TITL 06skc0077p212121 in P2(1)2(1)2(1)
CELL  0.71073   5.0003   5.9383  19.9866   90.000   90.000   90.000
ZERR     4.00   0.0003   0.0002   0.0010    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    O
UNIT  16   24   24
MERG   4
OMIT    -3.00  55.00
SHEL  7  0.77
HTAB  O3  O4A
EQIV_$1 x-1/2, -y+5/2, -z
HTAB  O1B O1A_$1
EQIV_$2 x+1, y, z
HTAB  O2 O1B_$2
EQIV_$3 -x+2, y+1/2, -z+1/2
HTAB  O3 O4A_$3
EQIV_$4 x, y-1, z
HTAB  O4B O3_$4
FMAP   2
PLAN    5
SIZE     0.06   0.08   0.12
ACTA
BOND   $H
L.S.   4
TEMP  -153.00
WGHT    0.008700    0.684900
FVAR       1.19716
MOLE    1
C1    1    0.580206    0.989503    0.050119    11.00000    0.01609    0.01666 =
         0.00927   -0.00184   -0.00400   -0.00193
C2    1    0.647087    0.767837    0.083882    11.00000    0.01239    0.01229 =
         0.01468   -0.00122   -0.00015   -0.00039
AFIX  13
H2    2    0.535145    0.646988    0.063151    11.00000   -1.20000
AFIX   0
C3    1    0.584674    0.776095    0.159395    11.00000    0.01675    0.01270 =
         0.01463   -0.00045   -0.00090    0.00063
AFIX  13
H3    2    0.387025    0.789494    0.165903    11.00000   -1.20000
AFIX   0
C4    1    0.681310    0.556394    0.190084    11.00000    0.01792    0.01339 =
         0.01110    0.00154    0.00304   -0.00053
O1A   3    0.749746    1.100082    0.021763    11.00000    0.01358    0.01985 =
         0.02060    0.00534    0.00044   -0.00194
O1B   3    0.325435    1.044444    0.056339    11.00000    0.01351    0.01451 =
         0.02085    0.00475   -0.00132    0.00040
AFIX 147
H1    2    0.292710    1.158080    0.032687    11.00000   -1.50000
AFIX   0
O2    3    0.919052    0.712459    0.074201    11.00000    0.01610    0.01463 =
         0.02411    0.00427    0.00371    0.00305
AFIX 147
H2A   2    1.009293    0.831176    0.070664    11.00000   -1.50000
AFIX   0
O3    3    0.712636    0.962568    0.189451    11.00000    0.02548    0.00820 =
         0.02003   -0.00041   -0.00667   -0.00122
AFIX 147
H3A   2    0.832819    0.916750    0.215470    11.00000   -1.50000
AFIX   0
O4A   3    0.851467    0.552195    0.232674    11.00000    0.02457    0.01633 =
         0.02235    0.00257   -0.00776    0.00209
O4B   3    0.559297    0.381472    0.163519    11.00000    0.03011    0.01015 =
         0.02114    0.00099   -0.00531   -0.00064
AFIX 147
H4B   2    0.618367    0.262636    0.180878    11.00000   -1.50000
HKLF    4
 
REM  06skc0077p212121 in P2(1)2(1)2(1)
REM R1 =  0.0406 for    730 Fo > 4sig(Fo)  and  0.0504 for all    832 data
REM     95 parameters refined using      0 restraints
 
END
 
WGHT      0.0090      0.6844
REM Highest difference peak  0.246,  deepest hole -0.265,  1-sigma level  0.064
Q1    1   0.9148  1.0283  0.1441  11.00000  0.05    0.25
Q2    1   0.7066  1.1608  0.0787  11.00000  0.05    0.24
Q3    1   0.8920  0.7562  0.2546  11.00000  0.05    0.24
Q4    1   0.7347  1.2014 -0.0075  11.00000  0.05    0.23
Q5    1   0.7670  0.9034  0.2837  11.00000  0.05    0.22