TITL 01SOT061 in P-1 CELL 0.71073 16.1733 17.8443 26.7000 77.520 77.237 83.124 ZERR 12 0.0003 0.0003 0.0005 0.003 0.003 0.003 LATT 1 SFAC C H N O P CL UNIT 208 488 12 48 12 32 SHEL 7 0.9 TEMP -153 SIZE 0.5 0.1 0.15 DFIX 1.7 0.02 C97 CL1 C97 CL2 DFIX 1.7 0.01 H02 O5 H08 O3 H07 O24 H023 O6 DFIX 1.7 0.01 H016 O16 H017 O15 H014 O12 H09 O13 DFIX 2.4 0.01 O10 H011 O19 H020 O1 H04 O21 H022 ISOR 0.004 $CL ISOR 0.004 O22 ACTA EQIV $1 -x, -y+1, -z+1 EQIV $2 -x+2, -y+1, -z EQIV $3 x, y-1, z EQIV $4 x, y+1, z HTAB O2 O5 HTAB O4 O1_$1 HTAB O7 O24 HTAB O8 O3 HTAB O9 O13 HTAB O11 O10_$2 HTAB O14 O12 HTAB O16 O18 HTAB O17 O15 HTAB O20 O21_$3 HTAB O22 O19_$4 HTAB O23 O6 HTAB FMAP 2 PLAN 30 BOND L.S. 1 WGHT 0.200000 FVAR 0.17513 MOLE 1 N1 3 0.219753 0.522161 0.302569 11.00000 0.06051 0.05614 = 0.02240 -0.01562 0.02077 -0.04008 C1 1 0.203555 0.437856 0.305285 11.00000 0.05531 0.04036 = 0.02866 -0.00791 0.01745 -0.01719 AFIX 23 H1A 2 0.190831 0.433137 0.271539 11.00000 -1.20000 H1B 2 0.255974 0.404778 0.310187 11.00000 -1.20000 AFIX 0 C2 1 0.131461 0.409249 0.348840 11.00000 0.03094 0.04195 = 0.03537 -0.00656 0.00121 -0.02211 AFIX 23 H2A 2 0.078336 0.441200 0.343983 11.00000 -1.20000 H2B 2 0.143565 0.413364 0.382870 11.00000 -1.20000 AFIX 0 C3 1 0.120361 0.324516 0.348811 11.00000 0.04709 0.02326 = 0.06891 -0.01194 0.00131 -0.01318 AFIX 23 H3A 2 0.113725 0.320077 0.313607 11.00000 -1.20000 H3B 2 0.172013 0.292293 0.356482 11.00000 -1.20000 AFIX 0 C4 1 0.042898 0.294726 0.389439 11.00000 0.06652 0.05340 = 0.05680 0.00394 -0.02007 -0.03202 AFIX 33 H4A 2 0.038324 0.240677 0.388825 11.00000 -1.50000 H4B 2 -0.008580 0.325357 0.381195 11.00000 -1.50000 H4C 2 0.049310 0.299053 0.424333 11.00000 -1.50000 AFIX 0 C5 1 0.139796 0.573856 0.292989 11.00000 0.05558 0.03746 = 0.03235 -0.01675 0.00271 -0.00874 AFIX 23 H5A 2 0.095285 0.563257 0.325133 11.00000 -1.20000 H5B 2 0.153129 0.627970 0.288271 11.00000 -1.20000 AFIX 0 C6 1 0.102877 0.567366 0.248060 11.00000 0.08337 0.06107 = 0.04899 0.00005 -0.00585 -0.04816 AFIX 23 H6A 2 0.078389 0.516890 0.255693 11.00000 -1.20000 H6B 2 0.149057 0.568621 0.216670 11.00000 -1.20000 AFIX 0 C7 1 0.035091 0.629794 0.235876 11.00000 0.09112 0.08782 = 0.05288 0.00394 -0.02573 -0.04133 AFIX 23 H7A 2 -0.007332 0.632661 0.268531 11.00000 -1.20000 H7B 2 0.005657 0.615182 0.210998 11.00000 -1.20000 AFIX 0 C8 1 0.066663 0.709445 0.212678 11.00000 0.14954 0.06788 = 0.04281 0.00994 -0.03245 -0.03296 AFIX 33 H8A 2 0.018222 0.746562 0.206988 11.00000 -1.50000 H8B 2 0.106171 0.708260 0.179197 11.00000 -1.50000 H8C 2 0.095919 0.724781 0.236915 11.00000 -1.50000 AFIX 0 C9 1 0.291367 0.542880 0.255256 11.00000 0.06473 0.08891 = 0.04125 -0.01367 0.01998 -0.04086 AFIX 23 H9A 2 0.277067 0.527716 0.224822 11.00000 -1.20000 H9B 2 0.343975 0.511948 0.262500 11.00000 -1.20000 AFIX 0 C10 1 0.310018 0.628627 0.239961 11.00000 0.16155 0.12586 = 0.05331 -0.04096 0.02948 -0.11617 AFIX 23 H10A 2 0.261785 0.659370 0.226264 11.00000 -1.20000 H10B 2 0.315640 0.646845 0.271456 11.00000 -1.20000 AFIX 0 C11 1 0.389773 0.640670 0.199388 11.00000 0.15846 0.16769 = 0.06219 -0.02895 0.05227 -0.12078 AFIX 23 H11A 2 0.393533 0.605399 0.174860 11.00000 -1.20000 H11B 2 0.386145 0.693993 0.179103 11.00000 -1.20000 AFIX 0 C12 1 0.465259 0.628420 0.219671 11.00000 0.03754 0.35189 = 0.29737 -0.20901 -0.02602 -0.00263 AFIX 33 H12A 2 0.514385 0.638163 0.190795 11.00000 -1.50000 H12B 2 0.470897 0.575096 0.238572 11.00000 -1.50000 H12C 2 0.462693 0.663530 0.243671 11.00000 -1.50000 AFIX 0 C13 1 0.242623 0.534048 0.351285 11.00000 0.03996 0.03799 = 0.02732 -0.00741 0.00144 -0.01075 AFIX 23 H13A 2 0.192503 0.523843 0.380056 11.00000 -1.20000 H13B 2 0.252241 0.589158 0.346334 11.00000 -1.20000 AFIX 0 C14 1 0.318275 0.487747 0.369509 11.00000 0.06744 0.05140 = 0.03492 -0.01329 0.00851 -0.02887 AFIX 23 H14A 2 0.370602 0.501641 0.343336 11.00000 -1.20000 H14B 2 0.312271 0.432287 0.372561 11.00000 -1.20000 AFIX 0 C15 1 0.326182 0.502791 0.423001 11.00000 0.04455 0.05560 = 0.06928 0.00632 -0.01758 -0.00853 AFIX 23 H15A 2 0.329299 0.558632 0.420310 11.00000 -1.20000 H15B 2 0.274912 0.486666 0.449468 11.00000 -1.20000 AFIX 0 C16 1 0.403973 0.459672 0.440596 11.00000 0.06236 0.07505 = 0.05944 -0.00667 -0.01768 0.01453 AFIX 33 H16A 2 0.407462 0.470938 0.474372 11.00000 -1.50000 H16B 2 0.454849 0.475761 0.414555 11.00000 -1.50000 H16C 2 0.400222 0.404265 0.444310 11.00000 -1.50000 AFIX 0 MOLE 2 SAME 0.02 N1 > C16 N2 3 0.985749 0.874603 0.427269 11.00000 0.03759 0.02427 = 0.04485 0.00448 -0.00142 0.00314 C17 1 0.998992 0.961202 0.410191 11.00000 0.03806 0.02174 = 0.07106 0.00346 -0.00747 0.00692 AFIX 23 H17A 2 0.954289 0.986381 0.390787 11.00000 -1.20000 H17B 2 0.991271 0.983472 0.441962 11.00000 -1.20000 AFIX 0 C18 1 1.084450 0.980253 0.376388 11.00000 0.05494 0.03039 = 0.07288 0.00898 0.00338 0.00164 AFIX 23 H18A 2 1.091367 0.962387 0.342979 11.00000 -1.20000 H18B 2 1.130193 0.953675 0.394466 11.00000 -1.20000 AFIX 0 C19 1 1.091042 1.068063 0.365327 11.00000 0.04532 0.04127 = 0.08305 0.00096 -0.00271 -0.00075 AFIX 23 H19A 2 1.046333 1.094056 0.346173 11.00000 -1.20000 H19B 2 1.081007 1.085826 0.398971 11.00000 -1.20000 AFIX 0 C20 1 1.176316 1.090283 0.333709 11.00000 0.06302 0.04352 = 0.09398 0.01499 0.01214 -0.00112 AFIX 33 H20A 2 1.178239 1.146253 0.327764 11.00000 -1.50000 H20B 2 1.185794 1.074063 0.299959 11.00000 -1.50000 H20C 2 1.220703 1.065070 0.352720 11.00000 -1.50000 AFIX 0 C21 1 1.056452 0.831454 0.454823 11.00000 0.02947 0.04473 = 0.04500 -0.00141 -0.01361 0.01691 AFIX 23 H21A 2 1.044846 0.776439 0.465682 11.00000 -1.20000 H21B 2 1.110919 0.834740 0.429049 11.00000 -1.20000 AFIX 0 C22 1 1.067622 0.859450 0.502219 11.00000 0.04853 0.03537 = 0.03289 0.00268 -0.00298 0.00153 AFIX 23 H22A 2 1.013063 0.859264 0.527858 11.00000 -1.20000 H22B 2 1.085059 0.912850 0.491676 11.00000 -1.20000 AFIX 0 C23 1 1.135597 0.806678 0.527295 11.00000 0.04082 0.06217 = 0.06193 -0.00414 -0.02292 -0.00741 AFIX 23 H23A 2 1.118456 0.753178 0.537006 11.00000 -1.20000 H23B 2 1.190137 0.807527 0.501608 11.00000 -1.20000 AFIX 0 C24 1 1.147784 0.832329 0.576058 11.00000 0.06687 0.05904 = 0.08141 -0.01162 -0.02563 -0.02156 AFIX 33 H24A 2 1.192584 0.798612 0.590766 11.00000 -1.50000 H24B 2 1.094476 0.829329 0.602124 11.00000 -1.50000 H24C 2 1.164107 0.885493 0.566550 11.00000 -1.50000 AFIX 0 C25 1 0.899185 0.867018 0.463555 11.00000 0.03282 0.03517 = 0.04836 0.00034 -0.00681 0.00315 AFIX 23 H25A 2 0.857269 0.902873 0.446613 11.00000 -1.20000 H25B 2 0.901721 0.883960 0.496094 11.00000 -1.20000 AFIX 0 C26 1 0.866032 0.786252 0.478713 11.00000 0.03253 0.03989 = 0.04058 0.00490 -0.00409 0.00188 AFIX 23 H26A 2 0.910745 0.747944 0.490591 11.00000 -1.20000 H26B 2 0.851714 0.772449 0.447829 11.00000 -1.20000 AFIX 0 C27 1 0.786639 0.784869 0.522790 11.00000 0.05074 0.03471 = 0.03594 0.00357 0.00771 -0.01445 AFIX 23 H27A 2 0.802047 0.796162 0.554133 11.00000 -1.20000 H27B 2 0.743587 0.825559 0.511491 11.00000 -1.20000 AFIX 0 C28 1 0.749700 0.709515 0.536608 11.00000 0.07102 0.06884 = 0.07775 0.01351 -0.00806 -0.02336 AFIX 33 H28A 2 0.700425 0.710169 0.565501 11.00000 -1.50000 H28B 2 0.792421 0.669025 0.547364 11.00000 -1.50000 H28C 2 0.731743 0.699356 0.506126 11.00000 -1.50000 AFIX 0 C29 1 0.990597 0.839967 0.379886 11.00000 0.03186 0.04241 = 0.04458 0.01409 -0.00480 -0.00359 AFIX 23 H29A 2 0.982104 0.784441 0.392098 11.00000 -1.20000 H29B 2 1.048878 0.844200 0.358541 11.00000 -1.20000 AFIX 0 C30 1 0.928763 0.874004 0.344697 11.00000 0.05362 0.06001 = 0.06843 0.01672 -0.03984 0.01037 AFIX 23 H30A 2 0.945652 0.925320 0.324853 11.00000 -1.20000 H30B 2 0.871229 0.880799 0.366335 11.00000 -1.20000 AFIX 0 C31 1 0.926451 0.822349 0.306464 11.00000 0.06273 0.07501 = 0.07708 0.01268 -0.04471 -0.00033 AFIX 23 H31A 2 0.896603 0.851648 0.278853 11.00000 -1.20000 H31B 2 0.985482 0.808615 0.289344 11.00000 -1.20000 AFIX 0 C32 1 0.883582 0.750226 0.331354 11.00000 0.08356 0.06218 = 0.08683 -0.00276 -0.03458 -0.00998 AFIX 33 H32A 