TITL 2006src0701 in P-1 CELL 0.71073 8.0334 10.0791 11.1829 97.451 111.006 103.992 ZERR 2.00 0.0001 0.0002 0.0003 0.001 0.001 0.001 LATT 1 SFAC C H N O P CL UNIT 14 28 6 4 6 8 MERG 2 OMIT -3.00 55.00 OMIT 1 0 0 OMIT -1 3 0 OMIT -1 -2 2 FMAP 2 PLAN 20 SIZE 0.05 0.20 0.38 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.030300 0.518100 FVAR 0.80145 MOLE 1 C1 1 0.067025 0.492872 0.663481 11.00000 0.01056 0.02041 = 0.01485 0.00620 0.00394 0.00253 AFIX 23 H1A 2 -0.031788 0.424161 0.582997 11.00000 -1.20000 H1B 2 0.026573 0.576974 0.676394 11.00000 -1.20000 AFIX 0 C2 1 0.089794 0.427707 0.782295 11.00000 0.01175 0.01164 = 0.01299 0.00350 0.00401 0.00299 C3 1 0.247238 0.534508 0.904653 11.00000 0.01421 0.01640 = 0.01447 0.00374 0.00552 0.00237 AFIX 23 H3A 2 0.207249 0.617396 0.923881 11.00000 -1.20000 H3B 2 0.269170 0.491370 0.981295 11.00000 -1.20000 AFIX 0 C4 1 -0.091967 0.406617 0.805691 11.00000 0.01577 0.01820 = 0.01938 0.00579 0.00853 0.00495 AFIX 23 H4A 2 -0.076691 0.366698 0.883902 11.00000 -1.20000 H4B 2 -0.107920 0.500007 0.826666 11.00000 -1.20000 AFIX 0 C5 1 -0.270824 0.311168 0.690483 11.00000 0.01485 0.03257 = 0.02523 0.00836 0.00663 0.00010 AFIX 137 H5A 2 -0.291479 0.351811 0.613396 11.00000 -1.50000 H5B 2 -0.377829 0.302681 0.714961 11.00000 -1.50000 H5C 2 -0.257924 0.217771 0.669173 11.00000 -1.50000 AFIX 0 C6 1 0.136033 0.289362 0.756694 11.00000 0.01900 0.01332 = 0.02617 0.00452 0.01118 0.00448 AFIX 23 H6A 2 0.044764 0.231511 0.668216 11.00000 -1.20000 H6B 2 0.262133 0.312727 0.755159 11.00000 -1.20000 AFIX 0 C7 1 0.133001 0.201003 0.857202 11.00000 0.02389 0.01651 = 0.03974 0.01412 0.01102 0.00690 AFIX 137 H7A 2 0.215307 0.259133 0.946185 11.00000 -1.50000 H7B 2 0.177145 0.121271 0.838952 11.00000 -1.50000 H7C 2 0.004601 0.165825 0.851057 11.00000 -1.50000 AFIX 0 N1 3 0.600495 0.644130 0.743508 11.00000 0.01551 0.01273 = 0.03151 0.00676 0.01239 0.00648 N2 3 0.655911 0.913786 0.712850 11.00000 0.01999 0.01594 = 0.03171 0.01144 0.01715 0.00912 N3 3 0.376724 0.791575 0.783919 11.00000 0.01671 0.01338 = 0.02846 0.00558 0.01376 0.00532 O1 4 0.243244 0.533538 0.645532 11.00000 0.01374 0.01644 = 0.01439 0.00372 0.00623 0.00160 O2 4 0.423374 0.581105 0.887492 11.00000 0.01240 0.01839 = 0.01637 0.00677 0.00254 0.00086 P1 5 0.415706 0.643712 0.764987 11.00000 0.01164 0.01131 = 0.01622 0.00385 0.00542 0.00324 P2 5 0.719717 0.776946 0.717220 11.00000 0.01335 0.01490 = 0.01911 0.00575 0.00881 0.00663 P3 5 0.483490 0.921747 0.747999 11.00000 0.01305 0.01166 = 0.01591 0.00355 0.00631 0.00532 CL1 6 0.985396 0.830159 0.849679 11.00000 0.01423 0.02003 = 0.02831 0.00690 0.00463 0.00406 CL2 6 0.748311 0.719302 0.549945 11.00000 0.03369 0.04194 = 0.02151 0.00977 0.01571 0.02426 CL3 6 0.569658 1.092626 0.894287 11.00000 0.02589 0.01556 = 0.01934 -0.00102 0.00817 0.00347 CL4 6 0.303862 0.975796 0.600111 11.00000 0.02426 0.02708 = 0.02099 0.00702 0.00203 0.01318 HKLF 4 REM 2006src0701 in P-1 REM R1 = 0.0262 for 3233 Fo > 4sig(Fo) and 0.0318 for all 3645 data REM 174 parameters refined using 0 restraints END WGHT 0.0303 0.5175 REM Highest difference peak 0.287, deepest hole -0.490, 1-sigma level 0.080 Q1 1 1.0235 0.7661 0.7639 11.00000 0.05 0.29 Q2 1 0.3373 0.8852 0.5170 11.00000 0.05 0.28 Q3 1 -0.3775 0.1942 0.4980 11.00000 0.05 0.24 Q4 1 0.2493 0.8338 0.5435 11.00000 0.05 0.24 Q5 1 -0.1032 0.0375 0.9327 11.00000 0.05 0.24 Q6 1 -0.4085 0.4080 0.7067 11.00000 0.05 0.24 Q7 1 0.3660 0.2681 1.0359 11.00000 0.05 0.23 Q8 1 0.5795 0.6394 1.0145 11.00000 0.05 0.23 Q9 1 0.3403 0.3420 0.9194 11.00000 0.05 0.23 Q10 1 -0.4471 0.2610 0.4674 11.00000 0.05 0.23 Q11 1 0.3049 0.2991 1.0719 11.00000 0.05 0.22 Q12 1 0.2939 0.4406 0.9653 11.00000 0.05 0.22 Q13 1 0.2368 0.2020 0.9729 11.00000 0.05 0.21 Q14 1 -0.3335 0.4164 0.6323 11.00000 0.05 0.21 Q15 1 0.4195 0.8953 0.6007 11.00000 0.05 0.21 Q16 1 -0.1813 0.1232 0.5995 11.00000 0.05 0.21 Q17 1 -0.4995 0.2281 0.5203 11.00000 0.05 0.21 Q18 1 -0.0031 0.4180 0.7859 11.00000 0.05 0.21 Q19 1 0.6792 1.1263 1.0547 11.00000 0.05 0.20 Q20 1 0.0045 0.7371 0.6222 11.00000 0.05 0.20