TITL 02SOT050 IN P-1 CELL 0.71073 9.3589 16.0760 17.6270 86.856 89.616 84.448 ZERR 4.00 0.0007 0.0020 0.0030 0.012 0.012 0.009 LATT 1 SFAC C FE N O H UNIT 140 4 12 8 116 MERG 0 SHEL 7 0.87 omit 5 16 6 OMIT -3 -1 4 OMIT 5 -2 4 OMIT 2 10 -1 OMIT -1 7 -2 OMIT 0 7 4 OMIT 6 -2 1 OMIT 1 -7 2 OMIT 1 2 6 OMIT -1 -2 -6 OMIT 7 -6 -5 OMIT 0 -7 -4 OMIT 5 10 2 OMIT -5 -10 -2 OMIT -3 -10 3 OMIT -4 -14 3 OMIT 3 10 -3 OMIT -2 -10 -1 OMIT 4 10 0 OMIT -4 -10 0 OMIT 2 10 1 OMIT 5 -7 0 OMIT 4 7 4 OMIT -4 -14 -10 OMIT -3 -14 -2 OMIT -5 2 2 OMIT 3 16 7 OMIT 6 9 13 OMIT -5 -2 -3 HTAB N2 O1_$1 EQIV $1 -x+2, -y, -z HTAB N5 O3_$2 EQIV $2 -x+1, -y+1, -z+1 FMAP 2 HTAB PLAN 20 SIZE 0.10 0.15 0.25 ACTA L.S. 4 TEMP -153.00 WGHT 0.057400 9.050400 BASF 0.44489 FVAR 1.14691 MOLE 1 FE1 2 0.804502 0.016597 0.369384 11.00000 0.01538 0.02042 = 0.01468 -0.00087 0.00301 -0.00084 N1 3 0.766407 -0.017807 0.167199 11.00000 0.01090 0.02218 = 0.01231 -0.00133 0.00160 0.00615 AFIX 43 H1 5 0.683938 0.008280 0.180738 11.00000 -1.20000 AFIX 0 N2 3 0.792633 0.089640 -0.017563 11.00000 0.00719 0.01629 = 0.01133 -0.00369 0.00206 -0.00101 AFIX 43 H2 5 0.879817 0.073531 -0.033366 11.00000 -1.20000 AFIX 0 N3 3 0.609663 0.181403 -0.181211 11.00000 0.00878 0.02407 = 0.01314 0.00068 0.00195 -0.00115 AFIX 43 H3 5 0.526562 0.179378 -0.157866 11.00000 -1.20000 AFIX 0 O1 4 0.944096 -0.022096 0.081131 11.00000 0.01930 0.03275 = 0.02172 0.01030 0.00943 0.00770 O2 4 0.849771 0.172981 -0.158732 11.00000 0.01682 0.02774 = 0.01382 0.00265 0.00331 -0.00101 C1 1 0.660914 0.117905 0.344543 11.00000 0.02314 0.02634 = 0.02353 0.00117 0.00168 0.00952 AFIX 43 H1 5 0.667013 0.158356 0.303585 11.00000 -1.20000 AFIX 0 C2 1 0.716809 0.121907 0.418005 11.00000 0.02275 0.02524 = 0.02850 -0.01153 0.00435 0.00612 AFIX 43 H2 5 0.767575 0.165554 0.435429 11.00000 -1.20000 AFIX 0 C3 1 0.684328 0.049985 0.461058 11.00000 0.01737 0.03581 = 0.02121 -0.00355 0.00392 -0.00107 AFIX 43 H3 5 0.709147 0.036785 0.512787 11.00000 -1.20000 AFIX 0 C4 1 0.608173 0.000355 0.414246 11.00000 0.02041 0.03014 = 0.02813 -0.00494 0.00998 -0.00078 AFIX 43 H4 5 0.573348 -0.051805 0.428686 11.00000 -1.20000 AFIX 0 C5 1 0.594054 0.042890 0.342626 11.00000 0.01532 0.04104 = 0.02313 -0.00937 -0.00154 0.00884 AFIX 43 H5 5 0.547270 0.024328 0.299893 11.00000 -1.20000 AFIX 0 C6 1 0.965339 0.019786 0.291884 11.00000 0.01365 0.02556 = 0.01884 0.00240 0.00233 -0.00169 AFIX 43 H6 5 0.972274 0.061533 0.252104 11.00000 -1.20000 AFIX 0 C7 1 1.020286 0.021944 0.365735 11.00000 0.01680 0.02634 = 0.02150 -0.00407 0.00284 -0.00384 AFIX 43 H7 5 1.071269 0.065013 0.384106 11.00000 -1.20000 AFIX 0 C8 1 0.986878 -0.050497 0.407698 11.00000 0.01961 0.02564 = 0.01307 