TITL mils028_a.res in P-1 REM Old TITL mils028 in P-1 REM SHELXT solution in P-1: R1 0.168, Rweak 0.019, Alpha 0.059 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C102 Li N O9 Co CELL 1.54178 12.9852 13.0369 25.3459 101.905 90.031 90.023 ZERR 2 0.0003 0.0003 0.0006 0.001 0.001 0.001 LATT 1 SFAC C H Li N O Co UNIT 204 212 2 12 8 2 L.S. 20 PLAN 11 SIZE 0.122 0.187 0.237 TEMP -73.15 CONF BOND list 4 fmap 2 MORE -1 ACTA BOND $H OMIT -2 -3 1 OMIT 0 -1 2 OMIT 0 0 2 OMIT 1 -2 5 OMIT 3 -2 1 OMIT 3 -2 2 WGHT 0.0502 2.1048 FVAR 0.27243 REM REM REM Co1 6 0.601236 0.502045 0.250126 11.00000 0.02859 0.02720 = 0.02392 0.00214 -0.00139 -0.00115 N1 4 0.515632 0.382406 0.259189 11.00000 0.03068 0.03102 = 0.02634 0.00163 -0.00073 -0.00046 N2 4 0.598528 0.530103 0.326016 11.00000 0.02875 0.02816 = 0.02656 0.00199 -0.00212 -0.00056 N3 4 0.689317 0.626550 0.262888 11.00000 0.03113 0.03022 = 0.02820 0.00354 -0.00008 -0.00027 N4 4 0.480030 0.587814 0.240976 11.00000 0.03140 0.03020 = 0.02598 0.00322 -0.00030 0.00020 N5 4 0.598247 0.473304 0.174147 11.00000 0.02871 0.02836 = 0.02748 0.00347 -0.00115 -0.00033 N6 4 0.723171 0.412488 0.237448 11.00000 0.03175 0.03060 = 0.02728 0.00285 -0.00191 -0.00054 C1 1 0.474734 0.291564 0.229817 11.00000 0.03542 0.03176 = 0.02879 0.00013 -0.00061 -0.00440 C2 1 0.428945 0.234949 0.264549 11.00000 0.04344 0.03045 = 0.03343 0.00269 0.00070 -0.00947 AFIX 43 H2 2 0.395768 0.168924 0.254025 11.00000 -1.20000 AFIX 0 C3 1 0.440003 0.291712 0.317665 11.00000 0.03610 0.03148 = 0.03094 0.00482 0.00094 -0.00389 C4 1 0.494658 0.382277 0.312978 11.00000 0.03132 0.03177 = 0.02652 0.00277 0.00029 -0.00100 C5 1 0.542348 0.466808 0.351055 11.00000 0.03012 0.03181 = 0.02897 0.00330 -0.00111 -0.00096 C6 1 0.537715 0.487313 0.407035 11.00000 0.04048 0.04528 = 0.02702 0.00570 0.00091 -0.00839 AFIX 43 H6 2 0.501915 0.441488 0.425336 11.00000 -1.20000 AFIX 0 C7 1 0.586614 0.576280 0.435534 11.00000 0.04268 0.04899 = 0.02463 0.00178 0.00011 -0.00994 AFIX 43 H7 2 0.582509 0.592414 0.473775 11.00000 -1.20000 AFIX 0 C8 1 0.641126 0.641804 0.409362 11.00000 0.04124 0.03891 = 0.02826 -0.00168 -0.00294 -0.00653 AFIX 43 H8 2 0.673110 0.703334 0.429237 11.00000 -1.20000 AFIX 0 C9 1 0.648535 0.616291 0.353275 11.00000 0.02808 0.03418 = 0.02856 0.00154 -0.00097 -0.00094 C10 1 0.702269 0.670099 0.317183 11.00000 0.03208 0.03241 = 0.02740 0.00184 -0.00066 -0.00220 C11 1 0.761738 0.761900 0.323198 11.00000 0.03364 0.03636 = 0.03450 0.00227 -0.00074 -0.00434 C12 1 0.785042 0.772684 0.270614 11.00000 0.03625 