TITL s92 in P-1 CELL 0.71073 9.643 11.069 11.162 93.35 102.12 98.20 ZERR 4.00 0.002 0.002 0.002 0.03 0.03 0.03 LATT 1 SFAC C H N O S CL UNIT 44 36 8 8 4 4 ACTA FMAP 2 PLAN 10 L.S. 4 BOND WGHT 0.048400 0.273000 FVAR 0.37779 S1 5 -0.00353 0.69594 0.02569 11.00000 0.02312 0.01915 = 0.02625 0.00392 0.00598 -0.00001 CL1 6 0.60256 1.15994 0.17130 11.00000 0.02412 0.04091 = 0.04558 0.00339 0.00433 -0.00642 O1 4 -0.15557 0.67660 0.01661 11.00000 0.02411 0.02633 = 0.03565 0.00383 0.01129 -0.00074 O2 4 0.08785 0.63835 0.11473 11.00000 0.03266 0.02387 = 0.02906 0.00789 0.00323 0.00284 N1 3 0.04330 0.84421 0.05353 11.00000 0.02239 0.01790 = 0.03332 0.00149 0.00275 0.00308 N2 3 0.18850 1.02850 0.06011 11.00000 0.02110 0.02052 = 0.03489 0.00467 0.00445 0.00063 C1 1 0.07406 0.58965 -0.34790 11.00000 0.03527 0.03645 = 0.03032 -0.00329 0.01218 -0.00145 C2 1 -0.05210 0.63244 -0.33902 11.00000 0.03071 0.04352 = 0.02872 0.00265 0.00265 0.00353 C3 1 -0.07602 0.66643 -0.22482 11.00000 0.02125 0.03097 = 0.03266 0.00300 0.00439 0.00573 C4 1 0.02735 0.65578 -0.12043 11.00000 0.02047 0.01714 = 0.02736 0.00366 0.00543 -0.00220 C5 1 0.15307 0.61187 -0.12864 11.00000 0.02206 0.02501 = 0.03195 0.00397 0.00358 0.00160 C6 1 0.17549 0.57912 -0.24409 11.00000 0.02350 0.03131 = 0.04284 0.00114 0.01035 0.00337 C7 1 0.18319 0.91133 0.08309 11.00000 0.02608 0.02213 = 0.02215 0.00161 0.00646 0.00160 C8 1 0.30496 0.86318 0.13570 11.00000 0.03085 0.02177 = 0.03729 0.00492 0.00234 0.00384 C9 1 0.43529 0.93949 0.16326 11.00000 0.02386 0.03467 = 0.03703 0.00372 -0.00024 0.00609 C10 1 0.44146 1.06031 0.13934 11.00000 0.02066 0.02929 = 0.02746 0.00095 0.00491 -0.00047 C11 1 0.31585 1.10180 0.08828 11.00000 0.02989 0.02034 = 0.04165 0.00442 0.00702 -0.00040 H1 2 0.08960 0.56594 -0.42266 11.00000 0.03232 H1A 2 -0.02054 0.88062 0.02020 11.00000 0.03179 H2 2 -0.12415 0.64145 -0.41295 11.00000 0.04823 H3 2 -0.15476 0.69489 -0.21690 11.00000 0.03032 H5 2 0.22109 0.60430 -0.05515 11.00000 0.02975 H6 2 0.26087 0.55184 -0.24652 11.00000 0.04501 H8 2 0.30013 0.78190 0.15404 11.00000 0.03226 H9 2 0.52301 0.91578 0.20201 11.00000 0.03868 H11 2 0.31798 1.18622 0.07494 11.00000 0.03526 S21 5 -0.48465 0.30396 0.47900 11.00000 0.02234 0.02570 = 0.02490 0.00530 0.00316 0.00356 CL21 6 0.09712 0.00155 0.71300 11.00000 0.02353 0.04029 = 0.04910 0.00412 -0.00305 0.00720 N21 3 -0.43545 0.16845 0.48187 