TITL L s92 in P-1 CELL 0.71073 10.7863 18.4652 19.0801 68.711 81.679 82.351 ZERR 1.00 0.0009 0.0015 0.0019 0.004 0.005 0.007 LATT 1 SFAC C H O SI CL UNIT 104 96 28 8 40 MERG 2 OMIT 8 3 4 FMAP 2 PLAN 10 BOND $H ACTA SIZE 0.14 0.12 0.03 L.S. 8 TEMP -153.00 WGHT 0.032000 FVAR 0.05423 SI1 4 0.781924 0.440049 0.505179 11.00000 0.04386 0.03668 = 0.02698 -0.01453 0.00278 -0.00608 SI2 4 0.816738 0.554740 0.586293 11.00000 0.04003 0.03663 = 0.02560 -0.01427 0.00530 -0.00448 SI3 4 1.068009 0.456908 0.641328 11.00000 0.03898 0.03744 = 0.02360 -0.01136 0.00535 -0.00627 SI4 4 1.032786 0.342451 0.560355 11.00000 0.04413 0.03206 = 0.02279 -0.00915 0.00604 -0.00707 CL9 5 0.630983 0.151942 0.458945 11.00000 0.07654 0.08287 = 0.06393 -0.02433 0.00669 -0.01163 CL10 5 0.738983 0.005261 0.418289 11.00000 0.06932 0.11396 = 0.07600 -0.05608 0.00477 -0.00875 CL11 5 0.714325 -0.161730 0.539176 11.00000 0.07401 0.08971 = 0.10014 -0.06207 -0.01319 0.00612 CL12 5 0.569731 -0.180222 0.698403 11.00000 0.09678 0.06532 = 0.07446 -0.03046 -0.02151 -0.00227 CL13 5 0.455465 -0.030706 0.734930 11.00000 0.09612 0.07149 = 0.05776 -0.02642 -0.00245 -0.00660 CL22 5 0.437711 0.326452 0.965665 11.00000 0.05039 0.06520 = 0.05053 -0.02579 -0.00793 -0.00675 CL23 5 0.550496 0.187078 1.097866 11.00000 0.06646 0.04981 = 0.05508 -0.01622 0.00480 -0.01339 CL24 5 0.769410 0.211524 1.175918 11.00000 0.07084 0.05588 = 0.04151 -0.00852 -0.00834 0.00248 CL25 5 0.871298 0.375744 1.121897 11.00000 0.05852 0.06344 = 0.04480 -0.02251 -0.00859 -0.00635 CL26 5 0.754981 0.513171 0.990687 11.00000 0.05864 0.04837 = 0.04442 -0.01513 0.00159 -0.01087 CL35 5 0.619836 0.226776 0.841645 11.00000 0.08567 0.06672 = 0.04906 -0.01704 -0.01434 -0.00039 CL36 5 0.532039 0.066211 0.851302 11.00000 0.08350 0.09694 = 0.04548 -0.02745 -0.00597 -0.02708 CL37 5 0.635872 -0.088693 0.970296 11.00000 0.09512 0.07087 = 0.05948 -0.03616 0.01591 -0.02886 CL38 5 0.823897 -0.082310 1.076290 11.00000 0.09358 0.05661 = 0.06311 -0.01615 -0.00744 -0.00215 CL39 5 0.899636 0.077126 1.069011 11.00000 0.07324 0.07779 = 0.05402 -0.02101 -0.01661 -0.00771 CL48 5 1.033061 -0.116138 0.550726 11.00000 0.08429 0.07547 = 0.04847 -0.02621 0.00190 -0.02112 CL49 5 1.052363 -0.300329 0.609947 11.00000 0.10307 0.07299 = 0.07834 -0.05454 -0.00956 -0.00165 CL50 5 0.922308 -0.390455 0.769475 11.00000 0.08291 0.04338 = 0.07758 -0.01848 -0.03126 -0.00370 CL51 5 0.781192 -0.299323 0.870077 11.00000 0.07658 0.06348 = 0.06211 -0.00708 0.00768 -0.02034 CL52 5 0.777135 -0.118083 0.811895 11.00000 0.07909 0.06178 = 0.07268 -0.03187 0.02432 -0.01439 O1 3 0.757549 0.500131 0.552133 11.00000 0.03901 0.03899 = 0.03140 -0.01772 0.01845 -0.01417 O2 3 0.932224 0.504512 0.634302 11.00000 0.04361 0.04128 = 0.02768 -0.01918 0.00879 -0.00680 O3 3 1.065872 0.379835 0.620123 11.00000 0.04516 0.03187 = 0.01700 -0.00412 -0.00347 -0.00314 O4 3 0.890021 0.372351 0.540147 11.00000 0.04052 0.03191 = 0.03140 -0.01000 0.00415 -0.01090 O5 3 0.828336 0.488379 0.418325 11.00000 0.04681 0.03396 = 0.02802 -0.01557 0.00704 -0.00256 O6 3 0.873339 0.627085 0.516939 11.00000 0.05241 0.02707 = 0.01682 -0.00520 0.00467 -0.00211 O7 3 0.672224 0.130748 0.647049 11.00000 0.05932 0.07316 = 0.09482 -0.04074 -0.00708 -0.00344 O8 3 0.492311 0.115881 0.611617 11.00000 0.05982 0.06332 = 0.07058 -0.03414 -0.01557 -0.00422 O9 3 0.705768 0.460009 0.845419 11.00000 0.05106 0.08292 = 0.03287 -0.02185 0.00031 0.00714 O10 3 0.548623 0.474789 0.931490 11.00000 0.05062 0.05848 = 0.02763 -0.02371 0.00395 -0.00635 O11 3 0.954448 0.202612 0.874914 11.00000 0.06558 0.04093 = 0.03693 -0.01932 0.01492 -0.00793 O12 3 0.786115 0.212180 0.955729 11.00000 0.06378 0.04271 = 0.03837 -0.02106 0.00450 -0.00811 O13 3 1.069451 -0.062186 0.725842 11.00000 0.07569 0.04646 = 0.07272 -0.02224 -0.01675 -0.00736 O14 3 0.902738 -0.047569 0.659990 11.00000 0.07472 0.03059 = 0.04912 -0.00718 -0.01258 -0.00690 C1 1 0.636742 0.396185 0.513271 11.00000 0.05685 0.04450 = 0.03485 -0.01305 0.00744 -0.00385 AFIX 23 H1A 2 0.564908 0.435057 0.515244 11.00000 -1.20000 H1B 2 0.635005 0.383693 0.467182 11.00000 -1.20000 AFIX 0 C2 1 0.618221 0.320193 0.584133 11.00000 0.03629 0.05967 = 0.04532 -0.01600 -0.00549 -0.00496 AFIX 23 H2A 2 0.674774 0.276990 0.574959 11.00000 -1.20000 H2B 2 0.644783 0.328185 0.628150 11.00000 -1.20000 AFIX 0 C3 1 0.484122 0.295121 0.604711 11.00000 0.04737 0.04086 = 0.04956 -0.01123 0.01196 0.00137 C4 1 0.405019 0.347749 0.642903 11.00000 0.06943 0.06805 = 0.04797 -0.01651 -0.00234 -0.00809 AFIX 137 H4A 2 0.402766 0.401906 0.607859 11.00000 -1.50000 H4B 2 0.442101 0.343638 0.688298 11.00000 -1.50000 H4C 2 0.319261 0.331587 0.657141 11.00000 -1.50000 AFIX 0 C5 1 0.427647 0.296338 0.535880 11.00000 0.08351 0.07990 = 0.06298 -0.02583 -0.02509 -0.02798 AFIX 137 H5A 2 0.415228 0.350304 0.501175 11.00000 -1.50000 H5B 2 0.346503 0.273761 0.551844 11.00000 -1.50000 H5C 2 0.484740 0.265736 0.510170 