TITL 06skc0040p-1 in P-1
CELL  0.71073   5.7490   6.5410   9.9030   80.396   78.704   71.706
ZERR     1.00   0.0025   0.0028   0.0045    0.021    0.020    0.025
LATT   1
SFAC  C    H    N    O
UNIT  12   20   2    6
MERG   2
OMIT    -3.00  50.00
OMIT     0   0   1
SHEL     7   0.84
EQIV_$1  x, y+1, z
HTAB   O1A   O22_$1
EQIV_$2   -x+1, -y, -z+1
HTAB   N21   O22_$2
EQIV_$3 -x+1, -y+1, -z
FMAP   2
PLAN   10
SIZE     0.07   0.11   0.16
ACTA
CONF
BOND   $H
L.S.   4
TEMP  -153.00
WGHT    0.124300
FVAR       1.15037
MOLE    1
C1    1    0.576179    0.666694    0.118704    11.00000    0.06601    0.05875 =
         0.05422   -0.01249   -0.01295   -0.03120
C2    1    0.584110    0.570250   -0.009347    11.00000    0.07559    0.06263 =
         0.05055   -0.01827   -0.00615   -0.03283
AFIX  23
H2A   2    0.756298    0.482837   -0.039053    11.00000   -1.20000
H2B   2    0.537286    0.688849   -0.084289    11.00000   -1.20000
AFIX   0
O1A   4    0.732750    0.786394    0.100549    11.00000    0.08026    0.08638 =
         0.05081   -0.02406    0.00106   -0.05228
AFIX 147
H1    2    0.712064    0.847924    0.171785    11.00000    0.07600
AFIX   0
O1B   4    0.446130    0.640907    0.226582    11.00000    0.07678    0.08279 =
         0.05044   -0.02152    0.00417   -0.04554
MOLE    2
C22   1    0.773022    0.082549    0.352545    11.00000    0.05847    0.05669 =
         0.04718   -0.01444   -0.00298   -0.02784
C23   1    0.974704    0.154639    0.256692    11.00000    0.06689    0.06163 =
         0.05148   -0.01461   -0.00294   -0.03177
AFIX  23
H23A  2    0.916893    0.229788    0.168656    11.00000   -1.20000
H23B  2    1.121101    0.029095    0.235795    11.00000   -1.20000
AFIX   0
C24   1    1.039274    0.309886    0.333644    11.00000    0.05914    0.06537 =
         0.05255   -0.01190   -0.00162   -0.03888
AFIX  23
H24A  2    1.207465    0.245881    0.359124    11.00000   -1.20000
H24B  2    1.032457    0.449570    0.275336    11.00000   -1.20000
AFIX   0
C25   1    0.842793    0.342498    0.463547    11.00000    0.05884    0.05663 =
         0.05356   -0.01224   -0.00608   -0.03443
AFIX  23
H25A  2    0.920994    0.316675    0.547859    11.00000   -1.20000
H25B  2    0.727271    0.491066    0.457361    11.00000   -1.20000
AFIX   0
N21   3    0.714444    0.182598    0.465304    11.00000    0.05982    0.05770 =
         0.04840   -0.00900   -0.00054   -0.03695
AFIX  43
H21   2    0.605762    0.154472    0.536203    11.00000    0.02171
AFIX   0
O22   4    0.673285   -0.051038    0.331901    11.00000    0.07042    0.07235 =
         0.05824   -0.02410   -0.00304   -0.04268
HKLF    4
 
REM  06skc0040p-1 in P-1
REM R1 =  0.0724 for    539 Fo > 4sig(Fo)  and  0.1812 for all   1199 data
REM     94 parameters refined using      0 restraints
 
END
 
WGHT      0.1243      0.0000
REM Highest difference peak  0.243,  deepest hole -0.249,  1-sigma level  0.064
Q1    1   0.6161  0.4837  0.2857  11.00000  0.05    0.24
Q2    1   0.5077  0.1073  0.3032  11.00000  0.05    0.24
Q3    1   1.1605  0.4551  0.3323  11.00000  0.05    0.22
Q4    1   1.0071  0.1984  0.5435  11.00000  0.05    0.21
Q5    1   0.6119  0.5866  0.3826  11.00000  0.05    0.19
Q6    1   0.5898  0.9405  0.0019  11.00000  0.05    0.19
Q7    1   0.6949  0.6474 -0.1209  11.00000  0.05    0.17
Q8    1   0.5374  0.3344  0.4171  11.00000  0.05    0.17
Q9    1   0.7843  0.3853  0.1047  11.00000  0.05    0.16
Q10   1   1.0522  0.2451  0.0636  11.00000  0.05    0.16