TITL 2008lsh052 in P2(1)/n
CELL  0.71073   4.7808  11.9344  14.6859   90.000   96.820   90.000
ZERR     4.00   0.0001   0.0005   0.0005    0.000    0.002    0.000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O    BR
UNIT  32   32   4    4    4
MERG   2
OMIT    -3.00  55.00
EQIV $1 x-1, y, z
HTAB  N1  O1_$1
DFIX 0.88 0.02 N1 H1N
FMAP   2
PLAN    5
SIZE 0.4 0.08 0.04
ACTA
HTAB    2.00000
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.017600    0.714200
FVAR       0.64622
C1    1    0.549323    0.059780    0.139978    11.00000    0.01108    0.01355 =
         0.01750   -0.00009    0.00011   -0.00108
C2    1    0.465688    0.019281    0.221420    11.00000    0.01373    0.01576 =
         0.01836   -0.00112    0.00273   -0.00181
C3    1    0.550526   -0.084834    0.256108    11.00000    0.01819    0.02077 =
         0.02218    0.00522    0.00269   -0.00189
AFIX  43
H3    2    0.485479   -0.111924    0.310671    11.00000   -1.20000
AFIX   0
C4    1    0.731045   -0.149075    0.210517    11.00000    0.02154    0.01615 =
         0.02985    0.00405   -0.00041    0.00237
AFIX  43
H4    2    0.792418   -0.220085    0.234360    11.00000   -1.20000
AFIX   0
C5    1    0.822679   -0.109953    0.129976    11.00000    0.01633    0.01834 =
         0.02565   -0.00522    0.00026    0.00358
AFIX  43
H5    2    0.948479   -0.153749    0.099282    11.00000   -1.20000
AFIX   0
C6    1    0.730224   -0.006786    0.094390    11.00000    0.01494    0.01988 =
         0.01565   -0.00130    0.00157    0.00175
AFIX  43
H6    2    0.790166    0.018899    0.038626    11.00000   -1.20000
AFIX   0
C7    1    0.610017    0.240635    0.064872    11.00000    0.01488    0.01634 =
         0.01538   -0.00050    0.00327    0.00033
C8    1    0.459364    0.345448    0.029497    11.00000    0.01836    0.01916 =
         0.02725    0.00542    0.00768    0.00224
AFIX 137
H8A   2    0.480488    0.403216    0.077245    11.00000   -1.50000
H8B   2    0.258951    0.329023    0.012898    11.00000   -1.50000
H8C   2    0.540542    0.372363   -0.024689    11.00000   -1.50000
AFIX   0
N1    3    0.448626    0.163678    0.102784    11.00000    0.00989    0.01579 =
         0.01709    0.00192    0.00344    0.00160
O1    4    0.863634    0.228056    0.061337    11.00000    0.01271    0.02404 =
         0.03316    0.00455    0.00766    0.00094
BR1   5    0.232360    0.108839    0.288416    11.00000    0.02048    0.02203 =
         0.02060   -0.00046    0.00981    0.00045
H1N   2    0.271963    0.177320    0.103477    11.00000    0.02145
HKLF    4
 
REM  2008lsh052 in P2(1)/n
REM R1 =  0.0244 for   1686 Fo > 4sig(Fo)  and  0.0305 for all   1899 data
REM    105 parameters refined using      1 restraints
 
END
 
WGHT      0.0170      0.7364
REM Highest difference peak  0.291,  deepest hole -0.467,  1-sigma level  0.077
Q1    1   0.5748  0.0153  0.1045  11.00000  0.05    0.29
Q2    1  -0.0295  0.0616  0.2797  11.00000  0.05    0.29
Q3    1   0.2931  0.1112  0.1369  11.00000  0.05    0.27
Q4    1   0.5248  0.1128  0.1267  11.00000  0.05    0.27
Q5    1   0.6157  0.4017  0.0190  11.00000  0.05    0.25