TITL 2009src0666 in P2(1) CELL 0.71073 12.0167 5.5605 17.6399 90.000 109.850 90.000 ZERR 2.00 0.0003 0.0001 0.0004 0.000 0.002 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H O S UNIT 40 48 18 2 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 20 SIZE 0.05 0.15 0.20 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.000000 0.804800 FVAR 0.89099 MOLE 1 C1 1 0.805641 0.434795 0.788263 11.00000 0.01957 0.01655 = 0.01466 0.00088 0.00571 -0.00251 AFIX 13 H1 2 0.822024 0.584402 0.821709 11.00000 -1.20000 AFIX 0 C2 1 0.921952 0.324373 0.787644 11.00000 0.01900 0.01641 = 0.01322 0.00258 0.00259 0.00123 AFIX 13 H2 2 0.907593 0.161086 0.762420 11.00000 -1.20000 AFIX 0 C3 1 0.982490 0.485814 0.743515 11.00000 0.01736 0.01747 = 0.01810 -0.00072 0.00741 0.00121 AFIX 13 H3 2 1.019423 0.625418 0.778838 11.00000 -1.20000 AFIX 0 C4 1 0.899053 0.579926 0.662779 11.00000 0.01957 0.01583 = 0.01901 0.00028 0.00703 0.00132 AFIX 13 H4 2 0.938794 0.710986 0.642671 11.00000 -1.20000 AFIX 0 C5 1 0.788445 0.677955 0.675806 11.00000 0.02113 0.01450 = 0.01661 0.00045 0.00625 0.00083 AFIX 13 H5 2 0.812262 0.811332 0.716146 11.00000 -1.20000 AFIX 0 C6 1 0.618626 0.400779 0.847624 11.00000 0.02088 0.02173 = 0.01943 -0.00188 0.00637 -0.00298 C7 1 0.573988 0.611230 0.806322 11.00000 0.02409 0.02208 = 0.02901 -0.00097 0.01006 -0.00341 AFIX 43 H7 2 0.604773 0.670997 0.767006 11.00000 -1.20000 AFIX 0 C8 1 0.483752 0.734838 0.822698 11.00000 0.03084 0.02751 = 0.03233 -0.00279 0.00953 0.00306 AFIX 43 H8 2 0.453879 0.879997 0.794806 11.00000 -1.20000 AFIX 0 C9 1 0.437263 0.648041 0.879227 11.00000 0.02707 0.04160 = 0.03266 -0.00626 0.01158 0.00624 AFIX 43 H9 2 0.375004 0.731815 0.889556 11.00000 -1.20000 AFIX 0 C10 1 0.481960 0.439369 0.920358 11.00000 0.03180 0.04836 = 0.02700 0.00164 0.01584 -0.00016 AFIX 43 H10 2 0.450103 0.379071 0.959059 11.00000 -1.20000 AFIX 0 C11 1 0.573133 0.316425 0.905756 11.00000 0.03297 0.03551 = 0.02370 0.00151 0.01439 -0.00126 AFIX 43 H11 2 0.604649 0.174702 0.935334 11.00000 -1.20000 AFIX 0 C12 1 0.696491 0.771809 0.600335 11.00000 0.02203 0.02322 = 0.01721 0.00352 0.00742 0.00700 AFIX 23 H12A 2 0.732943 0.882766 0.571606 11.00000 -1.20000 H12B 2 0.659015 0.637387 0.563778 11.00000 -1.20000 AFIX 0 C13 1 0.561150 1.096458 0.583636 11.00000 0.01587 0.02081 = 0.01719 -0.00132 0.00080 0.00122 C14 1 0.472267 1.202318 0.616228 11.00000 0.02241 0.03393 = 0.02327 -0.00245 0.00677 0.00945 AFIX 137 H14A 2 0.401427 1.100746 0.600834 11.00000 -1.50000 H14B 2 0.450884 1.364182 0.594096 11.00000 -1.50000 H14C 2 0.506224 1.211421 0.675121 11.00000 -1.50000 AFIX 0 C15 1 0.862556 0.437791 0.528834 11.00000 0.02144 0.02391 = 0.02059 0.00411 0.01088 0.00621 C16 1 0.830884 0.220541 0.476078 11.00000 0.03539 0.02488 = 0.02068 -0.00258 0.01341 -0.00268 AFIX 137 H16A 2 0.839751 0.256425 0.424034 11.00000 -1.50000 H16B 2 0.748703 0.175314 