TITL 2008src1285 in P2(1) CELL 0.71073 6.2780 7.5736 13.9057 90.000 101.879 90.000 ZERR 2.00 0.0003 0.0002 0.0007 0.000 0.002 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O S UNIT 28 30 6 2 2 MERG 2 OMIT -3.00 55.00 OMIT 0 0 2 SHEL 7 0.77 FMAP 2 PLAN 20 SIZE 0.06 0.22 0.25 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.049000 0.067900 FVAR 1.41074 MOLE 1 C2 1 1.169985 0.731662 0.729178 11.00000 0.02776 0.02659 = 0.03003 -0.00241 0.00574 -0.00082 AFIX 43 H2 2 1.317136 0.769189 0.747653 11.00000 -1.20000 AFIX 0 C3 1 1.076777 0.655882 0.800250 11.00000 0.03463 0.03247 = 0.02933 0.00431 0.00610 0.00581 AFIX 43 H3 2 1.157009 0.638779 0.865360 11.00000 -1.20000 AFIX 0 C4 1 0.859794 0.605284 0.772719 11.00000 0.03846 0.03464 = 0.03167 0.00875 0.01506 0.00112 AFIX 43 H4 2 0.787601 0.554781 0.819800 11.00000 -1.20000 AFIX 0 C5 1 0.750306 0.628324 0.677692 11.00000 0.03014 0.02644 = 0.03200 -0.00015 0.01237 -0.00322 AFIX 43 H5 2 0.602764 0.592236 0.658328 11.00000 -1.20000 AFIX 0 C6 1 0.857897 0.705887 0.608846 11.00000 0.02628 0.02166 = 0.02527 -0.00762 0.00980 -0.00452 C8 1 0.535447 0.683399 0.468949 11.00000 0.02326 0.03340 = 0.02595 -0.00285 0.01050 -0.00711 AFIX 23 H8A 2 0.447455 0.790351 0.447959 11.00000 -1.20000 H8B 2 0.470054 0.620501 0.518192 11.00000 -1.20000 AFIX 0 C9 1 0.533638 0.565332 0.381591 11.00000 0.02172 0.02564 = 0.02430 0.00091 0.00718 -0.00644 AFIX 23 H9A 2 0.610078 0.453547 0.403572 11.00000 -1.20000 H9B 2 0.381539 0.536618 0.349891 11.00000 -1.20000 AFIX 0 C11 1 0.862516 0.712820 0.352076 11.00000 0.01688 0.02574 = 0.02061 0.00425 0.00130 -0.00507 AFIX 23 H11A 2 0.918170 0.783218 0.302531 11.00000 -1.20000 H11B 2 0.958828 0.609149 0.369387 11.00000 -1.20000 AFIX 0 C12 1 0.865780 0.823395 0.442485 11.00000 0.03131 0.03544 = 0.01983 -0.00297 0.00610 -0.01592 AFIX 23 H12A 2 1.018534 0.848906 0.474598 11.00000 -1.20000 H12B 2 0.792095 0.937299 0.422979 11.00000 -1.20000 AFIX 0 C13 1 0.525650 0.679130 0.217833 11.00000 0.01590 0.02687 = 0.02239 -0.00159 0.00408 0.00080 C14 1 0.640397 0.735851 0.139818 11.00000 0.01745 0.02462 = 0.01902 -0.00170 -0.00040 -0.00246 C15 1 0.840716 0.691268 0.123573 11.00000 0.01665 0.02963 = 0.02631 -0.00092 0.00237 -0.00018 AFIX 43 H15 2 0.942029 0.619467 0.166671 11.00000 -1.20000 AFIX 0 C16 1 0.880534 0.764828 0.034469 11.00000 0.02066 0.03502 = 0.02382 -0.00354 0.00742 -0.00237 AFIX 43 H16 2 1.011265 0.746682 0.011494 11.00000 -1.20000 AFIX 0 C17 1 0.711732 0.863457 -0.013936 11.00000 0.02758 0.03344 = 0.02177 0.00097 0.00690 -0.00356 AFIX 43 H17 2 0.711614 0.924284 -0.073694 11.00000 -1.20000 AFIX 0 N1 3 1.067598 0.756429 0.635350 11.00000 0.02866 0.03226 = 0.02450 -0.00270 0.00843 -0.00495 N7 3 0.757243 0.733905 0.512549 11.00000 0.03444 0.06466 = 0.01931 -0.00325 0.00846 -0.02958 N10 3 0.641097 0.653360 0.310683 11.00000 0.01491 0.03354 = 0.01886 0.00127 0.00186 -0.00681 O18 4 0.327300 0.651525 0.195941 11.00000 0.01451 0.04571 = 0.02759 -0.00104 0.00278 -0.00124 S1 5 0.498917 0.864960 0.045791 11.00000 0.02126 0.03173 = 0.02395 0.00219 0.00174 0.00289 HKLF 4 REM 2008src1285 in P2(1) REM R1 = 0.0474 for 2380 Fo > 4sig(Fo) and 0.0664 for all 2932 data REM 172 parameters refined using 1 restraints END WGHT 0.0492 0.0672 REM Highest difference peak 0.221, deepest hole -0.319, 1-sigma level 0.061 Q1 1 0.2431 0.7537 0.2601 11.00000 0.05 0.22 Q2 1 0.9790 0.6936 0.2198 11.00000 0.05 0.21 Q3 1 0.9511 0.8637 -0.1156 11.00000 0.05 0.20 Q4 1 1.2481 0.6913 0.9096 11.00000 0.05 0.20 Q5 1 0.8102 0.8651 0.1614 11.00000 0.05 0.20 Q6 1 1.3296 0.5068 0.7788 11.00000 0.05 0.20 Q7 1 1.3226 0.6417 0.9750 11.00000 0.05 0.20 Q8 1 1.2210 0.8480 0.9232 11.00000 0.05 0.20 Q9 1 0.4671 0.5575 0.5243 11.00000 0.05 0.19 Q10 1 0.3595 0.8764 0.4430 11.00000 0.05 0.19 Q11 1 1.3165 0.8036 0.8607 11.00000 0.05 0.19 Q12 1 0.6509 0.8652 0.5588 11.00000 0.05 0.19 Q13 1 1.3103 0.7300 0.6801 11.00000 0.05 0.19 Q14 1 0.7065 1.0586 -0.0382 11.00000 0.05 0.18 Q15 1 1.1336 0.8489 0.5890 11.00000 0.05 0.18 Q16 1 0.2826 0.6391 0.5222 11.00000 0.05 0.18 Q17 1 1.3195 0.8540 0.7263 11.00000 0.05 0.18 Q18 1 0.6366 0.6426 0.8876 11.00000 0.05 0.18 Q19 1 0.1472 0.5068 0.3425 11.00000 0.05 0.18 Q20 1 1.2502 0.7873 0.4964 11.00000 0.05 0.18