TITL 2009src0172 in P2(1)/n CELL 0.71073 13.0885 12.5754 14.4854 90.000 110.753 90.000 ZERR 4.00 0.0002 0.0003 0.0003 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O S SE UNIT 80 104 16 8 8 MERG 2 OMIT -3.00 55.00 OMIT 1 1 1 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.09 0.23 0.33 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.017800 3.128200 FVAR 0.25148 MOLE 1 C1 1 0.800146 0.174624 0.165285 11.00000 0.02104 0.01442 = 0.01763 0.00276 0.00819 0.00198 C2 1 0.785350 0.102676 0.087217 11.00000 0.02454 0.01439 = 0.02317 0.00273 0.01124 -0.00092 C3 1 0.878485 0.055972 0.078717 11.00000 0.02706 0.01908 = 0.02582 0.00212 0.01303 0.00239 AFIX 43 H3 2 0.870820 0.006876 0.026840 11.00000 -1.20000 AFIX 0 C4 1 0.982031 0.080159 0.144856 11.00000 0.02571 0.02405 = 0.03358 0.00789 0.01407 0.00766 AFIX 43 H4 2 1.044315 0.048085 0.137296 11.00000 -1.20000 AFIX 0 C5 1 0.995397 0.150547 0.221699 11.00000 0.02176 0.02619 = 0.03375 0.00603 0.00412 -0.00207 AFIX 43 H5 2 1.066501 0.166618 0.266759 11.00000 -1.20000 AFIX 0 C6 1 0.904735 0.197362 0.232556 11.00000 0.02698 0.02326 = 0.01944 0.00161 0.00318 -0.00147 AFIX 43 H6 2 0.913421 0.244997 0.285708 11.00000 -1.20000 AFIX 0 C7 1 0.671541 0.367910 0.133065 11.00000 0.02754 0.01590 = 0.02638 0.00041 0.01409 0.00307 C8 1 0.634482 0.355672 0.021775 11.00000 0.04625 0.02275 = 0.02584 0.00685 0.01646 0.00715 AFIX 137 H8A 2 0.568243 0.311956 -0.001517 11.00000 -1.50000 H8B 2 0.692332 0.321222 0.004333 11.00000 -1.50000 H8C 2 0.618942 0.425937 -0.009349 11.00000 -1.50000 AFIX 0 C9 1 0.582171 0.419604 0.163180 11.00000 0.03210 0.03185 = 0.03666 -0.00102 0.01762 0.00734 AFIX 137 H9A 2 0.565907 0.490629 0.133760 11.00000 -1.50000 H9B 2 0.607360 0.425522 0.235259 11.00000 -1.50000 H9C 2 0.516027 0.375760 0.139804 11.00000 -1.50000 AFIX 0 C10 1 0.777855 0.431248 0.174694 11.00000 0.03327 0.01928 = 0.04458 0.00096 0.01817 -0.00356 AFIX 137 H10A 2 0.834048 0.397915 0.154145 11.00000 -1.50000 H10B 2 0.802254 0.432095 0.246938 11.00000 -1.50000 H10C 2 0.765378 0.504315 0.149669 11.00000 -1.50000 AFIX 0 C21 1 0.690353 -0.148455 -0.120067 11.00000 0.01720 0.01302 = 0.02193 -0.00483 0.00568 -0.00309 C22 1 0.697529 -0.218115 -0.193606 11.00000 0.01670 0.01727 = 0.01417 -0.00107 0.00414 -0.00248 C23 1 0.710957 -0.327315 -0.176077 11.00000 0.02045 0.01633 = 0.01786 -0.00131 0.00460 0.00074 AFIX 43 H23 2 0.718267 -0.372909 -0.225663 11.00000 -1.20000 AFIX 0 C24 1 0.713700 -0.369597 -0.087184 11.00000 0.02533 0.01404 = 0.02381 0.00343 0.00810 0.00343 AFIX 43 H24 2 0.723070 -0.443864 -0.075157 11.00000 -1.20000 AFIX 0 C25 1 0.702523 -0.301671 -0.015645 11.00000 0.02824 