TITL 01SOT013 in Cc CELL 0.71073 25.5294 18.9718 9.7130 90 103.111 90 ZERR 8 0.0005 0.0005 0.0002 0 0.002 0 LATT -7 SYMM X, -Y, 1/2+Z SFAC C H N O UNIT 208 248 24 16 FMAP 2 PLAN 5 TEMP -153 ACTA L.S. 4 WGHT 0.100000 FVAR 0.20230 C1 1 0.122771 1.510065 0.102329 11.00000 0.03528 0.04965 = 0.13254 0.00627 0.01762 0.00022 AFIX 33 H1A 2 0.106924 1.525786 0.180008 11.00000 -1.50000 H1B 2 0.094351 1.492077 0.024946 11.00000 -1.50000 H1C 2 0.140864 1.549827 0.068362 11.00000 -1.50000 AFIX 0 C2 1 0.163192 1.452160 0.154326 11.00000 0.04599 0.02697 = 0.07643 0.00340 0.02593 -0.00041 AFIX 23 H2A 2 0.191127 1.470247 0.234441 11.00000 -1.20000 H2B 2 0.144742 1.412472 0.189677 11.00000 -1.20000 AFIX 0 C3 1 0.189637 1.425612 0.042289 11.00000 0.05423 0.03135 = 0.05582 0.00771 0.01523 -0.00759 AFIX 23 H3A 2 0.207231 1.465745 0.005711 11.00000 -1.20000 H3B 2 0.161550 1.407060 -0.036957 11.00000 -1.20000 AFIX 0 C4 1 0.231222 1.368382 0.090740 11.00000 0.04772 0.01967 = 0.07795 0.00500 0.03344 -0.00729 AFIX 23 H4A 2 0.249166 1.357157 0.013131 11.00000 -1.20000 H4B 2 0.258945 1.385933 0.171901 11.00000 -1.20000 AFIX 0 C5 1 0.218397 1.239399 0.093441 11.00000 0.02651 0.02027 = 0.02611 -0.00319 0.00957 -0.00087 C6 1 0.186159 1.182211 0.132431 11.00000 0.02706 0.02176 = 0.01777 0.00058 0.00639 0.00310 C7 1 0.164084 1.069476 0.151291 11.00000 0.02226 0.02365 = 0.02061 -0.00447 0.00441 0.00304 C8 1 0.168896 0.991835 0.136955 11.00000 0.01995 0.01936 = 0.02623 0.00246 0.00608 0.00277 C9 1 0.157787 0.877444 0.243237 11.00000 0.06633 0.02019 = 0.03438 0.00481 0.02748 0.00798 AFIX 23 H9A 2 0.185637 0.857555 0.321463 11.00000 -1.20000 H9B 2 0.164986 0.860063 0.153207 11.00000 -1.20000 AFIX 0 C10 1 0.102558 0.851259 0.256628 11.00000 0.05603 0.02231 = 0.04665 0.00655 -0.00958 -0.00665 AFIX 23 H10A 2 0.076305 0.886536 0.207444 11.00000 -1.20000 H10B 2 0.102391 0.854734 0.358227 11.00000 -1.20000 AFIX 0 C11 1 0.077109 0.774717 0.204950 11.00000 0.23051 0.12958 = 0.03953 0.03481 0.05987 0.09725 AFIX 23 H11A 2 0.046324 0.763186 0.247185 11.00000 -1.20000 H11B 2 0.065596 0.771933 0.100666 11.00000 -1.20000 AFIX 0 C12 1 0.117881 0.734536 0.253360 11.00000 0.05996 0.23811 = 0.06587 -0.05389 0.02869 -0.05160 AFIX 33 H12A 2 0.108347 0.685541 0.227040 11.00000 -1.50000 H12B 2 0.128136 0.738543 0.356580 11.00000 -1.50000 H12C 2 0.148140 0.748996 0.213241 11.00000 -1.50000 AFIX 0 C13 1 0.138572 1.181160 0.179672 11.00000 0.02584 0.02065 = 0.02053 0.00036 0.00625 -0.00231 C14 1 0.124970 1.109384 0.192919 11.00000 0.02147 0.02290 = 0.02364 0.00069 0.00488 -0.00033 