0.03527 = 0.03671 0.00573 0.00003 -0.00808 AFIX 43 H12 2 0.824114 0.827861 0.261197 11.00000 -1.20000 AFIX 0 C13 1 0.741172 0.688694 0.234400 11.00000 0.03341 0.03279 = 0.03256 0.00680 0.00059 -0.00369 C14 1 0.403409 0.252733 0.364891 11.00000 0.03540 0.03503 = 0.03210 0.00465 -0.00240 -0.00723 C15 1 0.345040 0.312217 0.406396 11.00000 0.03918 0.04176 = 0.03514 0.00373 -0.00031 -0.00849 AFIX 43 H15 2 0.331982 0.383926 0.406433 11.00000 -1.20000 AFIX 0 C16 1 0.305783 0.268388 0.447586 11.00000 0.04373 0.06017 = 0.03253 0.00596 0.00005 -0.01256 AFIX 43 H16 2 0.265886 0.310211 0.475327 11.00000 -1.20000 AFIX 0 C17 1 0.324110 0.164696 0.448655 11.00000 0.05662 0.06335 = 0.04060 0.01917 -0.00207 -0.01915 AFIX 43 H17 2 0.297160 0.134947 0.476959 11.00000 -1.20000 AFIX 0 C18 1 0.381928 0.104747 0.408223 11.00000 0.06235 0.04525 = 0.05198 0.01781 -0.00790 -0.01156 AFIX 43 H18 2 0.394865 0.033252 0.408758 11.00000 -1.20000 AFIX 0 C19 1 0.421443 0.147431 0.366788 11.00000 0.05025 0.03918 = 0.04018 0.00791 -0.00116 -0.00597 AFIX 43 H19 2 0.461285 0.104872 0.339285 11.00000 -1.20000 AFIX 0 C20 1 0.796790 0.836204 0.372125 11.00000 0.03198 0.04258 = 0.03823 -0.00279 0.00309 -0.00868 C21 1 0.790176 0.944091 0.373790 11.00000 0.05383 0.04017 = 0.05047 -0.00475 0.00691 -0.01015 AFIX 43 H21 2 0.759638 0.968042 0.344471 11.00000 -1.20000 AFIX 0 C22 1 0.827555 1.016567 0.417622 11.00000 0.06922 0.04952 = 0.06251 -0.01319 0.01407 -0.01920 AFIX 43 H22 2 0.822378 1.089418 0.418047 11.00000 -1.20000 AFIX 0 C23 1 0.871987 0.983365 0.460369 11.00000 0.06284 0.07645 = 0.05150 -0.02184 0.00922 -0.03243 AFIX 43 H23 2 0.897592 1.033011 0.490317 11.00000 -1.20000 AFIX 0 C24 1 0.879166 0.877755 0.459533 11.00000 0.05015 0.08898 = 0.03905 -0.00144 -0.00158 -0.02315 AFIX 43 H24 2 0.909720 0.854704 0.489112 11.00000 -1.20000 AFIX 0 C25 1 0.842055 0.804175 0.415712 11.00000 0.04166 0.05433 = 0.04099 0.00264 -0.00276 -0.01409 AFIX 43 H25 2 0.847782 0.731514 0.415670 11.00000 -1.20000 AFIX 0 C26 1 0.477033 0.255356 0.170194 11.00000 0.04070 0.03142 = 0.03028 0.00120 -0.00176 -0.00878 C27 1 0.399556 0.286773 0.138198 11.00000 0.04655 0.03466 = 0.03885 0.00554 -0.00601 -0.00780 C28 1 0.400968 0.247644 0.082900 11.00000 0.06121 0.04685 = 0.03871 0.01072 -0.01500 -0.01218 AFIX 43 H28 2 0.349252 0.269835 0.061202 11.00000 -1.20000 AFIX 0 C29 1 0.474996 0.177501 0.058278 11.00000 0.06771 0.04380 = 0.03235 0.00165 -0.00244 -0.01646 C30 1 0.546508 0.142684 0.090703 11.00000 0.05396 0.03767 = 0.03645 -0.00356 0.00497 -0.00933 