#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008382.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_2008382
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  601
_journal_page_last  603
_publ_section_title
;
(25R)-6\b-Acetoxy-3\b-bromo-5\a-spirostan-23-one
;
loop_
_publ_author_name
  "H\'ector Novoa de Armas"
  'Norbert M. Blaton'
  'Oswald M. Peeters'
  'Camiel J. De Ranter'
  "Ram\'on Pom\'es Hern\'andez"
  "Mart\'in A. Iglesias Arteagas"
  "Roxana P\'erez Gil"
  'Francisco Coll Manchado'
_chemical_formula_moiety  'C29 H43 Br O5'
_chemical_formula_sum  'C29 H43 Br O5'
_chemical_formula_weight  551.54
_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  9.2654(12)
_cell_length_b  10.6629(14)
_cell_length_c  27.703(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2737.0(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.339
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
  Br 1.50646(11) 0.42482(9) -0.00871(3) 0.0815(3) Uani 1.000
  O1 0.9246(5) 0.5164(5) 0.05147(15) 0.0567(16) Uani 1.000
  O2 0.9254(8) 0.4301(6) -0.02254(18) 0.087(2) Uani 1.000
  O3 0.5448(5) 0.4708(5) 0.28343(14) 0.0540(15) Uani 1.000
  O4 0.5796(5) 0.3826(4) 0.35989(17) 0.0530(16) Uani 1.000
  O5 0.5010(8) 0.6977(4) 0.3573(2) 0.075(2) Uani 1.000
  C1 1.3442(7) 0.4862(7) 0.1328(2) 0.053(2) Uani 1.000
  C2 1.4383(9) 0.4953(8) 0.0873(3) 0.067(3) Uani 1.000
  C3 1.3879(8) 0.4045(8) 0.0499(3) 0.063(2) Uani 1.000
  C4 1.2301(8) 0.4181(8) 0.0373(2) 0.057(2) Uani 1.000
  C5 1.1401(7) 0.4103(7) 0.0834(2) 0.052(2) Uani 1.000
  C6 0.9782(7) 0.4010(7) 0.0738(2) 0.052(2) Uani 1.000
  C7 0.8939(8) 0.3806(7) 0.1198(2) 0.055(2) Uani 1.000
  C8 0.9293(7) 0.4749(7) 0.1595(2) 0.047(2) Uani 1.000
  C9 1.0955(7) 0.4791(7) 0.1686(2) 0.048(2) Uani 1.000
  C10 1.1825(7) 0.5083(6) 0.1222(2) 0.0433(17) Uani 1.000
  C11 1.1322(8) 0.5628(8) 0.2114(2) 0.060(2) Uani 1.000
  C12 1.0504(8) 0.5307(8) 0.2571(2) 0.055(2) Uani 1.000
  C13 0.8884(8) 0.5289(6) 0.2490(2) 0.0450(19) Uani 1.000
  C14 0.8544(7) 0.4414(7) 0.2065(2) 0.047(2) Uani 1.000
  C15 0.6889(7) 0.4261(8) 0.2095(2) 0.058(2) Uani 1.000
  C16 0.6689(7) 0.4078(7) 0.2632(2) 0.051(2) Uani 1.000
  C17 0.8020(7) 0.4648(6) 0.2895(2) 0.046(2) Uani 1.000
  C18 0.8351(10) 0.6616(6) 0.2395(3) 0.058(2) Uani 1.000
  C19 1.1599(8) 0.6428(6) 0.1058(2) 0.0530(19) Uani 1.000