2 0.885994 0.719199 0.304859 11.00000 -1.50000 H32B 2 0.824080 0.763158 0.346676 11.00000 -1.50000 H32C 2 0.912471 0.720872 0.358902 11.00000 -1.50000 AFIX 0 MOLE 3 SAME 0.02 N1 > C16 N3 3 0.757457 0.492764 0.189862 11.00000 0.03884 0.03841 = 0.03116 -0.00928 0.00254 0.00158 C33 1 0.832870 0.438237 0.205377 11.00000 0.03824 0.03953 = 0.03215 -0.01850 0.00971 -0.00591 AFIX 23 H33A 2 0.816430 0.384661 0.212676 11.00000 -1.20000 H33B 2 0.881098 0.443424 0.175000 11.00000 -1.20000 AFIX 0 C34 1 0.863084 0.450980 0.251918 11.00000 0.06747 0.04035 = 0.04518 -0.00416 -0.01392 -0.02062 AFIX 23 H34A 2 0.814607 0.450009 0.282029 11.00000 -1.20000 H34B 2 0.885974 0.502224 0.243795 11.00000 -1.20000 AFIX 0 C35 1 0.932331 0.388617 0.266507 11.00000 0.05106 0.04455 = 0.05263 -0.01424 -0.01149 -0.00050 AFIX 23 H35A 2 0.977458 0.385755 0.235034 11.00000 -1.20000 H35B 2 0.958252 0.403289 0.292958 11.00000 -1.20000 AFIX 0 C36 1 0.899190 0.311649 0.287696 11.00000 0.06579 0.06173 = 0.06811 0.00893 -0.01142 -0.00576 AFIX 33 H36A 2 0.945805 0.273982 0.296225 11.00000 -1.50000 H36B 2 0.874340 0.296364 0.261447 11.00000 -1.50000 H36C 2 0.855529 0.313749 0.319414 11.00000 -1.50000 AFIX 0 C37 1 0.778715 0.576820 0.181634 11.00000 0.04274 0.02635 = 0.04231 0.00689 0.00139 -0.00807 AFIX 23 H37A 2 0.730775 0.610827 0.169899 11.00000 -1.20000 H37B 2 0.783237 0.587416 0.215791 11.00000 -1.20000 AFIX 0 C38 1 0.858769 0.597636 0.142972 11.00000 0.05068 0.04285 = 0.04092 -0.01036 0.00408 -0.01042 AFIX 23 H38A 2 0.855060 0.588206 0.108359 11.00000 -1.20000 H38B 2 0.907697 0.564957 0.154477 11.00000 -1.20000 AFIX 0 C39 1 0.872385 0.682332 0.138307 11.00000 0.04546 0.02643 = 0.06711 -0.00454 0.00510 -0.00494 AFIX 23 H39A 2 0.873069 0.692089 0.173327 11.00000 -1.20000 H39B 2 0.824527 0.714884 0.125345 11.00000 -1.20000 AFIX 0 C40 1 0.955832 0.704355 0.100990 11.00000 0.08454 0.04665 = 0.06488 0.00461 -0.01131 -0.03785 AFIX 33 H40A 2 0.962102 0.759169 0.098075 11.00000 -1.50000 H40B 2 0.955473 0.694287 0.066384 11.00000 -1.50000 H40C 2 1.003470 0.673742 0.114564 11.00000 -1.50000 AFIX 0 C41 1 0.742197 0.474545 0.140403 11.00000 0.02353 0.04293 = 0.04162 -0.01004 -0.00925 0.00590 AFIX 23 H41A 2 0.734221 0.418859 0.146986 11.00000 -1.20000 H41B 2 0.794433 0.483880 0.113171 11.00000 -1.20000 AFIX 0 C42 1 0.666947 0.518455 0.117784 11.00000 0.02704 0.04823 = 0.03738 -0.00067 -0.00722 -0.00648 AFIX 23 H42A 2 0.613083 0.505348 0.142630 11.00000 -1.20000 H42B 2 0.671431 0.574533 0.112839 11.00000 -1.20000 AFIX 0 C43 1 0.666240 0.497918 0.066158 11.00000 0.03892 0.04325 = 0.06877 0.00536 -0.02143 0.00575 AFIX 23 H43A 2 0.720841 0.510234 0.041888 11.00000 -1.20000 H43B 2 0.661870 0.441758 0.071556 11.00000 -1.20000 AFIX 0 C44 1 0.594794 0.539221 0.041334 11.00000 0.04435 0.06278 = 0.09048 0.04338 -0.03271 -0.01355 AFIX 33 H44A 2 0.597346 0.522962 0.008202 11.00000 -1.50000 H44B 2 0.599846 0.594855 0.034620 11.00000 -1.50000 H44C 2 0.540419 0.526884 0.064932 11.00000 -1.50000 AFIX 0 C45 1 0.679248 0.480902 0.233189 11.00000 0.02774 0.04799 = 0.05698 0.00256 0.01563 -0.00200 AFIX 23 H45A 2 0.691511 0.495363 0.264430 11.00000 -1.20000 H45B 2 0.632594 0.517404 0.222033 11.00000 -1.20000 AFIX 0 C46 1 0.647825 0.403880 0.249268 11.00000 0.11888 0.09425 = 0.06577 -0.01897 0.05640 -0.08619 AFIX 23 H46A 2 0.690381 0.367466 0.265217 11.00000 -1.20000 H46B 2 0.639898 0.386111 0.218107 11.00000 -1.20000 AFIX 0 C47 1 0.560990 0.404268 0.289858 11.00000 0.06347 0.07714 = 0.34681 0.11929 -0.03537 -0.03540 AFIX 23 H47A 2 0.571769 0.410887 0.323674 11.00000 -1.20000 H47B 2 0.523265 0.448902 0.277147 11.00000 -1.20000 AFIX 0 C48 1 0.518019 0.334900 0.298368 11.00000 0.37070 0.19537 = 0.37780 0.07295 -0.18077 -0.09839 AFIX 33 H48A 2 0.464233 0.338791 0.323531 11.00000 -1.50000 H48B 2 0.554075 0.290601 0.312228 11.00000 -1.50000 H48C 2 0.506561 0.328189 0.265125 11.00000 -1.50000 AFIX 0 MOLE 4 SAME 0.02 N1 > C16 N4 3 0.538839 0.222230 0.061066 11.00000 0.02118 0.03862 = 0.02919 0.01089 -0.01454 -0.00390 C49 1 0.608513 0.157930 0.073333 11.00000 0.02329 0.04621 = 0.02499 0.00295 -0.00535 -0.00104 AFIX 23 H49A 2 0.661009 0.182137 0.072269 11.00000 -1.20000 H49B 2 0.590069 0.129052 0.109466 11.00000 -1.20000 AFIX 0 C50 1 0.629395 0.101692 0.036834 11.00000 0.03677 0.05513 = 0.04633 -0.01664 0.00188 0.00063 AFIX 23 H50A 2 0.653809 0.128370 0.000977 11.00000 -1.20000 H50B 2 0.577190 0.078774 0.035717 11.00000 -1.20000 AFIX 0 C51 1 0.693944 0.038461 0.057122 11.00000 0.05105 0.03351 = 0.06957 -0.00809 -0.01300 0.01664 AFIX 23 H51A 2 0.745437 0.062258 0.058492 11.00000 -1.20000 H51B 2 0.669068 0.012881 0.093182 11.00000 -1.20000 AFIX 0 C52 1 0.718654 -0.020536 0.023262 11.00000 0.08590 0.06788 = 0.09180 -0.02459 0.00742 0.03532 AFIX 33 H52A 2 0.758933 -0.060165 0.037923 11.00000 -1.50000 H52B 2 0.745352 0.004207 -0.012155 11.00000 -1.50000 H52C 2 0.667872 -0.044313 0.021828 11.00000 -1.50000 AFIX 0 C53 1 0.563603 0.269138 0.005706 11.00000 0.03391 0.05681 = 0.03267 0.01097 -0.00620 -0.00419 AFIX 23 H53A 2 0.566512 0.234895 -0.019376 11.00000 -1.20000 H53B 2 0.517626 0.309932 -0.000178 11.00000 -1.20000 AFIX 0 C54 1 0.645481 0.306146 -0.006841 11.00000 0.04210 0.06841 = 0.02882 0.01046 -0.00590 -0.00980 AFIX 23 H54A 2 0.692062 0.267155 0.001277 11.00000 -1.20000 H54B 2 0.641622 0.345904 0.014495 11.00000 -1.20000 AFIX 0 C55 1 0.663626 0.342737 -0.064739 11.00000 0.06576 0.05997 = 0.05481 0.01194 -0.02359 -0.01182 AFIX 23 H55A 2 0.662699 0.302828 -0.085198 11.00000 -1.20000 H55B 2 0.617281 0.382636 -0.071724 11.00000 -1.20000 AFIX 0 C56 1 0.746884 0.378869 -0.083944 11.00000 0.06836 0.08211 = 0.05918 0.00593 -0.00586 -0.03810 AFIX 33 H56A 2 0.753883 0.400282 -0.121531 11.00000 -1.50000 H56B 2 0.793468 0.339804 -0.077749 11.00000 -1.50000 H56C 2 0.747676 0.420117 -0.065095 11.00000 -1.50000 AFIX 0 C57 1 0.455257 0.188595 0.064344 11.00000 0.02047 0.04029 = 0.04831 -0.00476 -0.01690 -0.00255 AFIX 23 H57A 2 0.412339 0.231840 0.057223 11.00000 -1.20000 H57B 2 0.463320 0.159102 0.035972 11.00000 -1.20000 AFIX 0 C58 1 0.418800 0.136331 0.115661 11.00000 0.03332 0.05276 = 0.05476 0.01568 -0.01798 -0.01386 AFIX 23 H58A 2 0.410280 0.164585 0.144714 11.00000 -1.20000 H58B 2 0.459492 0.091187 0.122751 11.00000 -1.20000 AFIX 0 C59 1 0.334059 0.109155 0.113067 11.00000 0.02703 0.06663 = 0.11311 0.02226 -0.02285 -0.00892 AFIX 23 H59A 2 0.293842 0.154506 0.105506 11.00000 -1.20000 H59B 2 0.342937 0.080808 0.084039 11.00000 -1.20000 AFIX 0 C60 1 0.297115 0.059430 0.161824 11.00000 0.05800 0.07108 = 0.14919 0.05590 -0.02558 -0.01774 AFIX 33 H60A 2 0.243221 0.042950 0.158530 11.00000 -1.50000 H60B 2 0.286815 0.087750 0.190507 11.00000 -1.50000 H60C 2 0.336462 0.014146 0.169226 11.00000 -1.50000 AFIX 0 C61 1 0.531443 0.270496 0.102744 11.00000 0.02544 0.05066 = 0.03880 -0.00223 -0.01413 0.00244 AFIX 23 H61A 2 0.520096 0.236035 0.137549 11.00000 -1.20000 H61B 2 0.587097 0.291385 0.098623 11.00000 -1.20000 AFIX 0 C62 1 0.464630 0.336038 0.102334 11.00000 0.05181 0.05114 = 0.04532 -0.01271 -0.00160 0.01719 AFIX 23 H62A 2 0.407520 0.316532 0.109695 11.00000 -1.20000 H62B 2 0.473264 0.370861 0.067602 11.00000 -1.20000 AFIX 0 C63 1 0.471922 0.379381 0.144789 11.00000 0.04999 0.04558 = 0.11850 -0.03429 -0.02210 0.00873 AFIX 23 H63A 2 0.469467 0.342529 0.178532 11.00000 -1.20000 H63B 2 0.527733 0.401749 0.135468 11.00000 -1.20000 AFIX 0 C64 1 0.404462 0.440808 0.151119 11.00000 0.14541 0.10823 = 0.12609 -0.02970 0.01111 -0.03526 AFIX 33 H64A 2 0.412268 0.467365 0.178075 11.00000 -1.50000 H64B 2 0.349137 0.418722 0.161689 11.00000 -1.50000 H64C 2 0.406711 0.477557 0.117842 11.00000 -1.50000 AFIX 0 MOLE 5 SAME 0.02 N1 > C16 N5 3 0.022385 0.135454 0.088707 11.00000 0.03078 0.02721 = 0.05592 -0.00180 -0.00328 0.00475 C65 1 0.012446 0.048665 0.109580 11.00000 0.03286 0.02690 = 0.07001 -0.00069 0.00508 -0.00090 AFIX 23 H65A 2 0.013229 0.023819 0.079703 11.00000 -1.20000 H65B 2 0.061985 0.025826 0.125279 11.00000 -1.20000 AFIX 0 C66 1 -0.068019 0.030556 0.149975 11.00000 0.07833 0.05330 = 0.09014 0.01130 0.01578 -0.03263 AFIX 23 H66A 2 -0.117389 0.060729 0.137281 11.00000 -1.20000 H66B 2 -0.064169 0.045311 0.183017 11.00000 -1.20000 AFIX 0 C67 1 -0.080870 -0.055926 0.160221 11.00000 0.04582 0.04922 = 0.12190 0.00748 -0.01020 -0.00947 AFIX 23 H67A 2 -0.025972 -0.086427 0.162223 11.00000 -1.20000 H67B 2 -0.120928 -0.070809 0.193917 11.00000 -1.20000 AFIX 0 C68 1 -0.114981 -0.071226 0.117306 11.00000 0.10344 0.05240 = 0.19685 -0.01138 -0.02073 -0.01643 AFIX 33 H68A 2 -0.122688 -0.126291 0.123029 11.00000 -1.50000 H68B 2 -0.075214 -0.055931 0.084081 11.00000 -1.50000 H68C 2 -0.169879 -0.041702 0.116074 11.00000 -1.50000 AFIX 0 C69 1 0.110053 0.142603 0.052405 11.00000 0.03513 0.03151 = 0.04844 0.00000 -0.00382 0.00381 AFIX 23 H69A 2 0.152440 0.110543 0.071094 11.00000 -1.20000 H69B 2 0.109440 0.120566 0.021506 11.00000 -1.20000 AFIX 0 C70 1 0.139701 0.221829 0.033332 11.00000 0.03232 0.03186 = 0.05095 -0.00991 0.00816 -0.00700 AFIX 23 H70A 2 0.153048 0.240688 0.062683 11.00000 -1.20000 H70B 2 0.093992 0.257180 0.019932 11.00000 -1.20000 AFIX 0 C71 1 0.218257 0.221151 -0.009917 11.00000 0.04867 0.03872 = 0.05733 0.00718 -0.00060 -0.00187 AFIX 23 H71A 2 0.203605 0.207020 -0.040597 11.00000 -1.20000 H71B 2 0.262087 0.182236 0.002446 11.00000 -1.20000 AFIX 0 C72 1 0.253064 0.299930 -0.025702 11.00000 0.06249 0.03906 = 0.08740 0.01179 -0.00372 -0.02077 AFIX 33 H72A 2 0.302462 0.299551 -0.054542 11.00000 -1.50000 H72B 2 0.270176 0.312638 0.004283 11.00000 -1.50000 H72C 2 0.209050 0.338516 -0.037051 11.00000 -1.50000 AFIX 0 C73 1 0.016060 0.175670 0.133907 11.00000 0.04189 0.04117 = 0.05942 -0.00297 0.00368 0.01163 AFIX 23 H73A 2 -0.041762 0.170999 0.155844 11.00000 -1.20000 H73B 2 0.022652 0.231109 0.119573 11.00000 -1.20000 AFIX 0 C74 1 0.080971 0.145900 0.169330 11.00000 0.07275 0.05856 = 0.05698 -0.00684 -0.02788 0.01931 AFIX 23 H74A 2 0.070775 0.092229 0.187396 11.00000 -1.20000 H74B 2 0.139152 0.146077 0.147634 11.00000 -1.20000 AFIX 0 C75 1 0.073835 0.195896 0.209680 11.00000 0.07692 0.07482 = 0.05675 0.00880 -0.01709 0.00790 AFIX 23 H75A 2 0.013780 0.201763 0.227913 11.00000 -1.20000 H75B 2 0.107873 0.170440 0.236097 11.00000 -1.20000 AFIX 0 C76 1 0.103727 0.271363 0.185259 11.00000 0.12773 0.07192 = 0.11862 -0.02555 -0.07506 0.00752 AFIX 33 H76A 2 0.098768 0.302274 0.212129 11.00000 -1.50000 H76B 2 0.069233 0.297087 0.159667 11.00000 -1.50000 H76C 2 0.163351 0.265649 0.167503 11.00000 -1.50000 AFIX 0 C77 1 -0.047421 0.171682 0.060189 11.00000 0.02653 0.03736 = 0.05764 0.00157 -0.00787 0.00215 AFIX 23 H77A 2 -0.038642 0.227121 0.047710 11.00000 -1.20000 H77B 2 -0.102099 0.167771 0.085745 11.00000 -1.20000 AFIX 0 C78 1 -0.056058 0.138871 0.013819 11.00000 0.03185 0.04079 = 0.06555 -0.02100 -0.00719 -0.00218 AFIX 23 H78A 2 -0.068413 0.084098 0.025545 11.00000 -1.20000 H78B 2 -0.002127 0.141912 -0.012444 11.00000 -1.20000 AFIX 0 C79 1 -0.128056 0.184672 -0.010654 11.00000 0.05353 0.06056 = 0.04745 -0.00697 -0.01316 -0.01533 AFIX 23 H79A 2 -0.180698 0.184186 0.016611 11.00000 -1.20000 H79B 2 -0.113799 0.238830 -0.023540 11.00000 -1.20000 AFIX 0 C80 1 -0.144369 0.153259 -0.055380 11.00000 0.07046 0.06196 = 0.06090 -0.02479 -0.00393 -0.00702 AFIX 33 H80A 2 -0.191458 0.184316 -0.069307 11.00000 -1.50000 H80B 2 -0.159148 0.099803 -0.042823 11.00000 -1.50000 H80C 2 -0.093105 0.155244 -0.083078 11.00000 -1.50000 AFIX 0 MOLE 6 SAME 0.02 N1 > C16 N6 3 0.470832 0.764928 0.439091 11.00000 0.03900 0.04956 = 0.04149 0.00549 -0.01525 -0.01225 C81 1 0.550960 0.801625 0.442931 11.00000 0.03515 0.05349 = 0.04460 -0.00909 -0.01225 0.00025 AFIX 23 H81A 2 0.536232 0.828665 0.472793 11.00000 -1.20000 H81B 2 0.595329 0.759969 0.450535 11.00000 -1.20000 AFIX 0 C82 1 0.587914 0.858472 0.393654 11.00000 0.03031 0.05656 = 0.05834 0.00990 0.00110 -0.01198 AFIX 23 H82A 2 0.544389 0.900245 0.384694 11.00000 -1.20000 H82B 2 0.607416 0.831921 0.363701 11.00000 -1.20000 AFIX 0 C83 1 0.663412 