AFIX 43 H30 2 0.595783 0.091951 0.074613 11.00000 -1.20000 AFIX 0 C31 1 0.548883 0.179587 0.146476 11.00000 0.04126 0.03439 = 0.03325 0.00006 0.00149 -0.00800 C32 1 0.477067 0.141074 -0.002503 11.00000 0.10747 0.07185 = 0.03527 0.00109 -0.00619 -0.01548 AFIX 137 H32A 2 0.495262 0.200092 -0.019172 11.00000 -1.50000 H32B 2 0.408975 0.114322 -0.015222 11.00000 -1.50000 H32C 2 0.528302 0.085255 -0.012411 11.00000 -1.50000 AFIX 0 C33 1 0.313915 0.358683 0.163190 11.00000 0.04724 0.04609 = 0.05821 0.00753 -0.00914 -0.00123 AFIX 137 H33A 2 0.259612 0.317468 0.175870 11.00000 -1.50000 H33B 2 0.285430 0.394973 0.136241 11.00000 -1.50000 H33C 2 0.341040 0.410345 0.193703 11.00000 -1.50000 AFIX 0 C34 1 0.625755 0.135159 0.180096 11.00000 0.04891 0.04186 = 0.04577 0.00322 -0.00201 0.00148 AFIX 137 H34A 2 0.668378 0.191954 0.200337 11.00000 -1.50000 H34B 2 0.669742 0.084264 0.156531 11.00000 -1.50000 H34C 2 0.589244 0.100304 0.205331 11.00000 -1.50000 AFIX 0 C35 1 0.754012 0.667946 0.174752 11.00000 0.03916 0.03475 = 0.03389 0.00744 -0.00189 -0.01072 C36 1 0.836474 0.606001 0.150483 11.00000 0.04430 0.03499 = 0.03590 0.00649 0.00132 -0.00948 C37 1 0.847520 0.587107 0.094656 11.00000 0.05596 0.04229 = 0.04037 0.00446 0.00681 -0.01051 AFIX 43 H37 2 0.901990 0.543094 0.078392 11.00000 -1.20000 AFIX 0 C38 1 0.782248 0.629990 0.062200 11.00000 0.07236 0.05230 = 0.03363 0.01042 -0.00095 -0.01421 C39 1 0.705036 0.695610 0.086999 11.00000 0.06471 0.05623 = 0.04256 0.02043 -0.01205 -0.01146 AFIX 43 H39 2 0.660915 0.727935 0.065340 11.00000 -1.20000 AFIX 0 C40 1 0.689500 0.716136 0.142712 11.00000 0.04439 0.04294 = 0.04266 0.01371 -0.00493 -0.00879 C41 1 0.795284 0.606099 0.001427 11.00000 0.12643 0.09220 = 0.03688 0.01554 0.00372 -0.00538 AFIX 137 H41A 2 0.857147 0.563340 -0.008254 11.00000 -1.50000 H41B 2 0.802241 0.671862 -0.011262 11.00000 -1.50000 H41C 2 0.734885 0.567658 -0.015467 11.00000 -1.50000 AFIX 0 C42 1 0.914964 0.563932 0.183956 11.00000 0.04616 0.04459 = 0.04565 0.01096 0.00311 0.00059 AFIX 137 H42A 2 0.952743 0.622344 0.206186 11.00000 -1.50000 H42B 2 0.963227 0.518404 0.160219 11.00000 -1.50000 H42C 2 0.880191 0.523568 0.207328 11.00000 -1.50000 AFIX 0 C43 1 0.606413 0.791105 0.167348 11.00000 0.04735 0.05538 = 0.06206 0.02261 -0.00574 0.00006 AFIX 137 H43A 2 0.553547 0.753119 0.183215 11.00000 -1.50000 H43B 2 0.575231 0.823057 0.139411 11.00000 -1.50000 H43C 2 0.636284 0.846021 0.195484 11.00000 -1.50000 AFIX 0 C44 1 0.407080 0.649696 0.270560 11.00000 0.03376 0.03248 = 0.03054 0.00289 