0.02224 = 0.01673 0.00313 0.00428 0.00074 AFIX 43 H25 2 0.701572 -0.330285 0.044742 11.00000 -1.20000 AFIX 0 C26 1 0.692777 -0.193130 -0.031105 11.00000 0.02472 0.02206 = 0.01783 -0.00036 0.00616 -0.00099 AFIX 43 H26 2 0.687634 -0.148101 0.019728 11.00000 -1.20000 AFIX 0 C27 1 0.548717 -0.184155 -0.393459 11.00000 0.01915 0.01655 = 0.01620 0.00025 0.00474 0.00103 C28 1 0.549009 -0.150502 -0.494916 11.00000 0.03232 0.02366 = 0.01845 0.00233 0.01108 -0.00154 AFIX 137 H28A 2 0.590741 -0.202224 -0.517853 11.00000 -1.50000 H28B 2 0.582752 -0.080149 -0.489938 11.00000 -1.50000 H28C 2 0.473722 -0.147587 -0.541913 11.00000 -1.50000 AFIX 0 C29 1 0.508683 -0.297999 -0.395676 11.00000 0.02464 0.02199 = 0.02536 -0.00132 0.00621 -0.00431 AFIX 137 H29A 2 0.434937 -0.304217 -0.445081 11.00000 -1.50000 H29B 2 0.507214 -0.317001 -0.330545 11.00000 -1.50000 H29C 2 0.558102 -0.346132 -0.412829 11.00000 -1.50000 AFIX 0 C30 1 0.482151 -0.106701 -0.355693 11.00000 0.02053 0.02840 = 0.02081 0.00142 0.00771 0.00358 AFIX 137 H30A 2 0.406404 -0.105364 -0.401843 11.00000 -1.50000 H30B 2 0.513666 -0.035280 -0.350470 11.00000 -1.50000 H30C 2 0.483783 -0.129888 -0.290595 11.00000 -1.50000 AFIX 0 O1 3 0.593232 0.174318 0.142103 11.00000 0.02476 0.02499 = 0.02753 -0.00369 0.01366 -0.00578 O2 3 0.725656 0.252436 0.295014 11.00000 0.04097 0.03387 = 0.01753 0.00045 0.01431 -0.00024 O21 3 0.751409 -0.252266 -0.348401 11.00000 0.02499 0.01851 = 0.02579 -0.00204 0.01420 0.00248 O22 3 0.725844 -0.066532 -0.304536 11.00000 0.02639 0.01585 = 0.02557 -0.00126 0.01214 -0.00401 S3 4 0.691213 -0.176548 -0.312429 11.00000 0.01958 0.01383 = 0.01809 -0.00035 0.00882 -0.00101 S4 4 0.690404 0.236617 0.189425 11.00000 0.02411 0.01928 = 0.01682 -0.00044 0.01040 -0.00085 SE1 5 0.640709 0.066009 -0.005423 11.00000 0.02196 0.01922 = 0.02218 -0.00493 0.00784 -0.00088 SE2 5 0.682594 0.005043 -0.139313 11.00000 0.03297 0.01372 = 0.02007 -0.00208 0.01058 -0.00086 HKLF 4 REM 2009src0172 in P2(1)/n REM R1 = 0.0366 for 3980 Fo > 4sig(Fo) and 0.0565 for all 5099 data REM 259 parameters refined using 0 restraints END WGHT 0.0166 3.1889 REM Highest difference peak 0.445, deepest hole -0.649, 1-sigma level 0.109 Q1 1 0.6813 0.1271 -0.1390 11.00000 0.05 0.45 Q2 1 0.9159 0.2623 0.3654 11.00000 0.05 0.44 Q3 1 0.5541 0.0669 -0.0837 11.00000 0.05 0.43 Q4 1 0.6424 -0.0614 -0.0060 11.00000 0.05 0.38 Q5 1 0.6808 -0.3278 -0.0662 11.00000 0.05 0.38 Q6 1 0.5791 -0.1384 -0.5775 11.00000 0.05 0.37 Q7 1 0.9472 0.4082 0.2638 11.00000 0.05 0.37 Q8 1 1.0759 -0.0281 0.1011 11.00000 0.05 0.36 Q9 1 0.9820 0.1158 0.1812 11.00000 0.05 0.36 Q10 1 0.9375 0.3091 0.3377 11.00000 0.05 0.36