TITL 2005src1384 in P2(1) CELL 0.71073 12.3194 10.9269 15.3899 90.000 94.958 90.000 ZERR 2.00 0.0004 0.0003 0.0005 0.000 0.002 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H P FE NI BR UNIT 88 72 4 4 2 8 MERG 2 OMIT -3.00 55.00 OMIT -1 0 2 OMIT 0 1 2 OMIT 1 0 4 FMAP 2 PLAN 20 SIZE 0.01 0.04 0.30 ACTA BOND L.S. 20 TEMP -153.00 WGHT 0.063700 6.296000 FVAR 0.41425 C13 1 0.977647 0.106518 0.848562 11.00000 0.04135 0.10691 = 0.06458 -0.00433 0.01312 -0.01958 AFIX 43 H13 2 1.020564 0.052955 0.816996 11.00000 -1.20000 AFIX 0 C14 1 1.015275 0.153801 0.926298 11.00000 0.03272 0.20294 = 0.07176 -0.02288 -0.00307 0.01361 AFIX 43 H14 2 1.081901 0.123480 0.953794 11.00000 -1.20000 AFIX 0 C15 1 0.958098 0.249316 0.969824 11.00000 0.04318 0.34556 = 0.07892 -0.09537 -0.01433 0.04570 AFIX 43 H15 2 0.991664 0.289763 1.019782 11.00000 -1.20000 AFIX 0 C16 1 0.852455 0.280162 0.936310 11.00000 0.03897 0.19654 = 0.06328 -0.04801 -0.00556 0.01216 AFIX 43 H16 2 0.810968 0.337434 0.966033 11.00000 -1.20000 AFIX 0 C18 1 0.637184 0.015445 0.794437 11.00000 0.03473 0.07936 = 0.03674 -0.01481 0.00823 0.00088 AFIX 43 H18 2 0.685941 0.005548 0.845236 11.00000 -1.20000 AFIX 0 C19 1 0.590846 -0.090149 0.752167 11.00000 0.05520 0.05614 = 0.04351 0.01244 0.00781 0.00801 AFIX 43 H19 2 0.607339 -0.170001 0.773876 11.00000 -1.20000 AFIX 0 C36 1 0.763906 0.078054 0.513238 11.00000 0.17023 0.05062 = 0.08233 -0.03887 0.07963 -0.06552 AFIX 43 H36 2 0.754743 -0.001236 0.488361 11.00000 -1.20000 AFIX 0 C42 1 0.735568 0.735978 0.421217 11.00000 0.06687 0.05925 = 0.07048 0.03186 -0.03781 -0.03865 AFIX 43 H42 2 0.723245 0.795492 0.376451 11.00000 -1.20000 AFIX 0 C43 1 0.689650 0.751100 0.497327 11.00000 0.04975 0.04281 = 0.07289 0.01473 -0.01450 -0.01800 AFIX 43 H43 2 0.645333 0.820679 0.505254 11.00000 -1.20000 AFIX 0 MOLE 1 C1 1 0.602434 0.278235 0.918821 11.00000 0.02621 0.04593 = 0.03126 -0.00544 0.00161 -0.01095 C2 1 0.599807 0.379658 0.973179 11.00000 0.02899 0.04046 = 0.03376 0.00478 0.00256 -0.00543 AFIX 43 H2 2 0.629214 0.457847 0.961849 11.00000 -1.20000 AFIX 0 C3 1 0.546884 0.348598 1.047529 11.00000 0.03029 0.03357 = 0.02871 0.00394 0.00007 0.00383 AFIX 43 H3 2 0.535748 0.401861 1.094732 11.00000 -1.20000 AFIX 0 C4 1 0.513057 0.225400 1.040512 11.00000 0.02495 0.02551 = 0.03369 0.00700 0.00467 -0.00367 AFIX 43 H4 2 0.475177 0.180766 1.081407 11.00000 -1.20000 AFIX 0 C5 1 0.546640 0.181281 0.960537 11.00000 0.03021 0.02304 = 0.05642 -0.00515 -0.00347 -0.00162 AFIX 43 H5 2 0.534438 0.101024 0.938043 11.00000 -1.20000 AFIX 0 C6 1 0.362119 0.337334 0.815334 11.00000 0.03131 0.05014 = 0.03613 0.00036 -0.00723 -0.00821 AFIX 43 H6 2 0.390025 0.319499 0.761097 11.00000 -1.20000 AFIX 0 C7 1 0.363490 0.455289 0.860439 11.00000 0.03247 0.05074 = 0.04280 0.00349 -0.01148 -0.00578 AFIX 43 H7 2 0.391598 0.529779 0.839784 11.00000 -1.20000 AFIX 0 C8 1 0.316056 0.439511 0.939634 11.00000 0.03293 0.03844 = 0.04368 0.00530 -0.00868 0.00089 AFIX 43 