TITL 2008sjc0003 in I-4
CELL  0.71073  12.5009  12.5009   6.9133   90.000   90.000   90.000
ZERR     2.00   0.0001   0.0001   0.0001    0.000    0.000    0.000
LATT  -2
SYMM  - X, - Y,   Z
SYMM    Y, - X, - Z
SYMM  - Y,   X, - Z
SFAC  C    H    N    CU   P    F
UNIT  40   40   8    2    2    12
MERG   2
OMIT    -3.00  55.00
OMIT     1   2   1
OMIT    -2   1   1
FMAP   2
PLAN   10
SIZE     0.12   0.15   0.60
ACTA
BOND
L.S.   4
TEMP  -153.00
WGHT    0.036800    0.307700
FVAR       0.83475
C1    1    0.284570    0.553872    0.834157    11.00000    0.02018    0.01953 =
         0.03102   -0.00016   -0.00065   -0.00257
AFIX  43
H1    2    0.259355    0.504621    0.928353    11.00000   -1.20000
AFIX   0
C2    1    0.211649    0.600026    0.710652    11.00000    0.01987    0.02558 =
         0.03595   -0.00573   -0.00429    0.00039
AFIX  43
H2    2    0.137984    0.581873    0.718565    11.00000   -1.20000
AFIX   0
C3    1    0.246978    0.673239    0.574727    11.00000    0.02948    0.03317 =
         0.02690   -0.00095   -0.00524    0.00873
AFIX  43
H3    2    0.198385    0.705336    0.486444    11.00000   -1.20000
AFIX   0
C4    1    0.354729    0.698622    0.570364    11.00000    0.03314    0.03341 =
         0.02665    0.00679    0.00513    0.00560
AFIX  43
H4    2    0.381061    0.750568    0.482086    11.00000   -1.20000
AFIX   0
C5    1    0.423226    0.647336    0.696131    11.00000    0.02007    0.02745 =
         0.02879    0.00398    0.00450    0.00077
AFIX  43
H5    2    0.497339    0.663727    0.689420    11.00000   -1.20000
AFIX   0
N1    3    0.390523    0.575440    0.827543    11.00000    0.01828    0.01959 =
         0.02608   -0.00042   -0.00028    0.00068
CU1   4    0.500000    0.500000    1.000000    10.25000    0.01944    0.01944 =
         0.02863    0.00000    0.00000    0.00000
P1    5    0.500000    1.000000    0.750000    10.25000    0.02009    0.02009 =
         0.02023    0.00000    0.00000    0.00000
F1    6    0.500000    1.000000    0.518501    10.50000    0.06988    0.04876 =
         0.02220    0.00000    0.00000    0.00982
F2    6    0.534663    0.877836    0.749956    11.00000    0.07483    0.02514 =
         0.06068    0.00399   -0.00320    0.01255
HKLF    4
 
REM  2008sjc0003 in I-4
REM R1 =  0.0250 for   1205 Fo > 4sig(Fo)  and  0.0263 for all   1236 data
REM     73 parameters refined using      0 restraints
 
END
 
WGHT      0.0361      0.2393
REM Highest difference peak  0.273,  deepest hole -0.380,  1-sigma level  0.069
Q1    1   0.4631  0.8814  0.7570  11.00000  0.05    0.27
Q2    1   0.0373  0.6208  0.7530  11.00000  0.05    0.26
Q3    1   0.5000  1.0000  0.2500  10.25000  0.05    0.20
Q4    1   0.4026  0.6261  0.3836  11.00000  0.05    0.19
Q5    1   0.1198  0.5466  0.7519  11.00000  0.05    0.19
Q6    1   0.3896  0.7087  0.3395  11.00000  0.05    0.18
Q7    1   0.2197  0.6438  0.6575  11.00000  0.05    0.16
Q8    1   0.2008  0.5815  0.6839  11.00000  0.05    0.16
Q9    1   0.4628  0.7826  0.3707  11.00000  0.05    0.15
Q10   1   0.2617  0.5396  0.6032  11.00000  0.05    0.15