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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000297.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_2000297
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  1568
_journal_page_last  1570
loop_
_publ_author_name
 'Wawrzak, Z.'
 'Grochulski, P.'
 'Galdecki, Z.'
 'Griffin, J.F.'
 'Strong, P.D.'
 'Duax, W.L.'
_chemical_formula_sum  'C23 H31 O4 Cl1'
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P212121'
_symmetry_space_group_name_Hall  ?
_cell_length_a  13.155(2)
_cell_length_b  13.397(2)
_cell_length_c  12.369(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2179.9(9)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.24
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  872
_exptl_absorpt_coefficient_mu  .205
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 C(1) .6402(4) .0308(4) .7964(4) .069(2)
 C(2) .7109(5) .0808(5) .7164(4) .089(2)
 C(3) .6704(4) .1790(5) .6808(4) .079(2)
 C(4) .6104(3) .2329(3) .7584(3) .0630(10)
 C(5) .6873(2) .1998(2) .8585(3) .0450(10)
 C(6) .5396(3) .2631(2) .9437(3) .0530(10)
 C(7) .4498(3) .2143(3) .9974(4) .0520(10)
 C(8) .4785(2) .1126(2) 1.0437(2) .0390(10)
 C(9) .5214(2) .0468(2) .9529(3) .0390(10)
 C(10) .6150(2) .0943(2) .8952(2) .0430(10)
 C(11) .5408(3) -.0604(3) .9915(4) .0550(10)
 C(12) .4475(3) -.1805(3) -.10458(4) .0560(10)
 C(13) .4090(2) -.0434(2) .11389(3) .0440(10)
 C(14) .3864(2) .0616(2) .10943(3) .0410(10)
 C(15) .3301(3) .1131(3) .11874(4) .0590(10)
 C(16) .2685(3) .0286(3) .12398(3) .0550(10)
 C(17) .3026(2) -.0694(3) .11863(3) .0470(10)
 C(18) .4858(3) -.0416(4) .12326(4) .0660(10)
 C(19) .7080(3) .1014(4) .09710(4) .0610(10)
 C(20) .3048(3) -.1606(4) .12614(3) .0690(10)
 C(21) .3068(7) -.2627(4) .12134(6) .095(2)
 C(22) .1435(3) -.1215(3) .11114(3) .0620(10)
 C(23) .0884(4) -.1361(5) .10084(5) .083(2)
 CL(6A) .50130(10)
  .38440(10)
  .089670(10)
   .0990(10)
 O(3) .6911(4) .2130(4) .05931(3) .137(2)
 O(17A) .2401(2) -.0915(2) .10932(2) .0490(10)
 O(20) .3123(3) -.1497(3) .13579(2) .0940(10)
 O(22) .1108(2) -.1334(3) .12001(2) .0920(10)
 H(1A) .577(4) .015(4) .765(4) .09(2)
 H(1B) .663(3) -.032(4) .815(4) .070(10)
 H(2A) .718(3) .037(4) .655(4) .080(10)
 H(2B) .781(4) .085(4) .754(4) .10(2)
 H(4) .586(3) .306(4) .743(4) .070(10)
 H(6B) .590(3) .273(3) .998(4) .050(10)
 H(7A) .391(3) .207(3) .943(3) .050(10)
 H(7B) .431(3) .251(3) 1.052(4) .060(10)
 H(8B) .529(3) .121(3) 1.092(3) .050(10)
 H(9A) .468(2) .050(2) .904(3) .030(10)
 H(11A) .564(3) -.106(3) .933(3) .060(10)
 H(11B) .600(3) -.058(3) 1.039(3) .060(10)
 H(12A) .394(3) -.109(3) .993(3) .060(10)
 H(12B) .461(3) -.172(3) 1.078(3) .060(10)
 H(14A) .336(3) .048(3) 1.035(3) .040(10)
 H(15A) .287(4) .168(3) 1.166(4) .060(10)
 H(15B) .380(4) .143(4) 1.239(4) .09(2)
 H(16A) .194(3) .040(3) 1.225(3) .040(10)
 H(16B) .283(3) .030(3) 1.318(4) .070(10)
 H(18A) .546(4) -.014(3) 1.210(4) .070(10)
 H(18B) .460(4) -.002(4) 1.289(4) .09(2)
 H(18C) .493(5) -.119(4) 1.255(5) .11(2)
 H(19A) .761(4) .132(3) .0937(4) .070(10)
 H(19B) .692(4) .134(4) 1.042(5) .09(2)
 H(19C) .734(3) .035(3) .979(4) .070(10)
 H(21A) .335(10) -.247(10) 1.133(9) .17(6)
 H(21B) .366(6) -.307(7) 1.253(6) .15(3)
 H(21C) .245(7) -.295(7) 1.208(7) .16(4)
 H(23A) .119(5) -.185(5) .968(5) .12(2)
 H(23B) .012(4) -.154(4) 1.033(5) .10(2)
 H(23C) .091(5) -.075(6) .965(5) .12(2)