TITL 2008src1281 in P2(1)2(1)2(1) CELL 0.71073 8.1593 15.4230 22.8878 90.000 90.000 90.000 ZERR 8.00 0.0004 0.0008 0.0009 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O S UNIT 120 136 24 16 8 MERG 2 OMIT -3.00 55.00 OMIT 0 0 4 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.10 0.15 0.20 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.052100 FVAR 0.44121 MOLE 1 C2 1 0.858995 0.113342 0.365400 11.00000 0.03159 0.03469 = 0.02806 0.00293 -0.00089 -0.00496 AFIX 43 H2 2 0.822941 0.122499 0.404382 11.00000 -1.20000 AFIX 0 C3 1 1.015383 0.087130 0.357524 11.00000 0.03366 0.03194 = 0.03262 -0.00042 -0.00498 0.00268 AFIX 43 H3 2 1.085820 0.075812 0.389682 11.00000 -1.20000 AFIX 0 C4 1 1.069028 0.077386 0.299622 11.00000 0.02688 0.02220 = 0.04408 0.00446 0.00312 0.00022 AFIX 43 H4 2 1.178267 0.059368 0.291950 11.00000 -1.20000 AFIX 0 C5 1 0.964952 0.093682 0.254394 11.00000 0.01979 0.03122 = 0.02861 -0.00497 0.00022 -0.00617 AFIX 43 H5 2 1.002037 0.089432 0.215153 11.00000 -1.20000 AFIX 0 C6 1 0.802012 0.116862 0.266606 11.00000 0.02089 0.01768 = 0.03069 0.00225 -0.00267 0.00199 C8 1 0.710979 0.087239 0.166988 11.00000 0.02550 0.03838 = 0.02947 -0.00808 0.00144 0.00572 AFIX 23 H8A 2 0.689575 0.024601 0.172565 11.00000 -1.20000 H8B 2 0.826452 0.094018 0.154516 11.00000 -1.20000 AFIX 0 C9 1 0.599355 0.121800 0.119763 11.00000 0.02617 0.03841 = 0.02033 -0.00200 0.00375 0.00541 AFIX 23 H9A 2 0.628635 0.182648 0.110775 11.00000 -1.20000 H9B 2 0.612999 0.087073 0.083711 11.00000 -1.20000 AFIX 0 C11 1 0.404192 0.169303 0.193040 11.00000 0.02732 0.02441 = 0.02338 0.00470 0.00240 0.00241 AFIX 23 H11A 2 0.288266 0.166042 0.205619 11.00000 -1.20000 H11B 2 0.431272 0.230797 0.185252 11.00000 -1.20000 AFIX 0 C12 1 0.514910 0.133952 0.240801 11.00000 0.02154 0.03206 = 0.02408 0.00005 0.00030 -0.00107 AFIX 23 H12A 2 0.503882 0.170414 0.276182 11.00000 -1.20000 H12B 2 0.479869 0.074384 0.250981 11.00000 -1.20000 AFIX 0 C13 1 0.278817 0.235090 0.067014 11.00000 0.02688 0.02243 = 0.02171 -0.00044 -0.00724 -0.00122 C14 1 0.377368 0.263027 0.020956 11.00000 0.02329 0.03437 = 0.02525 0.00293 0.00120 0.00282 AFIX 43 H14 2 0.448681 0.223559 0.001742 11.00000 -1.20000 AFIX 0 C15 1 0.370150 0.349673 0.003356 11.00000 0.03241 0.03951 = 0.02788 0.00934 -0.00576 -0.01400 AFIX 43 H15 2 0.434611 0.369174 -0.028614 11.00000 -1.20000 AFIX 0 C16 1 0.268543 0.407152 0.032714 11.00000 0.03618 0.02844 = 0.03433 0.00231 -0.01025 -0.00604 AFIX 43 H16 2 0.265282 0.466272 0.021121 11.00000 -1.20000 AFIX 0 C17 1 0.171964 0.379292 0.078675 11.00000 0.03039 0.02863 = 0.02943 -0.00087 -0.00929 -0.00188 AFIX 43 H17 2 0.102206 0.419158 0.098239 11.00000 -1.20000 AFIX 0 C18 1 0.176724 0.293043 0.096323 11.00000 0.02387 0.03164 = 0.01995 0.00202 -0.00565 -0.00054 AFIX 43 H18 2 0.111027 0.273812 0.128046 11.00000 -1.20000 AFIX 0 N1 3 0.749132 0.127630 0.321675 11.00000 0.02809 0.03442 = 0.02330 -0.00396 0.00073 -0.00095 N7 3 0.686388 0.132562 0.222441 11.00000 0.02813 0.03061 = 0.01905 -0.00269 0.00259 0.00126 N10 3 0.428255 0.117334 0.139487 11.00000 0.02502 0.02786 = 0.01986 -0.00179 -0.00362 0.00225 O19 4 0.338728 0.075168 0.040330 11.00000 0.04708 0.02710 = 0.02992 -0.01040 -0.00650 0.00243 O20 4 0.133488 0.106891 0.117548 11.00000 0.02581 0.03387 = 0.03419 0.00882 -0.00646 -0.00739 S1 5 0.285940 0.125803 0.089296 11.00000 0.02940 0.02314 = 0.02638 -0.00086 -0.00302 -0.00149 MOLE 2 C22 1 0.756661 0.358601 0.139842 11.00000 0.03752 0.03446 = 0.02726 0.00099 -0.00575 -0.00269 AFIX 43 H22 2 0.793513 0.348728 0.101035 11.00000 -1.20000 AFIX 0 C23 1 