TITL 2007src0806 in P2(1)/c CELL 0.71073 11.9359 17.2845 21.4406 90.000 92.581 90.000 ZERR 4.00 0.0003 0.0005 0.0006 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C 2.31000 20.84392 1.02000 10.20751 1.58860 0.56870 = 0.86500 51.65125 0.21560 0.003 0.002 11.500 0.770 12.011 SFAC H 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 = 0.04081 57.79977 0.00304 0.000 0.000 0.620 0.320 1.008 SFAC D 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 = 0.04081 57.79977 0.00304 0.000 0.000 0.620 0.320 2.014 SFAC B 2.05450 23.21852 1.33260 1.02100 1.09790 60.34987 = 0.70680 0.14030 -0.19320 0.001 0.001 6.610 0.880 10.811 SFAC N 12.21261 0.00570 3.13220 9.89331 2.01250 28.99754 = 1.16630 0.58260 -11.52901 0.006 0.003 19.600 0.700 14.007 SFAC FE 11.76951 4.76111 7.35731 0.30720 3.52220 15.35351 = 2.30450 76.88058 1.03690 0.346 0.844 3490.000 1.260 55.845 SFAC CL 11.46041 0.01040 7.19641 1.16620 6.25561 18.51942 = 1.64550 47.77846 -9.55741 0.148 0.159 678.000 0.990 35.453 UNIT 184 268 4 4 8 4 12 MERG 2 OMIT -3.00 55.00 SHEL 7 0.82 FMAP 2 PLAN 10 SIZE 0.02 0.05 0.09 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.000000 14.036399 FVAR 0.21697 MOLE 1 C1 1 0.308570 0.147259 0.455922 11.00000 0.02621 0.02510 = 0.02201 -0.00206 0.00161 -0.00075 C2 1 0.302979 0.209467 0.499671 11.00000 0.01842 0.03096 = 0.02446 -0.00064 -0.00093 -0.00002 AFIX 43 H2 2 0.261329 0.255741 0.492705 11.00000 -1.20000 AFIX 0 C3 1 0.368558 0.192402 0.555164 11.00000 0.02951 0.03542 = 0.02296 -0.00582 0.00339 -0.00093 AFIX 43 H3 2 0.376833 0.224023 0.591319 11.00000 -1.20000 AFIX 0 C4 1 0.418788 0.119696 0.546195 11.00000 0.03411 0.03422 = 0.03108 -0.00397 -0.00671 -0.00224 AFIX 43 H4 2 0.467386 0.093327 0.575358 11.00000 -1.20000 AFIX 0 C5 1 0.383913 0.092914 0.485937 11.00000 0.02843 0.02456 = 0.03219 0.00015 -0.00408 0.00184 AFIX 43 H5 2 0.407185 0.045641 0.467990 11.00000 -1.20000 AFIX 0 C6 1 0.518842 0.273638 0.416347 11.00000 0.02994 0.04002 = 0.05895 0.00129 0.02040 -0.00638 AFIX 43 H6 2 0.471435 0.301832 0.387744 11.00000 -1.20000 AFIX 0 C7 1 0.553925 0.297266 0.477946 11.00000 0.04679 0.05578 = 0.06501 -0.03732 0.02907 -0.02663 AFIX 43 H7 2 0.534788 0.344372 0.497662 11.00000 -1.20000 AFIX 0 C8 1 0.622052 0.238095 0.504203 11.00000 0.02199 0.10292 = 0.04256 -0.02891 0.00448 -0.01720 AFIX 43 H8 2 0.656415 0.238241 0.545039 11.00000 -1.20000 AFIX 0 C9 1 0.630617 0.179091 0.460062 11.00000 0.02377 0.07448 = 0.03671 -0.01177 0.00717 0.00758 AFIX 43 H9 2 0.671896 0.132432 0.465718 11.00000 -1.20000 AFIX 0 C10 1 0.567490 0.200750 0.405756 11.00000 0.02729 0.05041 = 0.02573 -0.00374 0.00585 0.00187 AFIX 43 H10 2 0.559137 0.171308 0.368421 11.00000 -1.20000 AFIX 0 C11 1 0.231344 0.229379 0.365349 11.00000 