TITL cum in C2 CELL 0.71073 20.6654 8.7362 6.9665 90.000 91.481 90.000 ZERR 4.00 0.0173 0.0082 0.0069 0.000 0.074 0.000 LATT 7 SYMM -X, Y, -Z SFAC C H B O CU UNIT 16 48 40 20 4 L.S. 4 BOND FMAP 2 PLAN 10 OMIT 2 0 0 OMIT -10 0 2 WGHT 0.122600 7.343200 FVAR 0.58229 CU1 5 0.467321 0.000000 0.834707 10.50000 0.04298 0.02144 = 0.02910 0.00000 0.00053 0.00000 C2 1 0.428544 0.209540 1.125268 11.00000 0.04429 0.02116 = 0.03661 -0.00140 0.00511 0.00239 O3 4 0.410158 0.000000 0.580201 10.50000 0.06806 0.04651 = 0.02874 0.00000 -0.01215 0.00000 O1 4 0.417566 0.162635 0.960216 11.00000 0.06481 0.04125 = 0.04252 -0.01763 -0.00537 0.02023 C1 1 0.390954 0.349603 1.187947 11.00000 0.04336 0.02294 = 0.03167 0.00004 0.00427 -0.00066 B1 3 0.320441 0.398420 1.060615 11.00000 0.04405 0.03222 = 0.04085 -0.00285 0.00057 -0.00332 B2 3 0.393767 0.500000 1.033747 10.50000 0.04243 0.02463 = 0.03145 0.00000 0.00579 0.00000 B3 3 0.436584 0.500000 1.263652 10.50000 0.03795 0.02571 = 0.03508 0.00000 0.00310 0.00000 B4 3 0.389751 0.399095 1.427728 11.00000 0.05516 0.02500 = 0.03276 0.00097 0.00661 -0.00027 B5 3 0.315513 0.500000 1.454712 10.50000 0.05746 0.03651 = 0.04061 0.00000 0.01968 0.00000 B6 3 0.273805 0.500000 1.226375 10.50000 0.03659 0.04250 = 0.06243 0.00000 0.01030 0.00000 B7 3 0.317673 0.335099 1.303578 11.00000 0.04736 0.03304 = 0.04848 0.00139 0.01122 -0.00708 O2 4 0.469392 0.157855 1.243443 11.00000 0.06854 0.04347 = 0.04054 -0.00931 -0.00489 0.02788 H1 2 0.309921 0.335083 0.955837 11.00000 0.06685 H2 2 0.415106 0.500000 0.920810 10.50000 0.03895 H3 2 0.485491 0.500000 1.268305 10.50000 0.03994 H4 2 0.414778 0.326905 1.519391 11.00000 0.08273 H5 2 0.295490 0.500000 1.602850 10.50000 0.04991 H6 2 0.221372 0.500000 1.214240 10.50000 0.04320 H7 2 0.302755 0.220564 1.334121 11.00000 0.04075 H8 2 0.411962 0.044917 0.497474 11.00000 0.09503 HKLF 4 REM cum in C2 REM R1 = 0.0761 for 1669 Fo > 4sig(Fo) and 0.0793 for all 1772 data REM 128 parameters refined using 0 restraints END WGHT 0.1405 5.8134 REM Highest difference peak 1.185, deepest hole -1.710, 1-sigma level 0.160 Q1 1 0.5000 0.0000 1.0000 10.25000 0.05 1.19 Q2 1 0.4385 0.1086 0.9109 11.00000 0.05 0.88 Q3 1 0.4486 0.0000 0.6754 10.50000 0.05 0.81 Q4 1 0.4896 0.0963 1.2154 11.00000 0.05 0.69 Q5 1 0.4810 0.0650 1.1279 11.00000 0.05 0.67 Q6 1 0.5083 0.1066 1.2427 11.00000 0.05 0.66 Q7 1 0.4102 0.0409 0.7862 11.00000 0.05 0.61 Q8 1 0.4069 0.0945 1.0371 11.00000 0.05 0.51 Q9 1 0.3980 0.1183 0.6743 11.00000 0.05 0.46 Q10 1 0.4406 0.0919 0.7212 11.00000 0.05 0.43