TITL s92 in P-1 CELL 0.71073 6.050 7.855 12.195 92.78 103.54 111.46 ZERR 2.00 0.001 0.002 0.002 0.03 0.03 0.03 LATT 1 SFAC C H N O S UNIT 20 18 6 4 2 PLAN 5 ACTA FMAP 2 L.S. 4 BOND WGHT 0.029700 0.225800 FVAR 0.48141 S1 5 0.37872 0.69940 0.76750 11.00000 0.02086 0.02853 = 0.02390 0.00667 0.00652 0.01212 O1 4 0.61268 0.68189 0.79516 11.00000 0.02206 0.04191 = 0.02858 0.00815 0.00508 0.01929 O2 4 0.17810 0.57258 0.80232 11.00000 0.02428 0.02764 = 0.02938 0.00958 0.00932 0.00754 N1 3 0.30296 0.68695 0.62894 11.00000 0.01854 0.03400 = 0.02025 0.00395 0.00591 0.01271 N2 3 0.11509 0.76064 0.46150 11.00000 0.02201 0.02938 = 0.02366 0.00416 0.00682 0.00986 N3 3 -0.29554 0.72627 0.53872 11.00000 0.02210 0.03353 = 0.02362 0.00297 0.00408 0.01368 C1 1 0.50438 1.28187 0.90304 11.00000 0.05794 0.03068 = 0.02583 0.00339 -0.00114 0.02089 C2 1 0.66945 1.24966 0.85244 11.00000 0.04645 0.03156 = 0.03216 0.01036 0.00647 0.00533 C3 1 0.63005 1.07147 0.81084 11.00000 0.02999 0.03393 = 0.03027 0.00840 0.00976 0.00843 C4 1 0.42305 0.92502 0.82061 11.00000 0.02014 0.02657 = 0.01909 0.00762 0.00204 0.00966 C5 1 0.25619 0.95612 0.87147 11.00000 0.02471 0.03552 = 0.02418 0.00507 0.00389 0.01357 C6 1 0.29885 1.13616 0.91258 11.00000 0.04129 0.04395 = 0.02515 0.00117 0.00099 0.02760 C7 1 0.09962 0.71557 0.56425 11.00000 0.01707 0.02265 = 0.02278 0.00067 0.00318 0.00891 C8 1 -0.07932 0.78566 0.39730 11.00000 0.02749 0.03462 = 0.02316 0.00635 0.00572 0.01305 C9 1 -0.28203 0.77204 0.43601 11.00000 0.02451 0.03281 = 0.02765 0.00303 0.00146 0.01405 C10 1 -0.10778 0.69452 0.60272 11.00000 0.02223 0.02964 = 0.02339 0.00317 0.00505 0.01103 H1A 2 0.42881 0.70975 0.59845 11.00000 0.05112 H1 2 0.52800 1.40931 0.93028 11.00000 0.05024 H2 2 0.80620 1.34593 0.84102 11.00000 0.07082 H3 2 0.74052 1.04357 0.77224 11.00000 0.03295 H5 2 0.12303 0.85869 0.87955 11.00000 0.03115 H6 2 0.18561 1.16266 0.94892 11.00000 0.04155 H8 2 -0.07551 0.81522 0.32192 11.00000 0.03208 H9 2 -0.41602 0.79069 0.38762 11.00000 0.03872 H10 2 -0.12761 0.65324 0.67085 11.00000 0.02506 HKLF 4 REM s92 in P-1 REM R1 = 0.0433 for 1411 Fo > 4sig(Fo) and 0.0648 for all 1807 data REM 181 parameters refined using 0 restraints END WGHT 0.0297 0.2258 Q1 1 0.0443 0.6827 0.9851 11.00000 0.05 0.25 Q2 1 0.1011 1.0580 0.9843 11.00000 0.05 0.22 Q3 1 0.4588 1.1789 0.9475 11.00000 0.05 0.21 Q4 1 0.0566 0.7886 0.9007 11.00000 0.05 0.19 Q5 1 0.3134 0.4821 0.7175 11.00000 0.05 0.19