TITL 2009src0893c in Pna2(1) CELL 0.71073 19.3041 13.1353 10.1462 90.000 90.000 90.000 ZERR 4.00 0.0007 0.0005 0.0003 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, 1/2 - Z SYMM - X, 1/2 + Y, - Z SFAC C H B N O UNIT 124 128 4 4 8 MERG 2 OMIT -3.00 50.00 OMIT 0 0 4 OMIT 0 1 3 OMIT 0 2 0 OMIT 0 2 2 OMIT 4 0 0 OMIT 0 0 2 OMIT 2 0 1 OMIT 3 2 1 SHEL 7 0.84 FMAP 2 PLAN 20 SIZE 0.16 0.34 0.48 ACTA BOND $H L.S. 10 DAMP 1.00 15.00 TEMP -153.00 WGHT 0.068100 3.423100 FVAR 0.27467 MOLE 1 PART -1 C1 1 -0.225576 -0.783759 -0.082687 10.50000 0.02440 0.04317 = 0.03279 0.00644 -0.00642 0.00461 AFIX 23 H1A 2 -0.229734 -0.733191 -0.010769 10.50000 -1.20000 H1B 2 -0.270188 -0.819973 -0.093567 10.50000 -1.20000 AFIX 0 C2 1 -0.201629 -0.734650 -0.211308 10.50000 0.02526 0.05150 = 0.03607 0.00776 -0.00102 0.00301 AFIX 23 H2A 2 -0.214580 -0.777155 -0.288025 10.50000 -1.20000 H2B 2 -0.222191 -0.666108 -0.222094 10.50000 -1.20000 AFIX 0 C3 1 -0.108218 -0.796845 -0.073912 10.50000 0.03522 0.02896 = 0.01940 0.00476 -0.00230 -0.00153 AFIX 13 H3 2 -0.098321 -0.755296 0.006499 10.50000 -1.20000 AFIX 0 C4 1 -0.048101 -0.860790 -0.111890 10.50000 0.02462 0.03330 = 0.02975 0.00500 -0.00490 0.00360 AFIX 23 H4A 2 -0.048896 -0.926588 -0.064328 10.50000 -1.20000 H4B 2 -0.003980 -0.825508 -0.092201 10.50000 -1.20000 AFIX 0 C5 1 -0.056463 -0.877079 -0.259674 10.50000 0.03471 0.02830 = 0.03008 -0.00507 -0.00101 0.00582 AFIX 23 H5A 2 -0.011258 -0.891710 -0.301681 10.50000 -1.20000 H5B 2 -0.088619 -0.934057 -0.278013 10.50000 -1.20000 AFIX 0 C6 1 -0.085563 -0.778430 -0.308166 10.50000 0.03381 0.02999 = 0.01302 -0.00267 -0.00242 0.00051 C7 1 -0.098300 -0.621849 -0.172072 10.50000 0.04125 0.02356 = 0.03102 -0.00245 -0.00276 -0.00209 AFIX 137 H7A 2 -0.048434 -0.623103 -0.154031 10.50000 -1.50000 H7B 2 -0.122806 -0.593389 -0.095929 10.50000 -1.50000 H7C 2 -0.107264 -0.579595 -0.249827 10.50000 -1.50000 AFIX 0 N1 4 -0.123370 -0.728066 -0.197193 10.50000 0.02829 0.02144 = 0.02374 0.00128 -0.00199 -0.00121 O1 5 -0.168706 -0.853843 -0.060159 10.50000 0.02731 0.03569 = 0.03546 0.00908 0.00032 -0.00465 O2 5 -0.083493 -0.748317 -0.427371 10.50000 0.11493 0.18732 = 0.06929 -0.06078 0.01256 -0.10008 MOLE 2 PART 0 C8 1 0.007858 -0.750000 0.239295 10.50000 0.02922 0.01968 = 0.01100 0.00000 0.00150 0.00000 C9 1 -0.031386 -0.840087 0.238133 11.00000 0.03243 0.02034 = 0.02104 0.00265 -0.00051 -0.00108 AFIX 43 H9 2 -0.007663 -0.903426 0.235703 11.00000 -1.20000 AFIX 0 C10 1 -0.103463 -0.840638 0.240386 11.00000 0.03378 0.03174 = 0.02437 0.00673 -0.00178 -0.00906 AFIX 43 H10 2 -0.127679 -0.903600 0.240241 11.00000 -1.20000 AFIX 0 C11 1 -0.140154 -0.750000 0.242839 10.50000 0.02666 0.04472 = 0.02155 0.00000 0.00142 0.00000 AFIX 43 H11 2 -0.189336 -0.750000 0.246128 10.50000 -1.20000 AFIX 