TITL clav002 in P1
CELL 0.71073  10.3632  11.2217  11.5003 117.744 107.588  95.622
ZERR    1.00   0.0008   0.0009   0.0009   0.001   0.001   0.001
LATT -1
SFAC C  H  O  P  S  Ru
UNIT 51  38  6  2  2  1
L.S. 10
BOND
OMIT 3 0 -4
OMIT -1 1 -2
OMIT 1 2 -2
OMIT 0 0 -1
FMAP 2
ACTA 50
PLAN 20
SIZE 0.151 0.218 0.331
TEMP -23.150
CONF
WGHT      0.0381      0.1386 
FVAR       0.21444
RU1   6    0.055494    0.835195   -0.143304    11.00000    0.01670    0.02409 =
         0.01722    0.01157    0.00580    0.00498
P1    4   -0.119260    0.644522   -0.207093    11.00000    0.02383    0.02347 =
         0.02018    0.01183    0.00859    0.00411
P2    4   -0.011381    1.011780    0.002592    11.00000    0.01832    0.02476 =
         0.01950    0.01185    0.00702    0.00643
S1    5    0.009623    0.665201   -0.428350    11.00000    0.02519    0.02992 =
         0.02039    0.01118    0.01126    0.00680
S2    5    0.324703    1.098861   -0.005439    11.00000    0.02447    0.03311 =
         0.02882    0.00873    0.01174   -0.00193
O1    3    0.127144    0.683555   -0.303649    11.00000    0.02033    0.03422 =
         0.02806    0.01203    0.00837    0.00879
O2    3   -0.053501    0.782358   -0.371128    11.00000    0.02749    0.02905 =
         0.02104    0.01339    0.00823    0.00856
O3    3    0.043768    0.647053   -0.545835    11.00000    0.05470    0.04547 =
         0.02850    0.01577    0.02513    0.00729
O4    3    0.195246    0.993339   -0.131915    11.00000    0.02849    0.03122 =
         0.02348    0.01017    0.01191   -0.00161
O5    3    0.385153    1.194942   -0.036583    11.00000    0.06359    0.04787 =
         0.04659    0.01234    0.03198   -0.01588
O6    3    0.419691    1.034928    0.049760    11.00000    0.02958    0.05010 =
         0.05287    0.01107    0.00652    0.01341
C1    1    0.167504    0.839684    0.019510    11.00000    0.02454    0.02985 =
         0.02431    0.01507    0.01018    0.00793
C2    1    0.247616    0.835814    0.123027    11.00000    0.02872    0.05018 =
         0.03340    0.02617    0.00968    0.01247
C3    1    0.330663    0.836858    0.239738    11.00000    0.02416    0.04521 =
         0.03136    0.02668    0.00493    0.00495
C4    1    0.399836    0.628806    0.094668    11.00000    0.03842    0.05140 =
         0.04433    0.02820    0.00679    0.01021
AFIX  43
H4    2    0.327730    0.613908    0.012323    11.00000   -1.20000
AFIX   0
C5    1    0.485979    0.540809    0.081380    11.00000    0.06197    0.04804 =
         0.05751    0.02539    0.01972    0.02134
AFIX  43
H5    2    0.472933    0.466807   -0.009419    11.00000   -1.20000
AFIX   0
C6    1    0.591393    0.562477    0.202590    11.00000    0.05392    0.06505 =
         0.09329    0.06016    0.03415    0.03472
AFIX  43
H6    2    0.649827    0.502489    0.193789    11.00000   -1.20000
AFIX   0
C7    1    0.611912    0.670601    0.335853    11.00000    0.03751    0.07973 =
         0.05906    0.05190    0.01232    0.02082
AFIX  43
H7    2    0.684231    0.684745    0.417664    11.00000   -1.20000
AFIX   0
C8    1    0.525675    0.758420    0.348953    11.00000    0.03355    0.06250 =
         0.04187    0.03650    0.01059    0.01422
AFIX  43
H8    2    0.539410    0.832022    0.440217    11.00000   -1.20000
AFIX   0