  C20 0.7364(7) 0.5403(7) 0.3311(2) 0.051(2) Uani 1.000
  C21 0.8188(8) 0.5351(8) 0.3778(2) 0.065(3) Uani 1.000
  C22 0.5825(8) 0.4968(7) 0.3321(2) 0.050(2) Uani 1.000
  C23 0.4705(8) 0.5869(7) 0.3517(2) 0.056(2) Uani 1.000
  C24 0.3245(9) 0.5339(8) 0.3641(3) 0.068(3) Uani 1.000
  C25 0.3346(8) 0.4071(7) 0.3888(3) 0.060(3) Uani 1.000
  C26 0.4381(8) 0.3265(7) 0.3618(3) 0.058(2) Uani 1.000
  C27 0.1853(9) 0.3441(9) 0.3921(3) 0.076(3) Uani 1.000
  C28 0.9025(9) 0.5169(8) 0.0035(2) 0.062(3) Uani 1.000
  C29 0.8510(11) 0.6405(9) -0.0128(3) 0.082(3) Uani 1.000
  H1A 1.37690 0.54780 0.15610 0.0690 Uiso 1.000
  H1B 1.35610 0.40380 0.14710 0.0690 Uiso 1.000
  H2A 1.43360 0.57980 0.07440 0.0870 Uiso 1.000
  H2B 1.53790 0.47750 0.09550 0.0870 Uiso 1.000
  H3 1.40330 0.31950 0.06230 0.0810 Uiso 1.000
  H4A 1.20160 0.35200 0.01530 0.0740 Uiso 1.000
  H4B 1.21380 0.49810 0.02160 0.0740 Uiso 1.000
  H5 1.16590 0.32930 0.09770 0.0670 Uiso 1.000
  H6 0.96020 0.33050 0.05190 0.0680 Uiso 1.000
  H7A 0.91350 0.29680 0.13170 0.0710 Uiso 1.000
  H7B 0.79160 0.38570 0.11260 0.0710 Uiso 1.000
  H8 0.89690 0.55830 0.14930 0.0610 Uiso 1.000
  H9 1.12320 0.39400 0.17820 0.0620 Uiso 1.000
  H11A 1.23480 0.55670 0.21780 0.0770 Uiso 1.000
  H11B 1.11150 0.64920 0.20280 0.0770 Uiso 1.000
  H12A 1.07340 0.59190 0.28180 0.0720 Uiso 1.000
  H12B 1.08140 0.44900 0.26860 0.0720 Uiso 1.000
  H14 0.89400 0.35970 0.21570 0.0610 Uiso 1.000
  H15A 0.63910 0.50040 0.19810 0.0750 Uiso 1.000
  H15B 0.65600 0.35370 0.19140 0.0750 Uiso 1.000
  H16 0.66290 0.31800 0.27040 0.0660 Uiso 1.000
  H17 0.86010 0.39640 0.30300 0.0600 Uiso 1.000
  H18A 0.86040 0.71450 0.26630 0.0760 Uiso 1.000
  H18B 0.73210 0.66080 0.23570 0.0760 Uiso 1.000
  H18C 0.87920 0.69320 0.21060 0.0760 Uiso 1.000
  H19A 1.21270 0.69830 0.12660 0.0690 Uiso 1.000
  H19B 1.05900 0.66290 0.10720 0.0690 Uiso 1.000
  H19C 1.19380 0.65220 0.07330 0.0690 Uiso 1.000
  H20 0.73520 0.62830 0.32090 0.0660 Uiso 1.000
  H21A 0.76590 0.57890 0.40240 0.0840 Uiso 1.000
  H21B 0.91140 0.57400 0.37350 0.0840 Uiso 1.000
  H21C 0.83180 0.44930 0.38720 0.0840 Uiso 1.000
  H24A 0.26820 0.52530 0.33470 0.0890 Uiso 1.000
  H24B 0.27430 0.59210 0.38510 0.0890 Uiso 1.000
  H25 0.37160 0.41950 0.42160 0.0780 Uiso 1.000
  H26A 0.44440 0.24520 0.37730 0.0750 Uiso 1.000
  H26B 0.40270 0.31380 0.32920 0.0750 Uiso 1.000
