data_2011693
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  64
_journal_page_last  65
_publ_section_title
;
10-Deacetyl baccatin III dimethyl sulfoxide disolvate
;
loop_
_publ_author_name
  'Harper, James K.'
  'Dalley, N. Kent'
  'Mulgrew, Anna E.'
  'West, F. G.'
  'Grant, David M.'
_chemical_formula_moiety  'C29 H36 O10 , 2C2 H6 OS'
_chemical_formula_sum  'C33 H48 O12 S2'
_chemical_formula_weight  700.83
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  9.3677(10)
_cell_length_b  21.991(4)
_cell_length_c  9.4564(11)
_cell_angle_alpha  90
_cell_angle_beta  115.827(9)
_cell_angle_gamma  90
_cell_volume  1753.5(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.327
_refine_ls_R_factor_obs  .0556
_refine_ls_wR_factor_obs  .136
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_group
_atom_site_type_symbol
  C1  .6310(5)  .2074(2)  .5046(5)  .0420(10) Uani d . 1 . C
  O1  .5923(5)  .2701(2)  .4835(4)  .0581(9) Uani d . 1 . O
  H1  .5023  .2801  .3993  .09(2) Uiso d R 1 . H
  C2  .7822(5)  .2068(2)  .6661(5)  .0347(8) Uani d . 1 . C
  H2A  .8618  .2339  .6587  .042 Uiso calc R 1 . H
  O2  .7249(4)  .23420(13)  .7725(3)  .0387(7) Uani d . 1 . O
  C3  .8626(4)  .1447(2)  .7354(4)  .0314(8) Uani d . 1 . C
  H3A  .7856  .1133  .6758  .038 Uiso calc R 1 . H
  C4  .8916(5)  .1369(2)  .9088(4)  .0348(8) Uani d . 1 . C
  O4  .7408(3)  .12433(13)  .9117(3)  .0371(6) Uani d . 1 . O
  C5 1.0229(5)  .0948(2) 1.0202(5)  .0471(11) Uani d . 1 . C
  H5A  .9803  .0662 1.0714  .057 Uiso calc R 1 . H
  O5 1.1002(4)  .1457(2) 1.1240(4)  .0643(10) Uani d . 1 . O
  C6 1.1288(6)  .0620(3)  .9601(5)  .0535(12) Uani d . 1 . C
  H6A 1.2332  .0804 1.0068  .064 Uiso calc R 1 . H
  H6B 1.1402  .0199  .9942  .064 Uiso calc R 1 . H
  C7 1.0658(5)  .0635(2)  .7829(5)  .0433(10) Uani d . 1 . C
  H7A  .9714  .0377  .7367  .052 Uiso calc R 1 . H
  O7 1.1837(4)  .0394(2)  .7427(4)  .0619(10) Uani d . 1 . O
  H7 1.1403  .0066  .6698  .08(2) Uiso d R 1 . H
  C8 1.0189(5)  .1297(2)  .7176(5)  .0388(9) Uani d . 1 . C
  C9  .9992(5)  .1232(2)  .5467(5)  .0450(10) Uani d . 1 . C
  O9 1.1078(4)  .1388(2)  .5158(4)  .0676(11) Uani d . 1 . O
  C10  .8591(5)  .0907(2)  .4185(5)  .0429(10) Uani d . 1 . C
  H10A  .8631  .0482  .4510  .052 Uiso calc R 1 . H
  O10  .8759(5)  .0910(2)  .2762(4)  .0622(10) Uani d . 1 . O
  H10  .9607  .0996  .2975  .05(2) Uiso d R 1 . H
  C11  .7007(5)  .1159(2)  .3961(5)  .0438(11) Uani d . 1 . C
  C12  .5939(5)  .0800(2)  .4142(5)  .0483(11) Uani d . 1 . C
  C13  .4516(6)  .1086(2)  .4266(6)  .0569(14) Uani d . 1 . C
  H13A  .3673  .1149  .3203  .068 Uiso calc R 1 . H