11.00000 -1.50000 AFIX 0 C6 1 0.486321 0.214683 0.666097 11.00000 0.04506 0.05308 = 0.08630 -0.03990 -0.00428 0.01838 AFIX 23 H6A 2 0.522346 0.217000 0.710027 11.00000 -1.20000 H6B 2 0.398796 0.200513 0.682997 11.00000 -1.20000 AFIX 0 C7 1 0.560393 0.152323 0.641380 11.00000 0.05526 0.06569 = 0.06294 0.00171 -0.00489 -0.01914 C8 1 0.555122 0.050365 0.596158 11.00000 0.06822 0.07097 = 0.05255 -0.04552 -0.00630 -0.00353 C9 1 0.616973 0.056271 0.526682 11.00000 0.07066 0.06571 = 0.05217 -0.02430 -0.00493 -0.02983 C10 1 0.667986 -0.009327 0.508088 11.00000 0.06561 0.08284 = 0.04836 -0.05088 -0.00034 -0.00037 C11 1 0.650983 -0.083146 0.562836 11.00000 0.08441 0.04192 = 0.04624 -0.01397 -0.01181 0.00558 C12 1 0.592659 -0.088682 0.632684 11.00000 0.07744 0.02005 = 0.05099 0.00309 -0.01529 -0.00235 C13 1 0.537525 -0.023081 0.648702 11.00000 0.05200 0.03638 = 0.05898 0.00565 -0.00448 0.00004 C14 1 0.694205 0.590789 0.646022 11.00000 0.04681 0.04366 = 0.03285 -0.01891 -0.00309 0.00325 AFIX 23 H14A 2 0.734651 0.602534 0.683602 11.00000 -1.20000 H14B 2 0.651912 0.640214 0.613935 11.00000 -1.20000 AFIX 0 C15 1 0.593095 0.532869 0.688670 11.00000 0.02826 0.05680 = 0.03316 -0.02479 0.00934 0.00104 AFIX 23 H15A 2 0.549878 0.523445 0.650799 11.00000 -1.20000 H15B 2 0.636285 0.482493 0.718228 11.00000 -1.20000 AFIX 0 C16 1 0.493234 0.559454 0.742460 11.00000 0.04934 0.04786 = 0.03734 -0.02246 0.01323 -0.02073 C17 1 0.399248 0.496779 0.776436 11.00000 0.04640 0.08135 = 0.04162 -0.02904 0.01709 -0.01923 AFIX 137 H17A 2 0.444346 0.446294 0.801891 11.00000 -1.50000 H17B 2 0.356628 0.493119 0.735986 11.00000 -1.50000 H17C 2 0.336875 0.510980 0.813086 11.00000 -1.50000 AFIX 0 C18 1 0.417098 0.638547 0.699662 11.00000 0.05584 0.06876 = 0.03949 -0.01840 -0.00639 0.00465 AFIX 137 H18A 2 0.348161 0.650349 0.734466 11.00000 -1.50000 H18B 2 0.382609 0.633776 0.656907 11.00000 -1.50000 H18C 2 0.473173 0.680707 0.680997 11.00000 -1.50000 AFIX 0 C19 1 0.547747 0.571676 0.806409 11.00000 0.05189 0.04294 = 0.02828 -0.01123 0.00293 0.01500 AFIX 23 H19A 2 0.610219 0.610795 0.784184 11.00000 -1.20000 H19B 2 0.479307 0.593200 0.835746 11.00000 -1.20000 AFIX 0 C20 1 0.608932 0.499575 0.858642 11.00000 0.04302 0.06913 = 0.04312 -0.03351 0.00644 -0.01740 C21 1 0.603485 0.410884 0.986431 11.00000 0.04031 0.04306 = 0.01768 -0.00283 -0.00619 0.01457 C22 1 0.557648 0.339863 1.011458 11.00000 0.03410 0.05599 = 0.03508 -0.02148 0.00052 0.00440 C23 1 0.604953 