TITL c2 in C2 CELL 0.71073 14.7118 11.4599 9.8194 90.000 103.911 90.000 ZERR 4.00 0.0003 0.0003 0.0003 0.000 0.002 0.000 LATT -7 SYMM - X, Y, - Z SFAC C H B N O UNIT 28 80 20 4 44 MERG 4 OMIT -3.00 55.00 OMIT 0 2 0 SHEL 7 0.77 DFIX 21 0.04 N11 C12 C12 C13 C13 C14 C14 C15 C15 C16 C16 N11 DFIX 21 0.04 O19 C18 C18 C17 C17 N11 DANG 21.6333 0.04 N11 C13 C12 C14 C13 C15 C14 C16 C15 N11 C16 C12 DANG 21.6333 0.04 O19 C17 C18 N11 C17 C12 C16 C17 DFIX 21 0.04 N21 C22 C22 C23 C23 C24 C24 C25 C25 C26 C26 N21 DFIX 21 0.04 O29 C28 C28 C27 C27 N21 DANG 21.6333 0.04 N21 C23 C22 C24 C23 C25 C24 C26 C25 N21 C26 C22 DANG 21.6333 0.04 O29 C27 C28 N21 C27 C22 C26 C27 DFIX 21 0.04 N31 C32 C32 C33 C33 C34 C34 C35 C35 C36 C36 N31 DFIX 21 0.04 O39 C38 C38 C37 C37 N31 DANG 21.6333 0.04 N31 C33 C32 C34 C33 C35 C34 C36 C35 N31 C36 C32 DANG 21.6333 0.04 O39 C37 C38 N31 C37 C32 C36 C37 DFIX 21 0.04 N41 C42 C42 C43 C43 C44 C44 C45 C45 C46 C46 N41 DFIX 21 0.04 O49 C48 C48 C47 C47 N41 DANG 21.6333 0.04 N41 C43 C42 C44 C43 C45 C44 C46 C45 N41 C46 C42 DANG 21.6333 0.04 O49 C47 C48 N41 C47 C42 C46 C47 SUMP 1.0 0.000001 1 3 1 4 1 5 1 6 delu 0.03 simu 0.03 EQIV $1 -X+1/2, Y-1/2, -Z+1 EQIV $2 -X+1/2, Y+1/2, -Z+1 EQIV $3 -X, Y, -Z EQIV $4 -X, Y, -Z+1 EQIV $5 X+1/2, Y+1/2, Z EQIV $6 -X+1, Y, -Z+1 EQIV $7 X, Y, Z-1 HTAB O7 O3_$1 HTAB O8 O1_$2 HTAB O9 O5_$3 HTAB O10 O6_$4 HTAB N11 O4 rem HTAB O19 O8_$1 HTAB N21 O4 HTAB O29 O8_$6 HTAB N31 O4 HTAB N41 O4 HTAB O49 O8_$7 isor 0.005 N21 C26 C32 O19 N31 FMAP 2 PLAN 5 SIZE 0.16 0.36 0.60 ACTA HTAB BOND $H BUMP -0.070000 L.S. 50 TEMP -153.00 WGHT 0.085400 2.971200 FVAR 0.41998 1.51287 0.22511 0.22106 0.24974 0.30408 MOLE 1 B1 3 0.190006 0.621613 0.413428 11.00000 0.01937 0.03431 = 0.01880 0.00049 0.00113 -0.00589 B2 3 0.298695 0.517851 0.610245 11.00000 0.02911 0.03330 = 0.02221 0.00339 -0.00965 0.00550 B3 3 0.298369 0.725281 0.607069 11.00000 0.03068 0.04117 = 0.03451 0.00364 -0.00277 0.00572 B4 3 0.122919 0.621421 0.155058 11.00000 0.02121 0.04656 = 0.02056 0.00305 0.00204 -0.00315 B5 3 0.018213 0.620826 0.307848 11.00000 0.01961 0.08480 = 0.01948 0.00974 0.00096 -0.00852 O1 5 0.233960 0.514278 0.483553 11.00000 0.02225 0.03346 = 0.02346 0.00111 -0.00697 0.00371 O2 5 0.329672 0.618658 0.674173 11.00000 0.04460 0.03861 = 0.03037 0.00286 -0.01781 0.00140 O3 5 0.235952 0.724704 0.482760 11.00000 0.02886 0.03482 = 0.01785 0.00041 0.00153 0.00312 O4 5 0.197329 0.620183 0.266957 11.00000 0.01835 0.04087 = 0.01935 0.00428 0.00090 -0.00320 O5 5 0.032355 0.619191 0.172948 11.00000 0.01858 0.10294 = 0.01451 -0.00173 0.00104 0.00063 O6 5 0.091071 0.620150 0.420254 11.00000 0.01860 0.04841 = 0.01571 -0.00264 0.00164 0.00069 O7 5 0.336112 0.415875 0.672152 11.00000 0.06190 0.04108 = 0.04598 0.00524 -0.03371 0.00199 AFIX 147 H7 