TITL 00SRC072 in C2/c CELL 0.71073 11.8621 17.9099 24.1232 90.000 90.952 90.000 ZERR 8.00 0.0024 0.0036 0.0048 0.000 0.030 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O FE UNIT 224 176 32 24 8 L.S. 4 BOND FMAP 2 PLAN 10 OMIT -3 1 3 OMIT -3 1 2 OMIT -6 4 1 OMIT 0 2 3 OMIT -1 5 9 OMIT 0 2 8 OMIT 3 3 1 OMIT 1 5 5 OMIT -1 1 5 OMIT -3 55 ACTA ISOR C03 C03' C04 C01 C01' WGHT 0.100000 FVAR 0.10708 FE1 5 0.286264 0.588807 0.805007 11.00000 0.02243 0.02867 = 0.06883 0.00877 -0.00238 -0.00044 O1 4 0.339743 0.729776 0.698711 11.00000 0.02730 0.04266 = 0.03383 -0.00189 0.00562 0.00179 O2 4 0.426609 0.582341 0.945415 11.00000 0.02544 0.08993 = 0.05354 0.04228 0.00853 0.00683 N1 3 0.159089 0.759797 0.723273 11.00000 0.02551 0.03456 = 0.03352 0.00197 -0.00158 0.00070 AFIX 43 H1 2 0.114148 0.758987 0.750877 11.00000 -1.20000 AFIX 0 N2 3 0.007440 0.811373 0.677625 11.00000 0.02825 0.03107 = 0.03743 -0.00065 -0.00544 -0.00302 N3 3 0.569244 0.616799 0.888715 11.00000 0.02350 0.04869 = 0.04081 0.01888 0.00296 0.00138 AFIX 43 H3 2 0.583694 0.640618 0.858704 11.00000 -1.20000 AFIX 0 N4 3 0.760220 0.607709 0.897006 11.00000 0.02474 0.07663 = 0.08726 0.04884 0.00676 0.00596 C1 1 0.235224 0.535981 0.734077 11.00000 0.06623 0.03875 = 0.10530 -0.02362 -0.02509 -0.00137 AFIX 43 H1A 2 0.209097 0.558945 0.701761 11.00000 -1.20000 AFIX 0 C2 1 0.348506 0.517926 0.746566 11.00000 0.05063 0.04409 = 0.13140 -0.03121 -0.00307 0.01125 AFIX 43 H2 2 0.409949 0.526992 0.724082 11.00000 -1.20000 AFIX 0 C3 1 0.352079 0.483950 0.798786 11.00000 0.05473 0.02798 = 0.15458 0.00871 -0.01832 0.00754 AFIX 43 H3A 2 0.416430 0.466079 0.816896 11.00000 -1.20000 AFIX 0 C4 1 0.239026 0.481352 0.819753 11.00000 0.05746 0.03713 = 0.14613 0.02674 -0.01258 -0.01438 AFIX 43 H4 2 0.217211 0.462204 0.853767 11.00000 -1.20000 AFIX 0 C5 1 0.167984 0.513326 0.778916 11.00000 0.04067 0.04430 = 0.14198 0.00381 -0.01085 -0.01266 AFIX 43 H5 2 0.090188 0.518640 0.781055 11.00000 -1.20000 AFIX 0 C6 1 0.391223 0.678006 0.810298 11.00000 0.02079 0.03099 = 0.03559 0.00287 0.00322 -0.00082 AFIX 43 H6 2 0.459464 0.683192 0.792261 11.00000 -1.20000 AFIX 0 C7 1 0.375824 0.646626 0.863939 11.00000 0.02445 0.04127 = 0.04242 0.01378 0.00242 0.00436 C8 1 0.258092 0.648779 0.875133 11.00000 0.02601 0.05710 = 0.04658 0.02139 0.01009 0.00628 AFIX 43 H8 2 0.224620 0.631665 0.907324 11.00000 -1.20000 AFIX 0 C9 1 0.201232 0.680865 0.829726 11.00000 0.02138 0.03751 = 0.04894 0.01106 0.00780 0.00635 AFIX 43 H9 2 0.123827 0.688376 0.826484 11.00000 -1.20000 AFIX 0 C10 1 0.282951 0.700072 0.789205 11.00000 0.02548 0.02567 = 0.03875 0.00162 0.00125 0.00196 C11 1 0.264898 0.730904 0.732666 11.00000 0.02880 0.02073 = 0.03619 -0.00109 -0.00367 -0.00133 C12 1 0.115494 0.790756 0.673387 11.00000 0.02982 0.03139 = 0.03267 0.00055 -0.00596 -0.00457 C13 1 0.176845 0.797635 0.625351 11.00000 0.03696 0.05956 = 0.04003 0.00499 -0.00156 0.00234 AFIX 43 H13 2 0.250832 0.780821 0.623273 11.00000 -1.20000 AFIX 0 C14 1 0.122007 0.831045 0.580296 11.00000 0.05145 0.08237 = 0.03795 0.01687 0.00207 -0.00484 AFIX 43 H14 2 0.159726 0.837279 0.547124 