0.00102 0.00005 0.00422 AFIX 43 H8 5 1.010453 -0.064781 0.459418 11.00000 -1.20000 AFIX 0 C9 1 0.911500 -0.098602 0.358943 11.00000 0.02210 0.01491 = 0.01283 0.00206 -0.00179 0.00572 AFIX 43 H9 5 0.876166 -0.150910 0.372234 11.00000 -1.20000 AFIX 0 C10 1 0.898328 -0.054452 0.286591 11.00000 0.01250 0.01835 = 0.01493 0.00085 0.00442 0.00402 C11 1 0.832556 -0.084315 0.217686 11.00000 0.01545 0.01734 = 0.01495 0.00162 -0.00086 0.00198 AFIX 23 H11A 5 0.907700 -0.117441 0.189326 11.00000 -1.20000 H11B 5 0.759058 -0.121994 0.233826 11.00000 -1.20000 AFIX 0 C12 1 0.824519 0.005913 0.100997 11.00000 0.01357 0.01391 = 0.01276 -0.00291 0.00122 -0.00083 C13 1 0.734988 0.065789 0.050757 11.00000 0.01222 0.01511 = 0.01183 -0.00174 0.00268 -0.00678 C14 1 0.597995 0.104800 0.055164 11.00000 0.01520 0.01091 = 0.01143 -0.00263 -0.00137 -0.00343 C15 1 0.571349 0.154038 -0.013038 11.00000 0.01188 0.01169 = 0.01456 -0.00228 0.00247 -0.00309 C16 1 0.694258 0.142015 -0.057098 11.00000 0.01431 0.01286 = 0.01031 -0.00061 -0.00103 -0.00046 C17 1 0.728383 0.168122 -0.136260 11.00000 0.01651 0.00974 = 0.01863 -0.00042 0.00516 -0.00039 C18 1 0.603572 0.198065 -0.260881 11.00000 0.02028 0.01652 = 0.01288 -0.00041 -0.00191 -0.00317 C19 1 0.475088 0.234622 -0.290346 11.00000 0.02297 0.02649 = 0.01732 -0.00177 0.00121 0.00197 AFIX 43 H19 5 0.397714 0.249586 -0.257064 11.00000 -1.20000 AFIX 0 C20 1 0.457688 0.249725 -0.367807 11.00000 0.02608 0.02807 = 0.02317 0.00116 -0.00740 0.00527 AFIX 43 H20 5 0.369083 0.275057 -0.387966 11.00000 -1.20000 AFIX 0 C21 1 0.570853 0.227482 -0.415434 11.00000 0.02983 0.02909 = 0.01540 0.00052 -0.00450 -0.00332 AFIX 43 H21 5 0.560536 0.237925 -0.468780 11.00000 -1.20000 AFIX 0 C22 1 0.697558 0.190545 -0.386268 11.00000 0.02481 0.02862 = 0.01790 -0.00529 0.00023 -0.00140 AFIX 43 H22 5 0.774757 0.175340 -0.419584 11.00000 -1.20000 AFIX 0 C23 1 0.714906 0.174994 -0.308845 11.00000 0.01354 0.02006 = 0.01859 -0.00125 0.00115 0.00097 AFIX 43 H23 5 0.803012 0.148593 -0.288982 11.00000 -1.20000 AFIX 0 C24 1 0.494441 0.102934 0.118681 11.00000 0.00795 0.01700 = 0.01557 0.00211 -0.00414 -0.00186 C25 1 0.472397 0.170646 0.164327 11.00000 0.02179 0.01254 = 0.01620 -0.00026 0.00554 -0.00634 AFIX 43 H25 5 0.527228 0.217062 0.156068 11.00000 -1.20000 AFIX 0 C26 1 0.370843 0.170921 0.221889 11.00000 0.02022 0.01848 = 0.02102 -0.00636 0.00563 0.00372 AFIX 43 H26 5 0.356679 0.217269 0.253207 11.00000 -1.20000 AFIX 0 C27 1 0.290643 0.104196 0.233680 11.00000 0.01623 0.02590 = 0.02037 0.00082 0.00798 0.00152 AFIX 43 H27 5 0.221430 0.104248 0.273352 11.00000 -1.20000 AFIX 0 C28 1 0.310395 0.037711 0.188342 11.00000 0.02046 0.02308 = 0.02860 0.00137 0.00517 -0.00951 