TITL s92 in P-1 CELL 0.71073 12.7864 17.1825 22.7443 99.355 99.419 99.681 ZERR 2.00 0.0005 0.0007 0.0008 0.002 0.003 0.004 LATT 1 SFAC C H N O F S PB UNIT 120 132 60 68 36 12 8 MERG 2 OMIT -3.00 55.00 OMIT -4 1 2 OMIT 0 5 0 OMIT -4 -3 4 OMIT -2 2 6 EADP C76A C76B EADP O76A O76B EADP O77A O77B EADP O78A O78B EADP F76A F76B EADP F77A F77B EADP F78A F78B EADP S76A S76B DFIX 0.84 0.005 O1W H1WA O1W H1WB O2W H2WA O2W H2WB DFIX 0.84 0.005 O3W H3WA O3W H3WB O4W H4WA O4W H4WB DFIX 0.84 0.005 O5W H5WA O5W H5WB O6W H6WA O6W H6WB DFIX 0.84 0.005 O7W H7WA O7W H7WB O8W H8WA O8W H8WB DFIX 0.84 0.005 O9W H9WA O9W H9WB O10W H10W O10W H11W DANG 1.35 0.005 H1WA H1WB H2WA H2WB H3WA H3WB DANG 1.35 0.005 H4WA H4WB H5WA H5WB H6WA H6WB DANG 1.35 0.005 H7WA H7WB H8WA H8WB H9WA H9WB H10W H11W FMAP 2 PLAN 10 SIZE 0.04 0.16 0.24 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.027400 15.793900 FVAR 0.57521 0.51348 PB1 7 0.166985 0.272116 -0.086640 11.00000 0.03177 0.02361 = 0.02432 0.00458 0.00017 0.00157 PB2 7 0.327403 0.296300 0.089447 11.00000 0.02487 0.02126 = 0.02287 0.00453 0.00364 0.00436 PB3 7 0.464841 0.321270 0.401993 11.00000 0.02347 0.02513 = 0.02180 0.00410 0.00241 0.00461 PB4 7 0.519302 0.296213 0.574801 11.00000 0.03143 0.02575 = 0.02272 0.00505 0.00599 0.00895 MOLE 1 C1 1 0.218804 0.450166 -0.150908 11.00000 0.03079 0.03438 = 0.02529 0.00598 -0.00257 0.00164 AFIX 43 H1 2 0.170678 0.415914 -0.185097 11.00000 -1.20000 AFIX 0 C2 1 0.269173 0.525578 -0.157567 11.00000 0.02923 0.03229 = 0.02852 0.01360 0.00499 0.00953 AFIX 43 H2 2 0.257033 0.542190 -0.195536 11.00000 -1.20000 AFIX 0 C3 1 0.337893 0.576018 -0.106989 11.00000 0.02584 0.02795 = 0.02981 0.00832 0.00727 0.00398 AFIX 43 H3 2 0.371466 0.628772 -0.109447 11.00000 -1.20000 AFIX 0 C4 1 0.356976 0.548365 -0.052681 11.00000 0.02585 0.02763 = 0.02402 0.00567 0.00405 0.00563 AFIX 43 H4 2 0.405050 0.581253 -0.017870 11.00000 -1.20000 AFIX 0 C5 1 0.304121 0.471656 -0.050625 11.00000 0.02621 0.02167 = 0.02472 0.00339 0.00339 0.00719 C6 1 0.321713 0.436723 0.005582 11.00000 0.02684 0.02626 = 0.02348 0.00730 0.00538 0.00706 C7 1 0.457166 0.491845 0.152087 11.00000 0.02713 0.02253 = 0.02136 0.00515 0.00496 0.00661 C8 1 0.473278 0.455067 0.207167 11.00000 0.02607 0.02316 = 0.02175 0.00293 0.00346 0.00550 C9 1 0.436389 0.344834 0.249970 11.00000 0.03525 0.02372 = 0.02672 0.00616 0.00164 0.00170 AFIX 43 H9 2 0.405074 0.289356 0.244780 11.00000 -1.20000 AFIX 0 C10 1 0.533439 0.498192 0.263193 11.00000 0.02894 0.02182 = 0.02362 0.00326 0.00374 0.00353 AFIX 43 H10 2 0.570330 0.552271 0.267652 11.00000 -1.20000 