TITL 2008lsh067 in P2(1)         New: P21212
CELL  0.71073   9.6365  15.3873   4.5670   90.000   90.000   90.000
ZERR     2.00   0.0003   0.0005   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    I
UNIT  26   20   4    2    4
MERG   2
OMIT    -3.00  55.00
TWIN
EQIV $1  x, y, z-1
HTAB  N1 O1_$1
DFIX 0.88 0.02 N1 H1N
FMAP   2
PLAN    5
SIZE     0.06   0.08   0.50
ACTA
HTAB    2.00000
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.000000    0.460100
BASF   0.26428
FVAR       0.53340
C1    1    0.133099    0.135238    0.690481    11.00000    0.01575    0.01628 =
         0.01256   -0.00149    0.00273   -0.00048
C2    1    0.108314    0.219178    0.584824    11.00000    0.01588    0.01517 =
         0.01676   -0.00080   -0.00072    0.00180
AFIX  43
H2    2    0.038167    0.229196    0.442617    11.00000   -1.20000
AFIX   0
C3    1    0.187813    0.287740    0.690911    11.00000    0.01866    0.01347 =
         0.02092   -0.00043    0.00460   -0.00030
C4    1    0.290895    0.274582    0.899622    11.00000    0.01629    0.01903 =
         0.02003   -0.00556    0.00349   -0.00351
AFIX  43
H4    2    0.344703    0.321852    0.970432    11.00000   -1.20000
AFIX   0
C5    1    0.313298    0.190843    1.001954    11.00000    0.01836    0.02747 =
         0.01791   -0.00201   -0.00262    0.00021
AFIX  43
H5    2    0.383075    0.180911    1.145038    11.00000   -1.20000
AFIX   0
C6    1    0.235567    0.121341    0.898963    11.00000    0.02111    0.01807 =
         0.01617   -0.00161   -0.00022    0.00044
AFIX  43
H6    2    0.252437    0.064390    0.970959    11.00000   -1.20000
AFIX   0
C7    1    0.000000    0.000000    0.732815    10.50000    0.01903    0.01189 =
         0.01401    0.00000    0.00000   -0.00164
N1    3    0.054867    0.066472    0.570609    11.00000    0.02141    0.01325 =
         0.01119   -0.00095   -0.00083   -0.00289
O1    4    0.000000    0.000000    1.002826    10.50000    0.03368    0.02832 =
         0.01222    0.00000    0.00000   -0.01406
I1    5    0.147015    0.413680    0.535937    11.00000    0.02677    0.01400 =
         0.03138    0.00177    0.00064   -0.00204
H1N   2    0.036108    0.062752    0.386951    11.00000    0.01632
HKLF    4  1.0  0.00 -1.00  0.00  0.00  0.00 -1.00  1.00  0.00  0.00
 
REM  2008lsh067 in P2(1)         New: P21212
REM R1 =  0.0175 for   1520 Fo > 4sig(Fo)  and  0.0183 for all   1537 data
REM     88 parameters refined using      1 restraints
 
END
 
WGHT      0.0000      0.4647
REM Highest difference peak  0.336,  deepest hole -0.339,  1-sigma level  0.077
Q1    1   0.0833  0.4130  0.6511  11.00000  0.05    0.34
Q2    1   0.2445  0.1570  0.9941  11.00000  0.05    0.32
Q3    1   0.1483  0.4171  0.8414  11.00000  0.05    0.31
Q4    1   0.1165  0.4102  0.3811  11.00000  0.05    0.29
Q5    1   0.1420  0.0102  1.0079  11.00000  0.05    0.28