TITL 2005slh0248 in P-1 CELL 0.71073 8.1560 14.1030 16.3800 90.940 99.310 100.910 ZERR 2.00 0.0020 0.0040 0.0060 0.020 0.020 0.020 LATT 1 SFAC C H N BR I UNIT 36 30 12 16 10 MERG 2 OMIT -3.00 55.00 OMIT 1 1 0 OMIT -1 -1 1 OMIT 1 -2 1 FMAP 2 PLAN 5 SIZE 0.02 0.04 0.46 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.047700 10.578200 EXTI 0.000306 FVAR 0.20741 MOLE 1 C1 1 1.084778 0.199757 0.358578 11.00000 0.01892 0.03506 = 0.02902 0.00144 0.01116 0.00634 C2 1 1.011480 0.059431 0.284196 11.00000 0.02591 0.01990 = 0.03010 0.00557 0.01193 0.00656 C3 1 0.920203 0.191769 0.232438 11.00000 0.02193 0.02273 = 0.02731 0.00390 0.01086 0.00536 C4 1 1.168704 0.254430 0.435855 11.00000 0.02289 0.02952 = 0.02479 0.00282 0.00619 0.01014 C5 1 1.243641 0.208069 0.501515 11.00000 0.03711 0.05457 = 0.02253 -0.00073 0.00392 0.02139 AFIX 43 H5 2 1.243393 0.140697 0.498949 11.00000 -1.20000 AFIX 0 C6 1 1.321407 0.268918 0.573442 11.00000 0.04116 0.14894 = 0.02701 0.01878 0.00205 0.03790 AFIX 43 H6 2 1.381652 0.242730 0.619392 11.00000 -1.20000 AFIX 0 C7 1 1.309764 0.366525 0.576896 11.00000 0.03568 0.11372 = 0.05782 -0.04310 0.00248 0.00336 AFIX 43 H7 2 1.359076 0.405876 0.625564 11.00000 -1.20000 AFIX 0 C8 1 1.231526 0.403149 0.513528 11.00000 0.07582 0.05949 = 0.06446 -0.04507 0.01110 -0.00967 AFIX 43 H8 2 1.223548 0.469423 0.516331 11.00000 -1.20000 AFIX 0 C9 1 1.002605 -0.046355 0.278008 11.00000 0.02302 0.02439 = 0.02368 -0.00339 0.00958 0.00924 C10 1 1.077943 -0.095524 0.337690 11.00000 0.02353 0.03647 = 0.03342 -0.00287 0.00204 0.00276 AFIX 43 H10 2 1.146044 -0.061722 0.385796 11.00000 -1.20000 AFIX 0 C11 1 1.057035 -0.195099 0.329581 11.00000 0.04469 0.05099 = 0.05381 0.01888 0.00622 0.02387 AFIX 43 H11 2 1.110990 -0.229877 0.371589 11.00000 -1.20000 AFIX 0 C12 1 0.954671 -0.244122 0.258195 11.00000 0.05854 0.02749 = 0.07173 0.00319 0.01580 0.01238 AFIX 43 H12 2 0.938765 -0.312437 0.251178 11.00000 -1.20000 AFIX 0 C13 1 0.879804 -0.192670 0.200124 11.00000 0.05278 0.02332 = 0.05392 -0.00294 -0.00195 0.00008 AFIX 43 H13 2 0.808914 -0.224806 0.152009 11.00000 -1.20000 AFIX 0 C14 1 0.829115 0.238509 0.166652 11.00000 0.01983 0.02206 = 0.02319 0.00224 0.00175 -0.00265 C15 1 0.756343 0.190036 0.091984 11.00000 0.02580 0.03022 = 0.02654 -0.00250 0.00430 -0.00872 AFIX 43 H15 2 0.759397 0.123777 0.082660 11.00000 -1.20000 AFIX 0 C16 1 0.675632 0.243458 0.028722 11.00000 0.01671 0.13461 = 0.02738 0.00455 0.00226 -0.02128 AFIX 43 H16 2 0.627369 0.213733 -0.024397 11.00000 -1.20000 AFIX 0 C17 1 0.669273 0.340309 0.046705 11.00000 0.03050 0.09868 = 0.09065 0.06622 0.00993 0.01512 AFIX 43 H17 2 0.616057 0.376482 0.005600 11.00000 -1.20000 AFIX 0 C18 1 0.735934 0.380468 0.119346 11.00000 