#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002055.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_2002055
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 75
_journal_page_last 77
loop_
_publ_author_name
'Drouin, M.'
'Michel, A.G.'
'Guindon, Y.'
'Ogilvie, W.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C25 H30 B1 Br1 O6'
_chemical_formula_weight 517.23
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21 1'
_symmetry_space_group_name_Hall 'P 2y1'
_cell_length_a 9.1584(14)
_cell_length_b 6.910(3)
_cell_length_c 20.224(4)
_cell_angle_alpha  90
_cell_angle_beta 96.241(14)
_cell_angle_gamma  90
_cell_volume 1272.3(6)
_cell_formula_units_Z 2
_exptl_crystal_density_diffrn 1.350
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 535.62
_exptl_absorpt_coefficient_mu 1.63
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br .27227(9) .81821 .93936(4)
B(1) .4595(10) 1.1403(17) .6496(4)
O(2) .3683(5) 1.1320(9) .6987(2)
C(3) .4209(8) 1.0829(14) .7654(4)
C(4) .3508(8) .8959(13) .7850(4)
O(5) .2111(5) .9389(9) .8068(2)
C(6) .1585(8) .7985(19) .8473(3)
C(7) -.0039(7) .833(2)   .8523(3)
C(8) -.0682(12) .6697(17) .8910(5)
C(9) -.2371(13) .701(2)   .8893(6)
C(10) -.2710(12) .900(2)   .9171(5)
C(11) -.2049(11) 1.0560(19) .8788(5)
C(12) -.0372(11) 1.0318(17) .8783(5)
C(13) .6330(8) 1.1636(14) .6682(4)
C(14) .7306(10) 1.0319(16) .6490(4)
C(15) .8809(11) 1.0525(18) .6679(5)
C(16) .9344(10) 1.203(2)   .7033(5)
C(17) .8402(10) 1.337(3)   .7222(4)
C(18) .6888(8) 1.324(2)   .7051(3)
C(19) .3829(8) 1.1222(14) .5771(4)
C(20) .4584(8) 1.1303(14) .5214(4)
C(21) .3899(11) 1.0994(16) .4578(4)
C(22) .2406(11) 1.0583(17) .4508(4)
C(23) .1604(9) 1.0528(18) .5043(4)
C(24) .2310(10) 1.0834(16) .5670(4)
C(25) .3407(11) .7605(13) .7262(5)
C(26) .1965(9) .5835(15) .6440(4)
C(27) .3854(9) 1.2431(17) .8118(5)
C(28) .4177(8) 1.329(2)   .9257(4)
O(29) .2073(6) .7148(9) .6999(2)
O(30) .4525(6) .7068(10) .7038(3)
O(31) .4480(5) 1.2032(10) .8721(3)
O(32) .3116(7) 1.3835(11) .7973(3)
H3 .538 1.058 .770
H4 .421 .826 .824
H6 .177 .652 .832
H7 -.058 .819 .802
H8A -.018 .665 .942
H8B -.148 .530 .869
H9A -.287 .681 .839
H9B -.279 .587 .919
H10A -.389 .911 .913
H10B -.226 .901 .969
H11A -.227 1.193 .901
H11B -.254 1.045 .828
H12A .005 1.138 .846
H12B .014 1.040 .929
H14 .692 .906 .620
H15 .954 .940 .653
H16 1.051 1.211 .717
H17 .885 1.455 .753
H18 .614 1.431 .721
H20 .575 1.157 .528
H21 .450 1.100 .415
H22 .186 1.023 .402
H23 .045 1.017 .497
H24 .168 1.072 .609
H26C .083 .550 .628
H26A .248 .447 .659
H26B .251 .641 .604
H28C .476 1.271 .971
H28A .302 1.321 .930
H28B .454 1.472 .915