TITL 2005src0668 in Pbca CELL 0.71073 14.0434 13.6783 16.8919 90.000 90.000 90.000 ZERR 8.00 0.0009 0.0008 0.0010 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O CL UNIT 160 144 8 16 8 MERG 2 OMIT -3.00 55.00 OMIT 4 0 0 OMIT 1 0 4 OMIT 1 2 1 OMIT 3 1 2 OMIT 0 2 2 FMAP 2 PLAN 20 SIZE 0.20 0.20 0.30 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.048900 1.541500 EXTI 0.006654 FVAR 0.55728 C1 1 0.049670 0.762763 0.436628 11.00000 0.01523 0.01531 = 0.02187 0.00312 0.00287 0.00368 C2 1 0.095182 0.818389 0.488181 11.00000 0.01635 0.01996 = 0.02781 0.00265 -0.00229 0.00024 AFIX 93 H2A 2 0.079088 0.885570 0.493137 11.00000 -1.20000 H2B 2 0.144000 0.791204 0.520293 11.00000 -1.20000 AFIX 0 C3 1 -0.027785 0.799977 0.384099 11.00000 0.01596 0.01327 = 0.01872 0.00083 0.00205 0.00021 N1 3 -0.090071 0.866577 0.419643 11.00000 0.01459 0.01399 = 0.01314 0.00153 -0.00005 0.00199 C5 1 -0.119075 0.861977 0.499811 11.00000 0.01301 0.01687 = 0.01462 -0.00007 -0.00181 0.00005 C6 1 -0.133197 0.763887 0.536196 11.00000 0.01167 0.01559 = 0.01575 0.00099 0.00038 0.00116 C7 1 -0.136265 0.758693 0.618636 11.00000 0.02124 0.02027 = 0.01674 -0.00090 0.00047 -0.00163 AFIX 43 H7 2 -0.122814 0.815205 0.649357 11.00000 -1.20000 AFIX 0 C8 1 -0.158815 0.671587 0.655875 11.00000 0.02639 0.02736 = 0.01599 0.00463 0.00089 0.00022 AFIX 43 H8 2 -0.159598 0.668083 0.712040 11.00000 -1.20000 AFIX 0 C9 1 -0.180248 0.589495 0.611247 11.00000 0.02188 0.01909 = 0.02505 0.00807 0.00348 0.00157 AFIX 43 H9 2 -0.197413 0.530243 0.636884 11.00000 -1.20000 AFIX 0 C10 1 -0.176725 0.593557 0.529381 11.00000 0.02096 0.01501 = 0.02478 -0.00081 0.00056 -0.00002 AFIX 43 H10 2 -0.190868 0.536946 0.498996 11.00000 -1.20000 AFIX 0 C11 1 -0.152589 0.680113 0.491717 11.00000 0.01729 0.01799 = 0.01604 0.00030 0.00064 0.00013 AFIX 43 H11 2 -0.149230 0.682471 0.435578 11.00000 -1.20000 AFIX 0 C12 1 -0.126153 0.946376 0.372123 11.00000 0.01743 0.01371 = 0.01221 -0.00077 0.00028 0.00253 C13 1 -0.063731 1.019478 0.349777 11.00000 0.01639 0.01775 = 0.01795 -0.00032 0.00134 -0.00001 AFIX 43 H13 2 0.001312 1.016606 0.365055 11.00000 -1.20000 AFIX 0 C14 1 -0.097175 1.097159 0.304742 11.00000 0.02208 0.01463 = 0.02091 0.00171 0.00286 -0.00280 AFIX 43 H14 2 -0.054943 1.147224 0.287811 11.00000 -1.20000 AFIX 0 C15 1 -0.192749 1.100867 0.284774 11.00000 0.02566 0.01463 = 0.01688 0.00315 0.00050 0.00329 AFIX 43 H15 2 -0.215766 1.154806 0.254956 11.00000 -1.20000 AFIX 0 C16 1 -0.256107 1.027368 0.307347 11.00000 0.01791 