TITL s92 in P-1 CELL 0.71073 9.933 11.528 12.703 115.74 100.11 95.54 ZERR 4.00 0.002 0.002 0.003 0.03 0.03 0.03 LATT 1 SFAC C H N O S BR UNIT 44 40 12 8 4 4 FMAP 2 ACTA PLAN 10 L.S. 4 BOND WGHT 0.049700 FVAR 0.19116 BR1 6 0.59401 0.22560 0.10565 11.00000 0.02552 0.04097 = 0.05078 0.01737 0.00518 -0.00113 S1 5 -0.06856 -0.11714 -0.30521 11.00000 0.02500 0.03766 = 0.02622 0.00986 0.00636 0.00847 O1 4 -0.20298 -0.18385 -0.31133 11.00000 0.02117 0.04756 = 0.03444 0.00948 0.00553 0.00409 O2 4 -0.06605 -0.02523 -0.35285 11.00000 0.04123 0.04156 = 0.03547 0.01764 0.01179 0.01831 N1 3 0.27999 -0.49171 -0.53506 11.00000 0.04734 0.03830 = 0.04266 0.02458 0.02586 0.02258 N2 3 0.00518 -0.04555 -0.16214 11.00000 0.02446 0.04583 = 0.02622 0.01148 0.01249 0.00423 N3 3 0.17835 0.06128 0.01134 11.00000 0.02275 0.03991 = 0.02681 0.01312 0.00586 0.00356 C1 1 0.19422 -0.41066 -0.48638 11.00000 0.02575 0.02679 = 0.03080 0.01084 0.00902 0.00087 C2 1 0.15227 -0.40323 -0.38326 11.00000 0.02630 0.03205 = 0.03081 0.01765 0.00539 0.00495 C3 1 0.07204 -0.31555 -0.32900 11.00000 0.02422 0.03735 = 0.02495 0.01301 0.00711 0.00175 C4 1 0.03133 -0.23027 -0.37429 11.00000 0.02252 0.02793 = 0.02342 0.00788 0.00220 0.00201 C5 1 0.06888 -0.23777 -0.47739 11.00000 0.02562 0.02556 = 0.02525 0.00925 0.00321 0.00139 C6 1 0.14701 -0.32771 -0.53299 11.00000 0.02940 0.03374 = 0.02413 0.01254 0.00834 0.00244 C7 1 0.14252 0.02316 -0.10583 11.00000 0.02110 0.02884 = 0.03000 0.01045 0.00633 0.00795 C8 1 0.23353 0.04791 -0.16802 11.00000 0.03249 0.03853 = 0.02453 0.01143 0.01086 0.00370 C9 1 0.36828 0.10957 -0.10673 11.00000 0.03061 0.03381 = 0.03647 0.01431 0.01539 0.00279 C10 1 0.40867 0.14566 0.01532 11.00000 0.02541 0.02546 = 0.04054 0.01412 0.00894 0.00309 C11 1 0.31085 0.12319 0.07187 11.00000 0.03211 0.03501 = 0.02629 0.01235 0.00433 0.00322 H1A 2 0.30711 -0.55053 -0.50805 11.00000 0.05039 H1B 2 0.28901 -0.50443 -0.60961 11.00000 0.04948 H2A 2 -0.03239 -0.05395 -0.12859 11.00000 0.02252 H2 2 0.18643 -0.45287 -0.35063 11.00000 0.02794 H3 2 0.04399 -0.31374 -0.26342 11.00000 0.01974 H5 2 0.04423 -0.18399 -0.50855 11.00000 0.01777 H6 2 0.17671 -0.33617 -0.60351 11.00000 0.03161 H8 2 0.20798 0.01916 -0.25147 11.00000 0.02056 H9 2 0.43622 0.13381 -0.14356 11.00000 0.05776 H11 2 0.33319 0.14752 0.16088 11.00000 0.03709 BR21 6 0.92850 0.29196 -0.00636 11.00000 0.02883 0.05008 = 0.04113 0.02051 0.01330 0.00326 S21 5 1.46049 0.37314 -0.29748 11.00000 0.03103 0.03450 = 0.02555 0.01541 0.01028 0.00686 O21 4 1.59462 0.44828 -0.27825 