#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010448.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_2010448
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  295
_journal_page_last  298
_publ_section_title
;
2'-Carbamate Taxol
;
loop_
_publ_author_name
  'Gao, Q.'
  'Golik, J.'
_chemical_formula_moiety  'C48 H52 N2 O15'
_chemical_formula_sum  'C48 H52 N2 O15'
_chemical_formula_weight  896.943
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
_cell_length_a  19.8740(10)
_cell_length_b  23.935(2)
_cell_length_c  9.4960(10)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  4517.1(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  290
_exptl_crystal_density_diffrn  1.319
_refine_ls_R_factor_obs  0.041
_refine_ls_wR_factor_obs  0.041
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O1 .78890(10)
  .98310(10)
  .9777(3)
  O1' .7941(2) 1.23860(10)
  .8925(4)
  O2 .67470(10)
  .96641(9) .8457(3)
  O2' .68760(10)
  1.31172(9) .9427(3)
  O2'' .6391(2) 1.30940(10)
  .7295(4)
  O4 .59590(10)
  1.04820(10)
  .7083(3)
  O5 .56860(10)
  .95550(10)
  .4752(4)
  O5' .7697(2) 1.16750(10)
  1.2057(4)
  O7 .7497(2) 1.0269(2) .2387(3)
  O9 .85220(10)
  .96920(10)
  .4231(3)
  O10 .91440(10)
  1.06340(10)
  .4877(3)
  O13 .71920(10)
  1.16848(9) .8679(3)
  O21 .71350(10)
  .87790(10)
  .8441(3)
  O41 .6187(2) 1.12050(10)
  .5642(4)
  O101 .88510(10)
  1.07080(10)
  .2605(3)
  N2' .6640(2) 1.39020(10)
  .8360(4)
  N4' .7332(2) 1.25680(10)
  1.1870(4)
  C1' .7378(2) 1.22100(10)
  .9004(4)
  C1 .7772(2) 1.01870(10)
  .8601(3)
  C2' .6775(2) 1.25310(10)
  .9566(4)
  C2 .7311(2) .98390(10)
  .7590(4)
  C2'' .6613(2) 1.3359(2) .8254(4)
  C3 .7035(2) 1.01270(10)
  .6227(4)
  C3' .6708(2) 1.24190(10)
  1.1171(4)
  C4 .6261(2) 1.0096(2) .6081(4)
  C5 .5942(2) 1.0127(2) .4603(5)
  C5' .7799(2) 1.2177(2) 1.2248(4)
  C6 .6385(2) 1.0211(3) .3304(5)
  C7 .7116(2) 1.0345(2) .3662(4)
  C8 .7389(2) .9934(2) .4838(4)
  C9 .8157(2) 1.0035(2) .4777(4)
  C10 .8437(2) 1.06010(10)
  .5221(4)
  C11 .8321(2) 1.07440(10)
  .6743(3)
  C12 .7992(2) 1.12190(10)
  .7058(4)
  C13 .7731(2) 1.12750(10)
  .8551(4)
  C14 .7417(2) 1.07340(10)
  .9086(4)
  C15 .8468(2) 1.03170(10)
  .7908(4)
  C16 .8965(2) 1.0563(2) .9017(5)
  C17 .8822(2) .9771(2) .7441(4)
  C18 .7272(2) .9310(2) .4499(5)
  C19 .7847(2) 1.1689(2) .6061(4)
  C20 .5895(2) .9533(2) .6188(5)
  C21 .6746(2) .91220(10)
  .8880(4)
  C22 .6200(2) .9010(2) .9901(4)
  C23 .5699(2) .9387(2) 1.0202(5)
  C24 .5205(2) .9244(2) 1.1160(6)
  C25 .5217(3) .8746(2) 1.1842(5)
  C26 .5709(3) .8373(2) 1.1545(6)
  C27 .6203(3) .8500(2) 1.0562(6)
  C31' .6116(2) 1.2729(2) 1.1824(5)
