TITL s92 in Pbca CELL 0.71073 7.230 15.594 19.618 90.00 90.00 90.00 ZERR 8.00 0.001 0.003 0.004 0.00 0.00 0.00 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N S CL UNIT 80 64 32 0 16 MERG 2 FMAP 2 PLAN 20 ACTA BOND $H L.S. 15 TEMP -153.00 WGHT 0.039200 FVAR 0.93329 CL1 5 0.078719 0.487116 0.126070 11.00000 0.03670 0.02019 = 0.02342 0.00436 0.00218 0.00190 CL2 5 0.160635 0.848996 0.014147 11.00000 0.03151 0.02254 = 0.02144 -0.00049 -0.00472 -0.00420 N2 3 0.038555 0.651212 0.122817 11.00000 0.02225 0.02084 = 0.01404 0.00029 -0.00040 0.00095 N4 3 0.116868 0.941945 -0.092464 11.00000 0.01768 0.01598 = 0.01846 0.00120 0.00274 -0.00116 N3 3 0.035848 0.793973 -0.108179 11.00000 0.01606 0.01964 = 0.01541 -0.00128 0.00048 -0.00070 N1 3 0.051894 0.730519 0.095317 11.00000 0.01911 0.01971 = 0.01637 -0.00027 -0.00314 0.00133 C9 1 0.069176 0.958380 -0.156580 11.00000 0.01716 0.02048 = 0.02041 0.00189 0.00393 0.00090 C1 1 0.097164 0.585729 0.086363 11.00000 0.01480 0.01865 = 0.01748 0.00382 -0.00337 0.00048 C2 1 0.171925 0.591036 0.021489 11.00000 0.01285 0.01771 = 0.01832 -0.00409 -0.00442 0.00380 C8 1 0.005291 0.893583 -0.199274 11.00000 0.02649 0.02289 = 0.01898 0.00367 -0.00131 0.00036 C4 1 0.127104 0.739539 0.034185 11.00000 0.01351 0.01568 = 0.01475 0.00246 -0.00540 -0.00299 C5 1 0.096729 0.860607 -0.072587 11.00000 0.00995 0.02564 = 0.01407 -0.00138 0.00285 0.00077 C7 1 -0.010897 0.811879 -0.173308 11.00000 0.01095 0.02764 = 0.01877 -0.00324 0.00246 0.00206 C3 1 0.187104 0.670946 -0.005896 11.00000 0.00774 0.02894 = 0.01618 -0.00073 -0.00159 0.00038 C10 1 -0.080381 0.737788 -0.214240 11.00000 0.03591 0.02739 = 0.01914 -0.00095 0.00041 -0.00817 C11 1 0.086472 1.048925 -0.181113 11.00000 0.03658 0.02238 = 0.04028 0.00614 -0.00022 -0.00197 H3 2 -0.028752 0.905826 -0.242195 11.00000 0.01393 H7 2 0.206267 0.541070 -0.000812 11.00000 0.00657 H6 2 0.240551 0.680003 -0.048498 11.00000 0.00763 H5 2 -0.193413 0.715684 -0.193843 11.00000 0.04510 H4 2 -0.085722 0.754063 -0.255555 11.00000 0.02981 H2 2 0.165966 1.063885 -0.173109 11.00000 0.03732 H1 2 0.003147 1.070241 -0.168916 11.00000 0.06364 H8 2 0.003314 0.682125 -0.210852 11.00000 0.06972 HKLF 4 REM s92 in Pbca REM R1 = 0.0443 for 1062 Fo > 4sig(Fo) and 0.0815 for all 1704 data REM 177 parameters refined using 0 restraints END WGHT 0.0392 0.0000 REM Highest difference peak 0.377, deepest hole -0.515, 1-sigma level 0.099 Q1 1 0.1497 1.0517 -0.2361 11.00000 0.05 0.38 Q2 1 0.1483 0.8513 -0.0465 11.00000 0.05 0.37 Q3 1 0.0378 1.0611 -0.2275 11.00000 0.05 0.37 Q4 1 0.1646 0.7758 0.0360 11.00000 0.05 0.37 Q5 1 0.2105 0.7150 0.0339 11.00000 0.05 0.33 Q6 1 0.1477 0.6385 0.1362 11.00000 0.05 0.31 Q7 1 0.1282 0.7619 0.0126 11.00000 0.05 0.30 Q8 1 0.1550 0.8083 -0.0396 11.00000 0.05 0.26 Q9 1 0.0773 1.0996 -0.1356 11.00000 0.05 0.26 Q10 1 0.0890 0.5422 0.1097 11.00000 0.05 0.26 Q11 1 0.2826 0.5189 -0.0215 11.00000 0.05 0.26 Q12 1 0.1322 0.9171 -0.0820 11.00000 0.05 0.25 Q13 1 0.0917 0.9983 -0.1733 11.00000 0.05 0.25 Q14 1 0.0677 0.6173 0.0977 11.00000 0.05 0.25 Q15 1 0.0384 0.6531 0.1564 11.00000 0.05 0.25 Q16 1 0.0405 0.6283 0.1553 11.00000 0.05 0.24 Q17 1 0.0683 0.7239 0.0518 11.00000 0.05 0.23 Q18 1 0.1394 0.9842 -0.0639 11.00000 0.05 0.23 Q19 1 0.1949 0.6401 0.0286 11.00000 0.05 0.22 Q20 1 0.1925 1.0979 -0.1251 11.00000 0.05 0.22