  H27A 0.14810 0.33090 0.36010 0.0990 Uiso 1.000
  H27B 0.12060 0.39720 0.40980 0.0990 Uiso 1.000
  H27C 0.19430 0.26490 0.40830 0.0990 Uiso 1.000
  H29A 0.84340 0.64080 -0.04740 0.1070 Uiso 1.000
  H29B 0.91790 0.70410 -0.00280 0.1070 Uiso 1.000
  H29C 0.75800 0.65710 0.00100 0.1070 Uiso 1.000
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
  Br 0.0805(6) 0.0922(6) 0.0719(5) -0.0044(6) 0.0283(5) -0.0049(4)
  O1 0.062(3) 0.066(3) 0.042(2) 0.004(3) -0.007(2) 0.000(2)
  O2 0.109(5) 0.100(4) 0.051(3) 0.017(4) -0.010(3) -0.008(3)
  O3 0.050(3) 0.072(3) 0.0399(19) -0.001(2) -0.0070(19) 0.000(2)
  O4 0.050(3) 0.051(3) 0.058(2) 0.004(2) 0.001(2) 0.011(2)
  O5 0.079(4) 0.049(3) 0.098(4) 0.007(3) 0.005(4) -0.001(2)
  C1 0.043(4) 0.064(4) 0.052(3) 0.004(3) -0.007(3) -0.004(3)
  C2 0.055(4) 0.081(5) 0.066(4) 0.002(4) -0.006(4) -0.002(4)
  C3 0.053(4) 0.065(4) 0.070(4) 0.004(4) 0.011(4) 0.006(4)
  C4 0.059(4) 0.063(4) 0.049(3) 0.000(4) 0.006(3) -0.003(3)
  C5 0.056(4) 0.054(4) 0.045(3) 0.001(4) 0.000(3) 0.003(3)
  C6 0.050(4) 0.060(4) 0.046(3) 0.002(4) -0.002(3) -0.001(3)
  C7 0.056(4) 0.066(4) 0.043(3) -0.009(4) 0.000(3) -0.003(3)
  C8 0.047(4) 0.052(4) 0.042(3) 0.000(3) 0.001(3) 0.002(3)
  C9 0.047(4) 0.054(4) 0.043(3) 0.001(3) -0.002(3) 0.000(3)
  C10 0.039(3) 0.049(3) 0.042(3) 0.002(3) -0.001(3) -0.001(3)
  C11 0.052(4) 0.078(5) 0.049(3) -0.007(4) 0.004(3) -0.010(4)
  C12 0.054(4) 0.074(5) 0.038(3) -0.007(4) -0.005(3) -0.004(3)
  C13 0.045(4) 0.045(3) 0.045(3) -0.004(3) -0.006(3) 0.002(3)
  C14 0.044(4) 0.058(4) 0.040(3) -0.008(3) -0.005(3) -0.003(3)
  C15 0.054(4) 0.074(4) 0.045(3) -0.018(4) -0.002(3) -0.006(3)
  C16 0.049(4) 0.063(4) 0.041(3) -0.007(4) 0.002(3) -0.002(3)
  C17 0.048(4) 0.057(4) 0.034(3) -0.005(3) 0.002(3) 0.002(3)
  C18 0.075(5) 0.049(4) 0.051(3) 0.000(4) 0.007(4) 0.003(3)
  C19 0.057(4) 0.050(3) 0.052(3) -0.002(3) 0.003(3) 0.005(3)
  C20 0.049(4) 0.058(4) 0.045(3) 0.000(3) 0.002(3) 0.001(3)
  C21 0.060(4) 0.089(6) 0.045(3) -0.006(4) 0.007(3) -0.008(4)
  C22 0.055(4) 0.052(4) 0.044(3) 0.000(3) -0.001(3) 0.005(3)
  C23 0.054(4) 0.056(4) 0.057(3) 0.005(4) -0.006(3) 0.003(3)
  C24 0.054(4) 0.066(5) 0.085(5) 0.006(4) 0.003(4) -0.007(4)
  C25 0.050(4) 0.071(5) 0.059(4) -0.002(4) -0.002(3) -0.008(4)
  C26 0.050(4) 0.063(4) 0.061(4) -0.005(4) 0.008(3) 0.001(4)