C9    1    0.418494    0.739279    0.228506    11.00000    0.02616    0.04432 =
         0.03556    0.02750    0.00800    0.00606
C10   1    0.300717    0.897328    0.467476    11.00000    0.04179    0.06472 =
         0.03674    0.03415    0.01479    0.01916
AFIX  43
H10   2    0.285111    0.802424    0.440254    11.00000   -1.20000
AFIX   0
C11   1    0.293619    0.995656    0.594762    11.00000    0.05661    0.09276 =
         0.03814    0.03923    0.02139    0.02812
AFIX  43
H11   2    0.273505    0.966848    0.653701    11.00000   -1.20000
AFIX   0
C12   1    0.315805    1.134342    0.634683    11.00000    0.05761    0.08192 =
         0.03579    0.02149    0.01323    0.02925
AFIX  43
H12   2    0.309757    1.199840    0.720131    11.00000   -1.20000
AFIX   0
C13   1    0.347091    1.177777    0.549115    11.00000    0.05286    0.05146 =
         0.04517    0.01705    0.00014    0.01709
AFIX  43
H13   2    0.364585    1.273170    0.578009    11.00000   -1.20000
AFIX   0
C14   1    0.352695    1.082393    0.422459    11.00000    0.03359    0.05062 =
         0.03589    0.02589    0.00201    0.00619
AFIX  43
H14   2    0.371040    1.112200    0.363538    11.00000   -1.20000
AFIX   0
C15   1    0.331202    0.940971    0.380740    11.00000    0.02690    0.05066 =
         0.02911    0.02520    0.00499    0.01126
C16   1   -0.117626    0.510336   -0.486707    11.00000    0.02365    0.02559 =
         0.02305    0.00949    0.00770    0.01085
C17   1   -0.169738    0.402221   -0.630566    11.00000    0.03535    0.03534 =
         0.02491    0.00978    0.01456    0.01325
AFIX  43
H17   2   -0.139184    0.412891   -0.695142    11.00000   -1.20000
AFIX   0
C18   1   -0.265532    0.281047   -0.675910    11.00000    0.04245    0.03275 =
         0.03172    0.00120    0.01570    0.00585
AFIX  43
H18   2   -0.301862    0.208603   -0.772538    11.00000   -1.20000
AFIX   0
C19   1   -0.309558    0.263952   -0.581005    11.00000    0.04185    0.02691 =
         0.04962    0.00686    0.01719    0.00079
AFIX  43
H19   2   -0.373215    0.179043   -0.612777    11.00000   -1.20000
AFIX   0
C20   1   -0.260225    0.371302   -0.439743    11.00000    0.04076    0.03135 =
         0.03658    0.01324    0.02032    0.00587
AFIX  43
H20   2   -0.291923    0.359334   -0.376403    11.00000   -1.20000
AFIX   0
C21   1   -0.163338    0.498069   -0.389556    11.00000    0.02373    0.02427 =
         0.02742    0.01109    0.00805    0.00592
C22   1   -0.331962    0.752039   -0.286297    11.00000    0.02386    0.03714 =
         0.02128    0.00794    0.00363    0.00438
AFIX  43
H22   2   -0.268864    0.790000   -0.312483    11.00000   -1.20000
AFIX   0
C23   1   -0.462325    0.779450   -0.304072    11.00000    0.02772    0.05189 =
         0.03330    0.01071    0.00399    0.01241
AFIX  43
H23   2   -0.486467    0.836597   -0.341575    11.00000   -1.20000
AFIX   0
C24   1   -0.554993    0.724542   -0.267830    11.00000    0.02536    0.07530 =
         0.04415    0.01137    0.01124    0.01176
AFIX  43
H24   2   -0.640916    0.747336   -0.275978    11.00000   -1.20000
AFIX   0
C25   1   -0.523066    0.634883   -0.218809    11.00000    0.03103    0.07323 =
         0.05007    0.01253    0.02366   -0.01097
AFIX  43
