TITL 00SRC417 in P-1 CELL 0.71073 6.2157 9.6972 11.9210 89.140 79.648 81.509 ZERR 2.00 0.0012 0.0019 0.0024 0.030 0.030 0.030 LATT 1 SFAC C H O SI UNIT 16 44 10 4 MERG 2 OMIT -3.00 55.00 OMIT 1 0 5 OMIT 0 2 2 OMIT 1 -1 5 OMIT -2 0 2 OMIT 1 2 5 OMIT 1 0 2 OMIT 1 -2 2 OMIT 1 1 4 FMAP 2 PLAN 20 SIZE 0.12 0.12 0.20 ACTA BOND $H BOND L.S. 40 TEMP -123.00 WGHT 0.058300 0.279700 FVAR 0.87843 SI1 4 0.135149 0.559771 0.653918 11.00000 0.01228 0.03225 = 0.00959 0.00034 -0.00269 -0.00314 SI2 4 0.373209 0.423193 0.853304 11.00000 0.01270 0.02975 = 0.00986 0.00034 -0.00277 -0.00301 O1 3 0.281074 0.506305 0.530937 11.00000 0.01196 0.04880 = 0.01533 -0.00480 -0.00017 -0.00333 AFIX 147 H1 2 0.415732 0.506622 0.532076 11.00000 -1.50000 AFIX 0 O2 3 0.238243 0.476242 0.754422 11.00000 0.02427 0.03613 = 0.01716 0.00213 -0.01169 -0.00180 O3 3 0.591212 0.500598 0.842781 11.00000 0.01766 0.04310 = 0.01508 0.00078 -0.00140 -0.01084 AFIX 147 H3 2 0.671664 0.482448 0.778685 11.00000 -1.50000 AFIX 0 O4 3 0.219297 0.471521 0.975942 11.00000 0.01766 0.04361 = 0.01308 -0.00287 -0.00195 -0.00437 AFIX 147 H4 2 0.297578 0.463367 1.026909 11.00000 -1.50000 AFIX 0 O5 3 -0.108094 0.516560 0.654531 11.00000 0.01468 0.05000 = 0.01572 -0.00052 -0.00202 -0.00959 AFIX 147 H5 2 -0.182742 0.526275 0.720786 11.00000 -1.50000 AFIX 0 C1 1 0.123206 0.749796 0.674511 11.00000 0.02560 0.03161 = 0.02638 0.00278 0.00054 -0.00229 C2 1 -0.007706 0.794650 0.793138 11.00000 0.05041 0.03777 = 0.03563 -0.00895 0.00572 -0.00106 AFIX 137 H2A 2 -0.015118 0.895495 0.802978 11.00000 -1.50000 H2B 2 0.066083 0.745782 0.851546 11.00000 -1.50000 H2C 2 -0.157745 0.771337 0.800702 11.00000 -1.50000 AFIX 0 C3 1 0.006577 0.828247 0.583654 11.00000 0.04461 0.04210 = 0.04290 0.01615 -0.00265 0.00416 AFIX 137 H3A 2 -0.145585 0.808180 0.593168 11.00000 -1.50000 H3B 2 0.086245 0.797745 0.507485 11.00000 -1.50000 H3C 2 0.004860 0.928736 0.592496 11.00000 -1.50000 AFIX 0 C4 1 0.356771 0.786987 0.662365 11.00000 0.03601 0.03832 = 0.05607 -0.00401 -0.00442 -0.01346 AFIX 137 H4A 2 0.440401 0.758230 0.586567 11.00000 -1.50000 H4B 2 0.431088 0.738642 0.720805 11.00000 -1.50000 H4C 2 0.348578 0.887933 0.671935 11.00000 -1.50000 AFIX 0 C5 1 0.451384 0.231083 0.843212 11.00000 0.02887 0.03172 = 0.02477 0.00119 -0.00091 -0.00173 C6 1 0.244783 0.159870 0.858895 11.00000 0.04813 0.03710 = 0.04749 -0.00146 -0.00501 -0.01475 AFIX 137 H6A 2 0.288314 0.058470 0.855543 11.00000 -1.50000 H6B 2 0.161028 0.188602 0.798110 11.00000 -1.50000 H6C 2 0.152441 0.186843 0.933094 11.00000 -1.50000 AFIX 0 C7 1 0.584011 0.181834 0.937018 11.00000 0.04220 0.04207 = 0.04205 0.01241 -0.00883 0.00513 AFIX 137 H7A 2 0.491663 0.204672 1.011941 11.00000 -1.50000 H7B 2 0.715238 0.228657 0.928804 11.00000 -1.50000 H7C 2 0.629787 0.080736 0.930187 11.00000 -1.50000 AFIX 0 C8 1 0.593317 0.191009 0.726294 11.00000 0.05089 0.04088 = 0.03760 -0.00962 0.00795 0.00607 AFIX 137 H8A 2 0.635473 0.089543 0.721227 11.00000 -1.50000 H8B 2 0.726739 0.235830 0.716474 11.00000 -1.50000 H8C 2 0.508571 0.222008 0.666358 11.00000 -1.50000 HKLF 4 REM 00SRC417 in P-1 REM R1 = 0.0443 for 2401 Fo > 4sig(Fo) and 0.0602 for all 3090 data REM 146 parameters refined using 0 restraints END WGHT 0.0593 0.2732 REM Highest difference peak 0.371, deepest hole -0.531, 1-sigma level 0.065 Q1 1 0.2378 0.4784 0.4570 11.00000 0.05 0.37 Q2 1 0.0632 0.4844 0.9956 11.00000 0.05 0.33 Q3 1 -0.1509 0.4884 0.5809 11.00000 0.05 0.32 Q4 1 0.0663 0.7765 0.6448 11.00000 0.05 0.27 Q5 1 0.1452 0.2030 0.8281 11.00000 0.05 0.27 Q6 1 0.6212 0.5131 0.9072 11.00000 0.05 0.25 Q7 1 0.6377 0.4609 0.8448 11.00000 0.05 0.25 Q8 1 0.1428 0.4821 0.7412 11.00000 0.05 0.24 Q9 1 0.1797 0.5183 0.5144 11.00000 0.05 0.23 Q10 1 0.6056 0.2872 1.0467 11.00000 0.05 0.23 Q11 1 0.0148 0.4965 0.9005 11.00000 0.05 0.22 Q12 1 0.2849 0.2804 1.0005 11.00000 0.05 0.21 Q13 1 0.3580 0.3380 0.5349 11.00000 0.05 0.21 Q14 1 0.2845 0.4537 0.7410 11.00000 0.05 0.21 Q15 1 0.2607 0.5475 0.7446 11.00000 0.05 0.21 Q16 1 0.2041 0.7608 0.6724 11.00000 0.05 0.19 Q17 1 0.1028 0.8359 0.5116 11.00000 0.05 0.19 Q18 1 0.1402 0.6825 0.6956 11.00000 0.05 0.19 Q19 1 -0.1059 0.7046 0.4435 11.00000 0.05 0.19 Q20 1 0.0165 0.5412 0.6533 11.00000 0.05 0.18