AFIX 0 C11 1 0.537523 0.459225 0.312320 11.00000 0.02635 0.02576 = 0.02384 0.00296 0.00313 0.00725 C12 1 0.590650 0.500579 0.375627 11.00000 0.02636 0.02567 = 0.02346 0.00422 0.00380 0.00659 C13 1 0.614706 0.453354 0.516072 11.00000 0.02523 0.02479 = 0.02216 0.00067 0.00330 0.00774 C14 1 0.668861 0.488124 0.580785 11.00000 0.02618 0.02886 = 0.02181 0.00197 0.00307 0.01144 C15 1 0.732376 0.564655 0.598542 11.00000 0.03282 0.03220 = 0.02568 0.00197 0.00067 0.00989 AFIX 43 H15 2 0.744498 0.597603 0.569610 11.00000 -1.20000 AFIX 0 C16 1 0.778061 0.592159 0.659853 11.00000 0.03615 0.03867 = 0.03209 -0.00255 -0.00242 0.00526 AFIX 43 H16 2 0.821693 0.644558 0.673716 11.00000 -1.20000 AFIX 0 C17 1 0.758713 0.541549 0.700519 11.00000 0.05155 0.04837 = 0.02012 0.00215 -0.00310 0.01177 AFIX 43 H17 2 0.788570 0.558945 0.742661 11.00000 -1.20000 AFIX 0 C18 1 0.695899 0.466231 0.678773 11.00000 0.05033 0.04248 = 0.02021 0.00519 0.00142 0.01017 AFIX 43 H18 2 0.683347 0.431888 0.706750 11.00000 -1.20000 AFIX 0 N1 3 0.234771 0.423328 -0.098581 11.00000 0.02893 0.02655 = 0.02526 0.00674 0.00078 0.00300 N2 3 0.385260 0.483260 0.053479 11.00000 0.02822 0.02291 = 0.02047 0.00394 0.00197 0.00250 N3 3 0.398702 0.444288 0.102992 11.00000 0.02761 0.02253 = 0.02070 0.00481 0.00424 0.00213 N4 3 0.503686 0.568455 0.155633 11.00000 0.03814 0.02072 = 0.01771 0.00262 0.00021 0.00029 AFIX 93 H4A 2 0.495883 0.590355 0.123202 11.00000 -1.20000 H4B 2 0.542176 0.597093 0.190403 11.00000 -1.20000 AFIX 0 N5 3 0.424524 0.377556 0.200608 11.00000 0.02817 0.02627 = 0.02407 0.00553 0.00368 0.00527 N6 3 0.487105 0.381591 0.305196 11.00000 0.03003 0.02576 = 0.02390 0.00473 0.00297 0.00420 N7 3 0.642665 0.577481 0.386596 11.00000 0.03728 0.02282 = 0.02109 0.00206 -0.00059 0.00292 AFIX 93 H7A 2 0.670543 0.602839 0.424175 11.00000 -1.20000 H7B 2 0.648966 0.602656 0.356225 11.00000 -1.20000 AFIX 0 N8 3 0.577439 0.458614 0.417685 11.00000 0.02833 0.02469 = 0.01867 0.00044 -0.00059 0.00546 N9 3 0.628988 0.498820 0.476202 11.00000 0.02727 0.02834 = 0.02167 0.00067 0.00030 0.00543 N10 3 0.651082 0.438580 0.619554 11.00000 0.03762 0.03311 = 0.02421 0.00367 0.00330 0.01125 O1 4 0.271906 0.363334 0.002461 11.00000 0.03504 0.02348 = 0.02218 0.00514 0.00057 0.00013 O2 4 0.560867 0.379946 0.504528 11.00000 0.03531 0.02454 = 0.02156 0.00374 0.00241 0.00491 MOLE 2 C21 1 -0.056463 0.351888 -0.048457 11.00000 0.04787 0.02815 = 0.04167 0.01246 -0.00323 0.00779 AFIX 43 H21 2 -0.038187 0.385807 -0.075854 11.00000 -1.20000 AFIX 0 C22 1 -0.146321 0.358413 -0.024009 11.00000 0.04486 0.03381 = 0.04881 0.00640 -0.00112 0.01759 AFIX 43 H22 2 -0.188742 0.396578 -0.033901 11.00000 -1.20000 AFIX 0 C23 1 -0.174415 0.308513 0.015368 11.00000 0.03524 0.03703 = 0.04899 0.00598 0.00295 0.01693 AFIX 43 H23 2 -0.236536 0.311771 0.032818 11.00000 -1.20000 AFIX 0 C24 1 -0.110323 0.253659 0.028920 11.00000 0.03348 0.02930 = 0.03393 0.00385 0.00250 0.00873 AFIX 43 H24 2 -0.128106 0.218529 0.055604 11.00000 -1.20000 AFIX 0 C25 1 -0.019383 0.250962 0.002720 11.00000 0.02744 0.02485 = 0.02761 0.00170 -0.00372 0.00349 C26 1 0.055769 0.195270 0.016465 11.00000 0.02546 0.02399 = 0.02323 0.00026 -0.00119 0.00259 C27 1 0.061767 0.030416 0.083567 11.00000 0.02717 0.02206 = 0.02216 0.00213 0.00281 0.00506 C28 1 0.142527 -0.014109 0.109627 11.00000 0.02928 0.02467 = 0.02170 0.00425 0.00462 0.00887 C29 1 0.180837 -0.132194 0.128576 11.00000 0.03999 0.02246 = 0.03956 0.00302 -0.00330 0.00470 AFIX 43 H29 2 0.159648 -0.189068 0.122569 11.00000 -1.20000 AFIX 0 C30 1 0.242567 0.026780 0.143492 11.00000 0.02876 0.02187 = 0.01919 0.00205 0.00467 0.00395 AFIX 43 H30 2 0.264974 0.083380 0.148032 11.00000 -1.20000 AFIX 0 C31 1 0.308331 -0.019660 0.170461 11.00000 0.02962 0.02507 = 0.02089 0.00219 0.00688 0.00870 C32 1 0.414367 0.016746 0.212757 11.00000 0.02736 0.03072 = 0.01763 0.00384 0.00507 0.00946 C33 1 0.538552 0.178703 0.312958 11.00000 0.02793 0.02423 = 0.02572 0.00742 0.00177 0.00598 C34 1 0.645038 0.216968 0.353757 11.00000 0.02912 0.02391 = 0.02274 0.00519 0.00517 0.00461 C35 1 0.737266 0.185290 0.354495 11.00000 0.03451 0.03108 = 0.02883 0.00246 0.00345 0.00993 AFIX 43 H35 2 0.736290 0.136575 0.327602 11.00000 -1.20000 AFIX 0 C36 1 0.831084 0.225120 0.394740 11.00000 0.02856 0.03775 = 0.03706 0.00339 0.00365 0.00876 AFIX 43 H36 2 0.895054 0.203633 0.396565 11.00000 -1.20000 AFIX 0 C37 1 0.830411 0.297266 0.432592 11.00000 0.02455 0.03906 = 0.03421 -0.00009 0.00119 0.00277 AFIX 43 H37 2 0.894380 0.326874 0.459783 11.00000 -1.20000 AFIX 0 C38 1 0.734741 0.324807 0.429730 11.00000 0.02848 0.02805 = 0.02820 0.00033 0.00235 0.00080 AFIX 43 H38 2 0.734362 0.374088 0.455547 11.00000 -1.20000 AFIX 0 N21 3 0.007633 0.299165 -0.035313 11.00000 0.03393 0.02183 = 0.03403 0.00588 -0.00190 0.00578 N22 3 0.019581 0.140291 0.045527 11.00000 0.02773 0.02593 = 0.02597 0.00778 0.00361 0.00774 N23 3 0.094669 0.093089 0.060730 11.00000 0.02341 0.02450 = 0.02701 0.00544 0.00485 0.00626 AFIX 43 H23A 2 0.161558 0.105025 0.055168 11.00000 -1.20000 AFIX 0 N24 3 -0.040882 0.007383 0.086577 11.00000 0.02335 0.03032 = 0.03782 0.01194 0.00552 0.00605 AFIX 93 H24A 2 -0.089146 0.034490 0.072984 11.00000 -1.20000 H24B 2 -0.060950 -0.035058 0.102173 11.00000 -1.20000 AFIX 0 N25 3 0.109719 -0.094063 0.102216 11.00000 0.03139 0.02294 = 0.03175 0.00443 0.00101 0.00681 N26 3 0.278705 -0.099685 0.162550 11.00000 0.03273 0.02308 = 0.02986 0.00160 -0.00194 0.00631 N27 3 0.463684 -0.033180 0.240765 11.00000 0.02944 0.02789 = 0.03295 0.00705 0.00025 0.00458 AFIX 93 H27A 2 0.523502 -0.014205 0.268198 11.00000 -1.20000 H27B 2 0.436511 -0.085202 0.231872 11.00000 -1.20000 AFIX 0 N28 3 0.443830 0.094329 0.220658 11.00000 0.02844 0.02668 = 0.02796 -0.00126 -0.00333 0.00759 N29 3 0.540969 0.125229 0.264158 11.00000 0.02776 0.02586 = 0.03084 -0.00096 -0.00311 0.00771 AFIX 43 H29A 2 0.601378 0.109403 0.258985 11.00000 -1.20000 AFIX 0 N30 3 0.642687 0.285491 0.392405 11.00000 0.02380 0.02569 = 0.02284 0.00231 0.00392 0.00249 O21 4 0.147829 0.206611 0.000492 11.00000 0.02640 0.02704 = 0.03035 0.00899 0.00337 0.00435 O22 4 0.452173 0.196068 0.324700 11.00000 0.02757 0.03304 = 0.02778 -0.00050 0.00347 0.00497 MOLE 3 C41 1 0.138960 0.417363 0.111208 11.00000 0.03805 0.02777 = 0.03638 0.01062 0.00922 0.00933 AFIX 43 H41 2 0.178917 0.445303 0.086622 11.00000 -1.20000 AFIX 0 C42 1 0.051705 0.446728 0.129277 11.00000 0.04511 0.03158 = 0.04469 0.01128 0.01027 0.01852 AFIX 43 H42 2 0.033145 0.494003 0.117511 11.00000 -1.20000 AFIX 0 C43 1 -0.007262 0.406143 0.164479 11.00000 0.03542 0.03739 = 0.04318 0.00630 0.01129 0.01727 AFIX 43 H43 2 -0.066779 0.425201 0.177641 11.00000 -1.20000 AFIX 0 C44 1 0.021659 0.337144 0.180345 11.00000 0.02903 0.03433 = 0.03704 0.00681 0.00980 0.00823 AFIX 43 H44 2 -0.018929 0.307241 0.203628 11.00000 -1.20000 AFIX 0 C45 1 0.110930 0.312303 0.161700 11.00000 0.02522 0.02139 = 0.02310 -0.00005 0.00148 0.00572 C46 1 0.154731 0.240978 0.179910 11.00000 0.02538 0.02047 = 0.02415 0.00100 0.00205 0.00273 C47 1 0.079454 0.084815 0.249621 11.00000 0.03057 0.02506 = 0.02387 0.00231 0.00585 0.00755 C48 1 0.129569 0.022553 0.276399 11.00000 0.03002 0.02507 = 0.02609 0.00509 0.00972 0.00618 C49 1 0.119649 -0.107715 0.286269 11.00000 0.04198 0.02094 = 0.04269 0.00351 -0.00003 0.00257 AFIX 43 H49 2 0.079656 -0.161518 0.276428 11.00000 -1.20000 AFIX 0 C50 1 0.231634 0.043714 0.313878 11.00000 0.03148 0.02270 = 0.03137 0.00447 0.00942 0.00401 AFIX 43 H50 2 0.271792 0.097469 0.323805 11.00000 -1.20000 AFIX 0 C51 1 0.271049 -0.018763 0.335847 11.00000 0.02854 0.02412 = 0.02445 0.00226 0.00786 0.00549 C52 1 0.378687 -0.005834 0.376673 11.00000 0.03133 0.02602 = 0.02381 0.00665 0.00781 0.00795 C53 1 0.553991 0.154316 0.475442 11.00000 0.02579 0.02579 = 0.02479 