TITL 2007src1054 in P-1 CELL 0.71073 9.7504 10.2281 14.0530 95.766 107.842 96.617 ZERR 6.00 0.0003 0.0003 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 66 66 6 6 MERG 2 OMIT -3.00 55.00 OMIT 0 3 0 SHEL 7 0.77 EQIV $1 -x+2, -y, -z+1 EQIV $2 x+1, y, z+1 EQIV $3 x-1, y, z-1 HTAB N1 O1_$1 HTAB N101 O201_$2 HTAB N201 O101_$3 ACTA BOND $H SIZE 0.3 0.08 0.04 FMAP 2 PLAN 10 L.S. 20 TEMP -153.00 WGHT 0.021400 2.331000 FVAR 0.64897 MOLE 1 C1 1 0.914651 0.001524 0.348398 11.00000 0.02267 0.01591 = 0.01719 0.00086 0.00471 0.00253 C2 1 0.814492 0.003000 0.242477 11.00000 0.01958 0.01788 = 0.01530 0.00312 0.00125 0.00304 C3 1 0.669248 0.008047 0.252535 11.00000 0.02042 0.01884 = 0.01454 0.00256 0.00298 0.00382 C4 1 0.685122 0.009074 0.355371 11.00000 0.01896 0.02057 = 0.01715 0.00260 0.00203 0.00283 C5 1 0.569490 0.009831 0.392570 11.00000 0.02433 0.03237 = 0.01725 0.00260 0.00614 0.00195 AFIX 43 H5 2 0.583604 0.011253 0.462644 11.00000 -1.20000 AFIX 0 C6 1 0.431448 0.008439 0.323868 11.00000 0.02139 0.03373 = 0.02755 0.00408 0.00648 0.00613 AFIX 43 H6 2 0.349677 0.008828 0.347115 11.00000 -1.20000 AFIX 0 C7 1 0.412534 0.006496 0.222031 11.00000 0.01652 0.03524 = 0.02262 0.00368 -0.00167 0.00460 AFIX 43 H7 2 0.317527 0.004920 0.176158 11.00000 -1.20000 AFIX 0 C8 1 0.530387 0.006806 0.185469 11.00000 0.02413 0.03062 = 0.01423 0.00262 0.00090 0.00672 AFIX 43 H8 2 0.515913 0.006176 0.115416 11.00000 -1.20000 AFIX 0 C9 1 0.855934 0.000248 0.159060 11.00000 0.02288 0.01872 = 0.02058 0.00220 0.00498 0.00127 C10 1 0.750865 0.008551 0.057064 11.00000 0.02787 0.03503 = 0.01453 0.00498 0.00364 0.00597 AFIX 137 H10A 2 0.669204 -0.064622 0.039620 11.00000 -1.50000 H10B 2 0.800849 0.002052 0.006361 11.00000 -1.50000 H10C 2 0.713986 0.093642 0.058662 11.00000 -1.50000 AFIX 0 C11 1 1.008274 -0.011434 0.159549 11.00000 0.02308 0.04399 = 0.02027 0.00540 0.00652 0.00321 AFIX 137 H11A 2 1.070599 -0.013236 0.228795 11.00000 -1.50000 H11B 2 1.046474 0.064991 0.133328 11.00000 -1.50000 H11C 2 1.007158 -0.093679 0.116841 11.00000 -1.50000 AFIX 0 N1 3 0.830249 0.006700 0.409690 11.00000 0.01826 0.02882 = 0.01281 0.00376 0.00043 0.00343 AFIX 43 H1 2 0.863489 0.008339 0.475578 11.00000 -1.20000 AFIX 0 O1 4 1.046943 -0.000818 0.378387 11.00000 0.02044 0.02767 = 0.01838 0.00430 0.00242 0.00405 MOLE 2 C101 1 1.180409 0.313365 0.675007 11.00000 0.02278 0.01743 = 0.01563 0.00330 0.00451 0.00176 C102 1 1.082185 0.317222 0.569299 11.00000 0.02099 0.01850 = 0.01687 0.00379 0.00351 0.00356 C103 1 0.936262 0.321296 0.578641 11.00000 0.02113 0.01770 = 0.01845 0.00269 0.00554 0.00348 C104 1 0.950186 0.319012 0.681065 11.00000 0.02219 0.02123 = 0.01759 0.00247 0.00254 0.00403 C105 1 0.834032 0.320188 0.717405 11.00000 0.02496 0.03356 = 0.01950 0.00370 0.00784 0.00654 AFIX 43 H105 2 0.847160 0.319005 0.787129 11.00000 -1.20000 AFIX 0 C106 1 0.697345 0.323150 0.649291 11.00000 0.02435 0.03540 = 0.02505 0.00317 0.00970 0.00447 AFIX 43 H106 2 0.615487 0.323978 0.672405 11.00000 -1.20000 AFIX 0 C107 1 0.679596 0.324904 0.547719 11.00000 0.02362 0.03433 = 0.02649 0.00459 0.00340 0.00543 AFIX 43 H107 2 0.585415 0.326912 0.501945 11.00000 -1.20000 AFIX 0 C108 1 0.798348 0.323764 0.511522 11.00000 0.02562 0.03202 = 0.02054 0.00355 0.00418 0.00479 AFIX 43 H108 2 0.784782 0.324668 0.441716 11.00000 -1.20000 AFIX 0 C109 1 1.127559 0.319016 0.487385 11.00000 0.02401 0.02081 = 0.01844 0.00332 