TITL 02SOT039 in P-1 CELL 0.71069 8.6080 15.2120 15.2570 67.786 84.475 73.886 ZERR 2.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SFAC C H N O S UNIT 68 62 14 24 4 SHEL 7 0.84 EQIV $1 X, Y, Z-1 HTAB N4 O12_$1 HTAB N5 O12_$1 FMAP 2 PLAN 25 HTAB ACTA TEMP -153 SIZE 0.15 0.1 0.02 L.S. 4 WGHT 0.048000 EXTI 0.002525 FVAR 0.12244 C1 1 0.186915 0.492621 0.135089 11.00000 0.02088 0.01906 = 0.02750 -0.00732 -0.00057 -0.00549 AFIX 43 H1 2 0.217907 0.456729 0.199646 11.00000 -1.20000 AFIX 0 C2 1 0.049882 0.569798 0.110514 11.00000 0.02024 0.02102 = 0.02732 -0.01300 0.00651 -0.00661 C3 1 -0.002423 0.625010 0.018391 11.00000 0.01896 0.01672 = 0.03680 -0.01218 -0.00255 -0.00183 AFIX 43 H3 2 -0.097159 0.678246 0.002910 11.00000 -1.20000 AFIX 0 C4 1 0.093439 0.597102 -0.049977 11.00000 0.01826 0.02044 = 0.02650 -0.00670 -0.00188 -0.00524 C5 1 0.231340 0.520440 -0.030789 11.00000 0.02022 0.02164 = 0.02631 -0.01020 0.00046 -0.00779 AFIX 43 H5 2 0.291746 0.503827 -0.080377 11.00000 -1.20000 AFIX 0 C6 1 0.279656 0.468044 0.063218 11.00000 0.01819 0.01589 = 0.02896 -0.00566 0.00263 -0.00242 C7 1 0.519836 0.345066 0.036862 11.00000 0.02034 0.02110 = 0.02334 -0.01119 0.00254 -0.00550 C8 1 0.645419 0.256211 0.090162 11.00000 0.02162 0.01896 = 0.01820 -0.00726 -0.00088 -0.00209 C9 1 0.679295 0.202379 0.185158 11.00000 0.01593 0.02319 = 0.02649 -0.01185 0.00066 -0.00611 C10 1 0.827885 0.131384 0.190464 11.00000 0.02044 0.02123 = 0.01895 -0.00829 -0.00136 -0.00442 C11 1 0.878814 0.143799 0.097841 11.00000 0.01880 0.02113 = 0.02100 -0.00788 0.00180 -0.00825 C12 1 1.022297 0.084429 0.066531 11.00000 0.01876 0.02540 = 0.01936 -0.00905 -0.00083 -0.00618 C13 1 1.184621 0.076095 -0.074223 11.00000 0.01968 0.02297 = 0.02186 -0.00955 0.00279 -0.00326 C14 1 1.203719 0.130868 -0.168905 11.00000 0.02063 0.02484 = 0.02480 -0.00925 -0.00077 -0.00452 AFIX 43 H14 2 1.125249 0.190295 -0.200879 11.00000 -1.20000 AFIX 0 C15 1 1.338364 0.097577 -0.215680 11.00000 0.02306 0.02484 = 0.02126 -0.00845 0.00172 -0.00794 C16 1 1.457487 0.012121 -0.173404 11.00000 0.01850 0.02686 = 0.02613 -0.01470 0.00214 -0.00580 AFIX 43 H16 2 1.550886 -0.008797 -0.206415 11.00000 -1.20000 AFIX 0 C17 1 1.431491 -0.040114 -0.080871 11.00000 0.01741 0.02110 = 0.02771 -0.01233 -0.00062 -0.00253 C18 1 1.299233 -0.011896 -0.029839 11.00000 0.02074 0.02213 = 0.02299 -0.01100 0.00082 -0.00517 AFIX 43 H18 2 1.286597 -0.051657 0.034245 11.00000 -1.20000 AFIX 0 C19 1 0.576280 0.214746 0.266017 11.00000 0.02366 0.02138 = 0.01878 -0.00653 0.00396 -0.00202 C20 1 0.631992 0.240621 0.333052 11.00000 0.01918 0.03710 = 0.02393 -0.01217 0.00355 -0.00739 AFIX 43 H20 2 0.738716 0.248156 0.328712 11.00000 -1.20000 AFIX 0 C21 1 0.533276 0.255463 0.405953 11.00000 0.03798 0.03774 = 0.02697 -0.01810 -0.00196 -0.00667 AFIX 43 H21 2 0.571897 0.273478 0.451299 11.00000 -1.20000 AFIX 0 C22 1 0.378198 0.244021 0.412694 11.00000 0.03220 0.03996 = 0.02591 -0.01522 0.00690 -0.00516 AFIX 43 H22 