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-5 9 12.06 4.16 -5 1 9 5.20 3.64 4 4 9 27.73 5.32 -8 4 9 25.99 6.75 -4 -4 -9 31.54 5.92 4 4 9 12.15 5.63 5 2 9 46.23 5.18 5 2 9 60.00 6.28 -5 -2 -9 47.10 5.99 -7 5 9 36.22 6.32 -5 1 -9 144.34 10.33 5 -1 9 147.99 7.52 1 4 -9 174.51 5.81 -5 1 -9 168.43 8.14 5 -1 9 172.98 8.18 -4 5 9 159.38 7.60 5 -1 9 172.06 8.47 -4 5 9 178.00 8.01 -5 4 -9 13.23 4.15 5 -4 9 3.85 3.73 5 -4 9 11.75 3.08 -1 5 9 6.95 3.40 -4 -1 9 6.37 3.72 -1 5 9 13.76 2.74 -1 5 9 11.24 2.76 -5 4 -9 4.84 4.05 -7 2 9 23.75 5.93 2 5 9 34.08 5.32 2 5 9 39.33 4.69 2 5 9 29.86 4.24 6 3 9 1.31 5.92 -6 -3 -9 -3.03 6.87 6 3 9 1.77 6.80 6 0 9 1.17 4.05 -6 0 -9 -2.32 4.03 6 0 9 1.43 4.43 -6 6 9 -0.93 4.72 -3 -3 9 109.09 7.73 -6 3 -9 109.58 7.50 -6 3 -9 116.17 9.18 6 -3 9 128.21 6.86 -3 6 9 129.36 6.91 -3 6 9 117.79 6.61 0 6 9 1.04 3.48 0 6 9 -0.24 4.11 0 6 9 -0.09 3.23 -6 6 -9 0.48 5.07 -6 0 9 3.71 5.18 3 6 9 44.59 7.23 -9 3 9 48.88 9.09 3 6 9 41.11 6.68 7 1 9 5.69 5.99 7 1 9 7.00 6.30 -7 -1 -9 10.12 6.99 -7 2 -9 50.76 8.25 -5 7 9 52.12 6.15 7 -2 9 49.20 6.47 -7 2 -9 46.52 6.80 7 -2 9 48.91 6.31 -7 5 -9 33.57 7.07 7 -5 9 28.94 4.97 -7 5 -9 26.57 6.18 -2 7 9 29.63 4.56 -5 -2 9 34.41 6.60 -2 7 9 40.09 5.41 -8 1 9TITL i13700 in C2/c #15 CELL 0.71073 38.9653 10.4262 16.29 90 94.505 90 ZERR 8 0.0024 0.0006 0.0009 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Br Cl In N Ga UNIT 184 304 32 24 8 40 1 DELU SIMU EADP N5 N6 EADP C19 C21 EADP C20 C17 EADP C22 C18 L.S. 10 PLAN 20 SIZE 0.16 0.24 0.28 TEMP -173 REM reset to C2/c #15 BOND fmap 2 REM /home/xray/Desktop/gan/i13700/i13700.hkl WGHT 0.172609 137.704255 FVAR 0.001937 Ga1 7 0.16828 0.19522 0.06448 11.00000 -0.14476 0.01028 -0.02545 = 0.00410 0.04072 0.00229 Br1 3 0.20747 0.34748 0.13140 11.00000 -0.09452 0.01673 0.02594 = -0.00428 0.01505 -0.00570 Br2 3 0.21504 0.05636 0.03201 11.00000 -0.14334 0.02634 0.02206 = 0.00608 0.03194 0.00879 Br3 3 0.12977 0.05068 -0.01017 11.00000 -0.13561 0.06682 0.02167 = -0.03376 0.01527 0.01185 Br4 3 0.12037 0.32298 0.09400 11.00000 -0.11078 0.05841 0.02163 = -0.00259 0.03069 0.03347 Cl1 4 0.03206 0.13826 0.01490 11.00000 -1.26619 0.06329 0.01630 = -0.00488 -0.22475 0.02281 Cl2 4 0.05474 -0.09168 0.10272 11.00000 -1.01336 0.01881 0.05962 = 0.02893 0.01362 -0.28551 Cl3 4 0.04154 0.14130 0.19211 11.00000 -0.02165 0.10894 0.00941 = -0.00154 0.02368 0.02647 N1 6 0.10322 0.48002 -0.15316 11.00000 -0.94292 0.02661 -0.03024 = 0.02947 -0.20016 -0.04360 N2 6 0.15841 0.46497 -0.13392 11.00000 -1.13105 0.02105 -0.04219 = 0.00439 -0.35352 -0.04762 N4 6 0.20760 0.28515 -0.20765 11.00000 -1.61651 0.01273 -0.12267 = 0.00443 -0.48057 -0.22439 N5 6 0.19228 0.07092 -0.20451 11.00000 -0.78871 -0.04286 -0.23941 = -0.15234 -0.34308 -0.11492 AFIX 43 H5 2 0.20152 0.06724 -0.15351 11.00000 -1.20000 AFIX 0 N6 6 0.19301 0.17749 -0.32901 11.00000 -0.78871 -0.04286 -0.23941 = -0.15234 -0.34308 -0.11492 AFIX 43 H6 2 0.19824 0.10690 -0.35488 11.00000 -1.20000 AFIX 0 C1 1 0.01479 0.35637 -0.14327 11.00000 -1.07684 0.01834 0.02826 = -0.01767 -0.13769 -0.35564 AFIX 43 H1 2 0.00251 0.27812 -0.15155 11.00000 -1.20000 AFIX 0 C2 1 0.04952 0.35779 -0.15270 11.00000 -1.03721 0.01376 0.01419 = -0.04116 -0.09779 -0.20839 C3 1 -0.04125 0.45794 -0.11221 11.00000 -1.21858 0.08813 -0.12107 = -0.10742 -0.59850 -0.30030 AFIX 137 H3a 2 -0.05182 0.39401 -0.15038 11.00000 -1.50000 H3b 2 -0.04498 0.43330 -0.05554 11.00000 -1.50000 H3c 2 -0.05171 0.54200 -0.12429 11.00000 -1.50000 AFIX 0 C4 1 0.01583 0.57816 -0.10847 11.00000 -1.12150 0.05360 0.03170 = -0.01327 -0.09118 -0.12507 AFIX 43 H4 2 0.00391 0.65262 -0.09275 11.00000 -1.20000 AFIX 0 C5 1 0.05092 0.58766 -0.11663 11.00000 -1.33564 -0.00876 -0.02811 = -0.07803 -0.52994 -0.44937 C6 1 0.06987 0.70989 -0.10188 11.00000 -1.25562 0.04144 -0.02301 = 0.00397 -0.49580 -0.08313 AFIX 137 H6a 2 0.07994 0.73641 -0.15247 11.00000 -1.50000 H6b 2 0.05396 0.77626 -0.08550 11.00000 -1.50000 H6c 2 0.08823 0.69777 -0.05792 11.00000 -1.50000 AFIX 0 C7 1 0.06886 0.23999 -0.17609 11.00000 -1.73538 0.00618 0.01844 = -0.03043 -0.63340 -0.42571 AFIX 137 H7a 2 0.08310 0.20860 -0.12800 11.00000 -1.50000 H7b 2 0.05245 0.17325 -0.19537 11.00000 -1.50000 H7c 2 0.08362 0.26144 -0.22013 11.00000 -1.50000 AFIX 0 C8 1 0.06719 0.47465 -0.13926 11.00000 -0.93289 0.03510 0.02465 = 0.00539 -0.12971 -0.12461 C9 1 -0.00290 0.46491 -0.12215 11.00000 -1.21054 0.01065 0.02230 = -0.08440 -0.38976 -0.30966 C10 1 0.12939 0.44217 -0.10150 11.00000 -0.88093 0.02988 -0.00503 = 0.01137 -0.10127 0.02107 AFIX 43 H10 2 0.12730 0.40435 -0.04907 11.00000 -1.20000 AFIX 0 C11 1 0.11668 0.52900 -0.22277 11.00000 -0.91697 0.02714 -0.02922 = 0.02896 -0.21171 0.04833 AFIX 43 H11 2 0.10379 0.56341 -0.26960 11.00000 -1.20000 AFIX 0 C12 1 0.15097 0.51948 -0.21267 11.00000 -0.92603 0.01905 0.00791 = 0.00900 -0.20007 0.03227 AFIX 43 H12 2 0.16703 0.54429 -0.25067 11.00000 -1.20000 AFIX 0 C13 1 0.19273 0.43358 -0.09675 11.00000 -1.04707 -0.01257 -0.12222 = 0.00780 -0.03736 -0.21018 AFIX 23 H13a 2 0.20953 0.49609 -0.11570 11.00000 -1.20000 H13b 2 0.19288 0.44098 -0.03613 11.00000 -1.20000 AFIX 0 C14 1 0.20369 0.29893 -0.11890 11.00000 -1.43443 -0.02847 -0.05069 = -0.04900 -0.02989 -0.10120 AFIX 23 H14a 2 0.18629 0.23682 -0.10239 11.00000 -1.20000 H14b 2 0.22585 0.27834 -0.08775 11.00000 -1.20000 AFIX 0 C15 1 0.23415 0.36828 -0.23941 11.00000 -1.89091 0.03892 -0.12780 = -0.03067 -0.42140 -0.03441 AFIX 137 H15a 2 0.22386 0.45071 -0.25663 11.00000 -1.50000 H15b 2 0.25264 0.38265 -0.19605 11.00000 -1.50000 H15c 2 0.24360 0.32675 -0.28667 11.00000 -1.50000 AFIX 0 C16 1 0.19766 0.17838 -0.24624 11.00000 -0.71585 0.00262 -0.16289 = -0.06213 -0.02807 -0.10812 C17 1 0.17239 -0.04259 -0.23514 11.00000 -0.86887 -0.03525 -0.17049 = -0.12042 -0.22994 -0.27373 AFIX 13 H17 2 0.18141 -0.07313 -0.28751 11.00000 -1.20000 AFIX 0 C18 1 0.17822 -0.14643 -0.16901 11.00000 -0.89043 -0.03142 -0.10771 = -0.15233 -0.06544 -0.23924 AFIX 137 H18a 2 0.20293 -0.16353 -0.15915 11.00000 -1.50000 H18b 2 0.16914 -0.11699 -0.11785 11.00000 -1.50000 H18c 2 0.16632 -0.22521 -0.18772 11.00000 -1.50000 AFIX 0 C19 1 0.13420 -0.01052 -0.25059 11.00000 -0.79873 -0.00812 -0.05252 = -0.11852 -0.21489 -0.31249 AFIX 137 H19a 2 0.12473 0.01020 -0.19820 11.00000 -1.50000 H19b 2 0.13141 0.06333 -0.28773 11.00000 -1.50000 H19c 2 0.12194 -0.08450 -0.27575 11.00000 -1.50000 AFIX 0 C20 1 0.17960 0.28802 -0.37958 11.00000 -0.86887 -0.03525 -0.17049 = -0.12042 -0.22994 -0.27373 AFIX 13 H20 2 0.18624 0.36888 -0.34936 11.00000 -1.20000 AFIX 0 C21 1 0.14047 0.28363 -0.39328 11.00000 -0.79873 -0.00812 -0.05252 = -0.11852 -0.21489 -0.31249 AFIX 137 H21a 2 0.13351 0.20593 -0.42409 11.00000 -1.50000 H21b 2 0.13047 0.28279 -0.33993 11.00000 -1.50000 H21c 2 0.13228 0.35935 -0.42463 11.00000 -1.50000 AFIX 0 C22 1 0.19550 0.28857 -0.45750 11.00000 -0.89043 -0.03142 -0.10771 = -0.15233 -0.06544 -0.23924 AFIX 137 H22a 2 0.22005 0.30845 -0.44755 11.00000 -1.50000 H22b 2 0.19276 0.20400 -0.48345 11.00000 -1.50000 H22c 2 0.18438 0.35363 -0.49397 11.00000 -1.50000 AFIX 0 C23 1 0.05620 0.08077 0.10162 11.00000 -1.20262 0.05211 0.03187 = 0.01291 -0.06627 -0.08238 AFIX 13 H23 2 0.08066 0.10816 0.09851 11.00000 -1.20000 AFIX 0 HKLF 4 END jwAAƤvZk3;-:î._%Щh ]$? :Jii_Ń_`Y +V#z㲛`z IV3{ZA]G~ ԾT~U|L̗~IҋՓꪟmdg[ĜBBI~h20:OgU%7wgoCKb25KՓ _)TX[*mef=')[$a Ϊ 5'dxboz9%]3$C6@+U=[űקJEIxq{[{iR@;mk;Jٛy{ؖ w YNUE<X>0]NWEKհ,PaFn.[eՁ|Jq$z_|#GYSa679d M5+B`U5OmG  Q֚X깾@ abi0T@k&(X^e4I-rЩh9V4&L$uy,[-4?>@詈'8䖍A􈓁=+ƨhL|t#ÿU|RVv(cD@ʱ |݅M{R M}DSC;9!?Uih8RaM{_4d[p1אK2k!2 &gm;ѡh=?q֛:L&8n_*E[Nzbt6's?F3ATI|Fz|{OKvI62%1?c@]DX@%94MI&;,:A} (3Cu9GOoUi¼T dɰ^MnLP)|6]؇>H@+.BН+1򱓫gS^ig }&凣=w)sP xpHgO4A;S咬c@Z<.vN$nhsRPzrKOqٿ[} {%Ai#Y" Khm!zc,yP馍2[8RVµk?/m *0kV[Nu7tך'5/t))q/0ֲ6!ږaQy'@"~m,E|:&ڬ"Hb|9Y$ t]8fPRY P]xЉՕYvQ/(V(خݞ@qgY_ f^Q)ðbC{j4-rb_ϭ1h֪_]}P:;  'x/wIPӦ/!$F 6BZ E A涳4I΁٥.K`E(JBr|H$e^6W/1rhZ\ g[DƥOo2|T$_क़lbܦrJ\;ZUG7>  (ZPKN;!tV6i$#)B2pJ .k:m\ZXw,U,8_s12:C[~s" 6yn^Am7-߉ J=?,cӬBqQ H6''QW#? oo .7͢փҹq/#ZVw^M΅ZPZ›gK cgȏN,WHCUDUG?AMysJ|ԋCG=%nş{H& %V 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Ym!ű콟312012WI5wٮ~ Ogl' bXbjť?~/^NV!>o?~VGvsT퇮>F]/-iSu?0k͑[̌ae`Dπ^;`dg`````ddfe`?%m$5u&VfFȀ$L-ӿMv_f&/?EY239+/웱J@gvvr (Zh+ljV-,mDI!upj%'\vg,BD|??'BDBCG'gZ]LN Ea{6-y6)0˷÷1_#rJKyq0.ՈNi%'VVflKdJ`gz ;0=2jF??KP￤)UT unqW?͏ .]*i潗<8:ǝ.g>p$Da*DOE(3W]#6(Sa֊PkV#DLUv}vШW6k1~ 0q: #6!}Wh{]K` EVX_Wx=G4 af&RƎ'nTշwOo/&"fI?#/ɺ4=eI/)KLHwZ} {>3_x8'>.vrQQ0 F!?+3?,bZR#u/K l8~{GܜL ?˃L͵j7&F^|)*/ %A ;~G߿ 暰񌞊ToO=uX:=KBaߏs=52ʡAr?["hBpk\H"l1:s|`83>?nߎ ?Dr ힷ>M؝`ˡeMKSUz3/ R#H)x36XysS1FmSʄAT`:vhPR&Nԭxءc< ٻG; y*F =?ODm4bn,-כ jIɯb!ş@ 1?B ; ׅd47[sVj^(@Oa )5z^7 A)]I7eM'BA)]邝Ltn"8S*+5KCO|윻J@rf&.6no`a 6[,6h@PdjbDU2=噁}{CY9Ĉ}jQy+4DUaƍ* C9HDԎĻds? =4R9X[,L`/S8m(V ݽ\D V4X;M45sD _@Ji >eL c?w+OQv䯯. ɀv_"I^<:JVCh5"MBqCIwvVXn<{ ɸ`[wօM ťx{هSo9yz.ä`?6F^FFN " 9L+000]AJtҪvQfg`?bŴןaRNVvVoE$?;+;o?~9XY#?+ uLL?77+' xq@Q0 FPގ5'~fg& RJ200 |1x!9fr L L2k †\+Fh}13220]~Q0D###'˗?ȿFub8rf/t%d "!>Bj2~skŨKFLA] [1n*S1"ABV^ATob6OSC/_0,lŅt'A"CǸ?\ }z#vV`>}U53 $s(  ] 0 MVc/S7Ezۋ0&l<ICCnva9j-Y`][K,O1ԏa-!Arv R fkdS+|%D=-DƐ"gh-SiJ"RWT0M>M!ع̐ăOКe/uL~'UywV})bA?+OgW/9y{N6Hu2 ?3 k!CD?4丷~A(L@.W҈?X"oJxMac OS X  2ATTR;&com.apple.quarantinecom.apple.TextEncoding000a;4fb5d550;TextEdit;utf-8;134217984This resource fork intentionally left blank CRYST1 14.144 10.814 15.647 90.00 92.99 90.00 SCALE1 0.070699 0.000000 0.003692 0.000000 SCALE2 0.000000 0.092468 0.000000 0.000000 SCALE3 0.000000 0.000000 0.063997 0.000000 ATOM 1 ZR 0 3.028 -0.568 3.528 1.000 0.92 ANISOU 1 ZR 0 117 103 131 1 1 0 ATOM 2 N1 0 2.359 2.484 1.793 1.000 1.20 ANISOU 2 N1 0 144 137 174 19 14 21 ATOM 3 N2 0 0.743 1.903 3.041 1.000 1.41 ANISOU 3 N2 0 141 170 225 22 25 51 ATOM 4 N3 0 1.884 0.066 5.191 1.000 1.26 ANISOU 4 N3 0 187 139 154 19 19 7 ATOM 5 N4 0 2.134 -1.559 1.929 1.000 1.47 ANISOU 5 N4 0 195 185 180 -22 -27 -19 ATOM 6 N5 0 4.889 0.181 3.163 1.000 1.28 ANISOU 6 N5 0 135 150 202 -3 -8 16 ATOM 7 N6 0 3.783 -2.280 4.511 1.000 1.26 ANISOU 7 N6 0 163 138 177 15 -1 10 ATOM 8 C1 0 3.987 2.025 0.019 1.000 1.31 ANISOU 8 C1 0 193 137 167 20 -10 25 ATOM 9 C2 0 5.238 2.292 -0.531 1.000 1.45 ANISOU 9 C2 0 227 170 155 38 35 20 ATOM 10 C3 0 6.146 3.138 0.082 1.000 1.50 ANISOU 10 C3 0 177 164 227 26 35 79 ATOM 11 C4 0 5.783 3.736 1.281 1.000 1.52 ANISOU 11 C4 0 178 156 245 -20 -10 18 ATOM 12 C5 0 4.545 3.512 1.866 1.000 1.34 ANISOU 12 C5 0 206 131 174 26 -7 8 ATOM 13 C6 0 3.668 2.651 1.220 1.000 1.14 ANISOU 13 C6 0 137 122 175 16 26 45 ATOM 14 C7 0 3.035 1.072 -0.640 1.000 1.93 ANISOU 14 C7 0 264 239 229 -25 5 -48 ATOM 15 C8 0 7.519 3.371 -0.487 1.000 2.12 ANISOU 15 C8 0 216 270 319 -4 62 58 ATOM 16 C9 0 4.175 4.178 3.160 1.000 2.06 ANISOU 16 C9 0 259 265 260 -8 20 -91 ATOM 17 C10 0 1.972 1.496 2.643 1.000 1.25 ANISOU 17 C10 0 146 160 170 1 7 3 ATOM 18 C11 0 1.390 3.467 1.680 1.000 1.60 ANISOU 18 C11 0 198 149 264 54 15 62 ATOM 19 C12 0 0.373 3.099 2.467 1.000 1.67 ANISOU 19 C12 0 172 169 295 45 32 37 ATOM 20 C13 0 -0.035 1.160 4.031 1.000 1.76 ANISOU 20 C13 0 144 236 290 15 68 77 ATOM 21 C14 0 0.738 0.945 5.311 1.000 1.60 ANISOU 21 C14 0 212 170 226 16 98 17 ATOM 22 C15 0 2.451 -0.112 6.528 1.000 1.78 ANISOU 22 C15 0 316 202 157 29 21 -20 ATOM 23 C16 0 0.927 -1.284 1.167 1.000 2.08 ANISOU 23 C16 0 249 274 269 -96 -101 44 ATOM 24 C17 0 2.708 -2.819 1.474 1.000 2.17 ANISOU 24 C17 0 363 259 204 -5 9 -85 ATOM 25 C18 0 5.497 0.923 4.244 1.000 1.86 ANISOU 25 C18 0 220 227 260 -46 -30 17 ATOM 26 C19 0 5.815 -0.032 2.077 1.000 1.83 ANISOU 26 C19 0 200 238 258 30 34 44 ATOM 27 C20 0 5.126 -2.806 4.393 1.000 1.78 ANISOU 27 C20 0 206 178 293 43 -3 35 ATOM 28 C21 0 2.975 -3.231 5.240 1.000 1.74 ANISOU 28 C21 0 225 164 273 2 16 25 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XL - CRYSTAL STRUCTURE REFINEMENT - SHELXTL Ver. 6.12 UNIX + + Copyright(c) 2001 Bruker-AXS All Rights Reserved + + i12039 started at 17:32:48 on 19-Jan-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL i12039 in P2(1)/c CELL 0.71073 14.1444 10.8145 15.6471 90.000 92.989 90.000 ZERR 4.00 0.0010 0.0007 0.0011 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N Zr UNIT 84 152 24 4 V = 2390.20 F(000) = 984.0 Mu = 0.48 mm-1 Cell Wt = 1863.18 Rho = 1.294 L.S. 20 BOND FMAP 2 PLAN 20 TEMP 23.000 ACTA 50 CONF WPDB OMIT 1 0 0 WGHT 0.0271 1.0934 FVAR 0.14611 ZR 4 0.227088 -0.052569 0.225741 11.00000 0.01163 0.01035 = 0.01316 -0.00006 0.00075 0.00017 N1 3 0.173483 0.229589 0.114733 11.00000 0.01464 0.01398 = 0.01679 0.00233 0.00264 0.00171 N2 3 0.063806 0.175829 0.194658 11.00000 0.01418 0.01699 = 0.02257 0.00564 0.00406 0.00163 N3 3 0.152424 0.006103 0.332185 11.00000 0.01954 0.01379 = 0.01463 0.00124 0.00302 0.00145 N4 3 0.157969 -0.144132 0.123491 11.00000 0.01964 0.01782 = 0.01859 -0.00265 -0.00197 -0.00224 N5 3 0.357301 0.016602 0.202468 11.00000 0.01337 0.01440 = 0.02136 0.00161 0.00064 -0.00043 N6 3 0.284074 -0.210704 0.288617 11.00000 0.01615 0.01494 = 0.01803 0.00134 0.00126 0.00191 C1 1 0.282108 0.187426 0.001188 11.00000 0.01917 0.01454 = 0.01606 0.00206 0.00034 0.00188 C2 1 0.368220 0.211798 -0.033934 11.00000 0.02313 0.01703 = 0.01513 0.00188 0.00422 0.00369 AFIX 43 H2A 2 0.381690 0.174363 -0.085408 11.00000 -1.20000 AFIX 0 C3 1 0.434962 0.290337 0.005339 11.00000 0.01758 0.01661 = 0.02207 0.00715 0.00473 0.00245 C4 1 0.413636 0.345424 0.081996 11.00000 0.01695 0.01591 = 0.02423 0.00176 0.00084 -0.00111 AFIX 43 H4A 2 0.457871 0.397779 0.109154 11.00000 -1.20000 AFIX 0 C5 1 0.328052 0.324686 0.119458 11.00000 0.01995 0.01246 = 0.01725 0.00045 -0.00038 0.00258 C6 1 0.263918 0.245141 0.078126 11.00000 0.01380 0.01227 = 0.01813 0.00376 0.00335 0.00211 C7 1 0.212166 0.098791 -0.040955 11.00000 0.02625 0.02434 = 0.02264 -0.00433 0.00105 -0.00204 AFIX 137 H7A 2 0.230059 0.081430 -0.098072 11.00000 -1.50000 H7B 2 0.150139 0.135054 -0.043024 11.00000 -1.50000 H7C 2 0.211679 0.023341 -0.008657 11.00000 -1.50000 AFIX 0 C8 1 0.529643 0.311630 -0.031323 11.00000 0.02220 0.02661 = 0.03228 0.00565 0.00752 0.00080 AFIX 137 H8A 2 0.548595 0.395948 -0.021750 11.00000 -1.50000 H8B 2 0.525197 0.295144 -0.091684 11.00000 -1.50000 H8C 2 0.575656 0.257407 -0.003967 11.00000 -1.50000 AFIX 0 C9 1 0.306529 0.385899 0.202355 11.00000 0.02721 0.02630 = 0.02650 -0.00934 0.00485 -0.00139 AFIX 137 H9A 2 0.363935 0.418058 0.229242 11.00000 -1.50000 H9B 2 0.279364 0.326474 0.239493 11.00000 -1.50000 H9C 2 0.262528 0.452303 0.191332 11.00000 -1.50000 AFIX 0 C10 1 0.149186 0.138500 0.169200 11.00000 0.01541 0.01582 = 0.01720 0.00058 0.00223 0.00075 C11 1 0.104428 0.320637 0.107600 11.00000 0.02044 0.01468 = 0.02636 0.00627 0.00196 0.00608 AFIX 43 H11A 2 0.105812 0.391670 0.074187 11.00000 -1.20000 AFIX 0 C12 1 0.035763 0.286760 0.157807 11.00000 0.01798 0.01687 = 0.02974 0.00277 0.00492 0.00507 AFIX 43 H12A 2 -0.020049 0.329422 0.166345 11.00000 -1.20000 AFIX 0 C13 1 0.012297 0.107150 0.257833 11.00000 0.01506 0.02370 = 0.02924 0.00717 0.00868 0.00182 AFIX 23 H13A 2 -0.006699 0.027546 0.234091 11.00000 -1.20000 H13B 2 -0.044595 0.152260 0.270424 11.00000 -1.20000 AFIX 0 C14 1 0.071868 0.087335 0.339872 11.00000 0.02223 0.01741 = 0.02203 0.00210 0.01121 0.00245 AFIX 23 H14A 2 0.094615 0.167044 0.360601 11.00000 -1.20000 H14B 2 0.031810 0.053421 0.382548 11.00000 -1.20000 AFIX 0 C15 1 0.197512 -0.010321 0.417795 11.00000 0.03065 0.02049 = 0.01516 -0.00244 0.00191 0.00265 AFIX 137 H15A 2 0.153008 -0.046333 0.454821 11.00000 -1.50000 H15B 2 0.217795 0.068539 0.440157 11.00000 -1.50000 H15C 2 0.251296 -0.063940 0.414541 11.00000 -1.50000 AFIX 0 C16 1 0.069942 -0.118723 0.074458 11.00000 0.02319 0.02718 = 0.02684 0.00386 -0.00909 -0.00916 AFIX 137 H16A 2 0.080810 -0.121723 0.014442 11.00000 -1.50000 H16B 2 0.047386 -0.038051 0.088914 11.00000 -1.50000 H16C 2 0.023520 -0.179620 0.087649 11.00000 -1.50000 AFIX 0 C17 1 0.197047 -0.260813 0.094479 11.00000 0.03603 0.02607 = 0.02083 -0.00923 0.00146 -0.00225 AFIX 137 H17A 2 0.208479 -0.255098 0.034668 11.00000 -1.50000 H17B 2 0.152873 -0.326368 0.103403 11.00000 -1.50000 H17C 2 0.255494 -0.277723 0.126283 11.00000 -1.50000 AFIX 0 C18 1 0.404445 0.085114 0.271782 11.00000 0.02231 0.02127 = 0.02575 0.00138 -0.00268 -0.00487 AFIX 137 H18A 2 0.422468 0.165061 0.251506 11.00000 -1.50000 H18B 2 0.459896 0.040895 0.292406 11.00000 -1.50000 H18C 2 0.362242 0.094831 0.317412 11.00000 -1.50000 AFIX 0 C19 1 0.418698 -0.003173 0.132876 11.00000 0.02000 0.02472 = 0.02530 0.00334 0.00515 0.00267 AFIX 137 H19A 2 0.438673 0.075208 0.111359 11.00000 -1.50000 H19B 2 0.385104 -0.048092 0.087926 11.00000 -1.50000 H19C 2 0.473145 -0.049784 0.153067 11.00000 -1.50000 AFIX 0 C20 1 0.378520 -0.259604 0.281030 11.00000 0.01992 0.01875 = 0.03062 0.00300 0.00156 0.00535 AFIX 137 H20A 2 0.406350 -0.277060 0.337000 11.00000 -1.50000 H20B 2 0.416592 -0.199870 0.253185 11.00000 -1.50000 H20C 2 0.375262 -0.334316 0.247874 11.00000 -1.50000 AFIX 0 C21 1 0.229540 -0.298388 0.335690 11.00000 0.02241 0.01623 = 0.02807 0.00238 0.00303 0.00001 AFIX 137 H21A 2 0.262227 -0.316179 0.389598 11.00000 -1.50000 H21B 2 0.221692 -0.373316 0.303193 11.00000 -1.50000 H21C 2 0.168539 -0.263814 0.345495 11.00000 -1.50000 HKLF 4 Covalent radii and connectivity table for i12039 in P2(1)/c C 0.770 H 0.320 N 0.700 ZR 1.590 Zr - N5 N4 N6 N3 C10 N1 - C10 C11 C6 N2 - C10 C12 C13 N3 - C14 C15 Zr N4 - C16 C17 Zr N5 - C19 C18 Zr N6 - C20 C21 Zr C1 - C2 C6 C7 C2 - C1 C3 C3 - C4 C2 C8 C4 - C3 C5 C5 - C6 C4 C9 C6 - C5 C1 N1 C7 - C1 C8 - C3 C9 - C5 C10 - N2 N1 Zr C11 - C12 N1 C12 - C11 N2 C13 - N2 C14 C14 - N3 C13 C15 - N3 C16 - N4 C17 - N4 C18 - N5 C19 - N5 C20 - N6 C21 - N6 h k l Fo^2 Sigma Why rejected -1 0 1 0.27 0.05 observed but should be systematically absent 1 0 1 0.16 0.04 observed but should be systematically absent 20442 Reflections read, of which 726 rejected -18 =< h =< 18, -13 =< k =< 11, -20 =< l =< 18, Max. 2-theta = 54.20 2 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 4 4 6 0.70 0.07 4 0.40 1 Inconsistent equivalents 5262 Unique reflections, of which 0 suppressed R(int) = 0.0241 R(sigma) = 0.0237 Friedel opposites merged Maximum memory for data reduction = 3440 / 52511 Default effective X-H distances for T = 23.