H25   2   -0.589619    0.593061   -0.198690    11.00000   -1.20000
AFIX   0
C26   1   -0.393413    0.606485   -0.199251    11.00000    0.04101    0.04475 =
         0.03944    0.01605    0.01814   -0.00536
AFIX  43
H26   2   -0.372088    0.545855   -0.165657    11.00000   -1.20000
AFIX   0
C27   1   -0.294715    0.668182   -0.229590    11.00000    0.02077    0.03074 =
         0.02384    0.00655    0.01002    0.00065
C28   1    0.002409    0.474147   -0.123581    11.00000    0.04817    0.04053 =
         0.05790    0.03323    0.00463    0.00540
AFIX  43
H28   2    0.018421    0.435821   -0.208315    11.00000   -1.20000
AFIX   0
C29   1    0.056964    0.434105   -0.022651    11.00000    0.05483    0.05229 =
         0.09211    0.05167   -0.00353    0.00179
AFIX  43
H29   2    0.108891    0.368096   -0.040296    11.00000   -1.20000
AFIX   0
C30   1    0.033261    0.492953    0.102459    11.00000    0.08824    0.07795 =
         0.07251    0.06375   -0.01186   -0.01466
AFIX  43
H30   2    0.070389    0.467390    0.170081    11.00000   -1.20000
AFIX   0
C31   1   -0.042361    0.586223    0.127774    11.00000    0.09333    0.07455 =
         0.04473    0.04449    0.00679   -0.00952
AFIX  43
H31   2   -0.057706    0.624685    0.212874    11.00000   -1.20000
AFIX   0
C32   1   -0.097852    0.626468    0.030926    11.00000    0.06546    0.04740 =
         0.03348    0.02519    0.01047   -0.00328
AFIX  43
H32   2   -0.151052    0.691279    0.049461    11.00000   -1.20000
AFIX   0
C33   1   -0.073744    0.569210   -0.095902    11.00000    0.03865    0.03476 =
         0.03262    0.02341    0.00211   -0.00259
C34   1    0.269350    1.201027    0.133206    11.00000    0.02711    0.02518 =
         0.02432    0.01181    0.00671    0.00329
C35   1    0.373271    1.326512    0.245132    11.00000    0.03063    0.03400 =
         0.03813    0.01329    0.01023   -0.00056
AFIX  43
H35   2    0.460192    1.348011    0.239252    11.00000   -1.20000
AFIX   0
C36   1    0.350918    1.418489    0.362885    11.00000    0.04548    0.02675 =
         0.03463    0.00392    0.00851   -0.00365
AFIX  43
H36   2    0.422677    1.500753    0.437443    11.00000   -1.20000
AFIX   0
C37   1    0.221917    1.389306    0.371153    11.00000    0.04367    0.03272 =
         0.02866    0.00774    0.01039    0.01087
AFIX  43
H37   2    0.204985    1.452477    0.450413    11.00000   -1.20000
AFIX   0
C38   1    0.118637    1.266792    0.262088    11.00000    0.02893    0.02888 =
         0.03121    0.01059    0.01253    0.01042
AFIX  43
H38   2    0.031422    1.248188    0.268503    11.00000   -1.20000
AFIX   0
C39   1    0.139175    1.168365    0.141215    11.00000    0.02466    0.02467 =
         0.02352    0.01268    0.00523    0.00552
C40   1   -0.120072    1.065825   -0.215181    11.00000    0.03759    0.02918 =
         0.03084    0.01654    0.01212    0.01045
AFIX  43
H40   2   -0.056594    1.021154   -0.250271    11.00000   -1.20000
AFIX   0
C41   1   -0.208750    1.114439   -0.289337    11.00000    0.05318    0.04915 =
         0.03809    0.03107    0.00919    0.01101
AFIX  43
H41   2   -0.203109    1.104476   -0.373319    11.00000   -1.20000
AFIX   0
C42   1   -0.303996    1.176490   -0.241984    11.00000    0.03457    0.06486 =
         0.07385    0.05541    0.01065    0.01782