0.00723 0.00887 0.00726 C54 1 0.662858 0.174145 0.515041 11.00000 0.02775 0.03106 = 0.02487 0.00737 0.00554 0.00858 C55 1 0.740390 0.126930 0.508903 11.00000 0.03418 0.03816 = 0.03354 0.00742 0.01062 0.01446 AFIX 43 H55 2 0.724189 0.078446 0.479375 11.00000 -1.20000 AFIX 0 C56 1 0.840887 0.151593 0.546286 11.00000 0.02976 0.05594 = 0.03872 0.01838 0.00712 0.01700 AFIX 43 H56 2 0.894733 0.120088 0.542830 11.00000 -1.20000 AFIX 0 C57 1 0.862979 0.222265 0.588770 11.00000 0.02737 0.05503 = 0.03704 0.01349 0.00327 0.00569 AFIX 43 H57 2 0.932428 0.240920 0.614245 11.00000 -1.20000 AFIX 0 C58 1 0.781049 0.265534 0.593385 11.00000 0.03260 0.04354 = 0.02856 0.00740 0.00193 0.00551 AFIX 43 H58 2 0.795104 0.313396 0.623410 11.00000 -1.20000 AFIX 0 N41 3 0.168854 0.351549 0.126990 11.00000 0.03066 0.02236 = 0.02922 0.00458 0.00655 0.00736 N42 3 0.102894 0.202096 0.215921 11.00000 0.02458 0.03036 = 0.03437 0.01082 0.00814 0.00905 AFIX 43 H42A 2 0.042136 0.213399 0.225021 11.00000 -1.20000 AFIX 0 N43 3 0.149517 0.142280 0.238710 11.00000 0.03077 0.02965 = 0.02905 0.01031 0.00978 0.00896 N44 3 -0.028198 0.073800 0.238481 11.00000 0.02826 0.03170 = 0.04292 0.01100 0.00538 0.00545 AFIX 93 H44A 2 -0.060500 0.108250 0.221506 11.00000 -1.20000 H44B 2 -0.066954 0.032078 0.248104 11.00000 -1.20000 AFIX 0 N45 3 0.072307 -0.052597 0.262547 11.00000 0.03459 0.02641 = 0.03245 0.00697 0.00167 0.00416 N46 3 0.216711 -0.094781 0.322107 11.00000 0.03591 0.02273 = 0.03534 0.00355 0.00356 0.00438 N47 3 0.427372 -0.066827 0.379298 11.00000 0.03708 0.02500 = 0.03180 0.00352 0.00349 0.01128 AFIX 93 H47A 2 0.491606 -0.059841 0.402650 11.00000 -1.20000 H47B 2 0.395834 -0.114774 0.357710 11.00000 -1.20000 AFIX 0 N48 3 0.422202 0.067052 0.407990 11.00000 0.02796 0.02279 = 0.03044 0.00396 0.00568 0.00930 AFIX 43 H48 2 0.386274 0.106363 0.406757 11.00000 -1.20000 AFIX 0 N49 3 0.526121 0.081085 0.443171 11.00000 0.02579 0.02608 = 0.03036 0.00405 0.00614 0.00850 N50 3 0.683585 0.242486 0.557337 11.00000 0.02837 0.03270 = 0.02329 0.00577 0.00420 0.00598 O41 4 0.234681 0.222492 0.161465 11.00000 0.02698 0.02793 = 0.03342 0.00945 0.00887 0.00825 O42 4 0.495194 0.208748 0.475806 11.00000 0.02564 0.02729 = 0.02522 0.00628 0.00631 0.00873 MOLE 4 C61 1 0.523415 0.169172 -0.070116 11.00000 0.03000 0.04258 = 0.04882 -0.00469 0.00924 0.00118 O61 4 0.339170 0.200003 -0.055510 11.00000 0.02953 0.03029 = 0.04115 0.00907 0.01019 0.00378 O62 4 0.462452 0.302570 -0.085708 11.00000 0.05568 0.03507 = 0.04369 0.01624 0.00927 -0.00294 O63 4 0.498537 0.276411 0.016661 11.00000 0.04758 0.03857 = 0.03024 