0.467575 11.00000 -1.50000 H16C 2 0.883412 0.087302 0.502000 11.00000 -1.50000 AFIX 0 C17 1 1.167551 0.457875 0.722345 11.00000 0.01799 0.02927 = 0.01927 0.00048 0.00484 -0.00148 C18 1 1.251264 0.284683 0.705072 11.00000 0.02832 0.03225 = 0.03532 -0.00143 0.01514 0.00538 AFIX 137 H18A 2 1.331117 0.353347 0.723310 11.00000 -1.50000 H18B 2 1.225909 0.253942 0.646971 11.00000 -1.50000 H18C 2 1.251577 0.133364 0.733626 11.00000 -1.50000 AFIX 0 C19 1 1.028099 0.087852 0.903539 11.00000 0.02390 0.02205 = 0.01968 0.00062 0.00888 0.00298 C20 1 1.116468 0.107079 0.987025 11.00000 0.04016 0.03762 = 0.02611 0.00833 -0.00066 0.00629 AFIX 137 H20A 2 1.147459 -0.053078 1.006167 11.00000 -1.50000 H20B 2 1.078076 0.174886 1.023138 11.00000 -1.50000 H20C 2 1.181659 0.212004 0.986364 11.00000 -1.50000 AFIX 0 O1 3 0.734442 0.490307 0.707538 11.00000 0.01712 0.01937 = 0.01394 0.00285 0.00300 -0.00185 O2 3 0.609892 0.896865 0.625671 11.00000 0.02263 0.02454 = 0.02080 0.00385 0.00936 0.00788 O3 3 0.586530 1.173741 0.527881 11.00000 0.02507 0.02405 = 0.02213 0.00470 0.00834 0.00507 O4 3 0.869052 0.383602 0.605607 11.00000 0.02443 0.01594 = 0.01766 -0.00187 0.00851 -0.00007 O5 3 0.878563 0.636037 0.508170 11.00000 0.05618 0.01992 = 0.02376 0.00407 0.01928 0.00215 O6 3 1.074654 0.338267 0.732498 11.00000 0.01844 0.02044 = 0.02477 -0.00128 0.00884 0.00097 O7 3 1.175857 0.672221 0.725421 11.00000 0.02658 0.02438 = 0.03975 0.00147 0.01458 -0.00053 O8 3 1.003718 0.309231 0.869667 11.00000 0.02225 0.01844 = 0.01390 0.00126 0.00084 0.00064 O9 3 0.982350 -0.093897 0.870502 11.00000 0.04396 0.01989 = 0.02524 0.00156 0.00926 0.00420 S1 4 0.728456 0.219878 0.829005 11.00000 0.02209 0.01969 = 0.02000 0.00116 0.00877 -0.00164 HKLF 4 REM 2009src0666 in P2(1) REM R1 = 0.0441 for 4201 Fo > 4sig(Fo) and 0.0513 for all 4613 data REM 275 parameters refined using 1 restraints END WGHT 0.0000 0.8052 REM Highest difference peak 0.354, deepest hole -0.259, 1-sigma level 0.056 Q1 1 0.8384 0.5995 0.6740 11.00000 0.05 0.35 Q2 1 1.2992 0.1073 0.6242 11.00000 0.05 0.22 Q3 1 0.7223 0.2341 0.6906 11.00000 0.05 0.22 Q4 1 1.2740 0.7217 0.7430 11.00000 0.05 0.21 Q5 1 0.6342 0.4618 0.7708 11.00000 0.05 0.21 Q6 1 0.4800 0.3543 0.9996 11.00000 0.05 0.20 Q7 1 0.9632 0.5726 0.7809 11.00000 0.05 0.20 Q8 1 0.8851 0.2279 0.6987 11.00000 0.05 0.19 Q9 1 0.6410 0.9338 0.6794 11.00000 0.05 0.19 Q10 1 0.2280 0.9167 0.8433 11.00000 0.05 0.19 Q11 1 1.2833 0.2070 1.0912 11.00000 0.05 0.19 Q12 1 0.7759 0.9765 0.7723 11.00000 0.05 0.19 Q13 1 1.3254 0.6029 0.7829 11.00000 0.05 0.19 Q14 1 0.7629 0.6065 0.6929 11.00000 0.05 0.19 Q15 1 0.7775 0.1469 0.8765 11.00000 0.05 0.19 Q16 1 0.9425 0.4316 0.7676 11.00000 0.05 0.19 Q17 1 1.0390 0.5337 0.6382 11.00000 0.05 0.19 Q18 1 0.7193 0.1034 0.5025 11.00000 0.05 0.19 Q19 1 0.3804 0.7319 0.8251 11.00000 0.05 0.18 Q20 1 0.3098 1.1582 0.5608 11.00000 0.05 0.18