0.02343 0.02629 = 0.02701 -0.00443 -0.00027 -0.00412 C12 1 0.104283 0.115654 0.387739 11.00000 0.02852 0.01658 = 0.02553 -0.00069 -0.00362 0.00326 C13 1 0.038085 0.101534 0.440155 11.00000 0.02772 0.01642 = 0.03061 -0.00294 -0.00455 0.00381 C14 1 -0.073909 0.078169 0.433208 11.00000 0.02511 0.01729 = 0.03931 0.00320 0.00031 -0.00016 AFIX 43 H14 2 -0.115296 0.070746 0.469556 11.00000 -1.20000 AFIX 0 C15 1 -0.126735 0.065448 0.375282 11.00000 0.02825 0.01494 = 0.04624 -0.00451 -0.00888 0.00519 C16 1 -0.064528 0.081519 0.324012 11.00000 0.03841 0.01965 = 0.03701 -0.00675 -0.01401 0.00400 AFIX 43 H16 2 -0.099299 0.075040 0.283618 11.00000 -1.20000 AFIX 0 C17 1 0.045839 0.106576 0.328361 11.00000 0.03222 0.01324 = 0.03175 -0.00216 -0.00449 0.00440 C18 1 0.084825 0.108757 0.507096 11.00000 0.02631 0.03003 = 0.02765 0.00176 0.00064 -0.00134 AFIX 137 H18A 2 0.029223 0.089845 0.535711 11.00000 -1.50000 H18B 2 0.101839 0.163139 0.516340 11.00000 -1.50000 H18C 2 0.153521 0.077942 0.512357 11.00000 -1.50000 AFIX 0 C19 1 -0.244040 0.033544 0.368179 11.00000 0.03060 0.03468 = 0.05968 -0.00882 -0.00711 -0.00527 AFIX 137 H19A 2 -0.265499 0.011376 0.407982 11.00000 -1.50000 H19B 2 -0.246825 -0.006756 0.335996 11.00000 -1.50000 H19C 2 -0.296123 0.075255 0.355939 11.00000 -1.50000 AFIX 0 C20 1 0.101158 0.122081 0.267160 11.00000 0.03987 0.03051 = 0.02857 -0.00363 -0.00919 -0.00025 AFIX 137 H20A 2 0.159752 0.083412 0.261174 11.00000 -1.50000 H20B 2 0.134634 0.173862 0.268240 11.00000 -1.50000 H20C 2 0.044775 0.118971 0.232585 11.00000 -1.50000 AFIX 0 C21 1 0.311272 0.079133 0.345344 11.00000 0.02708 0.02184 = 0.02060 -0.00264 -0.00509 0.00313 C22 1 0.383407 0.100108 0.297353 11.00000 0.02658 0.02770 = 0.02846 -0.00127 -0.00802 0.00225 C23 1 0.451903 0.045591 0.270116 11.00000 0.02829 0.03485 = 0.02673 -0.00685 -0.00243 -0.00268 AFIX 43 H23 2 0.500361 0.062318 0.238848 11.00000 -1.20000 AFIX 0 C24 1 0.452549 -0.031947 0.286574 11.00000 0.02683 0.03030 = 0.03065 -0.01014 -0.00891 0.00737 C25 1 0.376924 -0.053556 0.330648 11.00000 0.03337 0.02048 = 0.02727 -0.00749 -0.01333 0.00172 AFIX 43 H25 2 0.372711 -0.106600 0.341909 11.00000 -1.20000 AFIX 0 C26 1 0.307105 -0.001310 0.359075 11.00000 0.02896 0.02548 = 0.02016 -0.00172 -0.00625 0.00153 C27 1 0.389380 0.181656 0.271971 11.00000 0.03751 0.03680 = 0.03052 0.00357 0.00594 0.00820 AFIX 137 H27A 2 0.445944 0.184032 0.240284 11.00000 -1.50000 H27B 2 0.409956 0.217411 0.306064 11.00000 -1.50000 H27C 2 0.316108 0.196317 0.253134 11.00000 -1.50000 AFIX 0 C28 1 0.532832 -0.089122 0.258733 11.00000 0.02851 0.03692 = 0.05010 -0.01393 -0.00283 0.00026 AFIX 137 H28A 2 0.512056 -0.096850 0.214430 11.00000 -1.50000 H28B 2 0.528834 -0.138627 0.280804 11.00000 -1.50000 H28C 