2 0.310265 0.254250 0.462738 11.00000 -1.20000 AFIX 0 C23 1 0.322172 0.217980 0.347445 11.00000 0.02268 0.04154 = 0.02752 -0.01560 0.00485 -0.00864 AFIX 43 H23 2 0.215370 0.210507 0.352099 11.00000 -1.20000 AFIX 0 C24 1 0.421182 0.202569 0.274774 11.00000 0.02538 0.02832 = 0.02200 -0.01138 0.00031 -0.00593 AFIX 43 H24 2 0.382349 0.183415 0.230371 11.00000 -1.20000 AFIX 0 C25 1 0.911245 0.056872 0.279699 11.00000 0.02241 0.02441 = 0.01903 -0.01148 -0.00007 -0.00043 C26 1 1.070387 0.048281 0.298816 11.00000 0.02075 0.02611 = 0.02491 -0.01058 0.00151 -0.00119 AFIX 43 H26 2 1.128741 0.089804 0.253979 11.00000 -1.20000 AFIX 0 C27 1 1.144630 -0.020468 0.382872 11.00000 0.03049 0.03232 = 0.03004 -0.01324 -0.00853 0.00179 AFIX 43 H27 2 1.253576 -0.026043 0.395554 11.00000 -1.20000 AFIX 0 C28 1 1.059896 -0.080984 0.448307 11.00000 0.04449 0.02835 = 0.03040 -0.00855 -0.01227 0.00626 AFIX 43 H28 2 1.111650 -0.128780 0.505431 11.00000 -1.20000 AFIX 0 C29 1 0.900681 -0.072487 0.431272 11.00000 0.05114 0.02630 = 0.02526 -0.00233 -0.00184 -0.01439 AFIX 43 H29 2 0.842636 -0.114087 0.476278 11.00000 -1.20000 AFIX 0 C30 1 0.826616 -0.002326 0.347485 11.00000 0.02824 0.02852 = 0.02747 -0.01095 -0.00136 -0.00698 AFIX 43 H30 2 0.716086 0.005295 0.336356 11.00000 -1.20000 AFIX 0 C31 1 0.766267 0.525901 0.485285 11.00000 0.03311 0.03458 = 0.05494 -0.01438 0.00055 -0.01064 AFIX 137 H31A 2 0.664904 0.572814 0.490444 11.00000 -1.50000 H31B 2 0.834467 0.560743 0.437141 11.00000 -1.50000 H31C 2 0.823161 0.494366 0.546469 11.00000 -1.50000 AFIX 0 C32 1 0.924326 0.359708 0.458417 11.00000 0.03522 0.03606 = 0.05379 -0.01468 0.00934 -0.00205 AFIX 137 H32A 2 0.967140 0.335685 0.522897 11.00000 -1.50000 H32B 2 0.992537 0.398205 0.414059 11.00000 -1.50000 H32C 2 0.923933 0.303648 0.441594 11.00000 -1.50000 AFIX 0 C33 1 0.728970 0.204404 0.735073 11.00000 0.09866 0.03692 = 0.04620 -0.00918 -0.02496 -0.02369 AFIX 137 H33A 2 0.831011 0.154157 0.739416 11.00000 -1.50000 H33B 2 0.675983 0.223193 0.674214 11.00000 -1.50000 H33C 2 0.658059 0.177952 0.786777 11.00000 -1.50000 AFIX 0 C34 1 0.567925 0.376078 0.745050 11.00000 0.04138 0.09753 = 0.04424 -0.03547 -0.02014 0.03112 AFIX 137 H34A 2 0.508351 0.335510 0.794378 11.00000 -1.50000 H34B 2 0.516881 0.396321 0.683312 11.00000 -1.50000 H34C 2 0.566433 0.434558 0.758229 11.00000 -1.50000 AFIX 0 N1 3 -0.046873 0.592669 0.187946 11.00000 0.02589 0.02668 = 0.03568 -0.01487 0.00337 -0.00262 N2 3 0.041328 0.650584 -0.148892 11.00000 0.02117 0.02510 = 0.03224 -0.00830 -0.00333 -0.00685 N3 3 0.415310 0.387263 0.092006 11.00000 0.02482 0.02525 = 0.02006 -0.00823 -0.00215 0.00222 AFIX 43 H3A 2 0.435906 0.360254 0.153245 11.00000 -1.20000 AFIX 0 N4 3 0.765449 0.220674 0.037850 11.00000 0.02006 0.01959 = 0.01753 -0.00680 -0.00023 -0.00341 AFIX 43 H4 2 0.769706 0.243315 -0.024378 11.00000 -1.20000 AFIX 0 N5 3 1.049330 0.115217 -0.029082 11.00000 0.01779 0.02374 = 0.02341 -0.00754 -0.00036 0.00282 AFIX 43 H5A 