TITL resolve in P2(1)/c CELL 0.71073 11.3360 12.9960 11.3790 90.000 108.850 90.000 ZERR 8.00 0.0090 0.0030 0.0020 0.000 0.040 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O UNIT 72 80 24 MERG 2 FMAP 2 PLAN 25 SIZE 0.20 0.25 0.35 ACTA 55.00 BOND $H L.S. 10 TEMP -153.00 WGHT 0.046900 FVAR 10.03582 O6 3 0.694623 -0.029329 0.539054 11.00000 0.03114 0.02181 = 0.02846 -0.00078 0.01808 0.00108 O2 3 0.897424 -0.020907 0.833778 11.00000 0.04439 0.02357 = 0.04602 -0.00270 0.02830 0.00206 O3 3 0.804457 0.037527 0.961336 11.00000 0.03215 0.02255 = 0.03091 0.00161 0.01789 -0.00079 O5 3 0.598850 -0.089995 0.663610 11.00000 0.03501 0.02596 = 0.03477 0.00304 0.01870 -0.00292 O4 3 0.559470 0.391805 0.712230 11.00000 0.04777 0.02445 = 0.05208 -0.00141 0.03469 0.00285 AFIX 147 H4 2 0.517337 0.396996 0.760607 11.00000 -1.50000 AFIX 0 O1 3 0.979357 0.458421 0.825810 11.00000 0.05271 0.02596 = 0.05560 -0.00238 0.03806 -0.00531 AFIX 147 H1 2 1.015246 0.464005 0.772063 11.00000 -1.50000 AFIX 0 C15 1 0.627812 0.268398 0.602684 11.00000 0.02962 0.02221 = 0.04113 0.00300 0.02210 -0.00149 AFIX 43 H15 2 0.650916 0.321871 0.557530 11.00000 -1.20000 AFIX 0 C13 1 0.614034 0.089624 0.641935 11.00000 0.01727 0.02436 = 0.02483 -0.00060 0.00687 0.00083 C7 1 0.867561 0.051183 0.884355 11.00000 0.02118 0.02989 = 0.02432 0.00215 0.00969 0.00059 C14 1 0.646532 0.169273 0.578159 11.00000 0.02610 0.02237 = 0.03210 0.00130 0.01732 0.00167 AFIX 43 H14 2 0.682823 0.153967 0.515720 11.00000 -1.20000 AFIX 0 C4 1 0.894648 0.157882 0.868676 11.00000 0.01943 0.02183 = 0.02651 0.00000 0.00870 0.00168 C17 1 0.717153 -0.133618 0.510340 11.00000 0.03197 0.01713 = 0.03958 -0.00084 0.01650 0.00289 AFIX 23 H17A 2 0.638349 -0.173254 0.484361 11.00000 -1.20000 H17B 2 0.776239 -0.167519 0.583830 11.00000 -1.20000 AFIX 0 C6 1 0.894569 0.335729 0.921534 11.00000 0.03779 0.02558 = 0.04180 -0.00584 0.02647 -0.00266 AFIX 43 H6 2 0.874480 0.388444 0.969718 11.00000 -1.20000 AFIX 0 C2 1 0.979004 0.283432 0.766938 11.00000 0.02922 0.02673 = 0.03224 0.00057 0.01852 -0.00202 AFIX 43 H2 2 1.017721 0.300178 0.706792 11.00000 -1.20000 AFIX 0 C11 1 0.542873 0.214754 0.756417 11.00000 0.02979 0.02416 = 0.02841 -0.00107 0.01756 0.00038 AFIX 43 H11 2 0.506115 0.230827 0.818289 11.00000 -1.20000 AFIX 0 C18 1 0.770438 -0.128227 0.408200 11.00000 0.04082 0.03178 = 0.04636 -0.00598 0.02635 -0.00033 AFIX 137 H18A 2 0.712964 -0.091118 0.337884 11.00000 -1.50000 H18B 2 0.783305 -0.198046 0.382150 11.00000 -1.50000 H18C 2 0.850459 -0.091933 0.436683 11.00000 -1.50000 AFIX 0 C8 1 0.774294 -0.067027 0.980282 