TITL 02SRC334 in P-1 CELL 0.71073 5.1449 10.2655 11.7941 104.762 98.952 101.329 ZERR 2.00 0.0001 0.0003 0.0003 0.001 0.001 0.002 LATT 1 SFAC C H O SI UNIT 20 40 4 2 MERG 2 OMIT -3.00 55.00 OMIT 1 1 2 OMIT 2 -1 1 OMIT 1 -3 1 OMIT -2 0 3 FMAP 2 PLAN 10 SIZE 0.20 0.25 0.50 ACTA BOND $H L.S. 10 TEMP -153 WGHT 0.086100 0.156100 EXTI 0.083713 FVAR 2.74073 C1 1 0.713469 0.928526 0.709688 11.00000 0.04531 0.06642 = 0.06731 0.02851 0.00901 0.00612 AFIX 13 H1 2 0.550042 0.959691 0.680435 11.00000 -1.20000 AFIX 0 C2 1 0.839352 0.880467 0.600780 11.00000 0.08602 0.10350 = 0.06821 0.02204 0.02267 -0.00649 AFIX 23 H2A 2 0.788144 0.926129 0.539147 11.00000 -1.20000 H2B 2 1.039854 0.904761 0.625812 11.00000 -1.20000 AFIX 0 C3 1 0.730211 0.723693 0.550524 11.00000 0.09507 0.09633 = 0.09048 0.01233 0.02486 0.01417 AFIX 23 H3A 2 0.641313 0.697815 0.464477 11.00000 -1.20000 H3B 2 0.879621 0.676608 0.558537 11.00000 -1.20000 AFIX 0 C4 1 0.530607 0.682678 0.621352 11.00000 0.09030 0.06787 = 0.11582 0.02088 0.02134 0.01016 AFIX 23 H4A 2 0.537390 0.591020 0.632701 11.00000 -1.20000 H4B 2 0.344189 0.677128 0.579958 11.00000 -1.20000 AFIX 0 C5 1 0.611176 0.794326 0.740671 11.00000 0.08074 0.07354 = 0.08760 0.03350 0.02505 0.00073 AFIX 23 H5A 2 0.756249 0.776328 0.795927 11.00000 -1.20000 H5B 2 0.453465 0.799445 0.778684 11.00000 -1.20000 AFIX 0 C6 1 1.062446 1.229216 0.785796 11.00000 0.04055 0.06849 = 0.06463 0.03244 0.01473 0.00894 AFIX 13 H6 2 1.189167 1.203804 0.732438 11.00000 -1.20000 AFIX 0 C7 1 0.842902 1.275380 0.713948 11.00000 0.06439 0.09799 = 0.11041 0.06368 0.00553 0.01715 AFIX 23 H7A 2 0.670167 1.255497 0.740722 11.00000 -1.20000 H7B 2 0.810927 1.226498 0.627155 11.00000 -1.20000 AFIX 0 C8 1 0.952061 1.432496 0.738436 11.00000 0.10272 0.09402 = 0.16264 0.07267 0.03393 0.03886 AFIX 23 H8A 2 0.989155 1.452940 0.664061 11.00000 -1.20000 H8B 2 0.816307 1.482225 0.765975 11.00000 -1.20000 AFIX 0 C9 1 1.205978 1.478767 0.832562 11.00000 0.13920 0.07400 = 0.12692 0.04219 0.02538 0.00930 AFIX 23 H9A 2 1.203669 1.563416 0.895156 11.00000 -1.20000 H9B 2 1.365625 1.499954 0.797090 11.00000 -1.20000 AFIX 0 C10 1 1.218887 1.360284 0.886209 11.00000 0.08357 0.07593 = 0.08522 0.02803 0.00907 -0.00672 AFIX 23 H10A 2 1.133471 1.370926 0.956582 11.00000 -1.20000 H10B 2 1.409507 1.356952 0.911719 11.00000 -1.20000 AFIX 0 O1 3 1.207291 1.035296 0.894975 11.00000 0.03491 0.09343 = 0.07134 0.04590 0.01759 0.02145 AFIX 147 H1A 2 1.163090 0.980753 0.934965 11.00000 -1.50000 AFIX 0 O2 3 0.769175 1.114548 0.941993 11.00000 0.03607 0.08100 = 0.06492 0.03411 0.01635 0.01661 AFIX 147 H2 2 0.603640 1.100006 0.911213 11.00000 -1.50000 AFIX 0 SI1 4 0.936644 1.075934 0.835018 11.00000 0.03095 0.06506 = 0.05563 0.03036 0.01072 0.00992 HKLF 4 REM 02SRC334 in P-1 REM R1 = 0.0532 for 2221 Fo > 4sig(Fo) and 0.0620 for all 2617 data REM 121 parameters refined using 0 restraints END WGHT 0.0864 0.1541 REM Highest difference peak 0.285, deepest hole -0.271, 1-sigma level 0.047 Q1 1 0.7230 0.6992 0.6515 11.00000 0.05 0.29 Q2 1 1.0103 1.4561 0.8433 11.00000 0.05 0.26 Q3 1 0.7828 0.7780 0.7495 11.00000 0.05 0.24 Q4 1 0.5465 0.7548 0.5461 11.00000 0.05 0.24 Q5 1 1.0707 1.3824 0.9065 11.00000 0.05 0.22 Q6 1 0.8276 1.3210 0.7785 11.00000 0.05 0.19 Q7 1 0.6287 0.7966 0.8143 11.00000 0.05 0.19 Q8 1 0.8248 1.1380 0.9537 11.00000 0.05 0.18 Q9 1 0.8607 0.9203 0.7053 11.00000 0.05 0.17 Q10 1 1.1718 1.0033 0.8816 11.00000 0.05 0.16