2 0.317981 0.359950 0.617014 11.00000 -1.50000 AFIX 0 O8 5 0.333982 0.822359 0.675233 11.00000 0.06431 0.03610 = 0.03737 0.00464 -0.02245 -0.00549 AFIX 147 H8 2 0.300840 0.879881 0.641203 11.00000 -1.50000 AFIX 0 O9 5 0.138808 0.620143 0.025459 11.00000 0.02089 0.08159 = 0.01680 -0.00055 0.00094 0.00430 AFIX 147 H9 2 0.089584 0.638912 -0.033666 11.00000 -1.50000 AFIX 0 O10 5 -0.071798 0.619632 0.315822 11.00000 0.01994 0.22433 = 0.01728 -0.00634 0.00176 -0.00285 AFIX 147 H10 2 -0.076186 0.650591 0.391519 11.00000 -1.50000 AFIX 0 MOLE 2 PART 1 N11 4 0.363168 0.621139 0.128913 31.00000 0.03537 0.06783 = 0.04531 -0.00790 0.00970 0.00145 AFIX 13 H11 2 0.313173 0.607379 0.169434 31.00000 -1.20000 AFIX 0 C12 1 0.453835 0.624550 0.241981 31.00000 0.03870 0.07414 = 0.03799 -0.00452 0.00657 0.00639 AFIX 23 H12A 2 0.463884 0.549370 0.293067 31.00000 -1.20000 H12B 2 0.507493 0.638635 0.199620 31.00000 -1.20000 AFIX 0 C13 1 0.445521 0.721500 0.339949 31.00000 0.05359 0.07293 = 0.07291 -0.00343 0.02073 0.00330 AFIX 23 H13A 2 0.401179 0.696510 0.395782 31.00000 -1.20000 H13B 2 0.507372 0.732025 0.406079 31.00000 -1.20000 AFIX 0 C14 1 0.414716 0.835137 0.278003 31.00000 0.07096 0.08246 = 0.07314 -0.00253 -0.00078 -0.00083 AFIX 23 H14A 2 0.470590 0.877241 0.264252 31.00000 -1.20000 H14B 2 0.389927 0.880101 0.347249 31.00000 -1.20000 AFIX 0 C15 1 0.340818 0.837094 0.138804 31.00000 0.06601 0.08555 = 0.05534 0.01215 0.01000 -0.01481 AFIX 23 H15A 2 0.277746 0.837599 0.157932 31.00000 -1.20000 H15B 2 0.347750 0.909734 0.087670 31.00000 -1.20000 AFIX 0 C16 1 0.348656 0.735986 0.049738 31.00000 0.04837 0.07487 = 0.04789 0.01519 0.01030 -0.01866 AFIX 23 H16A 2 0.401837 0.748872 0.005989 31.00000 -1.20000 H16B 2 0.290955 0.730602 -0.026576 31.00000 -1.20000 AFIX 0 C17 1 0.364330 0.530410 0.018585 31.00000 0.04435 0.06261 = 0.05372 0.00022 0.02080 -0.01131 AFIX 23 H17A 2 0.299490 0.516077 -0.036283 31.00000 -1.20000 H17B 2 0.400948 0.560038 -0.046541 31.00000 -1.20000 AFIX 0 C18 1 0.405303 0.420541 0.080631 31.00000 0.05532 0.06766 = 0.06134 0.00960 0.00799 -0.01416 AFIX 23 H18A 2 0.470627 0.432416 0.134942 31.00000 -1.20000 H18B 2 0.404800 0.361362 0.007004 31.00000 -1.20000 AFIX 0 O19 5 0.342006 0.381908 0.178253 31.00000 0.03890 0.03643 = 0.04566 0.00562 0.00889 -0.00213 AFIX 147 H19 2 0.286792 0.373252 0.130648 31.00000 -1.50000 AFIX 0 PART 2 SAME N11 > O19 N21 4 0.355135 0.645458 0.152220 41.00000 0.04309 0.05841 = 0.04602 -0.00074 0.01313 -0.00388 AFIX 13 H21 2 0.305165 0.626211 0.190650 41.00000 -1.20000 AFIX 0 C22 1 0.443764 0.624935 0.264835 41.00000 0.02994 0.07310 = 0.03561 0.00609 0.00686 0.00279 AFIX 23 H22A 2 0.450224 0.685033 0.338975 41.00000 -1.20000 H22B 2 0.499003 0.629720 0.224069 41.00000 -1.20000 AFIX 0 C23 1 0.437904 