2 0.609453 -0.068814 0.262986 11.00000 -1.50000 AFIX 0 C29 1 0.227621 -0.034858 0.405471 11.00000 0.03490 0.01864 = 0.03467 0.00545 0.00026 0.00050 AFIX 137 H29A 2 0.150887 -0.034205 0.387181 11.00000 -1.50000 H29B 2 0.231205 -0.003749 0.443722 11.00000 -1.50000 H29C 2 0.249529 -0.088246 0.415419 11.00000 -1.50000 AFIX 0 N1 5 0.217956 0.294325 0.357841 11.00000 0.03209 0.02458 = 0.03671 -0.00085 -0.00383 -0.00080 B1 4 0.240084 0.139609 0.387849 11.00000 0.02395 0.02192 = 0.02464 0.00228 0.00345 0.00159 FE1 6 0.466881 0.195869 0.480041 11.00000 0.02274 0.03362 = 0.02806 -0.00794 0.00104 -0.00109 MOLE 2 C101 1 0.753665 0.400254 0.342821 11.00000 0.02744 0.02627 = 0.02897 0.00178 0.00457 0.00834 AFIX 23 H10A 2 0.704369 0.406447 0.304768 11.00000 -1.20000 H10B 2 0.709255 0.373997 0.374479 11.00000 -1.20000 AFIX 0 C102 1 0.784643 0.480084 0.367117 11.00000 0.03890 0.02473 = 0.03562 0.00082 0.00777 0.00128 AFIX 23 H10C 2 0.816659 0.511083 0.333416 11.00000 -1.20000 H10D 2 0.841953 0.475708 0.401777 11.00000 -1.20000 AFIX 0 C103 1 0.680654 0.519962 0.390059 11.00000 0.04451 0.04283 = 0.02962 -0.00574 -0.00105 0.01678 AFIX 23 H10E 2 0.655078 0.492297 0.427264 11.00000 -1.20000 H10F 2 0.619932 0.516941 0.357140 11.00000 -1.20000 AFIX 0 C104 1 0.701903 0.604472 0.406803 11.00000 0.08975 0.03377 = 0.05292 0.00047 0.01982 0.02073 AFIX 137 H10G 2 0.763936 0.607940 0.438211 11.00000 -1.50000 H10H 2 0.634122 0.626810 0.423650 11.00000 -1.50000 H10I 2 0.721327 0.633057 0.369322 11.00000 -1.50000 AFIX 0 C105 1 0.912733 0.383086 0.273723 11.00000 0.02931 0.02271 = 0.03095 0.00622 0.00304 -0.00461 AFIX 23 H10J 2 0.857711 0.394917 0.239106 11.00000 -1.20000 H10K 2 0.946117 0.432712 0.288229 11.00000 -1.20000 AFIX 0 C106 1 1.005096 0.333076 0.248387 11.00000 0.02875 0.02075 = 0.03115 0.00383 0.00458 0.00470 AFIX 23 H10L 2 1.064639 0.325353 0.281452 11.00000 -1.20000 H10M 2 0.973961 0.281692 0.236820 11.00000 -1.20000 AFIX 0 C107 1 1.055510 0.369173 0.192092 11.00000 0.03367 0.02926 = 0.03476 0.00634 0.00623 -0.00017 AFIX 23 H10N 2 1.076453 0.423403 0.201844 11.00000 -1.20000 H10O 2 0.998697 0.369840 0.157000 11.00000 -1.20000 AFIX 0 C108 1 1.158227 0.325715 0.172347 11.00000 0.02737 0.04069 = 0.03266 0.00258 0.00361 -0.00073 AFIX 137 H10P 2 1.213409 0.322970 0.207532 11.00000 -1.50000 H10Q 2 1.191069 0.352810 0.137415 11.00000 -1.50000 H10R 2 1.136675 0.273240 0.159318 11.00000 -1.50000 AFIX 0 C109 1 0.933004 0.337554 0.382761 11.00000 0.02362 0.02777 = 0.02571 -0.00126 -0.00001 0.00253 AFIX 23 H10S 2 0.991119 0.299911 0.371312 11.00000 -1.20000 H10T 2 0.970884 0.387693 0.391092 11.00000 -1.20000 AFIX 0 C110 1 0.881978 0.310221 0.442604 11.00000 0.02899 0.02628 = 0.03498 0.00316 0.00492 -0.00099 AFIX 23 