TITL s92 in P-1 CELL 0.71073 7.879 9.393 10.085 90.01 108.24 103.77 ZERR 2.00 0.002 0.002 0.002 0.03 0.03 0.03 LATT 1 SFAC C H N O S CL UNIT 26 24 6 6 2 2 ACTA FMAP 2 PLAN 10 L.S. 4 BOND WGHT 0.027500 0.458100 FVAR 0.99373 CL1 6 0.88284 0.78609 0.87616 11.00000 0.03572 0.01622 = 0.03396 0.00113 0.01144 0.00229 S1 5 0.50478 0.03384 0.77324 11.00000 0.01647 0.01424 = 0.01772 0.00091 0.00706 0.00320 O1 4 0.59593 0.02968 0.67199 11.00000 0.02116 0.02179 = 0.02176 0.00054 0.01084 0.00681 O2 4 0.45651 -0.09752 0.84142 11.00000 0.02603 0.01418 = 0.02471 0.00336 0.01138 0.00410 O3 4 -0.10151 0.38464 0.35352 11.00000 0.02818 0.03549 = 0.02554 0.00997 0.01235 0.01101 N1 3 -0.16057 0.25735 0.53337 11.00000 0.01772 0.02233 = 0.02098 0.00337 0.00946 0.00641 N2 3 0.63751 0.15327 0.90559 11.00000 0.01991 0.01651 = 0.01527 0.00191 0.00497 0.00101 N3 3 0.71888 0.35464 0.78035 11.00000 0.02195 0.01871 = 0.02026 0.00140 0.00935 0.00260 C1 1 -0.37868 0.38821 0.39996 11.00000 0.02511 0.02648 = 0.02700 0.00272 0.00629 0.01034 C2 1 -0.20012 0.34513 0.42554 11.00000 0.02145 0.01703 = 0.01761 -0.00163 0.00377 0.00317 C3 1 -0.00249 0.20379 0.58397 11.00000 0.01632 0.01236 = 0.01953 -0.00105 0.00523 0.00046 C4 1 0.11166 0.19324 0.50475 11.00000 0.02299 0.01796 = 0.01547 0.00213 0.00763 0.00435 C5 1 0.26591 0.13978 0.56191 11.00000 0.02022 0.01570 = 0.01919 -0.00042 0.01055 0.00196 C6 1 0.30656 0.09707 0.69728 11.00000 0.01449 0.01269 = 0.01882 -0.00106 0.00522 0.00036 C7 1 0.19101 0.10333 0.77621 11.00000 0.02089 0.02050 = 0.01553 0.00197 0.00692 0.00354 C8 1 0.03685 0.15560 0.71883 11.00000 0.01748 0.01992 = 0.01937 -0.00047 0.00992 0.00272 C9 1 0.69205 0.30641 0.89752 11.00000 0.01335 0.01788 = 0.01763 0.00135 0.00354 0.00369 C10 1 0.72036 0.39728 1.01547 11.00000 0.03233 0.02547 = 0.01774 0.00153 0.01000 0.00369 C11 1 0.77954 0.54650 1.01033 11.00000 0.03481 0.02223 = 0.02158 -0.00383 0.00852 0.00366 C12 1 0.80772 0.59886 0.88901 11.00000 0.01695 0.01666 = 0.02541 0.00197 0.00460 0.00325 C13 1 0.77795 0.50118 0.77739 11.00000 0.02402 0.01879 = 0.02115 0.00298 0.00917 0.00285 H1A 2 -0.22660 0.24516 0.58601 11.00000 0.03007 H1B 2 -0.42768 0.37527 0.47782 11.00000 0.04350 H1C 2 -0.46751 0.33357 0.31844 11.00000 0.04962 H1D 2 -0.36400 0.48533 0.37543 11.00000 0.05689 H2A 2 0.61361 0.12964 0.98174 11.00000 0.03200 H4 2 0.08452 0.22207 0.41398 11.00000 0.02699 H5 2 0.33675 0.13130 0.50603 11.00000 0.01851 H7 2 0.21865 0.07524 0.87009 11.00000 0.02805 H8 2 -0.04061 0.15873 0.76973 11.00000 0.02220 H10 2 0.70139 0.35749 1.09624 11.00000 0.02771 H11 2 0.80003 0.61261 1.09043 11.00000 0.04355 H13 2 0.79611 0.53347 0.69333 11.00000 0.02358 HKLF 4 REM s92 in P-1 REM R1 = 0.0313 for 2240 Fo > 4sig(Fo) and 0.0340 for all 2415 data REM 238 parameters refined using 0 restraints END WGHT 0.0275 0.4581 Q1 1 0.8562 0.8020 0.7520 11.00000 0.05 0.24 Q2 1 0.3921 0.0613 0.7308 11.00000 0.05 0.22 Q3 1 0.8302 0.5648 0.9518 11.00000 0.05 0.21 Q4 1 0.7448 0.5707 0.9232 11.00000 0.05 0.21 Q5 1 0.5833 0.1013 0.8499 11.00000 0.05 0.19 Q6 1 0.2676 0.1223 0.7433 11.00000 0.05 0.18 Q7 1 0.0121 0.1610 0.6303 11.00000 0.05 0.18 Q8 1 0.0535 0.2280 0.5559 11.00000 0.05 0.18 Q9 1 0.7501 0.5451 0.8234 11.00000 0.05 0.18 Q10 1 0.7237 0.3549 0.9635 11.00000 0.05 0.18