TITL 2005slh0421 in P-1 CELL 0.71073 9.2767 10.4672 15.0969 79.283 84.701 65.476 ZERR 1.00 0.0011 0.0024 0.0013 0.013 0.008 0.016 LATT 1 SFAC C H N O P S NI UNIT 56 48 8 4 2 4 1 MERG 2 OMIT -3.00 55.00 OMIT 0 0 3 OMIT 6 6 3 FMAP 2 PLAN 5 SIZE 0.02 0.04 0.12 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.034000 1.145500 EXTI 0.005595 FVAR 0.64554 C1 1 0.649487 0.975113 0.572051 11.00000 0.02875 0.01955 = 0.03667 -0.00128 -0.00501 -0.01097 AFIX 137 H1A 2 0.640550 0.992461 0.506315 11.00000 -1.50000 H1B 2 0.708295 1.025810 0.588927 11.00000 -1.50000 H1C 2 0.543309 1.009353 0.599775 11.00000 -1.50000 AFIX 0 C2 1 0.799193 0.566305 0.681952 11.00000 0.02094 0.01864 = 0.02077 -0.00606 -0.00206 -0.01085 C3 1 0.784752 0.519822 0.773861 11.00000 0.02353 0.02380 = 0.02166 -0.00772 0.00339 -0.00955 AFIX 43 H3 2 0.690163 0.568622 0.805650 11.00000 -1.20000 AFIX 0 C4 1 0.905795 0.404121 0.819138 11.00000 0.03307 0.02635 = 0.02094 -0.00342 -0.00211 -0.01113 AFIX 43 H4 2 0.893737 0.373268 0.881571 11.00000 -1.20000 AFIX 0 C5 1 1.045824 0.332266 0.773588 11.00000 0.02579 0.01795 = 0.03428 -0.00690 -0.00850 -0.00635 C6 1 1.065039 0.379238 0.682883 11.00000 0.02180 0.02494 = 0.03229 -0.01304 0.00162 -0.00923 AFIX 43 H6 2 1.161712 0.332738 0.652060 11.00000 -1.20000 AFIX 0 C7 1 0.941386 0.495104 0.637468 11.00000 0.02410 0.02621 = 0.02336 -0.00878 0.00274 -0.01373 AFIX 43 H7 2 0.953885 0.526317 0.575142 11.00000 -1.20000 AFIX 0 C8 1 1.306207 0.144449 0.781732 11.00000 0.03383 0.02998 = 0.06266 -0.00991 -0.01047 0.00189 AFIX 137 H8A 2 1.289849 0.108647 0.729654 11.00000 -1.50000 H8B 2 1.375057 0.064611 0.824789 11.00000 -1.50000 H8C 2 1.356108 0.211315 0.761598 11.00000 -1.50000 AFIX 0 C9 1 0.717187 0.452494 0.237329 11.00000 0.01744 0.02072 = 0.01761 -0.00593 0.00106 -0.01026 C10 1 0.852638 0.321475 0.258210 11.00000 0.02143 0.02217 = 0.02095 -0.00451 -0.00099 -0.01185 C11 1 0.785754 0.331771 0.406437 11.00000 0.01908 0.02037 = 0.02050 -0.00670 0.00172 -0.01076 C12 1 0.672302 0.536032 0.145603 11.00000 0.02571 0.02030 = 0.02025 -0.00592 -0.00016 -0.00963 C13 1 0.785422 0.552464 0.081286 11.00000 0.02691 0.02655 = 0.02445 -0.00774 0.00376 -0.01190 AFIX 43 H13 2 0.894673 0.508356 0.095686 11.00000 -1.20000 AFIX 0 C14 1 0.738178 0.632880 -0.003196 11.00000 0.03893 0.02859 = 0.02742 -0.00863 0.00761 -0.01328 AFIX 43 H14 2 0.815201 0.644314 -0.046185 11.00000 -1.20000 AFIX 0 C15 1 0.578623 0.696873 -0.025311 11.00000 0.04914 0.02852 = 0.01941 -0.00295 -0.00253 -0.00969 AFIX 43 H15 2 0.546783 0.750368 -0.083596 11.00000 -1.20000 AFIX 0 C16 1 0.466999 0.682172 0.037884 11.00000 0.02889 0.03554 = 0.02310 -0.00647 -0.00651 -0.00492 AFIX 43 H16 2 0.357879 0.726961 0.023196 11.00000 -1.20000 AFIX 0 C17 1 0.512774 0.602325 0.122968 11.00000 0.02734 0.03131 = 0.02352 -0.00879 0.00097 -0.01071 AFIX 43 H17 2 0.434748 0.592946 0.165910 11.00000 -1.20000 AFIX 0 C18 1 0.956892 0.235897 0.191215 11.00000 0.02297 0.02053 = 0.02069 -0.00384 