C15 1 0.103685 1.243025 0.195607 11.00000 0.02161 0.01756 = 0.03224 0.00193 0.00733 0.00015 C16 1 0.106398 1.276675 0.324212 11.00000 0.03062 0.02691 = 0.03343 -0.00558 0.00947 0.00265 AFIX 43 H16 2 0.132386 1.262062 0.405478 11.00000 -1.20000 AFIX 0 C17 1 0.071557 1.331296 0.334886 11.00000 0.03988 0.03263 = 0.04549 -0.01392 0.01406 0.00297 AFIX 43 H17 2 0.073147 1.352864 0.424010 11.00000 -1.20000 AFIX 0 C18 1 0.034646 1.354641 0.217629 11.00000 0.04099 0.02195 = 0.05692 -0.00335 0.01814 0.01340 AFIX 43 H18 2 0.011339 1.392795 0.225018 11.00000 -1.20000 AFIX 0 C19 1 0.031858 1.321798 0.088418 11.00000 0.03361 0.03049 = 0.05090 0.00770 0.00590 0.01218 AFIX 43 H19 2 0.006533 1.337521 0.006833 11.00000 -1.20000 AFIX 0 C20 1 0.065598 1.266675 0.078259 11.00000 0.03710 0.02753 = 0.03292 0.00331 0.00948 0.00636 AFIX 43 H20 2 0.062942 1.244203 -0.010466 11.00000 -1.20000 AFIX 0 C21 1 0.073954 1.084052 0.226318 11.00000 0.02105 0.02218 = 0.02588 0.00582 0.00787 0.00137 C22 1 0.041420 1.036261 0.140066 11.00000 0.02616 0.02542 = 0.03224 -0.00007 0.00702 0.00272 AFIX 43 H22 2 0.052400 1.017134 0.060704 11.00000 -1.20000 AFIX 0 C23 1 -0.007246 1.015889 0.168316 11.00000 0.03360 0.03278 = 0.04350 -0.00300 0.00802 -0.00483 AFIX 43 H23 2 -0.029559 0.983035 0.108259 11.00000 -1.20000 AFIX 0 C24 1 -0.023240 1.043441 0.283934 11.00000 0.02279 0.03996 = 0.05254 0.01482 0.02100 0.00919 AFIX 43 H24 2 -0.056586 1.029404 0.303138 11.00000 -1.20000 AFIX 0 C25 1 0.008968 1.091305 0.371857 11.00000 0.03904 0.02927 = 0.03707 0.00232 0.01488 0.00689 AFIX 43 H25 2 -0.002395 1.110890 0.450269 11.00000 -1.20000 AFIX 0 C26 1 0.058141 1.110476 0.344347 11.00000 0.02942 0.02489 = 0.02957 0.00369 0.00887 0.00299 AFIX 43 H26 2 0.081131 1.141839 0.406534 11.00000 -1.20000 AFIX 0 C27 1 0.332741 0.438045 0.885208 11.00000 0.05745 0.11941 = 0.05941 -0.02824 0.01820 -0.02375 AFIX 33 H27A 2 0.368486 0.459787 0.904598 11.00000 -1.50000 H27B 2 0.333866 0.395270 0.942370 11.00000 -1.50000 H27C 2 0.306800 0.471300 0.909126 11.00000 -1.50000 AFIX 0 C28 1 0.315788 0.419083 0.729355 11.00000 0.05240 0.05900 = 0.05076 -0.00726 0.01678 -0.00769 AFIX 23 H28A 2 0.342713 0.386695 0.704961 11.00000 -1.20000 H28B 2 0.314973 0.462375 0.672002 11.00000 -1.20000 AFIX 0 C29 1 0.260387 0.383984 0.692468 11.00000 0.04327 0.03852 = 0.04200 -0.00820 0.01442 0.00707 AFIX 23 H29A 2 0.234141 0.415489 0.722514 11.00000 -1.20000 H29B 2 0.262002 0.339719 0.747249 11.00000 -1.20000 AFIX 0 C30 1 0.239959 0.367033 0.536164 11.00000 0.04262 0.02428 = 0.05006 -0.00373 0.01193 0.00523 AFIX 23 