TITL 00ale002 in P 21/c stz form I CELL 0.71073 10.5340 12.9360 17.1910 90.000 107.770 90.000 ZERR 8.00 0.0020 0.0030 0.0030 0.000 0.030 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 72 72 24 16 16 MERG 2 SHEL 7 0.84 FMAP 2 PLAN 5 SIZE 0.25 0.08 0.08 ACTA BOND $H CONF L.S. 5 TEMP -123.00 WGHT 0.052100 FVAR 0.15448 S11 5 0.692390 0.571869 -0.089593 11.00000 0.01917 0.03101 = 0.01767 0.00199 0.00264 -0.00216 S12 5 0.847233 0.755686 0.035771 11.00000 0.03080 0.02530 = 0.03301 -0.00239 0.00838 0.00191 S21 5 0.817765 0.073469 0.118501 11.00000 0.02412 0.02573 = 0.02132 0.00383 0.00400 0.00042 S22 5 0.635141 0.083064 -0.073381 11.00000 0.02229 0.05814 = 0.02697 -0.00719 -0.00166 0.01343 O11 4 0.662196 0.467873 -0.119917 11.00000 0.03288 0.02796 = 0.02767 0.00269 0.00142 -0.00869 O12 4 0.620194 0.611858 -0.037121 11.00000 0.02591 0.05082 = 0.02156 0.00317 0.01052 0.00256 O21 4 0.914443 0.033668 0.191572 11.00000 0.03917 0.03333 = 0.02232 0.00922 -0.00006 0.00407 O22 4 0.680187 0.043929 0.102447 11.00000 0.02663 0.03394 = 0.03496 0.00068 0.01093 -0.00604 N11 3 0.571596 0.842328 -0.380222 11.00000 0.03466 0.03047 = 0.02963 0.00809 0.01219 0.00596 N12 3 0.850866 0.570112 -0.045511 11.00000 0.01687 0.02775 = 0.01732 -0.00226 0.00067 -0.00047 N13 3 1.039105 0.632558 0.052168 11.00000 0.02152 0.02585 = 0.02664 -0.00273 0.00108 -0.00159 N21 3 0.843374 0.527599 0.151647 11.00000 0.03117 0.02690 = 0.02644 0.00064 0.00274 -0.00172 N22 3 0.874378 0.035641 0.045984 11.00000 0.02145 0.02521 = 0.02227 0.00068 0.00061 0.00454 N23 3 0.846560 0.011475 -0.091465 11.00000 0.01957 0.02886 = 0.02434 0.00046 0.00274 0.00561 C11 1 0.597744 0.777767 -0.313473 11.00000 0.02052 0.02690 = 0.02104 0.00172 0.00358 -0.00381 C12 1 0.663973 0.684490 -0.310918 11.00000 0.01909 0.03031 = 0.01906 -0.00324 0.00768 0.00130 C13 1 0.694366 0.622494 -0.242363 11.00000 0.01569 0.02432 = 0.02194 0.00103 0.00404 0.00237 C14 1 0.659428 0.653951 -0.174498 11.00000 0.01719 0.02788 = 0.01445 0.00068 0.00048 -0.00150 C15 1 0.592418 0.746492 -0.176537 11.00000 0.02640 0.03207 = 0.01880 -0.00384 0.00760 0.00281 C16 1 0.560170 0.807150 -0.245076 11.00000 0.02921 0.02452 = 0.02566 -0.00054 0.00679 0.00452 C17 1 0.910167 0.641797 0.008504 11.00000 0.02191 0.02391 = 0.01947 0.00444 0.00743 -0.00097 C18 1 1.087618 0.708928 0.109794 11.00000 0.03005 0.03383 = 0.02699 -0.00502 -0.00178 -0.00839 C19 1 0.998634 0.781011 0.109219 11.00000 0.03896 0.02386 = 0.03568 -0.00860 0.00770 -0.00621 C21 1 0.837329 0.423160 0.139892 11.00000 0.02590 0.02614 = 0.01577 0.00033 0.00734 -0.00069 C22 1 0.952335 0.362109 0.168395 11.00000 0.01872 0.03164 = 0.02390 -0.00561 0.00342 -0.00520 C23 1 0.947057 0.257213 0.159649 11.00000 0.01859 0.02935 = 0.02548 -0.00073 0.00286 0.00400 C24 1 0.825976 0.208204 0.123170 11.00000 0.02181 0.02582 = 0.01479 0.00028 0.00493 0.00079 C25 1 0.711026 0.267547 0.092679 11.00000 0.01776 0.03202 = 0.02353 -0.00310 0.00357 -0.00237 C26 1 0.716890 0.373219 0.100505 11.00000 0.02092 0.03201 = 0.02613 -0.00156 0.00234 0.00518 C27 1 0.798359 0.040775 -0.031936 11.00000 0.01728 0.02319 = 0.02573 -0.00026 0.00031 0.00038 C28 1 0.762602 0.026763 -0.169575 11.00000 0.02949 0.03533 = 0.02236 -0.00247 0.00071 0.00331 C29 1 0.645433 0.065652 -0.171456 11.00000 0.02974 0.05241 = 0.02089 -0.00725 -0.00464 0.01099 H10 2 0.500510 0.890095 -0.386157 11.00000 0.05438 H11 2 0.579585 0.815203 -0.423000 11.00000 0.03940 H12 2 0.685314 0.661187 -0.357026 11.00000 0.02244 H13 2 0.739447 0.559007 -0.241381 11.00000 0.01858 H15 2 0.565723 0.763343 -0.133260 11.00000 0.01792 H16 2 0.507339 0.866907 -0.249059 11.00000 0.02885 H17 2 1.083111 0.577674 0.052009 11.00000 0.02920 H18 2 1.173728 0.700158 0.144625 11.00000 0.03761 H19 2 1.007542 0.836723 0.142403 11.00000 0.02622 H20 2 0.763905 0.565836 0.135964 11.00000 0.02964 H21 2 0.919123 0.555004 0.181811 11.00000 0.03890 H22 2 1.033461 0.397314 0.194790 11.00000 0.02945 H23 2 1.022093 0.216676 0.178367 11.00000 0.02896 H25 2 0.628708 0.234666 0.070004 11.00000 0.03461 H26 2 0.639731 0.415625 0.081234 11.00000 0.03205 H27 2 0.928752 -0.011171 -0.079988 11.00000 0.04270 H28 2 0.793128 0.006333 -0.212662 11.00000 0.02919 H29 2 0.569429 0.079399 -0.216047 11.00000 0.06710 HKLF 4 REM 00ale002 in P 21/c stz form I REM R1 = 0.0400 for 2890 Fo > 4sig(Fo) and 0.0646 for all 3938 data REM 361 parameters refined using 0 restraints END WGHT 0.0521 0.0000 REM Highest difference peak 0.315, deepest hole -0.475, 1-sigma level 0.077 Q1 1 0.4485 0.1376 0.0300 11.00000 0.05 0.32 Q2 1 0.6356 0.6785 -0.0281 11.00000 0.05 0.23 Q3 1 0.9376 -0.0683 0.1831 11.00000 0.05 0.22 Q4 1 0.5669 0.8801 -0.2389 11.00000 0.05 0.22 Q5 1 0.6688 0.6168 -0.3815 11.00000 0.05 0.22