TITL s92 in P-1 CELL 0.71073 7.4038 7.5670 10.7531 89.924 72.445 73.549 ZERR 2.00 0.0005 0.0006 0.0011 0.004 0.004 0.006 LATT 1 SFAC C H N O UNIT 22 20 4 10 MERG 2 OMIT 1 0 1 SHEL 7 0.8 FMAP 2 PLAN 10 TEMP -153 SIZE 0.02 0.02 0.30 ACTA BOND $H L.S. 9 WGHT 0.042100 0.511700 EXTI 0.029451 FVAR 0.54586 O1 4 0.349769 0.083370 0.369645 11.00000 0.03648 0.03236 = 0.04011 0.01057 -0.01432 -0.01444 O2 4 0.138302 0.069127 0.744788 11.00000 0.01970 0.03382 = 0.02290 -0.00401 -0.00602 -0.00557 O3 4 -0.181445 0.186581 0.867826 11.00000 0.01846 0.04223 = 0.03308 0.00084 -0.00652 -0.00678 O4 4 0.143375 0.502787 1.338660 11.00000 0.03667 0.03606 = 0.02899 -0.00699 -0.00715 -0.00668 O5 4 0.445912 0.407539 1.208733 11.00000 0.02551 0.04487 = 0.03526 -0.00132 -0.01244 -0.01098 N1 3 0.236167 -0.092679 0.540686 11.00000 0.02714 0.02469 = 0.02229 0.00022 -0.00670 -0.00447 N2 3 0.268627 0.422647 1.236311 11.00000 0.02792 0.02290 = 0.02354 -0.00143 -0.00537 -0.00294 C1 1 0.357670 -0.055628 0.426623 11.00000 0.02793 0.02858 = 0.02824 0.00247 -0.01257 -0.01126 C2 1 0.492420 -0.255306 0.401219 11.00000 0.03027 0.02591 = 0.02925 -0.00179 -0.00535 -0.00995 C3 1 0.352072 -0.287821 0.533632 11.00000 0.02665 0.02663 = 0.02821 0.00127 -0.00665 -0.00572 C4 1 0.069024 0.022855 0.639296 11.00000 0.02151 0.03341 = 0.02782 -0.00373 -0.01193 -0.00416 C5 1 -0.006071 0.153839 0.854576 11.00000 0.02085 0.02247 = 0.02407 0.00282 -0.00702 -0.00511 C6 1 0.072076 0.208152 0.956571 11.00000 0.01939 0.01957 = 0.02649 0.00671 -0.01029 -0.00634 C7 1 0.276076 0.174814 0.934688 11.00000 0.01956 0.02535 = 0.02402 0.00104 -0.00447 -0.00382 C8 1 0.341746 0.243394 1.027012 11.00000 0.01983 0.02606 = 0.02520 0.00186 -0.00622 -0.00317 C9 1 0.201367 0.340798 1.140262 11.00000 0.02575 0.01953 = 0.02768 0.00253 -0.01150 -0.00467 C10 1 -0.001407 0.369900 1.166592 11.00000 0.02405 0.02814 = 0.01951 -0.00018 -0.00144 -0.00484 C11 1 -0.065337 0.304565 1.072693 11.00000 0.01969 0.02201 = 0.02728 0.00640 -0.00656 -0.00136 H2A 2 0.631853 -0.260621 0.397636 11.00000 0.05214 H2B 2 0.499311 -0.344834 0.322584 11.00000 0.05304 H3A 2 0.397842 -0.308587 0.618185 11.00000 0.04311 H3B 2 0.276659 -0.378393 0.525977 11.00000 0.02236 H4A 2 0.006037 0.138902 0.603390 11.00000 0.04321 H4B 2 -0.026865 -0.049029 0.675523 11.00000 0.02111 H7 2 0.368279 0.120055 0.856411 11.00000 0.02174 H8 2 0.475415 0.221527 1.012542 11.00000 0.04595 H10 2 -0.087571 0.442019 1.245155 11.00000 0.02744 H11 2 -0.207291 0.326803 1.086568 11.00000 0.04381 HKLF 4 REM s92 in P-1 REM R1 = 0.0759 for 1260 Fo > 4sig(Fo) and 0.1517 for all 2231 data REM 204 parameters refined using 0 restraints END WGHT 0.0421 0.5094 REM Highest difference peak 0.293, deepest hole -0.321, 1-sigma level 0.071 Q1 1 0.3636 -0.0394 0.6612 11.00000 0.05 0.29 Q2 1 0.1715 0.0515 0.4138 11.00000 0.05 0.26 Q3 1 0.3225 0.4636 1.3642 11.00000 0.05 0.26 Q4 1 0.6678 0.2661 1.0020 11.00000 0.05 0.26 Q5 1 -0.1760 0.1320 0.7355 11.00000 0.05 0.25 Q6 1 0.1068 0.2220 0.9228 11.00000 0.05 0.24 Q7 1 -0.3162 0.1813 0.7845 11.00000 0.05 0.24 Q8 1 0.2449 -0.0308 0.3185 11.00000 0.05 0.24 Q9 1 -0.0937 -0.0068 0.6866 11.00000 0.05 0.23 Q10 1 -0.2972 0.1309 0.7808 11.00000 0.05 0.23