0.00078 0.00580 -0.00208 F61 5 0.483246 0.132733 -0.127094 11.00000 0.06076 0.06223 = 0.04765 -0.01607 0.01712 0.00787 F62 5 0.627508 0.201877 -0.065050 11.00000 0.03298 0.07590 = 0.09460 -0.01767 0.02285 0.00345 F63 5 0.517378 0.114000 -0.035251 11.00000 0.06603 0.04401 = 0.08007 0.01303 0.00124 0.02351 S61 6 0.449123 0.246090 -0.046144 11.00000 0.03270 0.02454 = 0.02915 0.00477 0.00932 0.00230 MOLE 5 SAME C61 > S61 C64 1 0.884890 0.786065 0.499722 11.00000 0.03286 0.05319 = 0.05565 0.00231 0.01041 0.01328 O64 4 0.693447 0.712924 0.502338 11.00000 0.03292 0.03172 = 0.04177 -0.00278 0.00784 0.00316 O65 4 0.746276 0.857406 0.543077 11.00000 0.02898 0.03323 = 0.06868 -0.00329 0.01172 0.00524 O66 4 0.821725 0.764262 0.598687 11.00000 0.10653 0.05123 = 0.03383 0.01048 -0.00080 -0.00874 F64 5 0.850395 0.793525 0.443169 11.00000 0.07316 0.10193 = 0.04273 0.00663 0.02778 -0.00234 F65 5 0.926251 0.720777 0.497632 11.00000 0.05568 0.08433 = 0.13218 -0.00296 0.01741 0.04462 F66 5 0.963683 0.848406 0.526922 11.00000 0.02758 0.07969 = 0.09072 -0.00157 0.01382 -0.00303 S64 6 0.774209 0.779800 0.540720 11.00000 0.03516 0.03118 = 0.03079 0.00180 0.01047 0.00282 MOLE 6 SAME C61 > S61 C67 1 0.872066 0.973150 0.373782 11.00000 0.04041 0.04984 = 0.03824 0.00921 0.00813 0.01162 O67 4 0.788926 0.914279 0.261360 11.00000 0.06488 0.11805 = 0.03585 0.01779 0.02343 0.04574 O68 4 0.714788 0.853130 0.337274 11.00000 0.05003 0.03572 = 0.05636 0.00399 0.00506 0.01589 O69 4 0.681306 0.984430 0.323760 11.00000 0.03743 0.04127 = 0.04550 0.00834 0.00474 0.01703 F67 5 0.917250 1.043378 0.362051 11.00000 0.05319 0.06565 = 0.07495 0.02198 0.00410 -0.00635 F68 5 0.850342 0.987060 0.429752 11.00000 0.04858 0.07126 = 0.03664 -0.00125 0.00370 0.01489 F69 5 0.945706 0.926668 0.374979 11.00000 0.03979 0.09349 = 0.05525 0.02042 0.00852 0.03075 S67 6 0.750239 0.926972 0.317544 11.00000 0.03639 0.04688 = 0.02900 0.00456 0.00632 0.01740 MOLE 7 SAME C61 > S61 C70 1 0.317682 0.935348 0.907606 11.00000 0.04000 0.03782 = 0.05462 0.00425 0.00035 0.01229 O70 4 0.308815 0.788923 0.857716 11.00000 0.03499 0.03756 = 0.06638 0.00307 0.00346 0.00964 O71 4 0.281226 0.886255 0.792328 11.00000 0.04269 0.06992 = 0.04569 0.01242 0.01447 0.02079 O72 4 0.143073 0.840815 0.846696 11.00000 0.02521 0.04913 = 0.05021 0.01254 0.00542 0.00848 F70 5 0.424611 0.951382 0.914375 11.00000 0.04011 0.04673 = 0.11813 -0.00834 -0.01840 0.00501 F71 5 0.281728 1.002681 0.899429 11.00000 0.05563 0.03914 = 0.06885 0.00027 0.00533 0.01565 F72 5 0.290171 0.917257 0.958970 11.00000 0.10534 0.06920 = 0.03779 0.00178 -0.00181 