TITL 2009src0461p-1 in P-1 CELL 0.71073 6.1693 7.0845 10.3537 87.871 74.394 69.471 ZERR 2.00 0.0005 0.0006 0.0008 0.005 0.005 0.005 LATT 1 SFAC C N O S H UNIT 16 6 2 2 10 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EADP C2b C3b C4b EADP C1 C2 C3 C4 EQIV_$1 x-1, y, z HTAB N12 N6_$1 EQIV_$2 -x+1, -y+1, -z+1 HTAB N12 N11_$2 FMAP 2 PLAN 10 SIZE 0.01 0.06 0.11 ACTA BOND $H L.S. 25 TEMP -153.00 WGHT 0.000000 0.738900 FVAR 0.89435 0.61732 PART 1 C1 1 1.152563 0.205007 -0.100200 21.00000 0.03086 0.02562 = 0.01773 -0.00235 -0.00697 -0.00907 C2 1 1.064860 0.196141 -0.212974 21.00000 0.03086 0.02562 = 0.01773 -0.00235 -0.00697 -0.00907 AFIX 43 H2 5 0.902455 0.217280 -0.209321 21.00000 -1.20000 AFIX 0 C3 1 1.475929 0.125253 -0.307019 21.00000 0.03086 0.02562 = 0.01773 -0.00235 -0.00697 -0.00907 AFIX 43 H3 5 1.626224 0.091606 -0.373325 21.00000 -1.20000 AFIX 0 C4 1 1.264150 0.149448 -0.334879 21.00000 0.03086 0.02562 = 0.01773 -0.00235 -0.00697 -0.00907 AFIX 43 H4 5 1.248530 0.137376 -0.422722 21.00000 -1.20000 AFIX 0 S1 4 1.439989 0.162454 -0.138847 21.00000 0.01717 0.03282 = 0.02181 -0.00131 -0.00164 -0.00854 PART 2 SAME C1 > S1 C1B 1 1.130698 0.208403 -0.106377 -21.00000 0.00563 0.00996 = 0.02235 0.00362 -0.00744 -0.00149 C2B 1 1.387261 0.165442 -0.139017 -21.00000 0.02116 0.03352 = 0.02285 0.00095 0.00384 -0.01317 AFIX 43 H2B 5 1.476725 0.158366 -0.076136 -21.00000 -1.20000 AFIX 0 C3B 1 1.309625 0.149626 -0.347461 -21.00000 0.02116 0.03352 = 0.02285 0.00095 0.00384 -0.01317 AFIX 43 H3B 5 1.338664 0.130709 -0.441782 -21.00000 -1.20000 AFIX 0 C4B 1 1.485893 0.134703 -0.285184 -21.00000 0.02116 0.03352 = 0.02285 0.00095 0.00384 -0.01317 AFIX 43 H4B 5 1.650206 0.107922 -0.331191 -21.00000 -1.20000 AFIX 0 S1B 4 1.035165 0.205680 -0.235887 -21.00000 0.02672 0.03004 = 0.01753 -0.00128 -0.00673 -0.01059 PART 0 C8 1 0.655971 0.331595 0.191811 11.00000 0.02235 0.02162 = 0.01930 -0.00046 -0.00262 -0.00845 C5 1 0.995525 0.255841 0.033699 11.00000 0.02112 0.01870 = 0.02336 0.00039 -0.00747 -0.00632 C10 1 0.827468 0.352689 0.381005 11.00000 0.01914 0.02782 = 0.02384 0.00181 -0.00582 -0.00847 C7 1 0.839724 0.327082 0.244562 11.00000 0.01889 0.02423 = 0.02082 0.00025 -0.00386 -0.00832 N11 2 0.817084 0.371508 0.493199 11.00000 0.02622 0.04649 = 0.02226 0.00085 -0.00436 -0.01476 N12 2 0.422002 0.373388 0.242269 11.00000 0.01975 0.03901 = 0.02529 -0.00783 -0.00390 -0.01128 N6 2 1.054065 0.279682 0.140622 11.00000 0.02242 0.02253 = 0.01805 -0.00075 -0.00442 -0.00785 O9 3 0.752514 0.286108 0.056859 11.00000 0.02165 0.02781 = 0.01913 -0.00172 -0.00683 -0.00849 H12B 5 0.336394 0.348451 0.195264 11.00000 0.03074 H12A 5 0.348341 0.432278 0.325746 11.00000 0.06177 HKLF 4 REM 2009src0461p-1 in P-1 REM R1 = 0.0642 for 1358 Fo > 4sig(Fo) and 0.0970 for all 1849 data REM 142 parameters refined using 10 restraints END WGHT 0.0000 0.7368 REM Highest difference peak 0.306, deepest hole -0.358, 1-sigma level 0.074 Q1 1 1.4053 0.0733 -0.3143 11.00000 0.05 0.31 Q2 1 0.7836 0.3408 0.3128 11.00000 0.05 0.29 Q3 1 1.5400 0.2511 -0.1363 11.00000 0.05 0.26 Q4 1 0.8371 0.1361 -0.1805 11.00000 0.05 0.25 Q5 1 0.9565 0.5041 0.3971 11.00000 0.05 0.25 Q6 1 0.6987 0.2703 0.1179 11.00000 0.05 0.25 Q7 1 0.3617 0.4130 0.2030 11.00000 0.05 0.24 Q8 1 0.6457 0.2938 0.0179 11.00000 0.05 0.24 Q9 1 1.0549 0.1774 -0.0254 11.00000 0.05 0.23 Q10 1 1.0653 0.2637 -0.1442 11.00000 0.05 0.23