TITL s92 in P2(1)/n CELL 0.71073 12.476 14.045 15.134 90.00 109.33 90.00 ZERR 8.00 0.002 0.003 0.003 0.00 0.03 0.00 LATT 1 SYMM .5-X, .5+Y, .5-Z SFAC C H N O S CL UNIT 88 80 24 16 8 8 FMAP 2 OMIT 4 1 3 OMIT -1 3 8 OMIT 0 2 7 OMIT 0 3 7 PLAN 10 ACTA L.S. 4 BOND WGHT 0.082600 2.902300 FVAR 0.23139 S1 5 0.75462 0.68325 0.02775 11.00000 0.04429 0.03703 = 0.03113 -0.00304 0.01409 0.00358 CL1 6 0.84205 0.21817 -0.08631 11.00000 0.08465 0.03335 = 0.09258 0.00101 0.04046 -0.00126 O1 4 0.79104 0.78059 0.03041 11.00000 0.05732 0.03643 = 0.04393 -0.01152 0.01810 -0.00317 O2 4 0.74404 0.64121 0.11077 11.00000 0.05648 0.05776 = 0.02637 0.00275 0.01702 0.00879 N1 3 0.32734 0.62638 -0.28318 11.00000 0.03966 0.06526 = 0.04731 0.01377 0.00923 -0.00897 N2 3 0.84984 0.62380 -0.00242 11.00000 0.03821 0.03140 = 0.03900 0.00311 0.01696 0.00191 N3 3 0.86402 0.49788 -0.09619 11.00000 0.03970 0.02870 = 0.03851 0.00306 0.01574 -0.00039 C1 1 0.42420 0.64392 -0.20907 11.00000 0.03933 0.03435 = 0.04466 0.00620 0.01828 0.00533 C2 1 0.43988 0.60217 -0.12177 11.00000 0.03991 0.04083 = 0.04630 0.01022 0.02085 -0.00167 C3 1 0.53985 0.61502 -0.04917 11.00000 0.04622 0.03971 = 0.03649 0.00967 0.01935 0.00546 C4 1 0.62605 0.66998 -0.06162 11.00000 0.03783 0.03231 = 0.02883 0.00220 0.01386 0.00688 C5 1 0.60979 0.71370 -0.14866 11.00000 0.03926 0.03876 = 0.03770 0.00505 0.01980 -0.00334 C6 1 0.51101 0.70016 -0.21995 11.00000 0.04418 0.03930 = 0.03660 0.00846 0.02083 0.00118 C7 1 0.84227 0.52453 -0.01988 11.00000 0.02725 0.03140 = 0.03658 0.00210 0.00935 0.00349 C8 1 0.81981 0.46086 0.04168 11.00000 0.04358 0.04383 = 0.03874 0.01032 0.01854 0.00788 C9 1 0.81861 0.36541 0.02254 11.00000 0.04769 0.03794 = 0.04922 0.01281 0.02212 0.00084 C10 1 0.84157 0.33727 -0.05715 11.00000 0.04319 0.02806 = 0.05968 0.00028 0.01994 -0.00249 C11 1 0.86524 0.40414 -0.11367 11.00000 0.04883 0.03333 = 0.04545 0.00053 0.02051 -0.00140 H1A 2 0.26215 0.61298 -0.27619 11.00000 0.06755 H1B 2 0.32163 0.65721 -0.33465 11.00000 0.05089 H2A 2 0.87048 0.65257 -0.03676 11.00000 0.04550 H3 2 0.54970 0.58781 0.01603 11.00000 0.06187 H4 2 0.38034 0.56408 -0.10815 11.00000 0.06130 H5 2 0.67174 0.75554 -0.15783 11.00000 0.05172 H6 2 0.50237 0.72732 -0.27381 11.00000 0.03945 H8 2 0.80826 0.48541 0.09730 11.00000 0.04024 H9 2 0.80040 0.31597 0.05617 11.00000 0.05354 H11 2 0.87818 0.38586 -0.17602 11.00000 0.05912 S21 5 0.99616 -0.44630 -0.28844 11.00000 0.04288 0.03854 = 0.03976 0.00508 0.02046 0.00427 CL21 6 0.92514 0.01894 -0.15627 11.00000 0.13123 0.03210 = 0.20409 -0.00383 0.12056 -0.00550 O21 4 0.98701 -0.54323 -0.26280 11.00000 0.06600 