0.277756 1.068054 11.00000 0.04278 0.04616 = 0.03689 -0.02858 0.00178 -0.00850 C24 1 0.700543 0.288115 1.104339 11.00000 0.07217 0.05134 = 0.01535 -0.00875 0.00687 0.00163 C25 1 0.749548 0.360311 1.080450 11.00000 0.03635 0.06013 = 0.03664 -0.03131 -0.00656 0.00692 C26 1 0.698948 0.422280 1.021048 11.00000 0.02918 0.03481 = 0.02521 -0.00711 -0.01164 0.01487 C27 1 1.107655 0.428075 0.738712 11.00000 0.03968 0.01646 = 0.04329 -0.01817 0.00264 -0.00158 AFIX 23 H27A 2 1.190741 0.397596 0.742974 11.00000 -1.20000 H27B 2 1.114732 0.475639 0.749833 11.00000 -1.20000 AFIX 0 C28 1 1.011917 0.379991 0.797031 11.00000 0.04415 0.03388 = 0.03354 -0.00917 0.00844 -0.01420 AFIX 23 H28A 2 1.001619 0.334642 0.783057 11.00000 -1.20000 H28B 2 0.930222 0.412015 0.793315 11.00000 -1.20000 AFIX 0 C29 1 1.039052 0.349061 0.880424 11.00000 0.04017 0.03763 = 0.01758 -0.01072 0.00182 0.00009 C30 1 1.164267 0.296425 0.890228 11.00000 0.08273 0.03543 = 0.03373 -0.00547 -0.00790 -0.02008 AFIX 137 H30A 2 1.233977 0.327607 0.861934 11.00000 -1.50000 H30B 2 1.160776 0.254292 0.870998 11.00000 -1.50000 H30C 2 1.177332 0.274046 0.943961 11.00000 -1.50000 AFIX 0 C31 1 1.050323 0.415869 0.906543 11.00000 0.07349 0.06246 = 0.02859 -0.02094 0.00274 -0.02328 AFIX 137 H31A 2 0.974390 0.452131 0.897263 11.00000 -1.50000 H31B 2 1.123919 0.443322 0.878530 11.00000 -1.50000 H31C 2 1.059959 0.395430 0.960756 11.00000 -1.50000 AFIX 0 C32 1 0.930565 0.304451 0.928951 11.00000 0.05178 0.04931 = 0.01896 -0.00957 -0.00002 -0.00640 AFIX 23 H32A 2 0.949113 0.286082 0.982264 11.00000 -1.20000 H32B 2 0.854700 0.341820 0.924439 11.00000 -1.20000 AFIX 0 C33 1 0.898284 0.237013 0.913920 11.00000 0.03896 0.05082 = 0.03222 -0.00948 0.00239 -0.01724 C34 1 0.754537 0.139938 0.958356 11.00000 0.05475 0.05942 = 0.03263 -0.02539 -0.00758 -0.01863 C35 1 0.673466 0.141288 0.906992 11.00000 0.08461 0.04306 = 0.04937 -0.02412 0.03355 -0.02113 C36 1 0.631872 0.070063 0.911432 11.00000 0.04771 0.07608 = 0.02774 -0.01321 -0.00056 0.00156 C37 1 0.679498 0.001710 0.963439 11.00000 0.05279 0.04790 = 0.03702 -0.03067 0.01580 -0.02383 C38 1 0.763150 0.002077 1.011572 11.00000 0.06949 0.02607 = 0.03875 0.00159 0.00654 0.01021 C39 1 0.799982 0.073194 1.008936 11.00000 0.05677 0.05172 = 0.03411 -0.02136 0.01031 0.00186 C40 1 1.053926 0.236338 0.598911 11.00000 0.04554 0.05000 = 0.04891 -0.03677 -0.00703 -0.00703 AFIX 23 H40A 2 1.036016 0.216094 0.560302 11.00000 -1.20000 H40B 2 1.143384 