TITL 2007jmw0002 in P2(1)/c
CELL  0.71073  10.0118   4.3353  16.6170   90.000  106.290   90.000
ZERR     4.00   0.0008   0.0003   0.0014    0.000    0.002    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    O    S
UNIT  28   24   12   4
MERG   0
OMIT    -3.00  50.00
OMIT     1   2  -2
FMAP   2
PLAN    5
SIZE     0.01   0.06   0.25
ACTA
BOND   $H
L.S.  10
TEMP  -153.00
WGHT    0.057800    3.073200
EXTI    0.023729
BASF   0.28925
FVAR       1.01044
C1    1    0.226285    0.889582    0.255384    11.00000    0.02212    0.02816 =
         0.01370   -0.00104    0.00223   -0.00159
C2    1    0.227878    0.926813    0.337929    11.00000    0.01862    0.02179 =
         0.01600   -0.00157    0.00353   -0.00591
C3    1    0.139052    1.035442    0.450913    11.00000    0.02590    0.03569 =
         0.00963   -0.00097    0.00464   -0.00341
AFIX  23
H3A   2    0.091190    0.838084    0.454320    11.00000   -1.20000
H3B   2    0.089693    1.201401    0.471897    11.00000   -1.20000
AFIX   0
C4    1    0.286756    1.017762    0.504546    11.00000    0.03167    0.02873 =
         0.01388   -0.00249    0.00229   -0.00070
AFIX  23
H4A   2    0.334514    1.214733    0.500540    11.00000   -1.20000
H4B   2    0.287702    0.988246    0.563781    11.00000   -1.20000
AFIX   0
C5    1    0.338783    0.765195    0.393960    11.00000    0.02115    0.02641 =
         0.01013    0.00233   -0.00243   -0.00506
C6    1    0.419728    0.608563    0.353713    11.00000    0.02025    0.02882 =
         0.01923    0.00257    0.00064    0.00199
AFIX  43
H6    2    0.498446    0.487960    0.381370    11.00000   -1.20000
AFIX   0
C7    1    0.131747    1.028730    0.182819    11.00000    0.02295    0.03910 =
         0.01633   -0.00078    0.00254   -0.00307
AFIX  43
H7    2    0.059465    1.155513    0.191265    11.00000   -1.20000
AFIX   0
O1    3    0.134263    1.097716    0.363597    11.00000    0.02246    0.03314 =
         0.01309    0.00168    0.00397    0.00355
O2    3    0.361595    0.765959    0.479104    11.00000    0.02817    0.02798 =
         0.01249    0.00305    0.00297    0.00414
O3    3    0.138507    0.994176    0.110875    11.00000    0.03591    0.04040 =
         0.01139    0.00127    0.00140   -0.00239
S1    4    0.361473    0.656825    0.246928    11.00000    0.02214    0.03277 =
         0.01289   -0.00091    0.00323   -0.00028
HKLF    5
 
REM  2007jmw0002 in P2(1)/c
REM R1 =  0.0727 for   3616 Fo > 4sig(Fo)  and  0.0913 for all   4407 data
REM    102 parameters refined using      0 restraints
 
END
 
WGHT      0.0579      3.0661
REM Highest difference peak  0.525,  deepest hole -1.033,  1-sigma level  0.121
Q1    1   0.3607  0.3240  0.2383  11.00000  0.05    0.53
Q2    1   0.2768  0.7746  0.2446  11.00000  0.05    0.51
Q3    1   0.2194  1.2617  0.3579  11.00000  0.05    0.50
Q4    1   0.2786  0.5379  0.2433  11.00000  0.05    0.46
Q5    1   0.0466  1.0926  0.1980  11.00000  0.05    0.44