TITL 00SRC422 in P2(1)/n CELL 0.71073 11.9719 10.1074 15.4321 90.000 93.731 90.000 ZERR 4.00 0.0024 0.0020 0.0031 0.000 0.030 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N P S CL AU UNIT 76 60 8 4 4 4 4 OMIT -3.00 55.00 OMIT 0 6 7 OMIT 2 1 0 OMIT 0 7 9 OMIT -1 2 1 FMAP 2 PLAN 40 SIZE 0.08 0.10 0.18 ACTA BOND L.S. 4 TEMP -123.00 WGHT 0.059500 EXTI 0.000976 FVAR 0.14066 C1 1 0.047914 1.087274 0.330956 11.00000 0.01766 0.02373 = 0.02394 0.00309 0.00818 0.00184 C2 1 0.087412 1.210583 0.309499 11.00000 0.03348 0.02258 = 0.02658 -0.00184 0.01485 -0.00525 AFIX 43 H2 2 0.133795 1.219317 0.262165 11.00000 -1.20000 AFIX 0 C3 1 0.059983 1.322252 0.356497 11.00000 0.04518 0.02287 = 0.03567 0.00096 0.01006 -0.00522 AFIX 43 H3 2 0.087661 1.406808 0.341663 11.00000 -1.20000 AFIX 0 C4 1 -0.008100 1.308593 0.425098 11.00000 0.03425 0.02544 = 0.03147 -0.01012 0.00939 0.00330 AFIX 43 H4 2 -0.026354 1.384564 0.457554 11.00000 -1.20000 AFIX 0 C5 1 -0.049990 1.186924 0.447306 11.00000 0.02607 0.03017 = 0.02727 -0.00027 0.01065 -0.00047 AFIX 43 H5 2 -0.096923 1.179152 0.494370 11.00000 -1.20000 AFIX 0 C6 1 -0.022886 1.076754 0.400340 11.00000 0.02540 0.02352 = 0.02487 0.00069 0.00976 0.00018 AFIX 43 H6 2 -0.052167 0.992831 0.414818 11.00000 -1.20000 AFIX 0 C7 1 -0.038148 0.841458 0.267416 11.00000 0.02608 0.01624 = 0.02013 -0.00476 0.00167 -0.00197 C8 1 -0.121680 0.877605 0.208545 11.00000 0.02884 0.02151 = 0.03935 -0.00545 0.00509 -0.00445 AFIX 43 H8 2 -0.109128 0.946929 0.168761 11.00000 -1.20000 AFIX 0 C9 1 -0.223382 0.816246 0.205416 11.00000 0.03065 0.02919 = 0.05118 -0.00870 0.00133 0.00343 AFIX 43 H9 2 -0.280651 0.842458 0.163417 11.00000 -1.20000 AFIX 0 C10 1 -0.243163 0.715442 0.263656 11.00000 0.03012 0.03704 = 0.04854 -0.00526 0.00400 -0.01151 AFIX 43 H10 2 -0.314433 0.673938 0.262635 11.00000 -1.20000 AFIX 0 C11 1 -0.158368 0.676008 0.323084 11.00000 0.04709 0.03263 = 0.04565 -0.00300 0.02230 -0.01958 AFIX 43 H11 2 -0.170830 0.605939 0.362335 11.00000 -1.20000 AFIX 0 C12 1 -0.055121 0.738535 0.325525 11.00000 0.03755 0.02729 = 0.02608 -0.00321 0.00511 -0.00447 AFIX 43 H12 2 0.003413 0.711683 0.366257 11.00000 -1.20000 AFIX 0 C13 1 0.275607 0.884730 0.363234 11.00000 0.02875 0.01473 = 0.01665 -0.00156 0.00911 0.00437 C14 1 0.476442 0.962673 0.377750 11.00000 0.02578 0.02576 = 0.01683 -0.00709 0.01328 0.00120 C15 1 0.580385 1.017646 0.376709 11.00000 0.03544 0.03099 = 0.03334 -0.00459 0.01089 -0.00821 AFIX 43 H15 2 0.592910 1.097410 0.346255 11.00000 -1.20000 AFIX 0 C16 1 0.667296 0.950945 0.422559 11.00000 0.02407 0.04666 = 0.04302 -0.01163 0.00576 0.00198 AFIX 43 H16 2 0.740418 0.987745 0.424134 11.00000 -1.20000 AFIX 0 C17 1 0.651265 0.832504 0.466165 11.00000 0.02170 0.04565 = 0.04225 -0.01534 0.00313 0.00479 AFIX 43 H17 2 0.712723 0.787771 0.495107 11.00000 -1.20000 AFIX 0 C18 1 0.543893 0.781090 0.466545 11.00000 0.03603 0.03143 = 0.03338 -0.00001 0.00229 0.00763 AFIX 43 H18 2 0.530590 0.700921 0.496313 11.00000 -1.20000 AFIX 0 C19 1 0.457153 0.847430 0.423406 11.00000 0.02373 0.02172 = 0.02765 -0.00713 0.00529 -0.00083 N1 3 0.171751 0.854807 0.345763 11.00000 0.01959 0.02238 = 0.02349 0.00093 0.00666 -0.00327 N2 3 0.345219 0.810008 0.414793 11.00000 0.02461 0.02132 = 0.02691 0.00039 0.00705 -0.00098 AFIX 43 H2A 2 0.320852 0.740231 0.441975 11.00000 -1.20000 AFIX 0 P1 4 0.088689 0.938302 0.276310 11.00000 0.02077 0.01977 = 0.02207 0.00126 0.00619 -0.00258 S1 5 0.351442 1.020891 0.324761 11.00000 0.02562 0.02141 = 0.02857 0.00153 0.00649 -0.00135 CL1 6 0.226112 1.022465 0.015134 11.00000 0.04822 0.02945 = 0.02364 -0.00061 0.01892 0.00270 AU1 7 0.156782 0.979564 0.148240 11.00000 0.02717 0.02162 = 0.02036 0.00007 0.00968 0.00041 HKLF 4 REM 00SRC422 in P2(1)/n REM R1 = 0.0499 for 3191 Fo > 4sig(Fo) and 0.0715 for all 4212 data REM 227 parameters refined using 0 restraints END WGHT 0.0572 0.0000 REM Highest difference peak 2.988, deepest hole -3.443, 1-sigma level 0.270 Q1 1 0.2212 0.9782 0.1879 11.00000 0.05 2.99 Q2 1 0.0792 0.9825 0.1146 11.00000 0.05 2.73 Q3 1 0.1574 1.0783 0.1480 11.00000 0.05 2.12 Q4 1 0.4701 1.0256 0.4453 11.00000 0.05 1.69 Q5 1 0.0256 0.9357 0.0889 11.00000 0.05 1.08 Q6 1 0.1799 1.0532 0.2157 11.00000 0.05 0.97 Q7 1 0.2199 0.9265 0.0180 11.00000 0.05 0.96 Q8 1 -0.0375 0.9737 0.0567 11.00000 0.05 0.96 Q9 1 0.1943 1.4288 0.2950 11.00000 0.05 0.95 Q10 1 0.1916 1.4629 0.3482 11.00000 0.05 0.94 Q11 1 0.0922 1.0228 0.2857 11.00000 0.05 0.92 Q12 1 0.1046 1.1197 0.2669 11.00000 0.05 0.90 Q13 1 -0.0069 0.9911 0.1453 11.00000 0.05 0.88 Q14 1 0.1590 1.0357 -0.0246 11.00000 0.05 0.88 Q15 1 0.0814 1.0966 0.1202 11.00000 0.05 0.85 Q16 1 0.5331 0.5127 0.5302 11.00000 0.05 0.82 Q17 1 0.1498 1.4811 0.3314 11.00000 0.05 0.81 Q18 1 0.2364 1.0977 0.1804 11.00000 0.05 0.80 Q19 1 0.5390 0.9828 0.3175 11.00000 0.05 0.79 Q20 1 0.2461 1.0631 0.2370 11.00000 0.05 0.77 Q21 1 0.1540 0.9261 0.3024 11.00000 0.05 0.77 Q22 1 0.0981 0.8727 0.3286 11.00000 0.05 0.76 Q23 1 0.1024 1.0677 0.2088 11.00000 0.05 0.75 Q24 1 -0.0921 1.0575 0.0969 11.00000 0.05 0.75 Q25 1 0.6155 0.9879 0.3952 11.00000 0.05 0.72 Q26 1 0.1071 0.8477 0.1463 11.00000 0.05 0.72 Q27 1 0.1627 1.0632 0.0773 11.00000 0.05 0.71 Q28 1 0.2536 0.9595 0.2411 11.00000 0.05 0.71 Q29 1 -0.0635 0.8597 0.2218 11.00000 0.05 0.70 Q30 1 -0.0697 0.7555 0.4481 11.00000 0.05 0.69 Q31 1 0.3362 0.6791 0.3831 11.00000 0.05 0.67 Q32 1 0.3152 0.8596 0.3516 11.00000 0.05 0.66 Q33 1 -0.2024 0.8814 0.1904 11.00000 0.05 0.65 Q34 1 0.1468 0.8148 0.2508 11.00000 0.05 0.64 Q35 1 -0.0982 0.9979 0.3680 11.00000 0.05 0.63 Q36 1 0.0546 1.5092 0.3372 11.00000 0.05 0.63 Q37 1 0.3411 0.9438 0.3216 11.00000 0.05 0.62 Q38 1 0.5453 1.0430 0.4857 11.00000 0.05 0.60 Q39 1 0.0854 1.0806 0.0569 11.00000 0.05 0.60 Q40 1 0.4252 1.0233 0.3764 11.00000 0.05 0.60