0.04879 0.05680 = 0.09962 0.04947 0.02491 0.03057 AFIX 43 H18 2 0.726803 0.445348 0.130776 11.00000 -1.20000 AFIX 0 N1 3 0.997540 0.246639 0.300674 11.00000 0.02378 0.02282 = 0.02079 -0.00176 0.00175 0.00252 N2 3 1.099523 0.107202 0.351948 11.00000 0.02321 0.02733 = 0.02241 0.00027 0.00462 0.00562 N3 3 0.917985 0.097271 0.220901 11.00000 0.02417 0.02186 = 0.02733 -0.00542 0.00588 0.00110 N4 3 1.161150 0.348692 0.443580 11.00000 0.04274 0.04250 = 0.03872 -0.00374 0.01078 0.01766 AFIX 3 H4 2 1.108640 0.375662 0.401670 11.00000 -1.20000 AFIX 0 N5 3 0.905219 -0.094692 0.210028 11.00000 0.03415 0.03130 = 0.03946 0.00171 0.00304 0.01147 AFIX 3 H5A 2 0.856789 -0.061972 0.171008 11.00000 -1.20000 AFIX 0 N6 3 0.816457 0.334356 0.178348 11.00000 0.03927 0.02654 = 0.05621 -0.00324 0.00811 -0.00038 AFIX 3 H6A 2 0.862887 0.365356 0.226008 11.00000 -1.20000 AFIX 0 MOLE 2 BR1 4 0.555353 0.165481 0.779341 11.00000 0.04142 0.04584 = 0.03529 0.01039 0.00565 0.01096 I1 5 0.584583 -0.015519 0.791263 11.00000 0.03121 0.05658 = 0.03207 0.00765 0.00631 0.00495 MOLE 3 BR8 4 0.783759 0.038829 0.433944 11.00000 0.02915 0.05226 = 0.04342 0.01066 0.01596 0.00993 I6 5 0.500000 0.000000 0.500000 10.50000 0.02359 0.03397 = 0.03451 0.00553 0.00466 0.00973 MOLE 4 BR2 4 0.360568 0.220083 0.191314 11.00000 0.03588 0.06741 = 0.03545 0.00912 0.00675 0.00386 BR3 4 0.738756 0.333170 0.494854 11.00000 0.05001 0.06099 = 0.03804 0.00708 0.00247 0.01079 I2 5 0.561382 0.283481 0.349704 11.00000 0.03136 0.04882 = 0.03761 0.00959 0.01139 0.00953 MOLE 5 BR5 4 -0.016841 0.511495 0.330335 11.00000 0.04456 0.03003 = 0.04009 0.00415 0.00784 0.01228 BR6 4 0.534879 0.585549 0.178430 11.00000 0.03708 0.05622 = 0.05765 0.00040 0.00814 0.00678 I4 5 0.267145 0.546165 0.253680 11.00000 0.03418 0.03119 = 0.03570 -0.00170 -0.00346 0.00738 MOLE 6 BR4 4 0.993591 0.608349 0.080229 11.00000 0.04746 0.03462 = 0.04151 0.00041 0.02047 0.00563 I3 5 0.813087 0.675152 -0.044751 11.00000 0.03543 0.04917 = 0.04587 -0.00540 0.01018 0.00118 MOLE 7 BR7 4 0.684432 0.936585 0.031192 11.00000 0.03334 0.04661 = 0.03171 0.00037 0.00424 0.00547 I5 5 1.000000 1.000000 0.000000 10.50000 0.03769 0.03387 = 0.02581 -0.00099 0.00248 0.01138 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM 2005slh0248 in P-1 REM R1 = 0.0517 for 4961 Fo > 4sig(Fo) and 0.1154 for all 8316 data REM 338 parameters refined using 0 restraints END WGHT 0.0477 10.5795 REM Highest difference peak 2.021, deepest hole -2.051, 1-sigma level 0.242 Q1 1 0.9312 0.5991 0.0437 11.00000 0.05 2.02 Q2 1 0.4746 0.0546 0.7180 11.00000 0.05 2.01 Q3 1 0.5169 0.1400 0.7491 11.00000 0.05 1.81 Q4 1 1.0222 0.5964 0.1012 11.00000 0.05 1.68 Q5 1 0.5901 0.1481 0.8009 11.00000 0.05 1.67