TITL s92 in Pbca
CELL 0.71073  14.600   5.572  18.483  90.00  90.00  90.00
ZERR    8.00   0.003   0.001   0.004   0.00   0.00   0.00
LATT  1
SYMM .5-X, -Y, .5+Z
SYMM -X, .5+Y, .5-Z
SYMM .5+X, .5-Y, -Z
SFAC C H N O S
UNIT 48 64 16 16 8
ACTA
L.S.       4
FMAP 2
PLAN 10
BOND
WGHT    0.054500    0.742500
FVAR       0.36961
S1      5   0.89586   0.24460   0.55985    11.00000     0.01539   0.01853 =
        0.01728  -0.00077   0.00051   0.00039
O1      4   0.84401   0.02916   0.54526    11.00000     0.02402   0.02247 =
        0.02319  -0.00425  -0.00095  -0.00333
O2      4   0.99238   0.24536   0.54362    11.00000     0.01639   0.02674 =
        0.02518   0.00053   0.00323   0.00265
N1      3   0.86626   0.44472   0.87305    11.00000     0.03461   0.03815 =
        0.02020  -0.00379  -0.00172  -0.00789
N2      3   0.85182   0.45573   0.51079    11.00000     0.02037   0.02416 =
        0.02222   0.00457  -0.00083   0.00178
C1      1   0.87324   0.39798   0.80029    11.00000     0.01668   0.02602 =
        0.01960  -0.00134  -0.00265   0.00249
C2      1   0.83427   0.19120   0.77074    11.00000     0.01875   0.02438 =
        0.02180   0.00284   0.00057  -0.00292
C3      1   0.83820   0.14706   0.69715    11.00000     0.01763   0.01795 =
        0.02295  -0.00152  -0.00122  -0.00250
C4      1   0.88193   0.31023   0.65189    11.00000     0.01543   0.02048 =
        0.01687  -0.00114  -0.00019   0.00146
C5      1   0.92073   0.51911   0.68042    11.00000     0.01944   0.01851 =
        0.02392   0.00141  -0.00046  -0.00110
C6      1   0.91590   0.56307   0.75358    11.00000     0.02163   0.01903 =
        0.02335  -0.00320  -0.00320  -0.00048
H1A     2   0.84462   0.32198   0.89906    11.00000     0.04724
H1B     2   0.90452   0.54810   0.88983    11.00000     0.04222
H2A     2   0.79090   0.49187   0.52216    11.00000     0.03563
H2B     2   0.88598   0.57194   0.50660    11.00000     0.03955
H2      2   0.80520   0.07728   0.80317    11.00000     0.02922
H3      2   0.81249   0.00380   0.67714    11.00000     0.02248
H5      2   0.95031   0.63725   0.64958    11.00000     0.02310
H6      2   0.94139   0.70569   0.77252    11.00000     0.02668
HKLF 4 1   0.0000-1.0000 0.0000  -1.0000 0.0000 0.0000   0.0000 0.0000-1.0000
 
REM  s92 in Pbca
REM R1 =  0.0339 for   1433 Fo > 4sig(Fo)  and  0.0426 for all   1707 data
REM    132 parameters refined using      0 restraints
 
END  
     
WGHT      0.0545      0.7425 
Q1    1   0.8993  0.4593  0.7773  11.00000  0.05    0.27
Q2    1   0.8923  0.2795  0.6187  11.00000  0.05    0.27
Q3    1   0.8788  0.2870  0.9005  11.00000  0.05    0.23
Q4    1   0.8534  0.3069  0.7894  11.00000  0.05    0.22
Q5    1   0.8662  0.2307  0.6708  11.00000  0.05    0.21
Q6    1   0.8081  0.2523  0.9415  11.00000  0.05    0.20
Q7    1   0.9165  0.3427  0.6707  11.00000  0.05    0.18
Q8    1   0.8630  0.0962  0.8708  11.00000  0.05    0.18
Q9    1   0.8266  0.1959  0.7302  11.00000  0.05    0.17
Q10   1   0.8608  0.1434  0.9273  11.00000  0.05    0.17