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  1  6  2  2  1  
L.S. 10
BOND
FMAP 2
PLAN 20
SIZE 0.151 0.218 0.331
FREE Ru1  S1   
DELU
WGHT   0.044100   0.027400 
FVAR 0.214440 
TEMP -23.150
Ru1    6   0.055494   0.835195   0.856696  11.000000   0.016700 = 
           0.024090   0.017220   0.011570   0.005800   0.004980
P1     4  -0.119259   0.644521   0.792906  11.000000   0.023850 = 
           0.023490   0.020190   0.011840   0.008600   0.004120
P2     4  -0.011380   1.011776   1.002589  11.000000   0.018320 = 
           0.024770   0.019510   0.011860   0.007020   0.006420
S1     5   0.009622   0.665200   0.571648  11.000000   0.025200 = 
           0.029930   0.020390   0.011180   0.011260   0.006800
S2     5   0.324704   1.098860   0.994562  11.000000   0.024460 = 
           0.033110   0.028830   0.008730   0.011740  -0.001940
O1     3   0.127145   0.683548   0.696348  11.000000   0.020340 = 
           0.034190   0.027960   0.011960   0.008420   0.008840
O2     3  -0.053503   0.782352   0.628871  11.000000   0.027530 = 
           0.029000   0.021010   0.013360   0.008210   0.008510
O3     3   0.043771   0.647050   0.454165  11.000000   0.054650 = 
           0.045450   0.028460   0.015710   0.025090   0.007310
O4     3   0.195255   0.993353   0.868091  11.000000   0.028510 = 
           0.031250   0.023510   0.010240   0.011990  -0.001550
O5     3   0.385140   1.194942   0.963395  11.000000   0.063570 = 
           0.047820   0.046540   0.012310   0.031950  -0.015900
O6     3   0.419691   1.034928   1.049756  11.000000   0.029580 = 
           0.050130   0.052880   0.011090   0.006550   0.013460
C1     1   0.167502   0.839682   1.019508  11.000000   0.024430 = 
           0.029870   0.024210   0.015050   0.010030   0.007930
C2     1   0.247619   0.835818   1.123038  11.000000   0.028700 = 
           0.050280   0.033210   0.026190   0.009570   0.012500
C3     1   0.330671   0.836858   1.239740  11.000000   0.024170 = 
           0.045320   0.031450   0.026740   0.004980   0.004890
C4     1   0.399849   0.628804   1.094670  11.000000   0.038480 = 
           0.051110   0.044030   0.027890   0.006840   0.010300
AFIX 43
H4     2   0.327746   0.613907   1.012324  11.000000  -1.200000
AFIX 0
C5     1   0.485991   0.540803   1.081378  11.000000   0.062080 = 
           0.048030   0.057690   0.025420   0.019910   0.021310
AFIX 43
H5     2   0.472930   0.466801   0.990574  11.000000  -1.200000
AFIX 0
C6     1   0.591396   0.562442   1.202535  11.000000   0.053990 = 
           0.064460   0.091910   0.059140   0.033760   0.034540
AFIX 43
H6     2   0.649833   0.502455   1.193715  11.000000  -1.200000
AFIX 0
C7     1   0.611920   0.670573   1.335826  11.000000   0.037360 = 
           0.080180   0.059880   0.052650   0.012460   0.020960
AFIX 43
H7     2   0.684235   0.684701   1.417631  11.000000  -1.200000
AFIX 0
C8     1   0.525675   0.758430   1.348954  11.000000   0.033510 = 
           0.062590   0.041860   0.036560   0.010510   0.014180
AFIX 43
H8     2   0.539419   0.832034   1.440220  11.000000  -1.200000
AFIX 0
C9     1   0.418495   0.739276   1.228505  11.000000   0.026120 = 
           0.044410   0.035680   0.027610   0.008010   0.006060
C10    1   0.300720   0.897334   1.467489  11.000000   0.041800 = 
           0.064800   0.036870   0.034330   0.014860   0.019180
AFIX 43
H10    2   0.285128   0.802433   1.440278  11.000000  -1.200000
AFIX 0
C11    1   0.293611   0.995646   1.594747  11.000000   0.056650 = 
           0.092390   0.038080   0.039030   0.021390   0.028060
AFIX 43
H11    2   0.273487   0.966836   1.653682  11.000000  -1.200000
AFIX 0
C12    1   0.315801   1.134338   1.634672  11.000000   0.057570 = 
           0.082110   0.035640   0.021280   0.013160   0.029330
AFIX 43
