TITL 04src1114 in P-1 CELL 0.71073 11.0194 13.2296 16.9834 110.038 93.940 109.791 ZERR 2.00 0.0006 0.0021 0.0040 0.011 0.010 0.012 LATT 1 SFAC C H N O CL MN UNIT 76 76 32 20 4 2 MERG 2 OMIT -3.00 55.00 OMIT -2 -2 2 OMIT -2 -2 3 SHEL 7 0.77 DFIX 0.84 0.01 O1 H1WA O1 H1WB O2 H2WA O2 H2WB DANG 1.35 0.01 H1WA H1WB H2WA H2WB DANG -2.65 0.04 MN1 H1WA MN1 H1WB MN1 H2WA MN1 H2WB DELU 0.01 SIMU 0.01 FMAP 2 PLAN 5 ACTA SIZE 0.04 0.16 0.42 BOND $H BUMP 0.01000 L.S. 20 TEMP -153.00 WGHT 0.091200 4.290400 EXTI 0.004176 FVAR 0.55753 0.80416 MOLE 1 C1 1 0.777601 -0.293308 0.299754 11.00000 0.03448 0.02518 = 0.03550 0.00429 0.01164 0.00678 AFIX 43 H1 2 0.720247 -0.307843 0.249241 11.00000 -1.20000 AFIX 0 C2 1 0.852151 -0.359472 0.294058 11.00000 0.04293 0.02434 = 0.04691 0.00172 0.01837 0.00901 AFIX 43 H2 2 0.846571 -0.418079 0.240802 11.00000 -1.20000 AFIX 0 C3 1 0.934754 -0.339084 0.366884 11.00000 0.03923 0.02584 = 0.05953 0.01284 0.02192 0.01557 AFIX 43 H3 2 0.986635 -0.384123 0.364883 11.00000 -1.20000 AFIX 0 C4 1 0.941715 -0.252504 0.443062 11.00000 0.03171 0.02332 = 0.04823 0.01326 0.01326 0.01398 AFIX 43 H4 2 0.998405 -0.237294 0.494080 11.00000 -1.20000 AFIX 0 C5 1 0.864584 -0.187534 0.444349 11.00000 0.02531 0.02031 = 0.03830 0.01188 0.01133 0.00786 C6 1 0.871338 -0.090585 0.523970 11.00000 0.02334 0.01945 = 0.03211 0.01199 0.00782 0.00736 C7 1 0.951970 -0.060923 0.601526 11.00000 0.02711 0.02628 = 0.03699 0.01499 0.00412 0.01225 AFIX 43 H7 2 1.003382 -0.104689 0.605248 11.00000 -1.20000 AFIX 0 C8 1 0.957797 0.031385 0.672912 11.00000 0.02958 0.02939 = 0.03039 0.01304 0.00048 0.01057 AFIX 43 H8 2 1.012573 0.051727 0.726149 11.00000 -1.20000 AFIX 0 C9 1 0.882724 0.094048 0.665960 11.00000 0.02892 0.02287 = 0.02699 0.00848 0.00407 0.00979 AFIX 43 H9 2 0.884654 0.158644 0.713919 11.00000 -1.20000 AFIX 0 C10 1 0.804393 0.059528 0.586610 11.00000 0.02148 0.02118 = 0.02756 0.01166 0.00458 0.00836 C11 1 0.724660 0.126965 0.575872 11.00000 0.01972 0.02123 = 0.02553 0.01179 0.00520 0.00680 C12 1 0.504172 0.119516 0.415031 11.00000 0.02857 0.02126 = 0.02220 0.00875 0.00602 0.00973 C13 1 0.433787 0.197174 0.414050 11.00000 0.02590 0.02257 = 0.02530 0.01254 0.00383 0.00876 C14 1 0.355274 0.184898 0.341213 11.00000 0.03091 0.02680 = 0.02550 0.01235 0.00232 0.00692 AFIX 43 H14 2 0.344831 0.125388 0.287259 11.00000 -1.20000 AFIX 0 C15 1 0.292620 0.261353 0.349056 11.00000 0.03024 0.03255 = 0.03066 0.01745 -0.00128 0.01018 AFIX 43 H15 2 0.237775 0.254307 0.300194 11.00000 -1.20000 AFIX 0 C16 1 0.309599 0.347762 0.427635 11.00000 0.02476 0.02762 = 0.03760 0.01866 0.00209 0.00972 AFIX 43 H16 2 0.267031 0.400807 0.433883 11.00000 -1.20000 AFIX 0 C17 1 0.391339 0.355254 0.498056 11.00000 0.02365 0.02178 = 0.03181 0.01575 0.00485 0.00828 C18 