TITL ssf1327 in P-1 CELL 0.69050 11.1890 11.2080 21.9060 84.512 85.814 89.942 ZERR 8.00 0.0070 0.0060 0.0130 0.007 0.007 0.007 LATT 1 SFAC C H N O UNIT 88 184 8 32 MERG 2 OMIT 1 -2 2 OMIT 1 3 6 OMIT 4 -2 1 OMIT -1 -1 4 OMIT -1 -2 2 TWIN 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 2 SHEL 7 0.77 CONF HTAB N45 O31A HTAB N45 O52B HTAB N85 O52A EQIV_$1 x+1, y, z-1 HTAB N25 O72A_$1 HTAB N25 O71A_$1 EQIV_$2 -x+1, -y+3, -z HTAB N25 O1A_$2 EQIV_$3 x, y-1, z HTAB N25 O1A_$3 EQIV_$4 -x+1, -y+1, -z+1 HTAB N45 O31A_$4 EQIV_$5 x+1, y-1, z+1 HTAB N65 O1B_$5 EQIV_$6 -x+1, -y+1, -z+2 HTAB N65 O72B_$6 EQIV_$7 x+1, y, z HTAB N65 O72B_$7 EQIV_$8 -x, -y+2, -z+1 HTAB N85 O52A_$8 HTAB N85 O51B_$8 EQIV_$9 x-1, y, z HTAB N85 O31B_$9 HTAB N85 O32B_$9 FMAP 2 PLAN 20 MPLA C71 O71A O71B MPLA C72 O72A O72B SIZE 0.01 0.04 0.04 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.122200 10.975100 EXTI 0.075422 BASF 0.14024 FVAR 0.25658 MOLE 1 C1 1 0.346003 1.775251 0.003017 11.00000 0.03562 0.03504 = 0.04255 -0.00876 0.00098 -0.00051 C2 1 0.379666 1.668710 0.046032 11.00000 0.03323 0.03962 = 0.04506 -0.00534 -0.00184 -0.00531 C3 1 0.378433 1.457095 0.063254 11.00000 0.03599 0.03566 = 0.07250 0.00115 -0.00955 -0.00773 AFIX 137 H3A 2 0.459628 1.464284 0.076577 11.00000 -1.50000 H3B 2 0.374456 1.388317 0.038998 11.00000 -1.50000 H3C 2 0.321199 1.445406 0.099396 11.00000 -1.50000 AFIX 0 O1A 4 0.405598 1.869708 0.008369 11.00000 0.04140 0.03350 = 0.04478 -0.00436 -0.01267 -0.01448 O1B 4 0.264418 1.763872 -0.031622 11.00000 0.04276 0.03441 = 0.04295 -0.00035 -0.01247 -0.01596 O2A 4 0.349351 1.563726 0.026569 11.00000 0.03519 0.02599 = 0.05458 -0.00485 -0.00821 -0.00912 O2B 4 0.428959 1.674741 0.093843 11.00000 0.07715 0.04537 = 0.05373 -0.00370 -0.03166 -0.00888 MOLE 2 C21 1 0.435847 1.188620 0.185753 11.00000 0.05985 0.04802 = 0.06176 -0.00701 0.01175 0.00301 AFIX 137 H21A 2 0.445063 1.233880 0.145126 11.00000 -1.50000 H21B 2 0.493721 1.218224 0.212317 11.00000 -1.50000 H21C 2 0.354351 1.198942 0.204021 11.00000 -1.50000 AFIX 0 C22 1 0.458440 1.055043 0.179161 11.00000 0.04039 0.03346 = 0.03792 -0.01071 -0.00284 0.00177 C23 1 0.591100 1.045560 0.156628 11.00000 0.03482 0.03325 = 0.02931 -0.00226 0.00114 -0.01140 AFIX 23 H23A 2 0.606117 1.110708 0.123114 11.00000 -1.20000 H23B 2 0.637684 1.066332 0.190893 11.00000 -1.20000 AFIX 0 C24 1 0.649349 0.933896 0.133387 11.00000 0.02883 0.03491 = 0.02957 -0.00044 -0.00369 -0.00829 C26 1 0.432893 0.987979 0.243717 11.00000 0.04736 0.05823 = 0.04836 0.00234 0.01397 0.00306 AFIX 137 H26A 2 0.353518 1.010237 0.260833 11.00000 -1.50000 H26B 2 0.493848 1.009795 0.270674 11.00000 -1.50000 H26C 2 0.435100 0.901344 0.240614 11.00000 -1.50000 