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 0.98 0.97 0.96 0.93 0.86 0.89 1.10 0.82 0.93 0.86 0.93 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 511 Memory required = 4264 / 327023 wR2 = 0.0595 before cycle 1 for 5262 data and 263 / 263 parameters GooF = S = 1.054; Restrained GooF = 1.054 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0271 * P )^2 + 1.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14626 0.00013 1.160 OSF Mean shift/esd = 0.570 Maximum = -2.313 for z C21 Max. shift = 0.030 A for H16B Max. dU = 0.000 for C20 Least-squares cycle 2 Maximum vector length = 511 Memory required = 4264 / 327023 wR2 = 0.0581 before cycle 2 for 5262 data and 263 / 263 parameters GooF = S = 1.031; Restrained GooF = 1.031 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0271 * P )^2 + 1.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14625 0.00012 -0.072 OSF Mean shift/esd = 0.192 Maximum = -0.893 for tors H16A Max. shift = 0.012 A for H16B Max. dU = 0.000 for C20 Least-squares cycle 3 Maximum vector length = 511 Memory required = 4264 / 327023 wR2 = 0.0580 before cycle 3 for 5262 data and 263 / 263 parameters GooF = S = 1.029; Restrained GooF = 1.029 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0271 * P )^2 + 1.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14625 0.00012 -0.006 OSF Mean shift/esd = 0.005 Maximum = -0.080 for tors H7A Max. shift = 0.001 A for H7A Max. dU = 0.000 for C9 Least-squares cycle 4 Maximum vector length = 511 Memory required = 4264 / 327023 wR2 = 0.0580 before cycle 4 for 5262 data and 263 / 263 parameters GooF = S = 1.029; Restrained GooF = 1.029 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0271 * P )^2 + 1.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14625 0.00012 0.001 OSF Mean shift/esd = 0.001 Maximum = -0.015 for tors H7A Max. shift = 0.000 A for H7B Max. dU = 0.000 for C15 Least-squares cycle 5 Maximum vector length = 511 Memory required = 4264 / 327023 wR2 = 0.0580 before cycle 5 for 5262 data and 263 / 263 parameters GooF = S = 1.029; Restrained GooF = 1.029 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0271 * P )^2 + 1.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14625 0.00012 -0.001 OSF Mean shift/esd = 0.000 Maximum = -0.004 for tors H8A Max. shift = 0.000 A for H8C Max. dU = 0.000 for C12 Least-squares cycle 6 Maximum vector length = 511 Memory required = 4264 / 327023 wR2 = 0.0580 before cycle 6 for 5262 data and 263 / 263 parameters GooF = S = 1.029; Restrained GooF = 1.029 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0271 * P )^2 + 1.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14625 0.00012 0.001 OSF Mean shift/esd = 0.000 Maximum = -0.001 for tors H8A Max. shift = 0.000 A for H8C Max. dU = 0.000 for C21 Least-squares cycle 7 Maximum vector length = 511 Memory required = 4264 / 327023 wR2 = 0.0580 before cycle 7 for 5262 data and 263 / 263 parameters GooF = S = 1.029; Restrained GooF = 1.029 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0271 * P )^2 + 1.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14625 0.00012 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for U11 Zr Max. shift = 0.000 A for H8B Max. dU = 0.000 for C18 Least-squares cycle 8 Maximum vector length = 511 Memory required = 4264 / 327023 wR2 = 0.0580 before cycle 8 for 5262 data and 263 / 263 parameters GooF = S = 1.029; Restrained GooF = 1.029 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0271 * P )^2 + 1.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14625 0.00012 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Zr Max. shift = 0.000 A for H8A Max. dU = 0.000 for C11 Least-squares cycle 9 Maximum vector length = 511 Memory required = 4264 / 327023 wR2 = 0.0580 before cycle 9 for 5262 data and 263 / 263 parameters GooF = S = 1.029; Restrained GooF = 1.029 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0271 * P )^2 + 1.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14625 0.00012 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for H21B Max. dU = 0.000 for C17 Least-squares cycle 10 Maximum vector length = 511 Memory required = 4264 / 327023 wR2 = 0.0580 before cycle 10 for 5262 data and 263 / 263 parameters GooF = S = 1.029; Restrained GooF = 1.029 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0271 * P )^2 + 1.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14625 0.00012 -0.001 OSF Mean shift/esd = 0.000 Maximum = -0.001 for OSF Max. shift = 0.000 A for H8B Max. dU = 0.000 for C5 Least-squares cycle 11 Maximum vector length = 511 Memory required = 4264 / 327023 wR2 = 0.0580 before cycle 11 for 5262 data and 263 / 263 parameters GooF = S = 1.029; Restrained GooF = 1.029 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0271 * P )^2 + 1.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14625 0.00012 0.001 OSF Mean shift/esd = 0.000 Maximum = 0.001 for OSF Max. shift = 0.000 A for H18A Max. dU = 0.000 for C17 Least-squares cycle 12 Maximum vector length = 511 Memory required = 4264 / 327023 wR2 = 0.0580 before cycle 12 for 5262 data and 263 / 263 parameters GooF = S = 1.029; 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445.74 511.96 25.15 o 6 -6 10 366.70 349.72 22.24 o 7 -6 10 6.51 -4.97 13.99 o 8 -6 10 4.26 -14.21 14.21 o 9 -6 10 9.57 -14.47 14.47 o 10 -6 10 167.87 151.45 20.79 o 11 -6 10 731.24 730.53 35.50 o 12 -6 10 1275.11 1273.85 46.06 o 13 -6 10 1439.99 1298.67 48.45 o -6 -5 10 2044.52 2112.82 113.59 o -5 -5 10 902.15 998.08 63.90 o -4 -5 10 23.61 40.61 22.72 o -3 -5 10 6.30 5.32 18.07 o -2 -5 10 403.10 428.97 21.75 o -1 -5 10 279.21 274.54 14.47 o 0 -5 10 1496.23 1427.08 34.13 o 1 -5 10 2165.52 2112.61 44.21 o 2 -5 10 2442.08 2736.04 53.76 o 3 -5 10 264.55 310.24 16.52 o 4 -5 10 124.33 134.89 13.31 o 5 -5 10 314.93 329.99 16.85 o 6 -5 10 48.78 30.16 11.16 o 7 -5 10 27.86 8.48 17.73 o 8 -5 10 468.70 476.73 25.38 o 9 -5 10 383.64 419.10 25.36 o 10 -5 10 97.01 69.25 17.13 o 11 -5 10 5.71 -0.97 16.36 o 12 -5 10 614.26 577.98 31.99 o 13 -5 10 952.00 996.31 48.71 o -7 -4 10 869.10 739.06 68.87 o -6 -4 10 799.90 866.65 52.89 o -5 -4 10 149.79 170.82 25.59 o -4 -4 10 3.39 20.03 19.06 o -3 -4 10 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26.54 o 9 -3 10 1209.30 1192.88 31.62 o 10 -3 10 2431.31 2365.67 57.90 o 11 -3 10 1278.95 1164.04 38.44 o 12 -3 10 50.54 20.93 16.08 o 13 -3 10 80.46 56.36 18.63 o 14 -3 10 80.82 83.41 20.54 o -8 -2 10 1102.50 1325.48 85.19 o -7 -2 10 425.05 455.08 51.83 o -6 -2 10 77.20 66.03 21.59 o -5 -2 10 264.75 255.09 46.50 o -4 -2 10 323.31 337.60 18.79 o -3 -2 10 957.55 901.45 28.06 o -2 -2 10 3329.85 3570.31 54.90 o -1 -2 10 4891.09 5525.94 78.99 o 0 -2 10 574.97 709.72 22.01 o 1 -2 10 148.09 165.91 9.74 o 2 -2 10 323.58 327.89 12.26 o 3 -2 10 342.88 202.39 9.94 o 4 -2 10 445.43 322.80 12.11 o 5 -2 10 192.25 211.76 10.51 o 6 -2 10 504.71 519.48 16.04 o 7 -2 10 311.41 365.01 13.08 o 8 -2 10 58.62 70.54 8.38 o 9 -2 10 177.43 163.38 13.49 o 10 -2 10 983.16 894.98 27.13 o 11 -2 10 571.44 533.91 26.20 o 12 -2 10 1.53 -13.08 16.00 o 13 -2 10 62.01 45.98 17.10 o 14 -2 10 6.23 28.92 18.07 o 15 -2 10 50.81 80.25 25.43 o -8 -1 10 352.00 601.33 59.64 o -7 -1 10 313.75 335.81 46.15 o -6 -1 10 271.87 302.28 29.36 o -5 -1 10 623.38 582.44 36.10 o -4 -1 10 199.92 141.41 14.14 o -3 -1 10 2670.99 2686.84 48.56 o -2 -1 10 6490.92 6923.84 95.80 o -1 -1 10 3734.14 3943.81 50.48 o 0 -1 10 363.19 372.09 10.01 o 1 -1 10 259.70 250.36 10.95 o 2 -1 10 234.58 204.24 8.78 o 3 -1 10 41.70 57.33 6.40 o 4 -1 10 1336.85 1169.43 26.67 o 5 -1 10 4644.86 4655.67 66.36 o 6 -1 10 4626.76 4903.70 70.28 o 7 -1 10 3454.25 3667.64 55.61 o 8 -1 10 281.04 308.72 12.01 o 9 -1 10 41.07 35.82 7.55 o 10 -1 10 588.40 531.18 28.94 o 11 -1 10 424.76 384.64 19.08 o 12 -1 10 146.44 192.08 18.69 o 13 -1 10 195.03 235.90 21.34 o 14 -1 10 338.88 346.39 25.33 o 15 -1 10 164.98 126.13 26.62 o -9 0 10 4.49 -18.46 31.95 o -8 0 10 25.72 -2.13 29.82 o -7 0 10 91.05 171.10 37.63 o -6 0 10 581.76 655.03 38.79 o -5 0 10 1253.53 1228.89 50.64 o -4 0 10 737.72 747.98 25.38 o -3 0 10 3.64 -7.87 7.87 o -2 0 10 1781.69 1771.26 29.98 o -1 0 10 1082.83 1035.75 16.75 o 0 0 10 72.46 33.09 5.17 o 1 0 10 27.92 2.42 6.46 o 2 0 10 23.83 18.04 6.71 o 3 0 10 53.52 60.75 10.47 o 4 0 10 105.84 156.07 10.35 o 5 0 10 3030.72 3439.52 46.97 o 6 0 10 5095.95 5618.87 78.15 o 7 0 10 4200.10 4428.18 64.17 o 8 0 10 3125.13 3038.71 47.84 o 9 0 10 5.06 -8.98 8.98 o 10 0 10 339.33 328.79 18.38 o 11 0 10 39.00 21.05 11.87 o 12 0 10 116.79 120.41 16.37 o 13 0 10 1047.58 1022.82 42.60 o 14 0 10 1212.78 1113.66 78.45 o 15 0 10 1185.38 1096.82 48.28 o -9 1 10 0.08 7.10 31.24 o -8 1 10 4.77 -3.55 27.69 o -7 1 10 333.50 369.18 44.73 o -6 1 10 1874.92 1958.46 68.22 o -5 1 10 2587.82 2638.81 63.76 o -4 1 10 1582.85 1611.90 36.99 o -3 1 10 25.57 9.22 7.55 o -2 1 10 474.90 469.12 15.29 o -1 1 10 178.09 261.75 13.52 o 0 1 10 3.72 -4.44 5.57 o 1 1 10 178.31 95.84 10.54 o 2 1 10 1123.65 1033.25 27.96 o 3 1 10 1229.29 1367.44 34.28 o 4 1 10 607.82 643.49 17.85 o 5 1 10 563.34 580.43 17.70 o 6 1 10 1346.73 1438.40 24.36 o 7 1 10 1863.75 1829.56 30.44 o 8 1 10 2616.63 2326.77 37.96 o 9 1 10 70.84 128.89 9.71 o 10 1 10 1.57 4.61 12.13 o 11 1 10 7.08 26.57 10.00 o 12 1 10 101.53 126.15 15.00 o 13 1 10 639.62 597.34 31.77 o 14 1 10 2486.62 2361.60 80.93 o 15 1 10 1757.20 1700.31 62.48 o 16 1 10 165.09 200.08 26.75 o -9 2 10 140.07 152.64 39.05 o -8 2 10 18.24 -18.46 27.69 o -7 2 10 117.24 66.74 29.82 o -6 2 10 748.97 723.55 61.06 o -5 2 10 3279.74 3320.00 75.38 o -4 2 10 2883.09 2843.89 54.84 o -3 2 10 347.33 291.71 13.70 o -2 2 10 18.57 35.06 9.96 o -1 2 10 594.08 521.80 23.42 o 0 2 10 59.87 63.83 9.02 o 1 2 10 987.60 1009.21 26.37 o 2 2 10 8841.76 9892.44 186.86 o 3 2 10 9198.81 10612.80 200.23 o 4 2 10 2280.13 2689.42 57.53 o 5 2 10 727.36 741.55 24.18 o 6 2 10 652.36 615.23 18.27 o 7 2 10 8.87 19.56 5.54 o 8 2 10 136.76 63.18 7.30 o 9 2 10 41.87 44.06 11.01 o 10 2 10 241.59 266.50 16.33 o 11 2 10 152.09 166.63 35.85 o 12 2 10 478.91 615.78 24.88 o 13 2 10 194.50 257.11 22.20 o 14 2 10 1633.54 1497.58 53.12 o 15 2 10 782.45 754.04 39.26 o 16 2 10 68.99 130.55 24.81 o -9 3 10 887.17 961.99 71.71 o -8 3 10 269.28 202.34 39.05 o -7 3 10 188.47 171.10 34.08 o -6 3 10 16.38 21.64 13.73 o -5 3 10 17.95 14.84 12.70 o -4 3 10 92.91 72.39 9.66 o -3 3 10 156.93 212.42 12.12 o -2 3 10 175.09 137.06 12.47 o -1 3 10 954.09 814.93 24.46 o 0 3 10 172.02 174.73 9.94 o 1 3 10 284.15 249.42 13.22 o 2 3 10 2795.85 3314.06 128.50 o 3 3 10 5679.45 6738.16 128.93 o 4 3 10 961.46 981.27 28.64 o 5 3 10 1882.30 1580.55 48.98 o 6 3 10 294.36 192.64 12.71 o 7 3 10 825.54 869.12 22.94 o 8 3 10 43.88 52.79 8.89 o 9 3 10 70.47 72.80 8.02 o 10 3 10 2532.05 2603.56 62.94 o 11 3 10 1675.94 1715.71 56.49 o 12 3 10 626.71 598.26 34.04 o 13 3 10 244.65 280.73 21.82 o 14 3 10 110.72 71.84 22.01 o 15 3 10 85.39 64.56 20.36 o 16 3 10 40.56 45.64 20.74 o -9 4 10 1374.01 1381.57 85.19 o -8 4 10 1103.84 1034.40 68.87 o -7 4 10 983.80 850.52 59.64 o -6 4 10 106.99 75.92 14.82 o -5 4 10 174.14 169.78 24.46 o -4 4 10 3.79 -3.41 7.32 o -3 4 10 352.77 374.82 19.63 o -2 4 10 1743.65 1695.41 51.36 o -1 4 10 4757.20 4858.19 84.23 o 0 4 10 3882.52 3969.91 69.35 o 1 4 10 1699.38 1662.53 52.70 o 2 4 10 43.39 89.53 11.00 o 3 4 10 247.51 302.28 20.94 o 4 4 10 94.59 35.17 7.74 o 5 4 10 213.62 111.99 8.87 o 6 4 10 728.31 431.33 17.61 o 7 4 10 1402.19 1230.77 32.62 o 8 4 10 28.48 63.60 8.83 o 9 4 10 12.70 32.19 7.75 o 10 4 10 2482.28 2489.32 60.83 o 11 4 10 4784.51 4669.95 121.29 o 12 4 10 4115.59 3868.15 106.25 o 13 4 10 197.71 199.50 36.92 o 14 4 10 53.84 -11.36 28.40 o 15 4 10 0.55 6.58 16.98 o 16 4 10 5.15 5.64 19.02 o -9 5 10 301.94 200.21 40.47 o -8 5 10 450.03 462.18 48.99 o -7 5 10 823.78 830.65 58.93 o -6 5 10 160.14 175.37 17.39 o -5 5 10 226.72 236.61 20.80 o -4 5 10 3.47 1.86 8.93 o -3 5 10 62.52 69.72 11.72 o -2 5 10 1047.83 1050.46 25.55 o -1 5 10 7257.19 7570.69 126.55 o 0 5 10 8969.74 9417.02 180.53 o 1 5 10 3481.18 3638.71 96.89 o 2 5 10 95.26 92.67 10.96 o 3 5 10 288.76 278.30 22.72 o 4 5 10 36.05 127.08 19.17 o 5 5 10 613.15 418.09 19.10 o 6 5 10 1900.03 1640.68 38.53 o 7 5 10 5327.47 5648.19 117.68 o 8 5 10 666.87 771.53 41.53 o 9 5 10 2032.19 2012.78 67.45 o 10 5 10 15.28 13.84 13.44 o 11 5 10 336.73 278.30 24.16 o 12 5 10 1858.17 1758.69 60.23 o 13 5 10 317.71 469.99 50.41 o 14 5 10 28.22 56.09 33.37 o 15 5 10 76.86 186.01 44.02 o -9 6 10 7.27 -22.72 29.11 o -8 6 10 0.10 44.73 29.82 o -7 6 10 120.34 185.30 34.79 o -6 6 10 6.85 12.98 23.43 o -5 6 10 185.00 180.54 16.21 o -4 6 10 855.56 870.38 40.11 o -3 6 10 89.03 65.03 15.85 o -2 6 10 96.62 118.24 10.23 o -1 6 10 2702.83 2666.64 50.03 o 0 6 10 4937.82 4820.54 82.78 o 1 6 10 2499.51 2286.05 94.42 o 2 6 10 15.08 0.00 16.33 o 3 6 10 123.34 52.87 16.68 o 4 6 10 101.26 102.94 19.17 o 5 6 10 504.02 494.09 16.63 o 6 6 10 1016.94 1250.89 32.30 o 7 6 10 5784.16 6350.17 132.61 o 8 6 10 4127.62 4399.12 133.43 o 9 6 10 1925.71 1843.65 51.56 o 10 6 10 309.83 250.24 21.34 o 11 6 10 16.75 11.21 15.26 o 12 6 10 641.03 550.12 33.86 o 13 6 10 4.53 11.36 26.98 o 14 6 10 367.76 342.20 49.70 o 15 6 10 1242.49 1363.82 90.16 o -9 7 10 248.43 239.25 44.02 o -8 7 10 9.99 -2.84 26.98 o -7 7 10 0.88 10.65 25.56 o -6 7 10 49.32 70.60 16.88 o -5 7 10 1346.56 1325.69 91.23 o -4 7 10 2563.13 2553.09 58.32 o -3 7 10 2559.09 2382.24 70.65 o -2 7 10 2011.30 1977.70 47.70 o -1 7 10 57.15 34.08 11.81 o 0 7 10 345.08 284.20 27.69 o 1 7 10 763.07 610.56 41.89 o 2 7 10 722.58 472.12 35.50 o 3 7 10 3454.50 2808.68 73.98 o 4 7 10 321.70 270.20 11.45 o 5 7 10 112.71 323.19 34.01 o 6 7 10 92.34 378.63 22.86 o 7 7 10 580.45 819.49 27.for x Pd Max. shift = 0.000 A for H3 Max. dU = 0.000 for C14 Least-squares cycle 5 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 5 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H9B Max. dU = 0.000 for C37 Least-squares cycle 6 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 6 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H3 Max. dU = 0.000 for N4 Least-squares cycle 7 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 7 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H3 Max. dU = 0.000 for C8 Least-squares cycle 8 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 8 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H6 Max. dU = 0.000 for C26 Least-squares cycle 9 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 9 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H6 Max. dU = 0.000 for C37 Least-squares cycle 10 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 10 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for C1 Max. dU = 0.000 for C8 Least-squares cycle 11 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 11 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H9B Max. dU = 0.000 for C38 Least-squares cycle 12 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 12 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H6 Max. dU = 0.000 for C4 Least-squares cycle 13 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 13 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H7C Max. dU = 0.000 for C8 Least-squares cycle 14 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 14 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H6 Max. dU = 0.000 for C4 Least-squares cycle 15 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 15 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H40A Max. dU = 0.000 for C8 Least-squares cycle 16 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 16 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H6 Max. dU = 0.000 for C8 Least-squares cycle 17 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 17 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H3 Max. dU = 0.000 for C8 Least-squares cycle 18 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 18 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for C1 Max. dU = 0.000 for C8 Least-squares cycle 19 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 19 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H3 Max. dU = 0.000 for C21 Least-squares cycle 20 Maximum vector length = 511 Memory required = 6887 / 615510 wR2 = 0.2187 before cycle 20 for 9250 data and 469 / 469 parameters GooF = S = 1.039; Restrained GooF = 1.039 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0805 * P )^2 + 27.09 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11868 0.00029 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x Pd Max. shift = 0.000 A for H7B Max. dU = 0.000 for C36 Largest correlation matrix elements -0.762 U13 C8 / U11 C8 -0.680 U13 C3 / U33 C3 -0.592 U13 C2 / U11 C2 -0.759 U13 C8 / U33 C8 -0.662 U23 C21 / U33 C21 -0.581 U13 C4 / U11 C4 -0.705 U23 C26 / U22 C26 -0.632 z C26 / y C26 -0.566 U23 C22 / U33 C22 -0.701 U23 C26 / U33 C26 -0.610 z C3 / x C3 -0.565 U12 C21 / U13 C21 -0.695 U12 C8 / U23 C8 -0.608 U12 C3 / U23 C3 -0.558 U13 C4 / U33 C4 -0.693 U13 C3 / U11 C3 -0.606 U12 C26 / U13 C26 -0.557 U23 C20 / U22 C20 -0.683 z C8 / x C8 -0.605 U13 C2 / U33 C2 -0.557 U13 Pd / U33 Pd -0.680 U23 C21 / U22 C21 -0.598 z C21 / y C21 -0.554 U23 C22 / U22 C22 Idealized hydrogen atom generation before cycle 21 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2A 0.6190 0.4102 0.3236 43 0.930 0.000 C2 C3 C1 H4A 0.8923 0.5850 0.0904 43 0.930 0.000 C4 C3 C5 H7A 0.6362 0.2548 0.4586 137 0.960 0.000 C7 C1 H7A H7B 0.7543 0.2430 0.4707 137 0.960 0.000 C7 C1 H7A H7C 0.7283 0.1745 0.4151 137 0.960 0.000 C7 C1 H7A H8A 0.5917 0.5550 0.1837 137 0.960 0.000 C8 C3 H8A H8B 0.6999 0.6127 0.0853 137 0.960 0.000 C8 C3 H8A H8C 0.6607 0.6553 0.1761 137 0.960 0.000 C8 C3 H8A H9A 1.0974 0.4858 0.1684 137 0.960 0.000 C9 C5 H9A H9B 1.0802 0.5337 0.0667 137 0.960 0.000 C9 C5 H9A H9C 1.0978 0.4041 0.1132 137 0.960 0.000 C9 C5 H9A H11A 1.0153 0.3754 0.3792 43 0.930 0.000 C11 C12 N1 H12A 1.1222 0.2103 0.4320 43 0.930 0.000 C12 C11 N2 H13A 1.0695 -0.0227 0.3656 23 0.970 0.000 C13 N2 C14 H13B 1.1077 -0.0053 0.4439 23 0.970 0.000 C13 N2 C14 H14A 1.2749 0.1046 0.2998 23 0.970 0.000 C14 N3 C13 H14B 1.2772 -0.0269 0.3243 23 0.970 0.000 C14 N3 C13 H16A 1.3424 0.0343 0.0286 137 0.960 0.000 C16 C15 H16A H16B 1.4143 0.1494 -0.0369 137 0.960 0.000 C16 C15 H16A H16C 1.2790 0.1487 0.0110 137 0.960 0.000 C16 C15 H16A H17A 1.2848 0.2814 0.0956 137 0.960 0.000 C17 C15 H17A H17B 1.4200 0.2856 0.0441 137 0.960 0.000 C17 C15 H17A H17C 1.3582 0.2524 0.1613 137 0.960 0.000 C17 C15 H17A H18A 1.4516 -0.0145 0.1427 137 0.960 0.000 C18 C15 H18A H18B 1.4618 0.0753 0.1867 137 0.960 0.000 C18 C15 H18A H18C 1.5247 0.0988 0.0708 137 0.960 0.000 C18 C15 H18A H20A 0.4263 0.0667 0.4223 43 0.930 0.000 C20 C19 C21 H22A 0.5711 0.3382 0.1768 43 0.930 0.000 C22 C21 C23 H25A 0.6475 -0.1140 0.3735 137 0.960 0.000 C25 C19 H25A H25B 0.5410 -0.1319 0.3526 137 0.960 0.000 C25 C19 H25A H25C 0.5217 -0.1079 0.4498 137 0.960 0.000 C25 C19 H25A H26A 0.3455 0.3141 0.3062 137 0.960 0.000 C26 C21 H26A H26B 0.4189 0.3493 0.3526 137 0.960 0.000 C26 C21 H26A H26C 0.3353 0.2415 0.4157 137 0.960 0.000 C26 C21 H26A H27A 0.8301 0.2428 0.0718 137 0.960 0.000 C27 C23 H27A H27B 0.7418 0.3301 0.0424 137 0.960 0.000 C27 C23 H27A H27C 0.7524 0.2143 0.0257 137 0.960 0.000 C27 C23 H27A H29A 0.6806 -0.0717 0.1371 43 0.930 0.000 C29 C30 N4 H30A 0.8678 -0.1530 0.0824 43 0.930 0.000 C30 C29 N5 H31A 1.0834 -0.0185 0.1083 23 0.970 0.000 C31 N5 C32 H31B 1.0710 -0.1110 0.0680 23 0.970 0.000 C31 N5 C32 H32A 1.0141 -0.1587 0.2754 23 0.970 0.000 C32 N6 C31 H32B 1.0198 -0.2498 0.2271 23 0.970 0.000 C32 N6 C31 H34A 1.1629 -0.2174 0.3791 137 0.960 0.000 C34 C33 H34A H34B 1.1722 -0.3493 0.4173 137 0.960 0.000 C34 C33 H34A H34C 1.0646 -0.2955 0.3944 137 0.960 0.000 C34 C33 H34A H35A 1.2251 -0.3906 0.1904 137 0.960 0.000 C35 C33 H35A H35B 1.1035 -0.4051 0.2790 137 0.960 0.000 C35 C33 H35A H35C 1.2119 -0.4557 0.3019 137 0.960 0.000 C35 C33 H35A H36A 1.3567 -0.1981 0.2355 137 0.960 0.000 C36 C33 H36A H36B 1.3771 -0.2693 0.1667 137 0.960 0.000 C36 C33 H36A H36C 1.3633 -0.3301 0.2788 137 0.960 0.000 C36 C33 H36A H37A 0.1545 0.3279 0.5462 23 0.970 0.000 C37 O1 C38 H37B 0.1076 0.4329 0.5802 23 0.970 0.000 C37 O1 C38 H38A 0.2247 0.2691 0.6667 23 0.970 0.000 C38 C37 C39 H38B 0.1999 0.3855 0.6846 23 0.970 0.000 C38 C37 C39 H39A 0.3973 0.4073 0.6092 23 0.970 0.000 C39 C40 C38 H39B 0.4071 0.3301 0.5463 23 0.970 0.000 C39 C40 C38 H40A 0.3391 0.5528 0.5097 23 0.970 0.000 C40 O1 C39 H40B 0.4266 0.5015 0.4306 23 0.970 0.000 C40 O1 C39 i11971 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Pd 0.92424 0.09611 0.25100 1.00000 0.01844 0.02459 0.01765 -0.00769 -0.00812 -0.00301 0.01947 0.00061 0.00004 0.00004 0.00003 0.00000 0.00024 0.00025 0.00024 0.00018 0.00017 0.00016 0.00015 Cl1 0.81956 -0.03645 0.41184 1.00000 0.01387 0.01502 0.00501 -0.00073 -0.00509 -0.00544 0.01116 0.00156 0.00010 0.00010 0.00008 0.00000 0.00055 0ce Angles C15 1.5238 (0.0093) C18 - C19 - Distance Angles C20 1.3657 (0.0113) C24 1.4033 (0.0092) 117.82 (0.75) C25 1.5075 (0.0115) 121.19 (0.68) 120.97 (0.68) C19 - C20 C24 C20 - Distance Angles C19 1.3657 (0.0113) C21 1.3832 (0.0129) 122.02 (0.71) C20 - C19 C21 - Distance Angles C20 1.3832 (0.0129) C22 1.3882 (0.0117) 118.47 (0.69) C26 1.5255 (0.0111) 121.43 (0.81) 120.08 (0.89) C21 - C20 C22 C22 - Distance Angles C21 1.3882 (0.0117) C23 1.4072 (0.0102) 121.87 (0.79) C22 - C21 C23 - Distance Angles C24 1.3718 (0.0100) C22 1.4072 (0.0102) 116.61 (0.67) C27 1.4981 (0.0100) 122.81 (0.63) 120.55 (0.69) C23 - C24 C22 C24 - Distance Angles C23 1.3718 (0.0100) C19 1.4033 (0.0092) 123.07 (0.65) N4 1.4524 (0.0086) 119.01 (0.57) 117.76 (0.63) C24 - C23 C19 C25 - Distance Angles C19 1.5075 (0.0115) C25 - C26 - Distance Angles C21 1.5255 (0.0111) C26 - C27 - Distance Angles C23 1.4981 (0.0100) C27 - C28 - Distance Angles N4 1.3484 (0.0079) N5 1.3518 (0.0084) 104.67 (0.52) Pd 2.0197 (0.0060) 128.96 (0.48) 126.32 (0.45) C28 - N4 N5 C29 - Distance Angles C30 1.3190 (0.0103) N4 1.4013 (0.0083) 106.54 (0.58) C29 - C30 C30 - Distance Angles C29 1.3190 (0.0103) N5 1.3799 (0.0085) 107.69 (0.61) C30 - C29 C31 - Distance Angles N5 1.4653 (0.0085) C32 1.5219 (0.0095) 113.22 (0.53) C31 - N5 C32 - Distance Angles N6 1.4679 (0.0087) C31 1.5219 (0.0095) 107.78 (0.54) C32 - N6 C33 - Distance Angles N6 1.4620 (0.0096) C34 1.5071 (0.0109) 114.84 (0.65) C36 1.5256 (0.0121) 106.39 (0.67) 110.14 (0.75) C35 1.5488 (0.0120) 108.45 (0.69) 109.80 (0.71) 106.88 (0.67) C33 - N6 C34 C36 C34 - Distance Angles C33 1.5071 (0.0110) C34 - C35 - Distance Angles C33 1.5488 (0.0120) C35 - C36 - Distance Angles C33 1.5256 (0.0121) C36 - O1 - Distance Angles C37 1.4049 (0.0128) C40 1.4339 (0.0135) 110.81 (0.90) O1 - C37 C37 - Distance Angles O1 1.4049 (0.0128) C38 1.5451 (0.0166) 103.73 (0.89) C37 - O1 C38 - Distance Angles C37 1.5451 (0.0166) C39 1.5495 (0.0143) 105.28 (0.87) C38 - C37 C39 - Distance Angles C40 1.4447 (0.0149) C38 1.5495 (0.0143) 100.64 (0.94) C39 - C40 C40 - Distance Angles O1 1.4339 (0.0135) C39 1.4447 (0.0149) 106.49 (0.82) C40 - O1 Selected torsion angles 1.51 ( 1.12) C6 - C1 - C2 - C3 -179.97 ( 0.77) C7 - C1 - C2 - C3 -2.81 ( 1.27) C1 - C2 - C3 - C4 -179.90 ( 0.82) C1 - C2 - C3 - C8 2.54 ( 1.28) C2 - C3 - C4 - C5 179.69 ( 0.82) C8 - C3 - C4 - C5 -0.98 ( 1.14) C3 - C4 - C5 - C6 179.64 ( 0.76) C3 - C4 - C5 - C9 0.12 ( 1.01) C2 - C1 - C6 - C5 -178.38 ( 0.67) C7 - C1 - C6 - C5 178.41 ( 0.59) C2 - C1 - C6 - N1 -0.09 ( 0.98) C7 - C1 - C6 - N1 -0.37 ( 1.04) C4 - C5 - C6 - C1 179.00 ( 0.67) C9 - C5 - C6 - C1 -178.65 ( 0.61) C4 - C5 - C6 - N1 0.72 ( 1.00) C9 - C5 - C6 - N1 77.55 ( 0.81) C10 - N1 - C6 - C1 -99.96 ( 0.72) C11 - N1 - C6 - C1 -104.08 ( 0.73) C10 - N1 - C6 - C5 78.41 ( 0.80) C11 - N1 - C6 - C5 -0.64 ( 0.65) C12 - N2 - C10 - N1 -176.34 ( 0.53) C13 - N2 - C10 - N1 -177.83 ( 0.44) C12 - N2 - C10 - Pd 6.48 ( 0.87) C13 - N2 - C10 - Pd 0.47 ( 0.67) C11 - N1 - C10 - N2 -177.28 ( 0.54) C6 - N1 - C10 - N2 177.69 ( 0.44) C11 - N1 - C10 - Pd -0.07 ( 0.86) C6 - N1 - C10 - Pd 61.76 (89.05) C28 - Pd - C10 - N2 -112.31 ( 0.51) Cl2 - Pd - C10 - N2 63.87 ( 0.51) Cl1 - Pd - C10 - N2 -114.83 (88.82) C28 - Pd - C10 - N1 71.09 ( 0.51) Cl2 - Pd - C10 - N1 -112.72 ( 0.51) Cl1 - Pd - C10 - N1 -0.12 ( 0.73) C10 - N1 - C11 - C12 177.73 ( 0.56) C6 - N1 - C11 - C12 -0.28 ( 0.72) N1 - C11 - C12 - N2 0.60 ( 0.73) C10 - N2 - C12 - C11 176.44 ( 0.56) C13 - N2 - C12 - C11 99.65 ( 0.68) C10 - N2 - C13 - C14 -75.48 ( 0.72) C12 - N2 - C13 - C14 153.65 ( 0.57) C15 - N3 - C14 - C13 -75.73 ( 0.67) N2 - C13 - C14 - N3 52.96 ( 0.74) C14 - N3 - C15 - C18 171.55 ( 0.58) C14 - N3 - C15 - C16 -68.91 ( 0.75) C14 - N3 - C15 - C17 1.09 ( 1.02) C24 - C19 - C20 - C21 -177.30 ( 0.65) C25 - C19 - C20 - C21 1.61 ( 1.08) C19 - C20 - C21 - C22 -179.82 ( 0.70) C19 - C20 - C21 - C26 -1.79 ( 1.07) C20 - C21 - C22 - C23 179.62 ( 0.70) C26 - C21 - C22 - C23 -0.77 ( 1.02) C21 - C22 - C23 - C24 177.12 ( 0.67) C21 - C22 - C23 - C27 3.67 ( 0.97) C22 - C23 - C24 - C19 -174.17 ( 0.63) C27 - C23 - C24 - C19 178.92 ( 0.57) C22 - C23 - C24 - N4 1.09 ( 0.96) C27 - C23 - C24 - N4 -3.88 ( 0.97) C20 - C19 - C24 - C23 174.51 ( 0.62) C25 - C19 - C24 - C23 -179.19 ( 0.57) C20 - C19 - C24 - N4 -0.80 ( 0.89) C25 - C19 - C24 - N4 79.56 ( 0.79) C28 - N4 - C24 - C23 -98.24 ( 0.75) C29 - N4 - C24 - C23 -104.93 ( 0.70) C28 - N4 - C24 - C19 77.26 ( 0.78) C29 - N4 - C24 - C19 0.78 ( 0.67) C29 - N4 - C28 - N5 -177.29 ( 0.54) C24 - N4 - C28 - N5 -176.50 ( 0.45) C29 - N4 - C28 - Pd 5.43 ( 0.88) C24 - N4 - C28 - Pd -0.47 ( 0.68) C30 - N5 - C28 - N4 -179.79 ( 0.54) C31 - N5 - C28 - N4 176.91 ( 0.45) C30 - N5 - C28 - Pd -2.42 ( 0.85) C31 - N5 - C28 - Pd 76.95 (89.02) C10 - Pd - C28 - N4 -108.97 ( 0.53) Cl2 - Pd - C28 - N4 74.84 ( 0.53) Cl1 - Pd - C28 - N4 -99.79 (88.83) C10 - Pd - C28 - N5 74.29 ( 0.51) Cl2 - Pd - C28 - N5 -101.89 ( 0.51) Cl1 - Pd - C28 - N5 -0.83 ( 0.74) C28 - N4 - C29 - C30 177.25 ( 0.59) C24 - N4 - C29 - C30 0.51 ( 0.75) N4 - C29 - C30 - N5 -0.04 ( 0.76) C28 - N5 - C30 - C29 179.29 ( 0.59) C31 - N5 - C30 - C29 83.14 ( 0.76) C28 - N5 - C31 - C32 -96.09 ( 0.74) C30 - N5 - C31 - C32 -173.29 ( 0.62) C33 - N6 - C32 - C31 -172.30 ( 0.54) N5 - C31 - C32 - N6 -52.88 ( 1.00) C32 - N6 - C33 - C34 -175.00 ( 0.66) C32 - N6 - C33 - C36 70.35 ( 0.80) C32 - N6 - C33 - C35 -11.88 ( 1.22) C40 - O1 - C37 - C38 -10.77 ( 1.26) O1 - C37 - C38 - C39 28.46 ( 1.19) C37 - C38 - C39 - C40 32.08 ( 1.20) C37 - O1 - C40 - C39 -35.98 ( 1.09) C38 - C39 - C40 - O1 Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 1.04(8) 2.74(8) 3.729(6) 159(6) N3-H3...Cl2 1.00(9) 2.39(9) 3.386(8) 175(7) N6-H6...N3 FMAP and GRID set by program FMAP 2 3 41 GRID -1.316 -2 -2 1.316 2 2 R1 = 0.0828 for 9250 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 2.41 at 0.8339 0.9649 0.4119 [ 0.19 A from CL1 ] Deepest hole -1.30 at 0.9430 0.1240 0.2773 [ 0.74 A from PD ] Mean = 0.00, Rms deviation from mean = 0.17 e/A^3, Highest memory used = 6025 / 42793 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.9568 0.1335 0.1701 1.00000 0.05 1.50 1.08 PD 1.42 CL2 1.89 C28 2.58 H31A Q2 1 0.8916 0.0631 0.3260 1.00000 0.05 1.46 1.00 PD 1.50 CL1 1.89 C10 2.57 C28 Q3 1 0.8843 0.0424 0.2657 1.00000 0.05 1.02 0.80 PD 1.47 C28 1.96 CL1 2.47 N4 Q4 1 0.8629 0.0274 0.3060 1.00000 0.05 1.01 1.08 PD 1.43 CL1 1.87 C28 2.65 C10 Q5 1 1.2744 -0.2417 0.2325 1.00000 0.05 0.95 0.85 C36 0.88 C33 1.26 H36A 1.39 H36B Q6 1 0.9509 0.0285 0.2505 1.00000 0.05 0.87 0.89 PD 1.79 C28 2.27 CL1 2.37 H32A Q7 1 0.8574 0.1470 0.2637 1.00000 0.05 0.76 1.00 PD 2.19 C10 2.33 C28 2.38 H7C Q8 1 0.9040 0.0645 0.2035 1.00000 0.05 0.69 0.99 C28 1.08 PD 2.04 N5 2.15 N4 Q9 1 1.3840 -0.1351 0.0932 1.00000 0.05 0.63 1.66 H36B 1.95 H36A 2.11 C36 2.12 H16A Q10 1 1.2431 -0.2770 0.3190 1.00000 0.05 0.62 1.09 C33 1.17 C34 1.36 C36 1.42 H34B Q11 1 0.2032 0.4221 0.5937 1.00000 0.05 0.57 0.97 C37 1.03 C38 1.30 H37B 1.30 H38B Q12 1 1.1253 -0.3608 0.4358 1.00000 0.05 0.55 0.55 H34B 1.03 C34 1.25 H34C 1.73 H34A Q13 1 1.1292 -0.2565 0.1365 1.00000 0.05 0.55 1.55 H32B 1.74 N6 1.77 C32 2.00 H31B Q14 1 0.1482 0.4001 0.6206 1.00000 0.05 0.50 0.92 H37B 0.95 C37 1.24 C38 1.35 H38B Q15 1 0.0790 0.4879 0.6343 1.00000 0.05 0.49 1.20 H37B 1.99 H11A 2.00 C37 2.10 H38B Q16 1 0.6181 0.4816 0.2627 1.00000 0.05 0.49 1.05 H2A 1.32 C2 1.38 H8A 1.48 C3 Q17 1 0.6001 0.4835 0.2878 1.00000 0.05 0.46 0.95 H2A 1.42 C2 1.58 H8A 1.75 C3 Q18 1 0.4051 0.3588 0.2873 1.00000 0.05 0.45 0.88 H26A 1.02 C26 1.06 H26B 1.92 H26C Q19 1 1.3633 -0.1922 0.2774 1.00000 0.05 0.44 0.72 H36A 1.49 C36 1.74 H36C 2.21 H36B Q20 1 0.9412 -0.1816 -0.0011 1.00000 0.05 0.42 1.40 H30A 1.52 CL2 2.25 C30 2.54 H31A Shortest distances between peaks (including symmetry equivalents) 16 17 0.37 3 4 0.54 11 14 0.68 3 6 0.80 2 4 0.82 3 8 0.83 1 8 1.00 6 8 1.07 4 6 1.10 2 3 1.10 5 10 1.15 2 6 1.31 2 7 1.32 3 7 1.33 4 8 1.36 14 15 1.36 4 7 1.42 1 6 1.44 1 3 1.50 1 7 1.54 7 8 1.57 11 15 1.69 10 19 1.72 5 19 1.81 6 7 1.83 2 8 1.84 10 12 1.84 1 4 1.98 5 9 2.07 1 2 2.07 1 20 2.28 9 19 2.59 12 15 2.83 5 12 2.85 5 13 2.86 8 20 2.86 Time profile in seconds ----------------------- 0.01: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: Generate connectivity array 0.01: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 0.09: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.06: Set up l.s. refinement 0.00: Generate idealized H-atoms 1.13: Structure factors and derivatives 4.51: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.00: Apply other restraints 0.37: Solve l.s. equations 0.00: Generate HTAB table 0.05: Other dependent quantities, CIF, tables 0.04: Analysis of variance 0.05: Merge reflections for Fourier and .fcf 0.02: Fourier summations 0.02: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + i11971 finished at 11:37:55 Total CPU time: 6.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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0.10 5 4 3 0.16 0.12 5 4 3 0.16 0.19 5 4 3 -0.14 0.16 5 4 3 0.09 0.11 5 4 3 -0.14 0.17 -6 -4 -3 8.31 0.80 -6 -4 -3 10.00 0.49 -6 -4 -3 10.68 0.83 -6 -4 -3 9.83 0.63 6 4 3 9.67 0.55 6 4 3 8.40 0.68 6 4 3 11.49 0.76 6 4 3 10.16 0.72 6 4 3 9.84 0.72 6 4 3 10.34 0.55 6 4 3 8.49 0.53 6 4 3 11.20 0.57 -7 -4 -3 0.08 0.27 -7 -4 -3 0.26 0.30 7 4 3 0.19 0.15 7 4 3 -0.12 0.20 7 4 3 0.31 0.15 7 4 3 0.14 0.14 7 4 3 0.01 0.20 7 4 3 0.48 0.27 7 4 3 0.10 0.22 7 4 3 0.08 0.15 -8 -4 -3 2.54 0.53 -8 -4 -3 2.81 0.55 8 4 3 2.35 0.45 8 4 3 2.37 0.45 8 4 3 3.63 0.50 8 4 3 3.24 0.32 8 4 3 3.38 0.32 8 4 3 3.30 0.33 8 4 3 3.19 0.32 8 4 3 2.96 0.47 -9 -4 -3 0.86 0.28 -9 -4 -3 1.90 0.50 -9 -4 -3 1.57 0.39 -9 -4 -3 1.23 0.20 -9 -4 -3 1.61 0.48 -9 -4 -3 0.86 0.36 9 4 3 2.45 0.47 9 4 3 1.50 0.40 9 4 3 2.23 0.45 9 4 3 1.75 0.28 9 4 3 1.12 0.39 9 4 3 1.66 0.27 9 4 3 1.62 0.27 9 4 3 1.38 0.26 -10 -4 -3 1.38 0.52 -10 -4 -3 1.27 0.40 -10 -4 -3 1.48 0.53 -10 -4 -3 0.98 0.37 10 4 3 1.49 0.42 10 4 3 1.52 0.28 10 4 3 1.55 0.29 10 4 3 0.55 0.39 -11 -4 -3 0.02 0.34 -11 -4 -3 0.19 0.38 11 4 3 0.25 0.31 11 4 3 -0.24 0.32 11 4 3 0.09 0.22 11 4 3 -0.26 0.19 -12 -4 -3 1.28 0.54 -12 -4 -3 2.38 0.68 12 4 3 2.57 0.61 12 4 3 1.85 0.36 12 4 3 2.35 0.36 12 4 3 1.45 0.50 -13 -4 -3 1.18 0.57 -13 -4 -3 2.22 0.69 13 4 3 1.86 0.38 13 4 3 1.41 0.36 13 4 3 0.90 0.48 13 4 3 1.56 0.56 -14 -4 -3 0.33 0.51 -14 -4 -3 0.29 0.52 14 4 3 -0.08 0.30 14 4 3 -0.12 0.26 14 4 3 0.52 0.51 14 4 3 -0.17 0.39 -15 -4 -3 0.60 0.60 -15 -4 -3 -0.13 0.50 15 4 3 0.11 0.51 15 4 3 -0.45 0.27 15 4 3 -0.11 0.46 15 4 3 -0.11 0.29 16 4 3 0.93 0.60 16 4 3 1.29 0.42 16 4 3 1.43 0.42 16 4 3 0.94 0.65 17 4 3 -0.22 0.56 17 4 3 -0.14 0.33 17 4 3 -0.33 0.33 17 4 3 0.01 0.56 20 -5 -3 -1.09 0.50 20 -5 -3 -0.53 0.56 20 -5 -3 0.12 0.41 20 -5 -3 0.34 0.41 19 -5 -3 0.54 0.42 19 -5 -3 -0.84 0.47 19 -5 -3 0.32 0.39 19 -5 -3 0.58 0.63 18 -5 -3 0.32 0.38 18 -5 -3 0.23 0.57 18 -5 -3 0.37 0.36 18 -5 -3 0.56 0.61 17 -5 -3 8.87 0.79 17 -5 -3 9.10 1.16 17 -5 -3 9.27 0.78 17 -5 -3 8.88 1.18 16 -5 -3 0.01 0.30 16 -5 -3 0.37 0.53 16 -5 -3 0.34 0.34 16 -5 -3 0.59 0.48 16 -5 -3 0.05 0.47 16 -5 -3 0.21 0.28 15 -5 -3 7.15 0.65 15 -5 -3 7.67 0.56 15 -5 -3 5.47 0.58 15 -5 -3 8.00 1.00 15 -5 -3 5.99 0.95 15 -5 -3 5.85 0.92 -15 5 3 6.57 0.57 -15 5 3 6.48 0.83 14 -5 -3 0.25 0.44 14 -5 -3 0.11 0.25 14 -5 -3 0.23 0.41 14 -5 -3 0.13 0.39 14 -5 -3 -0.19 0.38 14 -5 -3 0.01 0.23 14 -5 -3 0.62 0.43 14 -5 -3 0.27 0.29 -14 5 3 0.38 0.24 -14 5 3 0.66 0.41 13 -5 -3 0.03 0.21 13 -5 -3 0.00 0.23 13 -5 -3 -0.29 0.33 13 -5 -3 0.06 0.39 13 -5 -3 0.43 0.27 13 -5 -3 -0.30 0.32 13 -5 -3 0.24 0.38 13 -5 -3 -0.02 0.37 -13 5 3 0.07 0.34 -13 5 3 0.30 0.22 -13 5 3 0.29 0.34 -13 5 3 0.18 0.21 -13 5 3 0.25 0.34 -13 5 3 0.43 0.37 12 -5 -3 0.78 0.26 12 -5 -3 0.64 0.27 12 -5 -3 0.44 0.20 12 -5 -3 0.63 0.38 12 -5 -3 1.09 0.45 12 -5 -3 -0.06 0.32 12 -5 -3 0.70 0.39 12 -5 -3 0.74 0.41 -12 5 3 0.64 0.38 -12 5 3 0.87 0.25 -12 5 3 0.72 0.38 -12 5 3 1.19 0.40 -12 5 3 0.58 0.23 -12 5 3 0.89 0.42 11 -5 -3 0.19 0.29 11 -5 -3 0.13 0.31 11 -5 -3 0.77 0.24 11 -5 -3 0.64 0.24 11 -5 -3 0.73 0.36 11 -5 -3 0.69 0.35 11 -5 -3 0.51 0.19 11 -5 -3 0.23 0.31 -11 5 3 0.87 0.40 -11 5 3 0.52 0.33 -11 5 3 0.24 0.19 -11 5 3 0.57 0.32 -11 5 3 0.64 0.23 -11 5 3 0.07 0.27 10 -5 -3 0.21 0.20 10 -5 -3 0.42 0.16 10 -5 -3 0.21 0.27 10 -5 -3 0.23 0.29 10 -5 -3 0.42 0.29 10 -5 -3 0.39 0.21 10 -5 -3 -0.04 0.22 10 -5 -3 0.26 0.28 -10 5 3 0.03 0.15 -10 5 3 0.35 0.28 -10 5 3 0.30 0.17 -10 5 3 -0.21 0.25 -10 5 3 0.28 0.31 -10 5 3 0.08 0.24 9 -5 -3 8.78 0.77 9 -5 -3 10.88 0.90 9 -5 -3 11.53 0.65 9 -5 -3 12.06 0.92 9 -5 -3 10.24 0.88 9 -5 -3 11.52 0.90 9 -5 -3 10.75 0.65 9 -5 -3 10.58 0.86 9 -5 -3 10.83 0.54 9 -5 -3 9.97 0.88 -9 5 3 10.73 0.85 -9 5 3 10.15 0.83 -9 5 3 10.26 0.62 -9 5 3 11.35 0.64 -9 5 3 10.01 0.89 -9 5 3 11.29 0.89 8 -5 -3 4.94 0.59 8 -5 -3 4.79 0.58 8 -5 -3 5.61 0.34 8 -5 -3 6.47 0.56 8 -5 -3 4.90 0.58 8 -5 -3 6.67 0.57 8 -5 -3 5.71 0.61 8 -5 -3 5.55 0.54 8 -5 -3 4.82 0.40 8 -5 -3 5.29 0.60 8 -5 -3 5.25 0.41 8 -5 -3 6.33 0.63 -8 5 3 4.64 0.39 -8 5 3 5.48 0.58 -8 5 3 5.34 0.41 -8 5 3 5.70 0.62 -8 5 3 6.09 0.64 -8 5 3 6.38 0.62 7 -5 -3 43.20 2.02 7 -5 -3 39.59 2.07 7 -5 -3 42.60 2.08 7 -5 -3 41.40 1.62 7 -5 -3 40.35 1.76 7 -5 -3 42.18 2.03 7 -5 -3 42.91 2.12 7 -5 -3 41.08 1.95 7 -5 -3 37.89 2.09 7 -5 -3 43.64 2.09 7 -5 -3 40.92 1.76 7 -5 -3 39.96 2.06 -7 5 3 42.57 2.07 -7 5 3 41.46 1.75 -7 5 3 42.45 2.07 -7 5 3 41.09 