AFIX  43
H42   2   -0.367839    1.203143   -0.296550    11.00000   -1.20000
AFIX   0
C43   1   -0.306360    1.200022   -0.113754    11.00000    0.04300    0.06485 =
         0.08809    0.05568    0.03469    0.03242
AFIX  43
H43   2   -0.368938    1.246686   -0.078908    11.00000   -1.20000
AFIX   0
C44   1   -0.215848    1.154620   -0.035359    11.00000    0.03820    0.04212 =
         0.04601    0.02738    0.02155    0.02045
AFIX  43
H44   2   -0.216309    1.172229    0.052802    11.00000   -1.20000
AFIX   0
C45   1   -0.125268    1.083322   -0.088697    11.00000    0.02142    0.02490 =
         0.02709    0.01484    0.00492    0.00550
C46   1   -0.241123    0.943986    0.068586    11.00000    0.02636    0.02764 =
         0.02654    0.01054    0.01190    0.00615
AFIX  43
H46   2   -0.300905    0.938179   -0.014862    11.00000   -1.20000
AFIX   0
C47   1   -0.298424    0.916314    0.152117    11.00000    0.03440    0.03936 =
         0.04323    0.01662    0.02505    0.00642
AFIX  43
H47   2   -0.396718    0.892669    0.125107    11.00000   -1.20000
AFIX   0
C48   1   -0.211088    0.923645    0.273885    11.00000    0.05991    0.05303 =
         0.04903    0.03044    0.03891    0.01463
AFIX  43
H48   2   -0.250199    0.904008    0.329061    11.00000   -1.20000
AFIX   0
C49   1   -0.067470    0.959414    0.315054    11.00000    0.05248    0.06858 =
         0.03691    0.03524    0.02088    0.01833
AFIX  43
H49   2   -0.008422    0.965299    0.398830    11.00000   -1.20000
AFIX   0
C50   1   -0.008823    0.987141    0.232437    11.00000    0.03510    0.04843 =
         0.03351    0.02680    0.01624    0.01511
AFIX  43
H50   2    0.089595    1.010623    0.260298    11.00000   -1.20000
AFIX   0
C51   1   -0.095589    0.980101    0.109171    11.00000    0.02870    0.02737 =
         0.02343    0.01264    0.01490    0.00876
HKLF 4
 
REM  clav002 in P1
REM R1 =  0.0284 for   9471 Fo > 4sig(Fo)  and  0.0296 for all   9692 data
REM    559 parameters refined using      3 restraints
 
END  
     
WGHT      0.0381      0.1386 
REM Highest difference peak  0.447,  deepest hole -0.230,  1-sigma level  0.055
Q1    1  -0.0226  0.8580 -0.1655  11.00000  0.05    0.45
Q2    1  -0.0045  0.7544 -0.2215  11.00000  0.05    0.42
Q3    1   0.1058  0.9181 -0.0650  11.00000  0.05    0.39
Q4    1   0.1406  0.8199 -0.1174  11.00000  0.05    0.37
Q5    1  -0.0562  1.0576 -0.0448  11.00000  0.05    0.33
Q6    1   0.0636  1.0973  0.0925  11.00000  0.05    0.31
Q7    1   0.0229  0.8388 -0.0832  11.00000  0.05    0.31
Q8    1   0.0628  0.7600 -0.1307  11.00000  0.05    0.30
Q9    1   0.0430  0.9138 -0.1444  11.00000  0.05    0.30
Q10   1   0.4209  1.0861  0.0109  11.00000  0.05    0.29
Q11   1  -0.0357  0.5976  0.0477  11.00000  0.05    0.28
Q12   1   0.0782  0.8313 -0.2099  11.00000  0.05    0.28
Q13   1  -0.0586  1.0105  0.0679  11.00000  0.05    0.27
Q14   1  -0.0020  0.9228 -0.0774  11.00000  0.05    0.27
Q15   1   0.0765  0.6240 -0.3926  11.00000  0.05    0.27
Q16   1  -0.2458  0.2923 -0.5003  11.00000  0.05    0.25
Q17   1  -0.0422  0.7430 -0.1667  11.00000  0.05    0.25
Q18   1   0.0805  0.7237 -0.3303  11.00000  0.05    0.25
Q19   1   0.2926  1.3865  0.3843  11.00000  0.05    0.25
Q20   1  -0.4856  0.7118 -0.2879  11.00000  0.05    0.24
