TITL 2005src1222 in P-1 CELL 0.71073 7.6356 9.1896 12.3286 102.333 105.058 108.494 ZERR 1.00 0.0003 0.0004 0.0005 0.002 0.003 0.002 LATT 1 SFAC C H N O S UNIT 28 38 4 8 2 MERG 2 OMIT -3.00 55.00 OMIT -1 1 0 OMIT 1 0 0 SHEL 7 0.77 FMAP 2 PLAN 5 SIZE 0.04 0.12 0.18 ACTA BOND $H L.S. 9 TEMP -153.00 WGHT 0.037300 0.483000 EXTI 0.020783 FVAR 1.02906 MOLE 1 C1 1 0.236721 0.970651 0.907878 11.00000 0.02311 0.02493 = 0.02352 0.01109 0.00373 0.01058 AFIX 23 H1A 2 0.165833 0.860094 0.908305 11.00000 -1.20000 H1B 2 0.221484 1.048328 0.970315 11.00000 -1.20000 AFIX 0 C2 1 0.455373 1.003553 0.937902 11.00000 0.02208 0.03070 = 0.02821 0.01283 0.00566 0.01226 AFIX 23 H2A 2 0.526521 1.111998 0.934108 11.00000 -1.20000 H2B 2 0.471348 0.921970 0.878707 11.00000 -1.20000 AFIX 0 C3 1 0.108282 1.132180 0.783791 11.00000 0.02399 0.01912 = 0.02234 0.00851 0.00436 0.00972 AFIX 13 H3 2 0.056607 1.120391 0.697705 11.00000 -1.20000 AFIX 0 C4 1 0.299620 1.284599 0.842095 11.00000 0.02607 0.02174 = 0.03327 0.01006 0.00862 0.00761 AFIX 23 H4A 2 0.395230 1.273508 0.803287 11.00000 -1.20000 H4B 2 0.358504 1.297341 0.926947 11.00000 -1.20000 AFIX 0 C5 1 0.259093 1.434680 0.831294 11.00000 0.03696 0.02160 = 0.03659 0.01179 0.01055 0.00928 AFIX 23 H5A 2 0.383233 1.532657 0.872449 11.00000 -1.20000 H5B 2 0.211433 1.426158 0.746526 11.00000 -1.20000 AFIX 0 C6 1 0.105135 1.451359 0.885305 11.00000 0.04187 0.02418 = 0.03599 0.01121 0.01196 0.01750 AFIX 23 H6A 2 0.078805 1.547444 0.875529 11.00000 -1.20000 H6B 2 0.156179 1.467313 0.971301 11.00000 -1.20000 AFIX 0 C7 1 -0.086102 1.299662 0.824806 11.00000 0.03018 0.02825 = 0.03057 0.00865 0.00752 0.01646 AFIX 23 H7A 2 -0.141913 1.288324 0.739968 11.00000 -1.20000 H7B 2 -0.183510 1.310648 0.862088 11.00000 -1.20000 AFIX 0 C8 1 -0.049164 1.148271 0.835124 11.00000 0.02289 0.02402 = 0.02397 0.00710 0.00451 0.01020 AFIX 23 H8A 2 -0.005503 1.154859 0.919634 11.00000 -1.20000 H8B 2 -0.173603 1.051026 0.791935 11.00000 -1.20000 AFIX 0 C9 1 -0.213463 0.783551 0.616996 11.00000 0.02367 0.01756 = 0.02026 0.00329 0.00550 0.00882 C10 1 -0.350846 0.692721 0.657506 11.00000 0.02506 0.02033 = 0.01891 0.00317 0.00620 0.01050 C11 1 -0.551886 0.649247 0.605567 11.00000 0.02563 0.02987 = 0.02661 0.00479 0.00819 0.01200 AFIX 43 H11 2 -0.642624 0.584125 0.633299 11.00000 -1.20000 AFIX 0 C12 1 -0.617773 0.703016 0.512049 11.00000 0.02540 0.03966 = 0.02652 0.00300 0.00239 0.01660 AFIX 43 H12 2 -0.754981 0.675715 0.475748 11.00000 -1.20000 AFIX 0 C13 1 -0.484940 0.795893 0.471597 11.00000 0.03508 0.03471 = 0.02215 0.00810 0.00286 0.01846 AFIX 43 H13 2 -0.531201 0.833757 0.408462 11.00000 -1.20000 AFIX 0 C14 1 -0.283890 0.834650 0.522357 11.00000 0.03061 0.02367 = 0.02060 0.00639 0.00623 0.00924 AFIX 43 H14 2 -0.194157 0.896283 0.492327 11.00000 -1.20000 AFIX 0 N1 3 0.144700 0.984493 0.791422 11.00000 0.02173 0.01971 = 0.02275 0.00805 0.00226 0.00925 N2 3 -0.289971 0.643993 0.762790 11.00000 0.02197 0.02459 = 0.02483 0.00867 0.00884 0.00980 O1 4 0.071458 0.694398 0.703985 11.00000 0.02716 0.02213 = 0.03471 0.01118 0.01107 0.01339 O2 4 0.112066 0.875406 0.581754 11.00000 0.03249 0.03039 = 0.03111 0.01276 0.01758 0.01470 O3 4 -0.181275 0.752926 0.856447 11.00000 0.03541 0.03325 = 0.02193 0.00886 0.00400 0.00603 O4 4 -0.357319 0.500627 0.753337 11.00000 0.04391 0.02287 = 0.04333 0.01414 0.01283 0.01163 S1 5 0.045301 0.829697 0.672692 11.00000 0.02232 0.02157 = 0.02429 0.00852 0.00899 0.01066 HKLF 4 REM 2005src1222 in P-1 REM R1 = 0.0441 for 2738 Fo > 4sig(Fo) and 0.0599 for all 3402 data REM 191 parameters refined using 0 restraints END WGHT 0.0373 0.4826 REM Highest difference peak 0.299, deepest hole -0.379, 1-sigma level 0.061 Q1 1 0.0350 1.1433 0.8161 11.00000 0.05 0.30 Q2 1 0.1020 0.9175 0.7465 11.00000 0.05 0.25 Q3 1 -0.2734 0.7217 0.6330 11.00000 0.05 0.23 Q4 1 0.2197 1.2145 0.8190 11.00000 0.05 0.23 Q5 1 -0.3843 0.7840 0.4806 11.00000 0.05 0.23