TITL s92 in P4(3) CELL 0.71073 8.6514 8.6514 20.5385 90.000 90.000 90.000 ZERR 4.00 0.0012 0.0012 0.0041 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM - Y, X, 1/4 + Z SYMM Y, - X, 3/4 + Z SFAC C H N O S UNIT 56 56 16 8 8 MERG 2 FMAP 2 PLAN 20 ACTA BOND L.S. 10 WGHT 0.022700 0.600100 FVAR 0.71312 H15 2 0.847741 1.220212 0.704088 11.00000 0.02418 H12 2 1.063727 1.284608 0.912406 11.00000 0.02692 H13 2 0.986352 1.031217 0.878022 11.00000 0.05819 H16 2 0.919840 1.469139 0.739292 11.00000 0.03885 H10 2 1.018515 1.629828 0.823847 11.00000 0.03676 H11 2 1.068090 1.558349 0.896566 11.00000 0.04623 H19 2 0.272904 1.149240 0.786473 11.00000 0.05215 H21 2 1.543853 1.309400 0.610270 11.00000 0.05174 H24 2 1.358238 1.667477 0.755167 11.00000 0.09493 H25 2 1.607058 1.650428 0.724458 11.00000 0.08875 H17 2 0.495192 0.792048 0.874493 11.00000 0.05351 H18 2 0.260324 0.931858 0.870032 11.00000 0.05302 H23 2 1.179499 1.486700 0.707345 11.00000 0.08339 H22 2 1.291509 1.310123 0.628807 11.00000 0.05885 MOLE 1 S11 5 0.862307 0.922237 0.760191 11.00000 0.01922 0.02079 = 0.02328 -0.00033 0.00174 -0.00095 S12 5 0.529278 1.088264 0.764280 11.00000 0.02311 0.03935 = 0.03205 0.00987 0.00578 0.00398 O11 4 0.992333 0.819764 0.767871 11.00000 0.02353 0.02613 = 0.03909 -0.00050 0.00379 0.00480 C13 1 0.978199 1.126204 0.848367 11.00000 0.02023 0.02435 = 0.02377 0.00208 0.00181 0.00305 O12 4 0.801643 0.936501 0.694767 11.00000 0.02550 0.03201 = 0.02225 -0.00109 0.00176 -0.00342 C15 1 0.893706 1.236029 0.746128 11.00000 0.02110 0.02628 = 0.02210 0.00295 0.00011 -0.00143 N13 3 0.481095 0.882799 0.849476 11.00000 0.02513 0.03515 = 0.02896 0.00194 0.00801 -0.00301 N21 3 1.603699 1.488984 0.663213 11.00000 0.03207 0.03288 = 0.03686 -0.00718 0.00355 -0.00287 C12 1 1.022469 1.270551 0.869423 11.00000 0.02766 0.02475 = 0.02139 -0.00207 -0.00025 -0.00054 N11 3 1.049792 1.544927 0.848854 11.00000 0.05540 0.02095 = 0.03252 -0.00426 0.00019 -0.00326 C18 1 0.343835 0.963091 0.844144 11.00000 0.02453 0.04667 = 0.03545 0.00375 0.00675 -0.00239 C14 1 0.915788 1.107834 0.786163 11.00000 0.01682 0.02286 = 0.02219 0.00245 0.00270 -0.00008 C16 1 0.936224 1.380302 0.767838 11.00000 0.02753 0.02274 = 0.02730 0.00582 0.00175 0.00026 C17 1 0.594976 0.931719 0.810018 11.00000 0.02429 0.02678 = 0.02023 -0.00148 0.00140 -0.00453 C11 1 1.002717 1.401206 0.829336 11.00000 0.02630 0.02168 = 0.02652 -0.00122 0.00535 -0.00045 N12 3 0.732378 0.862586 0.809887 11.00000 0.02401 0.02285 = 0.02562 0.00082 0.00279 -0.00238 C19 1 0.349472 1.078176 0.801145 11.00000 0.02347 0.05069 = 0.03745 0.00474 0.00562 0.00569 C21 1 1.507549 1.386409 0.638068 11.00000 0.04983 0.03053 = 0.04688 -0.01216 -0.00768 -0.00146 C23 1 1.295529 1.487849 0.695936 11.00000 0.03224 0.07913 = 0.06783 0.01182 0.00850 -0.01377 C25 1 1.546409 1.590353 0.705279 11.00000 0.03854 0.06265 = 0.06532 -0.03640 0.00496 -0.00999 C22 1 1.353394 1.381786 0.652955 11.00000 0.04631 0.04167 = 0.07270 0.00140 -0.01629 -0.01451 C24 1 1.393103 1.595114 0.723071 11.00000 0.04296 0.08888 = 0.06042 -0.03618 0.01552 -0.00714 HKLF 4 REM s92 in P4(3) REM R1 = 0.0310 for 2791 Fo > 4sig(Fo) and 0.0353 for all 2955 data REM 255 parameters refined using 1 restraints END WGHT 0.0225 0.6008 REM Highest difference peak 0.159, deepest hole -0.305, 1-sigma level 0.044 Q1 1 0.7008 1.4239 0.7637 11.00000 0.05 0.16 Q2 1 1.5414 1.3246 0.7361 11.00000 0.05 0.15 Q3 1 0.9845 0.8453 0.8438 11.00000 0.05 0.15 Q4 1 1.1482 1.6813 0.7612 11.00000 0.05 0.15 Q5 1 1.1648 0.9542 0.7504 11.00000 0.05 0.15 Q6 1 0.7720 1.1018 0.6380 11.00000 0.05 0.15 Q7 1 0.2961 0.9969 0.7680 11.00000 0.05 0.14 Q8 1 0.8220 0.7667 0.8459 11.00000 0.05 0.14 Q9 1 1.1066 0.9802 0.7971 11.00000 0.05 0.14 Q10 1 1.0580 1.1844 0.7576 11.00000 0.05 0.14 Q11 1 0.9380 1.1434 0.7638 11.00000 0.05 0.13 Q12 1 1.0801 1.1480 0.7484 11.00000 0.05 0.13 Q13 1 0.8661 1.3344 0.7641 11.00000 0.05 0.13 Q14 1 0.7549 1.4066 0.7175 11.00000 0.05 0.13 Q15 1 1.5217 1.5606 0.6245 11.00000 0.05 0.13 Q16 1 1.6592 1.6943 0.7944 11.00000 0.05 0.12 Q17 1 0.2191 0.9155 0.7689 11.00000 0.05 0.12 Q18 1 1.0228 0.9801 0.7619 11.00000 0.05 0.12 Q19 1 0.7479 0.8972 0.6266 11.00000 0.05 0.12 Q20 1 0.7639 1.1774 0.7861 11.00000 0.05 0.12