TITL 98src211 in P2(1)/c CELL 0.71073 11.5930 12.0590 10.7530 90.000 105.680 90.000 ZERR 4.00 0.0007 0.0005 0.0007 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H S UNIT 72 48 8 MERG 2 OMIT 0 0 2 SHEL 7 0.8 FMAP 2 PLAN 20 ACTA BOND $H L.S. 4 WGHT 0.090800 1.556800 FVAR 1.26611 S1 3 -0.002933 0.122445 0.386340 11.00000 0.03177 0.03419 = 0.02891 0.00293 0.00561 -0.00446 S2 3 -0.347548 -0.005816 0.400067 11.00000 0.06106 0.04668 = 0.04286 0.00380 0.02863 -0.00257 C11 1 -0.301386 0.086590 0.302061 11.00000 0.02022 0.02673 = 0.02578 -0.00076 0.00972 -0.00204 C10 1 -0.271522 0.048632 0.184054 11.00000 0.02219 0.01924 = 0.02276 0.00308 0.00832 0.00217 C15 1 -0.081319 0.166473 0.234534 11.00000 0.02039 0.02337 = 0.02479 0.00053 0.00996 0.00034 C8 1 -0.323602 -0.060332 -0.014244 11.00000 0.01984 0.02466 = 0.02557 -0.00122 0.00267 0.00405 C2 1 -0.152898 0.066166 0.030062 11.00000 0.02403 0.02067 = 0.02600 0.00426 0.01133 0.00182 AFIX 43 H2 2 -0.089785 0.098361 0.005038 11.00000 -1.20000 AFIX 0 C9 1 -0.343424 -0.026605 0.103920 11.00000 0.01866 0.02411 = 0.03019 -0.00069 0.00848 -0.00068 AFIX 43 H9 2 -0.407893 -0.056692 0.128303 11.00000 -1.20000 AFIX 0 C1 1 -0.169969 0.094162 0.147794 11.00000 0.02054 0.01802 = 0.02306 0.00210 0.00676 0.00089 C12 1 -0.301995 0.202435 0.346829 11.00000 0.00970 0.04031 = 0.01486 -0.01345 0.00777 -0.00138 AFIX 43 H12 2 -0.280141 0.265601 0.309068 11.00000 -1.20000 AFIX 0 C16 1 -0.041593 0.272095 0.205949 11.00000 0.02327 0.02231 = 0.02633 -0.00528 0.00834 -0.00291 AFIX 43 H16 2 -0.071165 0.310205 0.128694 11.00000 -1.20000 AFIX 0 C4 1 -0.208840 -0.041746 -0.174452 11.00000 0.03378 0.03658 = 0.02426 0.00086 0.01097 0.00643 AFIX 43 H4 2 -0.147614 -0.008766 -0.202144 11.00000 -1.20000 AFIX 0 C7 1 -0.395113 -0.141984 -0.094780 11.00000 0.02412 0.03342 = 0.03763 -0.00943 0.00647 -0.00050 AFIX 43 H7 2 -0.457340 -0.175878 -0.069746 11.00000 -1.20000 AFIX 0 C3 1 -0.228535 -0.010301 -0.054473 11.00000 0.02491 0.02442 = 0.02200 0.00203 0.00662 0.00619 C17 1 0.051255 0.311495 0.314252 11.00000 0.03211 0.02707 = 0.04337 -0.00735 0.01516 -0.00893 AFIX 43 H17 2 0.088828 0.379656 0.314421 11.00000 -1.20000 AFIX 0 C18 1 0.079456 0.241172 0.415950 11.00000 0.02596 0.03813 = 0.03153 -0.00872 0.00853 -0.00293 AFIX 43 H18 2 0.137066 0.255921 0.492990 11.00000 -1.20000 AFIX 0 C13 1 -0.344512 0.196617 0.463809 11.00000 0.02647 0.05222 = 0.03419 -0.02050 0.01285 -0.00708 AFIX 43 H13 2 -0.353595 0.259662 0.510076 11.00000 -1.20000 AFIX 0 C5 1 -0.280198 -0.120772 -0.249382 11.00000 0.03795 0.04299 = 0.02524 -0.00644 0.00570 0.01119 AFIX 43 H5 2 -0.266896 -0.141188 -0.327757 11.00000 -1.20000 AFIX 0 C14 1 -0.369466 0.094349 0.499746 11.00000 0.04043 0.06833 = 0.02952 -0.00579 0.01792 -0.01109 AFIX 43 H14 2 -0.396146 0.080601 0.572442 11.00000 -1.20000 AFIX 0 C6 1 -0.372660 -0.170913 -0.209173 11.00000 0.03284 0.03993 = 0.03365 -0.01477 0.00000 0.00478 AFIX 43 H6 2 -0.419702 -0.224783 -0.260907 11.00000 -1.20000 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 98src211 in P2(1)/c REM R1 = 0.0557 for 2434 Fo > 4sig(Fo) and 0.0680 for all 2942 data REM 181 parameters refined using 0 restraints END WGHT 0.0902 1.5651 REM Highest difference peak 0.742, deepest hole -0.486, 1-sigma level 0.076 Q1 1 -0.2927 0.2247 0.3267 11.00000 0.05 0.74 Q2 1 -0.3183 0.2018 0.3790 11.00000 0.05 0.70 Q3 1 -0.2994 0.1662 0.3417 11.00000 0.05 0.70 Q4 1 -0.0192 0.2834 0.2441 11.00000 0.05 0.46 Q5 1 -0.0469 0.2303 0.2082 11.00000 0.05 0.41 Q6 1 -0.3022 0.0420 0.3510 11.00000 0.05 0.35 Q7 1 -0.0562 0.2984 0.1942 11.00000 0.05 0.35 Q8 1 -0.2318 0.0723 0.1605 11.00000 0.05 0.34 Q9 1 -0.2207 -0.0282 -0.1085 11.00000 0.05 0.29 Q10 1 -0.2788 0.0563 0.2496 11.00000 0.05 0.29 Q11 1 -0.4004 -0.1295 -0.1586 11.00000 0.05 0.27 Q12 1 -0.2883 -0.0298 -0.0371 11.00000 0.05 0.25 Q13 1 -0.1800 0.0928 0.0820 11.00000 0.05 0.24 Q14 1 -0.0560 0.1430 0.2926 11.00000 0.05 0.24 Q15 1 -0.3209 -0.0532 0.0570 11.00000 0.05 0.24 Q16 1 -0.3722 -0.0319 0.1056 11.00000 0.05 0.24 Q17 1 -0.3443 -0.1127 -0.0353 11.00000 0.05 0.23 Q18 1 0.0499 0.2883 0.3671 11.00000 0.05 0.23 Q19 1 -0.3158 0.0296 0.1211 11.00000 0.05 0.22 Q20 1 -0.3554 0.0587 0.4637 11.00000 0.05 0.22