  C32' .5521(3) 1.2782(3) 1.1137(7)
  C33' .4972(3) 1.3063(3) 1.1751(8)
  C34' .5040(3) 1.3297(3) 1.3021(7)
  C35' .5625(4) 1.3259(3) 1.3685(8)
  C36' .6178(3) 1.2971(3) 1.3132(6)
  C41 .5947(2) 1.1031(2) .6723(6)
  C42 .5606(2) 1.1358(2) .7851(7)
  C51' .8417(2) 1.2404(2) 1.2939(5)
  C52' .8399(3) 1.2836(2) 1.3891(5)
  C53' .8964(3) 1.3009(2) 1.4573(6)
  C54' .9565(3) 1.2762(2) 1.4284(8)
  C55' .9610(3) 1.2335(2) 1.3287(8)
  C56' .9025(3) 1.2151(2) 1.2626(6)
  C101 .9280(2) 1.0698(2) .3494(4)
  C102 1.0017(2) 1.0760(2) .3228(5)
  H1' .763 .999 1.059
  H2' .637 1.241 .905
  H2 .758 .954 .718
  H3 .715 1.052 .636
  H3' .662 1.203 1.128
  H4' .742 1.296 1.208
  H5 .565 1.044 .440
  H7 .715 1.072 .401
  H7' .790 1.056 .243
  H10 .820 1.089 .471
  H13 .813 1.138 .907
  H21' .647 1.414 .761
  H22' .683 1.408 .917
  H23 .570 .975 .975
  H24 .484 .950 1.134
  H25 .486 .866 1.251
  H26 .572 .802 1.202
  H27 .655 .823 1.037
  H32' .547 1.261 1.021
  H33' .454 1.310 1.127
  H34' .467 1.349 1.347
  H35' .568 1.344 1.464
  H36' .661 1.297 1.365
  H52' .797 1.304 1.412
  H53' .895 1.330 1.527
  H54' .999 1.291 1.467
  H55' 1.007 1.217 1.307
  H56' .906 1.184 1.193
  H61 .620 1.051 .273
  H62 .637 .988 .274
  H141 .739 1.074 1.009
  H142 .695 1.072 .874
  H161 .939 1.064 .860
  H163 .903 1.030 .977
  H171 .925 .985 .700
  H172 .889 .953 .822
  H173 .855 .957 .676
  H181 .746 .908 .525
  H182 .681 .923 .440
  H183 .751 .921 .365
  H191 .804 1.160 .515
  H192 .738 1.173 .595
  H193 .804 1.202 .638
  H201 .553 .953 .687
  H202 .618 .922 .643
  H421 .558 1.175 .765
  H422 .515 1.123 .804
  H423 .584 1.132 .876
  H612 .879 1.090 .940
  H1021 1.011 1.080 .225
  H1022 1.019 1.108 .372
  H1023 1.025 1.043 .356
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
  Ol 0.076(2) 0.0420(10)
  0.0330(10)
  0.0080(10)
  -0.0030(10)
  0.0070(10)
  O1' 0.069(2) 0.0430(10)
  0.085(2) -0.0140(10)
  0.019(2) -0.021(2)
  O2 0.0480(10)
  0.0290(10)
  0.0450(10)
  0.0020(10)
  0.0130(10)
  0.0030(10)
  O2' 0.078(2) 0.0280(10)
  0.0460(10)
  -0.0010(10)
  -0.0090(10)
  -0.0010(10)
  O2'' 0.177(3) 0.071(2) 0.068(2) -0.032(2) -0.055(2) 0.002(2)
  O4 0.0390(10)
  0.0510(10)
  0.063(2) 0.0070(10)
  0.0090(10)
  0.0040(10)
  O5 0.050(2) 0.106(2) 0.072(2) -0.024(2) -0.011(2) -0.013(2)
  O5' 0.099(2) 0.0360(10)
  0.096(2) 0.010(2) -0.016(2) 0.000(2)
  O7 0.064(2) 0.152(3) 0.0260(10)
  -0.025(2) 0.0000(10)
  -0.003(2)
  O9 0.0430(10)
  0.0580(10)
  0.0560(10)
  -0.0020(10)
  0.0070(10)
  -0.0210(10)
  O10 0.0350(10)
  0.0520(10)
  0.0420(10)
  -0.0060(10)
  0.0050(10)
  -0.0050(10)
  O13 0.0580(10)
  0.0270(10)
  0.0460(10)
  -0.0010(10)
