TITL 2008lsh005 in Cc
CELL  0.71073   4.6142  17.0417   9.5621   90.000   93.378   90.000
ZERR     4.00   0.0002   0.0009   0.0006    0.000    0.003    0.000
LATT  -7
SYMM    X, - Y, 1/2 + Z
SFAC  C    H    N    O    F
UNIT  32   32   4    4    4
MERG   2
OMIT    -3.00  55.00
EQIV  $1 x, -y, z-1/2
HTAB N1  O1_$1
FMAP   2
PLAN    5
SIZE     0.06   0.08   0.80
ACTA
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.017200    0.468800
FVAR       0.96516
C1    1    0.945812    0.103328    0.916684    11.00000    0.01758    0.01913 =
         0.02361   -0.00244    0.00123   -0.00145
C2    1    0.847535    0.146006    0.798873    11.00000    0.02459    0.02793 =
         0.02470    0.00249    0.00192    0.00094
AFIX  43
H2    2    0.917392    0.133773    0.709959    11.00000   -1.20000
AFIX   0
C3    1    0.647972    0.206333    0.810805    11.00000    0.02730    0.02827 =
         0.03728    0.00670   -0.00182    0.00107
AFIX  43
H3    2    0.578905    0.235437    0.730910    11.00000   -1.20000
AFIX   0
C4    1    0.553512    0.222744    0.940517    11.00000    0.02363    0.01992 =
         0.04588   -0.00574    0.00122    0.00326
C5    1    0.645709    0.181780    1.058189    11.00000    0.02543    0.03106 =
         0.03067   -0.00967    0.00544   -0.00095
AFIX  43
H5    2    0.573954    0.194512    1.146487    11.00000   -1.20000
AFIX   0
C6    1    0.844541    0.121655    1.046904    11.00000    0.02748    0.02851 =
         0.02244   -0.00226    0.00229    0.00000
AFIX  43
H6    2    0.911563    0.093029    1.127711    11.00000   -1.20000
AFIX   0
C7    1    1.266984   -0.009137    0.985565    11.00000    0.02434    0.02482 =
         0.02233    0.00269   -0.00021   -0.00181
C8    1    1.471321   -0.067369    0.926100    11.00000    0.02996    0.02679 =
         0.03569    0.00276    0.00089    0.00518
AFIX 137
H8A   2    1.658112   -0.065813    0.980398    11.00000   -1.50000
H8B   2    1.500587   -0.054071    0.828223    11.00000   -1.50000
H8C   2    1.388461   -0.120182    0.930915    11.00000   -1.50000
AFIX   0
N1    3    1.148618    0.043177    0.893421    11.00000    0.02595    0.02365 =
         0.01579   -0.00033    0.00329    0.00264
O1    4    1.212776   -0.010618    1.109987    11.00000    0.04447    0.04167 =
         0.02250    0.00965    0.00599    0.00934
F1    5    0.357381    0.282540    0.953024    11.00000    0.03582    0.03183 =
         0.06537   -0.00910    0.00240    0.01472
H1N   2    1.188178    0.035435    0.807010    11.00000    0.01931
HKLF    4
 
REM  2008lsh005 in Cc
REM R1 =  0.0347 for   1447 Fo > 4sig(Fo)  and  0.0367 for all   1523 data
REM    105 parameters refined using      2 restraints
 
END
 
WGHT      0.0149      0.4707
REM Highest difference peak  0.142,  deepest hole -0.159,  1-sigma level  0.037
Q1    1   1.3005 -0.0551  0.9464  11.00000  0.05    0.14
Q2    1   0.5334  0.1850  0.9852  11.00000  0.05    0.14
Q3    1   0.9525 -0.0113  0.8776  11.00000  0.05    0.14
Q4    1   1.6430 -0.0801  1.0394  11.00000  0.05    0.13
Q5    1   0.5569  0.1949  0.8785  11.00000  0.05    0.13