2.13 -7 5 3 42.96 1.77 -7 5 3 40.74 2.08 6 -5 -3 -0.18 0.12 6 -5 -3 0.17 0.21 6 -5 -3 -0.05 0.13 6 -5 -3 0.15 0.16 6 -5 -3 0.20 0.21 6 -5 -3 0.28 0.16 6 -5 -3 0.01 0.21 6 -5 -3 0.07 0.08 6 -5 -3 -0.13 0.19 6 -5 -3 0.16 0.15 -6 5 3 0.02 0.17 -6 5 3 0.02 0.20 -6 5 3 0.25 0.14 -6 5 3 -0.20 0.17 -6 5 3 0.20 0.22 -6 5 3 0.12 0.12 5 -5 -3 34.52 1.35 5 -5 -3 34.55 1.76 5 -5 -3 34.43 1.67 5 -5 -3 36.01 1.80 5 -5 -3 36.35 1.67 5 -5 -3 35.20 1.58 5 -5 -3 34.66 1.75 5 -5 -3 35.04 1.74 5 -5 -3 35.39 1.50 5 -5 -3 35.92 1.50 -5 5 3 33.81 1.76 -5 5 3 35.03 1.80 -5 5 3 35.59 1.76 -5 5 3 36.20 1.50 -5 5 3 36.14 1.49 -5 5 3 36.99 1.76 4 -5 -3 17.86 0.70 4 -5 -3 18.74 1.05 4 -5 -3 16.64 0.83 4 -5 -3 17.03 1.00 4 -5 -3 17.07 1.01 4 -5 -3 18.31 0.83 4 -5 -3 17.88 0.83 4 -5 -3 18.28 1.06 -4 5 3 19.22 0.93 -4 5 3 18.12 0.92 -4 5 3 18.37 1.04 -4 5 3 17.68 1.05 -4 5 3 17.84 1.01 -4 5 3 16.94 0.82 -4 5 3 17.35 1.01 -4 5 3 18.17 0.82 3 -5 -3 4.73 0.44 3 -5 -3 4.39 0.45 3 -5 -3 4.53 0.31 3 -5 -3 4.82 0.45 3 -5 -3 5.01 0.33 3 -5 -3 4.82 0.46 -3 5 3 5.62 0.49 -3 5 3 4.50 0.32 -3 5 3 4.46 0.44 -3 5 3 5.12 0.46 -3 5 3 4.36 0.43 -3 5 3 4.72 0.32 -3 5 3 5.83 0.34 -3 5 3 4.75 0.46 2 -5 -3 0.56 0.20 2 -5 -3 0.39 0.19 2 -5 -3 0.52 0.13 2 -5 -3 0.58 0.13 2 -5 -3 0.77 0.22 2 -5 -3 0.34 0.19 -2 5 3 0.56 0.20 -2 5 3 0.43 0.13 -2 5 3 0.89 0.22 -2 5 3 0.76 0.22 -2 5 3 0.76 0.14 -2 5 3 0.25 0.19 -2 5 3 0.46 0.13 -2 5 3 0.80 0.14 -2 5 3 0.75 0.22 -2 5 3 0.68 0.21 1 -5 -3 0.69 0.07 1 -5 -3 0.63 0.13 1 -5 -3 0.85 0.22 1 -5 -3 0.55 0.12 1 -5 -3 0.68 0.19 1 -5 -3 0.66 0.20 1 -5 -3 0.61 0.12 1 -5 -3 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0.95 0.28 6 0 -8 0.98 0.36 6 0 -8 0.97 0.18 6 0 -8 1.26 0.20 6 0 -8 1.45 0.31 6 0 -8 0.62 0.30 6 0 -8 0.70 0.26 6 0 -8 0.75 0.27 6 0 -8 1.07 0.19 -6 0 8 0.49 0.27 -6 0 8 0.65 0.23 -6 0 8 0.70 0.16 -6 0 8 0.74 0.25 -6 0 8 0.79 0.15 -6 0 8 1.27 0.37 5 0 -8 7.30 0.62 5 0 -8 7.57 0.61 5 0 -8 8.51 0.65 5 0 -8 8.06 0.47 5 0 -8 7.05 0.45 5 0 -8 7.54 0.63 5 0 -8 8.38 0.64 5 0 -8 8.38 0.48 5 0 -8 8.23 0.63 5 0 -8 7.63 0.46 -5 0 8 7.47 0.58 -5 0 8 7.33 0.71 -5 0 8 7.57 0.71 -5 0 8 7.41 0.44 4 0 -8 4.21 0.31 4 0 -8 3.96 0.31 4 0 -8 4.60 0.47 4 0 -8 3.38 0.30 4 0 -8 2.84 0.40 4 0 -8 3.92 0.44 -4 0 8 3.66 0.28 -4 0 8 4.16 0.42 -4 0 8 3.99 0.43 -4 0 8 4.35 0.53 -4 0 8 3.96 0.50 -4 0 8 4.35 0.32 3 0 -8 -0.12 0.11 3 0 -8 0.03 0.10 3 0 -8 0.04 0.19 3 0 -8 -0.06 0.15 3 0 -8 0.03 0.19 3 0 -8 0.07 0.13 -3 0 8 -0.20 0.15 -3 0 8 0.09 0.20 -3 0 8 0.09 0.21 -3 0 8 0.00 0.16 -3 0 8 0.07 0.11 -3 0 8 0.13 0.12 2 0 -8 23.98 1.11 2 0 -8 24.77 1.33 2 0 -8 25.12 1.36 2 0 -8 26.28 1.11 -2 0 8 25.01 1.10 -2 0 8 24.89 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K-pQζ}ϥB(卽@B,%75%YDLbl/ >[kG;Yy) Uu oxtΊ[A~tly[_l>xM?GDĿ͕~8+v~p$thr5\At.L o&7x&Unypj[720.5(2) . . ? C24 C23 C22 121.4(2) . . ? C23 C24 C19 118.4(2) . . ? C23 C24 N4 115.5(2) . . ? C19 C24 N4 126.0(2) . . ? N4 C26 O1 131.2(2) . . ? N4 C26 C10 111.9(2) . . ? O1 C26 C10 116.8(2) . . ? C28 C27 Al 112.53(18) . . ? C30 C29 Al 115.4(2) . . ? C32 C31 Al 116.91(17) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C29 Al O1 C26 -163.9(2) . . . . ? C31 Al O1 C26 76.6(3) . . . . ? C27 Al O1 C26 -43.9(3) . . . . ? C6 C1 C2 C3 0.0(3) . . . . ? C7 C1 C2 C3 177.8(2) . . . . ? C1 C2 C3 C4 0.1(4) . . . . ? C1 C2 C3 C8 179.7(2) . . . . ? C2 C3 C4 C5 -0.4(3) . . . . ? C8 C3 C4 C5 -179.9(2) . . . . ? C3 C4 C5 C6 0.5(3) . . . . ? C3 C4 C5 C9 -179.6(2) . . . . ? C2 C1 C6 C5 0.2(3) . . . . ? C7 C1 C6 C5 -177.7(2) . . . . ? C2 C1 C6 N1 -178.0(2) . . . . ? C7 C1 C6 N1 4.1(3) . . . . ? C4 C5 C6 C1 -0.4(3) . . . . ? C9 C5 C6 C1 179.7(2) . . . . ? C4 C5 C6 N1 177.8(2) . . . . ? C9 C5 C6 N1 -2.1(3) . . . . ? C10 N1 C6 C1 -101.4(3) . . . . ? C11 N1 C6 C1 78.7(3) . . . . ? C10 N1 C6 C5 80.3(3) . . . . ? C11 N1 C6 C5 -99.5(3) . . . . ? C11 N1 C10 N2 0.8(2) . . . . ? C6 N1 C10 N2 -179.07(18) . . . . ? C11 N1 C10 C26 -176.12(19) . . . . ? C6 N1 C10 C26 4.0(3) . . . . ? C12 N2 C10 N1 -1.2(2) . . . . ? C13 N2 C10 N1 -174.26(19) . . . . ? C12 N2 C10 C26 175.7(2) . . . . ? C13 N2 C10 C26 2.6(3) . . . . ? C10 N1 C11 C12 -0.1(2) . . . . ? C6 N1 C11 C12 179.79(19) . . . . ? N1 C11 C12 N2 -0.6(2) . . . . ? C10 N2 C12 C11 1.2(2) . . . . ? C13 N2 C12 C11 174.34(19) . . . . ? C10 N2 C13 C14 62.3(3) . . . . ? C12 N2 C13 C14 -109.7(2) . . . . ? C15 N3 C14 C13 -166.6(2) . . . . ? N2 C13 C14 N3 58.9(3) . . . . ? C14 N3 C15 C17 -168.6(3) . . . . ? C14 N3 C15 C16 72.8(3) . . . . ? C14 N3 C15 C18 -49.4(3) . . . . ? C24 C19 C20 C21 -0.5(4) . . . . ? C19 C20 C21 C22 -1.0(3) . . . . ? C19 C20 C21 C25 178.9(2) . . . . ? C20 C21 C22 C23 1.8(3) . . . . ? C25 C21 C22 C23 -178.0(2) . . . . ? C21 C22 C23 C24 -1.3(3) . . . . ? C22 C23 C24 C19 -0.2(3) . . . . ? C22 C23 C24 N4 175.7(2) . . . . ? C20 C19 C24 C23 1.1(3) . . . . ? C20 C19 C24 N4 -174.4(2) . . . . ? C26 N4 C24 C23 155.7(2) . . . . ? C26 N4 C24 C19 -28.7(4) . . . . ? C24 N4 C26 O1 0.1(4) . . . . ? C24 N4 C26 C10 175.89(19) . . . . ? Al O1 C26 N4 -127.6(2) . . . . ? Al O1 C26 C10 56.8(3) . . . . ? N1 C10 C26 N4 42.2(3) . . . . ? N2 C10 C26 N4 -134.1(2) . . . . ? N1 C10 C26 O1 -141.3(2) . . . . ? N2 C10 C26 O1 42.3(3) . . . . ? O1 Al C27 C28 162.08(19) . . . . ? C29 Al C27 C28 -85.4(2) . . . . ? C31 Al C27 C28 44.8(2) . . . . ? O1 Al C29 C30 -50.0(2) . . . . ? C31 Al C29 C30 63.7(2) . . . . ? C27 Al C29 C30 -167.38(19) . . . . ? O1 Al C31 C32 23.9(2) . . . . ? C29 Al C31 C32 -87.0(2) . . . . ? C27 Al C31 C32 143.3(2) . . . . ? _diffrn_measured_fraction_theta_max 0.863 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.309 _refine_diff_density_min -0.353 _refine_diff_density_rms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17.95 12.68 -2 -5 -7 9.77 7.91 2 -5 -7 14.48 7.09 2 -5 7 21.85 11.86 -2 5 7 5.27 7.18 -2 -5 7 20.74 11.51 -2 -5 -7 -1.46 7.51 -2 -5 -7 3.81 7.49 -2 -6 -7 35.19 9.46 2 -6 7 31.65 14.55 2 -6 -7 44.69 8.41 -2 6 7 47.17 11.75 2 6 -7 48.72 12.20 -2 -6 7 30.13 14.54 2 -6 -7 34.62 7.59 -2 6 -7 47.45 12.04 2 -6 7 35.41 15.82 -2 -6 -7 38.88 9.71 -2 -6 -7 40.77 10.23 2 7 -7 64.44 12.01 2 -7 7 77.86 19.53 2 -7 -7 68.84 10.57 -2 -7 -7 97.70 14.15 -2 7 -7 53.66 10.56 -2 -7 -7 58.10 11.22 -2 -7 -7 69.11 11.67 -2 -8 -7 88.08 12.95 -2 -8 -7 105.58 14.10 2 -8 7 68.16 20.61 -2 -9 -7 -7.98 8.03 -2 -9 -7 3.56 8.32 2 -9 7 -2.55 15.08 2 -10 7 108.07 23.30 -2 -10 -7 81.42 13.31 -2 -10 7 41.98 18.78 2 0 8 515.31 37.59 2 0 -8 437.21 38.54 -2 0 -8 466.81 38.67 -2 0 8 513.01 36.96 -2 0 -8 456.61 39.27 -2 0 -8 483.06 39.47 2 0 -8 420.90 37.64 -2 0 8 579.27 39.51 2 0 8 540.64 38.46 -2 1 8 56.29 11.17 2 -1 8 42.12 13.08 -2 1 -8 55.31 13.89 2 -1 -8 67.28 13.92 -2 1 -8 74.85 15.17 -2 -1 8 32.23 11.02 -2 -1 8 61.17 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"'0= 46  ; (0.4/0.19! %!45 38  ; %0.<'0.52! ,(69 46  -; %1.3+0.29! %&53 19 ; -)0.5'0.0 & $#495> -2 -$0.4$0.0)( %#3254 -2 -)0.8,0.1(# ""2915 -2 )0.?"0.1(& !(2;71 -2 $0.9&0.0*% !'2570 2 $0.="0.0 ( &#2719 -2 $0.8#0.2+& $&2919 = -<4.0#0.0/+ '%280? < 36.:%0.6(! "!4374 < -<3.;'1.3!& "(5209 -< )0.=#1.1/" "$4215 -< )0.1%2.&"! & 6314 < -)0.0&2.3 ! (*3514 < )0.<&1.8*& %#5182 < -)0. -< -26.9'2.54# #%6549 < 21.;"1.04# /*4149 < 22.8#2.50# (%5366 -< -22.8/1.12" '#4757 < -#0.<%2.81" $%6764 -< .0.? 1.74" $-5238 -? -#0.>'8.14" ''935< -? -.0.<'6.55# #$9348 -? .0.1'7.43# $(7464 -? -05.; 4.52 !+8558 -? -02.3.7.08! !)8364 ? 06.?#7.75# .%7363 ? 70.;&8.31 %,9649 ? "0.='6.28# !-8946 ? -/0. -? -"0.5 7.69# &-9758 ? "1.6&9.09# "!9465 -? -"1.?'5.44# *(9375 > -"1.7"0.14$ !%358< -> -/0.=#0.06$ # 2356 > "0.= 0.62# #*305< -> -/0.<(0.04# ! 2958 -> -!0.<*0.21 +#2333 > ,0.<.0.14! !&2338 -> !6.2-0.12" % 2957 -> !6.>*0.13! .#3045 -> -!6.?#0.29# "(3065 -> !5.7-0.19 &&2865 > -!0.9.0.05" "&2959 -> -,0.3!0.06! -2554 -> !0.=#0.37! +$384: 9 -,0.<.7.06! '%8955 -9 -!1.<$7.89" ",8451 9 - 9.5 9.7!! #789: -9 11.?#8.6!! "$163? -9 -10.8/8.84) *9535 9 9.0>0.8%" &'092? 9 9.;%9.1(# .'1605 -9 -11.= 8.7%" !9939 9 9.<&6.4(" $ 060: -9 7.2&8.4"! &$0335 9 - 8.>&8.7!$ " 0812 -9 /9.<%8.62 '/1629 -9 -/7.8#8.05 ''7338 8 -/7.9$6.42 "$8454 -8 /7.5"6.9> &.114; 8 /8.9%6.15 %!8848 8 -/8.9&4.6: &,0033 8 /8.1!7.7? &&7145 -8 .8.4 4.74! -"7985 -8 -.9.>#6.38 /&744; -8 =2.1&8.80! &"095: -8 <8.;.5.49! /(8951 8 -=2.>/5.66! #%0560 -8 -141.2!5.46 / 0385 -8 -142.>/6.02! #$5850 8 -<41.9#3.95 #"756> ; -141.8%2.46! . 8580 -8 -40.8/1.73! '&552? 8 -45.5!2.08! '%742< -8 -44.<$2.54! !#5828 8 41.;'2.19! (6115 8 -42.8/2.39! %#6718 -8 44.9"4.09! '!0116 -8 -63.3&1.87! #722? -9 -63.5/0.95 )&6214 -9 -61.;%1.05! '4216 9 -72.>'1.8%( ,6525 9 72.2.2.1") #"8012 9 -71.=!0.8"& %"631> 9 -74.2.0.9%' )5610 9 -72.>'0.6&) ")6028 -6 -73.:$1.3&) !8090 6 73.3$2.4&& )/7519 -6 -&0.="1.7+ *861: -6 &0.3$3.7!' +$9018 6 -+0.=#2.5$' "/8922 -7 &0.<"0.4" & 462> -7 &0.3&1.1%( "%7804 -7 -&0.4.0.5#( %"692> -7 +0.=&1.0#( "*6216 > -&0.2.0.1&) &.3608 -> &0. &0.0#0.2$) !-312; > -&0.:.0.0%& "3808 -> %0.9/0.1)! !3379 > -%0.>#0.0($ &&271; -> %0.>.0.3 " ,348; -? %0.?#6.6$ '%580? -? %0.3&5.1) $%909: ? %0.6"5.1%! +8579 -? %0.7!5.7## +*8606 ? %0.8 6.8!# !(9788 ? %1.0#5.2%! , 7281 -? -%1.5"6.3$! #!8701 -? -%1.5 6.8 ! &*0203 -? %1.9"4.90) +759; ? -%1.?!4.7!# &8512 ? -%2.='4.2"! &%819< -? -%2.1&7.3#! *017= ? %1.0$6.0'" !+7971 -? -%1.9"6.5#! '!9689 < %1.8#5.4%" #!8993 -< -$9.?.5.19! $.802; -< $7.8 4.68! $"8834 -< $8.2.5.39 &*852? -< $9.9/6.33! !/9518 -< -$5.9.5.65 .'6738 < -$7.6%6.36 $'7520 < -$7.=$5.25 .922; < -$6.=%6.74! %+9534 < -$7.5"4.59 (.8825 -< $5.9.5.53! %752: -< $8.>/6.05 % 9524 -< -$1.>/4.09 &$7228 -= -$0.?&5.69 "'9732 = $0.2 6.65 &!7732 = $0.:/6.25 " 892; = -$0.3 5.61 *9733 -= -#0.:#9.80! ",983: -= -#0.7&6.35" !(7849 = #1.5!7.26" '#9941 -= -#1.0"5.93! #$022; -= #2.=.7.53! ,&8143 = -#1.?'8.62! !!9848 -= #0.7.9.25" "$1266 = -#0.>/8.88! &174? = -#0.:&7.47 +%0148 : #0.411.72" "&525? : .0.?40.64" )5545 -: .0.1=3.67! ,,6956 -: .0.238.53! !!7249 : -46.?42.95# '/404> -: -55.809.9?# ""8020 -: 55.341.89# '481> -: 54.=18.09" -$6026 -: 53.151.39" +&5937 -: 56.8=1.75# "$8818 : 56.8?7.34" (&7229 -: -"2.?21.04 $!733< -; -"3.<&0.34 !,4124 -; -"3.: 0.09 %"302? ; -"3.>.0.0: '#3315 ; -"2.5%0.29 # 3336 ; "1.9 0.03 &&3040 ; !2.>#0.19 #$4429 ; -!3.= 0.08 ''3740 -; -!1.5"0.18 ".3325 -8 !2.5$8.54 %%9335 -8 !2.1#5.22 $!9024 -8 !2.;"6.71 '$003= -8 -!2.:$7.0= " 252? 8 !2.4!5.72 "!1331 8 -21.7$6.80! '(2244 -8 -23.5"7.10! !&213< 8 -25.4&7.2>! ) 083? -9 -36.=$2.3&! /!5595 -9 33. -=6.2$0.62! # 4158 > -=7.=-0.09! !!2647 -> <7.:%0.15! )!2949 -> =0.6+0.17 ##2973 > <8.="0.21 &.386> -> <7.1.0.37# !#4086 ? -<40.2.8.78) "#965; ? -159.>#8.60( "&0921 -? -<65.120.47) #+2154 ? -161.461.2 ! $!1729 -> -63.;/8.40! %0825 -> 65.0$8.8>! " 712? -> -62.:/9.94! !#2126 -> -64.<.9.55! -1819 > 60.150.41! &0720 > 62.:.9.18 '*142> -> -63.6'8.4?! ,1519 > -62.5&9.48 ',032: -> -62.0/8.51! %102? = 74.4'1.4* #"4342 = &0.?#1.8*! !!5029 = -&0.0/1.6 ) &-582? = -&0.?%1.6') $%6236 = -&0.;/2.3#( '%6204 -= -&0.1#2.4%' +/7214 -= -+0.0&0.5%" "%4736 -= &0.1!1.7+! %,5638 = &0.  .  ..  i11729.plt  i11729.tex  i11729.fcf i11729(CoBr2).pdf  i11729.ps  i11729.ins  i11729.hkl  i11729.pdb  i11729.hgl  i11729.lst  i11729.rar  i11729.res  108342.abs  i11729.cif > i11729.pcfC(36)-C(37)-C(44)-C(47) -111.2(3) C(38)-C(37)-C(44)-C(47) 67.0(3) C(36)-C(37)-C(44)-C(45) 129.6(3) C(38)-C(37)-C(44)-C(45) -52.2(3) ________________________________________________________________ Symmetry transformations used to generate equivalent atoms: 210.680 M 271.240 230.640 L S 271.460 230.940 M 300.440 210.900 L S 300.600 211.180 M 271.620 231.280 L S 300.600 211.180 M 300.440 210.900 L 300.180 210.680 L 299.880 210.480 L 299.480 210.340 L S 304.140 212.300 M 302.860 212.080 L 301.640 211.680 L 300.580 211.140 L S 299.540 210.360 M 298.860 209.620 L 298.340 208.740 L 298.060 207.820 L 298.020 206.880 L 298.260 205.980 L 298.720 205.120 L 299.420 204.380 L 300.320 203.760 L 301.380 203.280 L 302.580 202.960 L 303.840 202.820 L 305.140 202.880 L 306.420 203.100 L 307.640 203.500 L 308.740 204.060 L 309.680 204.760 L 310.420 205.560 L 310.940 206.440 L 311.220 207.360 L 311.260 208.300 L 311.020 209.200 L 310.560 210.040 L 309.860 210.800 L 308.960 211.420 L 307.900 211.900 L 306.700 212.220 L 305.440 212.360 L 304.140 212.300 L S 308.780 211.520 M 309.500 211.020 L 310.020 210.380 L 310.340 209.640 L 310.440 208.820 L 310.300 207.960 L 309.960 207.080 L 309.420 206.200 L 308.680 205.400 L 307.800 204.680 L 306.780 204.060 L 305.700 203.580 L 304.560 203.260 L 303.440 203.100 L 302.360 203.120 L 301.360 203.300 L 300.500 203.660 L S 306.600 203.140 M 305.440 203.260 L 304.180 204.040 L 302.980 205.360 L 302.020 207.020 L 301.480 208.760 L 301.400 210.320 L 301.820 211.480 L 302.680 212.020 L S 298.020 206.880 M 298.120 207.320 L 298.480 207.780 L 299.060 208.220 L 299.880 208.640 L 300.860 209.000 L 301.980 209.340 L 303.220 209.580 L 304.500 209.760 L 305.800 209.860 L 307.060 209.880 L 308.200 209.800 L 309.220 209.620 L 310.060 209.380 L 310.700 209.080 L 311.100 208.700 L 311.260 208.300 L S 264.640 277.480 M 266.360 239.180 L S 265.960 239.300 M 264.280 277.680 L S 263.940 277.700 M 265.580 239.420 L S 265.200 239.500 M 263.600 277.680 L S 263.280 277.460 M 264.800 239.560 L S 263.280 277.460 M 263.600 277.680 L 263.940 277.700 L 264.280 277.680 L 264.640 277.480 L S 258.840 281.500 M 259.180 280.500 L 259.680 279.600 L 260.320 278.800 L 261.120 278.160 L 262.000 277.700 L 262.960 277.400 L 263.220 277.380 L S 264.700 277.420 M 264.920 277.440 L 265.860 277.760 L 266.700 278.260 L 267.440 278.940 L 268.040 279.760 L 268.460 280.680 L 268.700 281.660 L 268.760 282.700 L 268.620 283.740 L 268.300 284.720 L 267.800 285.620 L 267.140 286.420 L 266.360 287.060 L 265.460 287.520 L 264.520 287.820 L 263.540 287.900 L 262.560 287.780 L 261.620 287.460 L 260.780 286.960 L 260.040 286.280 L 259.440 285.480 L 259.020 284.540 L 258.760 283.560 L 258.700 282.520 L 258.840 281.500 L S 268.400 284.460 M 268.600 283.680 L 268.620 282.860 L 268.440 282.020 L 268.080 281.220 L 267.560 280.460 L 266.900 279.780 L 266.100 279.220 L 265.220 278.780 L 264.280 278.500 L 263.320 278.360 L 262.380 278.400 L 261.480 278.600 L 260.680 278.940 L 260.000 279.440 L 259.440 280.040 L 259.060 280.760 L S 265.260 277.540 M 265.040 277.880 L 264.640 278.940 L 264.100 280.580 L 263.500 282.500 L 262.940 284.460 L 262.500 286.120 L 262.240 287.260 L 262.220 287.680 L S 258.860 281.460 M 258.960 282.800 L 259.800 284.100 L 261.240 285.180 L 263.060 285.880 L 264.980 286.080 L 266.720 285.740 L 267.980 284.920 L 268.620 283.760 L S 308.560 489.380 M 325.580 505.960 L S 325.820 505.760 M 308.460 488.920 L S 308.560 488.680 M 326.080 505.560 L S 326.340 505.380 M 308.740 488.480 L S 308.980 488.360 M 326.640 505.220 L S 326.960 505.080 M 309.420 488.440 L 308.980 488.360 L 308.740 488.480 L 308.560 488.680 L 308.460 488.920 L 308.560 489.380 L S 302.340 485.060 M 302.780 484.120 L 303.360 483.300 L 304.080 482.580 L 304.880 482.040 L 305.760 481.660 L 306.680 481.480 L 307.600 481.500 L 308.460 481.720 L 309.260 482.120 L 309.980 482.700 L 310.540 483.440 L 310.980 484.300 L 311.220 485.240 L 311.320 486.240 L 311.220 487.260 L 310.940 488.240 L 310.640 488.900 L S 309.140 490.760 M 308.400 491.260 L 307.520 491.640 L 306.600 491.820 L 305.680 491.800 L 304.820 491.580 L 304.020 491.180 L 303.300 490.600 L 302.740 489.860 L 302.300 489.020 L 302.060 488.060 L 301.960 487.060 L 302.060 486.060 L 302.340 485.060 L S 305.180 491.700 M 306.540 491.620 L 307.920 490.800 L 308.720 489.800 L S 309.480 488.460 M 309.900 487.460 L 310.220 485.480 L 309.980 483.660 L 309.240 482.300 L 308.100 481.600 L S 309.240 482.120 M 308.080 481.780 L 306.680 482.200 L 305.280 483.280 L 304.100 484.900 L 303.300 486.760 L 303.000 488.620 L 303.260 490.160 L 304.040 491.180 L S 302.440 484.800 M 302.740 485.200 L 303.640 485.800 L 304.980 486.560 L 306.580 487.320 L 308.180 487.980 L 309.560 488.440 L 310.480 488.620 L 310.840 488.500 L S 407.220 535.100 M 381.820 532.720 L S 381.920 533.060 M 407.520 535.380 L S 407.560 535.640 M 382.000 533.380 L S 382.040 533.720 M 407.560 535.900 L S 407.460 536.140 M 382.040 534.040 L S 382.040 534.360 M 407.140 536.380 L 407.460 536.140 L 407.560 535.900 L 407.560 535.640 L 407.520 535.380 L 407.220 535.100 L S 415.400 534.900 M 456.180 519.920 L S 456.040 519.560 M 415.180 534.620 L S 415.060 534.300 M 455.900 519.220 L S 455.780 518.860 M 414.980 533.960 L S 415.000 533.580 M 455.680 518.480 L S 415.000 533.580 M 414.980 533.960 L 415.060 534.300 L 415.180 534.620 L 415.400 534.900 L S 405.680 534.120 M 405.980 533.420 L 406.540 532.540 L 407.260 531.800 L 408.100 531.220 L 409.040 530.820 L 410.020 530.620 L 411.020 530.640 L 411.980 530.860 L 412.900 531.260 L 413.700 531.860 L 414.400 532.620 L 414.920 533.520 L 414.980 533.640 L S 415.340 534.840 M 415.460 535.540 L 415.440 536.600 L 415.220 537.640 L 414.800 538.620 L 414.240 539.500 L 413.520 540.240 L 412.680 540.820 L 411.740 541.220 L 410.760 541.400 L 409.760 541.400 L 408.800 541.180 L 407.880 540.760 L 407.080 540.160 L 406.380 539.400 L 405.860 538.520 L 405.500 537.540 L 405.420 537.120 L S 410.380 530.600 M 411.620 530.940 L 412.680 532.060 L 413.380 533.760 L 413.640 535.820 L 413.400 537.900 L 412.700 539.700 L 411.640 540.940 L 410.400 541.420 L S 411.480 541.280 M 410.720 541.380 L 409.960 541.260 L 409.200 540.960 L 408.500 540.460 L 407.860 539.780 L 407.320 538.960 L 406.900 538.040 L 406.620 537.020 L 406.560 536.620 L S 406.540 534.660 M 406.660 533.920 L 406.960 533.000 L 407.400 532.200 