  0.0060(10)
  -0.0080(10)
  O21 0.071(2) 0.0330(10)
  0.072(2) 0.0100(10)
  0.013(2) 0.0010(10)
  O41 0.076(2) 0.075(2) 0.111(3) 0.005(2) 0.008(2) 0.040(2)
  O101 0.057(2) 0.099(2) 0.0420(10)
  0.006(2) 0.0070(10)
  0.005(2)
  N2' 0.082(2) 0.042(2) 0.063(2) -0.005(2) -0.015(2) 0.014(2)
  N4' 0.075(2) 0.0340(10)
  0.050(2) 0.005(2) 0.001(2) -0.001(2)
  C1' 0.069(2) 0.033(2) 0.045(2) -0.007(2) 0.004(2) -0.007(2)
  C1 0.051(2) 0.0310(10)
  0.0280(10)
  0.003(2) 0.000(2) 0.0010(10)
  C2' 0.064(2) 0.0260(10)
  0.052(2)  0.000(2)  0.000(2) -0.004(2)
  C2 0.037(2) 0.035(2) 0.036(2) 0.0020(10)
  0.007(2) -0.0040(10)
  C2'' 0.068(2) 0.048(2) 0.048(2) -0.007(2) -0.009(2) 0.004(2)
  C3 0.036(2) 0.039(2) 0.033(2) -0.002(2) 0.002(2) -0.0020(10)
  C3' 0.068(2) 0.030(2) 0.058(2) 0.006(2) 0.012(2) 0.002(2)
  C4 0.033(2) 0.055(2) 0.048(2) 0.001(2) 0.004(2) -0.003(2)
  C5 0.039(2) 0.101(3) 0.062(3) -0.008(2) -0.012(2) 0.007(3)
  C5' 0.083(3) 0.040(2) 0.050(2) 0.007(2) 0.007(2) 0.008(2)
  C6 0.042(2) 0.162(5) 0.047(2) -0.020(3) -0.012(2) 0.008(3)
  C7 0.042(2) 0.106(3) 0.029(2) -0.014(2) -0.004(2) 0.004(2)
  C8 0.036(2) 0.060(2) 0.032(2) -0.008(2) 0.002(2) -0.014(2)
  C9 0.037(2) 0.050(2) 0.031(2) -0.003(2) 0.001(2) -0.009(2)
  C10 0.032(2) 0.044(2) 0.035(2)  0.000(2) 0.003(2) -0.005(2)
  C11 0.035(2) 0.040(2) 0.033(2) -0.007(2)  0.000(2) -0.005(2)
  C12 0.049(2) 0.033(2) 0.032(2) -0.006(2) 0.004(2) -0.003(2)
  C13 0.053(2) 0.034(2) 0.036(2) 0.000(2) 0.003(2) -0.005(2)
  C14 0.066(2) 0.032(2) 0.030(2) 0.002(2) 0.009(2) -0.001(2)
  C15 0.041(2) 0.041(2) 0.037(2) -0.001(2) -0.007(2) -0.003(2)
  C16 0.061(2) 0.065(2) 0.050(2) -0.006(2) -0.020(2) -0.005(2)
  C17 0.045(2) 0.049(2) 0.055(2) 0.009(2) -0.005(2) -0.002(2)
  C18 0.055(2) 0.075(2) 0.066(2) -0.021(2) 0.017(2) -0.035(2)
  C19 0.089(3) 0.039(2) 0.044(2) 0.000(2) 0.014(2) 0.004(2)
  C20 0.044(2) 0.063(2) 0.068(3) -0.013(2) 0.006(2) -0.009(2)
  C21 0.050(2) 0.029(2) 0.049(2) -0.001(2) -0.001(2) 0.002(2)
  C22 0.051(2) 0.039(2) 0.045(2) -0.005(2) 0.002(2) 0.007(2)
  C23 0.058(2) 0.051(2) 0.058(2) -0.002(2) 0.009(2) 0.010(2)
  C24 0.060(3) 0.081(3) 0.080(3) -0.004(3) 0.024(2) 0.009(3)
  C25 0.084(3) 0.087(3) 0.073(3) -0.011(3) 0.027(3) 0.027(3)
  C26 0.118(4) 0.075(3) 0.100(3) -0.007(3) 0.025(4) 0.050(3)
  C27 0.091(3) 0.052(2) 0.091(3) 0.010(3) 0.016(3) 0.032(2)
  C31' 0.078(3) 0.046(2) 0.075(3) 0.013(2) 0.026(3) 0.006(2)
  C32' 0.084(3) 0.116(4) 0.107(4) 0.031(3) 0.008(4) -0.029(4)
  C33' 0.094(4) 0.139(5) 0.152(6) 0.055(3) 0.017(5) 0.006(6)
  C34' 0.127(4) 0.106(4) 0.134(5) 0.041(3) 0.068(4) 0.001(4)
  C35' 0.150(5) 0.166(6) 0.126(5) 0.028(5) 0.070(4) -0.052(4)
