TITL 2009src0683a in P2(1)2(1)2(1) CELL 0.71073 4.7550 12.4624 24.7840 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0003 0.0007 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 N O UNIT 56 68 4 32 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 1.01 0.02 N1 H1N FMAP 2 PLAN 20 SIZE 0.01 0.07 0.20 ACTA HTAB O2 O6_$1 HTAB O3 O6_$2 HTAB O4 O5_$3 HTAB O5 O4_$4 HTAB O8 O3_$1 HTAB N1 O7_$2] EQIV $1 -x+1, y+1/2, -z+3/2 EQIV $2 x-1, y, z EQIV $3 x-1/2, -y+3/2, -z+2 EQIV $4 x+1, y, z BOND $H L.S. 10 TEMP -153.00 WGHT 0.005300 1.787500 FVAR 0.80978 MOLE 1 C1 1 0.403350 0.938071 0.824164 11.00000 0.01813 0.01673 = 0.01385 0.00132 0.00239 0.00135 AFIX 13 H1 2 0.579665 0.959478 0.804985 11.00000 -1.20000 AFIX 0 C2 1 0.329350 0.821980 0.809549 11.00000 0.01710 0.01467 = 0.00990 -0.00009 0.00019 0.00117 AFIX 13 H2 2 0.489291 0.774656 0.820510 11.00000 -1.20000 AFIX 0 C3 1 0.067173 0.786733 0.840007 11.00000 0.01384 0.01153 = 0.01510 -0.00078 -0.00097 0.00009 AFIX 13 H3 2 -0.093231 0.834722 0.830075 11.00000 -1.20000 AFIX 0 C4 1 0.126108 0.797243 0.900099 11.00000 0.01443 0.01678 = 0.01481 0.00051 0.00166 0.00023 AFIX 13 H4 2 0.285087 0.748946 0.910486 11.00000 -1.20000 AFIX 0 C5 1 0.204259 0.914449 0.912119 11.00000 0.02046 0.01405 = 0.01577 0.00133 0.00145 0.00161 AFIX 13 H5 2 0.042052 0.961225 0.901810 11.00000 -1.20000 AFIX 0 C6 1 0.278543 0.936499 0.970604 11.00000 0.02406 0.01951 = 0.01586 -0.00337 -0.00235 0.00120 AFIX 23 H6A 2 0.337113 1.012411 0.974109 11.00000 -1.20000 H6B 2 0.108299 0.926281 0.993017 11.00000 -1.20000 AFIX 0 C7 1 0.461466 0.754626 0.719971 11.00000 0.01780 0.01246 = 0.01440 0.00023 0.00009 -0.00454 C8 1 0.405452 0.766839 0.660271 11.00000 0.01649 0.01485 = 0.01400 -0.00003 -0.00023 0.00229 C9 1 0.235428 0.690171 0.635615 11.00000 0.02040 0.01578 = 0.02200 0.00116 -0.00205 -0.00432 AFIX 43 H9 2 0.167108 0.630781 0.655756 11.00000 -1.20000 AFIX 0 C10 1 0.166217 0.700973 0.581415 11.00000 0.02897 0.02228 = 0.02205 -0.00343 -0.00487 -0.00874 AFIX 43 H10 2 0.050094 0.648801 0.564543 11.00000 -1.20000 AFIX 0 C11 1 0.265253 0.787134 0.551904 11.00000 0.03240 0.02309 = 0.01603 0.00177 -0.00323 -0.00361 AFIX 43 H11 2 0.215473 0.794390 0.514961 11.00000 -1.20000 AFIX 0 C12 1 0.436983 0.862937 0.576098 11.00000 0.02757 0.02129 = 0.02070 0.00501 -0.00406 -0.00507 AFIX 43 H12 2 0.506970 0.921581 0.555619 11.00000 -1.20000 AFIX 0 C13 1 0.507256 0.853168 0.630588 11.00000 0.01785 0.01170 = 0.01990 0.00081 -0.00047 0.00205 