0.00131 0.00286 C45 1 0.333454 0.677064 0.236010 11.00000 0.03311 0.03994 = 0.03681 0.00548 0.00191 0.00800 AFIX 43 H45 2 0.273580 0.717928 0.246676 11.00000 -1.20000 AFIX 0 C46 1 0.362601 0.634129 0.182823 11.00000 0.03408 0.03461 = 0.03135 0.00625 -0.00065 0.00226 C47 1 0.453811 0.579623 0.187199 11.00000 0.03352 0.03130 = 0.02600 0.00394 -0.00130 -0.00044 C48 1 0.521239 0.514976 0.149165 11.00000 0.03175 0.02854 = 0.03005 0.00415 -0.00152 -0.00222 C49 1 0.516703 0.493327 0.093179 11.00000 0.04012 0.03636 = 0.02802 0.00416 -0.00407 0.00430 AFIX 43 H49 2 0.461736 0.519431 0.074985 11.00000 -1.20000 AFIX 0 C50 1 0.593632 0.433128 0.064476 11.00000 0.04668 0.04127 = 0.02500 0.00126 -0.00256 0.00406 AFIX 43 H50 2 0.592658 0.419730 0.026188 11.00000 -1.20000 AFIX 0 C51 1 0.672120 0.392077 0.090785 11.00000 0.04005 0.03688 = 0.02833 0.00211 0.00204 0.00483 AFIX 43 H51 2 0.725262 0.351548 0.070784 11.00000 -1.20000 AFIX 0 C52 1 0.672274 0.410835 0.146781 11.00000 0.03200 0.02799 = 0.02932 0.00252 -0.00036 -0.00127 C53 1 0.742982 0.374483 0.183065 11.00000 0.03358 0.02912 = 0.02753 0.00222 -0.00149 -0.00048 C54 1 0.834041 0.315386 0.176659 11.00000 0.03335 0.03349 = 0.03289 0.00366 0.00024 0.00038 C55 1 0.869998 0.319189 0.229452 11.00000 0.03280 0.04064 = 0.03508 0.00696 -0.00249 0.00554 AFIX 43 H55 2 0.930969 0.286752 0.238758 11.00000 -1.20000 AFIX 0 C56 1 0.801509 0.378334 0.265838 11.00000 0.03232 0.03551 = 0.03083 0.00563 -0.00221 0.00057 C57 1 0.302028 0.647883 0.135370 11.00000 0.03757 0.03279 = 0.03088 0.00249 -0.00283 0.00693 C58 1 0.343373 0.688656 0.093227 11.00000 0.04221 0.03636 = 0.03504 0.00402 -0.00062 0.00630 AFIX 43 H58 2 0.415137 0.702599 0.092690 11.00000 -1.20000 AFIX 0 C59 1 0.281132 0.709140 0.052067 11.00000 0.05957 0.04198 = 0.03465 0.00724 -0.00050 0.01111 AFIX 43 H59 2 0.310625 0.737329 0.023833 11.00000 -1.20000 AFIX 0 C60 1 0.176886 0.688929 0.051806 11.00000 0.05885 0.05700 = 0.04055 0.00697 -0.01436 0.01431 AFIX 43 H60 2 0.134483 0.703038 0.023587 11.00000 -1.20000 AFIX 0 C61 1 0.134972 0.648083 0.092896 11.00000 0.03972 0.06520 = 0.05140 0.00852 -0.00924 0.00567 AFIX 43 H61 2 0.063259 0.633617 0.092859 11.00000 -1.20000 AFIX 0 C62 1 0.196271 0.627849 0.134303 11.00000 0.03736 0.05100 = 0.04307 0.00867 -0.00372 0.00348 AFIX 43 H62 2 0.165936 0.599919 0.162411 11.00000 -1.20000 AFIX 0 C63 1 0.888117 0.260314 0.128042 11.00000 0.04011 0.03515 = 0.03760 0.00944 0.00422 0.00864 C64 1 0.995432 0.268100 0.124984 11.00000 0.04163 0.05447 = 0.04381 0.01202 0.00811 0.00850 