AFIX 0 C27 1 0.373622 1.014160 0.133990 11.00000 0.03073 0.07168 = 0.08642 -0.03334 -0.00238 0.00552 AFIX 137 H27A 2 0.392427 1.057415 0.093399 11.00000 -1.50000 H27B 2 0.290815 1.030854 0.148317 11.00000 -1.50000 H27C 2 0.382988 0.927876 0.131155 11.00000 -1.50000 AFIX 0 C28 1 0.785848 0.954995 0.125707 11.00000 0.02617 0.04443 = 0.03887 -0.00844 -0.00356 -0.00697 AFIX 137 H28A 2 0.815962 0.964110 0.165915 11.00000 -1.50000 H28B 2 0.803610 1.027916 0.098147 11.00000 -1.50000 H28C 2 0.824818 0.886384 0.108172 11.00000 -1.50000 AFIX 0 C29 1 0.621845 0.816682 0.172173 11.00000 0.03995 0.03364 = 0.03818 -0.00472 -0.00088 -0.00073 AFIX 137 H29A 2 0.641730 0.823985 0.214495 11.00000 -1.50000 H29B 2 0.669562 0.752538 0.155263 11.00000 -1.50000 H29C 2 0.536439 0.797641 0.171869 11.00000 -1.50000 AFIX 0 N25 3 0.612978 0.916408 0.069068 11.00000 0.02753 0.03273 = 0.03183 -0.00261 -0.00251 -0.00916 AFIX 137 H25A 2 0.663140 0.862967 0.051825 11.00000 -1.50000 H25B 2 0.617650 0.987819 0.045440 11.00000 -1.50000 H25C 2 0.536441 0.888005 0.071560 11.00000 -1.50000 AFIX 0 MOLE 3 C31 1 0.720713 0.660101 0.490759 11.00000 0.03052 0.02446 = 0.03352 -0.00419 -0.00590 -0.01038 C32 1 0.832460 0.627606 0.451196 11.00000 0.02798 0.03412 = 0.05033 -0.00383 -0.00343 -0.00805 C33 1 1.043697 0.625107 0.441908 11.00000 0.03501 0.02836 = 0.05836 -0.00692 0.00003 -0.00252 AFIX 137 H33A 2 1.041785 0.538647 0.438338 11.00000 -1.50000 H33B 2 1.111299 0.644324 0.465350 11.00000 -1.50000 H33C 2 1.052998 0.668289 0.400764 11.00000 -1.50000 AFIX 0 O31A 4 0.624614 0.609956 0.479452 11.00000 0.03394 0.03727 = 0.04156 -0.00697 -0.00357 -0.00976 O31B 4 0.732325 0.732453 0.529670 11.00000 0.03241 0.04527 = 0.04540 -0.01682 -0.00227 -0.01177 O32A 4 0.830524 0.576709 0.405133 11.00000 0.04474 0.10163 = 0.06104 -0.05119 -0.00623 -0.00036 O32B 4 0.932788 0.660691 0.473371 11.00000 0.02548 0.03424 = 0.05106 -0.01330 -0.00185 -0.00804 MOLE 4 C41 1 0.663138 0.407115 0.713621 11.00000 0.07450 0.05309 = 0.06384 -0.00496 -0.04291 0.01056 AFIX 137 H41A 2 0.731457 0.462562 0.706234 11.00000 -1.50000 H41B 2 0.691229 0.324816 0.710896 11.00000 -1.50000 H41C 2 0.624403 0.414209 0.754695 11.00000 -1.50000 AFIX 0 C42 1 0.571117 0.438640 0.664223 11.00000 0.04133 0.03221 = 0.03855 0.00389 -0.01326 -0.00321 C43 1 0.549572 0.572949 0.660660 11.00000 0.03558 0.04400 = 0.03798 -0.00575 -0.00909 -0.00598 AFIX 23 H43A 2 0.622032 0.610926 0.638368 11.00000 -1.20000 H43B 2 0.549038 0.594893 0.703394 11.00000 -1.20000 AFIX 0 C44 1 0.443300 0.636774 0.633017 11.00000 0.03946 0.03022 = 0.02347 -0.00678 -0.00172 -0.00052 C46 1 0.458388 0.361061 0.684392 11.00000 0.06028 0.04234 = 0.05239 0.00181 -0.00250 -0.00521 AFIX 137 