TITL s92 in P2(1)/n CELL 0.71073 13.189 9.300 16.258 90.00 102.79 90.00 ZERR 4.00 0.003 0.002 0.003 0.00 0.03 0.00 LATT 1 SYMM .5-X, .5+Y, .5-Z SFAC C H N O UNIT 92 104 8 12 L.S. 4 OMIT 0 50.5 OMIT 1 0 1 OMIT -6 9 8 OMIT 0 1 1 OMIT -12 4 4 BOND 0.5 LIST 1 FMAP 2 SIZE .2 .2 .05 TEMP -123 ACTA BIND H2O N1 BOND $H PLAN 20 WGHT 0.073900 FVAR 0.28320 O1 4 0.55180 -0.41986 -0.14008 11.00000 0.03003 0.04624 = 0.06627 0.00537 0.00081 -0.00284 O2 4 0.23422 -0.60495 -0.09069 11.00000 0.03697 0.02655 = 0.03303 0.00430 0.00966 0.00600 H2O 2 0.28987 -0.55685 -0.11618 11.00000 0.10794 O3 4 0.18008 0.23648 0.19332 11.00000 0.05326 0.04727 = 0.04206 -0.01565 -0.00333 0.01612 N1 3 0.33208 -0.45114 -0.19048 11.00000 0.02486 0.02598 = 0.03059 0.00026 0.00640 -0.00023 N2 3 0.22523 0.01661 0.08313 11.00000 0.03079 0.02480 = 0.02822 -0.00084 0.00346 0.00264 C1 1 0.50531 -0.55691 -0.16144 11.00000 0.03178 0.03898 = 0.04869 0.00304 0.00177 0.00352 H1A 2 0.49376 -0.60328 -0.10847 11.00000 0.04035 H1B 2 0.55529 -0.61607 -0.18825 11.00000 0.05516 C2 1 0.40401 -0.54296 -0.22509 11.00000 0.03079 0.03294 = 0.03650 0.00143 0.00797 0.00540 H2A 2 0.41639 -0.49558 -0.27970 11.00000 0.04787 H2B 2 0.37298 -0.64323 -0.23718 11.00000 0.03990 C3 1 0.38047 -0.30901 -0.16993 11.00000 0.03668 0.02958 = 0.04313 -0.00078 0.00551 -0.00207 H3A 2 0.33059 -0.24751 -0.14443 11.00000 0.03019 H3B 2 0.39187 -0.26054 -0.22242 11.00000 0.03331 C4 1 0.48306 -0.32806 -0.10772 11.00000 0.04038 0.03640 = 0.05269 -0.00571 -0.00318 -0.00662 H4A 2 0.52241 -0.22974 -0.09208 11.00000 0.04386 H4B 2 0.47194 -0.37297 -0.05477 11.00000 0.05368 C5 1 0.22884 -0.44198 -0.24626 11.00000 0.02832 0.02370 = 0.02776 -0.00100 0.00637 0.00398 C6 1 0.21778 -0.41033 -0.33124 11.00000 0.03696 0.02905 = 0.03192 0.00357 0.01118 0.00723 H6 2 0.28144 -0.39007 -0.35531 11.00000 0.03827 C7 1 0.12038 -0.40791 -0.38486 11.00000 0.04658 0.04070 = 0.02652 0.00306 0.00461 0.01145 H7 2 0.11361 -0.38996 -0.44318 11.00000 0.03680 C8 1 0.03320 -0.43384 -0.35318 11.00000 0.03382 0.03370 = 0.03209 -0.00378 -0.00309 0.00860 H8 2 -0.03665 -0.44052 -0.39036 11.00000 0.02882 C9 1 0.04401 -0.46216 -0.26846 11.00000 0.03059 0.02501 = 0.03801 -0.00385 0.00774 0.00258 H9 2 -0.01312 -0.47911 -0.24523 11.00000 0.03903 C10 1 0.14149 -0.46831 -0.21289 11.00000 0.02940 0.02007 = 0.02840 -0.00400 0.00662 0.00429 C11 1 0.15255 -0.50229 -0.11870 11.00000 0.02676 0.02517 = 0.03093 -0.00019 0.00816 0.00092 C12 1 0.05732 -0.57149 -0.10352 11.00000 0.03649 0.02836 = 0.03143 -0.00224 0.01107 0.00011 C13 1 -0.01733 -0.62734 -0.08903 11.00000 0.03899 0.03869 = 0.04396 0.00204 0.01305 -0.00255 H13 2 -0.07822 -0.67116 -0.07815 11.00000 0.04516 C14 1 0.17281 -0.36292 -0.06613 11.00000 0.02570 0.02461 = 0.02506 0.00215 0.00906 0.00013 C15 1 0.24995 -0.35605 0.00764 11.00000 0.02562 0.02386 = 0.03405 0.00298 0.00608 0.00445 H15 2 0.28966 -0.43581 0.02479 11.00000 0.02769 C16 1 0.26617 -0.23149 0.05554 11.00000 0.02274 0.02912 = 0.02925 0.00100 0.00204 0.00142 H16 2 0.31892 -0.22910 0.10812 11.00000 0.02670 C17 1 0.20660 -0.10846 0.03177 11.00000 0.02347 0.02596 = 0.02525 0.00037 0.00652 -0.00239 C18 1 0.13000 -0.11542 -0.04269 11.00000 0.02970 0.02387 = 0.02411 0.00605 0.00617 0.00498 H18 2 0.08502 -0.03356 -0.06217 11.00000 0.03578 C19 1 0.11380 -0.24133 -0.08999 11.00000 0.02841 0.02744 = 0.02204 -0.00023 0.00386 0.00024 H19 2 0.05724 -0.24498 -0.13942 11.00000 0.03365 C20 1 0.22266 -0.01204 0.17159 11.00000 0.05612 0.03623 = 0.02675 -0.00365 0.00267 0.00712 H20A 2 0.27510 -0.08619 0.19449 11.00000 0.05065 H20B 2 0.14929 -0.04377 0.17716 11.00000 0.03929 C21 1 0.24934 0.12185 0.22375 11.00000 0.06279 0.05176 = 0.03535 -0.00953 -0.00300 0.01788 H21A 2 0.24143 0.10182 0.28091 11.00000 0.05389 H21B 2 0.32419 0.15295 0.22229 11.00000 0.05267 C22 1 0.19040 0.26983 0.10905 11.00000 0.03950 0.03475 = 0.04852 -0.00585 0.00292 0.00366 H22A 2 0.26483 0.30039 0.11186 11.00000 0.04650 H22B 2 0.14196 0.34783 0.08669 11.00000 0.05666 C23 1 0.16200 0.14250 0.05125 11.00000 0.03083 0.02788 = 0.03438 -0.00031 0.00310 0.00271 H23A 2 0.09133 0.12097 0.04617 11.00000 0.02948 H23B 2 0.17335 0.17232 -0.00742 11.00000 0.03549 HKLF 4 REM s92 in P2(1)/n REM R1 = 0.0491 for 2165 Fo > 4sig(Fo) and 0.0913 for all 3313 data REM 357 parameters refined using 0 restraints END WGHT 0.0686 0.0000 Q1 1 0.5156 -0.2331 -0.0419 11.00000 0.05 0.26 Q2 1 0.1122 -0.2661 -0.4393 11.00000 0.05 0.24 Q3 1 -0.0060 -0.5086 -0.1175 11.00000 0.05 0.24 Q4 1 0.6002 -0.1651 -0.0539 11.00000 0.05 0.23 Q5 1 0.4395 -0.3055 -0.0438 11.00000 0.05 0.22 Q6 1 0.2083 -0.2408 -0.1743 11.00000 0.05 0.22 Q7 1 0.2089 0.2742 -0.0057 11.00000 0.05 0.22 Q8 1 0.0421 -0.6408 -0.1194 11.00000 0.05 0.22 Q9 1 0.1597 0.0951 -0.0730 11.00000 0.05 0.22 Q10 1 -0.0089 0.0338 -0.0234 11.00000 0.05 0.22 Q11 1 0.3253 -0.2244 -0.0922 11.00000 0.05 0.21 Q12 1 0.3367 -0.1796 -0.1636 11.00000 0.05 0.21 Q13 1 0.5157 -0.2956 -0.0021 11.00000 0.05 0.21 Q14 1 0.2523 -0.7107 -0.0472 11.00000 0.05 0.20 Q15 1 0.1954 -0.2038 -0.1462 11.00000 0.05 0.20 Q16 1 0.0232 -0.5442 -0.0562 11.00000 0.05 0.20 Q17 1 0.2443 -0.2710 -0.0954 11.00000 0.05 0.19 Q18 1 -0.0286 -0.0062 -0.0858 11.00000 0.05 0.19 Q19 1 -0.0400 -0.5120 -0.1713 11.00000 0.05 0.19 Q20 1 0.4306 -0.1698 -0.0397 11.00000 0.05 0.19