AFIX 43 H64 2 1.031806 0.312131 0.153476 11.00000 -1.20000 AFIX 0 C65 1 1.049579 0.212593 0.081041 11.00000 0.05198 0.07297 = 0.05275 0.02168 0.01763 0.02018 AFIX 43 H65 2 1.122398 0.218827 0.079888 11.00000 -1.20000 AFIX 0 C66 1 0.998747 0.148695 0.039186 11.00000 0.07563 0.06815 = 0.04427 0.01425 0.02166 0.03220 AFIX 43 H66 2 1.036105 0.111011 0.009151 11.00000 -1.20000 AFIX 0 C67 1 0.892817 0.139725 0.041162 11.00000 0.08373 0.04908 = 0.03521 0.00295 0.00293 0.01753 AFIX 43 H67 2 0.857262 0.095864 0.012288 11.00000 -1.20000 AFIX 0 C68 1 0.837866 0.194637 0.085258 11.00000 0.05234 0.03861 = 0.03657 0.00464 0.00237 0.00702 AFIX 43 H68 2 0.765141 0.187287 0.086231 11.00000 -1.20000 AFIX 0 C69 1 0.408082 0.692037 0.329737 11.00000 0.03668 0.03914 = 0.03026 0.00254 0.00081 0.00863 C70 1 0.346591 0.647198 0.364455 11.00000 0.04062 0.05084 = 0.03701 0.00990 0.00421 0.01030 C71 1 0.345160 0.693697 0.419398 11.00000 0.05133 0.08252 = 0.03609 0.01477 0.01119 0.01550 AFIX 43 H71 2 0.303697 0.663313 0.442997 11.00000 -1.20000 AFIX 0 C72 1 0.401742 0.781871 0.440369 11.00000 0.05390 0.08083 = 0.03602 -0.00611 0.00005 0.01913 C73 1 0.458956 0.826552 0.405680 11.00000 0.04489 0.05663 = 0.04773 -0.01222 -0.00795 0.01180 AFIX 43 H73 2 0.497959 0.887745 0.419779 11.00000 -1.20000 AFIX 0 C74 1 0.461924 0.785275 0.350341 11.00000 0.03514 0.04435 = 0.03925 -0.00117 -0.00163 0.00938 C75 1 0.280230 0.552953 0.342711 11.00000 0.05065 0.05329 = 0.06073 0.01916 0.00961 0.00122 AFIX 137 H75A 2 0.242893 0.532339 0.372476 11.00000 -1.50000 H75B 2 0.323842 0.494763 0.324828 11.00000 -1.50000 H75C 2 0.230840 0.570525 0.316700 11.00000 -1.50000 AFIX 0 C76 1 0.399659 0.827697 0.500777 11.00000 0.08879 0.15124 = 0.03937 -0.01812 0.00022 0.01939 AFIX 137 H76A 2 0.436085 0.780584 0.519954 11.00000 -1.50000 H76B 2 0.328086 0.835565 0.513193 11.00000 -1.50000 H76C 2 0.433468 0.896399 0.508012 11.00000 -1.50000 AFIX 0 C77 1 0.516483 0.843182 0.313389 11.00000 0.04385 0.04275 = 0.06463 0.00474 -0.00018 -0.00038 AFIX 137 H77A 2 0.560830 0.794552 0.288769 11.00000 -1.50000 H77B 2 0.558616 0.899155 0.334704 11.00000 -1.50000 H77C 2 0.465719 0.873747 0.292503 11.00000 -1.50000 AFIX 0 C78 1 0.812250 0.399910 0.325521 11.00000 0.03310 0.04125 = 0.03210 0.00777 -0.00261 0.00679 C79 1 0.877821 0.480639 0.351739 11.00000 0.03934 0.04241 = 0.03497 0.00643 -0.00443 0.00560 C80 1 0.889113 0.496901 0.407670 11.00000 0.04813 0.05043 = 0.03588 0.00189 -0.00969 0.00520 AFIX 43 H80 2 0.933399 0.551360 0.425271 11.00000 -1.20000 AFIX 0 