AFIX 43 H28 5 0.254290 -0.008181 0.196360 11.00000 -1.20000 AFIX 0 C29 1 0.411162 0.036986 0.131165 11.00000 0.01761 0.01844 = 0.02504 -0.00459 0.00439 -0.00521 AFIX 43 H29 5 0.423707 -0.009422 0.099847 11.00000 -1.20000 AFIX 0 C30 1 0.306632 0.169507 -0.032007 11.00000 0.02044 0.01984 = 0.01833 0.00043 -0.00152 -0.00213 AFIX 43 H30 5 0.305522 0.111627 -0.018145 11.00000 -1.20000 AFIX 0 C31 1 0.180316 0.216490 -0.050999 11.00000 0.01708 0.02307 = 0.01608 -0.00350 -0.00012 -0.00465 AFIX 43 H31 5 0.093119 0.190765 -0.051197 11.00000 -1.20000 AFIX 0 C32 1 0.179702 0.301020 -0.069808 11.00000 0.01931 0.03075 = 0.01293 -0.00578 -0.00249 0.00741 AFIX 43 H32 5 0.092161 0.333816 -0.082113 11.00000 -1.20000 AFIX 0 C33 1 0.306523 0.337264 -0.070583 11.00000 0.02269 0.02091 = 0.01320 0.00283 -0.00180 0.00160 AFIX 43 H33 5 0.306650 0.395324 -0.083907 11.00000 -1.20000 AFIX 0 C34 1 0.434572 0.289919 -0.052093 11.00000 0.01292 0.02206 = 0.01463 -0.00118 -0.00047 -0.00469 AFIX 43 H34 5 0.521604 0.315856 -0.052750 11.00000 -1.20000 AFIX 0 C35 1 0.436673 0.205379 -0.032729 11.00000 0.01191 0.01622 = 0.00740 -0.00234 0.00181 -0.00117 MOLE 2 FE2 2 0.211444 0.495408 0.138538 11.00000 0.01786 0.01689 = 0.01281 0.00023 0.00222 -0.00402 N4 3 0.324756 0.559757 0.320089 11.00000 0.00944 0.03182 = 0.01250 -0.00459 0.00201 -0.00097 AFIX 43 H4A 5 0.233834 0.571706 0.307772 11.00000 -1.20000 AFIX 0 N5 3 0.312333 0.598582 0.520419 11.00000 0.00798 0.02287 = 0.01223 -0.00223 -0.00281 -0.00044 AFIX 43 H5A 5 0.401285 0.583410 0.534897 11.00000 -1.20000 AFIX 0 N6 3 0.139155 0.679283 0.687701 11.00000 0.00902 0.02648 = 0.00930 -0.00325 -0.00229 -0.00055 AFIX 43 H6A 5 0.052899 0.684159 0.667401 11.00000 -1.20000 AFIX 0 O3 4 0.488651 0.534207 0.412463 11.00000 0.01247 0.03286 = 0.01319 -0.00053 -0.00034 0.00540 O4 4 0.372329 0.638685 0.663664 11.00000 0.01278 0.03940 = 0.01823 -0.00553 -0.00030 -0.00096 C36 1 0.182565 0.392795 0.205782 11.00000 0.03065 0.02021 = 0.02564 0.00576 -0.00140 -0.00457 AFIX 43 H36 5 0.247565 0.367951 0.243571 11.00000 -1.20000 AFIX 0 C37 1 0.182977 0.373192 0.129451 11.00000 0.03684 0.01305 = 0.02414 -0.00326 0.00535 -0.00336 AFIX 43 H37 5 0.248256 0.333182 0.106326 11.00000 -1.20000 AFIX 0 C38 1 0.070067 0.423053 0.093291 11.00000 0.03124 0.02717 = 0.02318 -0.00184 0.00262 -0.01378 AFIX 43 H38 5 0.045243 0.422746 0.041144 11.00000 -1.20000 AFIX 0 C39 1 -0.000470 0.473716 0.147234 11.00000 0.01507 0.02224 = 0.03461 0.00080 0.00150 -0.00982 AFIX 43 H39 5 -0.081389 0.513337 0.138033 11.00000 -1.20000 AFIX 0 C40 1 0.070074 0.455332 0.217335 11.00000 0.03070 0.02425 = 0.02051 -0.00266 0.00909 -0.01371 AFIX 43 H40 5 0.046071 0.480535 0.263824 11.00000 -1.20000 AFIX 0 C41 1 0.422059 0.508883 0.120167 11.00000 0.01509 0.02205 = 0.01763 0.00012 0.00407 0.00391 AFIX 43 H41 5 0.498165 0.465225 0.120870 11.00000 -1.20000 AFIX 0 C42 1 0.339695 0.539921 0.055989 11.00000 0.01924 0.02772 = 0.00951 -0.00124 0.00605 -0.00698 AFIX 43 H42 5 0.350340 0.520685 0.006071 11.00000 -1.20000 AFIX 0 C43 1 0.238466 0.604810 0.079367 11.00000 0.01710 0.02304 = 0.01926 0.00604 0.00013 -0.00913 AFIX 43 H43 5 0.169039 0.636609 0.047800 11.00000 -1.20000 AFIX 0 C44 1 0.258479 0.614091 0.157576 11.00000 0.01767 0.01477 = 0.01653 -0.00190 0.00649 -0.00262 AFIX 43 H44 5 0.205502 0.653578 0.187660 11.00000 -1.20000 AFIX 0 C45 1 0.371186 0.554377 0.183511 11.00000 0.01394 0.01909 = 0.01525 -0.00132 0.00014 -0.00546 C46 1 0.430395 0.541115 0.261959 11.00000 0.01610 0.03577 = 0.01331 -0.00409 0.00436 -0.00306 AFIX 23 H46A 5 0.470959 0.482108 0.269927 11.00000 -1.20000 H46B 5 0.509656 0.576974 0.267086 11.00000 -1.20000 AFIX 0 C47 1 0.365384 0.558837 0.392872 11.00000 0.01840 0.01776 = 0.01284 -0.00038 0.00149 -0.00597 C48 1 0.260080 0.591329 0.449233 11.00000 0.01694 0.01818 = 0.00948 0.00047 0.00117 -0.00622 C49 1 0.115552 0.619586 0.449529 11.00000 0.01246 0.01161 = 0.01305 0.00377 0.00167 -0.00296 C50 1 0.081743 0.646103 0.523580 11.00000 0.01705 0.00926 = 0.01321 -0.00079 0.00411 -0.00389 C51 1 0.207572 0.632407 0.565236 11.00000 0.01003 0.01631 = 0.00932 -0.00082 0.00128 0.00023 C52 1 0.248297 0.650194 0.642911 11.00000 0.01178 0.01496 = 0.01737 0.00072 0.00043 -0.00340 C53 1 0.147760 0.702771 0.763441 11.00000 0.01562 0.01758 = 0.01137 -0.00328 -0.00062 -0.00834 C54 1 0.255109 0.668882 0.812099 11.00000 0.01592 0.02553 = 0.01688 0.00055 -0.00052 -0.00375 AFIX 43 H54 5 0.329032 0.629486 0.795126 11.00000 -1.20000 AFIX 0 C55 1 0.253244 0.693390 0.886440 11.00000 0.02109 0.03133 = 0.01615 -0.00053 -0.00315 -0.01226 AFIX 43 H55 5 0.327191 0.670572 0.920317 11.00000 -1.20000 AFIX 0 C56 1 0.146747 0.749931 0.912049 11.00000 0.03810 0.02333 = 0.00862 -0.00411 0.00509 -0.01637 AFIX 43 H56 5 0.146877 0.765787 0.963178 11.00000 -1.20000 AFIX 0 C57 1 0.039564 0.783506 0.862869 11.00000 0.02967 0.01986 = 0.02130 -0.00415 0.00466 -0.00197 AFIX 43 H57 5 -0.034257 0.822889 0.879967 11.00000 -1.20000 AFIX 0 C58 1 0.039825 0.759782 0.788878 11.00000 0.02201 0.02292 = 0.01565 0.00262 0.00073 0.00128 AFIX 43 H58 5 -0.034355 0.782627 0.755154 11.00000 -1.20000 AFIX 0 C59 1 0.018621 0.674397 0.322789 11.00000 0.01466 0.01456 = 0.01463 0.00122 0.00266 -0.00168 AFIX 43 H59 5 0.091347 0.711763 0.319173 11.00000 -1.20000 AFIX 0 C60 1 -0.077728 0.674026 0.264081 11.00000 0.02088 0.01897 = 0.01432 0.00386 0.00085 0.00412 AFIX 43 H60 5 -0.070479 