TITL 2009src0244p21c in P2(1)/c CELL 0.71073 8.8936 22.0632 7.8946 90.000 106.318 90.000 ZERR 4.00 0.0002 0.0006 0.0002 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O SI CL UNIT 52 68 8 12 4 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB O1W Cl1 EQIV_$1 -x+2, -y, -z+2 HTAB O1W Cl1_$1 FMAP 2 DFIX 0.85 0.02 O1W H1W O1W H2W DANG 1.37 0.02 H1W H2W PLAN 10 SIZE 0.07 0.13 0.28 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 2.875000 FVAR 0.50251 C2 1 0.299892 0.008237 0.607644 11.00000 0.02058 0.01830 = 0.02280 -0.00068 0.00529 -0.00213 AFIX 43 H2 2 0.279650 -0.019550 0.690517 11.00000 -1.20000 AFIX 0 C3 1 0.238671 -0.001900 0.430950 11.00000 0.02273 0.02578 = 0.02557 -0.00506 0.00395 -0.00283 AFIX 43 H3 2 0.175418 -0.036521 0.389891 11.00000 -1.20000 AFIX 0 C4 1 0.270736 0.039679 0.310943 11.00000 0.02542 0.02989 = 0.01661 -0.00452 0.00262 0.00328 AFIX 43 H4 2 0.228794 0.033049 0.187754 11.00000 -1.20000 AFIX 0 C5 1 0.361826 0.089702 0.369501 11.00000 0.01945 0.02744 = 0.01659 0.00247 0.00554 0.00212 AFIX 43 H5 2 0.384842 0.117278 0.287779 11.00000 -1.20000 AFIX 0 C6 1 0.420648 0.099666 0.551679 11.00000 0.01250 0.01934 = 0.01763 0.00073 0.00356 0.00179 C7 1 0.458820 0.072792 0.853543 11.00000 0.01750 0.02063 = 0.01362 -0.00055 0.00381 -0.00135 AFIX 23 H7A 2 0.548420 0.045638 0.906045 11.00000 -1.20000 H7B 2 0.379721 0.067621 0.919079 11.00000 -1.20000 AFIX 0 C22 1 0.968829 0.188946 1.166440 11.00000 0.01933 0.01687 = 0.02458 -0.00142 0.00657 -0.00222 AFIX 43 H22 2 1.032701 0.199293 1.092446 11.00000 -1.20000 AFIX 0 C23 1 1.033365 0.185495 1.344735 11.00000 0.01860 0.02000 = 0.02742 -0.00220 0.00042 -0.00022 AFIX 43 H23 2 1.141573 0.193693 1.395380 11.00000 -1.20000 AFIX 0 C24 1 0.937813 0.169672 1.452434 11.00000 0.02971 0.02087 = 0.01871 0.00018 0.00202 -0.00004 AFIX 43 H24 2 0.981748 0.166819 1.576616 11.00000 -1.20000 AFIX 0 C25 1 0.781121 0.158305 1.379000 11.00000 0.02963 0.01708 = 0.01810 0.00134 0.00584 -0.00236 AFIX 43 H25 2 0.715983 0.148265 1.451837 11.00000 -1.20000 AFIX 0 C26 1 0.718239 0.161710 1.194590 11.00000 0.01969 0.01163 = 0.02075 0.00056 0.00602 0.00025 C27 1 0.738925 0.176128 0.902006 11.00000 0.02028 0.01910 = 0.01490 0.00025 0.00542 -0.00177 AFIX 23 H27A 2 0.792182 0.146178 0.845353 11.00000 -1.20000 H27B 2 0.746018 0.216439 0.849703 11.00000 -1.20000 AFIX 0 C31 1 0.380203 0.216226 0.842067 11.00000 0.02101 0.02364 = 0.02394 0.00032 0.00560 0.00461 AFIX 137 H31A 2 0.280540 0.199326 0.850123 11.00000 -1.50000 H31B 2 0.364541 0.236006 0.727259 11.00000 -1.50000 H31C 2 0.418513 0.246008 0.936452 11.00000 -1.50000 AFIX 0 N1 3 0.389980 0.058166 0.665212 11.00000 0.01559 0.01724 = 0.01639 -0.00015 0.00425 0.00129 N21 3 0.813909 0.177684 1.094112 11.00000 0.01699 0.01441 = 0.01807 -0.00029 0.00451 -0.00165 O6 4 0.503656 0.146417 0.623102 11.00000 0.02246 0.01994 = 0.01583 0.00099 0.00592 -0.00374 O26 4 0.573489 0.150712 1.111377 11.00000 0.01892 0.02623 = 0.01490 -0.00086 0.00537 -0.00344 SI1 5 0.526512 0.154178 0.865560 11.00000 0.01563 0.01624 = 0.01523 -0.00037 0.00461 -0.00054 CL1 6 1.072344 0.096633 0.867000 11.00000 0.02084 0.02134 = 0.02250 0.00327 0.00708 0.00137 MOLE 2 O1W 4 0.848142 0.043056 1.086463 11.00000 0.03071 0.02047 = 0.03350 0.00349 0.01669 0.00083 H1W 2 0.908394 0.057972 1.032221 11.00000 0.04475 H2W 2 0.874743 0.005983 1.109211 11.00000 0.05426 HKLF 4 REM 2009src0244p21c in P2(1)/c REM R1 = 0.0482 for 2948 Fo > 4sig(Fo) and 0.0579 for all 3407 data REM 190 parameters refined using 3 restraints END WGHT 0.0000 2.8697 REM Highest difference peak 0.488, deepest hole -0.317, 1-sigma level 0.074 Q1 1 0.6440 0.1605 0.8689 11.00000 0.05 0.49 Q2 1 0.4756 0.1085 0.8444 11.00000 0.05 0.36 Q3 1 0.4064 0.0898 0.4613 11.00000 0.05 0.31 Q4 1 0.7684 0.1678 1.2859 11.00000 0.05 0.30 Q5 1 0.8693 0.1517 1.4210 11.00000 0.05 0.30 Q6 1 1.0173 0.1017 1.5975 11.00000 0.05 0.29 Q7 1 0.7661 0.1668 1.1415 11.00000 0.05 0.29 Q8 1 0.9877 0.1974 1.2549 11.00000 0.05 0.29 Q9 1 0.3971 0.0787 0.6176 11.00000 0.05 0.27 Q10 1 1.0143 0.0539 0.8552 11.00000 0.05 0.27