TITL 2007src0258 in P4(3) CELL 0.71073 11.5009 11.5009 16.7834 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0001 0.0001 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM - Y, X, 3/4 + Z SYMM Y, - X, 1/4 + Z SFAC C H N O P S UNIT 72 96 20 8 12 8 MERG 2 OMIT -3.00 55.00 OMIT 1 2 -2 OMIT 1 2 2 OMIT 0 1 2 FMAP 2 PLAN 20 SIZE 0.02 0.05 0.60 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.026500 0.672300 FVAR 0.68701 C1 1 0.337196 0.208628 -0.137950 11.00000 0.02531 0.01885 = 0.01570 0.00392 0.00021 0.00037 C2 1 0.456752 0.208221 -0.151234 11.00000 0.02625 0.02414 = 0.02612 0.00747 0.00493 0.00506 AFIX 43 H2 2 0.493102 0.141624 -0.173614 11.00000 -1.20000 AFIX 0 C3 1 0.522716 0.305168 -0.131751 11.00000 0.02793 0.03231 = 0.03370 0.01091 0.00222 -0.00397 AFIX 43 H3 2 0.604292 0.304974 -0.140647 11.00000 -1.20000 AFIX 0 C4 1 0.469436 0.402129 -0.099339 11.00000 0.04534 0.02373 = 0.03067 0.00710 -0.00429 -0.00848 AFIX 43 H4 2 0.514666 0.468357 -0.085785 11.00000 -1.20000 AFIX 0 C5 1 0.350260 0.403054 -0.086548 11.00000 0.04782 0.02101 = 0.02958 0.00114 0.00191 0.00615 AFIX 43 H5 2 0.314246 0.470011 -0.064420 11.00000 -1.20000 AFIX 0 C6 1 0.283174 0.306355 -0.105978 11.00000 0.02842 0.02644 = 0.02519 0.00309 0.00388 0.00500 AFIX 43 H6 2 0.201504 0.307069 -0.097514 11.00000 -1.20000 AFIX 0 C7 1 0.330877 -0.209215 -0.120302 11.00000 0.01847 0.01397 = 0.01991 -0.00295 0.00076 -0.00300 C8 1 0.349993 -0.208397 -0.201912 11.00000 0.02853 0.02496 = 0.02314 -0.00181 0.00321 -0.00156 AFIX 43 H8 2 0.291405 -0.180377 -0.236890 11.00000 -1.20000 AFIX 0 C9 1 0.454917 -0.248590 -0.232515 11.00000 0.03650 0.02922 = 0.03054 -0.00594 0.01289 -0.00644 AFIX 43 H9 2 0.468445 -0.247838 -0.288352 11.00000 -1.20000 AFIX 0 C10 1 0.539408 -0.289652 -0.181123 11.00000 0.02213 0.02643 = 0.06155 -0.01760 0.01165 -0.00386 AFIX 43 H10 2 0.610987 -0.317579 -0.201904 11.00000 -1.20000 AFIX 0 C11 1 0.520688 -0.290438 -0.099845 11.00000 0.02414 0.02581 = 0.05477 -0.00773 -0.01022 0.00334 AFIX 43 H11 2 0.579796 -0.317995 -0.065106 11.00000 -1.20000 AFIX 0 C12 1 0.415850 -0.251141 -0.068526 11.00000 0.02821 0.02038 = 0.02436 -0.00341 -0.00514 -0.00016 AFIX 43 H12 2 0.402363 -0.252849 -0.012695 11.00000 -1.20000 AFIX 0 C13 1 0.608932 0.123157 0.029679 11.00000 0.01364 0.02392 = 0.02592 -0.00142 0.00156 -0.00259 AFIX 23 H13A 2 0.669210 0.182878 0.019756 11.00000 -1.20000 H13B 2 0.593895 0.081464 -0.020887 11.00000 -1.20000 AFIX 0 C14 1 0.651087 0.038020 0.092753 11.00000 0.01485 0.02680 = 0.02750 -0.00252 -0.00474 0.00199 AFIX 23 H14A 2 0.722896 -0.000392 0.073643 11.00000 -1.20000 H14B 2 0.670524 0.081408 0.141927 11.00000 -1.20000 AFIX 0 C15 1 0.561075 -0.053993 0.112094 11.00000 0.01880 0.02466 = 0.02746 0.00394 -0.00483 0.00582 AFIX 23 H15A 2 0.547299 -0.102967 0.064512 11.00000 -1.20000 H15B 2 0.590587 -0.104687 0.155265 11.00000 -1.20000 AFIX 0 C16 1 -0.054871 0.102293 0.141907 11.00000 0.01630 0.02140 = 0.02563 0.00181 -0.00090 -0.00172 AFIX 23 H16A 2 -0.097779 0.071648 0.188533 11.00000 -1.20000 H16B 2 -0.079499 0.058005 0.094225 11.00000 -1.20000 AFIX 0 C17 1 -0.082598 0.230637 0.130666 11.00000 0.01443 0.02111 = 0.02581 -0.00190 -0.00062 0.00193 AFIX 23 H17A 2 -0.167039 0.239867 0.121112 11.00000 -1.20000 H17B 2 -0.062814 0.273376 0.180041 11.00000 -1.20000 AFIX 0 C18 1 -0.015680 0.282882 0.061139 11.00000 0.01917 0.01826 = 0.02271 0.00085 -0.00489 0.00439 AFIX 23 H18A 2 -0.041445 0.246146 0.010800 11.00000 -1.20000 H18B 2 -0.032216 0.367208 0.057688 11.00000 -1.20000 AFIX 0 N1 3 0.368887 0.010900 -0.005423 11.00000 0.01386 0.01778 = 0.01739 -0.00248 -0.00338 0.00059 N2 3 0.286453 0.146548 0.115309 11.00000 0.01534 0.02158 = 0.01634 -0.00292 -0.00272 -0.00042 N3 3 0.139466 0.065919 0.000835 11.00000 0.01461 0.02150 = 0.01904 -0.00428 -0.00553 0.00187 N4 3 0.499902 0.179682 0.058323 11.00000 0.01398 0.01651 = 0.02152 -0.00021 -0.00114 -0.00070 N5 3 0.071608 0.088020 0.154389 11.00000 0.01580 0.01577 = 0.02086 0.00382 -0.00292 0.00201 O1 4 0.452225 -0.000544 0.136951 11.00000 0.01671 0.02308 = 0.01873 0.00447 -0.00331 0.00113 O2 4 0.109639 0.264810 0.071467 11.00000 0.01762 0.01493 = 0.02047 0.00190 -0.00035 0.00085 P1 5 0.245527 0.010561 -0.047079 11.00000 0.01505 0.01530 = 0.01340 -0.00087 -0.00292 -0.00030 P2 5 0.393410 0.084562 0.073810 11.00000 0.01277 0.01489 = 0.01409 0.00043 -0.00265 -0.00053 P3 5 0.156963 0.136295 0.083222 11.00000 0.01356 0.01454 = 0.01463 -0.00049 -0.00215 0.00074 S1 6 0.254981 0.081679 -0.161899 11.00000 0.03039 0.02464 = 0.01467 0.00321 -0.00466 -0.00238 S2 6 0.196032 -0.158684 -0.080609 11.00000 0.01720 0.01957 = 0.01940 -0.00470 0.00197 -0.00432 H4N 2 0.480622 0.234253 0.028418 11.00000 0.02536 H5N 2 0.089694 0.029891 0.172029 11.00000 0.03137 HKLF 4 REM 2007src0258 in P4(3) REM R1 = 0.0218 for 4844 Fo > 4sig(Fo) and 0.0231 for all 4987 data REM 279 parameters refined using 1 restraints END WGHT 0.0259 0.6856 REM Highest difference peak 0.169, deepest hole -0.270, 1-sigma level 0.045 Q1 1 0.2400 -0.0422 -0.2523 11.00000 0.05 0.17 Q2 1 0.5408 -0.1631 -0.2508 11.00000 0.05 0.17 Q3 1 0.4212 0.0221 0.2188 11.00000 0.05 0.16 Q4 1 0.3023 0.1640 -0.1495 11.00000 0.05 0.15 Q5 1 0.2784 0.1355 0.1640 11.00000 0.05 0.15 Q6 1 0.3982 0.0003 -0.1869 11.00000 0.05 0.15 Q7 1 0.3353 -0.2159 -0.1574 11.00000 0.05 0.14 Q8 1 0.3995 -0.2070 -0.2059 11.00000 0.05 0.14 Q9 1 -0.0836 0.4684 -0.0197 11.00000 0.05 0.14 Q10 1 0.3264 0.0099 -0.2306 11.00000 0.05 0.14 Q11 1 0.5421 -0.0938 0.1676 11.00000 0.05 0.14 Q12 1 0.5712 -0.0189 0.2536 11.00000 0.05 0.14 Q13 1 0.6286 0.0266 0.2326 11.00000 0.05 0.14 Q14 1 0.4374 -0.1064 0.1963 11.00000 0.05 0.13 Q15 1 0.4785 0.3391 -0.1100 11.00000 0.05 0.13 Q16 1 0.4853 0.2639 -0.1522 11.00000 0.05 0.13 Q17 1 -0.1395 0.4082 -0.0240 11.00000 0.05 0.13 Q18 1 0.3125 0.1083 0.1215 11.00000 0.05 0.13 Q19 1 0.6023 0.0022 0.0964 11.00000 0.05 0.13 Q20 1 0.4603 0.1030 -0.1896 11.00000 0.05 0.13