TITL s92 in C2/c CELL 0.71073 18.1753 8.1029 16.5347 90.000 91.079 90.000 ZERR 8.00 0.0036 0.0016 0.0033 0.000 0.030 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O S UNIT 96 104 24 16 8 MERG 2 FMAP 2 PLAN 20 ACTA BOND L.S. 10 WGHT 0.056600 1.698300 EXTI 0.001454 FVAR 0.29268 N13 3 0.536551 0.262984 0.942458 11.00000 0.02712 0.02534 = 0.02917 0.00117 -0.00235 0.00136 C18 1 0.601072 0.346436 0.952432 11.00000 0.02763 0.03453 = 0.03744 -0.00271 -0.00156 -0.00056 C21 1 0.480962 0.490101 0.874496 11.00000 0.03984 0.02512 = 0.02637 -0.00144 0.00009 0.00427 C20 1 0.545505 0.574019 0.886064 11.00000 0.04642 0.02495 = 0.03502 -0.00003 0.00709 -0.00142 C19 1 0.607116 0.502266 0.924959 11.00000 0.03293 0.03515 = 0.04355 -0.00540 0.00610 -0.00536 C22 1 0.415441 0.563076 0.831451 11.00000 0.05453 0.02717 = 0.04342 0.00597 -0.01184 0.00687 H15 2 0.437532 0.078623 0.739930 11.00000 0.03019 H16 2 0.381011 -0.013571 0.621394 11.00000 0.04377 H13 2 0.268100 -0.105911 0.866022 11.00000 0.03662 H17 2 0.531172 0.165524 0.964932 11.00000 0.04769 H20 2 0.549014 0.687655 0.867489 11.00000 0.04841 H18 2 0.639771 0.289065 0.980537 11.00000 0.03911 H19 2 0.651920 0.560250 0.931515 11.00000 0.04232 H12 2 0.207986 -0.192799 0.747702 11.00000 0.05005 H11 2 0.207484 -0.179080 0.601161 11.00000 0.04532 H22C 2 0.428825 0.672362 0.811192 11.00000 0.04941 H10 2 0.274439 -0.121783 0.557616 11.00000 0.04837 H22B 2 0.372626 0.566647 0.868863 11.00000 0.05816 H22A 2 0.402994 0.498184 0.787350 11.00000 0.05339 MOLE 1 S11 5 0.402563 0.048660 0.905353 11.00000 0.02511 0.02457 = 0.01837 0.00006 -0.00290 0.00238 O12 4 0.472539 -0.037871 0.911228 11.00000 0.02751 0.02469 = 0.02959 0.00017 -0.00880 0.00439 N11 3 0.255457 -0.160695 0.600116 11.00000 0.03283 0.05509 = 0.02525 -0.00254 -0.00283 -0.01607 C14 1 0.357017 -0.010580 0.815505 11.00000 0.02022 0.02291 = 0.01961 0.00100 -0.00138 0.00225 N12 3 0.412236 0.242360 0.893837 11.00000 0.02825 0.02373 = 0.03073 -0.00271 -0.00645 0.00458 O11 4 0.353155 0.014466 0.970692 11.00000 0.03856 0.04320 = 0.01948 0.00091 0.00287 -0.00133 C15 1 0.390898 0.016965 0.741989 11.00000 0.01938 0.03064 = 0.02329 0.00111 -0.00026 -0.00379 C16 1 0.356917 -0.033060 0.670813 11.00000 0.02312 0.03259 = 0.01943 0.00084 0.00257 -0.00126 C17 1 0.475870 0.324546 0.904027 11.00000 0.02874 0.02486 = 0.01958 -0.00350 -0.00020 0.00471 C12 1 0.255465 -0.139936 0.746185 11.00000 0.02393 0.03777 = 0.02893 0.00168 0.00082 -0.01022 C13 1 0.289631 -0.089799 0.817232 11.00000 0.02579 0.03155 = 0.02183 0.00343 0.00313 -0.00207 C11 1 0.288260 -0.110764 0.671445 11.00000 0.02487 0.02800 = 0.02316 -0.00139 -0.00255 -0.00295 HKLF 4 REM s92 in C2/c REM R1 = 0.0374 for 2341 Fo > 4sig(Fo) and 0.0471 for all 2764 data REM 216 parameters refined using 0 restraints END WGHT 0.0574 1.6474 REM Highest difference peak 0.261, deepest hole -0.398, 1-sigma level 0.052 Q1 1 0.4037 -0.1415 0.9057 11.00000 0.05 0.26 Q2 1 0.3738 -0.0048 0.8410 11.00000 0.05 0.25 Q3 1 0.4739 0.1399 0.8995 11.00000 0.05 0.24 Q4 1 0.4779 0.4140 0.8809 11.00000 0.05 0.23 Q5 1 0.3354 -0.0530 0.8174 11.00000 0.05 0.22 Q6 1 0.2379 -0.0551 0.6007 11.00000 0.05 0.21 Q7 1 0.3515 0.1112 0.9690 11.00000 0.05 0.21 Q8 1 0.2748 -0.1319 0.7241 11.00000 0.05 0.18 Q9 1 0.6100 0.4083 0.9190 11.00000 0.05 0.18 Q10 1 0.5186 0.5014 0.8649 11.00000 0.05 0.18 Q11 1 0.4376 0.2529 0.8814 11.00000 0.05 0.18 Q12 1 0.2539 0.0565 0.7452 11.00000 0.05 0.17 Q13 1 0.2763 -0.1735 0.8810 11.00000 0.05 0.17 Q14 1 0.3371 -0.0402 0.9033 11.00000 0.05 0.17 Q15 1 0.4839 0.0860 1.0178 11.00000 0.05 0.17 Q16 1 0.3737 0.0090 0.7837 11.00000 0.05 0.15 Q17 1 0.3681 -0.0147 0.7023 11.00000 0.05 0.15 Q18 1 0.5838 0.5252 0.9051 11.00000 0.05 0.15 Q19 1 0.4179 -0.1057 0.9567 11.00000 0.05 0.14 Q20 1 0.4524 0.0046 0.7388 11.00000 0.05 0.14