TITL 2010sl0009a CELL 0.71073 3.6878 48.7964 12.4014 90.000 98.551 90.000 ZERR 8.00 0.0003 0.0040 0.0012 0.000 0.000 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N F UNIT 104 0 8 40 MERG 2 OMIT -3.00 50.00 OMIT 0 1 3 SHEL 7 0.77 SIZE 0.02 0.05 0.10 BOND $H L.S. 5 TEMP -153.00 ACTA WGHT 0.068200 FVAR 0.11150 F1 4 0.825834 0.331335 0.290108 11.00000 0.04434 0.02718 = 0.03152 -0.00224 -0.00587 -0.00392 F2 4 1.362996 0.405686 0.182895 11.00000 0.05563 0.03116 = 0.03205 -0.00468 0.01480 0.00337 F3 4 0.247690 0.204642 0.300348 11.00000 0.05932 0.02990 = 0.03641 0.00318 -0.00973 0.00014 F4 4 0.891314 0.285914 0.408995 11.00000 0.05567 0.02217 = 0.05121 -0.00446 0.00191 -0.00905 F5 4 0.823521 0.155636 0.604739 11.00000 0.05099 0.02797 = 0.03410 -0.00418 -0.00654 0.00143 F6 4 1.224195 0.501066 0.165551 11.00000 0.06781 0.02938 = 0.04261 0.01768 0.01124 -0.00235 F7 4 0.701711 0.250983 0.623229 11.00000 0.05261 0.03086 = 0.05542 -0.00536 -0.00621 -0.00032 F8 4 1.095104 0.454624 0.487369 11.00000 0.05627 0.03474 = 0.03853 -0.00333 0.01156 -0.00274 F9 4 0.179187 0.081410 0.498928 11.00000 0.04781 0.03906 = 0.03940 0.00555 0.00788 -0.00444 F10 4 0.127299 0.035947 0.378739 11.00000 0.05421 0.02818 = 0.05061 0.00202 0.00797 -0.00132 N1 3 0.485202 0.155124 0.382645 11.00000 0.02589 0.02534 = 0.02893 -0.00158 0.00339 -0.00086 C30 1 0.646767 0.226877 0.566373 11.00000 0.02438 0.03485 = 0.03184 -0.01536 -0.00630 -0.00212 C1 1 0.416432 0.203899 0.404464 11.00000 0.02672 0.03119 = 0.03509 -0.00965 -0.00581 -0.00863 C2 1 1.221406 0.429062 0.338353 11.00000 0.03291 0.03209 = 0.03262 -0.00198 -0.00107 -0.00310 C3 1 0.293578 0.059623 0.227242 11.00000 0.02413 0.01402 = 0.04130 -0.00924 0.00446 -0.00019 AFIX 43 H3 2 0.268102 0.043379 0.184561 11.00000 -1.20000 AFIX 0 N2 3 1.241526 0.404931 0.405381 11.00000 0.02488 0.03051 = 0.02818 -0.00165 0.00545 0.00215 C5 1 1.037258 0.309871 0.455692 11.00000 0.03652 0.02591 = 0.04985 -0.01569 0.01027 -0.00652 C6 1 0.522134 0.178746 0.450830 11.00000 0.02514 0.01270 = 0.02844 0.00126 0.00597 -0.00132 C7 1 0.361320 0.107824 0.355513 11.00000 0.01610 0.03261 = 0.02182 0.00984 0.00163 -0.00037 C8 1 1.005782 0.332789 0.392980 11.00000 0.02670 0.02063 = 0.02555 -0.00372 -0.00611 -0.00006 C9 1 1.148154 0.357248 0.434647 11.00000 0.03166 0.01031 = 0.01586 0.00783 0.00304 0.00937 C10 1 0.429767 0.107782 0.247438 11.00000 0.01298 0.03235 = 0.03480 0.00717 -0.00503 0.00148 AFIX 43 H10 2 0.501106 0.124325 0.216075 11.00000 -1.20000 AFIX 0 C11 1 0.465575 0.228354 0.459252 11.00000 0.01989 0.04403 = 0.04808 0.00431 0.00053 -0.00798 AFIX 43 H11 2 0.381682 0.245235 0.426424 11.00000 -1.20000 AFIX 0 C12 1 0.257912 0.082873 0.393222 11.00000 0.02341 0.05528 = 0.01631 0.02084 0.00522 0.01265 C13 1 1.287612 0.429534 0.230316 11.00000 0.01506 0.03504 = 0.02547 -0.00192 0.00263 -0.00720 C14 1 1.296571 0.453144 0.170345 11.00000 0.02711 0.03677 = 0.03169 0.00844 0.00148 -0.00173 AFIX 43 H14 2 1.346653 0.452973 0.097387 11.00000 -1.20000 AFIX 0 C15 1 0.395042 0.083851 0.184890 11.00000 0.03463 0.02559 = 0.01921 -0.00021 0.00103 -0.00165 AFIX 43 H15 2 0.442687 0.084412 0.111717 11.00000 -1.20000 AFIX 0 C16 1 1.331441 0.357825 0.540250 11.00000 0.02928 0.01374 = 0.02838 -0.00362 0.00536 0.00001 AFIX 43 H16 2 1.439181 0.374441 0.569304 11.00000 -1.20000 AFIX 0 C17 1 1.108754 0.382256 0.366330 11.00000 0.02508 0.03384 = 0.02551 0.00357 -0.00057 -0.00195 AFIX 43 H17 2 0.984842 0.381423 0.293548 11.00000 -1.20000 AFIX 0 C18 1 0.230905 0.059591 0.331761 11.00000 0.03623 0.01239 = 0.03551 -0.01115 0.00353 -0.00674 C19 1 0.695141 0.179256 0.556715 11.00000 0.03242 0.01436 = 0.02389 0.00502 -0.00113 -0.00189 C20 1 1.227185 0.477474 0.223614 11.00000 0.02819 0.01657 = 0.04818 -0.00502 0.01127 0.00435 C21 1 1.154977 0.478555 0.328556 11.00000 0.05389 0.00614 = 0.02601 0.00001 0.00449 0.01056 AFIX 43 H21 2 1.105227 0.495373 0.362062 11.00000 -1.20000 AFIX 0 C22 1 0.763572 0.202868 0.615656 11.00000 0.04301 0.02877 = 0.01680 -0.00266 -0.00685 0.01356 AFIX 43 H22 2 0.888216 0.202526 0.688420 11.00000 -1.20000 AFIX 0 C23 1 0.391125 0.132513 0.421595 11.00000 0.01824 0.03945 = 0.02122 -0.00731 0.00382 0.00013 AFIX 43 H23 2 0.340070 0.131789 0.494402 11.00000 -1.20000 AFIX 0 C24 1 1.359663 0.334441 0.604132 11.00000 0.03770 0.02734 = 0.03948 -0.00516 0.00159 0.00038 AFIX 43 H24 2 1.478952 0.335269 0.677429 11.00000 -1.20000 AFIX 0 C25 1 1.158269 0.454158 0.382539 11.00000 0.03887 0.02835 = 0.01386 -0.01020 0.00130 0.00110 C26 1 1.214129 0.309707 0.561535 11.00000 0.03834 0.03532 = 0.03436 0.00653 0.00688 0.00628 AFIX 43 H26 2 1.236051 0.293392 0.603805 11.00000 -1.20000 HKLF 4 REM 2010sl0009a REM R1 = 0.0863 for 1837 Fo > 4sig(Fo) and 0.1712 for all 3399 data REM 343 parameters refined using 2 restraints END WGHT 0.0524 0.2698 REM Highest difference peak 0.344, deepest hole -0.408, 1-sigma level 0.088 Q1 1 1.2238 0.4465 -0.0598 11.00000 0.05 0.34 Q2 1 0.2189 0.1284 0.1774 11.00000 0.05 0.31 Q3 1 0.1081 0.1116 0.5432 11.00000 0.05 0.31 Q4 1 0.4773 0.1330 0.6027 11.00000 0.05 0.31 Q5 1 0.1149 0.1328 0.4979 11.00000 0.05 0.31 Q6 1 0.2560 0.0533 0.5457 11.00000 0.05 0.31 Q7 1 0.5275 0.2765 0.4725 11.00000 0.05 0.30 Q8 1 1.4628 0.4827 0.0153 11.00000 0.05 0.30 Q9 1 1.6009 0.3339 0.6490 11.00000 0.05 0.29 Q10 1 0.8313 0.1319 0.5371 11.00000 0.05 0.29 Q11 1 1.0099 0.4937 0.0248 11.00000 0.05 0.29 Q12 1 0.8695 0.1552 0.6995 11.00000 0.05 0.29 Q13 1 0.9940 0.4737 0.1782 11.00000 0.05 0.28 Q14 1 1.4027 0.4492 0.0148 11.00000 0.05 0.27 Q15 1 0.2215 0.1435 0.5437 11.00000 0.05 0.27 Q16 1 0.3940 0.1551 0.3059 11.00000 0.05 0.27 Q17 1 1.1265 0.5284 0.3695 11.00000 0.05 0.27 Q18 1 0.1037 0.1459 0.2989 11.00000 0.05 0.27 Q19 1 1.7063 0.4657 0.0800 11.00000 0.05 0.26 Q20 1 1.5995 0.3997 0.5865 11.00000 0.05 0.26