#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000401.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_2000401
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  2247
_journal_page_last  2249
loop_
_publ_author_name
 'Grochulski, P.'
 'Wawrzak, Z.'
 'Galdecki, Z.'
 'Duax, W.L.'
 'Strong, P.D.'
_chemical_formula_moiety  'C27 H40 O7'
_chemical_formula_sum  'C27 H40 O7'
_chemical_formula_weight  476.61
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2y1'
_cell_length_a  17.440(5)
_cell_length_b  13.2670(10)
_cell_length_c  12.168(2)
_cell_angle_alpha  90.
_cell_angle_beta  110.49(8)
_cell_angle_gamma  90.
_cell_volume  2637.3(9)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.20
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1032
_exptl_absorpt_coefficient_mu  0.704
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.5418
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 C1 .85860(10)
    .9334(2) .2951(2) .050(10)
 C2 .80680(10)
    1.0290(2) .2624(2) .050(10)
 C3 .84440(10)
    1.0990(2) .1972(2) .050(10)
 C4 .93260(10)
    1.1245(2) .2690(2) .050(10)
 C5 .98490(10)
    1.0286(2) .3059(2) .050(10)
 C6 1.07370(10)
     1.0517(2) .3778(2) .050(10)
 C7 1.08390(10)
     1.0947(2) .4976(2) .050(10)
 C8 1.04870(10)
     1.0229(2) .5658(2) .040(10)
 C9 .95930(10)
    .9916(2) .49480(10)
          .040(10)
 C10 .94900(10)
     .9507(2) .3704(2) .040(10)
 C11 .92720(10)
     .9197(2) .5679(2) .050(10)
 C12 .93140(10)
     .9656(2) .6858(2) .050(10)
 C13 1.01920(10)
      .9994(2) .75690(10)
         .040(10)
 C14 1.04920(10)
      1.0709 .68010(10)
          .040(10)
 C15 1.12900(10)
      1.1148(2) .7661(2) .050(10)
 C16 1.10890(10)
      1.1309(2) .8793(2) .060(10)
 C17 1.03020(10)
      1.0706(2) .8644(2) .050(10)
 C18 1.0751(2) .9072(2) .7999(2) .060(10)
 C19 .9930(2) .8493(2) .3776(2) .060(10)
 C20 1.0332(2) 1.0117(2) .9741(2) .060(10)
 C21 .9542(2) .9685(3) .9782(2) .080(10)
 C22 .7369(2) 1.2009(3) .0747(3) .070(10)
 C23 .6992(2) 1.3041(3) .0604(4) .090(10)
 C24 1.17550(10)
      1.1015(3) .3012(2) .060(10)
 C25 1.1993(2) 1.1816(3) .2330(2) .080(10)
 C26 .9461(2) 1.1996(3) .9042(2) .070(10)
 C27 .8699(2) 1.2586(4) .8500(4) .100(10)
 O3A .80070(10)
     1.1949(2) .1727(2) .070(10)
 O6A 1.10420(10)
      1.1235(2) .31330(10)
          .060(10)
 O17A .95840(10)
      1.1362(2) .82620(10)
          .060(10)
 O20 1.0975(2) .9940(2) 1.0506(2) .080(10)
 O22 .7100(2) 1.1316(3) .0096(3) .130(10)
 O24 1.21460(10)
      1.0283(3) .3409(3) .120(10)
 O26 .9916(2) 1.2058(3) 1.0048(2) .090(10)
 C1' .49710(10)
     .5617(2) .8304(2) .060(10)
 C2' .41630(10)
     .6196(2) .7786(2) .060(10)
 C3' .43060(10)
     .7140(2) .7186(2) .060(10)
 C4' .49770(10)
     .7801(2) .8005(2) .050(10)
 C5' .57730(10)
     .7203(2) .8553(2) .050(10)
 C6' .64500(10)
     .7849(2) .9393(2) .050(10)
 C7' .62940(10)
     .8139(2) 1.0498(2) .060(10)
 C8' .61480(10)
     .7206(2) 1.1144(2) .050(10)
 C9' .54720(10)
     .6528(2) 1.0303(2) .050(10)
 C10' .56650(10)
      .6231(2) .9189(2) .050(10)
 C11' .5266(2) .5630(2) 1.0947(2) .060(10)
 C12' .5030(2) .5959(2) 1.2000(2) .060(10)
 C13' .57060(10)
      .6601(2) 1.2849(2) .050(10)
 C14' .58900(10)
      .7504(2) 1.2174(2) .050(10)
 C15' .6460(2) .8171(3) 1.3151(2) .070(10)
 C16' .6135(2) .8037(3) 1.4171(2) .070(10)
 C17' .54950(10)
      .7186(2) 1.3826(2) .060(10)
 C18' .6468(2) .5946(3) 1.3461(2) .070(10)
 C19' .6435(2) .5574(2) .9496(2) .070(10)
 C20' .5491(2) .6506(3) 1.4852(2) .070(10)
 C21' .4773(3) .5799(3) 1.4631(3) .080(10)
 C22' .2988(2) .7500(4) .5784(3) .090(10)
 C23' .2276(2) .8214(6) .5498(5) .140(10)
 C24' .7250(2) .9122(3) .8929(3) .070(10)
 C25' .7212(2) .9935(4) .8053(4) .090(10)
 C26' .4331(2) .8129(2) 1.3895(2) .070(10)
 C27' .3540(2) .8567(4) 1.3158(4) .100(10)
 O3A' .35690(10)
      .7760(2) .6811(2) .070(10)
 O6A' .65140(10)
      .8743(2) .8737(2) .070(10)
 O17A' .46830(10)
       .7601(2) 1.32430(10)
           .060(10)
 O20' .6041(2) .6503(3) 1.5772(2) .100(10)
 O22' .3040(2) .6819(4) .5178(2) .110(10)
 O24' .78570(10)
      .8851(3) .9730(3) .100(10)
 O26' .4648(2) .8229(2) 1.4944(2) .080(10)