TITL s92 in C2/c CELL 0.71073 18.9310 9.4130 14.7006 90.000 115.957 90.000 ZERR 8.00 0.0038 0.0019 0.0029 0.000 0.030 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O S UNIT 96 96 16 16 8 MERG 2 FMAP 2 PLAN 20 ACTA BOND L.S. 10 WGHT 0.059300 EXTI 0.001392 FVAR 0.12470 H15 2 0.256973 0.741416 -0.148993 11.00000 0.02998 H22B 2 0.586972 0.755816 0.229871 11.00000 0.05566 H20 2 0.557600 0.414423 0.161819 11.00000 0.03751 H13 2 0.440263 0.990525 -0.108118 11.00000 0.03423 H18 2 0.314307 0.418153 0.015987 11.00000 0.04555 H17 2 0.330602 0.659380 0.032367 11.00000 0.06258 H12 2 0.420474 0.943143 -0.274853 11.00000 0.03512 H11 2 0.316861 0.790308 -0.372821 11.00000 0.04725 H22C 2 0.592678 0.742134 0.125309 11.00000 0.04817 H19 2 0.436909 0.283911 0.085030 11.00000 0.04819 H16 2 0.242500 0.687185 -0.310467 11.00000 0.03139 H22A 2 0.631020 0.626971 0.207559 11.00000 0.07789 MOLE 1 S11 5 0.366359 0.915743 0.008732 11.00000 0.02957 0.02336 = 0.02894 -0.00202 0.01526 -0.00387 O11 4 0.386808 1.064029 0.022565 11.00000 0.04419 0.02097 = 0.03966 -0.00670 0.02246 -0.00774 O12 4 0.296210 0.876166 0.019053 11.00000 0.03186 0.03413 = 0.04096 -0.00529 0.02332 -0.00676 N12 3 0.442397 0.828490 0.082160 11.00000 0.02850 0.02608 = 0.02578 0.00065 0.00978 -0.00498 N13 3 0.372580 0.608147 0.049632 11.00000 0.03141 0.02753 = 0.03852 0.00126 0.01563 -0.00560 C13 1 0.400471 0.927931 -0.152099 11.00000 0.02921 0.02770 = 0.02926 0.00106 0.01285 -0.00206 C17 1 0.439973 0.685551 0.086830 11.00000 0.02788 0.02613 = 0.02467 0.00029 0.01417 -0.00561 C21 1 0.511730 0.608734 0.132820 11.00000 0.03012 0.03253 = 0.02455 0.00110 0.01197 -0.00392 C14 1 0.350755 0.870008 -0.115488 11.00000 0.02373 0.02360 = 0.02465 0.00166 0.01000 0.00199 C12 1 0.388024 0.897536 -0.249937 11.00000 0.03664 0.04088 = 0.03674 0.00501 0.02098 -0.00049 C15 1 0.290833 0.778043 -0.173949 11.00000 0.02469 0.03170 = 0.03408 -0.00295 0.01246 -0.00307 C20 1 0.508938 0.463751 0.131253 11.00000 0.03848 0.03281 = 0.03735 0.00534 0.01855 0.00398 C18 1 0.370311 0.463552 0.048034 11.00000 0.04307 0.02478 = 0.05287 0.00094 0.02025 -0.01015 C22 1 0.586705 0.689037 0.177629 11.00000 0.03385 0.04053 = 0.04552 0.00442 0.00919 -0.00317 C11 1 0.327505 0.808079 -0.309039 11.00000 0.03628 0.04808 = 0.02543 -0.00135 0.01265 0.00873 C19 1 0.437792 0.388960 0.087589 11.00000 0.04938 0.02485 = 0.05031 0.00131 0.02334 -0.00440 C16 1 0.280137 0.746625 -0.271769 11.00000 0.02797 0.03664 = 0.03590 -0.01131 0.00834 -0.00195 HKLF 4 REM s92 in C2/c REM R1 = 0.0481 for 1589 Fo > 4sig(Fo) and 0.0976 for all 2539 data REM 203 parameters refined using 0 restraints END WGHT 0.0596 0.0000 REM Highest difference peak 0.303, deepest hole -0.371, 1-sigma level 0.064 Q1 1 0.3811 0.5787 -0.0304 11.00000 0.05 0.30 Q2 1 0.6770 0.6447 0.3221 11.00000 0.05 0.27 Q3 1 0.4359 1.0079 0.0841 11.00000 0.05 0.27 Q4 1 0.4033 0.4245 -0.0310 11.00000 0.05 0.26 Q5 1 0.4916 0.9719 -0.1219 11.00000 0.05 0.26 Q6 1 0.3907 0.2052 0.0736 11.00000 0.05 0.26 Q7 1 0.3616 0.2369 0.0053 11.00000 0.05 0.25 Q8 1 0.4921 0.2832 0.1416 11.00000 0.05 0.23 Q9 1 0.2861 0.5984 0.0758 11.00000 0.05 0.22 Q10 1 0.5892 0.8207 0.1553 11.00000 0.05 0.22 Q11 1 0.3584 1.1274 0.0844 11.00000 0.05 0.22 Q12 1 0.2925 0.4734 0.0618 11.00000 0.05 0.21 Q13 1 0.3407 0.8990 -0.2854 11.00000 0.05 0.21 Q14 1 0.3884 0.8976 -0.2081 11.00000 0.05 0.20 Q15 1 0.2968 0.7417 -0.4684 11.00000 0.05 0.20 Q16 1 0.1782 0.6603 -0.3675 11.00000 0.05 0.20 Q17 1 0.5512 0.5862 0.0616 11.00000 0.05 0.20 Q18 1 0.2831 0.8201 -0.0411 11.00000 0.05 0.20 Q19 1 0.2595 0.7173 -0.1058 11.00000 0.05 0.19 Q20 1 0.2919 0.6185 -0.0957 11.00000 0.05 0.19