2 0.974188 0.164410 -0.065616 11.00000 -1.20000 AFIX 0 N6 3 1.355064 0.158518 -0.315632 11.00000 0.03023 0.03377 = 0.02599 -0.01497 0.00439 -0.00738 N7 3 1.552493 -0.132738 -0.030884 11.00000 0.01975 0.02383 = 0.03161 -0.01404 -0.00119 -0.00294 O1 4 0.005157 0.547527 0.269042 11.00000 0.03870 0.03095 = 0.02690 -0.00923 0.00528 -0.00394 O2 4 -0.175499 0.656428 0.166179 11.00000 0.02359 0.04262 = 0.04738 -0.02221 0.00255 0.00446 O3 4 -0.078591 0.720790 -0.167143 11.00000 0.03533 0.03092 = 0.03723 -0.00569 -0.00930 0.00335 O4 4 0.119002 0.621523 -0.209530 11.00000 0.03587 0.03601 = 0.02517 -0.00719 0.00088 0.00009 O5 4 0.514748 0.379332 -0.049231 11.00000 0.02878 0.02820 = 0.02284 -0.00788 0.00149 -0.00149 O6 4 1.110241 0.011226 0.123245 11.00000 0.02766 0.02627 = 0.02263 -0.00439 -0.00013 0.00792 O7 4 1.249498 0.233934 -0.352333 11.00000 0.04930 0.03298 = 0.02459 -0.00177 0.00462 0.00490 O8 4 1.474384 0.129014 -0.358020 11.00000 0.03520 0.05367 = 0.02891 -0.01114 0.00876 -0.00423 O9 4 1.666331 -0.162049 -0.076740 11.00000 0.02214 0.03857 = 0.03863 -0.02174 -0.00035 0.00515 O10 4 1.534487 -0.174776 0.053887 11.00000 0.03089 0.02746 = 0.02931 -0.00743 -0.00210 -0.00033 O11 4 0.635573 0.378049 0.533939 11.00000 0.03341 0.03595 = 0.03322 -0.00652 0.00074 -0.01526 O12 4 0.833139 0.274996 0.843365 11.00000 0.02344 0.03331 = 0.02062 -0.01050 -0.00320 0.00099 S1 5 0.723421 0.435227 0.452424 11.00000 0.03179 0.03357 = 0.03040 -0.00552 -0.00416 -0.00724 S2 5 0.768053 0.307967 0.743675 11.00000 0.02744 0.02734 = 0.02322 -0.00764 -0.00231 -0.00336 HKLF 4 REM 02SOT039 in P-1 REM R1 = 0.0559 for 3187 Fo > 4sig(Fo) and 0.1424 for all 6028 data REM 501 parameters refined using 0 restraints END WGHT 0.0416 0.0000 REM Highest difference peak 0.297, deepest hole -0.310, 1-sigma level 0.069 Q1 1 0.6633 0.3001 -0.0199 11.00000 0.05 0.30 Q2 1 0.2722 0.5405 -0.1677 11.00000 0.05 0.29 Q3 1 0.1414 0.5371 -0.0305 11.00000 0.05 0.28 Q4 1 1.4728 -0.0775 -0.0551 11.00000 0.05 0.27 Q5 1 0.5015 0.2799 0.8228 11.00000 0.05 0.26 Q6 1 0.4622 0.4582 -0.0734 11.00000 0.05 0.26 Q7 1 1.2286 0.0220 -0.0579 11.00000 0.05 0.26 Q8 1 -0.1837 0.6179 0.2530 11.00000 0.05 0.24 Q9 1 0.7311 0.4788 0.3729 11.00000 0.05 0.24 Q10 1 0.8585 0.1055 0.1632 11.00000 0.05 0.24 Q11 1 0.8798 0.2829 0.6792 11.00000 0.05 0.24 Q12 1 1.3006 -0.0609 0.0583 11.00000 0.05 0.24 Q13 1 1.3167 0.2394 -0.3146 11.00000 0.05 0.24 Q14 1 0.6782 0.2455 0.0656 11.00000 0.05 0.23 Q15 1 1.1960 -0.0211 0.0742 11.00000 0.05 0.23 Q16 1 0.8468 0.2010 0.7138 11.00000 0.05 0.23 Q17 1 0.3383 0.1357 0.2077 11.00000 0.05 0.23 Q18 1 0.4700 0.1986 0.4834 11.00000 0.05 0.23 Q19 1 0.9541 0.1411 0.0022 11.00000 0.05 0.23 Q20 1 0.5408 0.3989 -0.1408 11.00000 0.05 0.22 Q21 1 0.8779 0.1564 0.1363 11.00000 0.05 0.22 Q22 1 0.6181 -0.0022 0.3002 11.00000 0.05 0.22 Q23 1 0.8391 0.1853 0.0612 11.00000 0.05 0.22 Q24 1 1.1737 0.2408 -0.2500 11.00000 0.05 0.22 Q25 1 1.0458 0.1834 -0.3295 11.00000 0.05 0.22