TITL 2008lsh121 in I2
CELL  0.71073   6.7095   4.7163  20.0338   90.000   92.902   90.000
ZERR     2.00   0.0003   0.0003   0.0013    0.000    0.004    0.000
LATT  -2
SYMM  - X,   Y, - Z
SFAC  C    H    N    O
UNIT  26   20   8    10
MERG   2
OMIT    -3.00  55.00
DFIX 0.88 0.02 N1 H1N
FMAP   2
PLAN    5
SIZE     0.01   0.02   0.44
ACTA
EQIV $1 x, y+1, z
HTAB N1  O1_$1
HTAB
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.000000    0.921700
EXTI    0.007345
FVAR       0.76593
C1    1   -0.260984    1.490323    0.596627    11.00000    0.01807    0.01994 =
         0.02082    0.00347   -0.00148   -0.00225
C2    1   -0.125812    1.278452    0.583117    11.00000    0.01909    0.01882 =
         0.01881    0.00016   -0.00157    0.00188
AFIX  43
H2    2   -0.137362    1.174155    0.542538    11.00000   -1.20000
AFIX   0
C3    1    0.026871    1.223121    0.630590    11.00000    0.01834    0.01991 =
         0.02242    0.00267    0.00101    0.00039
C4    1    0.048627    1.362700    0.691130    11.00000    0.02206    0.02335 =
         0.02159    0.00248   -0.00393    0.00038
AFIX  43
H4    2    0.154871    1.318282    0.722536    11.00000   -1.20000
AFIX   0
C5    1   -0.090380    1.569985    0.704329    11.00000    0.02558    0.02584 =
         0.01919   -0.00133   -0.00104   -0.00021
AFIX  43
H5    2   -0.080734    1.668643    0.745709    11.00000   -1.20000
AFIX   0
C6    1   -0.243431    1.634765    0.657706    11.00000    0.01959    0.02237 =
         0.02189   -0.00048   -0.00058   -0.00014
AFIX  43
H6    2   -0.337126    1.778300    0.667284    11.00000   -1.20000
AFIX   0
C7    1   -0.500000    1.422239    0.500000    10.50000    0.01596    0.01650 =
         0.02105    0.00000   -0.00011    0.00000
N1    3   -0.407236    1.584016    0.548973    11.00000    0.02148    0.01742 =
         0.02114   -0.00022   -0.00666    0.00103
N2    3    0.174899    1.005692    0.614928    11.00000    0.01973    0.02673 =
         0.02385    0.00246   -0.00005    0.00444
O1    4   -0.500000    1.164226    0.500000    10.50000    0.02683    0.01762 =
         0.02927    0.00000   -0.00925    0.00000
O2    4    0.144862    0.861275    0.564650    11.00000    0.02987    0.02970 =
         0.02328   -0.00254   -0.00093    0.00609
O3    4    0.323830    0.982982    0.653250    11.00000    0.02465    0.05216 =
         0.03211   -0.00325   -0.00992    0.01453
H1N   2   -0.436338    1.760479    0.548191    11.00000    0.02449
HKLF    4  1 0 0 -1 0 1 0 1 0 1
 
REM  2008lsh121 in I2
REM R1 =  0.0444 for   1132 Fo > 4sig(Fo)  and  0.0567 for all   1282 data
REM    106 parameters refined using      2 restraints
 
END
 
WGHT      0.0000      0.9096
REM Highest difference peak  0.251,  deepest hole -0.240,  1-sigma level  0.056
Q1    1   0.0216  1.5441  0.6919  11.00000  0.05    0.25
Q2    1   0.0000  0.9226  0.5000  10.50000  0.05    0.23
Q3    1   0.0984  1.1366  0.6218  11.00000  0.05    0.23
Q4    1  -0.1077  1.6417  0.6704  11.00000  0.05    0.23
Q5    1   0.0332  1.6821  0.7923  11.00000  0.05    0.21