TITL s92 in P-1 CELL 0.71073 9.748 10.889 12.473 80.32 79.02 74.54 ZERR 4.00 0.002 0.002 0.002 0.03 0.03 0.03 LATT 1 SFAC C H N O S CL UNIT 48 44 8 8 4 4 OMIT 0 0 1 ACTA PLAN 5 FMAP 2 L.S. 4 BOND WGHT 0.054900 0.162700 FVAR 0.43717 S1 5 0.01704 0.88049 0.76492 11.00000 0.02451 0.02636 = 0.02649 -0.00033 -0.00631 -0.00620 CL1 6 0.61115 0.87936 0.34152 11.00000 0.02493 0.04070 = 0.04160 -0.00905 -0.00012 -0.00732 O1 4 -0.13125 0.87632 0.78174 11.00000 0.02547 0.03955 = 0.03438 -0.00059 -0.00564 -0.01358 O2 4 0.12110 0.77406 0.80880 11.00000 0.03223 0.02689 = 0.03429 0.00276 -0.00912 -0.00243 N1 3 0.06034 0.90152 0.63149 11.00000 0.02333 0.02947 = 0.02562 -0.00348 -0.00766 -0.00227 N2 3 0.19648 0.94928 0.46645 11.00000 0.02463 0.02715 = 0.03037 -0.00449 -0.00638 -0.00451 C1 1 0.02962 1.35226 0.95457 11.00000 0.04157 0.03917 = 0.03393 -0.01151 0.00424 -0.01600 C2 1 0.03176 1.23701 0.90210 11.00000 0.02660 0.03399 = 0.02540 -0.00578 0.00348 -0.01180 C3 1 -0.07444 1.23847 0.84152 11.00000 0.03137 0.02940 = 0.03940 -0.00429 -0.00513 -0.00117 C4 1 -0.07848 1.13156 0.79852 11.00000 0.02844 0.03316 = 0.03603 -0.00593 -0.01236 -0.00274 C5 1 0.02683 1.01909 0.81496 11.00000 0.02137 0.02717 = 0.02469 -0.00251 -0.00317 -0.00635 C6 1 0.13572 1.01456 0.87384 11.00000 0.02380 0.03479 = 0.03841 -0.00777 -0.01052 -0.00052 C7 1 0.13719 1.12380 0.91597 11.00000 0.02700 0.04331 = 0.04319 -0.01487 -0.00882 -0.00907 C8 1 0.19879 0.89336 0.56984 11.00000 0.02297 0.02159 = 0.02872 -0.00860 -0.00622 -0.00574 C9 1 0.32228 0.94370 0.39901 11.00000 0.03054 0.02980 = 0.02950 -0.00295 -0.00629 -0.00645 C10 1 0.45285 0.88268 0.43339 11.00000 0.02325 0.02449 = 0.03515 -0.00860 -0.00388 -0.00445 C11 1 0.45496 0.82449 0.54003 11.00000 0.02355 0.03063 = 0.03934 -0.00742 -0.01104 -0.00015 C12 1 0.32630 0.82869 0.61044 11.00000 0.02831 0.03267 = 0.02905 -0.00466 -0.00841 -0.00382 H1A 2 -0.01294 0.95033 0.59866 11.00000 0.02876 H1B 2 0.12479 1.36185 0.96022 11.00000 0.05882 H1C 2 -0.02374 1.35057 1.02586 11.00000 0.05264 H1D 2 -0.02681 1.42904 0.91657 11.00000 0.06530 H3 2 -0.14565 1.31417 0.83114 11.00000 0.05704 H4 2 -0.15625 1.13446 0.75819 11.00000 0.04726 H6 2 0.20369 0.93479 0.88635 11.00000 0.03098 H7 2 0.20860 1.12332 0.95810 11.00000 0.04400 H9 2 0.31327 0.98604 0.32276 11.00000 0.03724 H11 2 0.54698 0.78075 0.56431 11.00000 0.02937 H12 2 0.32732 0.79053 0.68265 11.00000 0.03150 S21 5 0.48313 0.38798 0.76739 11.00000 0.02335 0.02570 = 0.02641 -0.00206 -0.00697 -0.00411 CL21 6 -0.10910 0.71473 0.50016 11.00000 0.02420 0.04061 = 0.05050 -0.01013 -0.01324 0.00353 O21 4 0.62631 0.30896 0.74750 11.00000 0.02769 0.02917 = 0.03483 -0.00523 -0.01045 0.00122 O22 4 0.37337 0.33863 0.84029 11.00000 0.03327 0.03382 = 0.03027 0.00223 -0.00584 -0.01346 N21 3 0.43644 0.42960 0.64462 11.00000 0.01827 0.03203 = 0.02533 -0.00317 -0.00402 -0.00336 N22 3 0.30313 0.55312 0.51452 11.00000 0.02359 0.02681 = 0.02585 -0.00393 -0.00536 -0.00529 C21 1 0.52670 0.86830 0.92809 11.00000 0.04167 0.03415 = 0.04709 -0.01173 -0.01534 -0.00533 C22 1 0.51591 0.74857 0.88856 11.00000 0.02912 0.02868 = 0.03126 -0.00485 -0.01428 -0.00027 C23 1 0.61487 0.69651 0.80208 11.00000 0.02664 0.03461 = 0.04377 -0.00835 -0.00533 -0.01055 C24 1 0.60476 0.58717 0.76464 11.00000 0.02479 0.03498 = 0.03233 -0.01049 -0.00013 -0.00620 C25 1 0.49340 0.52893 0.81364 11.00000 0.02181 0.02479 = 0.02456 -0.00164 -0.00973 -0.00246 C26 1 0.39395 0.57960 0.89944 11.00000 0.02234 0.03173 = 0.03034 -0.00161 -0.00463 -0.00427 C27 1 0.40588 0.68847 0.93663 11.00000 0.02852 0.03352 = 0.02879 -0.00646 -0.00511 0.00016 C28 1 0.30061 0.49685 0.61767 11.00000 0.02198 0.02442 = 0.02950 -0.00878 -0.00591 -0.00422 C29 1 0.17801 0.61733 0.48087 11.00000 0.02727 0.02704 = 0.02943 -0.00328 -0.00741 -0.00308 C210 1 0.04744 0.62751 0.54972 11.00000 0.02163 0.02693 = 0.03651 -0.01220 -0.00800 -0.00068 C211 1 0.04570 0.56947 0.65582 11.00000 0.02174 0.05192 = 0.03703 -0.00913 -0.00076 -0.00256 C212 1 0.17323 0.50207 0.69122 11.00000 0.02602 0.05922 = 0.02567 0.00033 -0.00272 -0.00721 H21A 2 0.50642 0.43945 0.59816 11.00000 0.03025 H21B 2 0.47060 0.94751 0.89017 11.00000 0.07050 H21C 2 0.48769 0.87076 1.00381 11.00000 0.07728 H21D 2 0.62077 0.87976 0.91998 11.00000 0.09512 H23 2 0.69044 0.73967 0.76489 11.00000 0.04071 H24 2 0.66980 0.54942 0.70767 11.00000 0.04004 H26 2 0.32006 0.53628 0.93468 11.00000 0.03371 H27 2 0.33473 0.72683 0.99729 11.00000 0.04772 H29 2 0.18568 0.65493 0.40570 11.00000 0.02484 H211 2 -0.04397 0.57777 0.70053 11.00000 0.05507 H212 2 0.17977 0.46045 0.76110 11.00000 0.05563 HKLF 4 REM s92 in P-1 REM R1 = 0.0368 for 3530 Fo > 4sig(Fo) and 0.0488 for all 4330 data REM 413 parameters refined using 0 restraints END WGHT 0.0549 0.1627 Q1 1 -0.0918 1.2797 0.7126 11.00000 0.05 0.21 Q2 1 0.6402 0.7675 0.5004 11.00000 0.05 0.21 Q3 1 0.1732 0.9898 0.4770 11.00000 0.05 0.21 Q4 1 0.0332 0.6951 0.4411 11.00000 0.05 0.21 Q5 1 0.5442 0.4727 0.5567 11.00000 0.05 0.20