TITL 2008src0405r in P2(1)/c CELL 0.71073 27.4599 5.6654 11.4275 90.000 92.250 90.000 ZERR 4.00 0.0012 0.0002 0.0005 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O F UNIT 84 80 8 12 4 MERG 2 OMIT -3.00 55.00 FREE C14 F1 FREE C18 F1' FMAP 2 PLAN 20 SIZE 0.03 0.20 0.60 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.064100 0.557900 FVAR 0.64020 H1N 2 -0.092516 0.179251 0.558909 11.00000 0.04027 H2N 2 -0.041840 0.045856 0.558009 11.00000 0.03412 MOLE 1 C7 1 0.400842 0.753630 1.209752 11.00000 0.01685 0.02094 = 0.02405 0.00064 0.00295 0.00390 C8 1 0.404499 0.568013 1.290227 11.00000 0.02201 0.02024 = 0.02748 0.00013 0.00396 0.00159 AFIX 43 H8 2 0.384053 0.433720 1.280037 11.00000 -1.20000 AFIX 0 C9 1 0.437515 0.577893 1.384332 11.00000 0.02916 0.02385 = 0.02306 0.00298 0.00378 0.00685 AFIX 43 H9 2 0.439201 0.452035 1.439275 11.00000 -1.20000 AFIX 0 C10 1 0.468218 0.770677 1.398995 11.00000 0.02452 0.03230 = 0.02151 -0.00478 -0.00136 0.00792 AFIX 43 H10 2 0.490957 0.776880 1.463753 11.00000 -1.20000 AFIX 0 C11 1 0.465660 0.953695 1.319212 11.00000 0.02239 0.02341 = 0.02711 -0.00311 0.00220 0.00086 AFIX 43 H11 2 0.487090 1.084616 1.328343 11.00000 -1.20000 AFIX 0 C12 1 0.431792 0.946929 1.225495 11.00000 0.01975 0.02191 = 0.02248 0.00200 0.00271 0.00183 AFIX 43 H12 2 0.429748 1.074977 1.171851 11.00000 -1.20000 AFIX 0 C13 1 0.364262 0.741736 1.110412 11.00000 0.01763 0.01791 = 0.02419 0.00433 0.00419 -0.00215 C14 1 0.329599 0.916901 1.087877 11.00000 0.02376 0.01595 = 0.02533 -0.00277 0.00452 -0.00049 AFIX 43 H14 2 0.330593 1.054404 1.135492 11.00000 -1.20000 AFIX 0 PART 1 F1 5 0.328402 1.109834 1.161907 10.50000 0.03403 0.02478 = 0.03229 -0.00522 0.00192 0.00127 PART 0 C15 1 0.293870 0.900972 0.999897 11.00000 0.01792 0.02276 = 0.02876 0.00669 0.00313 0.00155 AFIX 43 H15 2 0.270990 1.025312 0.988093 11.00000 -1.20000 AFIX 0 C16 1 0.291500 0.701432 0.928361 11.00000 0.01716 0.02285 = 0.02199 0.00516 0.00255 -0.00429 C17 1 0.326619 0.526246 0.946280 11.00000 0.02284 0.01904 = 0.02576 0.00086 0.00338 -0.00226 AFIX 43 H17 2 0.326467 0.390767 0.897280 11.00000 -1.20000 AFIX 0 C18 1 0.361497 0.550193 1.035152 11.00000 0.01652 0.01952 = 0.02893 0.00372 0.00167 0.00369 AFIX 43 H18 2 0.385045 0.428370 1.045519 11.00000 -1.20000 AFIX 0 PART 1 F1' 5 0.396571 0.377434 1.043633 10.50000 0.02397 0.01877 = 0.03434 0.00030 -0.00158 0.00795 PART 0 C19 1 0.251097 0.670180 0.834709 11.00000 0.01693 0.02576 = 0.02809 0.00038 0.00416 0.00052 AFIX 13 H19 2 0.261090 0.537857 0.782942 11.00000 -1.20000 AFIX 0 C20 1 0.242845 0.885092 0.757119 11.00000 0.02329 0.03878 = 0.03082 0.00642 0.00293 0.00223 AFIX 137 H20A 2 0.229233 1.013471 0.803115 11.00000 -1.50000 H20B 2 0.220034 0.844944 0.692051 