TITL 2008lsh086 in P2(1)2(1)2
CELL  0.71073   9.5368  14.7516   4.5621   90.000   90.000   90.000
ZERR     2.00   0.0002   0.0004   0.0001    0.000    0.000    0.000
LATT  -1
SYMM  - X, - Y,   Z
SYMM  1/2 - X, 1/2 + Y, - Z
SYMM  1/2 + X, 1/2 - Y, - Z
SFAC  C    H    N    O    BR
UNIT  26   20   4    2    4
MERG   2
OMIT    -3.00  55.00
OMIT     1   2   0
EQIV $1  x, y, z+1
HTAB N1  O1_$1
DFIX 0.88 0.02 N1 H1N
FMAP   2
PLAN    5
ACTA
SIZE 0.34 0.06 0.04
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.016300    0.261300
EXTI    0.012617
FVAR       0.82965
C1    1    0.635504    0.359966    0.326087    11.00000    0.01569    0.01200 =
         0.01168   -0.00118   -0.00191    0.00210
C2    1    0.610204    0.271676    0.425411    11.00000    0.01546    0.01337 =
         0.01499   -0.00108   -0.00291    0.00148
AFIX  43
H2    2    0.540510    0.260361    0.569627    11.00000   -1.20000
AFIX   0
C3    1    0.688459    0.201083    0.309955    11.00000    0.01815    0.01252 =
         0.02011   -0.00203   -0.00476    0.00202
C4    1    0.791708    0.215595    0.098868    11.00000    0.01809    0.02081 =
         0.01960   -0.00494   -0.00287    0.00751
AFIX  43
H4    2    0.844149    0.166442    0.020860    11.00000   -1.20000
AFIX   0
C5    1    0.815816    0.303711    0.005803    11.00000    0.01844    0.02732 =
         0.01507   -0.00109    0.00187    0.00338
AFIX  43
H5    2    0.886201    0.314958   -0.136996    11.00000   -1.20000
AFIX   0
C6    1    0.738999    0.375784    0.117456    11.00000    0.01732    0.01638 =
         0.01688   -0.00014    0.00037    0.00012
AFIX  43
H6    2    0.757059    0.435748    0.051562    11.00000   -1.20000
AFIX   0
C7    1    0.500000    0.500000    0.289991    10.50000    0.01380    0.01073 =
         0.01278    0.00000    0.00000   -0.00158
N1    3    0.556211    0.431195    0.451210    11.00000    0.01981    0.01060 =
         0.01073   -0.00008   -0.00026    0.00338
O1    4    0.500000    0.500000    0.018382    10.50000    0.03164    0.02099 =
         0.00998    0.00000    0.00000    0.01077
BR1   5    0.650100    0.081592    0.440579    11.00000    0.03120    0.01093 =
         0.04110    0.00096   -0.00145    0.00281
H1N   2    0.544940    0.433574    0.633026    11.00000   -1.20000
HKLF    4   1 0 1 0 0 0 -1 -1 0 0
 
REM  2008lsh086 in P2(1)2(1)2
REM R1 =  0.0198 for   1418 Fo > 4sig(Fo)  and  0.0209 for all   1462 data
REM     87 parameters refined using      1 restraints
 
END
 
WGHT      0.0162      0.2631
REM Highest difference peak  0.381,  deepest hole -0.428,  1-sigma level  0.064
Q1    1   0.6472  0.0827  0.7030  11.00000  0.05    0.38
Q2    1   0.8451  0.2562 -0.4346  11.00000  0.05    0.34
Q3    1   0.5485  0.4190  0.5685  11.00000  0.05    0.29
Q4    1   0.6248  0.0830  0.5626  11.00000  0.05    0.24
Q5    1   0.8540  0.2574  0.3124  11.00000  0.05    0.23