TITL 2009src0685a in P2(1)2(1)2(1) CELL 0.71073 9.3572 11.0999 25.9334 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0002 0.0005 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H O UNIT 96 128 60 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 20 SIZE 0.10 0.12 0.20 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.010800 1.727600 FVAR 0.54731 MOLE 1 C1 1 0.495139 0.564475 0.355382 11.00000 0.02370 0.03482 = 0.02026 -0.00305 -0.00154 0.00251 AFIX 13 H1 2 0.414385 0.620079 0.346926 11.00000 -1.20000 AFIX 0 C2 1 0.559563 0.515551 0.305546 11.00000 0.02010 0.03359 = 0.02191 -0.00035 -0.00289 0.00117 AFIX 13 H2 2 0.483657 0.475414 0.284530 11.00000 -1.20000 AFIX 0 C3 1 0.626833 0.618188 0.274704 11.00000 0.02454 0.02974 = 0.01551 -0.00414 -0.00153 0.00367 AFIX 13 H3 2 0.549406 0.670260 0.260223 11.00000 -1.20000 AFIX 0 C4 1 0.725322 0.694428 0.307493 11.00000 0.02386 0.02694 = 0.01724 -0.00098 -0.00210 0.00331 AFIX 13 H4 2 0.814608 0.649015 0.315933 11.00000 -1.20000 AFIX 0 C5 1 0.648501 0.732428 0.356731 11.00000 0.02420 0.03394 = 0.02024 -0.00479 -0.00531 0.00186 AFIX 13 H5 2 0.566036 0.786467 0.348570 11.00000 -1.20000 AFIX 0 C6 1 0.442722 0.466897 0.391231 11.00000 0.03221 0.04121 = 0.02227 0.00220 0.00082 -0.00102 AFIX 23 H6A 2 0.517598 0.404976 0.396232 11.00000 -1.20000 H6B 2 0.417617 0.501353 0.425257 11.00000 -1.20000 AFIX 0 C7 1 0.265605 0.313882 0.389401 11.00000 0.04383 0.03273 = 0.03622 0.00200 0.01390 0.00739 C8 1 0.132427 0.272645 0.363428 11.00000 0.05395 0.03271 = 0.03860 -0.00445 0.01203 -0.00855 AFIX 137 H8A 2 0.156043 0.239589 0.329439 11.00000 -1.50000 H8B 2 0.067066 0.340968 0.359347 11.00000 -1.50000 H8C 2 0.086502 0.210230 0.384399 11.00000 -1.50000 AFIX 0 C9 1 0.678536 0.327999 0.290791 11.00000 0.02877 0.02659 = 0.03431 0.00117 0.01040 -0.00584 C10 1 0.775759 0.238808 0.315231 11.00000 0.03862 0.02700 = 0.05774 0.00584 0.00718 0.00275 AFIX 137 H10A 2 0.726583 0.161199 0.318354 11.00000 -1.50000 H10B 2 0.803394 0.267387 0.349567 11.00000 -1.50000 H10C 2 0.861400 0.229036 0.293884 11.00000 -1.50000 AFIX 0 C11 1 0.638403 0.537874 0.189863 11.00000 0.03930 0.03584 = 0.01937 -0.00670 -0.00496 0.00229 C12 1 0.731552 0.476476 0.151690 11.00000 0.04830 0.04155 = 0.02813 -0.01227 0.00450 -0.00371 AFIX 137 H12A 2 0.725075 0.389074 0.156495 11.00000 -1.50000 H12B 2 0.830699 0.502468 0.156638 11.00000 -1.50000 H12C 2 0.700368 0.497358 0.116739 11.00000 -1.50000 AFIX 0 C13 1 0.899017 0.831225 0.273645 11.00000 0.03565 0.03726 = 0.01942 -0.00748 -0.00167 -0.00290 C14 1 0.914813 0.956259 0.252975 11.00000 0.05090 0.03615 = 0.05786 -0.00016 0.00493 -0.00665 AFIX 137 H14A 2 0.911040 1.014053 0.281510 11.00000 -1.50000 H14B 2 0.837013 0.973060 0.228720 11.00000 -1.50000 H14C 2 1.006741 0.963620 0.235145 11.00000 -1.50000 AFIX 0 C15 1 0.684704 0.861489 0.428652 11.00000 0.02325 0.03156 = 0.01864 -0.00738 0.00269 0.00048 AFIX 13 H15 2 0.581882 0.839334 0.433187 11.00000 -1.20000 AFIX 0 C16 1 0.698421 0.993996 0.414881 11.00000 0.02342 0.03790 = 0.02106 0.00238 -0.00557 0.00078 AFIX 13 H16 2 0.648338 1.007238 0.381292 11.00000 -1.20000 AFIX 0 C17 1 0.937694 0.980703 0.443714 11.00000 0.02250 0.04681 = 0.02323 -0.00308 -0.00096 -0.00291 AFIX 43 H17 2 1.031162 1.014029 0.444762 11.00000 -1.20000 AFIX 0 C18 1 0.909383 0.892871 0.477141 11.00000 0.02240 0.03754 = 0.01964 -0.00297 -0.00264 0.00586 AFIX 43 H18 2 0.979924 0.870493 0.501684 11.00000 -1.20000 AFIX 0 C19 1 0.769660 0.829054 0.476870 11.00000 0.03008 0.02717 = 0.01656 -0.00224 0.00212 0.00210 AFIX 13 