TITL 06skc0003p212121 in P2(1)2(1)2(1)
CELL  0.71073   6.0084   8.1526   9.6903   90.000   90.000   90.000
ZERR     4.00   0.0008   0.0013   0.0013    0.000    0.000    0.000
LATT  -1
SYMM  1/2 - X, - Y, 1/2 + Z
SYMM  - X, 1/2 + Y, 1/2 - Z
SYMM  1/2 + X, 1/2 - Y, - Z
SFAC  C    H    N
UNIT  16   24   8
MERG   4
OMIT    -3.00  55.00
SHEL   7   0.77
EQIV_$1  -x+1/2, -y+1, z+1/2
HTAB   N2  N5_$1
FMAP   2
PLAN    5
SIZE     0.02   0.04   0.10
ACTA
BOND   $H
L.S.   8
TEMP  -153.00
WGHT    0.069900
FVAR       1.53739
MOLE    1
C1    1    0.207229    0.516685    0.413949    11.00000    0.03683    0.02860 =
         0.02528    0.00047   -0.00179   -0.00483
C3    1    0.484754    0.365012    0.486425    11.00000    0.03359    0.03606 =
         0.02597    0.00257   -0.00153    0.00347
AFIX  43
H3    2    0.591436    0.312457    0.543703    11.00000   -1.20000
AFIX   0
C4    1    0.465825    0.352031    0.347330    11.00000    0.04108    0.04472 =
         0.02776   -0.00039    0.00436    0.00777
AFIX  43
H4    2    0.558213    0.286355    0.290089    11.00000   -1.20000
AFIX   0
C6    1    0.014341    0.630264    0.417954    11.00000    0.04537    0.04420 =
         0.03504   -0.00006    0.00014    0.00949
AFIX 137
H6A   2   -0.001900    0.683976    0.328042    11.00000   -1.50000
H6B   2    0.038782    0.713466    0.489355    11.00000   -1.50000
H6C   2   -0.121244    0.568357    0.439110    11.00000   -1.50000
AFIX   0
N2    3    0.319800    0.468648    0.527189    11.00000    0.03804    0.02956 =
         0.01945   -0.00054   -0.00002    0.00075
AFIX  43
H2    2    0.291606    0.498975    0.612572    11.00000    0.06703
AFIX   0
N5    3    0.292304    0.448503    0.301503    11.00000    0.03963    0.04000 =
         0.02067    0.00222    0.00133    0.00180
HKLF    4
 
REM  06skc0003p212121 in P2(1)2(1)2(1)
REM R1 =  0.0534 for    526 Fo > 4sig(Fo)  and  0.0728 for all    659 data
REM     57 parameters refined using      0 restraints
 
END
 
WGHT      0.0766      0.0459
REM Highest difference peak  0.165,  deepest hole -0.207,  1-sigma level  0.046
Q1    1  -0.1443  0.5675  0.3483  11.00000  0.05    0.16
Q2    1   0.4924  0.2641  0.2950  11.00000  0.05    0.15
Q3    1   0.0471  0.8269  0.4101  11.00000  0.05    0.14
Q4    1   0.5026  0.5759  0.2959  11.00000  0.05    0.14
Q5    1  -0.2631  0.4567  0.3191  11.00000  0.05    0.14