0.710262 0.220095 11.00000 -1.20000 AFIX 0 C61 1 -0.184237 0.621004 0.269517 11.00000 0.01708 0.02708 = 0.01100 -0.00382 -0.00340 0.00092 AFIX 43 H61 5 -0.249392 0.619527 0.228626 11.00000 -1.20000 AFIX 0 C62 1 -0.197067 0.569665 0.334375 11.00000 0.01074 0.02474 = 0.02148 -0.00138 0.00370 -0.00546 AFIX 43 H62 5 -0.272991 0.534507 0.338746 11.00000 -1.20000 AFIX 0 C63 1 -0.100243 0.569652 0.392144 11.00000 0.01303 0.01681 = 0.01546 0.00020 0.00114 0.00350 AFIX 43 H63 5 -0.109011 0.534029 0.436401 11.00000 -1.20000 AFIX 0 C64 1 0.011388 0.621411 0.386823 11.00000 0.00925 0.01260 = 0.01234 -0.00390 0.00066 0.00220 C65 1 -0.161878 0.631202 0.578739 11.00000 0.01600 0.02616 = 0.01966 -0.00017 0.00193 -0.00244 AFIX 43 H65 5 -0.135771 0.572918 0.587683 11.00000 -1.20000 AFIX 0 C66 1 -0.298160 0.664359 0.597231 11.00000 0.01359 0.04087 = 0.01819 -0.00269 0.00380 -0.00059 AFIX 43 H66 5 -0.365366 0.628684 0.618022 11.00000 -1.20000 AFIX 0 C67 1 -0.337313 0.748320 0.585846 11.00000 0.01302 0.04380 = 0.01910 -0.01492 -0.00046 0.00923 AFIX 43 H67 5 -0.431101 0.771073 0.599005 11.00000 -1.20000 AFIX 0 C68 1 -0.239256 0.799827 0.555019 11.00000 0.02604 0.02417 = 0.03765 -0.00705 -0.00652 0.00979 AFIX 43 H68 5 -0.265389 0.858233 0.547117 11.00000 -1.20000 AFIX 0 C69 1 -0.103536 0.766253 0.535785 11.00000 0.01913 0.02466 = 0.02266 -0.00107 -0.00037 -0.00194 AFIX 43 H69 5 -0.037167 0.802003 0.514224 11.00000 -1.20000 AFIX 0 C70 1 -0.062114 0.681667 0.547234 11.00000 0.01589 0.01804 = 0.00838 -0.00188 -0.00067 -0.00268 HKLF 5 REM 02SOT050 IN P-1 REM R1 = 0.0591 for 17568 Fo > 4sig(Fo) and 0.0833 for all 21893 data REM 740 parameters refined using 0 restraints END WGHT 0.0628 7.9069 REM Highest difference peak 0.534, deepest hole -0.375, 1-sigma level 0.083 Q1 1 0.9969 -0.1788 0.3184 11.00000 0.05 0.33 Q2 1 0.8801 0.0616 0.3864 11.00000 0.05 0.32 Q3 1 0.2771 0.5430 0.1819 11.00000 0.05 0.31 Q4 1 0.1098 0.7355 0.7831 11.00000 0.05 0.31 Q5 1 -0.2552 0.4570 0.3822 11.00000 0.05 0.30 Q6 1 -0.1137 0.6550 0.5390 11.00000 0.05 0.30 Q7 1 0.2131 0.6193 0.0823 11.00000 0.05 0.30 Q8 1 0.2245 0.3232 -0.3957 11.00000 0.05 0.29 Q9 1 0.2316 0.3625 0.1120 11.00000 0.05 0.29 Q10 1 0.2557 0.7408 1.0534 11.00000 0.05 0.29 Q11 1 0.3944 0.1003 0.2393 11.00000 0.05 0.28 Q12 1 0.5172 0.2134 -0.2807 11.00000 0.05 0.28 Q13 1 0.6192 -0.1455 0.2171 11.00000 0.05 0.28 Q14 1 -0.0535 0.6009 0.4037 11.00000 0.05 0.27 Q15 1 -0.3991 0.8626 0.5216 11.00000 0.05 0.27 Q16 1 1.0259 -0.0399 0.1425 11.00000 0.05 0.27 Q17 1 -0.1722 0.8660 0.9205 11.00000 0.05 0.27 Q18 1 0.3392 0.4524 0.1372 11.00000 0.05 0.27 Q19 1 0.4709 0.6309 0.2185 11.00000 0.05 0.27 Q20 1 0.5041 0.1756 -0.0219 11.00000 0.05 0.27