11.00000 -1.20000 AFIX 0 C15 1 0.013074 0.854691 0.584627 11.00000 0.04643 0.06186 = 0.04602 0.01824 -0.01091 -0.00193 AFIX 43 H15 2 -0.023127 0.877487 0.554615 11.00000 -1.20000 AFIX 0 C16 1 -0.043161 0.844623 0.633765 11.00000 0.03286 0.03751 = 0.04521 0.00651 -0.01224 -0.00275 C17 1 -0.163197 0.869167 0.640609 11.00000 0.04112 0.04813 = 0.05833 0.01152 -0.01473 0.00402 AFIX 137 H17A 2 -0.212960 0.828624 0.631311 11.00000 -1.50000 H17B 2 -0.178757 0.910700 0.616517 11.00000 -1.50000 H17C 2 -0.174598 0.883863 0.678374 11.00000 -1.50000 AFIX 0 C18 1 0.457876 0.611913 0.903008 11.00000 0.02276 0.05432 = 0.04814 0.01397 0.00393 0.00379 C19 1 0.661936 0.586869 0.918103 11.00000 0.02453 0.04098 = 0.04580 0.01112 0.00308 0.00107 C20 1 0.653049 0.539941 0.962872 11.00000 0.02892 0.04143 = 0.04035 0.00828 0.00134 -0.00096 AFIX 43 H20 2 0.582846 0.526088 0.976051 11.00000 -1.20000 AFIX 0 C21 1 0.750673 0.513959 0.987714 11.00000 0.03194 0.06524 = 0.06353 0.03260 -0.00476 0.00162 AFIX 43 H21 2 0.747683 0.482583 1.018373 11.00000 -1.20000 AFIX 0 C22 1 0.851929 0.534940 0.966671 11.00000 0.02702 0.11994 = 0.13957 0.08632 -0.01364 0.00376 AFIX 43 H22 2 0.918817 0.517989 0.982913 11.00000 -1.20000 AFIX 0 C23 1 0.854426 0.582156 0.920465 11.00000 0.02334 0.10436 = 0.11480 0.07232 0.00416 0.00324 C24 1 0.963284 0.606214 0.894709 11.00000 0.02018 0.18260 = 0.20368 0.13409 0.01196 0.00624 AFIX 137 H24A 2 0.950058 0.617958 0.856320 11.00000 -1.50000 H24B 2 1.017352 0.566473 0.897704 11.00000 -1.50000 H24C 2 0.991868 0.649552 0.913674 11.00000 -1.50000 AFIX 0 O01 4 1.016908 0.290806 0.932602 10.50000 0.10617 0.03381 = 0.10305 -0.01704 0.02256 -0.00969 O01' 4 0.903561 0.328704 0.923144 10.50000 0.09266 0.08254 = 0.13375 -0.03641 -0.03402 0.00920 C01 1 0.999206 0.345629 0.873815 10.80000 0.05944 0.10927 = 0.24331 -0.10150 0.04415 -0.02284 C01' 1 1.027747 0.368580 0.906550 10.20000 0.13146 0.09040 = 0.15354 0.07853 0.12941 0.09825 C02 1 0.956840 0.385100 0.828581 10.40000 0.04415 0.06565 = 0.08864 0.03509 -0.00599 -0.04015 C02' 1 0.948501 0.430131 0.880569 10.60000 0.01019 0.01710 = 0.06182 -0.01009 0.00234 -0.00172 C03 1 1.018896 0.321527 0.936089 10.50000 0.28995 0.64433 = 0.40552 -0.38631 -0.01532 0.16897 C03' 1 0.941602 0.302925 0.970330 10.50000 0.13304 0.09816 = 0.12743 0.02237 -0.02037 0.01250 C04 1 0.828815 0.278401 0.996709 11.00000 0.42037 0.18762 = 0.16247 -0.04859 -0.10115 0.06842 HKLF 4 REM 00SRC072 in C2/c REM R1 = 0.0623 for 3597 Fo > 4sig(Fo) and 0.1144 for all 5830 data REM 363 parameters refined using 30 restraints END WGHT 0.1008 4.2773 REM Highest difference peak 0.677, deepest hole -0.630, 1-sigma level 0.076 Q1 1 0.9334 0.4150 0.8558 11.00000 0.05 0.68 Q2 1 0.9763 0.4047 0.8835 11.00000 0.05 0.66 Q3 1 0.9431 0.4191 0.8974 11.00000 0.05 0.52 Q4 1 0.8712 0.2775 0.8595 11.00000 0.05 0.50 Q5 1 0.9754 0.3686 0.8302 11.00000 0.05 0.48 Q6 1 1.0732 0.3717 0.9314 11.00000 0.05 0.43 Q7 1 0.9644 0.6370 0.9297 11.00000 0.05 0.43 Q8 1 0.9525 0.5883 0.8862 11.00000 0.05 0.41 Q9 1 0.9791 0.3247 0.8739 11.00000 0.05 0.35 Q10 1 0.8533 0.5885 0.9565 11.00000 0.05 0.35