TITL 2005slh0424 in C2/c CELL 0.71073 25.0178 8.8338 16.5583 90.000 97.264 90.000 ZERR 4.00 0.0010 0.0002 0.0006 0.000 0.002 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N NI I UNIT 160 112 32 4 8 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 5 SIZE 0.02 0.06 0.20 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.051000 28.747902 EXTI 0.000259 FVAR 0.22931 C1 1 0.861104 0.528551 0.362614 11.00000 0.01937 0.01993 = 0.01915 -0.00167 0.00615 -0.00129 C2 1 0.871890 0.392237 0.407496 11.00000 0.02526 0.02646 = 0.02506 -0.00348 0.00080 0.00010 C3 1 0.809530 0.470803 0.488428 11.00000 0.02517 0.02285 = 0.02394 -0.00211 -0.00037 0.00271 C4 1 0.883271 0.573987 0.287077 11.00000 0.02475 0.03515 = 0.02233 0.00613 0.00308 -0.00029 C5 1 0.886124 0.472367 0.221212 11.00000 0.02621 0.02843 = 0.03195 -0.00169 0.00164 0.00375 AFIX 43 H5 2 0.873733 0.371190 0.224609 11.00000 -1.20000 AFIX 0 C6 1 0.906460 0.519746 0.153801 11.00000 0.03463 0.04889 = 0.03066 -0.00299 0.00159 0.00684 AFIX 43 H6 2 0.907870 0.451408 0.109821 11.00000 -1.20000 AFIX 0 C7 1 0.925640 0.668827 0.147523 11.00000 0.03875 0.05392 = 0.03396 0.00951 0.01044 0.00051 AFIX 43 H7 2 0.940307 0.700986 0.100184 11.00000 -1.20000 AFIX 0 C8 1 0.922702 0.765356 0.210526 11.00000 0.03789 0.03985 = 0.03664 0.00527 0.01160 -0.01178 AFIX 43 H8 2 0.935616 0.865955 0.206938 11.00000 -1.20000 AFIX 0 C9 1 0.901303 0.720716 0.280037 11.00000 0.04013 0.03252 = 0.03122 -0.00087 0.00888 -0.00098 AFIX 43 H9 2 0.899033 0.791056 0.322869 11.00000 -1.20000 AFIX 0 C10 1 0.913020 0.277979 0.396470 11.00000 0.03530 0.03140 = 0.02442 -0.00233 0.00153 0.00691 C11 1 0.906846 0.131731 0.426291 11.00000 0.02920 0.02260 = 0.02362 -0.00345 0.00217 0.00531 AFIX 43 H11 2 0.875044 0.106554 0.449189 11.00000 -1.20000 AFIX 0 C12 1 0.945810 0.024716 0.422982 11.00000 0.05702 0.03926 = 0.03962 -0.00526 0.00550 0.01784 AFIX 43 H12 2 0.940685 -0.074284 0.443054 11.00000 -1.20000 AFIX 0 C13 1 0.992649 0.058912 0.390725 11.00000 0.05163 0.06143 = 0.05080 -0.00032 0.01618 0.03296 AFIX 43 H13 2 1.019715 -0.015912 0.388635 11.00000 -1.20000 AFIX 0 C14 1 0.999811 0.205013 0.361145 11.00000 0.04229 0.07025 = 0.04184 0.01319 0.01390 0.01598 AFIX 43 H14 2 1.031780 0.228617 0.338316 11.00000 -1.20000 AFIX 0 C15 1 0.961302 0.314602 0.364666 11.00000 0.03118 0.06518 = 0.02870 0.00231 0.01329 -0.00205 AFIX 43 H15 2 0.967011 0.414220 0.345907 11.00000 -1.20000 AFIX 0 C16 1 0.779762 0.443121 0.559876 11.00000 0.01763 0.01717 = 0.01859 -0.00251 0.00161 0.00254 C17 1 0.782759 0.308999 0.601974 11.00000 0.02720 0.01890 = 0.02853 -0.00206 -0.00075 0.00254 AFIX 43 H17 2 0.803510 0.227017 0.585653 11.00000 -1.20000 AFIX 0 C18 1 0.755138 0.295756 0.668187 11.00000 0.03675 0.02074 = 0.02997 0.00812 -0.00219 -0.00502 AFIX 43 H18 2 0.756518 0.204401 0.698651 11.00000 -1.20000 AFIX 0 C19 1 0.725235 0.417756 0.689834 11.00000 0.03341 0.03981 = 0.02117 0.00381 0.00969 -0.00867 AFIX 43 H19 2 0.705995 0.411580 0.735649 11.00000 -1.20000 AFIX 0 C20 1 0.723748 0.549988 0.643396 11.00000 0.02418 0.02443 = 0.02247 -0.00415 0.01099 0.00066 AFIX 43 H20 2 0.703055 0.633368 0.658179 11.00000 -1.20000 AFIX 0 N1 3 0.801557 0.604710 0.450315 11.00000 0.02499 0.02709 = 0.02570 -0.00388 0.00613 0.00263 N2 3 0.825941 0.629288 0.385579 11.00000 0.02760 0.02886 = 0.02640 -0.00333 0.00947 -0.00136 N3 3 0.843685 0.364670 0.469563 11.00000 0.02613 0.02447 = 0.02559 -0.00061 0.00690 0.00287 N4 3 0.750601 0.563014 0.578599 11.00000 0.01888 0.01566 = 0.01643 0.00179 0.00401 0.00240 I1 5 0.663050 0.618214 0.405454 11.00000 0.02821 0.02145 = 0.02466 0.00196 0.00337 0.00015 NI1 4 0.750000 0.750000 0.500000 10.50000 0.01982 0.01384 = 0.01526 0.00174 0.00742 0.00397 HKLF 4 REM 2005slh0424 in C2/c REM R1 = 0.0416 for 3603 Fo > 4sig(Fo) and 0.0508 for all 4173 data REM 233 parameters refined using 0 restraints END WGHT 0.0511 28.7436 REM Highest difference peak 1.507, deepest hole -0.912, 1-sigma level 0.136 Q1 1 0.8439 0.7713 0.3031 11.00000 0.05 1.51 Q2 1 0.8337 0.5598 0.4280 11.00000 0.05 1.47 Q3 1 0.6888 0.7136 0.6372 11.00000 0.05 1.36 Q4 1 0.8043 0.6963 0.4161 11.00000 0.05 1.33 Q5 1 0.9023 0.3953 0.3798 11.00000 0.05 1.32