L 407.940 531.540 L 408.600 531.040 L 409.300 530.740 L S 408.140 535.700 M 408.460 535.640 L 410.400 535.440 L 412.340 535.320 L 413.980 535.300 L 415.080 535.400 L 415.460 535.580 L S 296.260 408.120 M 230.020 400.020 L S 230.000 400.340 M 296.460 408.380 L S 296.440 408.640 M 229.960 400.680 L S 229.900 401.000 M 296.380 408.880 L S 296.260 409.100 M 229.840 401.340 L S 229.740 401.660 M 295.940 409.320 L 296.260 409.100 L 296.380 408.880 L 296.440 408.640 L 296.460 408.380 L 296.260 408.120 L S 305.080 408.540 M 372.840 388.600 L S 372.700 388.300 M 304.820 408.340 L S 304.680 408.120 M 372.580 388.000 L S 372.460 387.720 M 304.600 407.860 L S 304.540 407.620 M 372.360 387.400 L S 372.280 387.100 M 304.620 407.320 L 304.540 407.620 L 304.600 407.860 L 304.680 408.120 L 304.820 408.340 L 305.080 408.540 L S 300.120 413.840 M 305.520 481.760 L S 305.880 481.640 M 300.460 413.760 L S 300.820 413.720 M 306.240 481.560 L S 306.600 481.500 M 301.160 413.700 L S 301.520 413.700 M 306.960 481.480 L S 301.520 413.700 M 301.160 413.700 L 300.820 413.720 L 300.460 413.760 L 300.120 413.840 L 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410.320 L 296.540 411.500 L 298.080 412.320 L 299.980 412.680 L 301.960 412.520 L 303.700 411.840 L 304.960 410.780 L 305.520 409.480 L S 414.740 583.000 M 411.540 541.260 L S 411.180 541.360 M 414.400 583.200 L S 414.080 583.300 M 410.820 541.400 L S 410.440 541.420 M 413.740 583.380 L S 413.400 583.380 M 410.080 541.420 L S 413.400 583.380 M 413.740 583.380 L 414.080 583.300 L 414.400 583.200 L 414.740 583.000 L S 411.100 584.640 M 412.140 583.900 L 413.260 583.340 L S 414.800 582.940 M 415.640 582.860 L 416.780 582.940 L 417.820 583.260 L 418.740 583.780 L 419.500 584.500 L 420.080 585.360 L 420.420 586.360 L 420.560 587.460 L 420.440 588.600 L 420.120 589.740 L 419.560 590.840 L 418.820 591.860 L 417.900 592.760 L 416.860 593.500 L 415.720 594.060 L 414.540 594.400 L 413.360 594.540 L 412.220 594.440 L 411.180 594.140 L 410.240 593.620 L 409.480 592.900 L 408.920 592.020 L 408.560 591.020 L 408.440 589.940 L 408.540 588.800 L 408.880 587.660 L 409.440 586.560 L 410.180 585.540 L 411.100 584.640 L S 420.560 587.480 M 420.440 586.420 L 420.080 585.460 L 419.520 584.620 L 418.760 583.940 L 417.840 583.440 L 416.800 583.140 L 415.660 583.040 L 414.540 583.180 L S 413.640 583.420 M 413.300 583.520 L 412.160 584.060 L 411.120 584.780 L 410.200 585.660 L 409.440 586.640 L 408.900 587.720 L 408.560 588.820 L 408.440 589.920 L S 411.180 584.580 M 411.180 585.140 L 411.680 586.260 L 412.620 587.740 L 413.840 589.380 L 415.160 590.900 L 416.380 592.100 L 417.320 592.760 L 417.820 592.820 L S 409.580 592.980 M 409.860 593.040 L 410.320 592.900 L 410.940 592.620 L 411.700 592.200 L 412.580 591.620 L 413.520 590.940 L 414.500 590.180 L 415.480 589.340 L 416.420 588.500 L 417.300 587.660 L 418.060 586.860 L 418.680 586.120 L 419.140 585.500 L 419.420 584.980 L 419.520 584.620 L 419.420 584.400 L S 333.080 225.600 M 310.280 210.400 L S 310.000 210.660 M 333.200 226.060 L S 333.100 226.380 M 309.700 210.920 L S 309.380 211.180 M 332.940 226.640 L S 332.560 226.780 M 309.020 211.400 L S 332.560 226.780 M 332.940 226.640 L 333.100 226.380 L 333.200 226.060 L 333.080 225.600 L S 333.740 232.640 M 332.840 231.760 L 332.100 230.760 L 331.540 229.680 L 331.200 228.580 L 331.060 227.500 L 331.140 226.780 L S 332.420 224.340 M 332.720 224.060 L 333.600 223.600 L 334.620 223.340 L 335.720 223.280 L 336.860 223.460 L 338.000 223.840 L 339.100 224.420 L 340.120 225.160 L 341.020 226.060 L 341.760 227.060 L 342.320 228.120 L 342.660 229.220 L 342.800 230.320 L 342.700 231.340 L 342.380 232.300 L 341.840 233.100 L 341.140 233.760 L 340.260 234.220 L 339.240 234.480 L 338.140 234.520 L 337.000 234.340 L 335.860 233.960 L 334.760 233.400 L 333.740 232.640 L S 341.740 233.220 M 341.800 233.020 L 341.680 232.680 L 341.360 232.180 L 340.880 231.560 L 340.240 230.840 L 339.480 230.040 L 338.620 229.200 L 337.700 228.340 L 336.740 227.520 L 335.800 226.740 L 334.900 226.040 L 334.060 225.460 L 333.360 225.020 L 332.780 224.700 L 332.580 224.640 L S 339.020 224.360 M 338.120 223.920 L 337.180 223.680 L 336.240 223.620 L 335.320 223.780 L 334.460 224.140 L 333.700 224.680 L 333.060 225.380 L 333.000 225.460 L S 332.360 226.780 M 332.240 227.160 L 332.100 228.160 L 332.140 229.200 L 332.360 230.220 L 332.780 231.200 L 333.340 232.080 L 334.040 232.840 L 334.840 233.460 L S 333.080 232.040 M 334.380 232.780 L 336.060 232.940 L 337.880 232.500 L 339.540 231.500 L 340.820 230.100 L 341.500 228.520 L 341.480 227.000 L 340.780 225.780 L S 288.140 508.160 M 303.760 491.000 L S 303.460 490.740 M 287.880 507.980 L S 287.900 507.480 M 303.200 490.480 L S 302.960 490.180 M 287.920 506.980 L S 287.920 506.480 M 302.720 489.860 L S 287.880 508.220 M 288.140 508.160 L S 288.680 507.900 M 288.700 507.920 L 289.020 508.800 L 289.180 509.740 L 289.200 510.720 L 289.040 511.700 L 288.740 512.620 L S 287.780 512.080 M 287.980 511.600 L 288.260 509.660 L 288.100 508.180 L S 282.240 566.620 M 276.080 589.140 L S 276.380 589.180 M 282.580 566.300 L S 282.860 566.240 M 276.680 589.260 L S 276.980 589.340 M 283.100 566.280 L S 283.340 566.380 M 277.280 589.460 L S 277.560 589.580 M 283.500 566.760 L 283.340 566.380 L 283.100 566.280 L 282.860 566.240 L 282.580 566.300 L 282.240 566.620 L S 284.640 558.340 M 285.180 534.100 L S 284.840 533.460 M 284.300 558.320 L S 283.940 558.280 M 284.540 531.520 L S 284.180 531.580 M 283.600 558.240 L S 283.240 558.200 M 283.820 531.620 L S 283.240 558.200 M 283.600 558.240 L 283.940 558.280 L 284.300 558.320 L 284.640 558.340 L S 279.540 563.680 M 279.480 562.720 L 279.600 561.800 L 279.880 560.900 L 280.300 560.100 L 280.880 559.400 L 281.540 558.860 L 282.320 558.460 L 283.140 558.240 L 283.480 558.240 L S 284.740 558.360 M 284.840 558.380 L 285.640 558.700 L 286.380 559.220 L 287.020 559.860 L 287.540 560.640 L 287.920 561.500 L 288.140 562.440 L 288.200 563.380 L 288.080 564.320 L 287.800 565.200 L 287.380 566.020 L 286.800 566.700 L 286.140 567.260 L 285.360 567.640 L 284.540 567.860 L 283.680 567.900 L S 281.780 567.240 M 281.300 566.900 L 280.660 566.240 L 280.140 565.480 L 279.760 564.600 L 279.540 563.680 L S 285.980 567.340 M 287.000 566.320 L 287.560 564.800 L 287.520 563.020 L 286.940 561.240 L 285.880 559.740 L 284.520 558.740 L 283.040 558.400 L 281.700 558.760 L S 282.560 558.380 M 281.780 559.080 L 281.300 560.360 L 281.220 562.080 L 281.520 563.940 L 282.180 565.660 L 282.560 566.200 L S 283.580 567.320 M 284.140 567.700 L 285.120 567.720 L S 279.740 564.580 M 280.100 564.680 L 281.020 564.540 L 282.380 564.180 L 283.960 563.640 L 285.500 563.000 L 286.820 562.380 L 287.660 561.860 L 287.940 561.540 L S 293.520 298.900 M 268.420 284.400 L S 268.280 284.760 M 293.680 299.360 L S 293.540 299.640 M 268.120 285.120 L S 267.920 285.440 M 293.280 299.860 L S 292.720 299.900 M 267.700 285.760 L S 292.720 299.900 M 293.280 299.860 L 293.540 299.640 L 293.680 299.360 L 293.520 298.900 L S 295.220 296.980 M 296.200 296.740 L 297.200 296.700 L 298.180 296.820 L 299.120 297.140 L 299.940 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253.500 409.780 L S 253.740 409.560 M 267.540 432.160 L S 267.860 431.980 M 254.040 409.460 L S 254.520 409.660 M 268.180 431.840 L S 254.520 409.660 M 254.040 409.460 L 253.740 409.560 L 253.500 409.780 L 253.440 410.280 L S 254.160 399.360 M 261.640 363.260 L S 261.300 363.200 M 253.840 399.320 L S 253.540 399.280 M 260.960 363.120 L S 260.640 362.980 M 253.220 399.240 L S 252.900 399.200 M 260.320 362.820 L S 255.960 408.280 M 255.880 408.460 L 255.360 409.280 L 254.820 409.880 L S 253.540 410.840 M 253.080 411.080 L 252.220 411.360 L 251.320 411.480 L 250.460 411.400 L 249.660 411.160 L 248.940 410.740 L 248.360 410.160 L 247.900 409.440 L 247.600 408.640 L 247.480 407.760 L 247.500 407.320 L S 249.200 410.900 M 250.580 411.340 L 252.160 411.080 L 253.460 410.320 L S 254.300 409.500 M 255.020 408.700 L 255.260 408.200 L S 248.060 407.380 M 247.840 407.640 L 247.580 408.520 L S 250.800 407.700 M 251.540 409.100 L 252.360 410.200 L 253.140 410.780 L 253.520 410.760 L S 210.440 296.820 M 209.460 296.360 L 208.580 295.740 L 207.840 295.000 L 207.260 294.120 L 206.860 293.180 L 206.660 292.200 L 206.680 291.200 L 206.920 290.240 L 207.340 289.360 L 207.960 288.580 L 208.720 287.940 L 209.620 287.460 L 210.620 287.140 L 211.680 287.040 L 212.740 287.100 L 213.800 287.380 L 214.780 287.840 L 215.660 288.440 L 216.400 289.200 L 216.980 290.060 L 217.360 291.020 L 217.560 292.000 L 217.540 292.980 L 217.300 293.940 L 216.880 294.820 L 216.280 295.600 L 215.500 296.260 L 214.600 296.740 L 213.600 297.040 L 212.560 297.160 L 211.480 297.080 L 210.440 296.820 L S 214.100 296.920 M 214.860 296.560 L 215.540 296.040 L 216.080 295.380 L 216.460 294.580 L 216.680 293.680 L 216.720 292.720 L 216.580 291.740 L 216.280 290.780 L 215.820 289.860 L 215.200 289.040 L 214.480 288.320 L 213.660 287.760 L 212.780 287.360 L 211.880 287.140 L 210.980 287.100 L 210.140 287.280 L S 215.220 288.120 M 214.360 287.960 L 213.140 288.420 L 211.780 289.460 L 210.460 290.880 L 209.400 292.500 L 208.760 294.060 L 208.620 295.300 L 209.000 296.080 L S 207.140 289.740 M 207.100 290.620 L 207.820 291.740 L 209.200 292.900 L 211.020 293.940 L 213.000 294.720 L 214.860 295.080 L 216.280 294.980 L 217.080 294.460 L S 237.880 495.460 M 258.380 484.140 L S 258.180 483.840 M 237.360 495.400 L S 237.100 495.220 M 258.020 483.520 L S 257.860 483.180 M 236.940 494.980 L S 237.020 494.600 M 257.760 482.840 L S 237.020 494.600 M 236.940 494.980 L 237.100 495.220 L 237.360 495.400 L 237.880 495.460 L S 233.860 501.380 M 232.840 501.180 L 231.900 500.800 L 231.040 500.280 L 230.300 499.620 L 229.720 498.840 L 229.340 498.000 L 229.120 497.100 L 229.120 496.180 L 229.320 495.300 L 229.720 494.460 L 230.280 493.720 L 231.020 493.080 L 231.860 492.600 L 232.820 492.260 L 233.820 492.120 L 234.860 492.140 L 235.880 492.340 L 236.820 492.700 L 237.680 493.220 L 237.780 493.320 L S 239.300 495.320 M 239.380 495.520 L 239.580 496.420 L 239.580 497.320 L 239.400 498.220 L 239.000 499.040 L 238.420 499.800 L 237.700 500.420 L 236.840 500.920 L 235.900 501.240 L 234.880 501.400 L 233.860 501.380 L S 236.160 501.160 M 236.940 500.580 L 237.300 499.420 L 237.240 497.840 L 236.720 496.120 L 236.460 495.600 L S 236.420 495.560 M 235.860 494.480 L 234.760 493.180 L 233.600 492.440 L 232.540 492.340 L S 237.780 493.300 M 236.480 492.760 L 234.880 492.820 L 233.200 493.500 L 231.680 494.660 L 230.580 496.140 L 230.060 497.720 L 230.180 499.140 L 230.940 500.220 L S 229.100 496.600 M 229.520 497.620 L 230.680 498.520 L 232.400 499.140 L 234.420 499.420 L 236.440 499.280 L 238.120 498.760 L 239.240 497.920 L 239.620 496.920 L S 371.120 335.300 M 372.560 296.120 L S 372.200 296.140 M 370.800 335.520 L S 370.480 335.620 M 371.860 296.120 L S 371.500 296.080 M 370.180 335.660 L S 369.880 335.560 M 371.160 296.020 L S 369.880 335.560 M 370.180 335.660 L 370.480 335.620 L 370.800 335.520 L 371.120 335.300 L S 365.560 338.060 M 366.140 337.060 L 366.880 336.200 L 367.760 335.480 L 368.740 334.960 L 368.980 334.880 L S 371.700 334.640 M 371.860 334.660 L 372.840 335.000 L 373.720 335.540 L 374.480 336.280 L 375.060 337.160 L 375.460 338.160 L 375.680 339.240 L 375.680 340.360 L 375.480 341.480 L 375.080 342.560 L 374.500 343.560 L 373.760 344.420 L 372.880 345.140 L 371.920 345.660 L 370.880 345.980 L 369.820 346.080 L 368.780 345.960 L 367.820 345.620 L 366.940 345.080 L 366.180 344.360 L 365.600 343.480 L 365.180 342.480 L 364.980 341.380 L 364.960 340.260 L 365.160 339.140 L 365.560 338.060 L S 374.000 344.180 M 373.440 344.100 L 372.400 343.440 L 371.060 342.300 L 369.600 340.860 L 368.240 339.340 L 367.220 337.960 L 366.660 336.940 L 366.660 336.440 L S 365.960 344.080 M 365.640 343.460 L 365.500 342.700 L 365.540 341.880 L 365.760 340.980 L 366.160 340.060 L 366.720 339.140 L 367.420 338.280 L 368.240 337.500 L 369.140 336.820 L 370.060 336.260 L 371.020 335.880 L 371.940 335.660 L 372.800 335.620 L 373.560 335.760 L 374.200 336.080 L 374.680 336.540 L S 373.660 335.500 M 374.200 336.080 L 374.580 336.800 L 374.800 337.680 L 374.860 338.640 L 374.740 339.680 L 374.440 340.740 L 374.000 341.780 L 373.400 342.760 L 372.700 343.660 L 371.900 344.420 L 371.040 345.020 L 370.140 345.440 L 369.260 345.680 L 368.420 345.700 L 367.660 345.500 L 367.000 345.120 L S 245.040 327.600 M 259.200 353.960 L S 259.440 353.640 M 245.180 327.200 L S 245.420 327.020 M 259.700 353.360 L S 259.980 353.100 M 245.720 326.900 L S 246.120 327.000 M 260.260 352.880 L S 246.120 327.000 M 245.720 326.900 L 245.420 327.020 L 245.180 327.200 L 245.040 327.600 L S 240.920 320.240 M 216.420 295.440 L S 216.180 295.700 M 240.800 320.560 L S 240.580 320.780 M 215.920 295.940 L S 215.640 296.160 M 240.300 320.960 L S 239.920 321.020 M 215.360 296.360 L S 239.920 321.020 M 240.300 320.960 L 240.580 320.780 L 240.800 320.560 L 240.920 320.240 L S 241.340 327.380 M 240.600 326.740 L 240.000 325.980 L 239.540 325.160 L 239.240 324.300 L 239.120 323.420 L 239.180 322.560 L 239.420 321.780 L 239.820 321.060 L 239.880 321.020 L S 240.920 320.140 M 241.080 320.020 L 241.880 319.720 L 242.760 319.600 L 243.680 319.640 L 244.600 319.860 L 245.480 320.220 L 246.320 320.740 L 247.040 321.400 L 247.660 322.160 L 248.120 322.980 L 248.420 323.840 L 248.540 324.720 L 248.480 325.560 L 248.240 326.360 L 247.820 327.060 L 247.260 327.660 L 247.240 327.680 L S 245.020 328.520 M 244.900 328.540 L 243.980 328.500 L 243.060 328.280 L 242.160 327.900 L 241.340 327.380 L S 242.120 327.880 M 243.080 328.060 L 244.140 327.640 L 245.080 326.780 L S 245.280 326.520 M 246.000 325.320 L 246.480 323.760 L 246.560 322.260 L 246.240 321.020 L 245.540 320.260 L S 248.480 324.240 M 248.000 323.100 L 246.880 322.120 L 245.300 321.440 L 243.500 321.160 L 241.740 321.320 L 240.300 321.880 L 239.400 322.800 L 239.160 323.900 L S 240.100 321.040 M 240.000 321.200 L 240.080 322.440 L 240.740 323.920 L 241.860 325.440 L 243.280 326.740 L 244.780 327.640 L 245.040 327.700 L S 366.680 265.200 M 370.320 285.280 L S 370.660 285.160 M 366.900 264.860 L S 367.160 264.860 M 371.000 285.080 L S 371.360 285.020 M 367.460 264.980 L S 367.840 265.460 M 371.720 285.000 L S 367.840 265.460 M 367.460 264.980 L 367.160 264.860 L 366.900 264.860 L 366.680 265.200 L S 360.540 261.220 M 360.780 259.920 L 361.240 258.700 L 361.900 257.580 L 362.760 256.640 L 363.740 255.900 L 364.840 255.380 L 366.020 255.100 L 367.200 255.080 L 368.380 255.320 L 369.460 255.800 L 370.460 256.520 L 371.300 257.440 L 371.940 258.520 L 372.400 259.740 L 372.620 261.020 L 372.620 262.340 L 372.380 263.640 L 371.920 264.860 L 371.260 265.980 L 370.400 266.920 L 369.420 267.660 L 369.100 267.820 L S 365.920 268.480 M 364.800 268.240 L 363.700 267.760 L 362.700 267.040 L 361.880 266.120 L 361.220 265.040 L 360.760 263.820 L 360.540 262.540 L 360.540 261.220 L S 369.060 267.720 M 369.800 267.120 L 370.560 266.240 L 371.160 265.160 L 371.580 263.980 L 371.820 262.700 L 371.840 261.380 L 371.680 260.080 L 371.320 258.840 L 370.760 257.720 L 370.060 256.760 L 369.220 255.980 L 368.260 255.440 L 367.260 255.120 L 366.220 255.080 L S 370.560 256.620 M 370.180 256.380 L 369.640 256.340 L 369.000 256.520 L 368.260 256.880 L 367.460 257.460 L 366.620 258.180 L 365.800 259.040 L 364.980 260.020 L 364.240 261.060 L 363.580 262.120 L 363.040 263.180 L 362.640 264.180 L 362.380 265.100 L 362.300 265.880 L 362.360 266.500 L 362.600 266.940 L S 361.460 258.280 M 361.340 258.700 L 361.420 259.240 L 361.700 259.880 L 362.160 260.600 L 362.800 261.360 L 363.580 262.120 L 364.480 262.900 L 365.460 263.620 L 366.480 264.260 L 366.840 264.460 L S 367.480 264.800 M 367.500 264.820 L 368.500 265.260 L 369.400 265.560 L 370.220 265.720 L 370.880 265.720 L 371.380 265.580 L 371.700 265.280 L S 198.420 265.440 M 209.160 287.680 L S 209.480 287.520 M 198.580 265.080 L S 198.840 264.900 M 209.820 287.380 L S 210.140 287.260 M 199.120 264.800 L S 199.480 264.860 M 210.500 287.180 L S 199.480 264.860 M 199.120 264.800 L 198.840 264.900 L 198.580 265.080 L 198.420 265.440 L S 196.160 256.900 M 197.320 256.740 L 198.480 256.760 L 199.580 256.960 L 200.580 257.320 L 201.460 257.860 L 202.180 258.540 L 202.700 259.320 L 203.020 260.200 L 203.100 261.120 L 202.960 262.040 L 202.580 262.960 L 202.000 263.820 L 201.240 264.580 L 200.320 265.220 L 200.280 265.240 L S 198.340 266.020 M 198.160 266.060 L 197.000 266.220 L 195.860 266.200 L 194.740 266.000 L 193.740 265.620 L 192.860 265.080 L 192.140 264.420 L 191.620 263.620 L 191.320 262.760 L 191.220 261.840 L 191.380 260.900 L 191.740 260.000 L 192.320 259.140 L 193.080 258.380 L 194.000 257.740 L 195.040 257.240 L 196.160 256.900 L S 200.040 265.140 M 200.580 264.600 L 201.060 263.860 L 201.400 263.040 L 201.560 262.160 L 201.560 261.240 L 201.400 260.340 L 201.060 259.480 L 200.580 258.700 L 199.980 258.020 L 199.260 257.480 L 198.460 257.080 L 197.600 256.860 L 196.740 256.820 L 195.880 256.960 L S 196.700 256.800 M 195.200 257.340 L 194.000 258.520 L 193.260 260.160 L 193.140 261.980 L 193.620 263.740 L 194.640 265.140 L 196.040 266.000 L 197.620 266.160 L S 191.300 262.640 M 191.840 262.620 L 193.200 262.440 L 195.160 262.100 L 197.440 261.660 L 199.660 261.200 L 201.500 260.780 L 202.680 260.460 L 203.040 260.300 L S 