TITL s92 in P2(1)2(1)2(1) CELL 0.71069 7.5921 14.9902 15.3720 90.00 90.00 90.00 ZERR 4 0.0011 0.0009 0.002 0 0 0 LATT -1 SYMM .5-X, -Y, .5+Z SYMM -X, .5+Y, .5-Z SYMM .5+X, .5-Y, -Z SFAC C H N FE UNIT 88 72 8 4 TEMP -123 L.S. 4 ISOR 0.008 0.008 C6 C9 C10 FMAP 2 PLAN 10 ACTA CONF MPLA 5 C1 > C5 FE1 C11 C12 C13 C18 MPLA 5 C6 > C10 FE1 MPLA 6 N1 C13 > C17 C12 MPLA 6 N2 C18 > C22 C12 WGHT 0.025200 FVAR 2.28321 FE1 4 0.379308 0.078866 0.026329 11.00000 0.01910 0.02285 = 0.03754 -0.00141 0.00676 -0.00279 N1 3 0.570148 0.091218 0.291593 11.00000 0.02546 0.02898 = 0.01967 0.00380 -0.00186 0.00829 N2 3 0.230220 0.336782 0.281198 11.00000 0.04454 0.02572 = 0.02696 0.00352 0.00880 0.01273 C1 1 0.488126 0.189294 0.080212 11.00000 0.01267 0.01787 = 0.02597 0.00164 0.00338 0.00015 C2 1 0.611335 0.118774 0.077452 11.00000 0.02121 0.02775 = 0.02037 0.00078 0.00365 -0.00653 AFIX 43 H2 2 0.668170 0.093269 0.126572 11.00000 -1.20000 AFIX 0 C3 1 0.637077 0.091848 -0.010574 11.00000 0.01708 0.03058 = 0.02709 0.00219 0.00503 -0.00692 AFIX 43 H3 2 0.713177 0.045955 -0.030668 11.00000 -1.20000 AFIX 0 C4 1 0.526858 0.146957 -0.062411 11.00000 0.02541 0.01953 = 0.02518 -0.00252 -0.00194 -0.00185 AFIX 43 H4 2 0.515643 0.144334 -0.123910 11.00000 -1.20000 AFIX 0 C5 1 0.436761 0.206383 -0.006572 11.00000 0.01859 0.03264 = 0.02415 0.00120 -0.00366 -0.00209 AFIX 43 H5 2 0.354905 0.250656 -0.024487 11.00000 -1.20000 AFIX 0 C6 1 0.284995 -0.019321 0.100281 11.00000 0.07428 0.09070 = 0.08328 0.04392 -0.01257 -0.05292 AFIX 43 H6 2 0.341948 -0.039487 0.151675 11.00000 -1.20000 AFIX 0 C7 1 0.306445 -0.051519 0.017084 11.00000 0.03558 0.02491 = 0.11765 0.00112 0.01233 -0.01035 AFIX 43 H7 2 0.379208 -0.100497 0.001379 11.00000 -1.20000 AFIX 0 C8 1 0.208517 -0.002998 -0.038731 11.00000 0.03771 0.03458 = 0.09148 -0.01844 0.01380 -0.01570 AFIX 43 H8 2 0.203495 -0.011386 -0.099938 11.00000 -1.20000 AFIX 0 C9 1 0.119649 0.058816 0.005997 11.00000 0.02354 0.05682 = 0.10339 -0.00113 0.00558 -0.01538 AFIX 43 H9 2 0.041604 0.101551 -0.018433 11.00000 -1.20000 AFIX 0 C10 1 0.158947 0.050798 0.092777 11.00000 0.07084 0.07531 = 0.09478 -0.04546 0.06835 -0.05127 AFIX 43 H10 2 0.111348 0.085314 0.138970 11.00000 -1.20000 AFIX 0 C11 1 0.410506 0.236207 0.155368 11.00000 0.01845 0.02294 = 0.02456 -0.00160 -0.00076 0.00219 AFIX 