TITL s92 in P2(1)/c
CELL 0.71073   7.824  12.991   7.620  90.00 104.97  90.00
ZERR    4.00   0.002   0.003   0.002   0.00   0.03   0.00
LATT  1
SYMM -X, .5+Y, .5-Z
SFAC C H N O S
UNIT 24 32 8 8 4
ACTA
L.S.       4
FMAP 2
PLAN 10
BOND
WGHT    0.043800    0.266200
FVAR       0.55560
S1      5   0.60449   0.83868   0.04022    11.00000     0.02051   0.02709 =
        0.01654  -0.00177   0.00060  -0.00362
O1      4   0.59752   0.72874   0.01663    11.00000     0.03181   0.02756 =
        0.02760  -0.00672   0.00372  -0.00784
O2      4   0.56360   0.90303  -0.11979    11.00000     0.02922   0.03678 =
        0.01693   0.00183   0.00097  -0.00403
N1      3   1.31603   0.95149   0.48847    11.00000     0.02047   0.04099 =
        0.02977  -0.00384  -0.00108  -0.00228
N2      3   0.45935   0.86704   0.15048    11.00000     0.01937   0.03515 =
        0.02096   0.00161   0.00267  -0.00114
C1      1   1.14973   0.92395   0.38740    11.00000     0.01662   0.03180 =
        0.01986  -0.00454   0.00448   0.00025
C2      1   1.08403   0.82483   0.39307    11.00000     0.02311   0.02985 =
        0.03497   0.00808  -0.00082   0.00414
C3      1   0.91885   0.79857   0.28625    11.00000     0.02543   0.02067 =
        0.03785   0.00196   0.00340  -0.00006
C4      1   0.81640   0.87088   0.17061    11.00000     0.01728   0.02368 =
        0.01760  -0.00156   0.00238  -0.00188
C5      1   0.88025   0.97015   0.16515    11.00000     0.02365   0.02697 =
        0.03178   0.00736   0.00008  -0.00116
C6      1   1.04559   0.99593   0.27306    11.00000     0.02508   0.02488 =
        0.03818   0.00287   0.00118  -0.00588
H1A     2   1.33960   1.01476   0.50316    11.00000     0.04897
H1B     2   1.36631   0.91454   0.58248    11.00000     0.05169
H2A     2   0.45263   0.93306   0.16024    11.00000     0.03771
H2B     2   0.47677   0.83522   0.25847    11.00000     0.03911
H2      2   1.15432   0.77335   0.46405    11.00000     0.04926
H3      2   0.86945   0.73083   0.29328    11.00000     0.04562
H5      2   0.81119   1.02379   0.09097    11.00000     0.03858
H6      2   1.08896   1.06318   0.26554    11.00000     0.04378
HKLF 4 1   0.0000 0.0000 1.0000   0.0000-1.0000 0.0000   1.0000 0.0000 0.0000
 
REM  s92 in P2(1)/c
REM R1 =  0.0359 for   1438 Fo > 4sig(Fo)  and  0.0465 for all   1704 data
REM    132 parameters refined using      0 restraints
 
END  
     
WGHT      0.0438      0.2662 
Q1    1   0.9736  0.9772  0.2129  11.00000  0.05    0.25
Q2    1   1.3888  0.9852  0.4473  11.00000  0.05    0.25
Q3    1   1.0830  1.0225  0.2328  11.00000  0.05    0.25
Q4    1   1.1913  0.6628  0.3913  11.00000  0.05    0.22
Q5    1   1.0965  0.9552  0.3212  11.00000  0.05    0.22
Q6    1   1.1882  1.0686  0.2801  11.00000  0.05    0.22
Q7    1   1.0385  1.0843  0.0885  11.00000  0.05    0.22
Q8    1   0.8472  1.0035 -0.0045  11.00000  0.05    0.21
Q9    1   0.9030  1.0825 -0.0607  11.00000  0.05    0.21
Q10   1   1.2010  0.9016  0.1669  11.00000  0.05    0.20