TITL s93 in P2(1)/c CELL 0.71073 20.5017 11.5753 15.4309 90.000 107.669 90.000 ZERR 4.00 0.0043 0.0020 0.0030 0.000 0.021 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O CL ZN UNIT 96 112 48 64 12 8 MERG 2 OMIT -3.00 55.00 OMIT 0 0 4 SHEL 7 0.77 DFIX 0.84 O1 H1A O1 H1B O11 H11A O11 H11B O12 H12A O12 H12B O61 H61A O61 H61B DANG 1.35 H1A H1B H11A H11B H12A H12B H61A H61B DANG -2.65 0.04 ZN1 H1A ZN1 H1B ZN2 H11A ZN2 H11B ZN2 H12A ZN2 H12B FMAP 2 PLAN 5 SIZE 0.03 0.14 0.16 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.054000 36.006100 FVAR 0.22906 MOLE 1 C1 1 0.090771 0.383727 0.133660 11.00000 0.02860 0.02525 = 0.02910 0.00479 0.00660 0.00577 AFIX 43 H1 2 0.119057 0.449310 0.154431 11.00000 -1.20000 AFIX 0 C2 1 0.020999 0.399859 0.093430 11.00000 0.03387 0.02766 = 0.02794 -0.00114 0.00816 0.00370 AFIX 43 H2 2 0.001595 0.474920 0.089660 11.00000 -1.20000 AFIX 0 C3 1 -0.019635 0.306043 0.059150 11.00000 0.02640 0.03827 = 0.02556 0.00532 0.00884 0.00539 AFIX 43 H3 2 -0.067213 0.315340 0.029290 11.00000 -1.20000 AFIX 0 C4 1 0.010421 0.196927 0.069108 11.00000 0.02350 0.03138 = 0.02898 0.00018 0.00553 -0.00238 AFIX 43 H4 2 -0.016639 0.130360 0.047090 11.00000 -1.20000 AFIX 0 C5 1 0.079497 0.186594 0.111037 11.00000 0.02729 0.02675 = 0.01853 -0.00036 0.01200 -0.00120 C6 1 0.115810 0.073593 0.123121 11.00000 0.02391 0.02711 = 0.01469 -0.00371 0.00565 0.00024 C7 1 0.209796 -0.095521 0.085945 11.00000 0.02046 0.02775 = 0.02121 -0.00522 0.00702 -0.00267 C8 1 0.249845 -0.206159 0.109420 11.00000 0.01960 0.02643 = 0.02484 -0.00096 0.00750 0.00188 C9 1 0.241504 -0.298278 0.049842 11.00000 0.02782 0.03150 = 0.02536 -0.00317 0.00709 -0.00152 AFIX 43 H9 2 0.210044 -0.294433 -0.009704 11.00000 -1.20000 AFIX 0 C10 1 0.280568 -0.396206 0.079988 11.00000 0.03105 0.02663 = 0.02461 -0.00422 0.00926 0.00079 AFIX 43 H10 2 0.275766 -0.461274 0.041026 11.00000 -1.20000 AFIX 0 C11 1 0.326138 -0.399610 0.165834 11.00000 0.02695 0.02588 = 0.02246 -0.00062 0.00625 0.00298 AFIX 43 H11 2 0.352812 -0.466693 0.187441 11.00000 -1.20000 AFIX 0 C12 1 0.332201 -0.303199 0.219879 11.00000 0.02379 0.03177 = 0.02180 -0.00039 0.00821 -0.00312 C13 1 0.381979 -0.293147 0.314571 11.00000 0.02511 0.02877 = 0.01611 0.00203 0.00548 -0.00276 C14 1 0.429852 -0.376023 0.355875 11.00000 0.02348 0.02624 = 0.03121 -0.00079 0.00843 0.00003 AFIX 43 H14 2 0.431660 -0.447797 0.326835 11.00000 -1.20000 AFIX 0 C15 1 0.474157 -0.352146 0.438935 11.00000 0.02809 0.02841 = 0.02868 0.00874 0.00773 0.00339 AFIX 43 H15 2 0.508000 -0.407165 0.468437 11.00000 -1.20000 AFIX 0 C16 1 0.470172 -0.246719 0.481309 11.00000 0.02945 0.02905 = 0.02270 0.00117 0.00608 -0.00222 AFIX 43 H16 2 0.500900 -0.229074 