11.00000 0.03049 0.02471 = 0.03433 0.00579 0.01284 0.00042 AFIX 23 H8A 2 0.851327 -0.108100 1.014787 11.00000 -1.20000 H8B 2 0.723552 -0.098316 0.900674 11.00000 -1.20000 AFIX 0 C10 1 0.576042 0.292176 0.691705 11.00000 0.02458 0.02070 = 0.02787 -0.00235 0.00902 0.00092 C1 1 0.951283 0.359435 0.836392 11.00000 0.02667 0.02272 = 0.03959 0.00375 0.01564 -0.00031 C3 1 0.951567 0.184268 0.783379 11.00000 0.03064 0.02402 = 0.02941 -0.00051 0.01519 0.00025 AFIX 43 H3 2 0.972100 0.131969 0.734965 11.00000 -1.20000 AFIX 0 C9 1 0.703511 -0.064468 1.068091 11.00000 0.06611 0.03440 = 0.05019 0.00154 0.03802 -0.01054 AFIX 137 H9A 2 0.753668 -0.031102 1.145301 11.00000 -1.50000 H9B 2 0.683535 -0.134908 1.085961 11.00000 -1.50000 H9C 2 0.626146 -0.025689 1.031545 11.00000 -1.50000 AFIX 0 C12 1 0.562523 0.114677 0.732176 11.00000 0.02497 0.02689 = 0.02306 0.00117 0.01030 -0.00391 AFIX 43 H12 2 0.540303 0.061474 0.778307 11.00000 -1.20000 AFIX 0 C16 1 0.633911 -0.016813 0.617988 11.00000 0.02038 0.02816 = 0.02309 0.00046 0.00752 -0.00154 C5 1 0.866986 0.236308 0.937021 11.00000 0.02578 0.03057 = 0.02978 -0.00045 0.01641 -0.00059 AFIX 43 H5 2 0.827447 0.220163 0.996686 11.00000 -1.20000 HKLF 3 REM resolve in P2(1)/c REM R1 = 0.0456 for 1245 Fo > 4sig(Fo) and 0.0938 for all 2136 data REM 221 parameters refined using 0 restraints END WGHT 0.0457 0.0000 REM Highest difference peak 0.206, deepest hole -0.207, 1-sigma level 0.053 Q1 1 0.5802 0.2522 0.7404 11.00000 0.05 0.21 Q2 1 0.9374 0.3147 0.7891 11.00000 0.05 0.20 Q3 1 0.6784 -0.1605 0.5006 11.00000 0.05 0.19 Q4 1 0.8661 0.1931 0.8776 11.00000 0.05 0.19 Q5 1 0.7991 -0.0777 0.9993 11.00000 0.05 0.18 Q6 1 0.8208 -0.2245 0.4314 11.00000 0.05 0.18 Q7 1 0.7035 -0.0140 1.1228 11.00000 0.05 0.18 Q8 1 0.8191 0.0596 0.9798 11.00000 0.05 0.18 Q9 1 0.4453 0.4464 0.7328 11.00000 0.05 0.17 Q10 1 0.6584 -0.0964 0.5807 11.00000 0.05 0.17 Q11 1 0.6408 0.0620 0.6602 11.00000 0.05 0.17 Q12 1 0.8363 -0.0311 0.9216 11.00000 0.05 0.17 Q13 1 0.6040 0.1221 0.5965 11.00000 0.05 0.17 Q14 1 0.6026 -0.1690 0.6425 11.00000 0.05 0.17 Q15 1 0.6348 0.3477 0.5612 11.00000 0.05 0.17 Q16 1 0.9991 0.5502 0.8069 11.00000 0.05 0.16 Q17 1 0.4621 0.2387 0.8018 11.00000 0.05 0.16 Q18 1 0.8995 -0.2567 0.5803 11.00000 0.05 0.16 Q19 1 0.7965 0.4661 0.8890 11.00000 0.05 0.16 Q20 1 0.8813 -0.0553 0.7574 11.00000 0.05 0.16 Q21 1 0.4980 0.3029 0.7404 11.00000 0.05 0.16 Q22 1 0.5993 0.0255 0.7040 11.00000 0.05 0.15 Q23 1 0.8574 0.3014 0.9075 11.00000 0.05 0.15 Q24 1 0.6726 -0.0149 0.5073 11.00000 0.05 0.15 Q25 1 0.4630 0.4629 0.6248 11.00000 0.05 0.14