TITL 2009src0239 in P2(1)2(1)2(1) CELL 0.71073 8.9301 10.8793 23.2605 90.000 90.000 90.000 ZERR 4.00 0.0002 0.0002 0.0004 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 I UNIT 72 112 16 8 8 MERG 2 OMIT -3.00 55.00 OMIT 1 1 2 OMIT 5 8 8 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.15 0.35 0.43 ACTA HTAB 2.00000 BOND $H L.S. 4 TEMP -153.00 WGHT 0.027200 1.015500 FVAR 0.30068 C6 1 0.524136 1.045917 0.204496 11.00000 0.02722 0.03970 = 0.01759 -0.00833 0.00582 -0.02225 AFIX 13 H6 2 0.541412 1.037091 0.162220 11.00000 -1.20000 AFIX 0 C7 1 0.649989 0.981652 0.235894 11.00000 0.01708 0.04001 = 0.06076 -0.02242 0.00434 -0.00677 AFIX 137 H7A 2 0.633856 0.988259 0.277453 11.00000 -1.50000 H7B 2 0.745574 1.020267 0.225783 11.00000 -1.50000 H7C 2 0.652124 0.894769 0.224800 11.00000 -1.50000 AFIX 0 C8 1 0.516333 1.183020 0.218905 11.00000 0.04322 0.02795 = 0.03049 0.00689 -0.00798 -0.01899 AFIX 137 H8A 2 0.424736 1.218180 0.202533 11.00000 -1.50000 H8B 2 0.603750 1.224980 0.202670 11.00000 -1.50000 H8C 2 0.515515 1.193698 0.260738 11.00000 -1.50000 AFIX 0 C9 1 0.070092 0.782354 0.190145 11.00000 0.01216 0.01609 = 0.01553 -0.00134 -0.00219 0.00029 AFIX 13 H9 2 0.013112 0.745709 0.222946 11.00000 -1.20000 AFIX 0 C10 1 0.143470 0.681025 0.153902 11.00000 0.01392 0.01263 = 0.01443 -0.00027 0.00184 -0.00299 AFIX 13 H10 2 0.248460 0.663981 0.166552 11.00000 -1.20000 AFIX 0 C12 1 -0.036527 0.841673 0.147344 11.00000 0.01690 0.01745 = 0.01965 -0.00527 0.00039 0.00198 AFIX 23 H12A 2 -0.134188 0.798609 0.147238 11.00000 -1.20000 H12B 2 -0.053384 0.929139 0.157144 11.00000 -1.20000 AFIX 0 C13 1 0.024056 1.057785 0.398747 11.00000 0.01216 0.01738 = 0.02425 0.00231 0.00102 0.00006 AFIX 23 H13A 2 0.123708 1.097583 0.397603 11.00000 -1.20000 H13B 2 0.037142 0.969676 0.408127 11.00000 -1.20000 AFIX 0 C15 1 -0.137562 1.228989 0.407995 11.00000 0.01011 0.01055 = 0.01795 0.00035 0.00164 0.00072 AFIX 13 H15 2 -0.239171 1.253985 0.421774 11.00000 -1.20000 AFIX 0 C16 1 -0.076946 1.120344 0.442623 11.00000 0.01057 0.01421 = 0.01642 0.00169 -0.00353 -0.00414 AFIX 13 H16 2 -0.018872 1.148695 0.476906 11.00000 -1.20000 AFIX 0 C22 1 -0.469515 0.797749 0.434201 11.00000 0.02794 0.03013 = 0.02203 0.00025 0.00009 -0.01343 AFIX 13 H22 2 -0.425985 0.770759 0.396656 11.00000 -1.20000 AFIX 0 C23 1 -0.467435 0.690098 0.473963 11.00000 0.09160 0.02546 = 0.06368 0.01198 -0.02878 -0.02920 AFIX 137 H23A 2 -0.364464 0.660273 0.478167 11.00000 -1.50000 H23B 2 -0.530297 0.624402 0.458201 11.00000 -1.50000 H23C 2 -0.506179 0.714933 0.511632 11.00000 -1.50000 AFIX 0 C24 1 -0.628302 0.844759 0.422730 11.00000 0.02889 0.04532 = 0.08803 -0.01251 -0.01393 -0.00994 AFIX 137 H24A 2 -0.670904 0.877484 0.458413 11.00000 -1.50000 H24B 2 -0.690737 0.776964 0.408763 11.00000 -1.50000 H24C 2 -0.624918 0.909922 0.393670 11.00000 -1.50000 AFIX 0 O11 4 0.036171 0.830668 0.091667 11.00000 0.02463 0.01397 = 0.02130 0.00084 -0.00502 0.00684 O14 4 -0.052401 1.072333 0.344729 11.00000 0.02520 0.01335 = 0.01311 0.00252 0.00201 0.00705 MOLE 1 C2 1 0.307352 0.908758 0.184710 11.00000 0.02386 0.02219 = 0.01165 -0.00476 0.00145 -0.00233 AFIX 43 H2 2 0.338626 0.884766 0.147320 11.00000 -1.20000 AFIX 0 C4 1 0.176544 0.927100 0.264360 11.00000 0.02650 0.02505 = 0.01005 -0.00742 0.00479 0.00105 AFIX 43 H4 2 0.100727 0.916893 0.292609 11.00000 -1.20000 AFIX 0 C5 1 0.296792 0.999962 0.268352 11.00000 0.02806 0.01807 = 0.01739 -0.00340 0.00378 -0.00225 AFIX 43 H5 2 0.320675 1.051833 0.299902 11.00000 -1.20000 AFIX 0 C18 1 -0.261837 0.949237 0.428278 11.00000 0.01198 0.01670 = 0.01566 -0.00075 0.00189 0.00024 AFIX 43 H18 2 -0.227228 0.924274 0.391465 11.00000 -1.20000 AFIX 0 C20 1 -0.391028 0.962089 0.508539 11.00000 0.02585 0.03271 = 0.01536 0.00450 0.00592 -0.00487 AFIX 43 H20 2 -0.463780 0.946695 0.537454 11.00000 -1.20000 AFIX 0 C21 1 -0.282731 1.048975 0.510130 11.00000 0.01962 0.02543 = 0.01155 0.00011 -0.00048 -0.00024 AFIX 43 H21 2 -0.264792 1.105663 0.540422 11.00000 -1.20000 AFIX 0 N1 3 0.379947 0.986880 0.218917 11.00000 0.01889 0.01780 = 0.01581 -0.00514 0.00281 -0.00373 N3 3 0.183209 0.869352 0.211383 11.00000 0.01500 0.01425 = 0.01482 -0.00449 -0.00208 -0.00130 N17 3 -0.203471 1.039731 0.459586 11.00000 0.01208 0.01806 = 0.01074 0.00314 0.00126 0.00012 N19 3 -0.376040 0.899184 0.456477 11.00000 0.01842 0.01672 = 0.01903 0.00231 0.00113 -0.00616 I1 5 0.564670 0.710429 0.100494 11.00000 0.01221 0.02702 = 0.02021 0.00251 -0.00032 -0.00065 I2 5 -0.072265 0.694604 0.351234 11.00000 0.03353 0.01678 = 0.02158 -0.00092 0.00047 0.00039 HKLF 4 REM 2009src0239 in P2(1)2(1)2(1) REM R1 = 0.0313 for 4674 Fo > 4sig(Fo) and 0.0374 for all 5180 data REM 239 parameters refined using 0 restraints END WGHT 0.0268 1.0033 REM Highest difference peak 1.061, deepest hole -0.846, 1-sigma level 0.132 Q1 1 -0.2558 0.4566 0.4804 11.00000 0.05 1.06 Q2 1 0.1046 0.6842 0.2412 11.00000 0.05 0.44 Q3 1 0.8355 1.1798 0.2215 11.00000 0.05 0.41 Q4 1 0.2958 0.6271 0.1595 11.00000 0.05 0.41 Q5 1 -0.0679 1.0042 0.3415 11.00000 0.05 0.41 Q6 1 0.0747 1.0726 0.3992 11.00000 0.05 0.40 Q7 1 0.4167 0.6041 0.1555 11.00000 0.05 0.40 Q8 1 -0.5142 0.6162 0.4294 11.00000 0.05 0.40 Q9 1 0.6401 1.1019 0.1511 11.00000 0.05 0.39 Q10 1 0.6082 1.2808 0.2809 11.00000 0.05 0.39