0.505183 0.326264 41.00000 0.04368 0.07247 = 0.06637 0.00657 0.02727 0.00227 AFIX 23 H23A 2 0.500947 0.469264 0.347593 41.00000 -1.20000 H23B 2 0.418863 0.513608 0.415849 41.00000 -1.20000 AFIX 0 C24 1 0.371492 0.425927 0.233415 41.00000 0.05752 0.08711 = 0.07280 -0.01003 0.00004 0.02442 AFIX 23 H24A 2 0.308215 0.438470 0.249123 41.00000 -1.20000 H24B 2 0.389784 0.344331 0.259719 41.00000 -1.20000 AFIX 0 C25 1 0.366915 0.442431 0.077089 41.00000 0.05797 0.07366 = 0.05515 0.00233 0.00600 0.00749 AFIX 23 H25A 2 0.426398 0.414909 0.057895 41.00000 -1.20000 H25B 2 0.315805 0.393333 0.021845 41.00000 -1.20000 AFIX 0 C26 1 0.350879 0.564704 0.029632 41.00000 0.05066 0.06002 = 0.05454 -0.00307 0.01454 -0.00012 AFIX 23 H26A 2 0.288738 0.571368 -0.036767 41.00000 -1.20000 H26B 2 0.398986 0.587989 -0.020356 41.00000 -1.20000 AFIX 0 C27 1 0.340782 0.769240 0.102572 41.00000 0.05294 0.06529 = 0.03494 -0.00710 0.00074 0.00015 AFIX 23 H27A 2 0.327893 0.771128 -0.001109 41.00000 -1.20000 H27B 2 0.285779 0.802270 0.130514 41.00000 -1.20000 AFIX 0 C28 1 0.423108 0.840201 0.161673 41.00000 0.06241 0.08462 = 0.05498 0.01477 0.00856 -0.02302 AFIX 23 H28A 2 0.414068 0.919356 0.120233 41.00000 -1.20000 H28B 2 0.478549 0.805154 0.137024 41.00000 -1.20000 AFIX 0 O29 5 0.441093 0.849557 0.323142 41.00000 0.11321 0.13545 = 0.13371 -0.03044 -0.01502 -0.00490 AFIX 147 H29 2 0.498757 0.857408 0.358103 41.00000 -1.50000 AFIX 0 PART 3 SAME N11 > O19 N31 4 0.355160 0.591179 0.160308 51.00000 0.02615 0.04577 = 0.03706 -0.00193 0.01287 0.00418 AFIX 13 H31 2 0.298840 0.611710 0.181096 51.00000 -1.20000 AFIX 0 C32 1 0.356334 0.658861 0.027635 51.00000 0.04712 0.05429 = 0.04379 0.00269 0.01307 0.00253 AFIX 23 H32A 2 0.417427 0.647787 0.003773 51.00000 -1.20000 H32B 2 0.306683 0.628865 -0.051287 51.00000 -1.20000 AFIX 0 C33 1 0.340586 0.786408 0.048423 51.00000 0.06199 0.07180 = 0.04370 0.01558 -0.00185 -0.00553 AFIX 23 H33A 2 0.388127 0.830676 0.013436 51.00000 -1.20000 H33B 2 0.278556 0.807477 -0.011635 51.00000 -1.20000 AFIX 0 C34 1 0.343872 0.826567 0.190645 51.00000 0.05072 0.07913 = 0.04331 0.01210 -0.00127 -0.01729 AFIX 23 H34A 2 0.282296 0.813147 0.212060 51.00000 -1.20000 H34B 2 0.356721 0.911444 0.197080 51.00000 -1.20000 AFIX 0 C35 1 0.419791 0.762313 0.298103 51.00000 0.05297 0.07284 = 0.04375 0.00660 0.00564 -0.01282 AFIX 23 H35A 2 0.480810 0.798539 0.297661 51.00000 -1.20000 H35B 2 0.408333 0.775937 0.392130 51.00000 -1.20000 AFIX 0 C36 1 0.428423 0.636419 0.280043 51.00000 0.04240 0.07385 = 0.04792 0.00217 0.01187 0.00477 AFIX 23 H36A 2 0.423366 0.596055 0.367056 51.00000 -1.20000 H36B 2 0.490952 0.618968 0.264087 51.00000 -1.20000 AFIX 0 C37 1 0.349696 0.463995 0.141703 51.00000 0.05374 0.06751 = 0.06885 -0.00435 0.01950 0.00795 AFIX 23 H37A 