TITL s92 in P2(1)/n CELL 0.71073 5.5166 8.7652 20.6952 90.000 96.246 90.000 ZERR 4.00 0.0011 0.0018 0.0041 0.000 0.030 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 36 32 8 8 8 MERG 2 FMAP 2 PLAN 20 ACTA BOND L.S. 10 WGHT 0.054700 EXTI 0.001741 FVAR 0.32111 H15 2 0.048489 0.902177 0.174220 11.00000 0.03151 H13 2 0.563301 0.583771 0.141877 11.00000 0.03328 H12 2 0.783627 0.664991 0.241249 11.00000 0.03242 H19 2 0.395727 1.004361 -0.122346 11.00000 0.04478 H11 2 0.635189 0.860239 0.302895 11.00000 0.03259 H17 2 0.590691 0.585085 -0.046245 11.00000 0.03855 H18 2 0.678073 0.776243 -0.125258 11.00000 0.02556 H16 2 0.289907 0.968706 0.264581 11.00000 0.03152 MOLE 1 S11 5 0.100147 0.657520 0.082561 11.00000 0.02246 0.02024 = 0.01808 0.00062 0.00298 0.00211 S12 5 0.206711 0.889904 -0.036638 11.00000 0.02803 0.02123 = 0.02879 0.00469 0.00590 0.00601 O11 4 0.012284 0.515077 0.105411 11.00000 0.03057 0.02269 = 0.02473 0.00141 0.00305 -0.00487 O12 4 -0.076973 0.772198 0.060741 11.00000 0.02368 0.03038 = 0.02297 0.00265 0.00232 0.00789 C14 1 0.289060 0.735272 0.149419 11.00000 0.02287 0.01776 = 0.01853 0.00128 0.00709 -0.00313 N13 3 0.511039 0.681969 -0.052205 11.00000 0.02699 0.01950 = 0.01899 -0.00009 0.00421 0.00308 C13 1 0.512580 0.667026 0.168789 11.00000 0.02439 0.01837 = 0.02472 -0.00147 0.00529 0.00051 C19 1 0.405714 0.912710 -0.095080 11.00000 0.02705 0.02563 = 0.02517 0.00636 0.00373 -0.00073 C15 1 0.202148 0.852099 0.185416 11.00000 0.02407 0.02704 = 0.02836 -0.00461 0.00787 0.00267 C18 1 0.552945 0.792164 -0.097072 11.00000 0.02638 0.02914 = 0.02191 0.00297 0.00487 -0.00274 C11 1 0.557905 0.828521 0.262985 11.00000 0.03016 0.03516 = 0.02637 -0.00902 0.00177 -0.00811 C17 1 0.333976 0.713938 -0.015077 11.00000 0.02165 0.02073 = 0.01694 -0.00119 0.00080 0.00084 N12 3 0.280072 0.614722 0.030146 11.00000 0.02689 0.02052 = 0.01804 0.00129 0.00383 0.00477 C12 1 0.645933 0.714530 0.225875 11.00000 0.02235 0.02994 = 0.03034 -0.00153 0.00019 0.00166 C16 1 0.337825 0.897761 0.242190 11.00000 0.03225 0.03124 = 0.03399 -0.01663 0.00904 -0.00013 HKLF 4 REM s92 in P2(1)/n REM R1 = 0.0440 for 1466 Fo > 4sig(Fo) and 0.0711 for all 1988 data REM 169 parameters refined using 0 restraints END WGHT 0.0546 0.0000 REM Highest difference peak 0.336, deepest hole -0.524, 1-sigma level 0.084 Q1 1 0.3785 0.9715 -0.0119 11.00000 0.05 0.34 Q2 1 -0.2064 0.5580 0.0393 11.00000 0.05 0.33 Q3 1 0.9691 0.6955 -0.1008 11.00000 0.05 0.32 Q4 1 0.2197 0.7592 -0.0370 11.00000 0.05 0.30 Q5 1 0.2803 0.5431 0.0451 11.00000 0.05 0.29 Q6 1 0.1813 0.9397 0.2851 11.00000 0.05 0.28 Q7 1 0.0462 0.9607 -0.0458 11.00000 0.05 0.28 Q8 1 0.9031 0.6997 0.2282 11.00000 0.05 0.28 Q9 1 0.5566 0.7513 -0.0805 11.00000 0.05 0.27 Q10 1 0.4269 0.7202 0.0450 11.00000 0.05 0.27 Q11 1 0.3827 0.8327 -0.0242 11.00000 0.05 0.26 Q12 1 0.8375 0.6073 0.2503 11.00000 0.05 0.26 Q13 1 0.2972 1.0691 0.2627 11.00000 0.05 0.26 Q14 1 0.2207 0.5259 0.1254 11.00000 0.05 0.26 Q15 1 0.4164 0.4825 -0.0243 11.00000 0.05 0.25 Q16 1 0.5273 0.8787 -0.0832 11.00000 0.05 0.25 Q17 1 0.4185 0.7966 0.0909 11.00000 0.05 0.24 Q18 1 0.6715 0.8220 -0.0907 11.00000 0.05 0.24 Q19 1 0.2286 0.6549 0.0531 11.00000 0.05 0.24 Q20 1 0.3937 0.6654 0.0425 11.00000 0.05 0.24