TITL 2008lsh024 in Pnma
CELL  0.71073   8.5936   7.2391   9.1897   90.000   90.000   90.000
ZERR     4.00   0.0002   0.0002   0.0003    0.000    0.000    0.000
LATT   1
SYMM  1/2 - X, - Y, 1/2 + Z
SYMM  - X, 1/2 + Y, - Z
SYMM  1/2 + X, 1/2 - Y, 1/2 - Z
SFAC  C    H    N    CL
UNIT  24   24   4    4
MERG   2
OMIT    -3.00  55.00
FMAP   2
PLAN    5
SIZE     0.12   0.16   0.16
ACTA
EQIV $1  -x+1/2, -y, z-1/2
HTAB  N1   Cl1_$1
HTAB
BOND   $H
DFIX 0.88 0.02 N1 H1N
L.S.   6
TEMP  -153.00
WGHT    0.027000    0.217800
FVAR       1.15030
C1    1    0.121071    0.250000    0.395380    10.50000    0.01415    0.02243 =
         0.01285    0.00000    0.00209    0.00000
C2    1    0.184870    0.083366    0.444965    11.00000    0.01717    0.01719 =
         0.01682   -0.00262    0.00092   -0.00141
AFIX  43
H2    2    0.142501   -0.030523    0.412282    11.00000   -1.20000
AFIX   0
C3    1    0.309696    0.082813    0.541620    11.00000    0.01640    0.01579 =
         0.01656    0.00090    0.00205    0.00160
AFIX  43
H3    2    0.352443   -0.030543    0.575012    11.00000   -1.20000
AFIX   0
C4    1    0.370861    0.250000    0.588549    10.50000    0.01288    0.01965 =
         0.01189    0.00000    0.00014    0.00000
N1    3    0.000996    0.250000    0.293687    10.50000    0.02218    0.02239 =
         0.02447    0.00000   -0.00823    0.00000
CL1   4    0.530947    0.250000    0.706426    10.50000    0.01631    0.01993 =
         0.01690    0.00000   -0.00339    0.00000
H1N   2   -0.052825    0.147774    0.286165    11.00000    0.03691
HKLF    4  1.0  0.00  1.00  0.00  1.00  0.00  0.00  0.00  0.00 -1.00
 
REM  2008lsh024 in Pnma
REM R1 =  0.0244 for    678 Fo > 4sig(Fo)  and  0.0254 for all    704 data
REM     47 parameters refined using      1 restraints
 
END
 
WGHT      0.0240      0.2161
REM Highest difference peak  0.296,  deepest hole -0.231,  1-sigma level  0.052
Q1    1   0.2427  0.0937  0.4959  11.00000  0.05    0.30
Q2    1   0.3398  0.1618  0.5716  11.00000  0.05    0.25
Q3    1   0.1613  0.1663  0.4232  11.00000  0.05    0.25
Q4    1   0.0686  0.0082  0.2274  11.00000  0.05    0.11
Q5    1   0.1527 -0.0040  0.3080  11.00000  0.05    0.11