TITL 2008src0227 in P2(1)/c CELL 0.71073 15.8475 15.8514 6.9724 90.000 98.498 90.000 ZERR 4.00 0.0014 0.0014 0.0004 0.000 0.006 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H S UNIT 88 48 12 MERG 2 OMIT -3.00 55.00 OMIT -1 0 2 OMIT 2 6 6 OMIT -6 7 6 OMIT -3 1 6 OMIT 0 8 3 OMIT 5 4 6 OMIT -3 13 6 OMIT -1 12 1 OMIT -2 14 4 OMIT 6 4 3 FMAP 2 PLAN 10 SIZE 0.01 0.02 0.45 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.099500 11.809300 EXTI 0.012711 FVAR 0.36047 C1 1 0.201176 0.321655 0.168970 11.00000 0.02609 0.01627 = 0.01801 0.00570 0.00140 0.00244 C2 1 0.233545 0.240517 0.181437 11.00000 0.02974 0.01293 = 0.01480 0.00477 0.00646 -0.00242 C3 1 0.323666 0.238043 0.202262 11.00000 0.02580 0.01441 = 0.02173 -0.00239 0.00548 0.00027 C4 1 0.358321 0.318524 0.210254 11.00000 0.03035 0.01479 = 0.01981 0.00051 0.00283 -0.00011 C5 1 0.453611 0.318048 0.233978 11.00000 0.02635 0.02090 = 0.02388 -0.00209 0.00539 -0.00641 AFIX 23 H5A 2 0.478991 0.346502 0.355290 11.00000 -1.20000 H5B 2 0.475000 0.344940 0.122371 11.00000 -1.20000 AFIX 0 C6 1 0.471295 0.223533 0.241673 11.00000 0.02596 0.03229 = 0.01673 0.00069 0.00070 0.00149 C7 1 0.548962 0.181293 0.265285 11.00000 0.02870 0.03720 = 0.02204 -0.00237 0.00147 0.00129 AFIX 43 H7 2 0.601147 0.211718 0.278462 11.00000 -1.20000 AFIX 0 C8 1 0.548765 0.093405 0.269249 11.00000 0.03417 0.03717 = 0.03190 0.00150 0.00455 0.01880 AFIX 43 H8 2 0.601415 0.063715 0.286142 11.00000 -1.20000 AFIX 0 C9 1 0.471447 0.047926 0.248517 11.00000 0.04299 0.02587 = 0.03886 -0.00021 0.00816 0.00822 AFIX 43 H9 2 0.472708 -0.011991 0.249948 11.00000 -1.20000 AFIX 0 C10 1 0.393646 0.089483 0.226082 11.00000 0.03324 0.02376 = 0.02352 -0.00184 0.00270 0.00717 AFIX 43 H10 2 0.341660 0.058763 0.214172 11.00000 -1.20000 AFIX 0 C11 1 0.393467 0.177670 0.221391 11.00000 0.02664 0.02252 = 0.01545 0.00237 0.00274 0.00207 C12 1 0.110849 0.324237 0.145048 11.00000 0.02721 0.01390 = 0.01808 0.00422 0.00560 0.00453 C13 1 0.076282 0.243886 0.137792 11.00000 0.02929 0.01215 = 0.01772 0.00673 0.00396 0.00277 C14 1 -0.014910 0.245139 0.107369 11.00000 0.02752 0.02287 = 0.00972 0.00077 0.00096 -0.00033 C15 1 -0.045583 0.326020 0.098085 11.00000 0.02895 0.01942 = 0.01901 0.00118 0.00148 0.00028 C16 1 -0.142287 0.329120 0.065324 11.00000 0.03132 0.02323 = 0.02201 0.00245 0.00365 0.00185 AFIX 23 H16A 2 -0.164713 0.356921 -0.058932 11.00000 -1.20000 H16B 2 -0.164808 0.358091 0.172911 11.00000 -1.20000 AFIX 0 C17 1 -0.162517 0.235325 0.060933 11.00000 0.02987 0.01849 = 0.01763 0.00112 0.00692 0.00304 C18 1 -0.241841 0.197330 0.037827 11.00000 0.02176 0.03501 = 0.02496 0.00017 0.00862 -0.00201 AFIX 43 H18 2 -0.292508 0.230171 0.024996 11.00000 -1.20000 AFIX 0 C19 1 -0.245494 0.108676 0.033831 11.00000 0.02893 0.03464 = 0.02952 -0.00466 0.00730 -0.00343 AFIX 43 H19 2 -0.299404 0.081288 0.014698 11.00000 -1.20000 AFIX 0 C20 1 -0.171170 0.060454 0.057533 11.00000 0.03770 0.02178 = 0.02345 0.00079 0.00663 -0.00322 AFIX 43 H20 2 -0.174990 0.000643 0.057191 11.00000 -1.20000 AFIX 0 C21 1 -0.090897 0.099231 0.081855 11.00000 0.03184 0.01935 = 0.02827 0.00072 0.01093 0.00341 AFIX 43 H21 2 -0.040231 0.066346 0.097064 11.00000 -1.20000 AFIX 0 C22 1 -0.086864 0.187270 0.083288 11.00000 0.02842 0.02310 = 0.01703 0.00530 0.00776 0.00329 S1 3 0.281894 0.397342 0.187544 11.00000 0.02924 0.01505 = 0.02960 -0.00037 0.00470 -0.00181 S2 3 0.153083 0.164671 0.159921 11.00000 0.02572 0.01526 = 0.02095 -0.00005 0.00463 0.00122 S3 3 0.033169 0.402115 0.119529 11.00000 0.02920 0.01490 = 0.02644 0.00134 0.00367 0.00213 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2008src0227 in P2(1)/c REM R1 = 0.1079 for 2605 Fo > 4sig(Fo) and 0.1583 for all 3940 data REM 227 parameters refined using 0 restraints END WGHT 0.0995 11.8103 REM Highest difference peak 1.393, deepest hole -0.864, 1-sigma level 0.146 Q1 1 0.0325 0.0997 0.2472 11.00000 0.05 1.39 Q2 1 0.0347 0.0972 -0.0639 11.00000 0.05 1.16 Q3 1 0.2795 0.1002 0.3330 11.00000 0.05 1.10 Q4 1 0.1540 0.3365 0.3082 11.00000 0.05 1.08 Q5 1 0.2800 0.1017 0.0224 11.00000 0.05 0.99 Q6 1 0.1528 0.3364 -0.0134 11.00000 0.05 0.97 Q7 1 0.5427 0.3324 0.4612 11.00000 0.05 0.83 Q8 1 0.5394 0.3329 0.1404 11.00000 0.05 0.81 Q9 1 0.6555 0.0984 0.2028 11.00000 0.05 0.67 Q10 1 -0.0986 0.4028 0.1842 11.00000 0.05 0.63