H8 2 0.307899 0.500947 0.982260 11.00000 -1.20000 AFIX 0 C9 1 0.282391 0.315038 0.944623 11.00000 0.02442 0.06440 = 0.02956 0.00727 -0.00124 0.00077 AFIX 43 H9 2 0.247113 0.278643 0.990672 11.00000 -1.20000 AFIX 0 C10 1 0.310982 0.256598 0.869129 11.00000 0.03313 0.03376 = 0.04503 -0.00101 -0.00765 -0.00904 C11 1 0.808992 0.226965 0.859954 11.00000 0.03330 0.07093 = 0.04649 -0.01150 0.00350 -0.01248 C12 1 0.872341 0.140362 0.816867 11.00000 0.03316 0.07825 = 0.04703 -0.01893 0.01125 -0.01902 AFIX 43 H12 2 0.841522 0.104120 0.764295 11.00000 -1.20000 AFIX 0 C17 1 0.613556 0.131770 0.763993 11.00000 0.02633 0.05380 = 0.03371 -0.00142 0.01044 -0.00205 C20 1 0.519905 -0.071904 0.677243 11.00000 0.03487 0.03764 = 0.04907 -0.00089 -0.00117 -0.00305 AFIX 43 H20 2 0.485367 -0.140466 0.648737 11.00000 -1.20000 AFIX 0 C21 1 0.499771 0.040824 0.644908 11.00000 0.03672 0.03894 = 0.04293 0.00123 -0.01123 -0.00174 AFIX 43 H21 2 0.452799 0.051217 0.593153 11.00000 -1.20000 AFIX 0 C22 1 0.548042 0.143125 0.687502 11.00000 0.03482 0.04738 = 0.03814 -0.00940 0.00329 -0.00856 AFIX 43 H22 2 0.535166 0.222097 0.662924 11.00000 -1.20000 AFIX 0 C23 1 0.936170 0.471241 0.680520 11.00000 0.01871 0.02113 = 0.04162 -0.00633 -0.00278 0.00693 C24 1 1.027571 0.472665 0.630496 11.00000 0.03663 0.03161 = 0.02954 0.00071 0.00456 0.00416 AFIX 43 H24 2 1.025533 0.467943 0.568739 11.00000 -1.20000 AFIX 0 C25 1 1.122878 0.482426 0.689259 11.00000 0.03166 0.03724 = 0.05644 0.00980 0.00756 0.00718 AFIX 43 H25 2 1.195481 0.486803 0.673107 11.00000 -1.20000 AFIX 0 C26 1 1.092205 0.484534 0.774907 11.00000 0.02123 0.04874 = 0.04398 0.01145 -0.00233 0.00389 AFIX 43 H26 2 1.140332 0.488364 0.826506 11.00000 -1.20000 AFIX 0 C27 1 0.975181 0.479888 0.771034 11.00000 0.03538 0.03790 = 0.02808 -0.00081 0.00222 -0.00390 AFIX 43 H27 2 0.931900 0.482115 0.819192 11.00000 -1.20000 AFIX 0 C28 1 0.922938 0.780935 0.693898 11.00000 0.03614 0.03281 = 0.05543 -0.00215 -0.00211 0.00013 AFIX 43 H28 2 0.845602 0.781021 0.691123 11.00000 -1.20000 AFIX 0 C29 1 0.986424 0.775729 0.621713 11.00000 0.04278 0.03004 = 0.04819 -0.00976 -0.00917 0.00396 AFIX 43 H29 2 0.958796 0.773416 0.562162 11.00000 -1.20000 AFIX 0 C30 1 1.094973 0.774565 0.652015 11.00000 0.03739 0.03072 = 0.05507 0.00262 0.00753 -0.00192 AFIX 43 H30 2 1.154501 0.771339 0.616744 11.00000 -1.20000 AFIX 0 C31 1 1.103261 0.778921 0.743438 11.00000 0.04336 0.03718 = 0.06352 -0.01389 -0.01734 -0.01104 C32 1 0.993957 0.785971 0.770633 11.00000 0.04503 0.04258 = 0.03526 -0.01278 0.00097 -0.00111 AFIX 43 H32 2 0.974014 0.792667 0.828709 11.00000 -1.20000 AFIX 0 C33 1 0.790159 0.307832 0.587890 11.00000 0.05702 0.02789 = 0.03128 -0.01616 0.02369 -0.01125 C34 1 0.869704 0.221327 0.604635 11.00000 0.08327 0.01924 = 0.04755 -0.01129 0.02634 -0.01410 AFIX 43 H34 2 0.933403 0.240039 0.641497 11.00000 -1.20000 AFIX 0 C35 1 0.856190 0.104137 0.566636 11.00000 0.16987 0.02798 = 0.08712 -0.01039 0.07562 -0.00638 AFIX 43 