TITL 2008src0926 in P2(1) CELL 0.71073 10.9342 8.2762 12.6979 90.000 92.780 90.000 ZERR 4.00 0.0002 0.0003 0.0004 0.000 0.002 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O UNIT 48 56 16 8 MERG 4 OMIT -3.00 55.00 OMIT -2 -1 1 OMIT -2 0 2 OMIT 1 -1 0 OMIT 0 1 1 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.10 0.17 0.44 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.065700 EXTI 0.111188 FVAR 0.97179 MOLE 1 C2 1 0.040609 0.446457 0.387277 11.00000 0.02424 0.03359 = 0.02848 -0.00518 0.00163 -0.00131 AFIX 43 H2 2 -0.007968 0.351641 0.390965 11.00000 -1.20000 AFIX 0 C4 1 0.198179 0.605052 0.369326 11.00000 0.03024 0.02825 = 0.02709 -0.00229 0.00612 -0.00701 AFIX 43 H4 2 0.277857 0.645738 0.358591 11.00000 -1.20000 AFIX 0 C5 1 0.096148 0.692373 0.387821 11.00000 0.04193 0.02623 = 0.02934 -0.00221 0.00714 0.00090 AFIX 43 H5 2 0.093632 0.806886 0.392403 11.00000 -1.20000 AFIX 0 C6 1 0.238341 0.307366 0.342431 11.00000 0.01891 0.02781 = 0.02390 -0.00389 -0.00045 0.00107 AFIX 13 H6 2 0.326862 0.331212 0.358924 11.00000 -1.50000 AFIX 0 C7 1 0.216670 0.262410 0.225724 11.00000 0.01641 0.02448 = 0.02164 0.00056 0.00263 0.00073 AFIX 13 H7 2 0.196274 0.359356 0.181263 11.00000 -1.50000 AFIX 0 C9 1 0.290099 0.009009 0.173259 11.00000 0.02636 0.02698 = 0.02735 -0.00716 -0.00226 0.00461 AFIX 23 H9A 2 0.316943 -0.054796 0.236155 11.00000 -1.50000 H9B 2 0.330590 -0.034568 0.111239 11.00000 -1.50000 AFIX 0 C10 1 0.151478 0.002069 0.155842 11.00000 0.02444 0.02199 = 0.02009 -0.00142 0.00061 -0.00032 AFIX 13 H10 2 0.119342 -0.102974 0.181897 11.00000 -1.50000 AFIX 0 C11 1 0.110138 0.141940 0.225093 11.00000 0.02213 0.02312 = 0.01618 0.00255 0.00031 -0.00085 AFIX 13 H11 2 0.032081 0.191511 0.196320 11.00000 -1.50000 AFIX 0 C13 1 0.200514 0.152974 0.396936 11.00000 0.03006 0.03059 = 0.02057 -0.00098 -0.00497 0.00327 AFIX 23 H13A 2 0.269342 0.075200 0.401937 11.00000 -1.50000 H13B 2 0.174235 0.176414 0.468876 11.00000 -1.50000 AFIX 0 C15 1 -0.001310 -0.017390 0.004125 11.00000 0.02456 0.03777 = 0.02802 -0.00404 -0.00132 -0.00718 AFIX 43 H15 2 -0.059093 -0.076448 0.042280 11.00000 -1.20000 AFIX 0 C17 1 0.083740 0.109577 -0.117725 11.00000 0.02819 0.03527 = 0.02193 -0.00359 0.00452 0.00152 AFIX 43 H17 2 0.097268 0.157996 -0.183989 11.00000 -1.20000 AFIX 0 C18 1 0.166114 0.111106 -0.032754 11.00000 0.02375 0.03194 = 0.02473 -0.00254 0.00588 -0.00434 AFIX 43 H18 2 0.245078 0.159242 -0.028834 11.00000 -1.20000 AFIX 0 N1 3 -0.002207 0.593338 0.398922 11.00000 0.03044 0.03673 = 0.03015 -0.00301 0.00426 0.00468 N3 3 0.162323 0.445240 0.369339 11.00000 0.01971 0.02597 = 0.02104 -0.00340 0.00148 -0.00236 N14 3 0.110296 0.028292 0.045522 11.00000 0.02346 0.02450 = 0.01992 -0.00369 -0.00021 -0.00132 N16 3 -0.020799 0.028619 -0.093963 11.00000 0.03090 0.04366 = 0.02619 -0.00374 -0.00105 -0.00337 O8 4 0.319711 0.175981 0.188313 11.00000 0.01889 0.03334 = 0.03231 -0.01042 0.00521 -0.00128 O12 4 0.100491 0.089157 0.332215 11.00000 0.03255 0.02756 = 0.01766 0.00162 0.00213 -0.00857 MOLE 2 C22 1 0.474138 0.734008 0.982937 11.00000 0.02075 0.03537 = 0.02537 -0.00236 0.00576 -0.00142 AFIX 43 H22 2 0.514199 0.778332 