TITL 2005slh112 in Pnnm
CELL  0.71073  11.3361  11.3717   8.3386   90.000   90.000   90.000
ZERR     2.00   0.0002   0.0003   0.0002    0.000    0.000    0.000
LATT   1
SYMM  - X, - Y,   Z
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SYMM  1/2 + X, 1/2 - Y, 1/2 - Z
SFAC  C    H    N    O    P    S    CO
UNIT  28   40   4    8    4    8    2
MERG   2
OMIT    -3.00  55.00
OMIT     2   0   0
OMIT     1   0   1
OMIT     0   1   1
OMIT     0   0   6
OMIT     0   0   2
OMIT     0   3   1
OMIT     4   0   0
OMIT     1   3   2
OMIT     0   3   3
DFIX 0.98 0.01 C1 H1A
DFIX 0.98 0.01 C1 H1B
DFIX 0.98 0.01 C2 H2A
DFIX 0.98 0.01 C2 H2B
FMAP   2
PLAN    5
SIZE     0.06   0.08   0.20
ACTA
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.031900    0.477500
FVAR       0.81962
C1    1    0.758953    0.207178    0.000000    10.50000    0.01521    0.02227 =
         0.02732    0.00000    0.00000    0.00297
AFIX   2
H1A   2    0.770273    0.253370    0.097162    11.00000   -1.50000
H1B   2    0.818408    0.145687    0.000000    10.50000   -1.50000
AFIX   0
C2    1    0.313519    0.157729    0.000000    10.50000    0.01562    0.02197 =
         0.02919    0.00000    0.00000   -0.00429
AFIX   2
H2A   2    0.292702    0.203056    0.095072    11.00000   -1.50000
H2B   2    0.270267    0.083386    0.000000    10.50000   -1.50000
AFIX   0
C3    1    0.250962    0.481193    0.137227    11.00000    0.01101    0.01993 =
         0.01359    0.00191   -0.00122   -0.00028
AFIX  43
H3    2    0.293061    0.476913    0.235564    11.00000   -1.20000
AFIX   0
C4    1    0.129127    0.488006    0.142836    11.00000    0.01092    0.02189 =
         0.01321    0.00245    0.00141   -0.00012
AFIX  43
H4    2    0.089375    0.488559    0.243127    11.00000   -1.20000
AFIX   0
C5    1    0.065020    0.494062    0.000000    10.50000    0.01083    0.01090 =
         0.01486    0.00000    0.00000   -0.00137
N1    3    0.312522    0.480333    0.000000    10.50000    0.00788    0.01476 =
         0.01499    0.00000    0.00000   -0.00047
O1    4    0.644090    0.152381    0.000000    10.50000    0.01644    0.01391 =
         0.02095    0.00000    0.00000    0.00269
O2    4    0.438016    0.129945    0.000000    10.50000    0.01684    0.01394 =
         0.02438    0.00000    0.00000   -0.00259
P1    5    0.530277    0.235243    0.000000    10.50000    0.01251    0.01155 =
         0.01455    0.00000    0.00000    0.00019
S1    6    0.519292    0.331952    0.197485    11.00000    0.01459    0.01546 =
         0.01249    0.00020    0.00046    0.00093
CO1   7    0.500000    0.500000    0.000000    10.25000    0.00667    0.01199 =
         0.01245    0.00000    0.00000    0.00035
HKLF    4
 
REM  2005slh112 in Pnnm
REM R1 =  0.0197 for   1264 Fo > 4sig(Fo)  and  0.0206 for all   1309 data
REM     84 parameters refined using      4 restraints
 
END
 
WGHT      0.0184      0.6708
REM Highest difference peak  0.402,  deepest hole -0.356,  1-sigma level  0.054
Q1    1   0.3666  0.4927  0.0000  10.50000  0.05    0.40
Q2    1   0.0988  0.4825  0.0700  11.00000  0.05    0.33
Q3    1   0.2803  0.4679  0.0620  11.00000  0.05    0.28
Q4    1   0.5205  0.2831  0.0943  11.00000  0.05    0.27
Q5    1   0.1865  0.4951  0.1311  11.00000  0.05    0.27