TITL 2008src0391 in P-1 CELL 0.71073 8.0877 8.4452 9.3069 104.517 101.380 114.951 ZERR 1.00 0.0002 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H N O P CL UNIT 6 12 6 4 6 6 MERG 2 OMIT -3.00 55.00 OMIT 0 -2 1 OMIT -1 1 0 OMIT -1 0 1 OMIT -1 0 2 OMIT 0 -1 1 FMAP 2 PLAN 20 SIZE 0.20 0.40 0.60 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.035000 0.793300 FVAR 1.16312 C1 1 0.530994 0.720213 0.423316 11.00000 0.01706 0.01728 = 0.01349 0.00639 0.00898 0.00959 AFIX 23 H1A 2 0.552439 0.620652 0.446126 11.00000 -1.20000 H1B 2 0.655708 0.818095 0.425645 11.00000 -1.20000 AFIX 0 C4 1 0.243270 0.714884 0.254443 11.00000 0.01299 0.01355 = 0.00668 0.00446 0.00340 0.00158 AFIX 23 H4A 2 0.318425 0.853844 0.290121 11.00000 -1.20000 H4B 2 0.152937 0.664240 0.144887 11.00000 -1.20000 AFIX 0 C5 1 0.380435 0.635372 0.258987 11.00000 0.01390 0.01740 = 0.01122 0.00136 0.00622 0.00470 AFIX 23 H5A 2 0.447382 0.661938 0.182489 11.00000 -1.20000 H5B 2 0.304521 0.496911 0.226785 11.00000 -1.20000 AFIX 0 N1 3 0.193334 0.534051 0.589028 11.00000 0.01055 0.00745 = 0.00563 0.00217 0.00297 0.00391 N2 3 0.121474 0.691314 0.846636 11.00000 0.01373 0.00700 = 0.00672 0.00107 0.00375 0.00368 N3 3 0.254855 0.890691 0.667053 11.00000 0.01651 0.00619 = 0.00719 0.00172 0.00540 0.00373 O1 4 0.471309 0.804413 0.546596 11.00000 0.00840 0.01239 = 0.00837 0.00130 0.00365 0.00078 O2 4 0.130462 0.660817 0.360941 11.00000 0.01887 0.02078 = 0.01618 0.00733 0.00642 0.00633 P1 5 0.259164 0.720270 0.549191 11.00000 0.00743 0.00611 = 0.00471 0.00105 0.00159 0.00117 P2 5 0.100444 0.509332 0.721648 11.00000 0.00799 0.00609 = 0.00453 0.00169 0.00114 0.00238 P3 5 0.170197 0.871609 0.803659 11.00000 0.00912 0.00632 = 0.00579 0.00075 0.00173 0.00268 CL1 6 0.222012 0.402567 0.850268 11.00000 0.01589 0.01409 = 0.01150 0.00738 0.00186 0.00818 CL2 6 0.350517 1.101850 1.000004 11.00000 0.01436 0.00876 = 0.00849 -0.00179 0.00108 0.00384 CL3 6 -0.066104 0.902122 0.760887 11.00000 0.01298 0.01769 = 0.02031 0.00519 0.00340 0.00948 HKLF 4 REM 2008src0391 in P-1 REM R1 = 0.0292 for 2248 Fo > 4sig(Fo) and 0.0312 for all 2389 data REM 127 parameters refined using 0 restraints END WGHT 0.0320 0.9126 REM Highest difference peak 0.349, deepest hole -0.655, 1-sigma level 0.109 Q1 1 0.5248 1.1805 1.1357 11.00000 0.05 0.35 Q2 1 -0.2410 0.7592 0.6081 11.00000 0.05 0.34 Q3 1 0.4236 0.8974 0.8274 11.00000 0.05 0.33 Q4 1 0.0511 0.3549 0.7989 11.00000 0.05 0.32 Q5 1 0.1941 0.5595 0.3773 11.00000 0.05 0.31 Q6 1 0.3492 0.7276 0.8537 11.00000 0.05 0.30 Q7 1 0.0481 0.5396 0.5021 11.00000 0.05 0.30 Q8 1 0.0727 0.8485 0.3135 11.00000 0.05 0.30 Q9 1 -0.0321 0.7602 0.4387 11.00000 0.05 0.30 Q10 1 0.1740 0.8374 0.6960 11.00000 0.05 0.30 Q11 1 0.2274 0.4467 0.3575 11.00000 0.05 0.29 Q12 1 0.2733 0.9172 0.7557 11.00000 0.05 0.28 Q13 1 0.3915 0.5884 0.9102 11.00000 0.05 0.28 Q14 1 0.0555 0.4123 0.5140 11.00000 0.05 0.28 Q15 1 0.3083 0.6693 0.2518 11.00000 0.05 0.28 Q16 1 0.1760 0.4357 0.5216 11.00000 0.05 0.28 Q17 1 0.2464 0.4018 0.2624 11.00000 0.05 0.27 Q18 1 0.5400 1.1818 1.0423 11.00000 0.05 0.27 Q19 1 0.1180 0.4340 0.2853 11.00000 0.05 0.27 Q20 1 0.0777 0.4865 0.5748 11.00000 0.05 0.27