0.924814 11.00000 -1.20000 AFIX 0 C24 1 0.331033 0.631840 1.077886 11.00000 0.02551 0.02912 = 0.01865 0.00095 0.00374 -0.00189 AFIX 43 H24 2 0.255310 0.591404 1.100435 11.00000 -1.20000 AFIX 0 C25 1 0.438501 0.640539 1.135539 11.00000 0.03153 0.03238 = 0.02182 0.00196 0.00183 0.00381 AFIX 43 H25 2 0.449978 0.607202 1.206925 11.00000 -1.20000 AFIX 0 C26 1 0.266280 0.693094 0.888803 11.00000 0.01814 0.02947 = 0.01915 -0.00074 -0.00006 0.00446 AFIX 13 H26 2 0.180526 0.703161 0.912036 11.00000 -1.50000 AFIX 0 C27 1 0.280939 0.537927 0.824098 11.00000 0.01847 0.02744 = 0.01867 0.00181 -0.00095 0.00048 AFIX 13 H27 2 0.307650 0.444541 0.869592 11.00000 -1.50000 AFIX 0 C29 1 0.189263 0.533279 0.652144 11.00000 0.02485 0.04980 = 0.01848 -0.00270 -0.00098 0.01135 AFIX 23 H29A 2 0.158822 0.642224 0.632135 11.00000 -1.50000 H29B 2 0.145080 0.452309 0.607295 11.00000 -1.50000 AFIX 0 C30 1 0.326713 0.521672 0.638891 11.00000 0.02587 0.02579 = 0.01960 0.00161 0.00204 0.00712 AFIX 13 H30 2 0.351718 0.594557 0.580920 11.00000 -1.50000 AFIX 0 C31 1 0.377982 0.583450 0.745779 11.00000 0.02062 0.02060 = 0.02046 -0.00040 0.00222 0.00449 AFIX 13 H31 2 0.459129 0.533502 0.765635 11.00000 -1.50000 AFIX 0 C33 1 0.293288 0.824269 0.809811 11.00000 0.03225 0.02733 = 0.02139 -0.00111 0.00455 0.01055 AFIX 23 H33A 2 0.218530 0.852570 0.766638 11.00000 -1.50000 H33B 2 0.324637 0.922683 0.846294 11.00000 -1.50000 AFIX 0 C35 1 0.468605 0.316570 0.568471 11.00000 0.02438 0.02694 = 0.02873 -0.00135 0.00920 -0.00170 AFIX 43 H35 2 0.520589 0.393825 0.538041 11.00000 -1.20000 AFIX 0 C37 1 0.392806 0.094354 0.618976 11.00000 0.03652 0.02778 = 0.01893 0.00122 0.00221 -0.00403 AFIX 43 H37 2 0.380842 -0.017931 0.630116 11.00000 -1.20000 AFIX 0 C38 1 0.319423 0.212895 0.653678 11.00000 0.02787 0.03379 = 0.02401 -0.00135 0.00752 -0.01008 AFIX 43 H38 2 0.248828 0.199309 0.693534 11.00000 -1.20000 AFIX 0 N21 3 0.528876 0.704678 1.075847 11.00000 0.02499 0.04029 = 0.02612 -0.00497 0.00111 0.00080 N23 3 0.353794 0.693327 0.980271 11.00000 0.02156 0.02511 = 0.01798 -0.00109 0.00248 0.00186 N34 3 0.366844 0.356437 0.620088 11.00000 0.02143 0.02616 = 0.01924 -0.00095 0.00412 0.00066 N36 3 0.487465 0.160200 0.565102 11.00000 0.02906 0.02604 = 0.02631 -0.00133 0.00447 0.00021 O28 4 0.171195 0.502302 0.761951 11.00000 0.01829 0.04648 = 0.02137 -0.00465 -0.00016 0.00011 O32 4 0.384992 0.756370 0.744837 11.00000 0.03673 0.02247 = 0.02551 0.00227 0.01131 0.00226 HKLF 4 REM 2008src0926 in P2(1) REM R1 = 0.0454 for 2424 Fo > 4sig(Fo) and 0.0560 for all 2805 data REM 326 parameters refined using 1 restraints END WGHT 0.0661 0.0000 REM Highest difference peak 0.614, deepest hole -0.602, 1-sigma level 0.201 Q1 1 0.0156 0.1173 0.2195 11.00000 0.05 0.61 Q2 1 0.4770 0.6831 0.7486 11.00000 0.05 0.56 Q3 1 0.3640 0.6615 0.4376 11.00000 0.05 0.56 Q4 1 0.0210 0.1353 0.2805 11.00000 0.05 0.55 Q5 1 0.3210 0.1615 -0.0952 11.00000 0.05 0.55 Q6 1 0.1433 0.6668 1.0784 11.00000 0.05 0.54 Q7 1 0.6243 0.6101 1.0589 11.00000 0.05 0.53 Q8 1 0.2843 0.6020 0.3681 11.00000 0.05 0.53 Q9 1 0.4673 0.5882 0.7501 11.00000 0.05 0.53 Q10 1 0.1422 0.5571 1.0532 11.00000 0.05 0.53