0.597723 0.385308 0.146857 11.00000 0.02967 0.02982 = 0.03223 0.00501 -0.00775 -0.00240 AFIX 43 H23 2 0.527121 0.393927 0.114367 11.00000 -1.20000 AFIX 0 C24 1 0.544694 0.399207 0.203934 11.00000 0.02705 0.02978 = 0.03748 0.00237 -0.00372 0.00155 AFIX 43 H24 2 0.434974 0.416834 0.211132 11.00000 -1.20000 AFIX 0 C25 1 0.651552 0.387380 0.250121 11.00000 0.02343 0.03051 = 0.03045 -0.00037 -0.00174 0.00439 AFIX 43 H25 2 0.617218 0.398089 0.289120 11.00000 -1.20000 AFIX 0 C26 1 0.812764 0.359068 0.238218 11.00000 0.02973 0.02477 = 0.02366 -0.00047 0.00110 -0.00394 C28 1 0.895083 0.381885 0.340472 11.00000 0.02656 0.03329 = 0.02119 -0.00193 0.00171 -0.00100 AFIX 23 H28A 2 0.780805 0.368924 0.352091 11.00000 -1.20000 H28B 2 0.907418 0.445685 0.338649 11.00000 -1.20000 AFIX 0 C29 1 1.010587 0.346074 0.385876 11.00000 0.02291 0.02999 = 0.02657 -0.00584 0.00919 -0.00383 AFIX 23 H29A 2 0.992981 0.376149 0.423571 11.00000 -1.20000 H29B 2 0.988880 0.283518 0.391722 11.00000 -1.20000 AFIX 0 C31 1 1.211392 0.312211 0.311429 11.00000 0.02765 0.02796 = 0.02549 -0.00333 0.00036 0.00423 AFIX 23 H31A 2 1.189139 0.249619 0.316818 11.00000 -1.20000 H31B 2 1.327392 0.319074 0.299619 11.00000 -1.20000 AFIX 0 C32 1 1.100139 0.348573 0.264455 11.00000 0.02087 0.03395 = 0.02902 -0.00287 0.00356 0.00467 AFIX 23 H32A 2 1.130535 0.409626 0.256646 11.00000 -1.20000 H32B 2 1.115883 0.315290 0.227898 11.00000 -1.20000 AFIX 0 C33 1 1.338529 0.241594 0.437350 11.00000 0.01889 0.02415 = 0.02141 -0.00182 -0.00444 -0.00242 C34 1 1.236699 0.210118 0.481853 11.00000 0.02265 0.03779 = 0.02423 -0.00276 -0.00024 0.00126 AFIX 43 H34 2 1.164644 0.248078 0.502069 11.00000 -1.20000 AFIX 0 C35 1 1.242705 0.122343 0.496005 11.00000 0.02082 0.04328 = 0.02355 0.00374 -0.00080 -0.00289 AFIX 43 H35 2 1.174525 0.099810 0.526030 11.00000 -1.20000 AFIX 0 C36 1 1.348908 0.068020 0.465970 11.00000 0.02447 0.02634 = 0.02816 0.00185 -0.00259 -0.00271 AFIX 43 H36 2 1.353128 0.008195 0.475737 11.00000 -1.20000 AFIX 0 C37 1 1.449490 0.099911 0.421686 11.00000 0.02536 0.03238 = 0.02328 0.00321 -0.00061 0.00335 AFIX 43 H37 2 1.521500 0.061921 0.401475 11.00000 -1.20000 AFIX 0 C38 1 1.444323 0.187062 0.407180 11.00000 0.02411 0.03219 = 0.02237 -0.00200 -0.00058 -0.00239 AFIX 43 H38 2 1.512282 0.209258 0.376978 11.00000 -1.20000 AFIX 0 N21 3 0.864434 0.345234 0.182998 11.00000 0.03524 0.02962 = 0.02501 0.00007 -0.00246 0.00084 N27 3 0.926959 0.344513 0.281721 11.00000 0.01750 0.02996 = 0.02216 -0.00124 0.00134 0.00234 N30 3 1.181679 0.358726 0.366368 11.00000 0.02154 0.02700 = 0.02804 -0.00254 -0.00030 0.00139 O39 4 1.267907 0.401041 0.465775 11.00000 0.04081 0.03184 = 0.02489 -0.01246 0.00255 0.00151 O40 4 1.475844 0.374635 0.387950 11.00000 0.02530 0.03005 = 0.03630 0.00035 0.00160 -0.00619 S2 5 1.324846 0.351871 0.416424 11.00000 0.02858 0.02561 = 0.02610 -0.00366 -0.00074 -0.00133 HKLF 4 REM 2008src1281 in P2(1)2(1)2(1) REM R1 = 0.0724 for 3659 Fo > 4sig(Fo) and 0.1567 for all 6589 data REM 379 parameters refined using 0 restraints END WGHT 0.0521 0.0000 REM Highest difference peak 0.325, deepest hole -0.419, 1-sigma level 0.078 Q1 1 0.4125 0.1234 0.0073 11.00000 0.05 0.32 Q2 1 0.7807 0.4723 0.1111 11.00000 0.05 0.31 Q3 1 1.0446 0.1802 0.3144 11.00000 0.05 0.30 Q4 1 1.2839 0.1814 0.3214 11.00000 0.05 0.29 Q5 1 0.7720 0.1824 0.4176 11.00000 0.05 0.29 Q6 1 0.2425 0.1555 0.2096 11.00000 0.05 0.29 Q7 1 1.1863 0.2408 0.5304 11.00000 0.05 0.28 Q8 1 1.1593 0.1846 0.3331 11.00000 0.05 0.27 Q9 1 0.2863 0.3797 0.1352 11.00000 0.05 0.27 Q10 1 0.0812 0.4376 0.1177 11.00000 0.05 0.27