  O13  .3946(5)  .0683(2)  .5089(7)  .091(2) Uani d . 1 . O
  H13  .3211  .0887  .5442  .11(3) Uiso d R 1 . H
  C14  .4945(6)  .1707(2)  .5119(6)  .0494(11) Uani d . 1 . C
  H14A  .4002  .1959  .4693  .059 Uiso calc R 1 . H
  H14B  .5206  .1637  .6217  .059 Uiso calc R 1 . H
  C15  .6696(6)  .1842(2)  .3691(5)  .0486(11) Uani d . 1 . C
  C16  .8019(3)  .22277(13)  .3618(3)  .067(2) Uani d . 1 . C
  H16A  .7692  .26455  .3445  .1 Uiso calc R 1 . H
  H16B  .8239  .20881  .2771  .1 Uiso calc R 1 . H
  H16C  .8958  .21917  .4591  .1 Uiso calc R 1 . H
  C17  .5242(3)  .19368(13)  .2076(3)  .080(2) Uani d R 1 . C
  H17A  .4361  .17047  .2044  .121 Uiso d R 1 . H
  H17B  .5504  .18042  .1250  .121 Uiso d R 1 . H
  H17C  .4965  .23602  .1938  .121 Uiso d R 1 . H
  C18  .6025(3)  .01178(13)  .4276(3)  .0646(15) Uani d R 1 . C
  H18A  .5121  -.00314  .4397  .097 Uiso d R 1 . H
  H18B  .6978  .00023  .5173  .097 Uiso d R 1 . H
  H18C  .6030  -.00526  .3343  .097 Uiso d R 1 . H
  C19 1.1542(3)  .17542(13)  .8013(3)  .0541(12) Uani d R 1 . C
  H19A 1.1700  .18065  .9079  .081 Uiso d R 1 . H
  H19B 1.1271  .21380  .7477  .081 Uiso d R 1 . H
  H19C 1.2500  .16032  .8004  .081 Uiso d R 1 . H
  C20  .9747(6)  .1869(2) 1.0293(5)  .0461(10) Uani d . 1 . C
  H20A 1.0110  .2205  .9870  .055 Uiso calc R 1 . H
  H20B  .9128  .2015 1.0819  .055 Uiso calc R 1 . H
  C21  .7596(6)  .2922(2)  .8122(5)  .0428(10) Uani d . 1 . C
  O21  .8668(5)  .3194(2)  .8025(5)  .0641(10) Uani d . 1 . O
  C22  .6525(6)  .3203(2)  .8732(5)  .0474(11) Uani d . 1 . C
  C23  .5216(7)  .2909(2)  .8711(6)  .0570(12) Uani d . 1 . C
  H23A  .4975  .2515  .8320  .068 Uiso calc R 1 . H
  C24  .4271(8)  .3200(3)  .9268(8)  .073(2) Uani d . 1 . C
  H24A  .3369  .3005  .9221  .088 Uiso calc R 1 . H
  C25  .4636(9)  .3772(3)  .9893(9)  .081(2) Uani d . 1 . C
  H25A  .4001  .3961 1.0291  .097 Uiso calc R 1 . H
  C26  .5931(10)  .4060(4)  .9927(12)  .107(3) Uani d . 1 . C
  H26A  .6176  .4451 1.0339  .129 Uiso calc R 1 . H
  C27  .6877(9)  .3781(3)  .9358(10)  .086(2) Uani d . 1 . C
  H27A  .7766  .3982  .9394  .103 Uiso calc R 1 . H
  C28  .6907(6)  .0657(2)  .8873(6)  .0517(12) Uani d . 1 . C
  O28  .7560(5)  .0266(2)  .8496(5)  .0654(10) Uani d . 1 . O
  C29  .5482(8)  .0587(3)  .9171(9)  .078(2) Uani d . 1 . C
  H29A  .5208  .0974  .9455  .118 Uiso calc R 1 . H
  H29B  .5706  .0303 1.0011  .118 Uiso calc R 1 . H
  H29C  .4612  .0440  .8237  .118 Uiso calc R 1 . H
  S1A 1.0904(2)  -.09297(7)  .4551(2)  .0761(5) Uani d . 1 . S
  O1A 1.0423(7)  -.0562(3)  .5601(7)  .103(2) Uani d . 1 . O
  C1A 1.2993(10)  -.0881(4)  .5339(12)  .106(3) Uani d . 1 . C