0.01585 = 0.01454 -0.00085 -0.00004 0.00245 C17 1 -0.359510 1.033797 0.282448 11.00000 0.01945 0.02185 = 0.02346 0.00377 -0.00414 0.00332 AFIX 23 H17A 2 -0.364485 1.017994 0.225404 11.00000 -1.20000 H17B 2 -0.381990 1.101786 0.289837 11.00000 -1.20000 AFIX 0 C18 1 -0.423674 0.965364 0.328752 11.00000 0.01677 0.02764 = 0.03187 0.00581 -0.00423 0.00070 AFIX 23 H18A 2 -0.487481 0.963367 0.303888 11.00000 -1.20000 H18B 2 -0.431046 0.989820 0.383572 11.00000 -1.20000 AFIX 0 C19 1 -0.381378 0.863272 0.330270 11.00000 0.02000 0.02323 = 0.03388 0.00470 -0.00694 -0.00418 AFIX 23 H19A 2 -0.371450 0.839975 0.275399 11.00000 -1.20000 H19B 2 -0.426139 0.817937 0.356773 11.00000 -1.20000 AFIX 0 C20 1 -0.286685 0.863665 0.374326 11.00000 0.01809 0.01508 = 0.02291 0.00345 -0.00265 -0.00170 AFIX 23 H20A 2 -0.299272 0.867514 0.431908 11.00000 -1.20000 H20B 2 -0.253258 0.801246 0.363938 11.00000 -1.20000 AFIX 0 C21 1 -0.222406 0.947470 0.350828 11.00000 0.01669 0.01386 = 0.01291 -0.00183 0.00062 0.00064 O1 4 -0.031649 0.780599 0.314283 11.00000 0.03048 0.02477 = 0.01639 -0.00174 0.00103 0.00670 O2 4 -0.139653 0.936965 0.534398 11.00000 0.02617 0.01564 = 0.01853 -0.00256 0.00007 0.00274 CL1 5 0.084634 0.644221 0.416798 11.00000 0.03222 0.02016 = 0.03729 -0.00537 -0.00631 0.01231 HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 REM 2005src0668 in Pbca REM R1 = 0.0353 for 3073 Fo > 4sig(Fo) and 0.0476 for all 3719 data REM 218 parameters refined using 0 restraints END WGHT 0.0453 1.5742 REM Highest difference peak 0.302, deepest hole -0.325, 1-sigma level 0.048 Q1 1 0.0096 0.7783 0.4149 11.00000 0.05 0.30 Q2 1 -0.1015 0.9957 0.3708 11.00000 0.05 0.29 Q3 1 -0.1779 0.9560 0.3676 11.00000 0.05 0.27 Q4 1 -0.1294 0.8042 0.5207 11.00000 0.05 0.25 Q5 1 -0.1678 0.7211 0.6318 11.00000 0.05 0.25 Q6 1 -0.2552 0.9080 0.3553 11.00000 0.05 0.24 Q7 1 -0.3082 1.0332 0.3007 11.00000 0.05 0.24 Q8 1 -0.2376 0.9839 0.3251 11.00000 0.05 0.23 Q9 1 -0.1461 0.7628 0.5739 11.00000 0.05 0.21 Q10 1 -0.3309 0.8615 0.3436 11.00000 0.05 0.21 Q11 1 -0.1612 0.7330 0.5136 11.00000 0.05 0.21 Q12 1 -0.2207 1.0628 0.2960 11.00000 0.05 0.20 Q13 1 -0.1454 1.1011 0.3038 11.00000 0.05 0.20 Q14 1 0.1098 0.6426 0.4900 11.00000 0.05 0.20 Q15 1 -0.1928 0.6437 0.5111 11.00000 0.05 0.19 Q16 1 -0.0812 1.0427 0.3135 11.00000 0.05 0.19 Q17 1 -0.0701 0.8404 0.4073 11.00000 0.05 0.19 Q18 1 -0.0832 1.0683 0.3357 11.00000 0.05 0.19 Q19 1 0.1619 0.8027 0.4930 11.00000 0.05 0.18 Q20 1 -0.1141 0.9147 0.3879 11.00000 0.05 0.18