3) Uani d . 1 . O
O7 1.0755(5) 0.4412(4) -0.0200(2) 0.0630(13) Uani d . 1 . O
O8 1.0658(7) 0.5933(5) -0.0632(2) 0.094(2) Uani d . 1 . O
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 C15 . 1.541(9) ?
C1 C14 . 1.512(9) ?
C1 C2 . 1.557(9) ?
C1 H1 . 0.98 ?
C2 O1 . 1.443(7) ?
C2 C3 . 1.567(10) ?
C2 H2 . 0.98 ?
C3 C4 . 1.495(9) ?
C3 C8 . 1.567(9) ?
C3 H3 . 0.98 ?
C4 C18 . 1.316(10) ?
C4 C5 . 1.492(11) ?
C5 O3 . 1.462(9) ?
C5 C6 . 1.513(12) ?
C5 H5 . 0.98 ?
C6 C7 . 1.552(11) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C7 C8 . 1.535(10) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 C9 . 1.535(10) ?
C8 C21 . 1.538(10) ?
C9 C10 . 1.541(10) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C10 O5 . 1.454(8) ?
C10 C11 . 1.497(10) ?
C10 H10 . 0.98 ?
C11 C12 . 1.323(9) ?
C11 C15 . 1.546(10) ?
C12 C24 . 1.508(9) ?
C12 C13 . 1.499(10) ?
C13 C14 . 1.554(9) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C14 O7 . 1.469(7) ?
C14 H14 . 0.98 ?
C15 C31 . 1.542(10) ?
C15 C30 . 1.547(10) ?
C16 O2 . 1.186(10) ?
C16 O1 . 1.341(9) ?
C16 C17 . 1.479(14) ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C18 H18A . 0.93 ?
C18 H18B . 0.93 ?
C19 O4 . 1.170(14) ?
C19 O3 . 1.303(11) ?
C19 C20 . 1.45(2) ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
C22 O6 . 1.189(13) ?
C22 O5 . 1.338(13) ?
C22 C23 . 1.491(15) ?
C23 H23A . 0.96 ?
C23 H23B . 0.96 ?
C23 H23C . 0.96 ?
C24 H24A . 0.96 ?
C24 H24B . 0.96 ?
C24 H24C . 0.96 ?
C25 O8 . 1.177(9) ?
C25 O7 . 1.332(9) ?
C25 C26 . 1.511(12) ?
C26 C27 . 1.42(2) ?
C26 C28 . 1.59(2) ?
C26 H26 . 0.98 ?
C27 C29 . 1.55(3) ?
C27 H27A . 0.97 ?
C27 H27B . 0.97 ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
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 . 0.96 ?
C31 H31B . 0.96 ?
C31 H31C . 0.96 ?