C81 1 0.838422 0.436905 0.438183 11.00000 0.05262 0.06426 = 0.03280 0.00844 -0.00191 0.00956 C82 1 0.777514 0.354633 0.411281 11.00000 0.04731 0.06534 = 0.04217 0.02161 0.00110 0.00536 AFIX 43 H82 2 0.743692 0.310977 0.431585 11.00000 -1.20000 AFIX 0 C83 1 0.764629 0.334354 0.355672 11.00000 0.03541 0.04934 = 0.03698 0.01139 -0.00176 0.00529 C84 1 0.848362 0.458962 0.499018 11.00000 0.09169 0.09785 = 0.03693 0.01103 -0.00433 0.00170 AFIX 137 H84A 2 0.781254 0.480038 0.515379 11.00000 -1.50000 H84B 2 0.898274 0.515552 0.510575 11.00000 -1.50000 H84C 2 0.871991 0.395568 0.510466 11.00000 -1.50000 AFIX 0 C85 1 0.938980 0.547062 0.321084 11.00000 0.04921 0.04815 = 0.04301 0.00802 -0.00744 -0.00405 AFIX 137 H85A 2 0.892002 0.590737 0.304921 11.00000 -1.50000 H85B 2 0.978545 0.501653 0.292584 11.00000 -1.50000 H85C 2 0.986245 0.592077 0.345771 11.00000 -1.50000 AFIX 0 C86 1 0.703109 0.239809 0.328464 11.00000 0.04635 0.05194 = 0.05558 0.01752 -0.00464 -0.00417 AFIX 137 H86A 2 0.749920 0.185825 0.309297 11.00000 -1.50000 H86B 2 0.654823 0.260250 0.302746 11.00000 -1.50000 H86C 2 0.664664 0.212001 0.355693 11.00000 -1.50000 AFIX 0 O1 5 0.070563 0.137118 0.289402 11.00000 0.05082 0.05169 = 0.06877 -0.00514 0.00919 -0.00632 O2 5 -0.020138 -0.051158 0.206799 11.00000 0.05736 0.04715 = 0.05714 -0.00074 -0.01082 0.00646 O3 5 0.134663 -0.097466 0.292278 11.00000 0.05100 0.06260 = 0.05333 0.01615 -0.01156 -0.01335 O4 5 0.215545 0.011531 0.202795 11.00000 0.05964 0.05455 = 0.06338 0.02054 0.01472 0.01090 C87 1 -0.001431 0.149785 0.332930 11.00000 0.05125 0.07374 = 0.07325 0.00230 0.01105 0.00636 AFIX 23 H87A 2 -0.010446 0.083064 0.345260 11.00000 -1.20000 H87B 2 -0.069230 0.172463 0.321589 11.00000 -1.20000 AFIX 0 C88 1 0.043430 0.231866 0.376857 11.00000 0.07877 0.10037 = 0.07515 -0.02371 -0.00889 0.02611 AFIX 23 H88A 2 0.093503 0.201573 0.398849 11.00000 -1.20000 H88B 2 -0.010756 0.269794 0.400617 11.00000 -1.20000 AFIX 0 C89 1 0.096122 0.302626 0.344208 11.00000 0.06588 0.05563 = 0.12523 -0.01820 -0.03478 0.01024 AFIX 23 H89A 2 0.046252 0.350967 0.332581 11.00000 -1.20000 H89B 2 0.151942 0.344062 0.365159 11.00000 -1.20000 AFIX 0 C90 1 0.138032 0.226321 0.297146 11.00000 0.05553 0.05917 = 0.10260 0.00362 -0.00128 -0.01365 AFIX 23 H90A 2 0.138879 0.257302 0.264624 11.00000 -1.20000 H90B 2 0.209115 0.205770 0.304579 11.00000 -1.20000 AFIX 0 C91 1 0.304395 -0.055795 0.193644 11.00000 0.06017 0.05797 = 0.08063 0.01398 0.00909 0.01287 AFIX 23 H91A 2 0.283212 -0.130323 0.186882 11.00000 -1.20000 H91B 2 