H30A 2 0.201122 0.355841 0.518210 11.00000 -1.20000 H30B 2 0.244083 0.409346 0.479915 11.00000 -1.20000 AFIX 0 C31 1 0.251568 0.240755 0.500619 11.00000 0.02458 0.02250 = 0.02798 -0.00156 0.00157 0.00237 C32 1 0.283783 0.184735 0.454523 11.00000 0.02512 0.01788 = 0.02742 0.00150 0.00526 0.00101 C33 1 0.304221 0.071518 0.426645 11.00000 0.02246 0.01965 = 0.02137 -0.00145 0.00716 0.00396 C34 1 0.298565 -0.005409 0.438809 11.00000 0.01951 0.02120 = 0.02187 0.00034 0.00431 0.00128 C35 1 0.305530 -0.120291 0.328033 11.00000 0.03332 0.02004 = 0.02860 -0.00236 0.01112 0.00086 AFIX 23 H35A 2 0.282702 -0.138882 0.239221 11.00000 -1.20000 H35B 2 0.290945 -0.138040 0.407615 11.00000 -1.20000 AFIX 0 C36 1 0.362373 -0.147048 0.343669 11.00000 0.03174 0.02900 = 0.03521 -0.00271 0.01071 0.00136 AFIX 23 H36A 2 0.375947 -0.132727 0.260116 11.00000 -1.20000 H36B 2 0.385881 -0.125511 0.428380 11.00000 -1.20000 AFIX 0 C37 1 0.364800 -0.226623 0.357638 11.00000 0.04815 0.00758 = 0.04924 -0.00345 0.01727 0.00641 AFIX 23 H37A 2 0.347739 -0.247535 0.264924 11.00000 -1.20000 H37B 2 0.343251 -0.241026 0.425750 11.00000 -1.20000 AFIX 0 C38 1 0.421370 -0.257449 0.406225 11.00000 0.04231 0.03622 = 0.05732 0.00790 0.00980 0.03864 AFIX 33 H38A 2 0.419092 -0.308929 0.410798 11.00000 -1.50000 H38B 2 0.438183 -0.238919 0.500021 11.00000 -1.50000 H38C 2 0.443066 -0.244242 0.338975 11.00000 -1.50000 AFIX 0 C39 1 0.331178 0.184130 0.407988 11.00000 0.02735 0.01949 = 0.02358 0.00033 0.00634 -0.00391 C40 1 0.344536 0.112219 0.390986 11.00000 0.02433 0.02496 = 0.02080 0.00100 0.00649 -0.00022 C41 1 0.366245 0.245135 0.396541 11.00000 0.02726 0.02001 = 0.02871 0.00006 0.01133 0.00076 C42 1 0.359355 0.285630 0.274101 11.00000 0.03806 0.03379 = 0.03430 0.00829 -0.00082 -0.00485 AFIX 43 H42 2 0.331371 0.274433 0.194517 11.00000 -1.20000 AFIX 0 C43 1 0.393231 0.342368 0.267755 11.00000 0.05141 0.03729 = 0.04639 0.01379 0.00853 -0.01028 AFIX 43 H43 2 0.387956 0.369926 0.184071 11.00000 -1.20000 AFIX 0 C44 1 0.434693 0.359145 0.382530 11.00000 0.04316 0.03217 = 0.05866 -0.00083 0.00705 -0.01059 AFIX 43 H44 2 0.458132 0.397355 0.376605 11.00000 -1.20000 AFIX 0 C45 1 0.441602 0.320614 0.503530 11.00000 0.04148 0.03966 = 0.03794 -0.00303 0.00223 -0.00972 AFIX 43 H45 2 0.469401 0.332562 0.583016 11.00000 -1.20000 AFIX 0 C46 1 0.407794 0.263480 0.510792 11.00000 0.03743 0.03225 = 0.02889 0.00074 0.00538 -0.00769 AFIX 43 H46 2 0.413233 0.236576 0.595342 11.00000 -1.20000 AFIX 0 C47 1 0.394124 0.087272 0.354749 11.00000 0.02292 0.01951 = 0.03043 -0.00262 0.00767 -0.00571 C48 1 