TITL s92 in P2(1)/n CELL 0.71073 12.1793 9.6098 13.3527 90.000 101.921 90.000 ZERR 4.00 0.0024 0.0019 0.0027 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 52 68 20 8 8 MERG 2 SHEL 7 0.84 FMAP 2 PLAN 20 ACTA BOND L.S. 10 WGHT 0.050800 0.535600 EXTI 0.004955 FVAR 0.46854 S12 5 1.001752 0.132900 0.846971 11.00000 0.03035 0.02168 = 0.05259 -0.00501 0.01971 0.00088 C17 1 0.896948 0.227086 0.888685 11.00000 0.02489 0.01907 = 0.01811 -0.00056 0.00677 0.00060 N13 3 0.920182 0.359106 0.903910 11.00000 0.03009 0.01891 = 0.03751 -0.00376 0.01629 -0.00355 N22 3 0.749344 -0.379116 0.881858 11.00000 0.03161 0.01306 = 0.03593 -0.00130 0.00862 -0.00249 C24 1 0.682701 -0.281221 0.899451 11.00000 0.02780 0.02475 = 0.02562 -0.00308 0.00369 -0.00063 C22 1 0.852189 -0.322653 0.856757 11.00000 0.02490 0.02757 = 0.03055 0.00137 0.00878 0.00186 C18 1 1.024803 0.387971 0.882959 11.00000 0.03211 0.02303 = 0.04511 -0.00131 0.01836 -0.00652 C19 1 1.080284 0.282390 0.852011 11.00000 0.02565 0.03037 = 0.04814 -0.00143 0.01712 -0.00243 C21 1 0.834924 -0.166088 0.864013 11.00000 0.03404 0.02579 = 0.03218 -0.00132 0.00932 -0.00553 C25 1 0.573869 -0.308024 0.927250 11.00000 0.03136 0.03552 = 0.05334 -0.00465 0.01555 -0.00563 H13 2 0.896236 0.149235 1.105844 11.00000 0.01395 H16 2 0.716370 0.511791 1.238507 11.00000 0.02846 H12 2 0.964120 0.226535 1.270386 11.00000 0.02351 H15 2 0.649404 0.440550 1.069885 11.00000 0.02145 H22A 2 0.860344 -0.351531 0.787776 11.00000 0.04085 H22B 2 0.914642 -0.350135 0.904102 11.00000 0.03089 H21A 2 0.828817 -0.118775 0.796844 11.00000 0.04063 H25A 2 0.550456 -0.395843 0.906498 11.00000 0.04874 H19 2 1.147589 0.278682 0.836089 11.00000 0.04039 H21B 2 0.890415 -0.123275 0.917706 11.00000 0.02649 H25B 2 0.531347 -0.227339 0.899727 11.00000 0.07112 H11 2 0.955559 0.403679 1.395244 11.00000 0.03526 H10 2 0.858353 0.496520 1.391628 11.00000 0.04209 H25C 2 0.582764 -0.298670 0.999614 11.00000 0.05249 H18 2 1.050911 0.476628 0.893258 11.00000 0.03710 H21N 2 0.692272 -0.088427 0.898366 11.00000 0.05546 H22 2 0.734873 -0.457732 0.882045 11.00000 0.03156 MOLE 1 S11 5 0.710384 0.225235 0.946744 11.00000 0.01982 0.01416 = 0.02197 -0.00017 0.00442 -0.00194 O11 4 0.631296 0.113747 0.955884 11.00000 0.02253 0.01932 = 0.02895 0.00091 0.00573 -0.00584 N12 3 0.805385 0.153356 0.902539 11.00000 0.02449 0.01488 = 0.02528 -0.00232 0.00882 -0.00136 O12 4 0.656536 0.344904 0.889811 11.00000 0.02484 0.01816 = 0.02319 0.00209 0.00171 0.00021 C13 1 0.859189 0.222035 1.131767 11.00000 0.01856 0.01618 = 0.02699 0.00104 0.00899 0.00191 C15 1 0.713823 0.394665 1.111869 11.00000 0.01452 0.02173 = 0.02542 0.00214 0.00536 0.00256 N21 3 0.723692 -0.156802 0.889518 11.00000 0.03285 0.01718 = 0.04138 -0.00169 0.01221 0.00068 C14 1 0.765813 0.285524 1.071572 11.00000 0.01666 0.01675 = 0.02086 0.00070 0.00648 -0.00244 C12 1 0.900090 0.267193 1.230400 11.00000 0.01843 0.02280 = 0.02360 0.00433 0.00335 0.00162 C11 1 0.848616 0.377424 1.271513 11.00000 0.02169 0.02576 = 0.02057 0.00068 0.00872 -0.00530 N11 3 0.888867 0.421150 1.370014 11.00000 0.02811 0.04303 = 0.02367 -0.00805 0.00261 0.00510 C16 1 0.753554 0.439211 1.210713 11.00000 0.01955 0.02332 = 0.02483 -0.00362 0.01030 0.00103 HKLF 4 REM s92 in P2(1)/n REM R1 = 0.0347 for 2267 Fo > 4sig(Fo) and 0.0436 for all 2697 data REM 268 parameters refined using 0 restraints END WGHT 0.0523 0.4918 REM Highest difference peak 0.257, deepest hole -0.336, 1-sigma level 0.052 Q1 1 0.9038 0.2855 0.8982 11.00000 0.05 0.26 Q2 1 0.8689 -0.2394 0.8539 11.00000 0.05 0.25 Q3 1 0.5799 -0.1859 0.8751 11.00000 0.05 0.23 Q4 1 0.8035 0.2556 1.0984 11.00000 0.05 0.22 Q5 1 0.5038 -0.2581 0.8730 11.00000 0.05 0.22 Q6 1 0.7091 0.3503 0.9379 11.00000 0.05 0.20 Q7 1 0.7603 0.3479 1.0879 11.00000 0.05 0.20 Q8 1 0.6532 0.1525 0.9545 11.00000 0.05 0.19 Q9 1 0.7705 -0.2575 0.8759 11.00000 0.05 0.19 Q10 1 1.0592 0.2157 0.8554 11.00000 0.05 0.19 Q11 1 0.6576 0.3045 0.8848 11.00000 0.05 0.18 Q12 1 0.8731 0.3182 1.2392 11.00000 0.05 0.18 Q13 1 1.0183 0.3166 0.8359 11.00000 0.05 0.17 Q14 1 0.9801 0.3722 0.9121 11.00000 0.05 0.17 Q15 1 0.6532 0.3865 0.8783 11.00000 0.05 0.16 Q16 1 0.8646 0.2286 1.1803 11.00000 0.05 0.16 Q17 1 1.0362 0.5242 0.8535 11.00000 0.05 0.16 Q18 1 0.8347 0.0569 0.8822 11.00000 0.05 0.16 Q19 1 0.8072 0.3990 1.2402 11.00000 0.05 0.15 Q20 1 1.1551 0.3045 0.7740 11.00000 0.05 0.15