0.350587 -0.041685 0.225409 11.00000 -1.20000 AFIX 0 C92 1 0.357826 -0.031970 0.145369 11.00000 0.06499 0.05180 = 0.09469 0.00003 0.02739 -0.00863 AFIX 23 H92A 2 0.390751 -0.095421 0.123789 11.00000 -1.20000 H92B 2 0.410648 0.023234 0.155949 11.00000 -1.20000 AFIX 0 C93 1 0.271046 0.005567 0.114759 11.00000 0.10430 0.07083 = 0.06284 0.01448 0.01984 -0.01385 AFIX 23 H93A 2 0.296657 0.050612 0.090566 11.00000 -1.20000 H93B 2 0.231928 -0.053920 0.093327 11.00000 -1.20000 AFIX 0 C94 1 0.207094 0.066622 0.159463 11.00000 0.07762 0.06089 = 0.07640 0.03092 0.00922 -0.00007 AFIX 23 H94A 2 0.233459 0.139121 0.170674 11.00000 -1.20000 H94B 2 0.134457 0.069461 0.147966 11.00000 -1.20000 AFIX 0 C95 1 0.211270 -0.064725 0.333275 11.00000 0.05159 0.06483 = 0.06008 0.01347 -0.01462 -0.01119 AFIX 23 H95A 2 0.224298 0.011523 0.338423 11.00000 -1.20000 H95B 2 0.276781 -0.102641 0.323406 11.00000 -1.20000 AFIX 0 C96 1 0.167272 -0.091031 0.383307 11.00000 0.06878 0.08283 = 0.05225 0.01229 -0.00403 0.00834 AFIX 23 H96A 2 0.121114 -0.034805 0.402103 11.00000 -1.20000 H96B 2 0.222291 -0.103182 0.408368 11.00000 -1.20000 AFIX 0 C97 1 0.108144 -0.190491 0.361377 11.00000 0.05689 0.08599 = 0.08439 0.03920 0.00177 -0.00515 AFIX 23 H97A 2 0.153610 -0.252593 0.357128 11.00000 -1.20000 H97B 2 0.050252 -0.199204 0.385474 11.00000 -1.20000 AFIX 0 C98 1 0.069763 -0.175673 0.308243 11.00000 0.05578 0.06945 = 0.07455 0.01964 -0.00479 -0.01957 AFIX 23 H98A 2 0.073625 -0.242395 0.281316 11.00000 -1.20000 H98B 2 -0.002771 -0.151826 0.311203 11.00000 -1.20000 AFIX 0 C99 1 -0.005822 -0.145986 0.166808 11.00000 0.06128 0.04218 = 0.06541 -0.00353 -0.00870 0.00398 AFIX 23 H99A 2 -0.041878 -0.205471 0.177477 11.00000 -1.20000 H99B 2 0.068265 -0.163253 0.161979 11.00000 -1.20000 AFIX 0 C100 1 -0.050691 -0.123611 0.116293 11.00000 0.08395 0.06437 = 0.05573 0.00587 -0.00611 -0.01073 AFIX 23 H10A 2 -0.074984 -0.188648 0.092072 11.00000 -1.20000 H10B 2 -0.000122 -0.088321 0.096825 11.00000 -1.20000 AFIX 0 C101 1 -0.139486 -0.051905 0.137076 11.00000 0.08798 0.06081 = 0.08586 0.01772 -0.02788 0.00384 AFIX 23 H10C 2 -0.153944 -0.003388 0.112651 11.00000 -1.20000 H10D 2 -0.202481 -0.092801 0.140537 11.00000 -1.20000 AFIX 0 C102 1 -0.104341 0.006664 0.190735 11.00000 0.06642 0.06187 = 0.07657 0.00953 -0.01019 0.01752 AFIX 23 H10E 2 -0.081707 0.078097 0.188366 11.00000 -1.20000 H10F 2 -0.161066 0.012676 0.217277 11.00000 -1.20000 AFIX 0 Li1 3 0.099099 -0.000113 0.248138 11.00000 0.04849 0.05030 = 0.04884 0.00531 -0.00023 0.00040 HKLF 4 END