TITL 2009src0246p21c in P2(1)/c
CELL  0.71073  10.8836   8.4697   7.9738   90.000  102.651   90.000
ZERR     4.00   0.0011   0.0009   0.0007    0.000    0.006    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O    F    CL
UNIT  24   12   4    4    12   4
MERG   2
OMIT    -3.00  55.00
SHEL  7  0.77
FMAP   2
PLAN   10
SIZE     0.17   0.23   0.33
ACTA
BOND   $H
L.S.   4
TEMP  -153.00
WGHT    0.070000    0.024300
FVAR       0.18384
MOLE    1
C2    1    0.197422    0.381969   -0.026445    11.00000    0.02960    0.02734 =
         0.02997    0.00348    0.00619    0.00145
AFIX  43
H2    2    0.198345    0.269959   -0.032311    11.00000   -1.20000
AFIX   0
C3    1    0.290917    0.458768    0.083672    11.00000    0.02483    0.03180 =
         0.02584    0.00159    0.00518    0.00300
C4    1    0.288050    0.625398    0.089440    11.00000    0.02773    0.02952 =
         0.02770   -0.00436    0.00377   -0.00601
AFIX  43
H4    2    0.353167    0.681405    0.164894    11.00000   -1.20000
AFIX   0
C5    1    0.191964    0.705496   -0.013153    11.00000    0.03013    0.02314 =
         0.02882   -0.00158    0.00785   -0.00184
C6    1    0.090061    0.626543   -0.130372    11.00000    0.02709    0.02525 =
         0.03010    0.00242    0.00845   -0.00010
C7    1    0.395672    0.368997    0.191976    11.00000    0.03308    0.03834 =
         0.03156    0.00272    0.00287    0.00204
N1    3    0.102508    0.463984   -0.128366    11.00000    0.02668    0.02468 =
         0.03108   -0.00071   -0.00106   -0.00191
AFIX  43
H1    2    0.044279    0.409414   -0.198744    11.00000   -1.20000
AFIX   0
O6    4   -0.000213    0.691933   -0.224721    11.00000    0.02909    0.02984 =
         0.04227    0.00433   -0.00355    0.00529
F7B   5    0.423682    0.420053    0.353961    11.00000    0.06368    0.07636 =
         0.03219   -0.00789   -0.01167    0.02678
F7C   5    0.503814    0.379776    0.136981    11.00000    0.03008    0.06644 =
         0.06060    0.02272    0.00916    0.01175
CL5   6    0.183437    0.908652   -0.010981    11.00000    0.04918    0.02324 =
         0.04449   -0.00233    0.00946   -0.00195
F7A   5    0.371988    0.214500    0.198817    11.00000    0.04577    0.03784 =
         0.06203    0.01559   -0.00514    0.00373
HKLF    4
 
REM  2009src0246p21c in P2(1)/c
REM R1 =  0.0513 for   1154 Fo > 4sig(Fo)  and  0.0826 for all   1630 data
REM    109 parameters refined using      0 restraints
 
END
 
WGHT      0.0697      0.0284
REM Highest difference peak  0.308,  deepest hole -0.316,  1-sigma level  0.076
Q1    1  -0.0966  0.6385 -0.3730  11.00000  0.05    0.26
Q2    1   0.3050  0.5331  0.0375  11.00000  0.05    0.25
Q3    1   0.2217  0.8117 -0.1781  11.00000  0.05    0.24
Q4    1   0.2362  0.9007 -0.1379  11.00000  0.05    0.23
Q5    1   0.0682  0.3434  0.0031  11.00000  0.05    0.23
Q6    1   0.0119  0.3841 -0.2738  11.00000  0.05    0.23
Q7    1   0.5535  0.4110  0.4751  11.00000  0.05    0.23
Q8    1   0.1809  0.7975  0.0184  11.00000  0.05    0.23
Q9    1   0.0950  0.5648 -0.1074  11.00000  0.05    0.22
Q10   1   0.4169  0.6993  0.0925  11.00000  0.05    0.22