  H1AA 1.3463  -.1119  .6281  .159 Uiso calc R 1 . H
  H1AB 1.3315  -.0464  .5577  .159 Uiso calc R 1 . H
  H1AC 1.3336  -.1032  .4585  .159 Uiso calc R 1 . H
  C2A 1.0527(17)  -.0463(5)  .2950(13)  .143(4) Uani d . 1 . C
  H2AA  .9402  -.0426  .2332  .215 Uiso calc R 1 . H
  H2AB 1.0996  -.0636  .2319  .215 Uiso calc R 1 . H
  H2AC 1.0974  -.0068  .3311  .215 Uiso calc R 1 . H
  S1B  .1547(3)  .31854(11)  .2668(3)  .0750(11) Uani d P  .653(7) . S
  O1B  .2802(10)  .2893(5)  .2377(9)  .086(2) Uani d P  .653(7) . O
  C1B  .149(4)  .3937(10)  .216(4)  .183(15) Uani d P  .653(7) . C
  C2B  .233(2)  .3291(12)  .4790(17)  .153(9) Uani d P  .653(7) . C
  S1C  .2544(8)  .3565(3)  .3366(8)  .100(3) Uiso d P  .347(7) . S
  O1C  .334(2)  .3179(9)  .262(2)  .087(5) Uiso d P  .347(7) . O
  C1C  .150(3)  .2998(11)  .403(3)  .085(6) Uiso d P  .347(7) . C
  C2C  .106(4)  .3978(19)  .206(4)  .094(9) Uiso d P  .347(7) . 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
  C1  .051(2)  .035(2)  .038(2)  .013(2)  .018(2)  -.001(2)
  O1  .083(3)  .039(2)  .052(2)  .020(2)  .030(2)  .0108(15)
  C2  .044(2)  .030(2)  .036(2)  .001(2)  .022(2)  -.003(2)
  O2  .054(2)  .0308(14)  .040(2)  .0014(13)  .0279(14)  -.0034(12)
  C3  .027(2)  .036(2)  .029(2)  -.001(2)  .0108(15)  -.005(2)
  C4  .034(2)  .041(2)  .032(2)  -.001(2)  .016(2)  -.001(2)
  O4  .0374(14)  .038(2)  .0418(15)  .0007(12)  .0227(12)  .0027(12)
  C5  .039(2)  .062(3)  .033(2)  .008(2)  .009(2)  .005(2)
  O5  .050(2)  .085(3)  .037(2)  .008(2)  -.0010(14)  -.012(2)
  C6  .041(2)  .068(3)  .044(2)  .020(2)  .013(2)  .006(2)
  C7  .031(2)  .053(3)  .045(2)  .007(2)  .016(2)  -.004(2)
  O7  .042(2)  .079(3)  .066(2)  .016(2)  .024(2)  -.013(2)
  C8  .035(2)  .048(2)  .035(2)  -.002(2)  .017(2)  -.009(2)
  C9  .048(2)  .050(3)  .043(2)  .009(2)  .027(2)  .004(2)
  O9  .066(2)  .093(3)  .064(2)  -.003(2)  .047(2)  -.003(2)
  C10  .054(3)  .043(2)  .034(2)  .012(2)  .021(2)  -.003(2)
  O10  .075(3)  .078(3)  .042(2)  .012(2)  .033(2)  -.007(2)
  C11  .049(2)  .049(3)  .025(2)  .016(2)  .007(2)  -.005(2)
  C12  .042(2)  .049(3)  .043(2)  .004(2)  .008(2)  -.012(2)
  C13  .037(2)  .056(3)  .059(3)  .005(2)  .003(2)  -.017(2)
  O13  .071(3)  .062(3)  .165(5)  -.016(2)  .073(3)  -.029(3)
  C14  .043(2)  .048(3)  .051(3)  .011(2)  .015(2)  -.003(2)
  C15  .064(3)  .048(3)  .032(2)  .012(2)  .020(2)  .004(2)
  C16  .103(4)  .053(3)  .067(3)  .017(3)  .058(3)  .011(3)
  C17  .107(5)  .080(4)  .035(3)  .041(4)  .013(3)  .007(3)
  C18  .061(3)  .044(3)  .086(4)  -.002(2)  .029(3)  -.021(3)
  C19  .041(2)  .068(3)  .059(3)  -.014(2)  .027(2)  -.013(2)