11.00000 -1.50000 H20C 2 0.273939 0.935608 0.726098 11.00000 -1.50000 AFIX 0 C21 1 0.204458 0.592083 0.892903 11.00000 0.01940 0.02229 = 0.02248 -0.00424 -0.00083 -0.00257 O2 4 0.211756 0.401940 0.958340 11.00000 0.02061 0.02882 = 0.03833 0.00804 0.00778 -0.00139 AFIX 147 H2 2 0.186622 0.373384 0.995474 11.00000 -1.50000 AFIX 0 O3 4 0.165469 0.691773 0.880616 11.00000 0.01920 0.03156 = 0.03996 0.00194 0.00545 0.00506 MOLE 2 C1 1 -0.071382 0.499343 0.406725 11.00000 0.01699 0.01868 = 0.01997 -0.00385 0.00001 -0.00089 C2 1 -0.053824 0.623564 0.312457 11.00000 0.01823 0.02329 = 0.02155 -0.00379 0.00300 0.00148 AFIX 43 H2 2 -0.024425 0.576336 0.278086 11.00000 -1.20000 AFIX 0 C3 1 -0.079553 0.816859 0.269023 11.00000 0.02247 0.02842 = 0.02113 0.00506 0.00144 0.00006 AFIX 43 H3 2 -0.068337 0.902795 0.203971 11.00000 -1.20000 AFIX 0 C4 1 -0.121716 0.882239 0.321887 11.00000 0.02231 0.02342 = 0.02687 0.00291 -0.00185 0.00297 AFIX 43 H4 2 -0.139255 1.015091 0.291959 11.00000 -1.20000 AFIX 0 C5 1 -0.114258 0.577791 0.453880 11.00000 0.01656 0.02309 = 0.02181 -0.00013 0.00072 -0.00141 AFIX 43 H5 2 -0.126662 0.493168 0.518008 11.00000 -1.20000 AFIX 0 C6 1 -0.042413 0.293100 0.452727 11.00000 0.01807 0.02045 = 0.01950 -0.00331 0.00234 0.00036 N1 3 -0.139095 0.766496 0.413800 11.00000 0.02129 0.02322 = 0.02629 -0.00132 0.00289 0.00303 N2 3 -0.060590 0.160303 0.537346 11.00000 0.01760 0.02344 = 0.02791 0.00409 0.00501 0.00398 O1 4 -0.001994 0.253179 0.412618 11.00000 0.01799 0.02464 = 0.02776 0.00040 0.00476 0.00372 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2008src0405r in P2(1)/c REM R1 = 0.0543 for 2535 Fo > 4sig(Fo) and 0.1033 for all 3958 data REM 263 parameters refined using 0 restraints END WGHT 0.0639 0.5765 REM Highest difference peak 0.268, deepest hole -0.330, 1-sigma level 0.064 Q1 1 0.2374 0.7854 0.8770 11.00000 0.05 0.27 Q2 1 0.3297 0.4701 1.2990 11.00000 0.05 0.23 Q3 1 0.4500 1.2335 1.1398 11.00000 0.05 0.23 Q4 1 -0.0202 0.4888 0.2789 11.00000 0.05 0.23 Q5 1 -0.0975 0.5208 0.5966 11.00000 0.05 0.22 Q6 1 -0.1212 0.9778 0.4814 11.00000 0.05 0.22 Q7 1 0.2409 1.0966 0.8266 11.00000 0.05 0.21 Q8 1 0.2719 1.1112 1.0077 11.00000 0.05 0.20 Q9 1 0.3105 0.2117 0.7816 11.00000 0.05 0.20 Q10 1 -0.1195 0.7228 0.2456 11.00000 0.05 0.20 Q11 1 0.3264 0.1801 0.8780 11.00000 0.05 0.20 Q12 1 0.3641 0.2889 1.3335 11.00000 0.05 0.19 Q13 1 0.3263 0.4935 0.9093 11.00000 0.05 0.19 Q14 1 0.1601 0.8379 0.8650 11.00000 0.05 0.19 Q15 1 0.4424 0.2894 1.0224 11.00000 0.05 0.19 Q16 1 0.2750 1.1823 0.7374 11.00000 0.05 0.19 Q17 1 -0.0025 0.0967 0.4110 11.00000 0.05 0.19 Q18 1 0.3916 0.1601 1.0396 11.00000 0.05 0.19 Q19 1 0.4367 0.3559 1.3416 11.00000 0.05 0.19 Q20 1 0.4398 0.3722 1.4439 11.00000 0.05 0.19