0.02122 S70 6 0.256302 0.853296 0.843880 11.00000 0.02663 0.03750 = 0.03707 0.00183 0.00374 0.00862 MOLE 8 SAME C61 > S61 C73 1 0.304278 0.695223 0.206522 11.00000 0.05944 0.03935 = 0.05114 0.01450 -0.01210 0.00633 O73 4 0.480105 0.670038 0.267971 11.00000 0.05435 0.03614 = 0.03244 0.00394 0.00078 0.02246 O74 4 0.475638 0.802755 0.245741 11.00000 0.05064 0.04418 = 0.07353 0.02940 -0.00010 0.00665 O75 4 0.381121 0.755864 0.320499 11.00000 0.05799 0.06269 = 0.03511 0.00761 0.00963 0.03046 F73 5 0.331405 0.688423 0.152673 11.00000 0.12884 0.12816 = 0.03323 -0.01069 -0.01696 0.06163 F74 5 0.252868 0.625671 0.212392 11.00000 0.11635 0.06407 = 0.18838 0.07271 -0.10869 -0.04625 F75 5 0.233657 0.744371 0.207151 11.00000 0.03725 0.07372 = 0.08059 0.03666 -0.00129 0.01378 S73 6 0.422800 0.735508 0.266960 11.00000 0.04158 0.02787 = 0.02503 0.00269 0.00162 0.01254 MOLE 9 PART 1 SAME C61 > S61 C76A 1 0.958595 0.512757 0.405789 21.00000 0.05569 0.05270 = 0.04783 0.01181 -0.00812 -0.00977 O76A 4 0.994623 0.522843 0.300647 21.00000 0.12224 0.08841 = 0.05655 0.02772 0.02612 0.02394 O77A 4 0.813218 0.510656 0.315806 21.00000 0.09036 0.09030 = 0.05940 -0.02639 -0.01143 0.06457 O78A 4 0.896883 0.394721 0.313521 21.00000 0.11274 0.05648 = 0.11354 -0.00420 0.00663 0.04005 F76A 5 1.005182 0.588756 0.424529 21.00000 0.14925 0.07418 = 0.06777 -0.02781 0.02680 -0.03034 F77A 5 1.032214 0.471075 0.422620 21.00000 0.10615 0.11288 = 0.08998 0.00208 -0.00773 0.04128 F78A 5 0.880851 0.499004 0.437656 21.00000 0.08963 0.12743 = 0.05093 0.01340 0.01836 0.00803 S76A 6 0.909227 0.481077 0.325282 21.00000 0.07227 0.05456 = 0.04441 0.00186 0.01189 0.02394 PART 2 SAME C61 > S61 C76B 1 0.956280 0.531730 0.403564 -21.00000 0.05569 0.05270 = 0.04783 0.01181 -0.00812 -0.00977 O76B 4 0.963010 0.526956 0.292231 -21.00000 0.12224 0.08841 = 0.05655 0.02772 0.02612 0.02394 O77B 4 0.796921 0.463601 0.315607 -21.00000 0.09036 0.09030 = 0.05940 -0.02639 -0.01143 0.06457 O78B 4 0.959525 0.404192 0.331560 -21.00000 0.11274 0.05648 = 0.11354 -0.00420 0.00663 0.04005 F76B 5 0.926786 0.601182 0.409855 -21.00000 0.14925 0.07418 = 0.06777 -0.02781 0.02680 -0.03034 F77B 5 1.063218 0.547926 0.419676 -21.00000 0.10615 0.11288 = 0.08998 0.00208 -0.00773 0.04128 F78B 5 0.910622 0.494315 0.442907 -21.00000 0.08963 0.12743 = 0.05093 0.01340 0.01836 0.00803 S76B 6 0.911355 0.474336 0.327193 -21.00000 0.07227 0.05456 = 0.04441 0.00186 0.01189 0.02394 MOLE 10 PART 0 O1W 4 0.598377 0.863607 0.430565 11.00000 0.04117 0.04455 = 0.04765 0.02053 0.01089 0.01301 H1WA 2 0.643337 0.867648 0.462831 11.00000 -1.20000 H1WB 