#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009083.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_2009083
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1870
_journal_page_last  1873
_publ_section_title
;
  The 17-spiro lactide of cortienic acid: a probe for studying the
  active sites of steroidal receptors
;
loop_
_publ_author_name
  "Asilo\'e J. Mora"
  "Belkis M. Ram\'irez"
  'Gerzon Delgado'
  'Roy Little'
_chemical_formula_moiety  'C23 H30 O6 '
_chemical_formula_sum  'C23 H30 O6 '
_chemical_formula_weight  402.49
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  25.869(8)
_cell_length_b  12.494(4)
_cell_length_c  6.198(2)
_cell_angle_alpha  90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma  90.00000
_cell_volume  2003.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.334
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_type_symbol
  O1 1.0235(2) .2164(3) .6621(7) .0700(10)
  Uani O
  O2 .89770(10)
  .6232(3) .1255(5) .0420(10)
  Uani O
  O3 .74670(10)
  .9354(3) .3008(6) .0580(10)
  Uani O
  O4 .81800(10)
  1.0143(2) .4010(6) .0530(10)
  Uani O
  O5 .8842(2) .9774(3) .9019(8) .0800(10)
  Uani O
  O6 .82820(10)
  .8722(2) .7466(5) .0380(10)
  Uani O
  C1 .9784(2) .4647(4) .4247(9) .0440(10)
  Uani C
  C2 1.0084(2) .3598(4) .4196(10) .0540(10)
  Uani C
  C3 .9942(2) .2878(4) .6030(8) .0460(10)
  Uani C
  C4 .9426(2) .3000(4) .6931(7) .0410(10)
  Uani C
  C5 .9075(2) .3674(3) .6138(7) .0330(10)
  Uani C
  C6 .8513(2) .3593(3) .6790(8) .0380(10)
  Uani C
  C7 .8262(2) .4672(3) .7225(7) .0350(10)
  Uani C
  C8 .83520(10)
  .5478(3) .5410(7) .0270(10)
  Uani C
  C9 .89330(10)
  .5572(3) .4956(7) .0290(10)
  Uani C
  C10 .9197(2) .4475(3) .4366(7) .0330(10)
  Uani C
  C11 .9082(2) .6506(3) .3455(7) .0330(10)
  Uani C
  C12 .8822(2) .7568(3) .4093(7) .0330(10)
  Uani C
  C13 .8236(2) .7454(3) .4451(7) .0290(10)
  Uani C
  C14 .8149(2) .6569(3) .6129(6) .0270(10)
  Uani C
  C15 .7578(2) .6678(3) .6748(7) .0340(10)
  Uani C
  C16 .7475(2) .7890(4) .6618(8) .0390(10)
  Uani C
  C17 .7962(2) .8408(3) .5630(7) .0330(10)
  Uani C
  C18 .7953(2) .7226(4) .2311(7) .0370(10)
  Uani C
  C19 .8991(2) .3981(4) .2249(8) .0440(10)
  Uani C
  C20 .7838(2) .9345(3) .4161(8) .0420(10)
  Uani C
  C21 .8564(2) 1.0365(4) .5650(9) .0520(10)
  Uani C
  C22 .8574(2) .9607(4) .7484(9) .0480(10)
  Uani C
  C23 .9087(2) 1.0471(5) .4567(12) .073(2) Uani C
  H1O2 .919(2) .655(5) .060(10) .063 Uiso H
  H1A .9865 .5056 .2960 .052 Uiso H
  H1B .9894 .5062 .5487 .052 Uiso H
  H2A 1.0015 .3234 .2845 .064 Uiso H
  H2B 1.0451 .3751 .4259 .064 Uiso H
  H4 .9337 .2588 .8124 .049 Uiso H
  H6A .8487 .3157 .8081 .046 Uiso H
  H6B .8323 .3233 .5653 .046 Uiso H
  H7A .7893 .4571 .7414 .042 Uiso H
  H7B .8399 .4962 .8559 .042 Uiso H
  H8 .8171 .5246 .4103 .033 Uiso H
  H9 .9084 .5765 .6353 .035 Uiso H
  H11 .9456 .6610 .3585 .040 Uiso H
  H12A .8980 .7833 .5408 .039 Uiso H
  H12B .8882 .8092 .2966 .039 Uiso H
  H14 .8349 .6771 .7407 .033 Uiso H
  H15A .7517 .6411 .8196 .041 Uiso H
  H15B .7359 .6289 .5748 .041 Uiso H
  H16A .7410 .8178 .8045 .047 Uiso H
  H16B .7176 .8031 .5719 .047 Uiso H
