#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005062.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_2005062
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    'C52'
_journal_page_first     1589
_journal_page_last     1591
_publ_section_title
;
(2\a,5\a)-1,5,6,9,9-Pentabromo-7-methoxy-2,3,3a,4,5,6-hexahydro-3a,6-
methanoazulen-2-ol
;
_chemical_formula_iupac     'C12 H11 Br5 O2'
_chemical_formula_moiety     'C12 H11 Br5 O2'
_chemical_formula_sum     'C12 H11 Br5 O2'
_chemical_formula_weight     586.74
_symmetry_cell_setting    'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+z'
_symmetry_space_group_name_H-M     'P 21/c'
_cell_length_a     9.293(2)
_cell_length_b     12.992(3)
_cell_length_c     12.710(2)
_cell_angle_alpha     90
_cell_angle_beta     97.67(2)
_cell_angle_gamma     90
_cell_volume     1520.8(5)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     2.562
_cell_measurement_temperature     213.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br(1) -0.13896(9)  .35605(8)  -.00348(7)  .0365(3)
Br(5)  .40029(10)  .62940(7)  .26253(7)  .0360(3)
Br(6)  .52269(8)  .37279(7)  .38586(6)  .0276(3)
Br(91)  .20033(8)  .21343(6)  .32343(6)  .0235(3)
Br(92)  .21162(9)  .37427(7)  .50870(6)  .0297(3)
O(1) -0.2511(5)  .4927(4)  .2001(4)  .0310(10)
O(2)  .4586(5)  .3959(4)  .1600(4)  .0250(10)
C(1)  -.0718(8)  .3821(6)  .1399(6)  .024(3)
C(2) -0.1762(8)  .3959(6)  .2199(6)  .023(3)
C(3)  -.0741(8)  .3967(6)  .3236(6)  .027(3)
C(3a)  .0777(8)  .4218(6)  .2969(6)  .021(3)
C(4)  .1324(8)  .5342(6)  .3160(6)  .026(3)
C(5)  .2991(8)  .5286(6)  .3388(5)  .022(3)
C(6)  .3340(7)  .4157(6)  .3129(6)  .0210(10)
C(7)  .3254(7)  .3989(5)  .1933(6)  .0190(10)
C(71)  .4584(8)  .3751(7)  .0493(6)  .034(3)
C(8)  .1993(7)  .3916(6)  .1322(5)  .021(3)
C(8a)  .0655(8)  .3951(6)  .1805(6)  .022(3)
C(9)  .2061(8)  .3586(6)  .3542(5)  .025(3)
H(01) -0.3455  .4817  .2068  .0552
H(2) -0.2427  .3402  .2174  .0279
H(3a) -0.0739  .3311  .3567  .0328
H(3b) -0.1039  .4475  .3699  .0328
H(4a)  .1038  .5749  .2547  .0314
H(4b)  .0940  .5632  .3750  .0314
H(5)  .3267  .5391  .4126  .0263
H(8)  .1957  .3840  .0576  .0262
H(71a)  .4061  .4277  .0085  .0417
H(71b)  .4132  .3105  .0322  .0417
H(71c)  .5554  .3733  .0335  .0417