C14 1 0.697782 0.934222 0.656138 11.00000 0.02269 0.01468 = 0.02196 0.00158 -0.00365 0.00122 N1 3 0.293616 0.814090 0.751182 11.00000 0.01648 0.01718 = 0.01220 -0.00023 -0.00094 0.00203 O1 4 0.445725 0.946074 0.880884 11.00000 0.01867 0.01567 = 0.01487 0.00071 -0.00033 -0.00157 O2 4 0.180391 1.003117 0.806632 11.00000 0.01798 0.01171 = 0.02247 0.00324 -0.00061 0.00274 AFIX 147 H2A 2 0.242062 1.064222 0.798593 11.00000 -1.50000 AFIX 0 O3 4 -0.004948 0.678223 0.827597 11.00000 0.02291 0.01305 = 0.02039 0.00103 -0.00763 -0.00156 AFIX 147 H3A 2 -0.104111 0.676764 0.799558 11.00000 -1.50000 AFIX 0 O4 4 -0.119736 0.769479 0.930030 11.00000 0.01813 0.02274 = 0.01986 0.00570 0.00250 0.00040 AFIX 147 H4A 2 -0.077796 0.724249 0.953836 11.00000 -1.50000 AFIX 0 O5 4 0.496900 0.869725 0.990961 11.00000 0.02418 0.02863 = 0.01575 0.00203 -0.00054 0.00551 AFIX 147 H5A 2 0.605394 0.852451 0.965663 11.00000 -1.50000 AFIX 0 O6 4 0.641104 0.690795 0.737191 11.00000 0.02230 0.01537 = 0.01700 -0.00064 -0.00403 0.00649 O7 4 0.810477 0.921389 0.699382 11.00000 0.02369 0.01959 = 0.02434 0.00195 -0.00697 -0.00140 O8 4 0.729704 1.021340 0.626420 11.00000 0.07013 0.02392 = 0.03663 0.01381 -0.02890 -0.02560 AFIX 147 H8 2 0.827204 1.066328 0.643363 11.00000 -1.50000 AFIX 0 H1N 2 0.146879 0.860660 0.735688 11.00000 -1.20000 HKLF 4 REM 2009src0683a in P2(1)2(1)2(1) REM R1 = 0.0492 for 1738 Fo > 4sig(Fo) and 0.0618 for all 1992 data REM 216 parameters refined using 1 restraints END WGHT 0.0047 1.7930 REM Highest difference peak 0.266, deepest hole -0.273, 1-sigma level 0.061 Q1 1 0.3903 0.7622 0.6888 11.00000 0.05 0.27 Q2 1 0.6108 0.8792 0.6429 11.00000 0.05 0.25 Q3 1 0.4077 0.9355 0.8527 11.00000 0.05 0.24 Q4 1 0.2620 0.8076 0.7797 11.00000 0.05 0.24 Q5 1 0.3828 0.8764 0.8156 11.00000 0.05 0.22 Q6 1 -0.0140 0.8004 0.9128 11.00000 0.05 0.22 Q7 1 0.5030 0.8572 0.6061 11.00000 0.05 0.22 Q8 1 0.3337 0.5782 0.5787 11.00000 0.05 0.22 Q9 1 0.7219 1.0601 0.7137 11.00000 0.05 0.22 Q10 1 -0.0262 0.6820 0.5754 11.00000 0.05 0.21 Q11 1 0.4182 0.8226 0.6484 11.00000 0.05 0.21 Q12 1 1.2278 0.9951 0.6370 11.00000 0.05 0.21 Q13 1 0.4686 0.8562 1.0256 11.00000 0.05 0.21 Q14 1 0.1751 0.6190 0.7315 11.00000 0.05 0.20 Q15 1 0.8242 0.8398 0.7226 11.00000 0.05 0.20 Q16 1 0.5461 0.8967 0.6456 11.00000 0.05 0.20 Q17 1 0.2157 0.7403 0.7387 11.00000 0.05 0.20 Q18 1 0.3691 0.8122 0.9530 11.00000 0.05 0.20 Q19 1 0.1059 0.7190 0.6059 11.00000 0.05 0.20 Q20 1 0.3963 0.6949 0.8684 11.00000 0.05 0.19