0.891588 0.405871 11.00000 0.03451 0.06015 = 0.11494 0.03696 -0.01969 -0.00178 AFIX 23 H83A 2 0.642955 0.916382 0.436597 11.00000 -1.20000 H83B 2 0.705858 0.848923 0.415099 11.00000 -1.20000 AFIX 0 C84 1 0.704721 0.948419 0.361353 11.00000 0.06763 0.07429 = 0.21417 0.01758 -0.07808 0.00412 AFIX 33 H84A 2 0.753141 0.966628 0.370584 11.00000 -1.50000 H84B 2 0.663739 0.992069 0.353186 11.00000 -1.50000 H84C 2 0.724714 0.924300 0.330728 11.00000 -1.50000 AFIX 0 C85 1 0.400175 0.827272 0.427173 11.00000 0.03441 0.03869 = 0.05224 -0.00205 -0.01950 0.00283 AFIX 23 H85A 2 0.418960 0.857307 0.391431 11.00000 -1.20000 H85B 2 0.349369 0.801543 0.426922 11.00000 -1.20000 AFIX 0 C86 1 0.373985 0.882790 0.464157 11.00000 0.04711 0.05479 = 0.05896 -0.02086 -0.02435 0.00874 AFIX 23 H86A 2 0.423841 0.908450 0.466125 11.00000 -1.20000 H86B 2 0.349579 0.855089 0.499722 11.00000 -1.20000 AFIX 0 C87 1 0.307267 0.942572 0.442808 11.00000 0.03892 0.05526 = 0.08100 -0.01605 -0.02315 -0.00097 AFIX 23 H87A 2 0.332271 0.969072 0.407016 11.00000 -1.20000 H87B 2 0.258268 0.915973 0.440569 11.00000 -1.20000 AFIX 0 C88 1 0.276423 1.001770 0.477289 11.00000 0.08612 0.06976 = 0.09192 -0.04895 0.02605 0.00822 AFIX 33 H88A 2 0.233656 1.038513 0.462686 11.00000 -1.50000 H88B 2 0.324519 1.029255 0.478763 11.00000 -1.50000 H88C 2 0.251177 0.975766 0.512681 11.00000 -1.50000 AFIX 0 C89 1 0.444286 0.714120 0.493093 11.00000 0.04934 0.08081 = 0.03940 0.02545 -0.01182 -0.00888 AFIX 23 H89A 2 0.493684 0.678958 0.501459 11.00000 -1.20000 H89B 2 0.428443 0.747281 0.519573 11.00000 -1.20000 AFIX 0 C90 1 0.370215 0.666425 0.497310 11.00000 0.07640 0.18432 = 0.11853 0.11779 -0.05224 -0.08090 AFIX 23 H90A 2 0.318104 0.701173 0.494968 11.00000 -1.20000 H90B 2 0.381926 0.639395 0.467486 11.00000 -1.20000 AFIX 0 C91 1 0.355145 0.608450 0.547487 11.00000 0.07398 0.24891 = 0.16998 0.13593 -0.05317 -0.05184 AFIX 23 H91A 2 0.347875 0.557976 0.539931 11.00000 -1.20000 H91B 2 0.405327 0.602481 0.563954 11.00000 -1.20000 AFIX 0 C92 1 0.283665 0.630559 0.581915 11.00000 0.24488 0.31603 = 0.07215 -0.03747 -0.01512 0.17139 AFIX 33 H92A 2 0.287698 0.605125 0.617790 11.00000 -1.50000 H92B 2 0.232842 0.615704 0.573320 11.00000 -1.50000 H92C 2 0.279838 0.686506 0.579015 11.00000 -1.50000 AFIX 0 C93 1 0.490905 0.720981 0.394377 11.00000 0.08450 0.05183 = 0.05089 -0.03204 -0.03069 -0.00470 AFIX 23 H93A 2 0.437788 0.700796 0.391984 11.00000 -1.20000 H93B 2 0.509292 0.757785 0.361291 11.00000 -1.20000 AFIX 0 C94 1 0.557635 0.655246 0.398356 11.00000 0.11102 0.07589 = 0.07814 -0.01526 -0.04065 0.04473 AFIX 23 H94A 2 0.541558 0.619073 0.432067 11.00000 -1.20000 H94B 2 0.612463 0.675084 0.397882 11.00000 -1.20000 AFIX 0 C95 1 0.568633 0.611626 0.352581 11.00000 0.14987 0.07331 = 0.10755 -0.00751 -0.04053 0.01429 AFIX 23 H95A 2 0.601079 0.561341 0.360584 11.00000 -1.20000 H95B 2 0.512347 0.602275 0.347278 11.00000 -1.20000 AFIX 0 C96 1 0.616551 0.661601 0.303402 11.00000 0.23051 0.09050 = 0.11968 -0.02884 0.04349 0.04281 AFIX 33 H96A 2 0.621792 0.636696 0.273417 11.00000 -1.50000 H96B 2 0.673338 0.668085 0.308368 11.00000 -1.50000 H96C 2 0.585287 0.712108 0.296844 11.00000 -1.50000 AFIX 0 MOLE 7 P1 5 0.063700 0.598678 0.456832 11.00000 0.03392 0.02425 = 0.03380 0.00002 -0.00430 -0.00819 O1 4 0.081054 0.515914 0.450634 11.00000 0.06535 0.02295 = 0.05872 -0.00494 0.03003 -0.01186 O2 4 0.135371 0.623052 0.478634 11.00000 0.05047 0.05788 = 0.04448 0.02117 -0.02405 -0.02312 AFIX 147 H02 2 0.169745 0.647425 0.453912 11.00000 -1.50000 AFIX 0 O3 4 0.052684 0.655561 0.406972 11.00000 0.05167 0.04122 = 0.03393 0.01856 -0.02151 -0.02771 O4 4 -0.018490 0.605390 0.499419 11.00000 0.03795 0.01548 = 0.04582 -0.00101 0.00442 -0.00620 AFIX 147 H04 2 -0.034875 0.561290 0.513064 11.00000 -1.50000 AFIX 0 MOLE 8 SAME 0.02 P1 > O4 P2 5 0.244455 0.750373 0.362529 11.00000 0.02810 0.02414 = 0.04330 -0.00154 -0.00648 -0.00879 O5 4 0.237350 0.715069 0.419575 11.00000 0.07662 0.07715 = 0.05576 0.02346 -0.04207 -0.05035 O6 4 0.327608 0.727318 0.328876 11.00000 0.02474 0.03327 = 0.10435 -0.02555 -0.00012 -0.00388 O7 4 0.232563 0.839078 0.356372 11.00000 0.03045 0.02694 = 0.06322 -0.01807 0.01488 -0.00510 AFIX 147 H07 2 0.271429 0.859082 0.332571 11.00000 -1.50000 AFIX 0 O8 4 0.170730 0.725388 0.342052 11.00000 0.02821 0.03706 = 0.03146 0.00034 -0.00703 -0.01767 AFIX 147 H08 2 0.138844 0.698731 0.366986 11.00000 -1.50000 AFIX 0 MOLE 9 SAME 0.02 P1 > O4 P3 5 0.930572 0.405059 0.044942 11.00000 0.02724 0.02111 = 0.03345 0.00091 -0.00258 -0.00864 O9 4 0.862213 0.373510 0.023827 11.00000 0.05110 0.05220 = 0.02752 0.01060 -0.01553 -0.01572 AFIX 147 H09 2 0.830256 0.347060 0.048840 11.00000 -1.50000 AFIX 0 O10 4 0.909938 0.489162 0.045300 11.00000 0.04468 0.03025 = 0.05745 0.00016 0.01588 0.00003 O11 4 1.015113 0.393523 0.005845 11.00000 0.04305 0.01077 = 0.04892 -0.00141 0.00589 -0.00240 AFIX 147 H011 2 1.029516 0.436392 -0.012218 11.00000 -1.50000 AFIX 0 O12 4 0.936369 0.356596 0.098523 11.00000 0.03638 0.05261 = 0.03387 0.00195 -0.01778 -0.01973 MOLE 10 SAME 0.02 P1 > O4 P4 5 0.752774 0.248228 0.142648 11.00000 0.02446 0.02764 = 0.03388 0.00321 -0.00416 -0.01001 O13 4 0.746158 0.297473 0.089723 11.00000 0.04127 0.05581 = 0.04381 0.01294 -0.01966 -0.02352 O14 4 0.825232 0.275544 0.163517 11.00000 0.02757 0.04267 = 0.02794 0.00490 -0.00377 -0.01327 AFIX 147 H014 2 0.855049 0.304744 0.139009 11.00000 -1.50000 AFIX 0 O15 4 0.768128 0.163447 0.142307 11.00000 0.03340 0.03302 = 0.04930 -0.01272 0.00197 -0.00199 O16 4 0.671173 0.263196 0.183060 11.00000 0.03251 0.02913 = 0.06690 -0.00832 0.00439 -0.00734 AFIX 147 H016 2 0.653507 0.220976 0.200376 11.00000 -1.50000 AFIX 0 MOLE 11 SAME 0.02 P1 > O4 P5 5 0.591641 0.073553 0.225618 11.00000 0.03471 0.05875 = 0.05902 0.01595 -0.02014 -0.02561 O17 4 0.689053 0.058520 0.209561 11.00000 0.04799 0.04173 = 0.06498 0.00068 -0.00817 -0.02035 AFIX 147 H017 2 0.708475 0.094664 0.185588 11.00000 -1.50000 AFIX 0 O18 4 0.570078 0.157494 0.218383 11.00000 0.02506 0.07662 = 0.15368 -0.00159 0.01685 0.00621 O19 4 0.563250 0.028613 0.280983 11.00000 0.06026 0.08682 = 0.04544 0.01725 -0.02266 -0.02425 O20 4 0.550173 0.044210 0.188212 11.00000 0.12039 0.19330 = 0.08755 0.08310 -0.07124 -0.12685 AFIX 147 H020 2 0.511017 0.016519 0.205512 11.00000 -1.50000 AFIX 0 MOLE 12 SAME 0.02 P1 > O4 P6 5 0.426595 0.897390 0.267719 11.00000 0.04881 0.10592 = 0.06831 0.04311 -0.03634 -0.05951 O21 4 0.454296 0.940223 0.212915 11.00000 0.05989 0.09263 = 0.05089 0.02886 -0.02637 -0.05064 O22 4 0.497572 0.894955 0.296962 11.00000 0.10919 0.12113 = 0.10515 -0.00624 -0.02723 -0.02237 AFIX 147 H022 2 0.544356 0.897725 0.275636 11.00000 -1.50000 AFIX 0 O23 4 0.429333 0.810799 0.266077 11.00000 0.03592 0.12851 = 0.21672 0.06520 0.03974 -0.01644 AFIX 147 H023 2 0.382307 0.793697 0.281662 11.00000 -1.50000 AFIX 0 O24 4 0.338506 0.923456 0.292236 11.00000 0.12521 0.04447 = 0.05981 -0.02039 0.01397 -0.03617 MOLE 13 C97 1 0.513927 0.138547 0.884115 11.00000 0.08855 0.25977 = 0.06949 -0.05675 -0.03659 0.06317 AFIX 23 H97A 2 0.474873 0.122813 0.865132 11.00000 -1.20000 H97B 2 0.567227 0.151597 0.858658 11.00000 -1.20000 AFIX 0 CL1 6 0.536394 0.062118 0.931919 11.00000 0.15388 0.15047 = 0.10551 -0.02477 -0.04166 -0.02581 CL2 6 0.467740 0.220676 0.908300 11.00000 0.13341 0.16716 = 0.12388 -0.06310 -0.03320 0.00131 MOLE 14 SAME 0.02 C97 > CL2 C98 1 0.867995 0.545290 0.422372 11.00000 0.04598 0.08923 = 0.03554 -0.00029 -0.01164 0.00013 AFIX 23 H98A 2 0.868666 0.500430 0.451554 11.00000 -1.20000 H98B 2 0.910565 0.579778 0.423955 11.00000 -1.20000 AFIX 0 CL3 6 0.767571 0.594200 0.429835 11.00000 0.06457 0.07556 = 0.09730 -0.02064 -0.00065 -0.00092 CL4 6 0.895743 0.513655 0.362697 11.00000 0.09039 0.08843 = 0.06584 -0.03393 -0.01030 0.00343 MOLE 15 SAME 0.02 C97 > CL2 C99 1 0.329199 0.142587 0.784949 11.00000 0.15726 0.13204 = 0.18441 -0.08452 -0.14251 0.07149 AFIX 23 H99A 2 0.385421 0.150228 0.761432 11.00000 -1.20000 H99B 2 0.322066 0.086630 0.794707 