TITL 07skc0003cmcm in Cmcm
CELL  0.71073   6.8156  12.7537  14.1899   90.000   90.000   90.000
ZERR     8.00   0.0006   0.0012   0.0011    0.000    0.000    0.000
LATT   7
SYMM  - X, - Y, 1/2 + Z
SYMM  - X,   Y, 1/2 - Z
SYMM    X, - Y, - Z
SFAC  C    H    N    O
UNIT  40   72   8    20
MERG   2
OMIT    -3.00  55.00
SHEL   7   0.77
HTAB   O1A  O22
HTAB   N21  O1B
EQIV_$1  x, y, -z+3/2
MPLA  C1  O1A  O1B
MPLA  C1_$1  O1A_$1  O1B_$1
FMAP   2
PLAN   10
SIZE     0.01   0.07   0.15
ACTA
BOND   $H
L.S.   4
TEMP  -153.00
WGHT    0.021500    2.194000
FVAR       0.64748
MOLE    1
C1    1    0.000000    0.304078    0.485152    10.50000    0.02872    0.02724 =
         0.02251    0.00114    0.00000    0.00000
C2    1    0.000000    0.375013    0.569747    10.50000    0.03128    0.02432 =
         0.02233    0.00133    0.00000    0.00000
AFIX  23
H2A   2   -0.117421    0.420640    0.567511    10.50000   -1.20000
H2B   2    0.117421    0.420640    0.567511    10.50000   -1.20000
AFIX   0
C3    1    0.000000    0.314082    0.661752    10.50000    0.03038    0.02168 =
         0.01921    0.00113    0.00000    0.00000
AFIX  23
H3A   2    0.117237    0.268285    0.663307    10.50000   -1.20000
H3B   2   -0.117237    0.268285    0.663306    10.50000   -1.20000
AFIX   0
C4    1    0.000000    0.383058    0.750000    10.25000    0.02864    0.02505 =
         0.02093    0.00000    0.00000    0.00000
AFIX  23
H4A   2   -0.117655    0.428581    0.750000    10.25000   -1.20000
H4B   2    0.117655    0.428581    0.750000    10.25000   -1.20000
AFIX   0
O1B   4    0.000000    0.209105    0.489862    10.50000    0.06097    0.02363 =
         0.02395   -0.00054    0.00000    0.00000
O1A   4    0.000000    0.356544    0.404221    10.50000    0.05322    0.02475 =
         0.01878   -0.00050    0.00000    0.00000
AFIX  83
H1    2    0.000000    0.313943    0.359074    10.50000   -1.50000
AFIX   0
MOLE    2
C22   1    0.000000    0.139896    0.250000    10.25000    0.02790    0.02091 =
         0.02583    0.00000    0.00000    0.00000
C25   1    0.000000   -0.031462    0.304459    10.50000    0.04589    0.02219 =
         0.03360    0.00063    0.00000    0.00000
AFIX  23
H25A  2   -0.118337   -0.066673    0.329666    10.50000   -1.20000
H25B  2    0.118337   -0.066672    0.329666    10.50000   -1.20000
AFIX   0
N21   3    0.000000    0.079813    0.327413    10.50000    0.04042    0.02276 =
         0.02349   -0.00013    0.00000    0.00000
AFIX  43
H21   2    0.000000    0.104639    0.385276    10.50000   -1.20000
AFIX   0
O22   4    0.000000    0.239214    0.250000    10.25000    0.03750    0.02088 =
         0.02023    0.00000    0.00000    0.00000
HKLF    4
 
REM  07skc0003cmcm in Cmcm
REM R1 =  0.0591 for    578 Fo > 4sig(Fo)  and  0.0896 for all    800 data
REM     55 parameters refined using      0 restraints
 
END
 
WGHT      0.0213      2.1920
REM Highest difference peak  0.307,  deepest hole -0.300,  1-sigma level  0.058
Q1    1   0.0000  0.3393  0.2500  10.25000  0.05    0.31
Q2    1   0.0000  0.0130  0.4269  10.50000  0.05    0.26
Q3    1   0.0000  0.3515  0.7021  10.50000  0.05    0.25
Q4    1   0.0000  0.1901  0.3443  10.50000  0.05    0.25
Q5    1   0.0000 -0.1075  0.3479  10.50000  0.05    0.25
Q6    1   0.0000  0.0877  0.4837  10.50000  0.05    0.23
Q7    1   0.0000  0.3446  0.6178  10.50000  0.05    0.23
Q8    1   0.0000  0.0383  0.5272  10.50000  0.05    0.21
Q9    1   0.0598  0.1914  0.2500  10.50000  0.05    0.19
Q10   1   0.0000  0.4619  0.5270  10.50000  0.05    0.19