TITL 2009src0359 in P2(1)/c CELL 0.71073 13.2510 8.7390 17.9308 90.000 110.145 90.000 ZERR 4.00 0.0002 0.0002 0.0004 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N CL IR UNIT 72 116 8 8 4 MERG 2 OMIT -3.00 55.00 OMIT -2 0 2 OMIT 2 0 0 SHEL 7 0.77 FMAP 2 size 0.2 0.12 0.06 PLAN 5 ACTA BOND $H L.S. 18 TEMP -153.00 WGHT 0.001000 1.442800 FVAR 0.28493 CL1 4 0.308853 1.030643 0.810013 11.00000 0.02352 0.01828 = 0.04843 0.01275 0.00616 0.00066 CL2 4 0.204804 0.891675 0.937655 11.00000 0.01667 0.02605 = 0.02632 -0.00713 0.00286 0.00585 IR1 5 0.294994 0.773717 0.855843 11.00000 0.01120 0.01160 = 0.01919 0.00107 0.00299 0.00152 MOLE 1 C1 1 0.155037 0.735624 0.763726 11.00000 0.01740 0.01583 = 0.02121 0.00023 0.00312 0.00653 C2 1 -0.009191 0.644346 0.689393 11.00000 0.02166 0.03032 = 0.02555 -0.01225 -0.00631 0.00368 AFIX 43 H2 2 -0.078942 0.600871 0.675666 11.00000 -1.20000 AFIX 0 C3 1 0.038239 0.692807 0.639601 11.00000 0.02947 0.05018 = 0.01761 -0.00825 -0.00481 0.00905 AFIX 43 H3 2 0.009184 0.688401 0.583256 11.00000 -1.20000 AFIX 0 C4 1 0.215091 0.805861 0.649116 11.00000 0.04006 0.06726 = 0.02880 0.01848 0.01491 0.01360 AFIX 137 H4A 2 0.275817 0.854645 0.690003 11.00000 -1.50000 H4B 2 0.180060 0.880360 0.607366 11.00000 -1.50000 H4C 2 0.241161 0.719339 0.626056 11.00000 -1.50000 AFIX 0 C5 1 0.038661 0.625481 0.835696 11.00000 0.01674 0.01855 = 0.03146 0.00162 0.00404 -0.00048 AFIX 23 H5A 2 0.103123 0.641730 0.883496 11.00000 -1.20000 H5B 2 0.020523 0.515224 0.832627 11.00000 -1.20000 AFIX 0 C6 1 -0.054030 0.716981 0.843463 11.00000 0.01716 0.02846 = 0.02535 -0.00055 0.00434 -0.00079 AFIX 23 H6A 2 -0.121570 0.683932 0.801917 11.00000 -1.20000 H6B 2 -0.043041 0.826653 0.834719 11.00000 -1.20000 AFIX 0 C7 1 -0.064750 0.697192 0.924706 11.00000 0.02301 0.06142 = 0.03069 0.00519 0.00954 -0.00266 AFIX 23 H7A 2 -0.072679 0.586997 0.934254 11.00000 -1.20000 H7B 2 0.001843 0.733893 0.966023 11.00000 -1.20000 AFIX 0 C8 1 -0.160158 0.783561 0.932351 11.00000 0.02594 0.07423 = 0.03188 0.00303 0.01573 0.00204 AFIX 137 H8A 2 -0.151475 0.893242 0.924899 11.00000 -1.50000 H8B 2 -0.164136 0.765971 0.985245 11.00000 -1.50000 H8C 2 -0.226431 0.747206 0.891840 11.00000 -1.50000 AFIX 0 N1 3 0.062835 0.669500 0.765327 11.00000 0.01648 0.01803 = 0.02117 -0.00440 -0.00005 0.00191 N2 3 0.138034 0.751138 0.684726 11.00000 0.02404 0.04047 = 0.01808 0.00234 0.00251 0.00694 MOLE 2 C11 1 0.357856 0.555424 0.839042 11.00000 0.01521 0.01351 = 0.02517 0.00032 0.00298 0.00513 C12 1 0.346677 0.560014 0.915889 11.00000 0.01435 0.01207 = 0.02901 0.00666 0.00455 0.00518 C13 1 0.422490 0.674564 0.963173 11.00000 0.01161 0.01648 = 0.02010 0.00296 0.00136 0.00604 C14 1 0.472783 0.744523 0.914504 11.00000 0.00997 0.01496 = 0.02806 0.00128 0.00317 0.00655 C15 1 0.432613 0.672773 0.836415 11.00000 0.01874 0.01497 = 0.02889 0.00015 0.00955 0.00540 C16 1 0.304104 0.443170 0.773997 11.00000 0.03111 0.02021 = 0.03708 -0.00749 0.00220 0.00273 AFIX 137 H16A 2 0.300328 0.486539 0.722702 11.00000 -1.50000 H16B 2 0.231272 0.421829 0.773504 11.00000 -1.50000 H16C 2 0.345653 0.347928 0.783361 11.00000 -1.50000 AFIX 0 C17 1 0.284718 0.450196 0.947756 11.00000 0.02211 0.02593 = 0.05099 0.01756 0.01306 0.00378 AFIX 137 H17A 2 0.226432 0.404832 0.903545 11.00000 -1.50000 H17B 2 0.254376 0.504784 0.982884 11.00000 -1.50000 H17C 2 0.332820 0.369140 0.977684 11.00000 -1.50000 AFIX 0 C18 1 0.439004 0.708208 1.048738 11.00000 0.02372 0.02788 = 0.02632 0.00229 0.00631 0.00753 AFIX 137 H18A 2 0.502916 0.772521 1.071205 11.00000 -1.50000 H18B 2 0.448914 0.612017 1.078501 11.00000 -1.50000 H18C 2 0.375955 0.762032 1.052326 11.00000 -1.50000 AFIX 0 C19 1 0.554322 0.871010 0.935881 11.00000 0.01628 0.01874 = 0.04154 -0.00071 0.00695 0.00204 AFIX 137 H19A 2 0.570326 0.899763 0.991602 11.00000 -1.50000 H19B 2 0.525582 0.959845 0.901827 11.00000 -1.50000 H19C 2 0.620317 0.836043 0.928179 11.00000 -1.50000 AFIX 0 C20 1 0.477779 0.701378 0.771736 11.00000 0.03145 0.03595 = 0.02978 -0.00090 0.01538 0.00815 AFIX 137 H20A 2 0.550205 0.657760 0.786970 11.00000 -1.50000 H20B 2 0.481203 0.811828 0.763457 11.00000 -1.50000 H20C 2 0.431478 0.653260 0.722466 11.00000 -1.50000 HKLF 4 REM 2009src0359 in P2(1)/c REM R1 = 0.0239 for 3984 Fo > 4sig(Fo) and 0.0298 for all 4469 data REM 215 parameters refined using 0 restraints END WGHT 0.0000 1.4411 REM Highest difference peak 0.833, deepest hole -1.040, 1-sigma level 0.131 Q1 1 0.1168 0.7247 0.9292 11.00000 0.05 0.83 Q2 1 0.2778 1.0159 0.9012 11.00000 0.05 0.65 Q3 1 0.1142 0.4284 0.9183 11.00000 0.05 0.55 Q4 1 0.1939 0.7873 0.8005 11.00000 0.05 0.55 Q5 1 0.3040 0.9374 0.7155 11.00000 0.05 0.52