H35 2 0.910788 0.043434 0.577962 11.00000 -1.20000 AFIX 0 C37 1 0.685810 0.163959 0.495607 11.00000 0.11119 0.09848 = 0.07299 -0.05548 0.05197 -0.08125 AFIX 43 H37 2 0.623080 0.143899 0.458026 11.00000 -1.20000 AFIX 0 C38 1 0.695192 0.279161 0.530731 11.00000 0.06195 0.06564 = 0.05277 -0.01850 0.01718 -0.03717 AFIX 43 H38 2 0.640064 0.338748 0.517547 11.00000 -1.20000 AFIX 0 C39 1 0.771316 0.565836 0.551412 11.00000 0.03510 0.03893 = 0.03146 -0.00129 -0.00219 -0.01264 C40 1 0.816921 0.548609 0.473891 11.00000 0.05103 0.04032 = 0.03845 -0.00458 -0.00580 -0.01758 AFIX 43 H40 2 0.859576 0.477676 0.466032 11.00000 -1.20000 AFIX 0 C41 1 0.801421 0.633334 0.407229 11.00000 0.07166 0.09711 = 0.02859 -0.00029 -0.01013 -0.03995 AFIX 43 H41 2 0.833915 0.622842 0.353949 11.00000 -1.20000 AFIX 0 C44 1 0.706586 0.667079 0.562744 11.00000 0.03850 0.02915 = 0.06165 0.00782 -0.01431 -0.01134 AFIX 43 H44 2 0.673997 0.678103 0.615931 11.00000 -1.20000 AFIX 0 P1 3 0.671072 0.270141 0.818405 11.00000 0.02804 0.06661 = 0.04138 -0.01690 0.00588 -0.00916 P2 3 0.795107 0.455386 0.641319 11.00000 0.03187 0.02821 = 0.02984 -0.00551 -0.00214 -0.00092 FE1 4 0.445875 0.323328 0.935168 11.00000 0.02503 0.04033 = 0.02827 0.00383 0.00058 -0.00244 FE2 4 1.021980 0.629101 0.702912 11.00000 0.02616 0.02842 = 0.02941 -0.00023 -0.00118 -0.00019 NI1 5 0.666426 0.467097 0.742737 11.00000 0.02840 0.03912 = 0.03063 -0.00382 -0.00159 0.00938 BR1 6 0.734276 0.614440 0.845360 11.00000 0.03711 0.03597 = 0.03482 -0.00559 0.01038 -0.00033 BR2 6 0.503044 0.483910 0.651807 11.00000 0.03085 0.04326 = 0.05054 0.01684 -0.00852 -0.00121 BR3 6 0.284444 0.090979 0.839554 11.00000 0.04063 0.04523 = 0.05295 0.00237 -0.00536 -0.00902 BR4 6 1.231695 0.784808 0.819041 11.00000 0.05452 0.06296 = 0.10053 -0.01232 -0.03504 -0.01261 HKLF 4 REM 2005src1384 in P2(1) REM R1 = 0.0573 for 7441 Fo > 4sig(Fo) and 0.0767 for all 9182 data REM 478 parameters refined using 1 restraints END WGHT 0.0628 6.4623 REM Highest difference peak 2.305, deepest hole -1.155, 1-sigma level 0.140 Q1 1 0.6880 0.2001 0.8400 11.00000 0.05 2.30 Q2 1 0.7042 0.3417 0.7752 11.00000 0.05 1.46 Q3 1 0.4534 0.2481 0.9339 11.00000 0.05 1.23 Q4 1 1.2108 0.8684 0.8195 11.00000 0.05 1.08 Q5 1 0.2083 0.4065 1.0048 11.00000 0.05 1.05 Q6 1 0.6835 0.5224 0.7203 11.00000 0.05 1.02 Q7 1 0.8515 0.1687 0.9710 11.00000 0.05 0.89 Q8 1 1.2713 0.7843 0.7619 11.00000 0.05 0.80 Q9 1 0.8199 0.1524 0.8873 11.00000 0.05 0.76 Q10 1 0.4997 0.5593 0.6572 11.00000 0.05 0.62 Q11 1 0.9456 0.1204 1.0043 11.00000 0.05 0.61 Q12 1 0.7467 0.6754 0.8438 11.00000 0.05 0.59 Q13 1 0.9262 0.7252 0.3634 11.00000 0.05 0.56 Q14 1 1.0169 0.0715 0.9507 11.00000 0.05 0.56 Q15 1 0.8874 0.5978 0.2561 11.00000 0.05 0.54 Q16 1 0.2808 0.2175 0.9232 11.00000 0.05 0.54 Q17 1 0.6980 0.0373 0.8451 11.00000 0.05 0.49 Q18 1 0.5521 0.1229 0.9697 11.00000 0.05 0.48 Q19 1 0.8219 0.1556 0.5877 11.00000 0.05 0.48 Q20 1 0.5968 0.0782 0.7833 11.00000 0.05 0.47