H19 2 0.786398 0.740096 0.477707 11.00000 -1.20000 AFIX 0 C20 1 0.636126 1.080843 0.453847 11.00000 0.02842 0.03070 = 0.02844 0.00042 -0.00235 -0.00075 AFIX 23 H20A 2 0.691916 1.078261 0.486264 11.00000 -1.20000 H20B 2 0.638885 1.164090 0.440181 11.00000 -1.20000 AFIX 0 C21 1 0.429175 1.090737 0.505964 11.00000 0.03816 0.06415 = 0.02473 -0.00830 -0.00645 0.00921 C22 1 0.277935 1.048672 0.512046 11.00000 0.03504 0.06390 = 0.03692 0.00125 0.00148 0.00455 AFIX 137 H22A 2 0.261035 1.025800 0.548032 11.00000 -1.50000 H22B 2 0.261370 0.978890 0.489680 11.00000 -1.50000 H22C 2 0.212492 1.113817 0.502403 11.00000 -1.50000 AFIX 0 C23 1 0.706520 0.810886 0.565859 11.00000 0.03445 0.03118 = 0.02041 0.00312 -0.00186 -0.01254 C24 1 0.599063 0.846193 0.605434 11.00000 0.03918 0.04012 = 0.02189 -0.00004 0.00379 -0.01045 AFIX 137 H24A 2 0.510186 0.801522 0.599596 11.00000 -1.50000 H24B 2 0.580207 0.932835 0.602887 11.00000 -1.50000 H24C 2 0.636084 0.827455 0.639862 11.00000 -1.50000 AFIX 0 O1 3 0.601420 0.628508 0.383876 11.00000 0.02985 0.03791 = 0.01741 -0.00243 -0.00206 0.00035 O2 3 0.317893 0.414512 0.367118 11.00000 0.03564 0.03347 = 0.02607 0.00142 0.00093 -0.00489 O3 3 0.322186 0.268584 0.426481 11.00000 0.05084 0.06258 = 0.07298 0.03534 0.00282 0.00720 O4 3 0.666847 0.428494 0.320266 11.00000 0.02352 0.02934 = 0.02614 -0.00188 -0.00285 0.00212 O5 3 0.616336 0.314690 0.250597 11.00000 0.04426 0.02981 = 0.03445 -0.00658 0.00202 -0.01076 O6 3 0.712307 0.570564 0.232806 11.00000 0.02554 0.02731 = 0.01665 -0.00572 -0.00073 0.00105 O7 3 0.513458 0.556184 0.184884 11.00000 0.03862 0.07960 = 0.03110 -0.02023 -0.01440 0.01249 O8 3 0.758807 0.802991 0.279564 11.00000 0.02754 0.02716 = 0.02365 -0.00192 -0.00178 0.00052 O9 3 0.995613 0.764326 0.284132 11.00000 0.02837 0.05863 = 0.04120 0.01498 0.00050 0.00094 O10 3 0.747556 0.791702 0.387568 11.00000 0.02463 0.04550 = 0.02088 -0.01403 -0.00210 0.00052 O11 3 0.846323 1.027488 0.408238 11.00000 0.02701 0.04443 = 0.02589 0.00856 -0.00132 -0.00513 O12 3 0.490569 1.044714 0.463327 11.00000 0.02695 0.03265 = 0.02791 -0.00224 -0.00242 0.00254 O13 3 0.490133 1.156166 0.534866 11.00000 0.04971 0.14339 = 0.05883 -0.06498 -0.00093 -0.00891 O14 3 0.677041 0.863485 0.520193 11.00000 0.03079 0.03387 = 0.01627 0.00173 0.00046 0.00097 O15 3 0.807391 0.745022 0.572251 11.00000 0.04526 0.04282 = 0.02941 0.01259 -0.00198 0.00533 HKLF 4 REM 2009src0685a in P2(1)2(1)2(1) REM R1 = 0.0467 for 3005 Fo > 4sig(Fo) and 0.0588 for all 3484 data REM 358 parameters refined using 0 restraints END WGHT 0.0101 1.9838 REM Highest difference peak 0.249, deepest hole -0.216, 1-sigma level 0.048 Q1 1 0.6880 0.7164 0.3306 11.00000 0.05 0.25 Q2 1 0.9976 0.9003 0.1876 11.00000 0.05 0.22 Q3 1 0.7144 0.9373 0.6138 11.00000 0.05 0.21 Q4 1 0.6013 0.5677 0.2875 11.00000 0.05 0.20 Q5 1 0.8164 0.4327 0.1656 11.00000 0.05 0.20 Q6 1 0.4362 0.4980 0.2507 11.00000 0.05 0.19 Q7 1 0.3039 0.4167 0.3258 11.00000 0.05 0.19 Q8 1 0.5949 1.1552 0.4388 11.00000 0.05 0.18 Q9 1 0.9748 1.0325 0.1780 11.00000 0.05 0.18 Q10 1 0.9823 0.8267 0.4784 11.00000 0.05 0.18 Q11 1 0.1046 0.3803 0.3132 11.00000 0.05 0.18 Q12 1 0.5052 0.3604 0.3978 11.00000 0.05 0.17 Q13 1 0.7074 0.5020 0.1746 11.00000 0.05 0.17 Q14 1 0.6511 0.6530 0.4615 11.00000 0.05 0.17 Q15 1 0.4664 0.3926 0.4624 11.00000 0.05 0.17 Q16 1 0.5127 0.8680 0.6240 11.00000 0.05 0.17 Q17 1 0.4071 0.1258 0.4072 11.00000 0.05 0.17 Q18 1 1.0518 1.0758 0.2693 11.00000 0.05 0.17 Q19 1 0.3636 0.2465 0.3899 11.00000 0.05 0.17 Q20 1 0.8153 0.0498 0.3319 11.00000 0.05 0.17