11.00000 0.01932 0.02469 = 0.03016 0.00163 0.00103 0.00225 N22 3 -0.30680 0.01955 0.55500 11.00000 0.02264 0.02745 = 0.02823 -0.00090 0.00179 0.00524 O21 4 -0.62259 0.28385 0.39665 11.00000 0.02647 0.03223 = 0.02902 0.00524 -0.00200 0.00624 O22 4 -0.37060 0.39114 0.45619 11.00000 0.02893 0.03181 = 0.03449 0.01033 0.00887 0.00171 C21 1 -0.53870 0.38832 0.86499 11.00000 0.03466 0.03251 = 0.03032 -0.00441 0.00829 0.00628 C22 1 -0.64080 0.30353 0.78447 11.00000 0.02611 0.03061 = 0.03811 0.00046 0.01197 0.00194 C23 1 -0.62572 0.27920 0.66524 11.00000 0.02226 0.02617 = 0.03336 -0.00091 0.00340 0.00134 C24 1 -0.50740 0.34051 0.62878 11.00000 0.02032 0.02036 = 0.02692 0.00330 0.00324 0.00631 C25 1 -0.40571 0.42620 0.70864 11.00000 0.02148 0.02237 = 0.03525 0.00381 0.00250 0.00065 C26 1 -0.42214 0.44967 0.82813 11.00000 0.02959 0.02698 = 0.03328 -0.00436 -0.00069 0.00284 C27 1 -0.30299 0.13911 0.54242 11.00000 0.02140 0.02864 = 0.02173 0.00163 0.00676 0.00415 C28 1 -0.17970 0.22384 0.58518 11.00000 0.02585 0.02559 = 0.03818 0.00375 0.00418 0.00183 C29 1 -0.05493 0.18366 0.63815 11.00000 0.02227 0.03701 = 0.03550 0.00407 0.00367 -0.00198 C210 1 -0.05685 0.05953 0.64784 11.00000 0.02318 0.03298 = 0.02636 0.00240 0.00409 0.00536 C211 1 -0.18418 -0.01938 0.60708 11.00000 0.02625 0.02743 = 0.03160 0.00032 0.00169 0.00524 H21 2 -0.54848 0.40076 0.94086 11.00000 0.03477 H21A 2 -0.50158 0.11556 0.47390 11.00000 0.02587 H22 2 -0.71966 0.25942 0.80841 11.00000 0.04205 H23 2 -0.69479 0.22151 0.60747 11.00000 0.03188 H25 2 -0.32816 0.46745 0.68339 11.00000 0.02232 H26 2 -0.34942 0.51050 0.88156 11.00000 0.03695 H28 2 -0.18084 0.30241 0.58484 11.00000 0.03974 H29 2 0.03066 0.23909 0.66778 11.00000 0.02687 H211 2 -0.19023 -0.10382 0.61837 11.00000 0.03017 HKLF 4 REM s92 in P-1 REM R1 = 0.0366 for 3239 Fo > 4sig(Fo) and 0.0501 for all 4016 data REM 379 parameters refined using 0 restraints END WGHT 0.0484 0.2730 Q1 1 0.1048 0.1616 0.6751 11.00000 0.05 0.35 Q2 1 0.6006 0.9997 0.2141 11.00000 0.05 0.29 Q3 1 0.3785 1.0624 0.0832 11.00000 0.05 0.23 Q4 1 -0.2142 0.5257 0.6321 11.00000 0.05 0.22 Q5 1 0.7296 1.1243 0.2474 11.00000 0.05 0.20 Q6 1 0.1263 0.7802 -0.2598 11.00000 0.05 0.20 Q7 1 0.0851 0.5531 -0.2833 11.00000 0.05 0.19 Q8 1 -0.5021 0.3293 0.5747 11.00000 0.05 0.19 Q9 1 -0.1494 0.6126 0.0235 11.00000 0.05 0.19 Q10 1 -0.2963 0.6638 -0.0591 11.00000 0.05 0.19