0.425156 0.033701 0.433936 11.00000 0.02727 0.02952 = 0.03414 0.00262 0.01065 0.00198 AFIX 43 H48 2 0.413367 0.012575 0.510291 11.00000 -1.20000 AFIX 0 C49 1 0.472810 0.011236 0.402078 11.00000 0.02216 0.03510 = 0.04473 -0.00046 0.00662 0.00434 AFIX 43 H49 2 0.492777 -0.025916 0.455066 11.00000 -1.20000 AFIX 0 C50 1 0.491354 0.042492 0.294026 11.00000 0.02959 0.03386 = 0.04374 -0.00822 0.01304 0.00229 AFIX 43 H50 2 0.524477 0.027996 0.274083 11.00000 -1.20000 AFIX 0 C51 1 0.461270 0.095014 0.215294 11.00000 0.03180 0.04630 = 0.03595 -0.00542 0.02258 -0.00530 AFIX 43 H51 2 0.473595 0.116243 0.139870 11.00000 -1.20000 AFIX 0 C52 1 0.413448 0.117138 0.244718 11.00000 0.03512 0.02850 = 0.02984 -0.00030 0.01555 -0.00017 AFIX 43 H52 2 0.393341 0.153359 0.189011 11.00000 -1.20000 AFIX 0 N1 3 0.207262 1.305008 0.131987 11.00000 0.03918 0.02164 = 0.05406 0.00071 0.02797 -0.00456 AFIX 43 H1 2 0.183936 1.309545 0.185641 11.00000 -1.20000 AFIX 0 N2 3 0.200289 1.114114 0.115479 11.00000 0.02514 0.02219 = 0.02489 -0.00394 0.00838 -0.00208 AFIX 43 H2 2 0.228843 1.100947 0.085551 11.00000 -1.20000 AFIX 0 N3 3 0.161891 0.954144 0.246828 11.00000 0.03188 0.02125 = 0.02667 0.00153 0.01207 0.00208 AFIX 43 H3 2 0.159642 0.976362 0.324809 11.00000 -1.20000 AFIX 0 N4 3 0.268196 0.307690 0.487835 11.00000 0.04194 0.02029 = 0.04500 0.00089 0.01663 0.00286 AFIX 43 H4 2 0.295979 0.315703 0.450499 11.00000 -1.20000 AFIX 0 N5 3 0.267734 0.115929 0.465678 11.00000 0.02217 0.01764 = 0.02836 -0.00114 0.01108 -0.00107 AFIX 43 H5 2 0.238734 0.102662 0.493396 11.00000 -1.20000 AFIX 0 N6 3 0.303208 -0.043050 0.325897 11.00000 0.03572 0.01866 = 0.02239 0.00189 0.00973 -0.00199 AFIX 43 H6 2 0.304931 -0.020737 0.247619 11.00000 -1.20000 AFIX 0 O1 4 0.254316 1.227649 0.029913 11.00000 0.03266 0.03323 = 0.04453 -0.00300 0.02286 -0.00510 O2 4 0.177920 0.966039 0.026785 11.00000 0.03219 0.02584 = 0.02460 -0.00031 0.01371 0.00078 O3 4 0.213539 0.226408 0.551146 11.00000 0.03263 0.02536 = 0.04368 0.00287 0.01564 0.00498 O4 4 0.291207 -0.031908 0.550425 11.00000 0.03474 0.01867 = 0.02508 0.00277 0.01071 -0.00270 HKLF 4 REM 01SOT013 in Cc REM R1 = 0.0610 for 6788 Fo > 4sig(Fo) and 0.0986 for all 9719 data REM 559 parameters refined using 2 restraints END WGHT 0.0943 0.0000 REM Highest difference peak 0.443, deepest hole -0.489, 1-sigma level 0.060 Q1 1 0.0543 0.7282 0.1902 11.00000 0.05 0.44 Q2 1 0.1268 0.7173 0.2521 11.00000 0.05 0.29 Q3 1 0.2028 1.3789 -0.1318 11.00000 0.05 0.28 Q4 1 0.3084 0.5469 0.9210 11.00000 0.05 0.28 Q5 1 0.1131 0.7721 0.2393 11.00000 0.05 0.24