TITL 2008src1283 in P2(1) CELL 0.71073 8.2919 5.9109 12.4020 90.000 96.272 90.000 ZERR 2.00 0.0003 0.0002 0.0005 0.000 0.002 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O UNIT 28 30 6 4 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.11 0.18 0.46 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.042000 0.138100 EXTI 0.073424 FVAR 1.54571 MOLE 1 C2 1 0.719009 0.601982 1.232528 11.00000 0.02844 0.02335 = 0.02023 -0.00320 0.00226 0.00107 AFIX 43 H2 2 0.745882 0.739147 1.270197 11.00000 -1.20000 AFIX 0 C3 1 0.637156 0.439134 1.284553 11.00000 0.02222 0.02913 = 0.02039 -0.00067 0.00371 0.00257 AFIX 43 H3 2 0.607298 0.463129 1.355469 11.00000 -1.20000 AFIX 0 C4 1 0.600111 0.238450 1.229015 11.00000 0.02146 0.02871 = 0.02561 0.00514 0.00384 -0.00161 AFIX 43 H4 2 0.544364 0.121312 1.262068 11.00000 -1.20000 AFIX 0 C5 1 0.644551 0.209106 1.125238 11.00000 0.02121 0.02160 = 0.02499 -0.00149 0.00467 -0.00251 AFIX 43 H5 2 0.619535 0.072784 1.086400 11.00000 -1.20000 AFIX 0 C6 1 0.727473 0.385661 1.078785 11.00000 0.01341 0.01693 = 0.01922 0.00239 0.00097 0.00113 C8 1 0.695052 0.210924 0.897442 11.00000 0.02022 0.01688 = 0.02392 -0.00266 0.00346 -0.00519 AFIX 23 H8A 2 0.589880 0.280347 0.869965 11.00000 -1.20000 H8B 2 0.672466 0.066518 0.933342 11.00000 -1.20000 AFIX 0 C9 1 0.792531 0.164061 0.802861 11.00000 0.02332 0.01749 = 0.02444 -0.00194 0.00336 -0.00231 AFIX 23 H9A 2 0.890322 0.075048 0.828674 11.00000 -1.20000 H9B 2 0.726246 0.073330 0.747408 11.00000 -1.20000 AFIX 0 C11 1 0.939047 0.515054 0.834772 11.00000 0.01805 0.02084 = 0.01741 0.00116 -0.00031 -0.00265 AFIX 23 H11A 2 0.970977 0.657158 0.800569 11.00000 -1.20000 H11B 2 1.039124 0.432517 0.862109 11.00000 -1.20000 AFIX 0 C12 1 0.842329 0.569762 0.928531 11.00000 0.02057 0.01569 = 0.02044 -0.00095 0.00239 -0.00426 AFIX 23 H12A 2 0.911565 0.655264 0.984522 11.00000 -1.20000 H12B 2 0.748797 0.666612 0.902270 11.00000 -1.20000 AFIX 0 C13 1 0.746258 0.456196 0.665953 11.00000 0.01729 0.02096 = 0.01810 -0.00542 0.00253 0.00150 C14 1 0.790742 0.667209 0.612610 11.00000 0.01672 0.02395 = 0.01611 -0.00356 0.00085 0.00047 C15 1 0.699064 0.790015 0.535974 11.00000 0.02328 0.02543 = 0.01918 -0.00341 0.00000 0.00558 AFIX 43 H15 2 0.589209 0.762169 0.508945 11.00000 -1.20000 AFIX 0 C16 1 0.798830 0.967755 0.504069 11.00000 0.03225 0.02590 = 0.01758 0.00298 0.00333 0.00545 AFIX 43 H16 2 0.768819 1.082474 0.452074 11.00000 -1.20000 AFIX 0 C17 1 0.944966 0.941127 0.562432 11.00000 0.03089 0.02331 = 0.01918 0.00439 0.00398 -0.00114 AFIX 43 H17 2 1.035976 1.036528 0.557170 11.00000 -1.20000 AFIX 0 N1 3 0.763482 0.579505 1.131683 11.00000 0.02359 0.01961 = 0.01966 -0.00136 0.00231 -0.00029 N7 3 0.783454 0.363409 0.976826 11.00000 0.01828 0.01738 = 0.01694 -0.00240 0.00215 -0.00257 N10 3 0.841549 0.375881 0.753975 11.00000 0.02056 0.01748 = 0.01814 -0.00034 0.00020 -0.00251 O18 4 0.944388 0.758233 0.630197 11.00000 0.01901 0.02382 = 0.01977 0.00195 -0.00012 -0.00201 O19 4 0.622808 0.356547 0.626449 11.00000 0.02023 0.02693 = 0.02879 -0.00487 -0.00263 -0.00360 HKLF 4 REM 2008src1283 in P2(1) REM R1 = 0.0357 for 1356 Fo > 4sig(Fo) and 0.0435 for all 1522 data REM 173 parameters refined using 1 restraints END WGHT 0.0420 0.1381 REM Highest difference peak 0.174, deepest hole -0.186, 1-sigma level 0.043 Q1 1 0.7266 0.3790 1.0169 11.00000 0.05 0.17 Q2 1 0.7435 0.8889 0.5211 11.00000 0.05 0.16 Q3 1 0.8399 0.6181 1.3210 11.00000 0.05 0.15 Q4 1 0.7166 0.6871 0.8661 11.00000 0.05 0.15 Q5 1 0.8364 0.2035 1.1158 11.00000 0.05 0.15 Q6 1 1.0433 1.0107 0.6024 11.00000 0.05 0.15 Q7 1 0.8385 0.9674 0.5601 11.00000 0.05 0.14 Q8 1 1.0605 0.3360 0.8656 11.00000 0.05 0.14 Q9 1 0.5579 0.4612 0.5383 11.00000 0.05 0.14 Q10 1 0.8039 0.4611 0.9546 11.00000 0.05 0.14