0.03819 = 0.04756 0.00896 0.03064 0.01240 O22 4 1.10645 -0.40442 -0.26676 11.00000 0.03938 0.07144 = 0.05506 0.00531 0.01860 -0.00094 N21 3 0.75309 -0.39205 -0.69023 11.00000 0.09090 0.08789 = 0.04155 0.00095 0.02016 0.01636 N22 3 0.92407 -0.38697 -0.23405 11.00000 0.04991 0.03020 = 0.03812 0.00395 0.02438 -0.00311 N23 3 0.90778 -0.26109 -0.14309 11.00000 0.04345 0.02745 = 0.05379 -0.00347 0.02392 -0.00615 C21 1 0.81141 -0.40671 -0.59740 11.00000 0.06890 0.04848 = 0.03278 0.00044 0.01994 0.01976 C22 1 0.76255 -0.46018 -0.54230 11.00000 0.05421 0.06555 = 0.04411 -0.01417 0.02433 -0.00795 C23 1 0.82072 -0.47164 -0.44775 11.00000 0.05062 0.04698 = 0.04063 -0.00041 0.02448 -0.00325 C24 1 0.92541 -0.43056 -0.40766 11.00000 0.04339 0.03372 = 0.03848 0.00247 0.02247 0.00419 C25 1 0.97565 -0.37950 -0.46191 11.00000 0.05603 0.03964 = 0.04408 0.00553 0.02742 -0.00056 C26 1 0.91872 -0.36739 -0.55569 11.00000 0.06972 0.03993 = 0.04423 0.00550 0.03127 -0.00078 C27 1 0.92923 -0.28808 -0.21971 11.00000 0.03903 0.03187 = 0.04630 0.00367 0.02085 -0.00238 C28 1 0.95112 -0.22357 -0.28186 11.00000 0.07594 0.04321 = 0.06334 0.00841 0.04019 -0.00271 C29 1 0.95028 -0.12837 -0.26260 11.00000 0.08193 0.03798 = 0.09231 0.01444 0.05587 0.00170 C210 1 0.92739 -0.09937 -0.18380 11.00000 0.06247 0.02596 = 0.10197 0.00493 0.04780 -0.00564 C211 1 0.90703 -0.16652 -0.12530 11.00000 0.05354 0.03447 = 0.07409 -0.00164 0.03717 -0.00106 H21A 2 0.79696 -0.37133 -0.72150 11.00000 0.07771 H21B 2 0.68959 -0.42609 -0.71828 11.00000 0.07535 H22A 2 0.90396 -0.41502 -0.19481 11.00000 0.03476 H22 2 0.69538 -0.48138 -0.56925 11.00000 0.05794 H23 2 0.78432 -0.50245 -0.41342 11.00000 0.04643 H25 2 1.05301 -0.35808 -0.43736 11.00000 0.04805 H26 2 0.95912 -0.33976 -0.58938 11.00000 0.04992 H28 2 0.95856 -0.24942 -0.34322 11.00000 0.08388 H29 2 0.95975 -0.07595 -0.31914 11.00000 0.09454 H211 2 0.89364 -0.15234 -0.06701 11.00000 0.06820 HKLF 4 1 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000-1.0000 REM s92 in P2(1)/n REM R1 = 0.0598 for 3306 Fo > 4sig(Fo) and 0.0820 for all 4417 data REM 405 parameters refined using 0 restraints END WGHT 0.0826 2.9024 Q1 1 0.7177 0.4529 0.0034 11.00000 0.05 0.50 Q2 1 1.0560 -0.0551 -0.2196 11.00000 0.05 0.49 Q3 1 0.5403 0.8144 -0.1819 11.00000 0.05 0.35 Q4 1 0.9369 -0.0574 -0.3549 11.00000 0.05 0.31 Q5 1 0.9152 0.2791 -0.0149 11.00000 0.05 0.31 Q6 1 0.7977 -0.0153 -0.1543 11.00000 0.05 0.30 Q7 1 0.7003 0.8151 -0.0306 11.00000 0.05 0.30 Q8 1 0.4638 0.8141 -0.2821 11.00000 0.05 0.29 Q9 1 0.2466 0.6159 -0.1679 11.00000 0.05 0.28 Q10 1 1.1637 -0.3617 -0.4679 11.00000 0.05 0.28