  C36' 0.105(4) 0.160(5) 0.083(4) 0.040(4) 0.020(3) -0.041(4)
  C41 0.042(2) 0.053(2) 0.100(4) 0.006(2) -0.004(3) 0.005(3)
  C42 0.059(3) 0.062(3) 0.145(5) 0.013(2) 0.008(3) -0.017(3)
  C51' 0.085(3) 0.045(2) 0.058(2) -0.002(2) -0.007(3) 0.016(2)
  C52' 0.117(4) 0.048(2) 0.068(3) 0.003(3) -0.027(3) 0.006(2)
  C53' 0.150(5) 0.061(3) 0.097(4) -0.009(3) -0.055(4) 0.012(3)
  C54' 0.136(5) 0.080(3) 0.137(5) -0.024(4) -0.054(4) 0.024(4)
  CSS' 0.088(4) 0.080(3) 0.156(6) -0.007(3) -0.016(4) 0.026(4)
  C56' 0.089(3) 0.063(3) 0.096(4) 0.004(3) -0.005(4) 0.008(3)
  C101 0.047(2) 0.051(2) 0.050(2) -0.001(2) 0.013(2) -0.003(2)
  C102 0.050(2) 0.080(3) 0.082(3) -0.011(2) 0.023(3) -0.006(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 . . 1.424(4) yes
  O1' C1' . . 1.196(5) yes
  O2 C2 . . 1.452(4) yes
  O2 C21 . . 1.358(4) yes
  O2' C2' . . 1.424(4) yes
  O2' C2'' . . 1.360(5) yes
  O2" C2'' . . 1.195(5) yes
  O4 C4 . . 1.455(5) yes
  O4 C41 . . 1.359(5) yes
  O5 C5 . . 1.467(6) yes
  O5 C20 . . 1.427(6) yes
  O5' C5' . . 1.232(5) yes
  O7 C7 . . 1.440(5) yes
  O9 C9 . . 1.212(4) yes
  O10 C10 . . 1.443(4) yes
  O10 C101 . . 1.350(5) yes
  O13 C1' . . 1.347(4) yes
  O13 C13 . . 1.458(4) yes
  O21 C21 . . 1.202(4) yes
  O41 C41 . . 1.206(6) yes
  O101 C101 . . 1.199(5) yes
  N2' C2'' . . 1.303(5) yes
  C11 C15 . . 1.535(5) yes
  C12 C19 . . 1.498(5) yes
  C15 C16 . . 1.559(6) yes
  C41 C42 . . 1.490(8) yes
  C101 C102 . . 1.495(6) yes
  C22 C23 . . 1.373(6) no
  C22 C27 . . 1.373(6) no
  C23 C24 . . 1.382(6) no
  C24 C25 . . 1.356(7) no
  C25 C26 . . 1.353(8) no
  C26 C27 . . 1.388(8) no
  C31' C32' . . 1.356(8) no
  N4' C3' . . 1.450(5) yes
  N4' C5' . . 1.366(5) yes
  C1' C2' . . 1.521(6) yes
  C1 C2 . . 1.567(5) yes
  C1 C14 . . 1.557(5) yes
  C1 C15 . . 1.564(5) yes
  C2' C3' . . 1.553(6) yes
  C2 C3 . . 1.565(5) yes
  C3 C4 . . 1.547(5) yes
  C3 C8 . . 1.564(5) yes
  C3' C31' . . 1.523(6) yes
  C4 C5 . . 1.542(6) yes
  C4 C20 . . 1.534(6) yes
  C5 C6 . . 1.528(6) yes
  C5' C51' . . 1.494(6) yes
  C6 C7 . . 1.526(6) yes
  C7 C8 . . 1.585(6) yes
  C8 C9 . . 1.547(5) yes
  C8 C18 . . 1.546(6) yes
  C9 C10 . . 1.524(5) yes
  C10 C11 . . 1.503(5) yes
  C11 C12 . . 1.345(5) yes
  C12 C13 . . 1.515(5) yes
  C13 C14 . . 1.524(5) yes
  C15 C17 . . 1.548(5) yes
  C21 C22 . . 1.481(5) yes
  C31' C36' . . 1.376(8) no
  C32' C33' . . 1.408(9) no
  C33' C34' . . 1.340(10)
  no
  C34' C35' . . 1.320(10)
  no
  C35' C36' . . 1.400(10)
  no
  C51' C52' . . 1.373(6) no
  C51' C56' . . 1.384(7) no
  C52' C53' . . 1.360(8) no
  C53' C54' . . 1.361(9) no
  C54' C55' . . 1.396(9) no
  C55' C56' . . 1.392(8) no
_cod_database_code 2010448