1 0.417011 0.443769 0.586072 11.00000 0.02217 0.01964 = 0.03384 0.01353 0.00572 0.00729 C19 1 0.361158 0.527265 0.607652 11.00000 0.02598 0.02196 = 0.04280 0.01512 0.00421 0.00956 AFIX 43 H19 2 0.304017 0.530977 0.565158 11.00000 -1.20000 AFIX 0 C20 1 0.390288 0.603807 0.691300 11.00000 0.03012 0.02406 = 0.04466 0.01271 0.00625 0.01411 AFIX 43 H20 2 0.353368 0.661368 0.707349 11.00000 -1.20000 AFIX 0 C21 1 0.473224 0.597033 0.752009 11.00000 0.03034 0.01865 = 0.03548 0.00828 0.00610 0.00910 AFIX 43 H21 2 0.493936 0.649133 0.810318 11.00000 -1.20000 AFIX 0 C22 1 0.525735 0.512370 0.725975 11.00000 0.02546 0.01668 = 0.03037 0.00913 0.00530 0.00663 C23 1 0.613958 0.493726 0.785749 11.00000 0.02824 0.01796 = 0.02912 0.00791 0.00374 0.00700 C24 1 0.713649 0.294057 0.817816 11.00000 0.03497 0.02118 = 0.01899 0.00729 0.00497 0.01158 C25 1 0.833736 0.294595 0.864694 11.00000 0.03378 0.01958 = 0.02073 0.00711 0.00128 0.00825 C26 1 0.828893 0.199074 0.883375 11.00000 0.04140 0.02376 = 0.03603 0.01377 -0.00936 0.00280 AFIX 43 H26 2 0.747805 0.134848 0.871056 11.00000 -1.20000 AFIX 0 C27 1 0.945798 0.200032 0.920540 11.00000 0.04970 0.03227 = 0.05369 0.02225 -0.00891 0.00818 AFIX 43 H27 2 0.946581 0.134568 0.931646 11.00000 -1.20000 AFIX 0 C28 1 1.060734 0.296969 0.941160 11.00000 0.04032 0.03546 = 0.04789 0.01792 -0.01008 0.00916 AFIX 43 H28 2 1.141585 0.299348 0.966785 11.00000 -1.20000 AFIX 0 C29 1 1.056226 0.391023 0.923817 11.00000 0.03518 0.02606 = 0.02493 0.00825 -0.00159 0.00818 C30 1 1.176933 0.496979 0.944180 11.00000 0.03692 0.02492 = 0.02259 0.00493 0.00158 0.00970 C31 1 1.178510 0.582368 0.914152 11.00000 0.03924 0.03043 = 0.03143 0.01211 0.00421 0.00855 AFIX 43 H31 2 1.100862 0.575084 0.880793 11.00000 -1.20000 AFIX 0 C32 1 1.294336 0.678194 0.933309 11.00000 0.04815 0.03231 = 0.03849 0.01453 0.00800 0.00402 AFIX 43 H32 2 1.297619 0.737660 0.913244 11.00000 -1.20000 AFIX 0 C33 1 1.405289 0.686182 0.982093 11.00000 0.03727 0.03691 = 0.03713 0.00771 0.00780 -0.00025 AFIX 43 H33 2 1.486437 0.750882 0.995917 11.00000 -1.20000 AFIX 0 C34 1 1.395861 0.598735 1.010168 11.00000 0.03155 0.04116 = 0.03132 0.00487 0.00298 0.00597 AFIX 43 H34 2 1.472462 0.604884 1.043904 11.00000 -1.20000 AFIX 0 N1 3 0.781875 -0.209555 0.372869 11.00000 0.02851 0.02190 = 0.03243 0.00588 0.00826 0.00796 N2 3 0.797211 -0.030507 0.516814 11.00000 0.02180 0.01965 = 0.02736 0.00969 0.00553 0.00725 N3 3 0.729065 0.214925 0.634597 11.00000 0.01534 0.00718 = 0.01386 0.00148 0.00036 0.00476 N4 3 0.648623 0.085643 0.497986 11.00000 0.02703 0.02128 = 0.02227 0.00815 0.00508 0.01304 AFIX 43 H4A 2 0.644498 0.022157 0.456058 11.00000 -1.20000 AFIX 0 N5 3 0.577213 0.150064 0.488389 11.00000 0.02539 0.02105 = 0.02398 0.01080 0.00524 0.01187 N6 3 0.486148 