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