TITL 06skc0060p-1 in P-1 CELL 0.71073 6.5398 9.4992 10.2235 91.506 91.388 107.346 ZERR 2.00 0.0002 0.0004 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 20 40 4 10 MERG 2 OMIT -3.00 55.00 OMIT 0 0 3 OMIT 1 0 1 OMIT 0 0 1 OMIT 0 1 3 OMIT 1 -1 2 OMIT 1 0 0 DFIX 0.84 0.02 O1W H1W O1W H2W DANG 1.35 0.02 H1W H2W HTAB O1W O1A EQIV_$1 -x, -y, -z+1 HTAB N21 O1B_$1 EQIV_$2 x+1, y, z HTAB O1W O1B_$2 FMAP 2 PLAN 10 SIZE 0.21 0.28 0.39 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.049100 0.280600 EXTI 0.031929 FVAR 1.74886 MOLE 1 C1 1 0.248053 0.159998 0.338316 11.00000 0.01898 0.02021 = 0.01894 0.00013 0.00141 0.00196 C2 1 0.122076 0.098439 0.208526 11.00000 0.02175 0.02088 = 0.01929 -0.00121 0.00126 0.00424 AFIX 13 H2 2 0.051321 0.172449 0.178662 11.00000 -1.20000 AFIX 0 C3 1 0.274570 0.081907 0.102810 11.00000 0.02546 0.02496 = 0.02119 -0.00298 0.00142 0.00556 AFIX 23 H3A 2 0.349480 0.010451 0.130085 11.00000 -1.20000 H3B 2 0.192043 0.043322 0.020350 11.00000 -1.20000 AFIX 0 C4 1 0.436257 0.228491 0.080228 11.00000 0.03066 0.02328 = 0.01806 0.00021 0.00328 0.00487 C5 1 0.794441 0.351811 0.035929 11.00000 0.03059 0.03329 = 0.03804 -0.00214 0.00523 0.00158 AFIX 137 H5A 2 0.743294 0.414992 -0.022712 11.00000 -1.50000 H5B 2 0.919861 0.331204 -0.000990 11.00000 -1.50000 H5C 2 0.834096 0.402190 0.121830 11.00000 -1.50000 AFIX 0 C22 1 -0.408129 -0.159966 0.302087 11.00000 0.01759 0.02142 = 0.02239 -0.00038 -0.00096 0.00713 AFIX 23 H22A 2 -0.519955 -0.144248 0.359268 11.00000 -1.20000 H22B 2 -0.470467 -0.181906 0.211938 11.00000 -1.20000 AFIX 0 C23 1 -0.220365 -0.021211 0.303821 11.00000 0.02002 0.01925 = 0.02264 -0.00142 0.00086 0.00611 AFIX 23 H23A 2 -0.267891 0.060842 0.269593 11.00000 -1.20000 H23B 2 -0.165691 0.005752 0.395055 11.00000 -1.20000 AFIX 0 C25 1 0.023612 -0.162226 0.276736 11.00000 0.01805 0.02436 = 0.02359 -0.00198 0.00150 0.00851 AFIX 23 H25A 2 0.075696 -0.137102 0.368643 11.00000 -1.20000 H25B 2 0.143687 -0.174925 0.225369 11.00000 -1.20000 AFIX 0 C26 1 -0.160161 -0.305030 0.270679 11.00000 0.02362 0.02106 = 0.02236 -0.00307 0.00250 0.00958 AFIX 23 H26A 2 -0.208677 -0.331968 0.178425 11.00000 -1.20000 H26B 2 -0.110532 -0.385537 0.306349 11.00000 -1.20000 AFIX 0 C27 1 -0.525329 -0.425363 0.342512 11.00000 0.02527 0.02136 = 0.02753 -0.00122 -0.00102 0.00011 AFIX 137 H27A 2 -0.582200 -0.446890 0.252217 11.00000 -1.50000 H27B 2 -0.638050 -0.412795 0.398978 11.00000 -1.50000 H27C 2 -0.476436 -0.507293 0.372846 11.00000 -1.50000 AFIX 0 N21 3 -0.342179 -0.287445 0.347815 11.00000 0.01937 0.01754 = 0.01862 -0.00172 -0.00069 0.00441 AFIX 13 H21 2 -0.294484 -0.267535 0.434714 11.00000 -1.20000 AFIX 0 N24 3 -0.048363 -0.042575 0.223915 11.00000 0.01829 0.01972 = 0.01999 -0.00106 0.00153 0.00464 O1A 4 0.416015 0.130045 0.364201 11.00000 0.02403 0.03811 = 0.03088 -0.00939 -0.00317 0.01433 O1B 4 0.166146 0.236376 0.411962 11.00000 0.02466 0.02461 = 0.02172 -0.00481 -0.00238 0.00913 O4A 4 0.626731 0.214979 0.050144 11.00000 0.02592 0.02676 = 0.03416 -0.00173 0.00544 0.00361 O4B 4 0.398421 0.345690 0.086131 11.00000 0.03690 0.03242 = 0.04507 0.00525 0.01308 0.01249 MOLE 2 O1W 4 0.815460 0.354328 0.390181 11.00000 0.03220 0.03066 = 0.07669 -0.00796 -0.00803 0.01471 H1W 2 0.703500 0.280901 0.382114 11.00000 0.07783 H2W 2 0.921353 0.324737 0.392088 11.00000 0.05785 HKLF 4 REM 06skc0060p-1 in P-1 REM R1 = 0.0441 for 2117 Fo > 4sig(Fo) and 0.0653 for all 2778 data REM 165 parameters refined using 3 restraints END WGHT 0.0491 0.2806 REM Highest difference peak 0.345, deepest hole -0.244, 1-sigma level 0.047 Q1 1 0.1672 0.1560 0.1138 11.00000 0.05 0.35 Q2 1 0.1979 0.0406 0.2040 11.00000 0.05 0.29 Q3 1 0.1811 0.1349 0.2772 11.00000 0.05 0.27 Q4 1 0.3821 0.4354 0.0657 11.00000 0.05 0.26 Q5 1 0.4437 0.0788 0.4196 11.00000 0.05 0.25 Q6 1 0.9563 0.4070 0.1199 11.00000 0.05 0.24 Q7 1 -0.2975 -0.1023 0.2942 11.00000 0.05 0.23 Q8 1 -0.0144 -0.1013 0.2395 11.00000 0.05 0.19 Q9 1 -0.1069 -0.0238 0.2770 11.00000 0.05 0.19 Q10 1 0.1606 0.0838 0.0124 11.00000 0.05 0.19