H46A 2 0.422558 0.384451 0.723618 11.00000 -1.50000 H46B 2 0.480926 0.276356 0.689282 11.00000 -1.50000 H46C 2 0.400213 0.373195 0.653062 11.00000 -1.50000 AFIX 0 C47 1 0.627926 0.398535 0.603209 11.00000 0.04698 0.03081 = 0.05490 -0.00486 -0.01048 -0.00618 AFIX 137 H47A 2 0.567956 0.402836 0.572638 11.00000 -1.50000 H47B 2 0.656257 0.315909 0.610064 11.00000 -1.50000 H47C 2 0.695630 0.451397 0.588188 11.00000 -1.50000 AFIX 0 C48 1 0.324073 0.612337 0.669456 11.00000 0.04345 0.03948 = 0.04039 -0.00858 0.00421 -0.00131 AFIX 137 H48A 2 0.332584 0.623155 0.712797 11.00000 -1.50000 H48B 2 0.298529 0.529863 0.665826 11.00000 -1.50000 H48C 2 0.263983 0.668188 0.653317 11.00000 -1.50000 AFIX 0 C49 1 0.470305 0.772318 0.627158 11.00000 0.04292 0.02053 = 0.04253 -0.00686 -0.00680 -0.00020 AFIX 137 H49A 2 0.400262 0.816481 0.613024 11.00000 -1.50000 H49B 2 0.539201 0.790182 0.597434 11.00000 -1.50000 H49C 2 0.488632 0.796509 0.667288 11.00000 -1.50000 AFIX 0 N45 3 0.425966 0.609602 0.567712 11.00000 0.02805 0.02632 = 0.03669 -0.00302 -0.00459 -0.00353 AFIX 137 H45A 2 0.497506 0.616275 0.545034 11.00000 0.06888 H45B 2 0.373082 0.662523 0.550823 11.00000 0.03392 H45C 2 0.396912 0.533707 0.568102 11.00000 0.03337 AFIX 0 MOLE 5 C51 1 0.330075 0.898268 0.455056 11.00000 0.03000 0.03333 = 0.04087 -0.00833 0.00066 -0.00415 C52 1 0.222855 0.848806 0.499364 11.00000 0.02801 0.02820 = 0.04010 -0.00676 -0.00386 -0.00346 C53 1 0.540533 0.898430 0.435872 11.00000 0.03520 0.03436 = 0.06441 -0.00325 0.00244 -0.01553 AFIX 137 H53A 2 0.539405 0.866661 0.395763 11.00000 -1.50000 H53B 2 0.612261 0.869955 0.455794 11.00000 -1.50000 H53C 2 0.541600 0.986230 0.430182 11.00000 -1.50000 AFIX 0 O51A 4 0.433878 0.857422 0.474383 11.00000 0.03034 0.02966 = 0.04271 -0.00184 0.00281 -0.00258 O51B 4 0.318677 0.963773 0.408688 11.00000 0.04482 0.05924 = 0.04475 0.01731 0.00132 -0.00906 O52A 4 0.130200 0.909538 0.493592 11.00000 0.03443 0.03967 = 0.04086 0.00737 -0.00133 -0.00297 O52B 4 0.238003 0.756856 0.533369 11.00000 0.03761 0.03712 = 0.04178 0.00487 -0.00233 0.00030 MOLE 6 C61 1 0.983354 0.348548 0.784530 11.00000 0.05283 0.07300 = 0.06844 -0.03364 -0.01396 -0.01352 AFIX 137 H61A 2 1.039497 0.282748 0.792647 11.00000 -1.50000 H61B 2 1.003544 0.389068 0.743424 11.00000 -1.50000 H61C 2 0.901538 0.316482 0.786742 11.00000 -1.50000 AFIX 0 C62 1 0.991968 0.438640 0.832881 11.00000 0.04269 0.03096 = 0.03904 -0.01384 -0.01533 -0.00935 C63 1 1.127206 0.463992 0.836650 11.00000 0.03928 0.03780 = 0.04158 -0.00882 0.00052 -0.00672 AFIX 23 H63A 2 1.160262 0.390405 0.857638 11.00000 -1.20000 H63B 2 1.162983 0.469974 0.793773 11.00000 -1.20000 AFIX 0 C64 1 1.180264 0.569919 0.866512 11.00000 0.02984 