228.720 420.540 M 248.080 409.760 L S 247.900 409.460 M 228.300 420.440 L S 228.180 420.180 M 247.760 409.120 L S 247.640 408.780 M 228.180 419.860 L S 228.440 419.360 M 247.560 408.420 L S 228.440 419.360 M 228.180 419.860 L 228.180 420.180 L 228.300 420.440 L 228.720 420.540 L S 223.360 417.120 M 224.360 416.720 L 225.420 416.520 L 226.480 416.500 L 227.500 416.680 L 228.460 417.060 L 229.320 417.600 L 229.660 417.940 L S 230.940 420.360 M 231.040 421.060 L 230.980 422.060 L 230.720 423.060 L 230.240 423.980 L 229.600 424.840 L 228.800 425.560 L 227.880 426.120 L 226.880 426.520 L 225.820 426.740 L 224.760 426.740 L 223.740 426.560 L 222.780 426.180 L 221.920 425.640 L 221.220 424.940 L 220.680 424.100 L 220.340 423.180 L 220.200 422.200 L 220.260 421.180 L 220.540 420.200 L 221.000 419.260 L 221.640 418.420 L 222.440 417.700 L 223.360 417.120 L S 227.740 426.200 M 227.600 425.760 L 227.140 424.700 L 226.460 423.160 L 225.640 421.400 L 224.840 419.660 L 224.140 418.240 L 223.660 417.320 L 223.500 417.060 L S 229.620 417.980 M 229.160 417.600 L 228.300 417.180 L 227.360 416.940 L 226.340 416.860 L 225.300 416.980 L 224.260 417.280 L 223.280 417.740 L 222.400 418.340 L 221.620 419.080 L 221.020 419.920 L 220.580 420.820 L 220.340 421.740 L 220.300 422.680 L 220.460 423.560 L 220.840 424.360 L S 220.620 423.980 M 221.400 424.540 L 222.820 424.660 L 224.660 424.320 L 226.640 423.580 L 228.480 422.520 L 229.880 421.340 L 230.500 420.400 L S 218.760 470.600 M 231.320 492.880 L S 231.640 492.700 M 218.740 470.020 L S 218.900 469.720 M 231.960 492.560 L S 232.280 492.420 M 219.140 469.540 L S 219.540 469.680 M 232.640 492.320 L S 219.540 469.680 M 219.140 469.540 L 218.900 469.720 L 218.740 470.020 L 218.760 470.600 L S 218.420 462.220 M 225.300 426.760 L S 224.960 426.760 M 218.100 462.140 L S 217.800 462.040 M 224.640 426.740 L S 224.300 426.680 M 217.500 461.920 L S 217.200 461.780 M 223.980 426.620 L S 217.200 461.780 M 217.500 461.920 L 217.800 462.040 L 218.100 462.140 L 218.420 462.220 L S 213.100 469.200 M 212.540 468.300 L 212.160 467.320 L 211.960 466.300 L 211.960 465.280 L 212.140 464.320 L 212.500 463.420 L 213.040 462.620 L 213.740 461.980 L 214.560 461.500 L 215.460 461.220 L 216.060 461.160 L S 219.860 462.460 M 220.120 462.660 L 220.840 463.460 L 221.380 464.360 L 221.780 465.340 L 221.980 466.360 L 221.980 467.380 L 221.800 468.360 L 221.440 469.240 L 220.900 470.040 L 220.500 470.400 L S 218.900 471.320 M 218.480 471.440 L 217.500 471.540 L 216.520 471.440 L 215.560 471.140 L 214.640 470.640 L 213.800 470.000 L 213.100 469.200 L S 216.460 471.420 M 216.940 471.180 L 217.420 470.200 L 217.820 468.620 L 218.100 466.700 L 218.200 464.720 L 218.120 463.000 L 217.940 462.140 L S 222.000 466.720 M 221.520 465.820 L 220.360 465.000 L 218.680 464.380 L 216.740 464.040 L 214.820 464.080 L 213.240 464.440 L 212.240 465.100 L 211.940 465.940 L S 212.620 463.220 M 212.260 463.980 L 212.100 464.840 L 212.120 465.760 L 212.320 466.700 L 212.700 467.620 L 213.260 468.500 L 213.940 469.280 L 214.740 469.960 L 215.640 470.500 L 216.580 470.880 L 217.540 471.080 L 218.480 471.100 L 218.840 471.040 L S 220.460 470.360 M 220.800 470.100 L 221.320 469.440 L S 256.540 323.480 M 248.280 323.380 L S 248.380 323.720 M 256.920 323.760 L S 256.940 324.040 M 248.460 324.060 L S 248.500 324.400 M 256.820 324.320 L S 256.320 324.600 M 248.540 324.740 L S 256.320 324.600 M 256.820 324.320 L 256.940 324.040 L 256.920 323.760 L 256.540 323.480 L S 253.820 321.400 M 254.480 320.520 L 255.260 319.760 L 256.160 319.180 L 257.140 318.780 L 258.180 318.600 L 259.200 318.600 L 260.180 318.820 L 261.080 319.260 L 261.880 319.860 L 262.540 320.620 L 263.040 321.520 L 263.340 322.520 L 263.440 323.560 L 263.360 324.640 L 263.060 325.680 L 262.580 326.680 L 261.940 327.560 L 261.140 328.300 L 260.240 328.880 L 259.260 329.280 L 258.240 329.480 L 257.220 329.460 L 256.240 329.240 L 255.320 328.820 L 254.520 328.220 L 253.860 327.460 L 253.380 326.560 L 253.100 325.660 L S 253.380 322.300 M 253.820 321.400 L S 253.820 321.420 M 254.720 320.620 L 256.160 320.360 L 257.900 320.640 L 259.680 321.440 L 261.260 322.640 L 262.360 324.060 L 262.820 325.460 L 262.600 326.660 L 262.020 327.400 L 261.320 328.000 L 260.480 328.460 L 259.560 328.740 L 258.600 328.840 L 257.620 328.760 L 256.660 328.500 L 255.740 328.080 L 254.940 327.480 L 254.260 326.760 L 253.720 325.940 L 253.560 325.520 L S 253.420 322.320 M 253.420 322.260 L 253.820 321.420 L S 255.340 328.840 M 255.500 328.500 L 256.080 327.500 L 256.980 325.960 L 258.080 324.120 L 259.180 322.280 L 260.140 320.720 L 260.800 319.640 L 261.080 319.240 L S 212.220 262.440 M 203.080 261.400 L S 203.040 261.660 M 212.440 262.540 L S 212.260 262.600 M 202.980 261.920 L S 202.920 262.160 M 211.900 262.660 L S 211.100 262.680 M 202.840 262.400 L S 211.100 262.680 M 211.900 262.660 L 212.260 262.600 L 212.440 262.540 L 212.220 262.440 L S 212.520 267.200 M 211.340 266.720 L 210.280 266.080 L 209.340 265.320 L 208.600 264.460 L 208.060 263.520 L 207.780 262.640 L S 207.680 261.560 M 207.840 260.700 L 208.260 259.860 L 208.880 259.140 L 209.700 258.560 L 210.700 258.140 L 211.800 257.900 L 213.000 257.820 L 214.240 257.960 L 215.480 258.260 L 216.640 258.760 L 217.720 259.380 L 218.640 260.160 L 219.400 261.020 L 219.940 261.940 L 220.240 262.900 L 220.320 263.860 L 220.160 264.780 L 219.740 265.600 L 219.120 266.320 L 218.300 266.920 L 217.300 267.340 L 216.180 267.580 L 214.980 267.640 L 213.740 267.520 L 212.520 267.200 L S 212.340 267.140 M 213.460 267.200 L 214.680 266.580 L 215.780 265.360 L 216.600 263.760 L 217.040 262.000 L 217.020 260.340 L 216.520 259.060 L 215.660 258.340 L S 218.080 259.660 M 217.160 259.060 L 216.140 258.620 L 215.020 258.320 L 213.860 258.200 L 212.700 2749 before cycle 4 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 0.007 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.001 Maximum = -0.011 for U33 C12 Max. shift = 0.000 A for H14A Max. dU = 0.000 for C12 Least-squares cycle 5 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 5 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 -0.002 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.002 for OSF Max. shift = 0.000 A for H8C Max. dU = 0.000 for C24 Least-squares cycle 6 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 6 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 -0.001 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Br2 Max. shift = 0.000 A for H9B Max. dU = 0.000 for N2 Least-squares cycle 7 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 7 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 0.000 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Br2 Max. shift = 0.000 A for H10B Max. dU = 0.000 for C22 Least-squares cycle 8 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 8 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 0.001 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Br2 Max. shift = 0.000 A for H8C Max. dU = 0.000 for C20 Least-squares cycle 9 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 9 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 0.000 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Br2 Max. shift = 0.000 A for H9C Max. dU = 0.000 for C12 Least-squares cycle 10 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 10 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 -0.001 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.001 for OSF Max. shift = 0.000 A for H10A Max. dU = 0.000 for C24 Least-squares cycle 11 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 11 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 0.001 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Br2 Max. shift = 0.000 A for H10B Max. dU = 0.000 for C2 Least-squares cycle 12 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 12 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 0.000 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Br2 Max. shift = 0.000 A for H10B Max. dU = 0.000 for C25 Least-squares cycle 13 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 13 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 0.000 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Br2 Max. shift = 0.000 A for H43B Max. dU = 0.000 for C41 Least-squares cycle 14 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 14 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 0.001 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for OSF Max. shift = 0.000 A for H9C Max. dU = 0.000 for C34 Least-squares cycle 15 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 15 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 -0.001 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Br2 Max. shift = 0.000 A for H9B Max. dU = 0.000 for C17 Least-squares cycle 16 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 16 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 -0.002 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.002 for OSF Max. shift = 0.000 A for H43A Max. dU = 0.000 for C17 Least-squares cycle 17 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 17 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 0.001 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Br2 Max. shift = 0.000 A for H41B Max. dU = 0.000 for C17 Least-squares cycle 18 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 18 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 0.001 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for OSF Max. shift = 0.000 A for H9C Max. dU = 0.000 for C13 Least-squares cycle 19 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 19 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 0.000 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Br2 Max. shift = 0.000 A for H12C Max. dU = 0.000 for C29 Least-squares cycle 20 Maximum vector length = 511 Memory required = 7083 / 647587 wR2 = 0.0749 before cycle 20 for 9327 data and 491 / 491 parameters GooF = S = 1.056; Restrained GooF = 1.056 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0300 * P )^2 + 1.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.08044 0.00006 0.000 OSF 2 0.97920 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Br2 Max. shift = 0.000 A for H9B Max. dU = 0.000 for C46 No correlation matrix elements larger than 0.500 Idealized hydrogen atom generation before cycle 21 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2A 1.1207 0.0827 0.3211 43 0.950 0.000 C2 C3 C1 H3A 0.9542 0.0705 0.3792 43 0.950 0.000 C3 C2 C4 H5A 0.6975 0.0422 0.2385 43 0.950 0.000 C5 C6 C4 H8A 1.0822 0.0317 0.1320 137 0.980 0.000 C8 C7 H8A H8B 1.1970 0.0923 0.1293 137 0.980 0.000 C8 C7 H8A H8C 1.0486 0.1191 0.1336 137 0.980 0.000 C8 C7 H8A H9A 1.2247 0.1570 0.2713 137 0.980 0.000 C9 C7 H9A H9B 1.1428 0.1963 0.2173 137 0.980 0.000 C9 C7 H9A H9C 1.2852 0.1617 0.2109 137 0.980 0.000 C9 C7 H9A H10A 1.2604 0.0173 0.2709 137 0.980 0.000 C10 C7 H10A H10B 1.3151 0.0209 0.2092 137 0.980 0.000 C10 C7 H10A H10C 1.1932 -0.0323 0.2189 137 0.980 0.000 C10 C7 H10A H12A 0.8010 0.0241 0.4293 137 0.980 0.000 C12 C11 H12A H12B 0.6525 0.0484 0.4364 137 0.980 0.000 C12 C11 H12A H12C 0.7568 0.1094 0.4195 137 0.980 0.000 C12 C11 H12A H13A 0.6196 -0.0511 0.3039 137 0.980 0.000 C13 C11 H13A H13B 0.5736 -0.0500 0.3673 137 0.980 0.000 C13 C11 H13A H13C 0.7216 -0.0731 0.3580 137 0.980 0.000 C13 C11 H13A H14A 0.5509 0.0830 0.2886 137 0.980 0.000 C14 C11 H14A H14B 0.5989 0.1439 0.3364 137 0.980 0.000 C14 C11 H14A H14C 0.4981 0.0795 0.3507 137 0.980 0.000 C14 C11 H14A H16A 0.7536 -0.0933 0.2216 43 0.950 0.000 C16 C17 C21 H17A 0.8333 -0.2046 0.2638 43 0.950 0.000 C17 C18 C16 H18A 1.0174 -0.2624 0.2321 43 0.950 0.000 C18 C17 C19 H19A 1.1151 -0.2122 0.1548 43 0.950 0.000 C19 C18 C20 H20A 1.0305 -0.1032 0.1101 43 0.950 0.000 C20 C19 C21 H23A 0.7878 -0.1251 0.0538 43 0.950 0.000 C23 C22 C24 H24A 0.6755 -0.1116 -0.0386 43 0.950 0.000 C24 C25 C23 H25A 0.6010 0.0067 -0.0703 43 0.950 0.000 C25 C24 C26 H28A 0.7091 0.1053 -0.1109 43 0.950 0.000 C28 C29 C33 H29A 0.6311 0.1437 -0.2036 43 0.950 0.000 C29 C30 C28 H30A 0.4498 0.2241 -0.2179 43 0.950 0.000 C30 C31 C29 H31A 0.3433 0.2625 -0.1391 43 0.950 0.000 C31 C32 C30 H32A 0.4221 0.2259 -0.0467 43 0.950 0.000 C32 C31 C33 H35A 0.6489 0.4307 -0.0122 43 0.950 0.000 C35 C36 C34 H36A 0.4597 0.4500 0.0311 43 0.950 0.000 C36 C37 C35 H38A 0.4661 0.2342 0.0790 43 0.950 0.000 C38 C39 C37 H41A 0.8326 0.2043 -0.0383 137 0.980 0.000 C41 C40 H41A H41B 0.8966 0.2299 0.0240 137 0.980 0.000 C41 C40 H41A H41C 0.9685 0.2498 -0.0317 137 0.980 0.000 C41 C40 H41A H42A 0.7399 0.3860 -0.0919 137 0.980 0.000 C42 C40 H42A H42B 0.7112 0.2993 -0.1049 137 0.980 0.000 C42 C40 H42A H42C 0.8571 0.3319 -0.1062 137 0.980 0.000 C42 C40 H42A H43A 0.8575 0.4268 0.0003 137 0.980 0.000 C43 C40 H43A H43B 0.9819 0.3779 -0.0133 137 0.980 0.000 C43 C40 H43A H43C 0.9193 0.3666 0.0461 137 0.980 0.000 C43 C40 H43A H45A 0.2528 0.2440 0.0836 137 0.980 0.000 C45 C44 H45A H45B 0.1933 0.2975 0.0324 137 0.980 0.000 C45 C44 H45A H45C 0.1373 0.3015 0.0938 137 0.980 0.000 C45 C44 H45A H46A 0.2304 0.4380 0.0426 137 0.980 0.000 C46 C44 H46A H46B 0.3199 0.4693 0.0977 137 0.980 0.000 C46 C44 H46A H46C 0.1781 0.4340 0.1048 137 0.980 0.000 C46 C44 H46A H47A 0.4016 0.2940 0.1647 137 0.980 0.000 C47 C44 H47A H47B 0.2838 0.3477 0.1792 137 0.980 0.000 C47 C44 H47A H47C 0.4254 0.3823 0.1710 137 0.980 0.000 C47 C44 H47A i11729 in P2(1)/n ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Co 0.73284 0.13822 0.11456 1.00000 0.01428 0.01218 0.01043 -0.00054 0.00170 0.00081 0.01227 0.00057 0.00003 0.00002 0.00001 0.00000 0.00018 0.00017 0.00017 0.00014 0.00013 0.00014 0.00008 Br1 0.85448 0.24398 0.15321 1.00000 0.02342 0.01529 0.01850 -0.00244 -0.00124 -0.00255 0.01931 0.000(0.25) C20 - C19 C21 - Distance Angles C20 1.3863 (0.0035) C16 1.3880 (0.0035) 118.91 (0.23) C15 1.4782 (0.0033) 120.07 (0.22) 121.02 (0.22) C21 - C20 C16 C22 - Distance Angles N2 1.3402 (0.0029) C23 1.3817 (0.0033) 121.18 (0.22) C15 1.4997 (0.0032) 113.77 (0.20) 124.92 (0.22) C22 - N2 C23 C23 - Distance Angles C22 1.3817 (0.0033) C24 1.3877 (0.0033) 118.43 (0.23) C23 - C22 C24 - Distance Angles C25 1.3835 (0.0034) C23 1.3877 (0.0033) 119.94 (0.23) C24 - C25 C25 - Distance Angles C24 1.3835 (0.0034) C26 1.3854 (0.0033) 118.85 (0.22) C25 - C24 C26 - Distance Angles N2 1.3408 (0.0029) C25 1.3854 (0.0033) 120.63 (0.21) C27 1.4962 (0.0032) 113.04 (0.20) 126.23 (0.21) C26 - N2 C25 C27 - Distance Angles N3 1.2853 (0.0029) C33 1.4873 (0.0032) 126.10 (0.22) C26 1.4962 (0.0032) 113.97 (0.21) 119.89 (0.21) C27 - N3 C33 C28 - Distance Angles C29 1.3891 (0.0035) C33 1.3922 (0.0035) 120.85 (0.24) C28 - C29 C29 - Distance Angles C30 1.3850 (0.0037) C28 1.3891 (0.0035) 120.20 (0.26) C29 - C30 C30 - Distance Angles C31 1.3850 (0.0037) C29 1.3850 (0.0037) 119.35 (0.24) C30 - C31 C31 - Distance Angles C32 1.3791 (0.0034) C30 1.3850 (0.0037) 120.58 (0.25) C31 - C32 C32 - Distance Angles C31 1.3791 (0.0034) C33 1.3979 (0.0033) 120.80 (0.25) C32 - C31 C33 - Distance Angles C28 1.3922 (0.0035) C32 1.3979 (0.0033) 118.21 (0.23) C27 1.4873 (0.0032) 119.77 (0.22) 121.91 (0.22) C33 - C28 C32 C34 - Distance Angles C39 1.3971 (0.0034) C35 1.4020 (0.0034) 114.08 (0.22) C40 1.5423 (0.0034) 128.54 (0.22) 117.37 (0.22) C34 - C39 C35 C35 - Distance Angles C36 1.3824 (0.0035) C34 1.4020 (0.0034) 124.05 (0.24) C35 - C36 C36 - Distance Angles C37 1.3825 (0.0034) C35 1.3824 (0.0035) 121.03 (0.23) C36 - C37 C37 - Distance Angles C36 1.3825 (0.0034) C38 1.3925 (0.0033) 115.84 (0.22) C44 1.5285 (0.0034) 124.66 (0.22) 119.48 (0.22) C37 - C36 C38 C38 - Distance Angles C39 1.3839 (0.0034) C37 1.3925 (0.0033) 122.98 (0.23) C38 - C39 C39 - Distance Angles C38 1.3839 (0.0034) C34 1.3971 (0.0034) 121.82 (0.22) N3 1.4383 (0.0029) 113.08 (0.21) 125.08 (0.22) C39 - C38 C34 C40 - Distance Angles C41 1.5316 (0.0033) C42 1.5330 (0.0033) 108.94 (0.20) C43 1.5396 (0.0033) 105.83 (0.19) 109.12 (0.20) C34 1.5423 (0.0034) 115.94 (0.20) 108.47 (0.19) 108.37 (0.20) C40 - C41 C42 C43 C41 - Distance Angles C40 1.5316 (0.0033) C41 - C42 - Distance Angles C40 1.5330 (0.0033) C42 - C43 - Distance Angles C40 1.5396 (0.0033) C43 - C44 - Distance Angles C37 1.5285 (0.0035) C46 1.5295 (0.0034) 111.75 (0.21) C47 1.5309 (0.0035) 108.83 (0.20) 108.72 (0.21) C45 1.5326 (0.0035) 110.02 (0.21) 108.62 (0.20) 108.85 (0.22) C44 - C37 C46 C47 C45 - Distance Angles C44 1.5326 (0.0035) C45 - C46 - Distance Angles C44 1.5295 (0.0034) C46 - C47 - Distance Angles C44 1.5309 (0.0035) C47 - Selected torsion angles -11.23 ( 0.17) N2 - Co - N1 - C15 -27.61 ( 0.25) N3 - Co - N1 - C15 -153.83 ( 0.16) Br1 - Co - N1 - C15 84.48 ( 0.17) Br2 - Co - N1 - C15 -175.28 ( 0.18) N2 - Co - N1 - C6 168.35 ( 0.15) N3 - Co - N1 - C6 42.13 ( 0.17) Br1 - Co - N1 - C6 -79.56 ( 0.16) Br2 - Co - N1 - C6 10.60 ( 0.16) N1 - Co - N2 - C22 -178.27 ( 0.18) N3 - Co - N2 - C22 97.76 ( 0.18) Br1 - Co - N2 - C22 -83.05 ( 0.16) Br2 - Co - N2 - C22 178.98 ( 0.18) N1 - Co - N2 - C26 -9.89 ( 0.17) N3 - Co - N2 - C26 -93.85 ( 0.18) Br1 - Co - N2 - C26 85.34 ( 0.17) Br2 - Co - N2 - C26 7.27 ( 0.17) N2 - Co - N3 - C27 23.72 ( 0.25) N1 - Co - N3 - C27 150.19 ( 0.16) Br1 - Co - N3 - C27 -87.95 ( 0.17) Br2 - Co - N3 - C27 179.04 ( 0.18) N2 - Co - N3 - C39 -164.50 ( 0.15) N1 - Co - N3 - C39 -38.04 ( 0.16) Br1 - Co - N3 - C39 83.83 ( 0.16) Br2 - Co - N3 - C39 -1.13 ( 0.38) C6 - C1 - C2 - C3 179.64 ( 0.24) C7 - C1 - C2 - C3 0.09 ( 0.42) C1 - C2 - C3 - C4 -0.22 ( 0.37) C2 - C3 - C4 - C5 176.78 ( 0.24) C2 - C3 - C4 - C11 1.52 ( 0.36) C3 - C4 - C5 - C6 -175.64 ( 0.23) C11 - C4 - C5 - C6 -2.75 ( 0.37) C4 - C5 - C6 - C1 179.87 ( 0.22) C4 - C5 - C6 - N1 2.39 ( 0.35) C2 - C1 - C6 - C5 -178.49 ( 0.24) C7 - C1 - C6 - C5 179.46 ( 0.22) C2 - C1 - C6 - N1 -1.43 ( 0.40) C7 - C1 - C6 - N1 -90.53 ( 0.26) C15 - N1 - C6 - C5 72.95 ( 0.23) Co - N1 - C6 - C5 92.18 ( 0.29) C15 - N1 - C6 - C1 -104.35 ( 0.23) Co - N1 - C6 - C1 -175.52 ( 0.23) C2 - C1 - C7 - C8 5.39 ( 0.38) C6 - C1 - C7 - C8 63.25 ( 0.29) C2 - C1 - C7 - C10 -115.85 ( 0.27) C6 - C1 - C7 - C10 -56.14 ( 0.29) C2 - C1 - C7 - C9 124.76 ( 0.27) C6 - C1 - C7 - C9 9.70 ( 0.36) C3 - C4 - C11 - C12 -173.39 ( 0.23) C5 - C4 - C11 - C12 130.75 ( 0.27) C3 - C4 - C11 - C14 -52.35 ( 0.32) C5 - C4 - C11 - C14 -109.93 ( 0.29) C3 - C4 - C11 - C13 66.98 ( 0.30) C5 - C4 - C11 - C13 -5.37 ( 0.35) C6 - N1 - C15 - C21 -169.63 ( 0.18) Co - N1 - C15 - C21 174.25 ( 0.19) C6 - N1 - C15 - C22 9.99 ( 0.25) Co - N1 - C15 - C22 1.08 ( 0.38) C21 - C16 - C17 - C18 -1.85 ( 0.38) C16 - C17 - C18 - C19 0.55 ( 0.38) C17 - C18 - C19 - C20 1.53 ( 0.38) C18 - C19 - C20 - C21 -2.28 ( 0.37) C19 - C20 - C21 - C16 177.05 ( 0.22) C19 - C20 - C21 - C15 0.98 ( 0.36) C17 - C16 - C21 - C20 -178.35 ( 0.22) C17 - C16 - C21 - C15 -114.57 ( 0.28) N1 - C15 - C21 - C20 65.82 ( 0.30) C22 - C15 - C21 - C20 64.74 ( 0.34) N1 - C15 - C21 - C16 -114.86 ( 0.26) C22 - C15 - C21 - C16 -1.15 ( 0.35) C26 - N2 - C22 - C23 167.08 ( 0.18) Co - N2 - C22 - C23 -177.17 ( 0.20) C26 - N2 - C22 - C15 -8.93 ( 0.25) Co - N2 - C22 - C15 -1.10 ( 0.29) N1 - C15 - C22 - N2 178.55 ( 0.20) C21 - C15 - C22 - N2 -176.94 ( 0.23) N1 - C15 - C22 - C23 2.70 ( 0.35) C21 - C15 - C22 - C23 -0.29 ( 0.36) N2 - C22 - C23 - C24 175.26 ( 0.22) C15 - C22 - C23 - C24 0.31 ( 0.37) C22 - C23 - C24 - C25 1.03 ( 0.36) C23 - C24 - C25 - C26 2.56 ( 0.34) C22 - N2 - C26 - C25 -165.52 ( 0.18) Co - N2 - C26 - C25 179.08 ( 0.20) C22 - N2 - C26 - C27 10.99 ( 0.26) Co - N2 - C26 - C27 -2.48 ( 0.35) C24 - C25 - C26 - N2 -178.50 ( 0.22) C24 - C25 - C26 - C27 6.94 ( 0.36) C39 - N3 - C27 - C33 178.37 ( 0.18) Co - N3 - C27 - C33 -175.33 ( 0.20) C39 - N3 - C27 - C26 -3.91 ( 0.26) Co - N3 - C27 - C26 -4.21 ( 0.29) N2 - C26 - C27 - N3 172.08 ( 0.23) C25 - C26 - C27 - N3 173.67 ( 0.20) N2 - C26 - C27 - C33 -10.05 ( 0.35) C25 - C26 - C27 - C33 -0.02 ( 0.39) C33 - C28 - C29 - C30 -0.99 ( 0.40) C28 - C29 - C30 - C31 1.48 ( 0.40) C29 - C30 - C31 - C32 -0.95 ( 0.39) C30 - C31 - C32 - C33 0.55 ( 0.37) C29 - C28 - C33 - C32 -175.83 ( 0.23) C29 - C28 - C33 - C27 -0.07 ( 0.36) C31 - C32 - C33 - C28 176.23 ( 0.22) C31 - C32 - C33 - C27 131.51 ( 0.26) N3 - C27 - C33 - C28 -46.09 ( 0.32) C26 - C27 - C33 - C28 -44.74 ( 0.36) N3 - C27 - C33 - C32 137.66 ( 0.24) C26 - C27 - C33 - C32 2.53 ( 0.36) C39 - C34 - C35 - C36 -176.64 ( 0.23) C40 - C34 - C35 - C36 0.80 ( 0.39) C34 - C35 - C36 - C37 -1.56 ( 0.35) C35 - C36 - C37 - C38 176.76 ( 0.23) C35 - C36 - C37 - C44 -1.13 ( 0.35) C36 - C37 - C38 - C39 -179.54 ( 0.22) C44 - C37 - C38 - C39 4.75 ( 0.37) C37 - C38 - C39 - C34 -176.80 ( 0.21) C37 - C38 - C39 - N3 -5.16 ( 0.33) C35 - C34 - C39 - C38 173.90 ( 0.23) C40 - C34 - C39 - C38 176.58 ( 0.21) C35 - C34 - C39 - N3 -4.36 ( 0.38) C40 - C34 - C39 - N3 103.22 ( 0.26) C27 - N3 - C39 - C38 -68.14 ( 0.23) Co - N3 - C39 - C38 -78.39 ( 0.31) C27 - N3 - C39 - C34 110.25 ( 0.23) Co - N3 - C39 - C34 -6.76 ( 0.35) C39 - C34 - C40 - C41 172.27 ( 0.21) C35 - C34 - C40 - C41 116.12 ( 0.26) C39 - C34 - C40 - C42 -64.84 ( 0.27) C35 - C34 - C40 - C42 -125.52 ( 0.26) C39 - C34 - C40 - C43 53.51 ( 0.28) C35 - C34 - C40 - C43 8.83 ( 0.34) C36 - C37 - C44 - C46 -172.91 ( 0.21) C38 - C37 - C44 - C46 -111.24 ( 0.27) C36 - C37 - C44 - C47 67.02 ( 0.28) C38 - C37 - C44 - C47 129.58 ( 0.26) C36 - C37 - C44 - C45 -52.16 ( 0.30) C38 - C37 - C44 - C45 FMAP and GRID set by program FMAP 2 3 28 GRID -1.000 -2 -2 1.000 2 2 R1 = 0.0595 for 9327 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.42 at 0.3852 0.3535 0.0811 [ 0.76 A from C44 ] Deepest hole -0.39 at 0.7215 0.1425 0.0865 [ 0.66 A from CO ] Mean = 0.00, Rms deviation from mean = 0.09 e/A^3, Highest memory used = 6268 / 35183 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.3852 0.3535 0.0811 1.00000 0.05 0.42 0.76 C44 0.79 C37 1.84 C47 1.91 C36 Q2 1 0.7825 0.0411 0.2892 1.00000 0.05 0.39 0.68 C4 0.79 C5 1.39 H5A 1.81 C11 Q3 1 0.7426 0.3195 -0.0091 1.00000 0.05 0.39 0.76 C40 0.78 C34 1.89 C35 1.91 C43 Q4 1 0.7607 -0.1015 0.2066 1.00000 0.05 0.38 0.39 H16A 0.73 C16 1.74 C21 1.93 C17 Q5 1 1.1537 0.1222 0.2164 1.00000 0.05 0.35 0.77 C7 0.82 C9 1.33 H9B 1.53 H9C Q6 1 1.0816 0.0632 0.2287 1.00000 0.05 0.35 0.79 C1 0.81 C7 1.79 C10 1.87 C2 Q7 1 0.5385 0.1987 -0.0727 1.00000 0.05 0.34 0.76 C33 0.77 C32 1.47 H32A 1.85 C28 Q8 1 0.7409 0.0418 0.3322 1.00000 0.05 0.34 0.72 C11 0.83 C4 1.79 C13 1.88 C5 Q9 1 0.9771 0.2227 0.1433 1.00000 0.05 0.34 1.35 BR1 2.01 H8C 2.34 H9B 2.53 H45C Q10 1 1.1176 0.0803 0.1819 1.00000 0.05 0.34 0.71 C7 0.85 C8 1.45 H8C 1.47 H8A Q11 1 0.6289 -0.0383 -0.0079 1.00000 0.05 0.34 0.86 C24 0.95 C25 1.59 H24A 1.66 H25A Q12 1 0.5159 0.2653 0.0323 1.00000 0.05 0.33 0.69 C38 0.99 C39 1.37 H38A 1.77 C37 Q13 1 0.9219 0.3782 0.1011 1.00000 0.05 0.33 1.30 H43C 1.48 H13B 2.02 H13C 2.10 C13 Q14 1 1.1825 0.1035 0.1615 1.00000 0.05 0.32 0.81 H8B 0.85 C8 1.36 C7 1.48 H8C Q15 1 0.2935 0.3891 0.0910 1.00000 0.05 0.32 0.69 C44 0.84 C46 1.46 H46B 1.49 H46C Q16 1 0.6352 0.2232 0.0260 1.00000 0.05 0.32 0.72 N3 0.75 C39 1.70 C27 1.86 C34 Q17 1 0.7148 0.0377 0.3795 1.00000 0.05 0.32 0.69 C11 0.89 C12 1.40 H12A 1.54 H12B Q18 1 0.6206 0.3492 -0.0086 1.00000 0.05 0.32 0.81 C35 0.81 C34 1.49 H35A 1.82 C39 Q19 1 0.3409 0.3567 0.1220 1.00000 0.05 0.32 0.68 C44 0.87 C47 1.43 H47C 1.52 H47B Q20 1 0.9450 -0.1003 0.1553 1.00000 0.05 0.31 0.69 C21 0.72 C20 1.44 H20A 1.83 C16 Shortest distances between peaks (including symmetry equivalents) 10 14 0.95 15 19 1.01 1 19 1.10 2 8 1.13 5 10 1.13 8 17 1.17 1 15 1.17 6 10 1.23 5 6 1.33 3 18 1.35 5 14 1.39 12 16 1.45 6 14 2.09 12 18 2.12 3 16 2.24 2 17 2.29 4 20 2.33 16 18 2.39 1 12 2.42 7 16 2.45 7 12 2.76 3 12 2.77 5 9 2.96 9 13 2.98 9 14 2.99 Time profile in seconds ----------------------- 0.00: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 0.33: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.04: Set up l.s. refinement 0.00: Generate idealized H-atoms 7.20: Structure factors and derivatives 17.03: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.00: Apply other restraints 1.47: Solve l.s. equations 0.00: Generate HTAB table 0.01: Other dependent quantities, CIF, tables 0.11: Analysis of variance 0.04: Merge reflections for Fourier and .fcf 0.01: Fourier summations 0.16: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + i11729 finished at 18:51:25 Total elapsed time: 26.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ yAp8 p;um13^I %;bOquFpegf+$e vs  @Hk9G  :  kk8x|usm.IqnaBlfnbQbaP~!$35[UR91mm  vgptu vq xoZqC&axqe  &xa  ?uczs>uaui &d{wy  8biGd3=cyqe&{uza >?uo`x>{ywj>nc}n>oyx   * >jbyj    2{c $gf aw        2  *     =z`   3     :~e `u >        ?r` *        :3   2pupd2b       :   <    : :   :~e ~t  ;~e `u   ;cf< pd*}e`j $`e          >  :   &w    <  :`e  `w<    8 ;yj|`9Zt aj      3ms~j *}q  <    2yqel?z  $:~f  aj    &   *  ;o        :  >*pudd  3yj{o:m ?    3tpej3v   =       & 8    !   :  &         &Ks}j:yu      :>d q        }{      :`e  `tc_}r pt      :`e `Ntu{k 8o        :    ?   8`e  dq >sj}o;}u >   ;yj|j vq}t&| x     * ?ssqt&v     ;  :`e  hs 8       ;3pj}o8pu   '     *&uppj 8dq    :  :`et    *pupd       <   >iu  pd    ;uqqt&y u      ;   9xpxt&p       ;     ;  *2rjzo?xr  =   =rjxm 3s *pu  hp            7;        ;uwpt&yx   *     3du  `d ;r~t&r     9       8    :;pjxl=x Kpu cu     8mw}o <{8        ;9    ;de dd xj=z d  8`b  iq =ae `t :Zw}l 3rcd =da  as     ; :~e `t    ;u    *  *pu pd &   &I        $  :   :xjxn?{K  '`{ au2xjxn ?u       *   ;      ;    &pryj*df;~m pd        ;urzt*9o        *  <   *px }t  ;v     :   ?    : ;trzt&y p*bu fd 8pupd  *pu  >z i8u *pde}  8eu  bd :pu pd  ;            a ~| $cd `v   $`e  av  =e` 9 pd*`{ ~t :`d?q pd     $`e  ap 9      :`e9tjzigNyy    $9x n      :pu  1pp          :3mtqa 8q       **pe :pd       :trei9xm*    9hc  iu  2qs     **pupi 2pw      : ?muyk ?u      ;   7Zu `v   :urei9xm  ? :~e aj  $ee >d wbd  c  a}  `c  b}   ?xj|h> t    3  =pw     *pupd  &}q      2  :`e  `t?uwpt&v      :  $`g ?pd     2msxl=xp*       8dz  :    ;pu pd&}s        : ?st}t&v      * deY3b~Gp   bdS\E  *:  _\PTydS\P _CGX\@ TMAS>bix>idBTEMX\CRI#dGWU_BP]F_\\V C\CXDQX[XF;=ixt& `       :};     &c   ?    ?c  8 :`      * 9b    :`epd&c       8?b      ;2,5326,2227, 5329,2239,5331,2246,5333,2248; PU5207,2172;PD5216,2191,5228,2208,5244,2222,5263,2232,5284,2238,5306,2241, 5329,2239,5351,2232,5372,2222,5391,2208,5407,2192,5419,2172,5428,2152, 5433,2130,5433,2108,5428,2087; PU5433,2113;PD5430,2104,5423,2096,5412,2089,5397,2083,5379,2079,5359,2078, 5337,2078,5314,2080,5292,2084,5270,2091,5251,2098,5234,2106,5219,2116, 5209,2126,5204,2136,5202,2146; PU4823,2478;PD5225,2206; PU5222,2201;PD4820,2474; PU4817,2469;PD5219,2197; PU5216,2192;PD4815,2464; PU4813,2459;PD5214,2187; PU4813,2459;PD4815,2464,4817,2469,4820,2474,4823,2478; PU4822,2563;PD4812,2584,4800,2603,4785,2620,4767,2632,4748,2642,4728,2647, 4708,2647,4689,2642,4671,2634,4655,2622,4643,2606,4633,2587,4627,2566, 4625,2543,4627,2521,4633,2498,4642,2477,4654,2458,4670,2441,4687,2428, 4706,2419,4726,2414,4746,2414,4765,2418,4783,2427,4799,2439,4812,2455, 4812,2456; PU4822,2477;PD4827,2495,4829,2517,4827,2540,4822,2563; PU4712,2417;PD4706,2421,4700,2430,4696,2442,4693,2458,4691,2476,4690,2496, 4692,2518,4694,2540,4698,2562,4702,2583,4708,2602,4714,2617,4721,2630, 4728,2639,4735,2643,4742,2643; PU4652,2618;PD4665,2629,4680,2635,4697,2638,4715,2637,4734,2632,4752,2622, 4770,2610,4786,2594,4799,2575,4810,2555,4817,2535,4822,2513,4822,2493, 4819,2474,4818,2472; PU4813,2458;PD4812,2457,4802,2443; PU4829,2522;PD4828,2512,4822,2503,4813,2495,4801,2488,4786,2483,4769,2480, 4750,2478,4730,2479,4710,2481,4691,2486,4673,2492,4657,2500,4644,2509, 4634,2518,4628,2528,4625,2539; PU1780,2731;PD1539,2939; PU1540,2944;PD1784,2731; PU1785,2734;PD1541,2949; PU1542,2954;PD1786,2738; PU1785,2743;PD1543,2959; PU1544,2964;PD1782,2750,1785,2743,1786,2738,1785,2734,1784,2731,1780,2731; PU1923,2719;PD1911,2743,1896,2765,1879,2784,1861,2799,1842,2809,1823,2815, 1805,2816,1789,2812,1774,2803,1763,2789,1761,2785; PU1748,2738;PD1748,2727,1750,2701,1756,2675,1765,2650,1777,2626,1792,2604, 1809,2585,1827,2570,1846,2560,1865,2554,1883,2553,1900,2557,1914,2567, 1926,2580,1934,2598,1939,2619,1941,2642,1939,2668,1933,2694,1923,2719; PU1882,2553;PD1866,2554,1848,2560,1831,2570,1813,2585,1798,2604,1783,2626, 1771,2650,1762,2676,1756,2702,1754,2727,1754,2737; PU1763,2781;PD1767,2789,1777,2803,1790,2812,1806,2816; PU1787,2811;PD1794,2811,1803,2807,1813,2798,1824,2784,1837,2766,1849,2746, 1861,2723,1873,2699,1883,2674,1892,2649,1900,2626,1905,2605,1907,2587, 1908,2573,1905,2563,1901,2558; PU1924,2717;PD1920,2710,1904,2699,1878,2686,1848,2673,1817,2662,1790,2654, 1771,2650,1764,2652; PU1855,1869;PD1627,1594; PU1623,1598;PD1855,1875; PU1854,1879;PD1620,1601; PU1616,1604;PD1851,1881; PU1848,1883;PD1612,1607; PU1609,1610;PD1843,1883,1848,1883,1851,1881,1854,1879,1855,1875,1855,1869; PU1893,2096;PD1846,2560; PU1852,2558;PD1898,2096; PU1904,2095;PD1857,2556; PU1863,2554;PD1909,2095; PU1914,2095;PD1868,2553; PU1914,2095;PD1909,2095,1904,2095,1898,2096,1893,2096; PU2020,1990;PD2010,2016,1996,2039,1979,2059,1960,2076,1939,2088,1917,2094, 1914,2095; PU1895,2096;PD1895,2096,1875,2092,1855,2083,1839,2069,1825,2051,1815,2029, 1808,2005,1806,1979,1809,1952,1815,1925,1825,1899,1836,1881; PU1853,1860;PD1856,1855,1876,1839,1897,1827,1918,1820,1940,1819,1961,1823, 1980,1832,1997,1845,2011,1863,2021,1885,2027,1910,2029,1936,2027,1963, 2020,1990; PU1910,2095;PD1920,2093,1938,2085,1956,2072,1971,2054,1985,2033,1996,2009, 2004,1983,2009,1956,2010,1929,2008,1903,2002,1879,1993,1858,1981,1841, 1967,1829,1951,1821,1933,1819; PU1957,1821;PD1944,1822,1931,1828,1917,1838,1904,,8040,4373,8036,4352,8029,4333, 8020,4316,8008,4303,7995,4295; PU8053,4388;PD8050,4382,8044,4376,8035,4371,8024,4368,8010,4367,7994,4367, 7977,4369,7960,4372,7942,4377,7926,4383,7911,4390,7898,4397,7888,4405, 7880,4413,7876,4421,7876,4429; PU6435,2566;PD6383,2542; PU6383,2547;PD6441,2573; PU6442,2577;PD6383,2551; PU6383,2555;PD6442,2580; PU6437,2582;PD6382,2560; PU6437,2582;PD6442,2580,6442,2577,6441,2573,6435,2566; PU6408,2483;PD6414,2477,6430,2470,6447,2468,6465,2470,6482,2476,6499,2487, 6515,2502,6528,2520,6539,2540,6547,2562,6552,2585,6554,2608,6552,2630, 6547,2651,6538,2669,6527,2684,6513,2695,6497,2702,6480,2705,6463,2703, 6452,2699; PU6411,2492;PD6423,2481,6438,2474,6454,2471,6470,2473,6486,2479,6501,2489; PU6429,2471;PD6435,2472,6441,2478,6449,2487,6458,2501,6466,2518,6475,2537, 6483,2559,6490,2581,6496,2604,6501,2626,6505,2646,6507,2664,6507,2679, 6506,2691,6503,2699,6498,2702; PU6549,2570;PD6550,2577,6547,2585,6541,2592,6532,2599,6520,2606,6506,2612, 6491,2617,6475,2621,6458,2623,6441,2625,6425,2624,6415,2623; PU7895,3873;PD7942,4291; PU7946,4290;PD7900,3871; PU7904,3870;PD7951,4289; PU7955,4288;PD7908,3870; PU7913,3871;PD7960,4288; PU7913,3871;PD7908,3870,7904,3870,7900,3871,7895,3873; PU8001,3771;PD7995,3793,7986,3814,7973,3833,7957,3849,7938,3861,7917,3869, 7912,3870; PU7896,3873;PD7895,3873,7874,3872,7853,3867,7833,3857,7816,3843,7801,3826, 7790,3807,7783,3785,7780,3762,7781,3738,7786,3716,7796,3695,7809,3676, 7825,3660,7844,3648,7865,3640,7886,3636,7908,3637,7929,3643,7949,3652, 7966,3666,7981,3683,7992,3703,7999,3725,8002,3747,8001,3771; PU7844,3863;PD7832,3855,7821,3842,7814,3827,7809,3808,7807,3788,7809,3766, 7813,3744,7821,3722,7831,3701,7844,3682,7858,3667,7874,3654,7891,3646, 7907,3642,7923,3642,7938,3646; PU7923,3640;PD7937,3647,7950,3658,7960,3673,7968,3690,7972,3710,7974,3732, 7972,3755,7967,3778,7960,3799,7949,3820,7937,3837,7923,3852,7907,3862, 7891,3869,7874,3871,7859,3869; PU7995,3794;PD7993,3795,7987,3795,7977,3792,7964,3789,7948,3784,7930,3778, 7910,3771,7890,3763,7870,3755,7850,3747,7832,3740,7817,3732,7804,3726, 7794,3721,7789,3717,7787,3715; PU4762,5271;PD4759,5304; PU4763,5305;PD4766,5264; PU4770,5262;PD4767,5305; PU4772,5306;PD4774,5260; PU4778,5258;PD4776,5307; PU4861,5182;PD4863,5189,4865,5208,4863,5226,4858,5242,4850,5255,4839,5265, 4827,5271; PU4803,5242;PD4809,5247,4820,5256,4829,5262,4837,5264,4842,5263; PU4825,5268;PD4828,5267,4839,5259,4847,5247,4853,5232,4856,5215,4855,5196, 4854,5191; PU5907,1684;PD5856,1650; PU5855,1652;PD5909,1686; PU5907,1685;PD5854,1654; PU5853,1656;PD5902,1683; PU5892,1677;PD5853,1658; PU5892,1677;PD5902,1683,5907,1685,5909,1686,5907,1684; PU5900,1569;PD5914,1566,5934,1567,5954,1574,5975,1586,5994,1603,6011,1623, 6025,1647,6036,1673,6044,1700,6048,1727,6048,1754,6044,1778,6036,1801, 6024,1819,6009,1833,5992,1842,5973,1846,5953,1844,5932,1838,5931,1837; PU5981,1591;PD5964,1580,5947,1575,5929,1574,5912,1578,5904,1583; PU5906,1780;PD5910,1781,5928,1780,5946,1777,5964,1771,5982,1762,5998,1751, 6011,1739,6023,1725,6031,1711,6036,1696,6037,1682,6035,1668; PU6011,1832;PD6014,1826,6016,1816,6014,1802,6009,1784,6002,1763,5993,1740, 5981,1715,5969,1690,5955,1666,5941,1643,5927,1623,5914,1606,5907,1598; PU6113,4205;PD6110,4210; PU4575,4841;PD4652,4976; PU4655,4971;PD4580,4840; PU4584,4840;PD4657,4967; PU4660,4962;PD4589,4839; PU4593,4839;PD4663,4958; PU4432,4736;PD4407,4728,4384,4716,4364,4700,4363,4698; PU4343,4561;PD4350,4550,4366,4533,4386,4519,4409,4509,4434,4504,4460,4504, 4486,4507,4510,4515,4533,4528,4553,4544,4567,4560; PU4439,4738;PD4432,4736; PU4409,4729;PD4412,4729,4418,4724,4425,4716,4429,4708; PU4490,4585;PD4496,4569,4502,4552,4507,4537,4509,4526,4509,4518,4508,4514; PU4560,4561;PD4542,4544,4521,4531,4497,4522,4471,4516,4445,4514,4420,4516, 4396,4523,4375,4533,4357,4546,4344,4561; PU6581,4519;PD6570,4524,6553,4527,6536,4524,6520,4515,6506,4501,6502,4495; PU6580,4518;PD6570,4523,6553,4526,6537,4523,6521,4514,6506,4501,6503,4495; PU6554,4527;PD6553,4524,6552,4515,6552,4501,6552,4500; PU5377,6053;PD5374,6106; PU5377,6104;PD5379,6042; PU5380,6038;PD5380,6102; PU5383,6101;PD5382,6035; PU5384,6039;PD5385,6099; PU5384,6039;PD5382,6035,5380,6038,5379,6042,5377,6053; PU5357,5864;PD5376,5859,5395,5858,5414,5863,5432,5872,5448,5887,5461,5905, 5471,5927,5478,5952,5481,5978,5480,6005; PU5328,5955;PD5330,5969,5335,5994,5341,6018,5350,6041,5354,6051; PU5462,5998;PD5464,5989,5466,5963,5465,5939,5460,5916,5452,5897,5442,5882, 5430,5871; PU5480,5963;PD5476,5952,5469,5942,5459,5935,5446,5930,5430,5927,5412,5927, 5393,5930,5374,5935,5355,5942,5337,5952,5326,5959; PU6304,2255;PD6375,2413; PU6410,2480;PD6306,2251; PU6310,2250;PD6414,2478; PU6418,2475;PD6314,2250; PU6320,2254;PD6422,2473; PU6320,2254;PD6314,2250,6310,2250,6306,2251,6304,2255; PU6200,2057;PD6029,1812; PU6026,1816;PD6198,2063; PU6196,2066;PD6023,1820; PU6020,1823;PD6193,2069; PU6189,2070;PD6017,1826; PU6189,2070;PD6193,2069,6196,2066,6198,2063,6200,2057; PU6190,2230;PD6187,2223; PU6180,2089;PD6187,2072,6189,2070; PU6200,2058;PD6201,2056,6218,2046,6228,2043; PU6393,2252;PD6392,2261,6386,2285,6376,2306,6376,2306; PU6296,2334;PD6284,2331,6262,2319,6241,2303,6221,2282,6204,2257,6190,2230; PU6229,2048;PD6225,2052,6221,2066,6220,2070; PU6236,2201;PD6242,2220,6252,2248,6264,2273,6276,2296,6289,2314,6297,2323; PU6188,2223;PD6188,2223,6196,2228,6207,2232,6222,2234,6238,2235,6256,2233, 