H11A 2 0.820513 0.345432 0.453629 11.00000 -1.20000 H11B 2 0.850423 0.257640 0.436587 11.00000 -1.20000 AFIX 0 C111 1 0.972316 0.309307 0.494769 11.00000 0.02957 0.04303 = 0.03778 0.00747 0.00130 0.00883 AFIX 23 H11C 2 1.002053 0.362351 0.500989 11.00000 -1.20000 H11D 2 1.034877 0.275852 0.482404 11.00000 -1.20000 AFIX 0 C112 1 0.928499 0.279835 0.556113 11.00000 0.04111 0.06362 = 0.03104 0.01219 0.00180 0.00523 AFIX 137 H11E 2 0.866744 0.312912 0.568660 11.00000 -1.50000 H11F 2 0.989088 0.281032 0.588501 11.00000 -1.50000 H11G 2 0.901502 0.226620 0.550606 11.00000 -1.50000 AFIX 0 C113 1 0.803546 0.268536 0.308715 11.00000 0.02509 0.01914 = 0.03499 0.00249 0.00758 -0.00035 AFIX 23 H11H 2 0.754296 0.250527 0.341701 11.00000 -1.20000 H11I 2 0.866620 0.231528 0.306899 11.00000 -1.20000 AFIX 0 C114 1 0.737219 0.266871 0.246347 11.00000 0.02923 0.03112 = 0.04053 0.00769 -0.00872 -0.00169 AFIX 23 H11J 2 0.672347 0.302364 0.248154 11.00000 -1.20000 H11K 2 0.785432 0.285449 0.213076 11.00000 -1.20000 AFIX 0 C115 1 0.696100 0.187125 0.230506 11.00000 0.05040 0.03314 = 0.03249 -0.00037 -0.00616 -0.00064 AFIX 23 H11L 2 0.642682 0.170456 0.261861 11.00000 -1.20000 H11M 2 0.760315 0.150821 0.232508 11.00000 -1.20000 AFIX 0 C116 1 0.638451 0.183265 0.165656 11.00000 0.05177 0.04771 = 0.02604 -0.00314 -0.00040 0.00735 AFIX 137 H11N 2 0.574912 0.219219 0.163419 11.00000 -1.50000 H11O 2 0.611410 0.130516 0.157580 11.00000 -1.50000 H11P 2 0.691980 0.197579 0.134289 11.00000 -1.50000 AFIX 0 N101 5 0.850323 0.347518 0.327163 11.00000 0.02280 0.01995 = 0.03122 0.00300 0.00452 0.00392 MOLE 3 CL21 7 0.198795 0.498244 0.326156 11.00000 0.07845 0.05522 = 0.04213 0.01672 -0.01330 -0.01103 CL22 7 0.373215 0.484877 0.423728 11.00000 0.05265 0.06427 = 0.05790 0.00668 -0.00791 -0.00575 CL23 7 0.142286 0.502646 0.455032 11.00000 0.06878 0.06626 = 0.05798 -0.01895 0.01204 0.00068 C201 1 0.234092 0.462860 0.401184 11.00000 0.05213 0.02696 = 0.03825 0.00064 -0.00183 0.00101 AFIX 13 D201 2 0.224936 0.405351 0.400925 11.00000 -1.20000 HKLF 4 REM 2007src0806 in P2(1)/c REM R1 = 0.0815 for 5304 Fo > 4sig(Fo) and 0.1440 for all 8350 data REM 488 parameters refined using 0 restraints END WGHT 0.0000 14.0251 REM Highest difference peak 0.349, deepest hole -0.359, 1-sigma level 0.085 Q1 1 -0.2892 0.0475 0.4067 11.00000 0.05 0.35 Q2 1 0.4974 -0.1403 0.2369 11.00000 0.05 0.34 Q3 1 0.7393 0.6176 0.3356 11.00000 0.05 0.33 Q4 1 0.4528 0.2445 0.4544 11.00000 0.05 0.31 Q5 1 1.1138 0.3545 0.4625 11.00000 0.05 0.31 Q6 1 0.2092 0.3403 0.3786 11.00000 0.05 0.31 Q7 1 0.5662 -0.1004 0.2906 11.00000 0.05 0.30 Q8 1 0.8562 0.2221 0.2623 11.00000 0.05 0.30 Q9 1 0.0876 0.5326 0.4140 11.00000 0.05 0.30 Q10 1 0.4984 0.0581 0.1633 11.00000 0.05 0.30