0.03267 = 0.03077 -0.00541 0.00026 0.00033 C66 1 0.919664 0.549511 0.814448 11.00000 0.04735 0.05911 = 0.05036 -0.00790 -0.01095 -0.00892 AFIX 137 H66A 2 0.955664 0.589742 0.775786 11.00000 -1.50000 H66B 2 0.919613 0.604336 0.846721 11.00000 -1.50000 H66C 2 0.837109 0.525924 0.808957 11.00000 -1.50000 AFIX 0 C67 1 0.935884 0.379178 0.894363 11.00000 0.04305 0.05002 = 0.06471 -0.01618 -0.00503 -0.01897 AFIX 137 H67A 2 0.857711 0.344807 0.888118 11.00000 -1.50000 H67B 2 0.925502 0.439276 0.923975 11.00000 -1.50000 H67C 2 0.988643 0.315500 0.910236 11.00000 -1.50000 AFIX 0 C68 1 1.161560 0.693204 0.831312 11.00000 0.04973 0.03715 = 0.03410 -0.00150 0.00119 -0.00625 AFIX 137 H68A 2 1.207011 0.754163 0.849220 11.00000 -1.50000 H68B 2 1.076175 0.713181 0.834287 11.00000 -1.50000 H68C 2 1.189581 0.690800 0.788007 11.00000 -1.50000 AFIX 0 C69 1 1.313520 0.544654 0.870008 11.00000 0.03351 0.03560 = 0.04432 -0.00575 0.00797 -0.00057 AFIX 137 H69A 2 1.351051 0.608971 0.889345 11.00000 -1.50000 H69B 2 1.351135 0.540712 0.828429 11.00000 -1.50000 H69C 2 1.324097 0.468026 0.894500 11.00000 -1.50000 AFIX 0 N65 3 1.131153 0.576972 0.931816 11.00000 0.02809 0.02848 = 0.03939 -0.00255 0.00192 -0.01098 AFIX 137 H65A 2 1.172356 0.633636 0.948945 11.00000 -1.50000 H65B 2 1.139117 0.504572 0.953711 11.00000 -1.50000 H65C 2 1.052269 0.596977 0.932310 11.00000 -1.50000 AFIX 0 MOLE 7 C71 1 -0.113796 0.833746 0.951194 11.00000 0.03259 0.03089 = 0.03574 -0.00600 0.00952 -0.00346 C72 1 -0.160962 0.718148 0.990891 11.00000 0.02900 0.02640 = 0.04082 -0.01010 0.00392 -0.00642 C73 1 -0.107627 1.045727 0.942847 11.00000 0.03656 0.03096 = 0.05500 0.00545 -0.00047 -0.00465 AFIX 137 H73A 2 -0.019955 1.043587 0.937455 11.00000 -1.50000 H73B 2 -0.132324 1.111431 0.967354 11.00000 -1.50000 H73C 2 -0.140572 1.058367 0.902506 11.00000 -1.50000 AFIX 0 O71A 4 -0.152490 0.931890 0.974557 11.00000 0.03529 0.02144 = 0.04714 0.00250 0.00525 -0.00559 O71B 4 -0.052724 0.832260 0.905648 11.00000 0.10234 0.03729 = 0.07302 -0.00843 0.03834 -0.00695 O72A 4 -0.242825 0.729557 1.029970 11.00000 0.04084 0.03085 = 0.05087 -0.00769 0.00519 -0.01045 O72B 4 -0.105157 0.625286 0.979763 11.00000 0.03185 0.03072 = 0.04705 -0.00583 0.00044 -0.00513 MOLE 8 C81 1 -0.011252 0.990984 0.743792 11.00000 0.05900 0.04670 = 0.05969 -0.02366 -0.00728 -0.00471 AFIX 137 H81A 2 0.003190 1.069229 0.758472 11.00000 -1.50000 H81B 2 0.016706 0.927428 0.773159 11.00000 -1.50000 H81C 2 -0.097238 0.980572 0.739931 11.00000 -1.50000 AFIX 0 C82 1 0.057479 0.984237 0.680424 11.00000 0.05073 0.03761 = 0.04452 -0.01045 -0.02083 -0.01401 C83 1 0.050525 0.857675 0.658434 11.00000 0.02893 0.03746 = 0.03041 0.00172 -0.00422 -0.00345 AFIX 23 