0.539546 11.00000 -1.20000 AFIX 0 C17 1 0.420666 -0.169489 0.436457 11.00000 0.01995 0.03088 = 0.01882 -0.00117 0.00646 -0.00209 C18 1 0.411358 -0.052907 0.469647 11.00000 0.02116 0.02663 = 0.02026 -0.00261 0.00666 -0.00206 C19 1 0.320228 0.180571 0.367937 11.00000 0.02557 0.03123 = 0.02031 -0.00710 0.00811 -0.00643 C20 1 0.305426 0.301756 0.380668 11.00000 0.01968 0.02522 = 0.02909 0.00579 0.00902 -0.00115 C21 1 0.337121 0.361465 0.461567 11.00000 0.02625 0.03468 = 0.01996 0.00078 0.00831 -0.00225 AFIX 43 H21 2 0.368154 0.322287 0.511272 11.00000 -1.20000 AFIX 0 C22 1 0.323432 0.475935 0.469010 11.00000 0.03121 0.03318 = 0.02113 -0.00542 0.01095 -0.00436 AFIX 43 H22 2 0.343253 0.516982 0.524041 11.00000 -1.20000 AFIX 0 C23 1 0.279858 0.529847 0.393909 11.00000 0.03354 0.02607 = 0.03172 -0.00137 0.01361 -0.00040 AFIX 43 H23 2 0.271593 0.610430 0.395748 11.00000 -1.20000 AFIX 0 C24 1 0.248083 0.467763 0.315965 11.00000 0.02666 0.03003 = 0.02642 -0.00175 0.01000 0.00114 AFIX 43 H24 2 0.216750 0.505650 0.265791 11.00000 -1.20000 AFIX 0 N1 3 0.119392 0.278989 0.144092 11.00000 0.02386 0.02995 = 0.02598 -0.00405 0.00966 -0.00241 N2 3 0.080263 -0.021223 0.120208 11.00000 0.02727 0.02898 = 0.02625 0.00179 0.01293 0.00367 AFIX 93 H2A 2 0.100808 -0.088855 0.127079 11.00000 -1.20000 H2B 2 0.035852 -0.017254 0.111381 11.00000 -1.20000 AFIX 0 N3 3 0.181984 0.081418 0.135691 11.00000 0.02169 0.02301 = 0.02278 -0.00081 0.00643 -0.00210 N4 3 0.220192 -0.022390 0.153801 11.00000 0.02107 0.02189 = 0.02141 -0.00512 0.00595 0.00083 N5 3 0.166551 -0.082685 0.003274 11.00000 0.02887 0.02890 = 0.01576 -0.00326 0.00376 0.00523 AFIX 93 H5A 2 0.141182 -0.020043 -0.010530 11.00000 -1.20000 H5B 2 0.163145 -0.136785 -0.037934 11.00000 -1.20000 AFIX 0 N6 3 0.295031 -0.208624 0.193499 11.00000 0.02133 0.02168 = 0.01984 0.00048 0.00596 0.00138 N7 3 0.376357 -0.193840 0.353920 11.00000 0.02428 0.02769 = 0.02042 0.00394 0.00724 -0.00034 N8 3 0.442509 -0.021174 0.554340 11.00000 0.02868 0.02834 = 0.02060 0.00295 0.00466 0.00113 AFIX 93 H8A 2 0.436933 0.049269 0.572345 11.00000 -1.20000 H8B 2 0.468841 -0.070471 0.592771 11.00000 -1.20000 AFIX 0 N9 3 0.371187 0.013203 0.407058 11.00000 0.02485 0.02762 = 0.01933 -0.00008 0.00448 -0.00019 N10 3 0.361926 0.124860 0.435003 11.00000 0.02649 0.02576 = 0.01751 -0.00181 0.00212 -0.00177 N11 3 0.291932 0.137287 0.286651 11.00000 0.01675 0.01570 = 0.00591 0.00046 -0.00149 0.00108 N12 3 0.260983 0.353542 0.310064 11.00000 0.02415 0.02855 = 0.02366 -0.00159 0.00907 -0.00091 O1 4 0.269775 0.312233 0.117058 11.00000 0.02893 0.02916 = 0.02515 -0.00064 0.00941 -0.00034 O11 4 0.380276 -0.006000 0.205211 11.00000 0.02640 0.03062 = 0.02651 -0.00092 