H12    2   0.309752   1.199837   1.720121  11.000000  -1.200000
AFIX 0
C13    1   0.347091   1.177774   1.549098  11.000000   0.052870 = 
           0.051620   0.044990   0.017130   0.000310   0.017120
AFIX 43
H13    2   0.364587   1.273167   1.577989  11.000000  -1.200000
AFIX 0
C14    1   0.352691   1.082388   1.422448  11.000000   0.033520 = 
           0.050560   0.035950   0.025840   0.001910   0.006160
AFIX 43
H14    2   0.371033   1.112189   1.363522  11.000000  -1.200000
AFIX 0
C15    1   0.331197   0.940967   1.380737  11.000000   0.026880 = 
           0.050730   0.029210   0.025280   0.005000   0.011270
C16    1  -0.117618   0.510343   0.513308  11.000000   0.023590 = 
           0.025600   0.023050   0.009540   0.007740   0.010800
C17    1  -0.169741   0.402216   0.369430  11.000000   0.035290 = 
           0.035200   0.024920   0.009660   0.014480   0.013140
AFIX 43
H17    2  -0.139185   0.412883   0.304853  11.000000  -1.200000
AFIX 0
C18    1  -0.265530   0.281058   0.324093  11.000000   0.042470 = 
           0.032710   0.031730   0.001070   0.015600   0.005920
AFIX 43
H18    2  -0.301864   0.208616   0.227464  11.000000  -1.200000
AFIX 0
C19    1  -0.309558   0.263963   0.418998  11.000000   0.041930 = 
           0.026910   0.049230   0.006840   0.017280   0.000730
AFIX 43
H19    2  -0.373219   0.179055   0.387224  11.000000  -1.200000
AFIX 0
C20    1  -0.260221   0.371303   0.560255  11.000000   0.040680 = 
           0.031130   0.036550   0.013080   0.020200   0.005740
AFIX 43
H20    2  -0.291912   0.359325   0.623594  11.000000  -1.200000
AFIX 0
C21    1  -0.163353   0.498063   0.610448  11.000000   0.023800 = 
           0.024330   0.027250   0.011070   0.008100   0.005980
C22    1  -0.331957   0.752045   0.713696  11.000000   0.023820 = 
           0.037090   0.021320   0.008000   0.003670   0.004390
AFIX 43
H22    2  -0.268869   0.790005   0.687500  11.000000  -1.200000
AFIX 0
C23    1  -0.462329   0.779442   0.695940  11.000000   0.027770 = 
           0.051920   0.033300   0.010620   0.003900   0.012480
AFIX 43
H23    2  -0.486495   0.836595   0.658452  11.000000  -1.200000
AFIX 0
C24    1  -0.554987   0.724482   0.732199  11.000000   0.025060 = 
           0.075950   0.044000   0.010880   0.011260   0.011470
AFIX 43
H24    2  -0.640921   0.747253   0.724055  11.000000  -1.200000
AFIX 0
C25    1  -0.523028   0.634810   0.781224  11.000000   0.031140 = 
           0.072690   0.050100   0.013120   0.023590  -0.010510
AFIX 43
H25    2  -0.589557   0.592964   0.801348  11.000000  -1.200000
AFIX 0
C26    1  -0.393393   0.606479   0.800756  11.000000   0.040650 = 
           0.044860   0.039560   0.016080   0.018180  -0.005290
AFIX 43
H26    2  -0.372033   0.545857   0.834353  11.000000  -1.200000
AFIX 0
C27    1  -0.294710   0.668188   0.770411  11.000000   0.020800 = 
           0.030690   0.023830   0.006550   0.010000   0.000670
C28    1   0.002411   0.474150   0.876424  11.000000   0.048060 = 
           0.040460   0.058040   0.033220   0.004710   0.005490
AFIX 43
H28    2   0.018424   0.435835   0.791690  11.000000  -1.200000
AFIX 0
C29    1   0.056966   0.434089   0.977303  11.000000   0.054980 = 
           0.052550   0.092060   0.051970  -0.003730   0.001720
AFIX 43
H29    2   0.108886   0.368075   0.959619  11.000000  -1.200000
AFIX 0
C30    1   0.033306   0.492890   1.102443  11.000000   0.087910 = 
           0.077450   0.072760   0.063640  -0.011490  -0.013900
AFIX 43
H30    2   0.070447   0.467311   1.170048  11.000000  -1.200000
AFIX 0
C31    1  -0.042329   0.586168   1.127756  11.000000   0.093470 = 
           0.074820   0.044540   0.044450   0.006680  -0.009950
AFIX 43
H31    2  -0.057681   0.624606   1.212852  11.000000  -1.200000
AFIX 0
C32    1  -0.097828   0.626465   1.030937  11.000000   0.065560 = 