0.027336 0.343364 11.00000 0.04560 0.03081 = 0.02676 0.00325 -0.00464 0.01930 AFIX 93 H6A 2 0.526550 -0.019739 0.343457 11.00000 -1.20000 H6B 2 0.433904 0.013842 0.296181 11.00000 -1.20000 AFIX 0 N7 3 0.451168 0.281341 0.490755 11.00000 0.02403 0.02097 = 0.02615 0.01123 0.00483 0.00906 N8 3 0.498409 0.437368 0.644475 11.00000 0.02682 0.01802 = 0.02898 0.01038 0.00436 0.00864 N9 3 0.655956 0.569302 0.867158 11.00000 0.04067 0.02341 = 0.02719 0.00361 -0.00070 0.01537 AFIX 93 H9A 2 0.706931 0.559010 0.903388 11.00000 -1.20000 H9B 2 0.632706 0.629487 0.884671 11.00000 -1.20000 AFIX 0 N10 3 0.640969 0.401771 0.751887 11.00000 0.03095 0.02032 = 0.02431 0.00731 -0.00059 0.01117 N11 3 0.734264 0.394252 0.807589 11.00000 0.03156 0.01785 = 0.02405 0.00538 -0.00263 0.00838 AFIX 43 H11 2 0.807007 0.455788 0.836107 11.00000 -1.20000 AFIX 0 N12 3 0.607858 0.210864 0.792421 11.00000 0.01944 0.01201 = 0.01616 0.00611 -0.00137 0.00312 AFIX 93 H12A 2 0.539297 0.214564 0.765551 11.00000 -1.20000 H12B 2 0.600231 0.147250 0.801002 11.00000 -1.20000 AFIX 0 N13 3 0.945480 0.388539 0.883985 11.00000 0.03039 0.02262 = 0.02128 0.00795 0.00184 0.00823 N14 3 1.284126 0.504689 0.992586 11.00000 0.03441 0.03389 = 0.02886 0.00751 0.00128 0.01072 O1 4 0.435408 0.161758 0.643388 11.00000 0.02764 0.02300 = 0.02424 0.00845 0.00523 0.00813 O2 4 0.760594 0.425034 0.588019 11.00000 0.03143 0.03490 = 0.05786 0.02792 0.00772 0.01257 MN1 6 0.587600 0.297878 0.608296 11.00000 0.02497 0.01778 = 0.02264 0.00826 0.00241 0.00941 H1WA 2 0.381783 0.183110 0.673468 11.00000 -1.50000 H1WB 2 0.398243 0.155815 0.594611 11.00000 -1.50000 H2WA 2 0.784893 0.396868 0.543462 11.00000 -1.50000 H2WB 2 0.825442 0.466205 0.628127 11.00000 -1.50000 MOLE 2 O41 4 0.720520 0.015343 0.979352 11.00000 0.10955 0.03184 = 0.03890 0.00890 0.01541 0.01775 O42 4 0.690721 -0.179724 0.939493 11.00000 0.09741 0.03213 = 0.06646 0.02356 0.02310 0.01911 O43 4 0.557557 -0.129293 0.859698 11.00000 0.06276 0.05723 = 0.09607 0.00816 0.00001 0.02459 O44 4 0.779811 -0.079890 0.854832 11.00000 0.06594 0.06047 = 0.03838 0.01900 0.01511 0.00827 CL41 5 0.688093 -0.092232 0.909377 11.00000 0.06549 0.02339 = 0.03841 0.00818 0.01395 0.00554 MOLE 3 PART 1 O51 4 1.004485 0.287716 0.373666 21.00000 0.04290 0.07045 = 0.06044 0.04237 0.02247 0.03788 O52 4 0.799717 0.248238 0.298566 21.00000 0.05116 0.06119 = 0.06987 -0.00808 -0.01456 0.02709 O53 4 0.924214 0.434938 0.396307 21.00000 0.06302 0.03521 = 0.07639 0.01703 0.01083 0.01784 O54 4 0.833514 0.292895 0.447570 21.00000 0.06218 0.08696 = 0.07651 0.04585 0.04189 0.03625 CL51 5 0.890181 0.314093 0.377665 21.00000 0.02839 0.03443 = 0.04472 0.01709 0.00821 0.01686 PART 2 SAME O51 > CL51 O56 4 0.851273 0.307740 0.239155 -21.00000 0.03266 0.06038 = 0.09458 0.03705 -0.00773 0.00699 O57 4 1.033525 0.381340 0.348777 -21.00000 0.05009 0.09181 = 0.05259 0.02712 -0.00024 -0.00282 O58 4 1.051544 0.445360 0.240958 -21.00000 0.06044 0.05462 = 0.06658 0.02748 0.01250 -0.00157 O59 4 1.032322 0.260051 0.207909 -21.00000 0.06384 0.06313 = 0.08909 0.00006 0.00496 0.02840 CL56 5 0.990593 0.345609 0.258954 -21.00000 0.03731 0.03913 = 0.04504 0.02012 0.00292 0.01287 MOLE 4 PART 1 C61 1 0.681253 -0.093243 1.167567 21.00000 0.05271 0.09435 = 0.05287 0.03817 0.01486 0.02425 C62 1 0.616019 -0.015296 1.155717 21.00000 0.05109 0.07251 = 0.04032 0.03344 0.01484 0.01449 AFIX 137 H62A 2 0.652915 0.016381 1.114341 21.00000 -1.50000 H62B 2 0.631501 0.048926 1.210756 21.00000 -1.50000 H62C 2 0.520974 -0.060211 1.134304 21.00000 -1.50000 AFIX 0 N61 3 0.731271 -0.154618 1.173574 21.00000 0.08264 0.12860 = 0.10854 0.07723 0.00845 0.05305 PART 2 SAME C61 > N61 C63 1 0.709947 -0.093352 1.145029 -21.00000 0.06570 0.10412 = 0.07214 0.03070 0.00968 0.02477 C64 1 0.621709 -0.032276 1.128105 -21.00000 0.06291 0.07618 = 0.07347 0.01188 0.01279 0.01976 AFIX 137 H64A 2 0.578817 -0.068638 1.067277 -21.00000 -1.50000 H64B 2 0.675339 0.050405 1.143258 -21.00000 -1.50000 H64C 2 0.554366 -0.039415 1.162923 -21.00000 -1.50000 AFIX 0 N63 3 0.796983 -0.123903 1.129050 -21.00000 0.06706 0.12301 = 0.10305 0.03655 -0.01125 0.03826 MOLE 5 PART 1 SAME C61 > N61 C71 1 1.035937 0.305211 0.192599 21.00000 0.04318 0.04765 = 0.04402 0.02553 0.00846 0.01528 C72 1 0.971902 0.176928 0.151530 21.00000 0.05361 0.04920 = 0.05775 0.00255 -0.00160 0.01361 AFIX 137 H72A 2 0.898340 0.154548 0.104904 21.00000 -1.50000 H72B 2 0.938660 0.145928 0.194017 21.00000 -1.50000 H72C 2 1.036152 0.145059 0.128380 21.00000 -1.50000 AFIX 0 N71 3 1.084143 0.401832 0.224486 21.00000 0.05251 0.04268 = 0.06393 0.03201 0.01330 0.01113 PART 2 SAME C61 > N61 C73 1 0.804377 0.249626 0.391676 -21.00000 0.05958 0.06525 = 0.07242 0.01908 0.00848 0.00737 C74 1 0.771501 0.125349 0.330087 -21.00000 0.04221 0.07036 = 0.08548 0.03471 0.04168 0.01833 AFIX 137 H74A 2 0.727881 0.071462 0.356628 -21.00000 -1.50000 H74B 2 0.852856 0.115599 0.316441 -21.00000 -1.50000 H74C 2 0.712498 0.108584 0.277346 -21.00000 -1.50000 AFIX 0 N73 3 0.826639 0.344523 0.440013 -21.00000 0.05977 0.07119 = 0.06421 0.03676 0.03222 0.04628 HKLF 4 REM 04src1114 in P-1 REM R1 = 0.0661 for 7386 Fo > 4sig(Fo) and 0.0906 for all 9802 data REM 721 parameters refined using 825 restraints END WGHT 0.0902 4.4288 REM Highest difference peak 1.138, deepest hole -0.812, 1-sigma level 0.092 Q1 1 0.7681 -0.1007 0.9478 11.00000 0.05 1.14 Q2 1 0.8933 0.2252 0.9625 11.00000 0.05 0.83 Q3 1 0.9085 -0.0299 1.1057 11.00000 0.05 0.66 Q4 1 0.7308 -0.2152 1.1173 11.00000 0.05 0.65 Q5 1 1.0205 0.3179 0.9839 11.00000 0.05 0.62