11.00000 -1.20000 AFIX 0 CL5 6 0.250424 0.188195 0.752483 11.00000 0.12260 0.12996 = 0.13364 -0.01363 -0.05142 -0.00344 CL6 6 0.325330 0.179064 0.841846 11.00000 0.13327 0.14034 = 0.14272 -0.05546 -0.05158 0.01962 MOLE 16 SAME 0.02 C97 > CL2 C100 1 0.491488 0.127613 0.387889 11.00000 0.11794 0.07803 = 0.09529 -0.04280 -0.02649 -0.00441 AFIX 23 H10C 2 0.433592 0.122959 0.382892 11.00000 -1.20000 H10D 2 0.532234 0.123020 0.354863 11.00000 -1.20000 AFIX 0 CL7 6 0.515848 0.056754 0.437587 11.00000 0.13951 0.11927 = 0.11012 -0.02205 -0.03221 -0.02072 CL8 6 0.496759 0.217247 0.404027 11.00000 0.18825 0.15059 = 0.14549 -0.04089 -0.05678 0.00608 MOLE 17 SAME 0.02 C97 > CL2 C101 1 0.212482 0.867308 0.228228 11.00000 0.06863 0.05516 = 0.05404 0.00279 -0.03068 0.00157 AFIX 23 H10E 2 0.257600 0.893258 0.236031 11.00000 -1.20000 H10F 2 0.204117 0.818720 0.254294 11.00000 -1.20000 AFIX 0 CL9 6 0.244832 0.846439 0.166071 11.00000 0.13820 0.11454 = 0.09184 -0.02403 -0.02226 -0.03549 CL10 6 0.116598 0.927332 0.233961 11.00000 0.07772 0.09447 = 0.11225 0.02388 -0.02352 -0.01203 MOLE 18 SAME 0.02 C97 > CL2 C102 1 0.124711 0.453726 0.083021 11.00000 0.04667 0.07758 = 0.04282 -0.01392 -0.01807 -0.00410 AFIX 23 H10E 2 0.086823 0.415215 0.081114 11.00000 -1.20000 H10F 2 0.124301 0.496106 0.052237 11.00000 -1.20000 AFIX 0 CL11 6 0.228298 0.410797 0.081402 11.00000 0.08203 0.09244 = 0.09959 -0.02414 -0.00290 -0.00137 CL12 6 0.086305 0.490276 0.140844 11.00000 0.05677 0.06333 = 0.06285 -0.01888 -0.00063 -0.00939 MOLE 19 SAME 0.02 C97 > CL2 C103 1 0.218132 0.863257 0.723402 11.00000 0.09993 0.09238 = 0.05054 0.02320 -0.04480 -0.01919 AFIX 23 H10G 2 0.205205 0.822671 0.755170 11.00000 -1.20000 H10H 2 0.248214 0.902629 0.731854 11.00000 -1.20000 AFIX 0 CL13 6 0.123746 0.905366 0.704956 11.00000 0.08661 0.07682 = 0.08538 0.00117 -0.02639 0.00050 CL14 6 0.283755 0.822867 0.672587 11.00000 0.09244 0.10638 = 0.11231 -0.02493 -0.02921 -0.00964 MOLE 20 SAME 0.02 C97 > CL2 C104 1 0.369149 0.195845 0.262810 11.00000 0.07660 0.28546 = 0.05823 -0.06691 -0.00811 -0.00606 AFIX 23 H10I 2 0.428391 0.200079 0.242972 11.00000 -1.20000 H10J 2 0.357745 0.140748 0.271867 11.00000 -1.20000 AFIX 0 CL15 6 0.299575 0.246844 0.224071 11.00000 0.12524 0.14617 = 0.14419 -0.03416 -0.02068 -0.00731 CL16 6 0.357029 0.232097 0.320880 11.00000 0.25677 0.35839 = 0.25929 -0.16670 -0.07113 0.00579 HKLF 4 REM 01SOT061 in P-1 REM R1 = 0.1694 for 10118 Fo > 4sig(Fo) and 0.2638 for all 20248 data REM 1417 parameters refined using 860 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 3.236, deepest hole -1.658, 1-sigma level 0.173 Q1 1 0.3436 0.1787 0.3395 11.00000 0.05 3.24 Q2 1 0.3787 0.2759 0.3029 11.00000 0.05 2.88 Q3 1 0.3949 0.0437 0.3253 11.00000 0.05 2.67 Q4 1 0.4492 0.1680 0.9297 11.00000 0.05 2.54 Q5 1 0.2966 0.2401 0.7249 11.00000 0.05 2.37 Q6 1 0.4404 0.1762 0.4273 11.00000 0.05 2.06 Q7 1 0.1265 0.9049 0.1994 11.00000 0.05 2.02 Q8 1 0.4412 0.9635 0.3156 11.00000 0.05 1.94 Q9 1 0.2554 0.1834 0.2512 11.00000 0.05 1.41 Q10 1 0.4050 0.9360 0.2822 11.00000 0.05 1.40 Q11 1 0.1124 0.9328 0.7415 11.00000 0.05 1.26 Q12 1 0.5685 0.0192 0.9280 11.00000 0.05 1.21 Q13 1 0.9158 0.5127 0.3575 11.00000 0.05 1.19 Q14 1 0.3006 0.8202 0.1638 11.00000 0.05 1.15 Q15 1 0.4377 0.8354 0.2991 11.00000 0.05 1.12 Q16 1 0.5677 0.0295 0.1838 11.00000 0.05 1.10 Q17 1 0.3761 0.2722 0.8018 11.00000 0.05 1.07 Q18 1 0.3417 0.6529 0.5716 11.00000 0.05 1.07 Q19 1 0.5773 0.1079 0.2376 11.00000 0.05 1.01 Q20 1 -0.1738 -0.0884 0.1724 11.00000 0.05 1.00 Q21 1 0.7727 0.6069 0.4027 11.00000 0.05 0.99 Q22 1 0.5576 0.3778 0.2757 11.00000 0.05 0.96 Q23 1 0.5389 0.3292 0.3211 11.00000 0.05 0.95 Q24 1 0.4819 0.0728 0.9364 11.00000 0.05 0.93 Q25 1 0.4599 0.6811 0.1776 11.00000 0.05 0.92 Q26 1 0.4548 0.6088 0.2208 11.00000 0.05 0.92 Q27 1 0.5772 0.1834 0.2490 11.00000 0.05 0.91 Q28 1 0.4617 0.2434 0.9020 11.00000 0.05 0.88 Q29 1 0.3570 0.8472 0.6182 11.00000 0.05 0.87 Q30 1 0.6438 0.1378 0.8846 11.00000 0.05 0.86