  H18A .7589 .7157 .2579 .056 Uiso H
  H18B .8082 .6574 .1697 .056 Uiso H
  H18C .8012 .7806 .1325 .056 Uiso H
  H19A .9058 .4460 .1072 .067 Uiso H
  H19B .8625 .3864 .2372 .067 Uiso H
  H19C .9161 .3310 .1988 .067 Uiso H
  H21 .8480 1.1069 .6250 .063 Uiso H
  H23A .9063 1.0971 .3394 .109 Uiso H
  H23B .9194 .9786 .4024 .109 Uiso H
  H23C .9336 1.0724 .5596 .109 Uiso H
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
_atom_site_aniso_type_symbol
  O1  .064(2)  .070(2)  .076(3)  .033(2)  .003(2)  .017(2) O
  O2  .052(2)  .041(2)  .033(2)  -.001(2)  .001(2)  -.001(2) O
  O3  .060(2)  .055(2)  .058(2)  .018(2)  -.020(2)  .008(2) O
  O4  .060(2)  .040(2)  .059(2)  .000(2)  .005(2)  .016(2) O
  O5  .084(3)  .076(3)  .079(3)  -.010(2)  -.034(2)  -.014(3) O
  O6  .046(2)  .034(2)  .035(2)  .0050(10)
  -.005(2)  -.003(2) O
  C1  .035(2)  .040(2)  .056(3)  .009(2)  .010(2)  .003(2) C
  C2  .040(3)  .055(3)  .066(3)  .012(2)  .010(3)  .003(3) C
  C3  .045(3)  .046(3)  .047(3)  .012(2)  -.003(2)  -.004(2) C
  C4  .050(3)  .039(2)  .034(2)  .013(2)  .002(2)  .002(2) C
  C5  .043(2)  .027(2)  .031(2)  .005(2)  -.001(2)  -.003(2) C
  C6  .037(2)  .033(2)  .046(3)  .003(2)  .005(2)  .005(2) C
  C7  .033(2)  .035(2)  .037(2)  .002(2)  .006(2)  .003(2) C
  C8  .029(2)  .022(2)  .031(2)  -.001(2)  .001(2)  -.002(2) C
  C9  .026(2)  .030(2)  .031(2)  .000(2)  -.001(2)  -.006(2) C
  C10  .033(2)  .033(2)  .033(2)  .006(2)  .002(2)  -.001(2) C
  C11  .030(2)  .035(2)  .034(2)  -.003(2)  .004(2)  -.002(2) C
  C12  .032(2)  .031(2)  .034(2)  -.001(2)  .001(2)  .001(2) C
  C13  .031(2)  .028(2)  .030(2)  -.001(2)  -.002(2)  .000(2) C
  C14  .025(2)  .029(2)  .027(2)  .000(2)  .001(2)  .002(2) C
  C15  .032(2)  .035(2)  .034(2)  .001(2)  .003(2)  -.002(2) C
  C16  .035(2)  .041(2)  .041(2)  .008(2)  .004(2)  .000(2) C
  C17  .036(2)  .032(2)  .031(2)  .005(2)  -.006(2)  -.002(2) C
  C18  .039(2)  .041(2)  .030(2)  -.001(2)  -.005(2)  .000(2) C
  C19  .062(3)  .038(2)  .033(2)  .014(2)  .002(2)  -.007(2) C
  C20  .051(3)  .034(2)  .040(2)  .016(2)  .003(2)  .003(2) C
  C21  .055(3)  .036(2)  .065(3)  .001(2)  .005(3)  -.007(3) C
  C22  .042(3)  .044(3)  .057(3)  .005(2)  -.003(3)  -.011(3) C
  C23  .061(3)  .058(3)  .099(5)  -.017(3)  .018(4)  -.011(4) C
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 C3 . . 1.227(6) no
  O2 C11 . . 1.432(5) no
  O3 C20 . . 1.196(5) no
  O4 C20 . . 1.335(6) no
  O4 C21 . . 1.448(6) no
  O5 C22 . . 1.196(6) no
  O6 C22 . . 1.340(6) no
  O6 C17 . . 1.461(5) no
  C1 C2 . . 1.522(6) no
  C1 C10 . . 1.536(6) no
  C2 C3 . . 1.495(7) no
  C3 C4 . . 1.454(6) no
  C4 C5 . . 1.334(6) no
  C5 C6 . . 1.512(6) no
  C5 C10 . . 1.519(6) no
  C6 C7 . . 1.520(6) no
  C7 C8 . . 1.528(6) no
  C8 C14 . . 1.527(5) no
  C8 C9 . . 1.534(5) no
  C9 C11 . . 1.541(6) no
  C9 C10 . . 1.574(6) no
  C10 C19 . . 1.545(6) no
  C11 C12 . . 1.539(6) no
  C12 C13 . . 1.538(5) no
  C13 C14 . . 1.535(5) no
  C13 C18 . . 1.541(6) no
  C13 C17 . . 1.567(6) no
  C14 C15 . . 1.532(5) no
  C15 C16 . . 1.540(6) no
  C16 C17 . . 1.543(6) no
  C17 C20 . . 1.517(6) no
  C21 C22 . . 1.479(7) no
  C21 C23 . . 1.516(7) no