0 C12 1 0.110169 -0.750000 0.072714 10.50000 0.01931 0.02713 = 0.02040 0.00000 -0.00026 0.00000 C13 1 0.114487 -0.661799 -0.001272 11.00000 0.10101 0.02689 = 0.02416 0.00142 -0.00467 -0.00777 AFIX 43 H13 2 0.114016 -0.598297 0.043531 11.00000 -1.20000 AFIX 0 C14 1 0.119501 -0.661459 -0.138448 11.00000 0.10523 0.05092 = 0.02564 0.01514 -0.00594 -0.02870 AFIX 43 H14 2 0.121688 -0.598364 -0.184025 11.00000 -1.20000 AFIX 0 C15 1 0.121311 -0.750000 -0.208098 10.50000 0.02569 0.06639 = 0.01890 0.00000 0.00389 0.00000 AFIX 43 H15 2 0.123743 -0.750000 -0.301614 10.50000 -1.20000 AFIX 0 C16 1 0.126623 -0.652137 0.310731 11.00000 0.03038 0.01721 = 0.02134 0.00292 -0.00469 0.00080 C17 1 0.189905 -0.607386 0.275397 11.00000 0.02923 0.02509 = 0.03921 -0.00088 -0.00348 -0.00015 AFIX 43 H17 2 0.212118 -0.629215 0.196771 11.00000 -1.20000 AFIX 0 C18 1 0.221402 -0.532128 0.351281 11.00000 0.03317 0.03359 = 0.06296 0.00209 -0.01417 -0.00768 AFIX 43 H18 2 0.264502 -0.504214 0.324144 11.00000 -1.20000 AFIX 0 C19 1 0.190387 -0.497672 0.465977 11.00000 0.05978 0.02992 = 0.04213 -0.00389 -0.02673 -0.00790 AFIX 43 H19 2 0.211708 -0.446104 0.517596 11.00000 -1.20000 AFIX 0 C20 1 0.127784 -0.539705 0.504041 11.00000 0.06550 0.03131 = 0.02478 -0.00347 -0.00954 -0.00834 AFIX 43 H20 2 0.105672 -0.516646 0.582181 11.00000 -1.20000 AFIX 0 C21 1 0.097205 -0.615348 0.428571 11.00000 0.04589 0.02775 = 0.02233 -0.00203 -0.00151 -0.00861 AFIX 43 H21 2 0.054549 -0.643617 0.457573 11.00000 -1.20000 AFIX 0 B1 3 0.093063 -0.750000 0.231865 10.50000 0.02767 0.01923 = 0.01794 0.00000 0.00079 0.00000 HKLF 4 REM 2009src0893c in Pna2(1) REM R1 = 0.0699 for 2101 Fo > 4sig(Fo) and 0.0769 for all 2360 data REM 212 parameters refined using 0 restraints END WGHT 0.0672 3.5287 REM Highest difference peak 0.499, deepest hole -0.610, 1-sigma level 0.050 Q1 1 -0.0484 -0.7500 -0.5213 10.50000 0.05 0.50 Q2 1 0.0523 -0.7500 0.2451 10.50000 0.05 0.28 Q3 1 -0.0158 -0.9011 -0.3723 11.00000 0.05 0.28 Q4 1 0.1087 -0.7500 0.1570 10.50000 0.05 0.28 Q5 1 0.1117 -0.7968 0.2693 11.00000 0.05 0.27 Q6 1 -0.1453 -0.7500 -0.3769 10.50000 0.05 0.25 Q7 1 -0.0927 -0.6485 -0.4383 11.00000 0.05 0.25 Q8 1 0.1724 -0.5594 0.5031 11.00000 0.05 0.24 Q9 1 -0.2581 -0.7500 -0.0434 10.50000 0.05 0.21 Q10 1 -0.0414 -0.7500 -0.3474 10.50000 0.05 0.21 Q11 1 0.0828 -0.5828 -0.1819 11.00000 0.05 0.20 Q12 1 0.0733 -0.5981 0.0588 11.00000 0.05 0.18 Q13 1 0.1383 -0.6453 0.4202 11.00000 0.05 0.18 Q14 1 -0.0074 -0.7961 0.2769 11.00000 0.05 0.17 Q15 1 0.1339 -0.7076 -0.1612 11.00000 0.05 0.16 Q16 1 -0.0363 -0.8177 -0.3171 11.00000 0.05 0.16 Q17 1 0.1443 -0.6374 -0.1737 11.00000 0.05 0.16 Q18 1 0.1335 -0.6714 -0.0650 11.00000 0.05 0.16 Q19 1 0.1505 -0.6203 0.2726 11.00000 0.05 0.14 Q20 1 -0.2083 -0.7813 -0.0483 11.00000 0.05 0.14