11.00000 0.03366 0.03950 = 0.03355 0.01788 0.01409 0.00082 O22 4 1.34572 0.36599 -0.38743 11.00000 0.03666 0.04214 = 0.02739 0.01835 0.00673 0.01140 N21 3 1.50863 -0.16324 -0.37987 11.00000 0.02651 0.03678 = 0.04250 0.01737 0.00947 0.00697 N22 3 1.42247 0.44188 -0.16675 11.00000 0.02190 0.03525 = 0.02584 0.01202 0.00460 -0.00081 N23 3 1.31789 0.43243 -0.02128 11.00000 0.02681 0.03324 = 0.02681 0.01275 0.00727 0.00364 C21 1 1.49997 -0.03899 -0.36351 11.00000 0.02514 0.03663 = 0.02865 0.01475 0.01642 0.00834 C22 1 1.61085 0.06581 -0.29119 11.00000 0.02066 0.03923 = 0.02390 0.01209 0.00664 0.00522 C23 1 1.59904 0.19109 -0.27212 11.00000 0.02126 0.03655 = 0.02479 0.00995 0.00828 0.00096 C24 1 1.47650 0.21396 -0.32652 11.00000 0.02927 0.03062 = 0.02069 0.00962 0.00920 0.00865 C25 1 1.36675 0.10988 -0.40119 11.00000 0.02375 0.03681 = 0.02338 0.01281 0.00932 0.00756 C26 1 1.37759 -0.01528 -0.41902 11.00000 0.02111 0.03395 = 0.02519 0.00965 0.00699 0.00160 C27 1 1.30169 0.40124 -0.13820 11.00000 0.03093 0.02964 = 0.03112 0.01671 0.00991 0.01036 C28 1 1.17455 0.33520 -0.22335 11.00000 0.02969 0.04180 = 0.02869 0.01461 0.00635 0.00296 C29 1 1.06290 0.30161 -0.18488 11.00000 0.03380 0.03254 = 0.02757 0.01069 0.00243 0.00612 C210 1 1.07965 0.33454 -0.06447 11.00000 0.02575 0.03311 = 0.03849 0.01630 0.00972 0.00357 C211 1 1.20729 0.40070 0.01501 11.00000 0.02876 0.03482 = 0.02996 0.01342 0.01097 0.00608 H21A 2 1.58930 -0.18163 -0.36593 11.00000 0.02631 H21B 2 1.44268 -0.22496 -0.42323 11.00000 0.03651 H22A 2 1.48643 0.47889 -0.11280 11.00000 0.01762 H22 2 1.69748 0.05771 -0.25017 11.00000 0.02465 H23 2 1.66866 0.25854 -0.22709 11.00000 0.01305 H25 2 1.27938 0.12186 -0.44370 11.00000 0.03500 H26 2 1.30631 -0.08728 -0.47197 11.00000 0.03119 H28 2 1.17776 0.32448 -0.29852 11.00000 0.04795 H29 2 0.97500 0.25022 -0.24119 11.00000 0.04049 H211 2 1.23239 0.43104 0.11270 11.00000 0.02271 HKLF 4 REM s92 in P-1 REM R1 = 0.0416 for 3325 Fo > 4sig(Fo) and 0.0665 for all 4468 data REM 405 parameters refined using 0 restraints END WGHT 0.0497 0.0000 Q1 1 0.9280 0.2422 0.0812 11.00000 0.05 0.40 Q2 1 0.8375 0.1892 -0.1033 11.00000 0.05 0.40 Q3 1 1.3243 0.6266 -0.0217 11.00000 0.05 0.35 Q4 1 0.6475 0.3820 0.1942 11.00000 0.05 0.33 Q5 1 0.2655 -0.3392 -0.2155 11.00000 0.05 0.32 Q6 1 0.8346 0.1932 0.0078 11.00000 0.05 0.32 Q7 1 0.1532 -0.4132 -0.2159 11.00000 0.05 0.32 Q8 1 1.0731 0.3767 0.0944 11.00000 0.05 0.31 Q9 1 0.2577 -0.1156 0.0087 11.00000 0.05 0.31 Q10 1 1.8261 0.3648 -0.1481 11.00000 0.05 0.31