  C20  .052(3)  .052(3)  .033(2)  -.005(2)  .017(2)  -.010(2)
  C21  .058(3)  .034(2)  .041(2)  .000(2)  .026(2)  -.002(2)
  O21  .085(3)  .043(2)  .088(3)  -.021(2)  .059(2)  -.016(2)
  C22  .066(3)  .036(2)  .046(2)  .002(2)  .030(2)  -.004(2)
  C23  .070(3)  .041(2)  .068(3)  -.002(2)  .038(3)  -.009(2)
  C24  .074(4)  .070(4)  .092(4)  .002(3)  .052(3)  -.007(3)
  C25  .101(5)  .068(4)  .103(5)  .020(4)  .071(4)  -.009(4)
  C26  .132(7)  .065(4)  .167(8)  -.022(4)  .104(6)  -.062(5)
  C27  .105(5)  .051(3)  .138(6)  -.021(3)  .088(5)  -.039(4)
  C28  .045(2)  .049(3)  .060(3)  -.005(2)  .022(2)  .003(2)
  O28  .070(2)  .041(2)  .095(3)  .003(2)  .044(2)  -.006(2)
  C29  .067(3)  .068(4)  .120(5)  -.021(3)  .059(4)  -.005(4)
  S1A  .0987(11)  .0532(8)  .0962(11)  -.0088(8)  .0609(10)  -.0188(8)
  O1A  .121(4)  .096(4)  .131(5)  -.022(3)  .090(4)  -.039(3)
  C1A  .100(5)  .083(5)  .152(8)  -.005(4)  .070(6)  -.031(5)
  C2A  .217(12)  .106(7)  .131(8)  .065(8)  .099(9)  .022(6)
  S1B  .0575(14)  .0519(14)  .100(2)  .0060(11)  .0199(12)  -.0068(12)
  O1B  .075(5)  .082(5)  .081(5)  .030(5)  .015(4)  -.014(4)
  C1B  .26(3)  .082(11)  .31(3)  .104(15)  .22(3)  .071(14)
  C2B  .116(11)  .26(3)  .073(8)  .075(15)  .028(8)  -.009(12)
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 O1 . 1.417(5) ?
  C1 C14 . 1.539(7) y
  C1 C15 . 1.561(6) y
  C1 C2 . 1.566(6) y
  C2 O2 . 1.460(5) ?
  C2 C3 . 1.561(6) y
  O2 C21 . 1.330(5) ?
  C3 C4 . 1.551(5) y
  C3 C8 . 1.579(5) y
  C4 O4 . 1.452(5) ?
  C4 C20 . 1.529(6) y
  C4 C5 . 1.532(6) ?
  O4 C28 . 1.357(6) ?
  C5 O5 . 1.456(6) y
  C5 C6 . 1.523(7) y
  O5 C20 . 1.444(6) y
  C6 C7 . 1.515(7) y
  C7 O7 . 1.418(5) ?
  C7 C8 . 1.567(7) y
  C8 C19 . 1.540(5) ?
  C8 C9 . 1.551(6) y
  C9 O9 . 1.223(6) ?
  C9 C10 . 1.522(7) y
  C10 O10 . 1.421(5) ?
  C10 C11 . 1.509(6) y
  C11 C12 . 1.343(7) y
  C11 C15 . 1.530(7) y
  C12 C18 . 1.505(6) ?
  C12 C13 . 1.524(7) y
  C13 O13 . 1.428(8) ?
  C13 C14 . 1.548(7) y
  C15 C16 . 1.528(6) ?
  C15 C17 . 1.555(5) ?
  C21 O21 . 1.205(6) ?
  C21 C22 . 1.492(6) ?
  C22 C23 . 1.379(7) ?
  C22 C27 . 1.380(7) ?
  C23 C24 . 1.369(8) ?
  C24 C25 . 1.368(10) ?
  C25 C26 . 1.358(10) ?
  C26 C27 . 1.366(9) ?
  C28 O28 . 1.196(6) ?
  C28 C29 . 1.487(7) ?
  S1A O1A . 1.494(5) ?
  S1A C2A . 1.734(11) ?
  S1A C1A . 1.768(8) ?
  S1B S1C . 1.212(7) n
  S1B C1C . 1.38(3) n
  S1B O1B . 1.468(8) ?
  S1B O1C . 1.70(2) n
  S1B C1B . 1.72(2) ?
  S1B C2B . 1.83(2) ?
  S1B C2C . 1.83(4) n
  O1B O1C .  .78(2) n
  O1B S1C . 1.822(11) n
  C1B S1C . 1.40(3) n
  C2B C1C . 1.02(3) n
  C2B S1C . 1.57(2) n
  S1C O1C . 1.49(2) ?
  S1C C2C . 1.67(4) ?
  S1C C1C . 1.86(3) ?