H83A 2 0.116028 0.853934 0.625768 11.00000 -1.20000 H83B 2 0.072200 0.801143 0.693373 11.00000 -1.20000 AFIX 0 C84 1 -0.060526 0.803844 0.633857 11.00000 0.03274 0.03562 = 0.03494 -0.00916 0.00142 -0.00989 C86 1 0.191704 1.002813 0.689780 11.00000 0.04192 0.06190 = 0.06521 -0.01210 -0.01390 -0.01547 AFIX 137 H86A 2 0.239192 0.997042 0.650787 11.00000 -1.50000 H86B 2 0.217497 0.941001 0.720700 11.00000 -1.50000 H86C 2 0.203427 1.082159 0.703780 11.00000 -1.50000 AFIX 0 C87 1 0.016382 1.079961 0.634729 11.00000 0.09951 0.03555 = 0.07256 0.00269 -0.03450 -0.03365 AFIX 137 H87A 2 0.053343 1.068238 0.593801 11.00000 -1.50000 H87B 2 0.039823 1.158575 0.646179 11.00000 -1.50000 H87C 2 -0.071020 1.075955 0.634186 11.00000 -1.50000 AFIX 0 C88 1 -0.177195 0.815683 0.673786 11.00000 0.02894 0.03547 = 0.04567 -0.00895 -0.00832 -0.00144 AFIX 137 H88A 2 -0.198239 0.900553 0.673963 11.00000 -1.50000 H88B 2 -0.166489 0.781571 0.715905 11.00000 -1.50000 H88C 2 -0.241569 0.772507 0.657060 11.00000 -1.50000 AFIX 0 C89 1 -0.035783 0.672450 0.626312 11.00000 0.04577 0.03165 = 0.03615 -0.00277 -0.00996 0.00255 AFIX 137 H89A 2 -0.019118 0.630663 0.666131 11.00000 -1.50000 H89B 2 0.033684 0.665988 0.596893 11.00000 -1.50000 H89C 2 -0.105968 0.636007 0.611050 11.00000 -1.50000 AFIX 0 N85 3 -0.079431 0.863051 0.570033 11.00000 0.02819 0.03270 = 0.03402 -0.00678 -0.00594 -0.00344 AFIX 137 H85A 2 -0.111657 0.937001 0.573119 11.00000 -1.50000 H85B 2 -0.130146 0.817329 0.551287 11.00000 -1.50000 H85C 2 -0.007820 0.870309 0.547440 11.00000 -1.50000 HKLF 4 REM ssf1327 in P-1 REM R1 = 0.0988 for 4985 Fo > 4sig(Fo) and 0.1253 for all 6612 data REM 610 parameters refined using 0 restraints END WGHT 0.1221 10.9851 REM Highest difference peak 0.376, deepest hole -0.298, 1-sigma level 0.079 Q1 1 -0.1132 0.5353 0.9987 11.00000 0.05 0.38 Q2 1 0.5667 1.6388 0.0977 11.00000 0.05 0.34 Q3 1 1.1521 0.6413 0.8674 11.00000 0.05 0.32 Q4 1 0.5551 1.1468 0.1871 11.00000 0.05 0.32 Q5 1 0.3474 0.6667 0.5815 11.00000 0.05 0.32 Q6 1 0.5404 0.6031 0.5060 11.00000 0.05 0.31 Q7 1 -0.1084 0.7681 0.6466 11.00000 0.05 0.30 Q8 1 0.5231 1.1123 0.1766 11.00000 0.05 0.30 Q9 1 0.8769 0.5540 0.8660 11.00000 0.05 0.30 Q10 1 0.1813 0.8383 0.5547 11.00000 0.05 0.29 Q11 1 -0.1294 1.0263 1.0271 11.00000 0.05 0.28 Q12 1 0.5098 0.4956 0.6769 11.00000 0.05 0.27 Q13 1 0.2031 1.8856 -0.0348 11.00000 0.05 0.27 Q14 1 0.6806 0.8418 0.0683 11.00000 0.05 0.27 Q15 1 0.9171 0.2943 0.8335 11.00000 0.05 0.27 Q16 1 0.5031 0.4034 0.7403 11.00000 0.05 0.26 Q17 1 0.3416 1.6864 -0.0355 11.00000 0.05 0.26 Q18 1 -0.0755 1.0463 0.7812 11.00000 0.05 0.26 Q19 1 0.5805 0.7973 0.4284 11.00000 0.05 0.26 Q20 1 -0.0264 0.8380 0.6561 11.00000 0.05 0.26