TITL 2008lsh105 in Pca2(1)
CELL  0.71073  15.6207   5.3929   8.6541   90.000   90.000   90.000
ZERR     4.00   0.0004   0.0001   0.0002    0.000    0.000    0.000
LATT  -1
SYMM  - X, - Y, 1/2 + Z
SYMM  1/2 + X, - Y,   Z
SYMM  1/2 - X,   Y, 1/2 + Z
SFAC  C    H    N    CL
UNIT  28   40   4    4
MERG   2
OMIT    -3.00  55.00
OMIT     0   1   0
OMIT     1   1   2
OMIT     1   1  -2
OMIT     8   0   0
OMIT     7   1   0
OMIT     1   1   0
FMAP   2
PLAN    5
SIZE     0.10   0.20   0.50
ACTA
EQIV $1 -x+1, -y+1, z-1/2
EQIV $2 x, y+1, z
HTAB  N1  Cl1_$1
HTAB N1   Cl1
HTAB N1 Cl1_$2
HTAB
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.019300    0.173100
FVAR       1.60280
C1    1    0.337615    0.821730    0.660233    11.00000    0.01313    0.01421 =
         0.01110   -0.00089    0.00166    0.00388
C2    1    0.311370    1.017753    0.566916    11.00000    0.01922    0.01209 =
         0.01260   -0.00167   -0.00064    0.00142
C3    1    0.223312    1.038907    0.540645    11.00000    0.02140    0.01734 =
         0.01562   -0.00010   -0.00274    0.00422
AFIX  43
H3    2    0.202592    1.171602    0.478887    11.00000   -1.20000
AFIX   0
C4    1    0.165668    0.871279    0.602416    11.00000    0.01617    0.02530 =
         0.01898    0.00016   -0.00109    0.00515
AFIX  43
H4    2    0.106177    0.890497    0.583022    11.00000   -1.20000
AFIX   0
C5    1    0.194160    0.675825    0.692268    11.00000    0.01860    0.02185 =
         0.02045    0.00164    0.00343   -0.00311
AFIX  43
H5    2    0.154511    0.559196    0.732844    11.00000   -1.20000
AFIX   0
C6    1    0.280961    0.650968    0.722839    11.00000    0.02018    0.01497 =
         0.01510    0.00229    0.00121    0.00092
AFIX  43
H6    2    0.301269    0.519042    0.785672    11.00000   -1.20000
AFIX   0
C9    1    0.373276    1.194937    0.492155    11.00000    0.02283    0.01596 =
         0.01721    0.00446   -0.00069   -0.00035
AFIX 137
H9A   2    0.395516    1.121451    0.396682    11.00000   -1.50000
H9B   2    0.420818    1.228099    0.563096    11.00000   -1.50000
H9C   2    0.343791    1.350592    0.468025    11.00000   -1.50000
AFIX   0
N1    3    0.429563    0.795156    0.695013    11.00000    0.01604    0.01151 =
         0.01277    0.00188    0.00013    0.00102
CL1   4    0.474604    0.296725    0.877868    11.00000    0.01577    0.01304 =
         0.01628    0.00157   -0.00323    0.00008
H1N   2    0.459905    0.774566    0.608829    11.00000    0.02404
H2N   2    0.442297    0.663236    0.754445    11.00000    0.03566
H3N   2    0.451219    0.932560    0.749360    11.00000    0.02750
HKLF    4   1 0 0 1 1 0 0 0 1 0
 
REM  2008lsh105 in Pca2(1)
REM R1 =  0.0215 for   1456 Fo > 4sig(Fo)  and  0.0219 for all   1476 data
REM     95 parameters refined using      1 restraints
 
END
 
WGHT      0.0192      0.1742
REM Highest difference peak  0.142,  deepest hole -0.180,  1-sigma level  0.036
Q1    1   0.1957  0.9138  0.5562  11.00000  0.05    0.14
Q2    1   0.5738  0.3096  0.8751  11.00000  0.05    0.14
Q3    1   0.1857  0.7595  0.6138  11.00000  0.05    0.14
Q4    1   0.3169  0.9458  0.6340  11.00000  0.05    0.14
Q5    1   0.3074  0.7537  0.7095  11.00000  0.05    0.13