0.01119 -0.00271 O12 4 0.233242 -0.082541 0.346286 11.00000 0.02805 0.03508 = 0.02286 0.00188 0.01133 0.00326 ZN1 6 0.221830 0.237832 0.200373 11.00000 0.02142 0.02480 = 0.01950 0.00030 0.00392 0.00069 ZN2 6 0.307152 -0.050985 0.278555 11.00000 0.02192 0.02571 = 0.01689 -0.00021 0.00426 -0.00025 H1A 2 0.258088 0.370458 0.083313 11.00000 0.38758 H1B 2 0.308382 0.291758 0.112976 11.00000 0.09162 H11A 2 0.389834 0.065469 0.208219 11.00000 0.01226 H11B 2 0.418940 -0.037873 0.226677 11.00000 0.04968 H12A 2 0.206774 -0.028368 0.350699 11.00000 0.05780 H12B 2 0.209018 -0.142796 0.336478 11.00000 0.08908 MOLE 2 O31 4 0.158697 0.715999 0.332515 11.00000 0.04325 0.03415 = 0.03592 0.01103 -0.00042 -0.00802 O32 4 0.071863 0.592261 0.251776 11.00000 0.05435 0.02933 = 0.04501 0.00124 0.00920 -0.01018 O33 4 0.125238 0.715210 0.173369 11.00000 0.06335 0.07708 = 0.04052 -0.00332 0.03131 -0.01513 O34 4 0.053394 0.791578 0.248247 11.00000 0.05193 0.03848 = 0.04953 0.00388 0.01184 0.01265 CL31 5 0.101006 0.703912 0.249938 11.00000 0.03234 0.02927 = 0.02225 0.00178 0.00636 -0.00264 MOLE 3 O41 4 0.146008 0.041781 0.465769 11.00000 0.04334 0.03992 = 0.03280 0.00438 0.00989 0.00400 O42 4 0.185478 0.230267 0.449769 11.00000 0.03807 0.06109 = 0.03377 0.00595 0.00654 -0.01026 O43 4 0.069911 0.187578 0.393408 11.00000 0.02768 0.04268 = 0.05995 -0.00485 0.01259 0.00489 O44 4 0.145255 0.110910 0.321786 11.00000 0.08648 0.06449 = 0.02311 0.00436 0.01999 0.03587 CL41 5 0.136178 0.141817 0.407774 11.00000 0.02705 0.04275 = 0.02208 -0.00215 0.00635 0.00554 MOLE 4 O51 4 0.502912 0.198610 0.297449 11.00000 0.05882 0.04827 = 0.01984 0.00886 0.01416 0.02043 O52 4 0.494542 0.370856 0.215401 11.00000 0.04036 0.04256 = 0.04573 0.00346 0.01753 -0.01496 O53 4 0.406190 0.236237 0.173996 11.00000 0.02966 0.05230 = 0.03350 -0.01009 0.00261 -0.00396 O54 4 0.426031 0.342788 0.310538 11.00000 0.04077 0.03825 = 0.03553 -0.00545 0.02062 0.00516 CL51 5 0.457911 0.287982 0.250999 11.00000 0.02367 0.02697 = 0.02159 0.00272 0.00636 0.00060 MOLE 5 O61 4 0.061589 0.436195 0.389483 11.00000 0.03259 0.03618 = 0.02968 -0.00204 0.01067 -0.00415 H61A 2 0.053501 0.365137 0.382541 11.00000 0.11815 H61B 2 0.068657 0.461102 0.341872 11.00000 0.01822 HKLF 4 REM s93 in P2(1)/c REM R1 = 0.0821 for 5761 Fo > 4sig(Fo) and 0.1130 for all 7835 data REM 546 parameters refined using 18 restraints END WGHT 0.0540 35.9803 REM Highest difference peak 1.075, deepest hole -0.771, 1-sigma level 0.163 Q1 1 0.2534 -0.0529 0.2440 11.00000 0.05 1.08 Q2 1 0.2244 -0.0364 0.2565 11.00000 0.05 1.07 Q3 1 0.2980 0.0224 0.2726 11.00000 0.05 0.99 Q4 1 0.3029 0.2456 0.3489 11.00000 0.05 0.91 Q5 1 0.1682 0.2418 0.1664 11.00000 0.05 0.86