           0.047520   0.033400   0.025240   0.010450  -0.003440
AFIX 43
H32    2  -0.151002   0.691298   1.049504  11.000000  -1.200000
AFIX 0
C33    1  -0.073743   0.569200   0.904090  11.000000   0.038680 = 
           0.034760   0.032650   0.023420   0.002130  -0.002630
C34    1   0.269337   1.201017   1.133211  11.000000   0.027020 = 
           0.025210   0.024280   0.011750   0.006780   0.003290
C35    1   0.373277   1.326513   1.245132  11.000000   0.030660 = 
           0.033790   0.037880   0.013030   0.010130  -0.000680
AFIX 43
H35    2   0.460187   1.348019   1.239235  11.000000  -1.200000
AFIX 0
C36    1   0.350926   1.418483   1.362908  11.000000   0.045320 = 
           0.026780   0.034720   0.003960   0.008480  -0.003710
AFIX 43
H36    2   0.422694   1.500731   1.437485  11.000000  -1.200000
AFIX 0
C37    1   0.221915   1.389306   1.371158  11.000000   0.043640 = 
           0.032670   0.028650   0.007700   0.010370   0.010820
AFIX 43
H37    2   0.204975   1.452478   1.450412  11.000000  -1.200000
AFIX 0
C38    1   0.118629   1.266791   1.262077  11.000000   0.028990 = 
           0.028850   0.031160   0.010560   0.012440   0.010410
AFIX 43
H38    2   0.031409   1.248190   1.268484  11.000000  -1.200000
AFIX 0
C39    1   0.139169   1.168364   1.141207  11.000000   0.024610 = 
           0.024640   0.023460   0.012620   0.005270   0.005530
C40    1  -0.120072   1.065816   0.784821  11.000000   0.037620 = 
           0.029240   0.030760   0.016580   0.012080   0.010450
AFIX 43
H40    2  -0.056598   1.021139   0.749725  11.000000  -1.200000
AFIX 0
C41    1  -0.208750   1.114443   0.710674  11.000000   0.053110 = 
           0.049150   0.038130   0.031080   0.009180   0.011080
AFIX 43
H41    2  -0.203105   1.104490   0.626696  11.000000  -1.200000
AFIX 0
C42    1  -0.303996   1.176490   0.758027  11.000000   0.034570 = 
           0.064740   0.073930   0.055380   0.010550   0.017760
AFIX 43
H42    2  -0.367839   1.203150   0.703468  11.000000  -1.200000
AFIX 0
C43    1  -0.306354   1.200005   0.886242  11.000000   0.043040 = 
           0.064860   0.087790   0.055640   0.034680   0.032520
AFIX 43
H43    2  -0.368944   1.246654   0.921081  11.000000  -1.200000
AFIX 0
C44    1  -0.215850   1.154629   0.964640  11.000000   0.038170 = 
           0.042120   0.046070   0.027390   0.021610   0.020480
AFIX 43
H44    2  -0.216301   1.172261   1.052810  11.000000  -1.200000
AFIX 0
C45    1  -0.125269   1.083311   0.911299  11.000000   0.021460 = 
           0.024870   0.027100   0.014820   0.004950   0.005500
C46    1  -0.241118   0.943992   1.068592  11.000000   0.026350 = 
           0.027630   0.026580   0.010510   0.011930   0.006120
AFIX 43
H46    2  -0.300899   0.938189   0.985146  11.000000  -1.200000
AFIX 0
C47    1  -0.298421   0.916317   1.152125  11.000000   0.034430 = 
           0.039360   0.043350   0.016620   0.025120   0.006410
AFIX 43
H47    2  -0.396715   0.892670   1.125113  11.000000  -1.200000
AFIX 0
C48    1  -0.211088   0.923652   1.273888  11.000000   0.059800 = 
           0.053090   0.048830   0.030460   0.038720   0.014650
AFIX 43
H48    2  -0.250202   0.904015   1.329062  11.000000  -1.200000
AFIX 0
C49    1  -0.067470   0.959419   1.315066  11.000000   0.052590 = 
           0.068560   0.036880   0.035240   0.020990   0.018350
AFIX 43
H49    2  -0.008421   0.965308   1.398844  11.000000  -1.200000
AFIX 0
C50    1  -0.008826   0.987143   1.232421  11.000000   0.035030 = 
           0.048500   0.033440   0.026840   0.016170   0.015120
AFIX 43
H50    2   0.089592   1.010624   1.260274  11.000000  -1.200000
AFIX 0
C51    1  -0.095589   0.980100   1.109173  11.000000   0.028650 = 
           0.027370   0.023430   0.012610   0.014870   0.008740
HKLF 4
END 
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    201 restraints