0.00516 0.00509 C110 1 1.027605 0.334657 0.385552 11.00000 0.03614 0.03843 = 0.01838 0.00609 0.00610 0.00673 AFIX 137 H11D 2 0.970259 0.248178 0.351600 11.00000 -1.50000 H11E 2 1.085450 0.368716 0.344790 11.00000 -1.50000 H11F 2 0.961812 0.397294 0.393746 11.00000 -1.50000 AFIX 0 C111 1 1.279751 0.305408 0.489644 11.00000 0.03012 0.03654 = 0.02391 0.00781 0.01207 0.00716 AFIX 137 H11G 2 1.333887 0.281193 0.554915 11.00000 -1.50000 H11H 2 1.328375 0.390146 0.480213 11.00000 -1.50000 H11I 2 1.276600 0.235979 0.435283 11.00000 -1.50000 AFIX 0 N101 3 1.095201 0.315271 0.735315 11.00000 0.01961 0.03005 = 0.01399 0.00481 0.00261 0.00533 AFIX 43 H101 2 1.127708 0.314262 0.800931 11.00000 -1.20000 AFIX 0 O101 4 1.312971 0.311695 0.706095 11.00000 0.01804 0.03234 = 0.02036 0.00399 0.00306 0.00544 MOLE 3 C201 1 0.346962 0.325027 -0.021125 11.00000 0.02456 0.01788 = 0.01765 0.00283 0.00610 0.00267 C202 1 0.447883 0.341660 0.086300 11.00000 0.01993 0.01761 = 0.01805 0.00251 0.00234 0.00332 C203 1 0.595913 0.347948 0.078704 11.00000 0.02122 0.01862 = 0.01793 0.00208 0.00374 0.00150 C204 1 0.580379 0.332961 -0.024931 11.00000 0.02209 0.01918 = 0.01987 0.00453 0.00617 0.00541 C205 1 0.697446 0.334507 -0.060253 11.00000 0.02644 0.02896 = 0.01868 0.00657 0.00789 0.00463 AFIX 43 H205 2 0.683492 0.323013 -0.130688 11.00000 -1.20000 AFIX 0 C206 1 0.836662 0.353336 0.009875 11.00000 0.02114 0.02995 = 0.02821 0.00523 0.01052 0.00313 AFIX 43 H206 2 0.919372 0.355766 -0.012519 11.00000 -1.20000 AFIX 0 C207 1 0.855167 0.368615 0.112660 11.00000 0.02087 0.03128 = 0.02799 0.00369 0.00351 0.00214 AFIX 43 H207 2 0.950865 0.381253 0.159807 11.00000 -1.20000 AFIX 0 C208 1 0.736252 0.365760 0.147851 11.00000 0.02682 0.02738 = 0.01745 0.00248 0.00413 0.00465 AFIX 43 H208 2 0.750597 0.375856 0.218333 11.00000 -1.20000 AFIX 0 C209 1 0.405157 0.348452 0.169284 11.00000 0.02395 0.01773 = 0.01815 0.00208 0.00566 0.00106 C210 1 0.512813 0.365511 0.274393 11.00000 0.02457 0.03990 = 0.01586 0.00261 0.00199 -0.00017 AFIX 137 H21A 2 0.568389 0.291073 0.281100 11.00000 -1.50000 H21B 2 0.460330 0.367386 0.323748 11.00000 -1.50000 H21C 2 0.579746 0.449169 0.286698 11.00000 -1.50000 AFIX 0 C211 1 0.248570 0.340800 0.165023 11.00000 0.02591 0.03952 = 0.02027 0.00109 0.00818 0.00243 AFIX 137 H21D 2 0.185699 0.326128 0.094352 11.00000 -1.50000 H21E 2 0.234637 0.424315 0.198981 11.00000 -1.50000 H21F 2 0.223213 0.266966 0.198955 11.00000 -1.50000 AFIX 0 N201 3 0.432759 0.318370 -0.081135 11.00000 0.02015 0.02761 = 0.01456 0.00434 0.00273 0.00553 AFIX 43 H201 2 0.399159 0.306286 -0.147575 11.00000 -1.20000 AFIX 0 O201 4 0.212741 0.315152 -0.053343 11.00000 0.01694 0.03138 = 0.02010 0.00375 0.00241 0.00446 HKLF 4 REM 2007src1054 in P-1 REM R1 = 0.0788 for 4122 Fo > 4sig(Fo) and 0.1204 for all 5972 data REM 358 parameters refined using 0 restraints END WGHT 0.0214 2.3373 REM Highest difference peak 0.356, deepest hole -0.312, 1-sigma level 0.063 Q1 1 1.0590 0.2808 0.3385 11.00000 0.05 0.36 Q2 1 0.7391 -0.0061 0.2443 11.00000 0.05 0.31 Q3 1 0.9171 0.2938 0.3659 11.00000 0.05 0.29 Q4 1 0.8182 -0.0456 0.2046 11.00000 0.05 0.27 Q5 1 0.5965 0.3747 0.0274 11.00000 0.05 0.26 Q6 1 0.6294 0.5552 0.2966 11.00000 0.05 0.26 Q7 1 1.4172 0.3192 0.5846 11.00000 0.05 0.25 Q8 1 0.6663 0.0047 0.3011 11.00000 0.05 0.25 Q9 1 1.0075 0.3177 0.5704 11.00000 0.05 0.25 Q10 1 0.9391 0.3102 0.6277 11.00000 0.05 0.25