  C27 0.055(5) 0.098(6) 0.076(5) -0.017(5) 0.010(4) -0.008(5)
  C28 0.061(5) 0.082(5) 0.042(3) 0.002(4) -0.007(3) 0.003(4)
  C29 0.097(7) 0.094(6) 0.056(4) 0.006(6) -0.010(5) 0.013(4)
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
  Br C3 . . 1.972(8) yes
  O1 C6 . . 1.464(9) yes
  O1 C28 . . 1.345(7) yes
  O2 C28 . . 1.192(10) yes
  O3 C16 . . 1.445(8) yes
  O3 C22 . . 1.420(7) yes
  O4 C22 . . 1.441(8) yes
  O4 C26 . . 1.442(9) yes
  O5 C23 . . 1.225(9) yes
  C1 C2 . . 1.536(10) no
  C1 C10 . . 1.545(9) no
  C2 C3 . . 1.493(12) no
  C3 C4 . . 1.510(10) no
  C4 C5 . . 1.528(8) no
  C5 C6 . . 1.527(9) no
  C5 C10 . . 1.550(9) no
  C6 C7 . . 1.510(8) no
  C7 C8 . . 1.526(9) no
  C8 C9 . . 1.561(9) no
  C8 C14 . . 1.518(8) no
  C9 C10 . . 1.549(8) no
  C9 C11 . . 1.523(9) no
  C10 C19 . . 1.519(9) no
  C11 C12 . . 1.515(9) no
  C12 C13 . . 1.518(10) no
  C13 C14 . . 1.535(9) no
  C13 C17 . . 1.538(9) no
  C13 C18 . . 1.522(9) no
  C14 C15 . . 1.544(9) no
  C15 C16 . . 1.512(8) no
  C16 C17 . . 1.556(9) no
  C17 C20 . . 1.532(9) no
  C20 C21 . . 1.503(8) no
  C20 C22 . . 1.500(10) no
  C22 C23 . . 1.515(10) no
  C23 C24 . . 1.506(11) no
  C24 C25 . . 1.518(11) no
  C25 C26 . . 1.489(11) no
  C25 C27 . . 1.541(11) no
  C28 C29 . . 1.473(13) no
  C1 H1A . . 0.9695 no
  C1 H1B . . 0.9701 no
  C2 H2A . . 0.9703 no
  C2 H2B . . 0.9691 no
  C3 H3 . . 0.9797 no
  C4 H4A . . 0.9685 no
  C4 H4B . . 0.9694 no
  C5 H5 . . 0.9798 no
  C6 H6 . . 0.9803 no
  C7 H7A . . 0.9696 no
  C7 H7B . . 0.9701 no
  C8 H8 . . 0.9802 no
  C9 H9 . . 0.9798 no
  C11 H11A . . 0.9692 no
  C11 H11B . . 0.9707 no
  C12 H12A . . 0.9693 no
  C12 H12B . . 0.9710 no
  C14 H14 . . 0.9790 no
  C15 H15A . . 0.9697 no
  C15 H15B . . 0.9697 no
  C16 H16 . . 0.9797 no
  C17 H17 . . 0.9806 no
  C18 H18A . . 0.9614 no
  C18 H18B . . 0.9602 no
  C18 H18C . . 0.9599 no
  C19 H19A . . 0.9600 no
  C19 H19B . . 0.9599 no
  C19 H19C . . 0.9588 no
  C20 H20 . . 0.9800 no
  C21 H21A . . 0.9606 no
  C21 H21B . . 0.9604 no
  C21 H21C . . 0.9588 no
  C24 H24A . . 0.9715 no
  C24 H24B . . 0.9695 no
  C25 H25 . . 0.9801 no
  C26 H26A . . 0.9692 no
  C26 H26B . . 0.9703 no
  C27 H27A . . 0.9615 no
  C27 H27B . . 0.9594 no
  C27 H27C . . 0.9600 no
  C29 H29A . . 0.9611 no
  C29 H29B . . 0.9596 no
  C29 H29C . . 0.9592 no
_cod_database_code 2008382