43 H11 2 0.316005 0.275543 0.142347 11.00000 -1.20000 AFIX 0 C12 1 0.455260 0.230827 0.239417 11.00000 0.01966 0.01961 = 0.01806 0.00019 0.00007 0.00015 C13 1 0.605053 0.174650 0.268353 11.00000 0.02006 0.02019 = 0.01824 -0.00224 0.00404 0.00452 C14 1 0.774588 0.210046 0.270628 11.00000 0.03095 0.03220 = 0.02683 0.00055 0.00249 -0.00166 AFIX 43 H14 2 0.795328 0.270906 0.256765 11.00000 -1.20000 AFIX 0 C15 1 0.912757 0.153886 0.293748 11.00000 0.01824 0.05194 = 0.03957 -0.00378 -0.00440 0.00600 AFIX 43 H15 2 1.030221 0.175693 0.294940 11.00000 -1.20000 AFIX 0 C16 1 0.877923 0.066932 0.314760 11.00000 0.03143 0.04723 = 0.02977 -0.00056 -0.00241 0.01492 AFIX 43 H16 2 0.970718 0.027569 0.330428 11.00000 -1.20000 AFIX 0 C17 1 0.703920 0.037029 0.312798 11.00000 0.04684 0.03670 = 0.02533 0.00367 -0.00179 0.00339 AFIX 43 H17 2 0.679553 -0.023431 0.326885 11.00000 -1.20000 AFIX 0 C18 1 0.351613 0.277955 0.307525 11.00000 0.01439 0.01953 = 0.02574 -0.00280 0.00400 0.00290 C19 1 0.377337 0.258558 0.395752 11.00000 0.02120 0.04322 = 0.02467 -0.00328 0.00157 0.00549 AFIX 43 H19 2 0.462571 0.215474 0.412546 11.00000 -1.20000 AFIX 0 C20 1 0.278420 0.302217 0.458724 11.00000 0.03826 0.03209 = 0.03513 -0.00048 0.00844 -0.00214 AFIX 43 H20 2 0.296161 0.290476 0.518819 11.00000 -1.20000 AFIX 0 C21 1 0.154580 0.362672 0.431792 11.00000 0.03608 0.02650 = 0.03519 -0.00040 0.01682 0.00240 AFIX 43 H21 2 0.083260 0.393734 0.472548 11.00000 -1.20000 AFIX 0 C22 1 0.136611 0.377124 0.342751 11.00000 0.03973 0.03729 = 0.03575 -0.00232 0.00841 0.01756 AFIX 43 H22 2 0.050563 0.419181 0.324552 11.00000 -1.20000 AFIX 0 HKLF 4 REM s92 in P2(1)2(1)2(1) REM R1 = 0.0422 for 2100 Fo > 4sig(Fo) and 0.0541 for all 2717 data REM 226 parameters refined using 18 restraints END WGHT 0.0255 0.0000 REM Highest difference peak 0.568, deepest hole -0.320, 1-sigma level 0.082 Q1 1 0.2235 0.0250 0.1421 11.00000 0.05 0.57 Q2 1 0.2171 0.0373 -0.2035 11.00000 0.05 0.47 Q3 1 0.3848 0.0771 -0.0733 11.00000 0.05 0.34 Q4 1 0.1089 0.0812 0.0942 11.00000 0.05 0.29 Q5 1 0.1117 0.0764 -0.0225 11.00000 0.05 0.29 Q6 1 0.3815 0.2249 0.4761 11.00000 0.05 0.28 Q7 1 0.5107 0.1664 0.2159 11.00000 0.05 0.27 Q8 1 0.3444 -0.0439 0.1124 11.00000 0.05 0.26 Q9 1 0.1332 0.2230 0.4366 11.00000 0.05 0.26 Q10 1 0.3649 -0.0649 0.0167 11.00000 0.05 0.25