0.220559 0.607634 11.00000 -1.20000 AFIX 0 C41 1 0.972624 0.196807 0.672810 11.00000 0.04317 0.04632 = 0.03681 -0.02028 0.00219 -0.00268 AFIX 23 H41A 2 0.883497 0.206475 0.662327 11.00000 -1.20000 H41B 2 0.981462 0.222224 0.709228 11.00000 -1.20000 AFIX 0 C42 1 1.003281 0.107130 0.711317 11.00000 0.05670 0.04778 = 0.03582 -0.02461 0.00975 -0.00660 C43 1 0.908322 0.079717 0.782744 11.00000 0.06813 0.04824 = 0.03057 -0.01684 0.01473 -0.00866 AFIX 137 H43A 2 0.923035 0.023140 0.807823 11.00000 -1.50000 H43B 2 0.822444 0.092699 0.768129 11.00000 -1.50000 H43C 2 0.919365 0.105955 0.817506 11.00000 -1.50000 AFIX 0 C44 1 1.135550 0.090488 0.729846 11.00000 0.05301 0.04590 = 0.03991 -0.01278 -0.00333 -0.00075 AFIX 137 H44A 2 1.154206 0.127710 0.751867 11.00000 -1.50000 H44B 2 1.192292 0.095466 0.683635 11.00000 -1.50000 H44C 2 1.147439 0.037306 0.766264 11.00000 -1.50000 AFIX 0 C45 1 0.975754 0.068628 0.655001 11.00000 0.05561 0.04790 = 0.02451 -0.01752 0.00332 -0.01094 AFIX 23 H45A 2 0.887995 0.084676 0.642498 11.00000 -1.20000 H45B 2 1.032149 0.087830 0.607560 11.00000 -1.20000 AFIX 0 C46 1 0.994245 -0.018465 0.686809 11.00000 0.06663 0.05955 = 0.04199 -0.03448 0.00528 -0.01929 C47 1 0.909663 -0.128965 0.686887 11.00000 0.04701 0.05198 = 0.04556 -0.02676 0.00001 0.00058 C48 1 0.967915 -0.169164 0.638843 11.00000 0.04602 0.05017 = 0.03322 -0.00623 0.00573 -0.02890 C49 1 0.973330 -0.250479 0.667130 11.00000 0.08008 0.02750 = 0.04664 -0.01674 -0.00018 -0.02254 C50 1 0.917075 -0.289851 0.738388 11.00000 0.05488 0.02421 = 0.04730 0.00988 -0.03284 -0.00997 C51 1 0.856371 -0.251142 0.785036 11.00000 0.05310 0.04811 = 0.04428 -0.01923 -0.01578 0.00255 C52 1 0.852595 -0.170916 0.757703 11.00000 0.04402 0.04312 = 0.03904 -0.01832 0.01544 -0.00780 HKLF 4 REM L s92 in P-1 REM R1 = 0.0794 for 3235 Fo > 4sig(Fo) and 0.3570 for all 12068 data REM 819 parameters refined using 0 restraints END WGHT 0.0319 0.0000 REM Highest difference peak 0.395, deepest hole -0.443, 1-sigma level 0.093 Q1 1 1.1049 0.0999 0.5881 11.00000 0.05 0.40 Q2 1 0.5293 0.5225 0.9705 11.00000 0.05 0.39 Q3 1 0.8480 0.0237 0.5472 11.00000 0.05 0.37 Q4 1 0.9254 -0.1922 0.5396 11.00000 0.05 0.37 Q5 1 0.7419 0.0223 0.5710 11.00000 0.05 0.36 Q6 1 0.7017 0.2737 0.8193 11.00000 0.05 0.35 Q7 1 0.4217 0.4404 0.7489 11.00000 0.05 0.35 Q8 1 1.1262 -0.1424 0.5795 11.00000 0.05 0.35 Q9 1 0.5570 0.1927 0.7555 11.00000 0.05 0.35 Q10 1 0.9425 0.6222 0.5304 11.00000 0.05 0.35