2 0.303270 0.432161 0.189988 51.00000 -1.20000 H37B 2 0.327862 0.445722 0.040555 51.00000 -1.20000 AFIX 0 C38 1 0.439531 0.408279 0.197078 51.00000 0.06017 0.08051 = 0.05954 -0.02007 0.01305 0.01757 AFIX 23 H38A 2 0.431992 0.322477 0.190208 51.00000 -1.20000 H38B 2 0.462849 0.428852 0.297338 51.00000 -1.20000 AFIX 0 O39 5 0.510531 0.447333 0.115461 51.00000 0.07870 0.12730 = 0.09376 -0.02369 0.02223 0.02390 AFIX 147 H39 2 0.542659 0.389778 0.102071 51.00000 -1.50000 AFIX 0 PART 4 SAME N11 > O19 N41 4 0.371505 0.644787 0.188472 61.00000 0.02783 0.08120 = 0.05182 -0.01533 0.02090 -0.00973 AFIX 13 H41 2 0.311750 0.645322 0.204604 61.00000 -1.20000 AFIX 0 C42 1 0.365193 0.602943 0.038974 61.00000 0.06360 0.07080 = 0.04015 -0.00394 0.03751 -0.00078 AFIX 23 H42A 2 0.315886 0.646706 -0.027923 61.00000 -1.20000 H42B 2 0.425608 0.615792 0.013617 61.00000 -1.20000 AFIX 0 C43 1 0.341858 0.474451 0.032940 61.00000 0.04535 0.07459 = 0.06752 -0.00260 0.00368 0.00523 AFIX 23 H43A 2 0.278116 0.464431 0.047860 61.00000 -1.20000 H43B 2 0.341111 0.444870 -0.062049 61.00000 -1.20000 AFIX 0 C44 1 0.408029 0.403233 0.137571 61.00000 0.03994 0.08934 = 0.06431 -0.00417 -0.03246 0.02254 AFIX 23 H44A 2 0.472055 0.410576 0.122933 61.00000 -1.20000 H44B 2 0.389533 0.320029 0.127439 61.00000 -1.20000 AFIX 0 C45 1 0.406034 0.447532 0.286282 61.00000 0.04655 0.09035 = 0.05260 -0.03364 -0.01460 0.01896 AFIX 23 H45A 2 0.342224 0.438966 0.301421 61.00000 -1.20000 H45B 2 0.449722 0.401071 0.358480 61.00000 -1.20000 AFIX 0 C46 1 0.433949 0.570963 0.297660 61.00000 0.03364 0.08688 = 0.06642 -0.00920 -0.00640 0.00711 AFIX 23 H46A 2 0.499160 0.577792 0.287870 61.00000 -1.20000 H46B 2 0.432216 0.600294 0.391833 61.00000 -1.20000 AFIX 0 C47 1 0.409182 0.765696 0.202578 61.00000 0.06892 0.08755 = 0.07168 -0.00401 0.00216 0.00100 AFIX 23 H47A 2 0.380844 0.806369 0.271195 61.00000 -1.20000 H47B 2 0.477175 0.759952 0.245569 61.00000 -1.20000 AFIX 0 C48 1 0.398319 0.839070 0.085075 61.00000 0.08032 0.07088 = 0.03492 -0.00476 0.00839 -0.00509 AFIX 23 H48A 2 0.428227 0.914502 0.118715 61.00000 -1.20000 H48B 2 0.330464 0.854486 0.050474 61.00000 -1.20000 AFIX 0 O49 5 0.434617 0.802996 -0.039812 61.00000 0.09513 0.08884 = 0.04224 0.00890 -0.01043 -0.01691 AFIX 147 H49 2 0.389346 0.792796 -0.109425 61.00000 -1.50000 HKLF 4 REM c2 in C2 REM R1 = 0.0599 for 1589 Fo > 4sig(Fo) and 0.0721 for all 1932 data REM 473 parameters refined using 1371 restraints END WGHT 0.0863 3.0060 REM Highest difference peak 0.375, deepest hole -0.280, 1-sigma level 0.057 Q1 1 0.3670 0.6208 0.6241 11.00000 0.05 0.38 Q2 1 0.4798 0.4381 0.4012 11.00000 0.05 0.35 Q3 1 0.4796 0.8008 0.4052 11.00000 0.05 0.34 Q4 1 0.4128 0.6232 0.0847 11.00000 0.05 0.28 Q5 1 0.4876 0.8615 0.1670 11.00000 0.05 0.26