TITL 2009src0189 in P-1 CELL 0.71073 7.7644 8.7396 9.6184 108.028 96.346 107.648 ZERR 2.00 0.0002 0.0003 0.0003 0.001 0.002 0.002 LATT 1 SFAC C H N O UNIT 24 16 4 8 MERG 2 OMIT -3.00 55.00 OMIT 1 -2 2 OMIT -2 0 2 OMIT 1 -1 1 SHEL 7 0.77 FMAP 2 PLAN 10 ACTA SIZE 0.4 0.37 0.21 BOND $H L.S. 8 TEMP -153.00 WGHT 0.059400 0.241600 FVAR 1.88275 MOLE 1 C1 1 -0.119097 -0.338987 -0.492271 11.00000 0.03204 0.02122 = 0.02282 0.00342 0.00457 0.00447 AFIX 137 H1A 2 -0.240545 -0.329807 -0.517032 11.00000 -1.50000 H1B 2 -0.126779 -0.413480 -0.433383 11.00000 -1.50000 H1C 2 -0.081904 -0.388436 -0.585047 11.00000 -1.50000 AFIX 0 C2 1 0.020438 -0.164810 -0.403258 11.00000 0.02191 0.02136 = 0.01850 0.00550 0.00380 0.01006 C4 1 0.107721 0.052602 -0.160340 11.00000 0.01880 0.01766 = 0.01694 0.00412 0.00731 0.00445 C5 1 0.082689 0.195067 -0.181930 11.00000 0.02134 0.02222 = 0.01881 0.00744 0.00487 0.00780 AFIX 43 H5 2 -0.001006 0.180561 -0.268911 11.00000 -1.20000 AFIX 0 C6 1 0.180131 0.358479 -0.076246 11.00000 0.02210 0.02023 = 0.02282 0.00870 0.00790 0.00937 AFIX 43 H6 2 0.165271 0.456605 -0.091249 11.00000 -1.20000 AFIX 0 C7 1 0.299673 0.377748 0.051767 11.00000 0.01688 0.01640 = 0.02013 0.00424 0.00748 0.00500 C8 1 0.325270 0.236517 0.075379 11.00000 0.01829 0.02143 = 0.01743 0.00709 0.00699 0.00797 C9 1 0.229141 0.070645 -0.033977 11.00000 0.01951 0.01790 = 0.01972 0.00712 0.00931 0.00759 C10 1 0.255436 -0.077704 -0.013561 11.00000 0.02238 0.02118 = 0.02037 0.00664 0.00694 0.00689 C12 1 0.444343 0.259194 0.211412 11.00000 0.02541 0.02148 = 0.02345 0.00744 0.00640 0.00731 C15 1 0.307512 0.627118 0.242866 11.00000 0.02282 0.01968 = 0.01576 0.00722 0.00442 0.00959 C16 1 0.432938 0.803381 0.342572 11.00000 0.02610 0.01986 = 0.02106 0.00148 0.00282 0.00584 AFIX 137 H16A 2 0.364375 0.882386 0.354843 11.00000 -1.50000 H16B 2 0.537478 0.842199 0.297776 11.00000 -1.50000 H16C 2 0.479632 0.801737 0.440816 11.00000 -1.50000 AFIX 0 N11 3 0.278409 -0.194179 0.004920 11.00000 0.03354 0.02456 = 0.03355 0.01268 0.00906 0.01200 N13 3 0.536090 0.275666 0.321005 11.00000 0.04108 0.03624 = 0.02806 0.01115 -0.00269 0.01009 O2 4 0.135630 -0.074791 -0.444764 11.00000 0.02830 0.02541 = 0.02450 0.00581 0.01026 0.00548 O3 4 -0.000443 -0.113739 -0.256555 11.00000 0.02638 0.01750 = 0.01777 0.00356 0.00562 0.00264 O14 4 0.403992 0.540281 0.157072 11.00000 0.01894 0.01659 = 0.02337 0.00231 0.00517 0.00542 O15 4 0.145448 0.560597 0.234566 11.00000 0.02150 0.02400 = 0.02520 0.00496 0.00716 0.00698 HKLF 4 REM 2009src0189 in P-1 REM R1 = 0.0439 for 2173 Fo > 4sig(Fo) and 0.0544 for all 2622 data REM 165 parameters refined using 0 restraints END WGHT 0.0596 0.2415 REM Highest difference peak 0.380, deepest hole -0.332, 1-sigma level 0.051 Q1 1 0.5616 0.8010 0.3719 11.00000 0.05 0.38 Q2 1 0.3774 0.8506 0.4415 11.00000 0.05 0.32 Q3 1 0.4455 0.8775 0.2766 11.00000 0.05 0.26 Q4 1 0.2027 0.3621 -0.0025 11.00000 0.05 0.23 Q5 1 0.0810 0.1237 -0.1526 11.00000 0.05 0.23 Q6 1 0.1430 0.2748 -0.1198 11.00000 0.05 0.20 Q7 1 0.1460 -0.3695 -0.1122 11.00000 0.05 0.19 Q8 1 0.1964 0.0647 -0.1155 11.00000 0.05 0.19 Q9 1 0.2809 0.3032 0.0765 11.00000 0.05 0.19 Q10 1 0.2470 -0.0130 -0.0246 11.00000 0.05 0.15