2 0.632786 0.861779 0.402137 11.00000 -1.20000 MOLE 11 O2W 4 0.010200 0.292004 0.819910 11.00000 0.04390 0.08410 = 0.06062 0.02618 -0.00648 -0.01045 H2WA 2 -0.055724 0.284757 0.804091 11.00000 -1.20000 H2WB 2 0.043350 0.283164 0.791210 11.00000 -1.20000 MOLE 12 O3W 4 0.112714 0.109513 -0.156768 11.00000 0.03397 0.03101 = 0.03150 0.00348 0.00672 0.00162 H3WA 2 0.072656 0.105661 -0.190733 11.00000 -1.20000 H3WB 2 0.171703 0.098484 -0.163684 11.00000 -1.20000 MOLE 13 O4W 4 0.300546 0.096897 0.033186 11.00000 0.03200 0.03721 = 0.03373 0.01259 0.00944 0.00882 H4WA 2 0.303189 0.110828 -0.000373 11.00000 -1.20000 H4WB 2 0.361587 0.115832 0.055651 11.00000 -1.20000 MOLE 14 O5W 4 0.458546 0.191605 0.131349 11.00000 0.02923 0.04202 = 0.04812 0.01980 0.00691 0.01127 H5WA 2 0.525210 0.204751 0.131946 11.00000 -1.20000 H5WB 2 0.452617 0.170081 0.161619 11.00000 -1.20000 MOLE 15 O6W 4 0.703981 0.737974 0.193778 11.00000 0.06485 0.04682 = 0.05358 0.00733 0.00900 0.00502 H6WA 2 0.640921 0.715020 0.194678 11.00000 -1.20000 H6WB 2 0.713666 0.784884 0.214319 11.00000 -1.20000 MOLE 16 O7W 4 0.737175 0.685405 0.304848 11.00000 0.05996 0.06400 = 0.05516 0.01827 0.01157 0.01678 H7WA 2 0.701841 0.692899 0.272370 11.00000 -1.20000 H7WB 2 0.734136 0.635453 0.300864 11.00000 -1.20000 MOLE 17 O8W 4 0.951849 0.679833 0.286861 11.00000 0.06058 0.08367 = 0.06226 0.00881 0.00825 0.00483 H8WA 2 0.905150 0.704473 0.298873 11.00000 -1.20000 H8WB 2 0.945658 0.637044 0.300846 11.00000 -1.20000 MOLE 18 O9W 4 0.997084 0.256367 0.306399 11.00000 0.07055 0.07191 = 0.06354 0.00807 0.03209 0.01703 H9WA 2 0.985594 0.256002 0.341718 11.00000 -1.20000 H9WB 2 0.943882 0.270511 0.286986 11.00000 -1.20000 MOLE 19 O10W 4 0.340225 0.675271 0.755312 11.00000 0.07423 0.07469 = 0.07229 0.00049 0.02139 0.02180 H10W 2 0.283903 0.658611 0.728133 11.00000 -1.20000 H11W 2 0.326740 0.712585 0.780122 11.00000 -1.20000 HKLF 4 REM s92 in P-1 REM R1 = 0.0321 for 20080 Fo > 4sig(Fo) and 0.0358 for all 21745 data REM 1454 parameters refined using 429 restraints END WGHT 0.0274 15.7966 REM Highest difference peak 2.154, deepest hole -1.796, 1-sigma level 0.132 Q1 1 0.9167 0.5471 0.3214 11.00000 0.05 2.15 Q2 1 0.2163 0.2634 -0.0997 11.00000 0.05 1.53 Q3 1 0.5159 0.2637 0.5972 11.00000 0.05 1.43 Q4 1 0.4609 0.2841 0.4244 11.00000 0.05 1.41 Q5 1 0.1593 0.2285 -0.0655 11.00000 0.05 1.40 Q6 1 0.1485 0.2073 -0.0989 11.00000 0.05 1.22 Q7 1 0.5435 0.3472 0.5833 11.00000 0.05 1.20 Q8 1 0.1718 0.3165 -0.1116 11.00000 0.05 1.16 Q9 1 0.5586 0.3347 0.5883 11.00000 0.05 1.16 Q10 1 0.3260 0.2564 0.1116 11.00000 0.05 1.15