0.00092 -0.00899 C19 1 1.119208 0.165072 0.206420 11.00000 0.02438 0.02457 = 0.02099 -0.00486 0.00088 -0.00904 AFIX 43 H19 2 1.162269 0.173552 0.258636 11.00000 -1.20000 AFIX 0 C20 1 1.218103 0.081975 0.145105 11.00000 0.02537 0.02880 = 0.03520 -0.00513 0.00541 -0.00672 AFIX 43 H20 2 1.328604 0.033498 0.155769 11.00000 -1.20000 AFIX 0 C21 1 1.156570 0.069511 0.068761 11.00000 0.04071 0.02765 = 0.02929 -0.01105 0.00986 -0.00770 AFIX 43 H21 2 1.224706 0.014160 0.026440 11.00000 -1.20000 AFIX 0 C22 1 0.994453 0.138418 0.054267 11.00000 0.04371 0.02904 = 0.02589 -0.01020 -0.00503 -0.00816 AFIX 43 H22 2 0.951856 0.128833 0.002247 11.00000 -1.20000 AFIX 0 C23 1 0.894582 0.220784 0.114839 11.00000 0.03116 0.02824 = 0.02703 -0.00666 -0.00748 -0.00987 AFIX 43 H23 2 0.783828 0.267030 0.104593 11.00000 -1.20000 AFIX 0 C24 1 0.273213 0.719275 0.350910 11.00000 0.02247 0.02200 = 0.01837 -0.00465 0.00056 -0.01055 AFIX 43 H24 2 0.355066 0.678564 0.308944 11.00000 -1.20000 AFIX 0 C25 1 0.133296 0.830511 0.318405 11.00000 0.02964 0.02187 = 0.01897 -0.00016 -0.00515 -0.01309 AFIX 43 H25 2 0.120850 0.864517 0.255493 11.00000 -1.20000 AFIX 0 C26 1 0.012218 0.891460 0.378178 11.00000 0.02313 0.01910 = 0.02790 -0.00200 -0.00637 -0.00691 AFIX 43 H26 2 -0.084522 0.967295 0.357319 11.00000 -1.20000 AFIX 0 C27 1 0.036291 0.838374 0.469880 11.00000 0.02114 0.02289 = 0.02426 -0.00796 0.00098 -0.00882 AFIX 43 H27 2 -0.044074 0.877387 0.512984 11.00000 -1.20000 AFIX 0 C28 1 0.179039 0.728033 0.497035 11.00000 0.02193 0.01858 = 0.01684 -0.00463 -0.00102 -0.01119 N1 3 0.648118 0.444903 0.388384 11.00000 0.02175 0.02061 = 0.01923 -0.00462 0.00088 -0.01149 N2 3 0.618601 0.509443 0.302992 11.00000 0.02347 0.02374 = 0.01758 -0.00472 -0.00062 -0.01160 N3 3 0.889306 0.266357 0.344554 11.00000 0.02123 0.02200 = 0.02000 -0.00609 0.00072 -0.01024 N4 3 0.297785 0.666844 0.438955 11.00000 0.01950 0.01782 = 0.01770 -0.00539 -0.00042 -0.00941 O1 4 0.732414 0.824471 0.603179 11.00000 0.02217 0.01989 = 0.02895 -0.00441 -0.00273 -0.01228 O2 4 1.156289 0.215859 0.824417 11.00000 0.03399 0.02605 = 0.04218 -0.00544 -0.01064 -0.00068 P1 5 0.641418 0.719385 0.621682 11.00000 0.01922 0.01883 = 0.01960 -0.00539 -0.00007 -0.00998 S1 6 0.615105 0.678325 0.500114 11.00000 0.02502 0.02291 = 0.01774 -0.00421 -0.00090 -0.01375 S2 6 0.450498 0.794816 0.697979 11.00000 0.02034 0.02438 = 0.02705 -0.00997 0.00337 -0.00928 NI1 7 0.500000 0.500000 0.500000 10.50000 0.01603 0.01708 = 0.01349 -0.00364 0.00010 -0.00651 HKLF 4 REM 2005slh0421 in P-1 REM R1 = 0.0416 for 4790 Fo > 4sig(Fo) and 0.0573 for all 5955 data REM 343 parameters refined using 0 restraints END WGHT 0.0334 1.1545 REM Highest difference peak 0.508, deepest hole -0.375, 1-sigma level 0.071 Q1 1 0.4539 0.6603 0.2249 11.00000 0.05 0.51 Q2 1 0.6126 0.7381 -0.0925 11.00000 0.05 0.46 Q3 1 0.9825 0.2839 0.2399 11.00000 0.05 0.41 Q4 1 0.4363 0.6255 0.3079 11.00000 0.05 0.40 Q5 1 0.5437 0.5261 0.3610 11.00000 0.05 0.40