6275,2230,6294,2226,6313,2220,6314,2220; PU6375,2306;PD6381,2295,6387,2274,6388,2250; PU6228,2048;PD6220,2048,6204,2055,6200,2059; PU5054,5431;PD4859,5240; PU4857,5245;PD5056,5438; PU5054,5442;PD4854,5249; PU4852,5253;PD5052,5445; PU5046,5445;PD4849,5256; PU5046,5445;PD5052,5445,5054,5442,5056,5438,5054,5431; PU5159,5615;PD5199,5686; PU5201,5681;PD5161,5609; PU5164,5607;PD5203,5676; PU5204,5670;PD5169,5606; PU5174,5608;PD5206,5665; PU5174,5608;PD5169,5606,5164,5607,5161,5609,5159,5615; PU5021,5524;PD5007,5497,4997,5470,4991,5443,4989,5428; PU5018,5349;PD5033,5343,5051,5343,5071,5348,5092,5358,5112,5372,5132,5391, 5151,5413,5167,5438,5181,5465,5191,5492,5198,5518,5200,5544,5199,5566, 5193,5586,5184,5601,5175,5608; PU5159,5617;PD5155,5618,5137,5619,5117,5614,5097,5604,5076,5589,5056,5571, 5037,5548,5021,5524; PU5079,5351;PD5100,5363,5120,5379,5139,5399,5156,5422,5171,5448,5183,5474, 5192,5501,5197,5527,5198,5552,5195,5574,5188,5592,5177,5606,5174,5608; PU5159,5616;PD5147,5619,5129,5617,5109,5611; PU5159,5600;PD5152,5591,5140,5575,5127,5556,5112,5534,5097,5510,5081,5484, 5066,5459,5061,5450; PU5021,5524;PD5024,5514,5038,5499,5060,5480,5087,5463,5116,5447,5141,5437, 5159,5434,5167,5437; PU;PW0.4; PU3685,3995;PD3773,3995,3685,3848,3773,3848; PU3811,3936;PD3811,3848,3811,3897,3813,3903,3816,3911,3822,3920,3828,3926, 3836,3932,3845,3935,3851,3936,3860,3936,3866,3935,3875,3932,3883,3926, 3889,3920; PU3558,2975;PD3567,2975,3573,2977,3581,2980,3590,2985,3596,2991,3602,3000, 3605,3009,3606,3015,3606,3082,3605,3088,3602,3097,3596,3106,3590,3112, 3581,3118,3573,3121,3567,3122,3558,3122,3552,3121,3543,3118,3534,3112, 3528,3106,3523,3097,3520,3088,3518,3082,3518,3015,3520,3009,3523,3000, 3528,2991,3534,2985,3543,2980,3552,2977,3558,2975; PU3645,3093;PD3674,3122,3674,2975; PU4872,4662;PD4881,4662,4887,4664,4896,4667,4905,4673,4911,4678,4916,4687, 4919,4696,4921,4702,4921,4770,4919,4775,4916,4784,4911,4793,4905,4799, 4896,4805,4887,4808,4881,4809,4872,4809,4867,4808,4858,4805,4849,4799, 4843,4793,4837,4784,4834,4775,4833,4770,4833,4702,4834,4696,4837,4687, 4843,4678,4849,4673,4858,4667,4867,4664,4872,4662; PU4961,4775;PD4963,4784,4969,4793,4975,4799,4984,4805,4993,4808,4999,4809, 5008,4809,5013,4808,5022,4805,5031,4799,5037,4793,5043,4784,5046,4775, 5047,4770,5047,4761,5046,4755,5043,4746,5037,4737,5031,4731,4959,4662, 5047,4662; PU4941,4054;PD4950,4054,4956,4056,4965,4059,4973,4065,4979,4070,4985,4079, 4988,4088,4990,4094,4990,4162,4988,4167,4985,4176,4979,4185,4973,4191, 4965,4197,4956,4200,4950,4201,4941,4201,4935,4200,4926,4197,4918,4191, 4912,4185,4906,4176,4903,4167,4901,4162,4901,4094,4903,4088,4906,4079, 4912,4070,4918,4065,4926,4059,4935,4056,4941,4054; PU5032,4079;PD5038,4070,5044,4065,5053,4059,5062,4056,5068,4054,5076,4054, 5082,4056,5091,4059,5100,4065,5106,4070,5112,4079,5115,4088,5115,4094, 5115,4100,5112,4109,5106,4117,5100,4123,5091,4129,5082,4132,5076,4134, 5068,4134,5076,4134,5084,4135,5091,4138,5097,4142,5101,4147,5106,4153, 5109,4160,5109,4167,5109,4175,5106,4182,5101,4188,5097,4192,5091,4197, 5084,4200,5076,4201,5068,4201,5060,4200,5053,4197,5047,4192,5043,4188, 5038,4182; PU2331,2916;PD2331,3063,2419,2916,2419,3063; PU2458,3034;PD2487,3063,2487,2916; PU2851,3858;PD2851,4005,2939,3858,2939,4005; PU2979,3971;PD2982,3980,2988,3989,2994,3995,3002,4000,3011,4003,3017,4005, 3026,4005,3032,4003,3041,4000,3049,3995,3055,3989,3061,3980,3064,3971, 3066,3965,3066,3956,3064,3951,3061,3942,3055,3933,3049,3927,2977,3858, 3066,3858; PU4195,5231;PD4195,5378,4283,5231,4283,5378; PU4326,5256;PD4332,5247,4338,5242,4346,5236,4355,5233,4361,5231,4370,5231, 4376,5233,4385,5236,4393,5242,4399,5247,4405,5256,4408,5265,4408,5271, 4408,5277,4405,5286,4399,5294,4393,5300,4385,5306,4376,5309,4370,5311, 4361,5311,4370,5311,4377,5312,4385,5315,4390,5319,4395,5324,4399,5330, 4402,5337,4402,5344,4402,5352,4399,5359,4395,5365,4390,5369,4385,5374, 4377,5377,4370,5378,4361,5378,4354,5377,4346,5374,4340,5369,4336,5365, 4332,5359; PU3960,4682;PD3960,4829,4048,4682,4048,4829; PU4152,4682;PD4152,4829,4086,4726,4174,4726; PU5784,5074;PD5784,5221,5872,5074,5872,5221; PU5915,5099;PD5921,5090,5927,5085,5936,5079,5944,5076,5950,5074,5959,5074, 5965,5076,5974,5079,5983,5085,5989,5090,5994,5099,5997,5108,5999,5114, 5999,5123,5997,5129,5994,5137,5989,5146,5983,5152,5974,5158,5965,5161, 5959,5162,5950,5162,5940,5161,5925,5160,5918,5157,5918,5221,5994,5221; PU6010,4554;PD6010,4701,6098,4554,6098,4701; PU6220,4676;PD6214,4685,6208,4691,6200,4697,6191,4700,6185,4701,6176,4701, 6170,4700,6161,4697,6153,4691,6147,4685,6141,4676,6138,4668,6136,4662, 6136,4594,6138,4588,6141,4579,6147,4571,6153,4565,6161,4559,6170,4556, 6176,4554,6185,4554,6191,4556,6200,4559,6208,4565,6214,4571,6220,4579, 6223,4588,6225,4594,6225,4603,6223,4609,6220,4618,6214,4626,6208,4632, 6200,4638,6191,4641,6185,4643,6176,4643,6170,4641,6161,4638,6153,4632, 6147,4626,6141,4618,6138,4609,6136,4603; PU1192,3108;PD1189,3117,1183,3126,1177,3131,1168,3137,1160,3140,1154,3142, 1145,3142,1139,3140,1130,3137,1121,3131,1115,3126,1110,3117,1107,3108, 1105,3102,1105,3034,1107,3029,1110,3020,1115,3011,1121,3005,1130,2999, 1139,2996,1145,2995,1154,2995,1160,2996,1168,2999,1177,3005,1183,3011, 1189,3020,1192,3029; PU1232,3112;PD1261,3142,1261,2995; PU1349,2559;PD1346,2568,1340,2576,1334,2582,1325,2588,1316,2591,1311,2593, 1302,2593,1296,2591,1287,2588,1278,2582,1272,2576,1267,2568,1264,2559, 1262,2553,1262,2485,1264,2479,1267,2471,1272,2462,1278,2456,1287,2450, 1296,2447,1302,2446,1311,2446,1316,2447,1325,2450,1334,2456,1340,2462, 1346,2471,1349,2479; PU1390,2559;PD1393,2568,1399,2576,1405,2582,1413,2588,1422,2591,1428,2593, 1437,2593,1443,2591,1452,2588,1460,2582,1466,2576,1472,2568,1475,2559, 1477,2553,1477,2544,1475,2538,1472,2529,1466,2521,1460,2515,1388,2446, 1477,2446; PU1388,1862;PD1385,1871,1379,1880,1373,1886,1364,1892,1356,1895,1350,1896, 1341,1896,1335,1895,1326,1892,1317,1886,1311,1880,1306,1871,1303,1862, 1301,1856,1301,1789,1303,1783,1306,1774,1311,1765,1317,1759,1326,1753, 1335,1751,1341,1749,1350,1749,1356,1751,1364,1753,1373,1759,1379,1765, 1385,1774,1388,1783; PU1432,1774;PD1438,1765,1444,1759,1453,1753,1461,1751,1467,1749,1476,1749, 1482,1751,1491,1753,1500,1759,1505,1765,1511,1774,1514,1783,1514,1789, 1514,1795,1511,1803,1505,1812,1500,1818,1491,1824,1482,1827,1476,1828, 1467,1828,1476,1828,1483,1830,1491,1833,1497,1837,1501,1842,1505,1848, 1508,1855,1508,1862,1508,1870,1505,1877,1501,1883,1497,1887,1491,1892, 1483,1895,1476,1896,1467,1896,1460,1895,1453,1892,1447,1887,1442,1883, 1438,1877; PU1221,1489;PD1218,1498,1212,1507,1207,1513,1198,1519,1189,1522,1183,1523, 1174,1523,1168,1522,1160,1519,1151,1513,1145,1507,1139,1498,1136,1489, 1135,1483,1135,1416,1136,1410,1139,1401,1145,1392,1151,1386,1160,1381, 1168,1378,1174,1376,1183,1376,1189,1378,1198,1381,1207,1386,1212,1392, 1218,1401,1221,1410; PU1327,1376;PD1327,1523,1261,1420,1349,1420; PU1947,1735;PD1944,1743,1938,1752,1932,1758,1924,1764,1915,1767,1909,1768, 1900,1768,1894,1767,1885,1764,1877,1758,1871,1752,1865,1743,1862,1735, 1860,1729,1860,1661,1862,1655,1865,1647,1871,1638,1877,1632,1885,1626, 1894,1623,1900,1622,1909,1622,1915,1623,1924,1626,1932,1632,1938,1638, 1944,1647,1947,1655; PU1991,1647;PD1997,1638,2003,1632,2012,1626,2021,1623,2026,1622,2035,1622, 2041,1623,2050,1626,2059,1632,2065,1638,2071,1647,2073,1655,2075,1661, 2075,1670,2073,1676,2071,1685,2065,1694,2059,1699,2050,1705,2041,1708, 2035,1710,2026,1710,2016,1708,2001,1707,1994,1704,1994,1768,2071,1768; PU2075,2696;PD2072,2705,2066,2714,2060,2719,2051,2725,2042,2728,2036,2730, 2028,2730,2022,2728,2013,2725,2004,2719,1998,2714,1992,2705,1989,2696, 1988,2690,1988,2622,1989,2617,1992,2608,1998,2599,2004,2593,2013,2587, 2022,2584,2028,2583,2036,2583,2042,2584,2051,2587,2060,2593,2066,2599, 2072,2608,2075,2617; PU2198,2705;PD2192,2714,2186,2719,2178,2725,2169,2728,2163,2730,2154,2730, 2148,2728,2139,2725,2131,2719,2125,2714,2119,2705,2116,2696,2114,2690, 2114,2622,2116,2617,2119,2608,2125,2599,2131,2593,2139,2587,2148,2584, 2154,2583,2163,2583,2169,2584,2178,2587,2186,2593,2192,2599,2198,2608, 2201,2617,2203,2622,2203,2631,2201,2637,2198,2646,2192,2655,2186,2661, 2178,2667,2169,2669,2163,2671,2154,2671,2148,2669,2139,2667,2131,2661, 2125,2655,2119,2646,2116,2637,2114,2631; PU1388,4167;PD1385,4176,1379,4185,1373,4191,1364,4197,1356,4200,1350,4201, 1341,4201,1335,4200,1326,4197,1317,4191,1311,4185,1306,4176,1303,4167, 1301,4162,1301,4094,1303,4088,1306,4079,1311,4070,1317,4065,1326,4059, 1335,4056,1341,4054,1350,4054,1356,4056,1364,4059,1373,4065,1379,4070, 1385,4079,1388,4088; PU1428,4201;PD1516,4201,1457,4054; PU2369,1431;PD2366,1439,2360,1448,2354,1454,2345,1460,2337,1463,2331,1464, 2322,1464,2316,1463,2307,1460,2298,1454,2292,1448,2287,1439,2284,1431, 2282,1425,2282,1357,2284,1351,2287,1342,2292,1334,2298,1328,2307,1322, 2316,1319,2322,1317,2331,1317,2337,1319,2345,1322,2354,1328,2360,1334, 2366,1342,2369,1351; PU2448,1317;PD2457,1317,2463,1319,2472,1322,2481,1328,2486,1334,2492,1342, 2495,1351,2495,1357,2495,1363,2492,1372,2486,1381,2481,1386,2472,1392, 2463,1395,2457,1397,2448,1397,2441,1398,2433,1401,2428,1406,2423,1410, 2419,1416,2416,1423,2416,1431,2416,1438,2419,1445,2423,1451,2428,1455, 2433,1460,2441,1463,2448,1464,2457,1464,2464,1463,2472,1460,2478,1455, 2482,1451,2486,1445,2489,1438,2489,1431,2489,1423,2486,1416,2482,1410, 2478,1406,2472,1401,2464,1398,2457,1397,2448,1397,2442,1395,2433,1392, 2425,1386,2419,1381,2413,1372,2410,1363,2410,1357,2410,1351,2413,1342, 2419,1334,2425,1328,2433,1322,2442,1319,2448,1317; PU2585,3432;PD2582,3440,2576,3449,2570,3455,2561,3461,2553,3464,2547,3465, 2538,3465,2532,3464,2523,3461,2514,3455,2508,3449,2503,3440,2500,3432, 2498,3426,2498,3358,2500,3352,2503,3343,2508,3335,2514,3329,2523,3323, 2532,3320,2538,3318,2547,3318,2553,3320,2561,3323,2570,3329,2576,3335, 2582,3343,2585,3352; PU2629,3343;PD2635,3335,2641,3329,2649,3323,2658,3320,2664,3318,2673,3318, 2679,3320,2688,3323,2697,3329,2702,3335,2708,3343,2711,3352,2713,3358, 2713,3426,2711,3432,2708,3440,2702,3449,2697,3455,2688,3461,2680,3464, 2673,3465,2664,3465,2658,3464,2649,3461,2641,3455,2635,3449,2629,3440, 2626,3432,2625,3426,2625,3417,2626,3411,2629,3402,2635,3393,2641,3387, 2649,3382,2658,3379,2664,3377,2673,3377,2679,3379,2688,3382,2697,3387, 2702,3393,2708,3402,2711,3411,2713,3417; PU1800,3765;PD1797,3774,1791,3783,1785,3789,1776,3794,1768,3797,1762,3799, 1753,3799,1747,3797,1738,3794,1729,3789,1723,3783,1718,3774,1715,3765, 1713,3759,1713,3692,1715,3686,1718,3677,1723,3668,1729,3662,1738,3656, 1747,3653,1753,3652,1762,3652,1768,3653,1776,3656,1785,3662,1791,3668, 1797,3677,1800,3686; PU1840,3769;PD1869,3799,1869,3652; PU1954,3652;PD1963,3652,1969,3653,1978,3656,1987,3662,1992,3668,1998,3677, 2001,3686,2003,3692,2003,3759,2001,3765,1998,3774,1992,3783,1987,3789, 1978,3794,1969,3797,1963,3799,1954,3799,1948,3797,1939,3794,1931,3789, 1925,3783,1919,3774,1916,3765,1915,3759,1915,3692,1916,3686,1919,3677, 1925,3668,1931,3662,1939,3656,19481854,1891,1873,1879,1895, 1868,1920,1859,1947,1853,1973,1849,1999,1847,2024,1849,2046,1853,2064, 1860,2079,1868,2089,1879,2093; PU1811,1937;PD1813,1941,1818,1945,1828,1950,1840,1955,1856,1960,1874,1965, 1894,1969,1915,1974,1935,1977,1955,1980,1974,1982,1991,1983,2004,1983, 2015,1982,2021,1980,2024,1977; PU7128,3123;PD7116,3145,7100,3164,7081,3179,7060,3191,7037,3198,7014,3200, 6991,3198,6969,3191,6949,3179,6932,3164,6918,3145,6908,3123,6902,3099, 6902,3075,6905,3051,6913,3027,6925,3005,6941,2986,6960,2971,6981,2959, 7004,2952,7027,2950,7050,2952,7072,2959,7092,2971,7109,2986,7123,3005, 7133,3027,7138,3050,7140,3075,7136,3099,7128,3123; PU7035,2950;PD7027,2953,7018,2960,7010,2972,7002,2988,6994,3007,6988,3029, 6983,3053,6980,3077,6978,3102,6977,3125,6979,3146,6982,3165,6986,3180, 6992,3191,6999,3198,7006,3200; PU6902,3089;PD6904,3101,6912,3111,6923,3120,6939,3128,6957,3133,6978,3136, 7000,3137,7024,3135,7047,3131,7069,3125,7089,3117,7107,3107,7121,3096, 7132,3084,7138,3072,7140,3060; PU7117,3144;PD7126,3126,7131,3106,7132,3084,7128,3063,7121,3042,7109,3022, 7094,3005,7077,2990,7057,2978,7036,2970,7014,2966,6992,2966,6972,2970, 6953,2979,6937,2991,6925,3007; PU5786,4931;PD5523,5114; PU5525,5118;PD5791,4932; PU5793,4935;PD5527,5122; PU5529,5127;PD5795,4939; PU5795,4943;PD5530,5131; PU5531,5136;PD5793,4949,5795,4943,5795,4939,5793,4935,5791,4932,5786,4931; PU5927,4932;PD5916,4954,5902,4974,5887,4991,5870,5005,5852,5014,5833,5019, 5816,5019,5799,5015,5785,5007,5772,4994,5769,4988; PU5754,4934;PD5755,4913,5759,4890,5767,4867,5778,4844,5791,4825,5807,4807, 5824,4794,5842,4785,5860,4780,5878,4779,5894,4783,5909,4792,5922,4805, 5931,4821,5937,4840,5940,4862,5939,4885,5934,4909,5927,4932; PU5755,4934;PD5755,4929,5758,4906,5764,4883,5773,4861,5785,4840,5800,4822, 5816,4807,5834,4795,5852,4787,5870,4783,5887,4784,5902,4790,5916,4799, 5926,4812,5934,4829; PU5895,4786;PD5847,4899; PU5827,4892;PD5874,4783; PU5849,4788;PD5807,4886; PU5788,4879;PD5819,4804; PU5892,4782;PD5895,4786,5896,4795,5895,4807,5893,4823,5889,4842,5883,4863, 5876,4886,5867,4909,5858,4931,5849,4953,5839,4972,5830,4989,5821,5002, 5813,5011,5807,5016,5802,5016; PU5858,4931;PD5847,4899; PU5859,4871;PD5870,4902; PU5881,4871;PD5871,4843; PU5883,4815;PD5890,4836; PU5926,4935;PD5915,4941,5894,4940,5866,4934,5835,4922,5805,4907,5783,4890, 5769,4875,5768,4864; PU5768,4872;PD5847,4899; PU5850,4907;PD5773,4881; PU5784,4892;PD5852,4915; PU5855,4923;PD5803,4905; PU5377,6244;PD5246,5986; PU5243,5988;PD5376,6250; PU5373,6253;PD5239,5991; PU5235,5994;PD5370,6255; PU5366,6256;PD5231,5996; PU5227,5999;PD5361,6254,5366,6256,5370,6255,5373,6253,5376,6250,5377,6244; PU5451,6417;PD5422,6428,5393,6435,5364,6437,5336,6434,5312,6427,5290,6415, 5274,6400,5261,6381,5255,6360,5254,6337,5259,6313,5270,6290,5285,6267, 5306,6246,5326,6230; PU5376,6206;PD5385,6202,5414,6196,5443,6194,5470,6197,5495,6204,5516,6216, 5533,6231,5545,6250,5552,6271,5552,6294,5548,6317,5537,6341,5522,6364, 5501,6385,5477,6403,5451,6417; PU5353,6248;PD5353,6264,5356,6283,5361,6304,5367,6325,5374,6346,5383,6365, 5393,6383,5402,6398,5412,6410,5422,6418,5431,6422,5439,6422; PU5267,6391;PD5276,6401,5291,6407,5310,6409,5332,6408,5357,6404,5384,6396, 5411,6385,5438,6371,5464,6355,5488,6338,5508,6319,5524,6301,5536,6283, 5543,6267,5544,6252,5540,6240; PU5553,6293;PD5551,6275,5544,6259,5531,6245,5514,6234,5492,6226,5467,6221, 5439,6220,5410,6223,5381,6229,5377,6231; PU5344,6242;PD5326,6251,5303,6266,5283,6283,5268,6301,5259,6320,5254,6338; PU3453,4732;PD3438,4714,3427,4694,3420,4673,3417,4652,3417,4631,3422,4612, 3431,4594,3443,4579,3459,4568,3477,4560,3496,4556,3517,4556,3538,4561, 3559,4569,3578,4581,3595,4596,3609,4614,3620,4634,3628,4655,3631,4676, 3630,4697,3626,4716,3617,4734,3605,4749,3589,4760,3571,4768,3551,4772, 3531,4772,3510,4767,3489,4759,3470,4747,3453,4732; PU3481,4755;PD3475,4750,3471,4742,3470,4731,3470,4717,3472,4701,3476,4684, 3483,4666,3490,4648,3499,4631,3509,4615,3520,4601,3531,4589,3541,4580, 3551,4574,3559,4572,3567,4574; PU3459,4568;PD3474,4562,3491,4559,3509,4561,3527,4567,3546,4577,3563,4590, 3580,4606,3594,4623,3605,4643,3613,4663,3618,4684,3619,4704,3617,4722, 3611,4738,3601,4751,3589,4760; PU3629,4706;PD3625,4715,3617,4722,3605,4726,3590,4728,3573,4728,3554,4725, 3534,4720,3513,4713,3493,4704,3474,4693,3457,4681,3442,4669,3431,4656, 3423,4644,3419,4632,3419,4622; PU6478,4994;PD5936,4903; PU5935,4909;PD6477,4999; PU6475,5004;PD5933,4914; PU5932,4919;PD6473,5009; PU6471,5013;PD5930,4924; PU6471,5013;PD6473,5009,6475,5004,6477,4999,6478,4994; PU6622,5048;PD6610,5072,6596,5094,6580,5113,6562,5128,6545,5139,6527,5145, 6511,5147,6496,5143,6483,5135,6473,5122,6466,5105,6463,5084,6462,5061, 6465,5036,6471,5013; PU6478,4996;PD6481,4986,6494,4961,6508,4939,6525,4921,6542,4905,6559,4894, 6577,4888,6593,4887,6608,4890,6621,4899,6631,4912,6638,4929,6641,4949, 6642,4972,6639,4997,6632,5023,6622,5048; PU6537,5142;PD6554,5134,6571,5121,6587,5103,6602,5083,6614,5060,6625,5035, 6633,5010,6637,4985,6639,4961,6637,4939,6631,4920,6623,4905,6612,4894, 6599,4888,6584,4887,6567,4891; PU6608,4890;PD6603,4892,6596,4899,6588,4910,6578,4925,6567,4944,6556,4965, 6544,4989,6533,5013,6523,5038,6513,5062,6505,5084,6499,5104,6495,5120, 6493,5132,6494,5140,6496,5143; PU6480,4990;PD6484,4998,6498,5010,6521,5023,6548,5034,6576,5043,6600,5048, 6617,5048,6624,5044; PU3464,3124;PD3460,3145,3453,3166,3443,3185,3431,3201,3417,3213,3401,3223, 3384,3227,3367,3228,3351,3224,3335,3216,3321,3205,3310,3189,3300,3171, 3294,3151,3291,3129,3292,3107,3295,3086,3302,3065,3312,3046,3324,3030, 3339,3017,3355,3008,3371,3004,3388,3003,3405,3007,3420,3015,3434,3026, 3446,3042,3455,3060,3461,3080,3464,3101,3464,3124; PU3299,3072;PD3295,3088,3295,3105,3297,3121,3303,3138,3312,3154,3322,3169, 3336,3181,3350,3191,3366,3198,3382,3201,3399,3202,3414,3199,3428,3193, 3440,3184,3449,3172,3456,3159; PU3382,3201;PD3378,3115; PU3357,3113;PD3362,3196; PU3340,3184;PD3336,3110; PU3315,3107;PD3319,3164; PU3366,3228;PD3370,3225,3375,3219,3380,3208,3385,3194,3389,3177,3394,3157, 3397,3136,3400,3114,3402,3092,3403,3071,3403,3052,3402,3035,3400,3021, 3397,3011,3394,3005,3390,3003; PU3403,3043;PD3378,3115; PU3379,3137;PD3403,3067; PU3402,3096;PD3380,3159; PU3381,3180;PD3398,3132; PU3464,3105;PD3463,3091,3458,3078,3449,3067,3439,3057,3426,3049,3411,3044, 3394,3042,3377,3043,3361,3047,3345,3053,3330,3061,3316,3072,3306,3084, 3298,3098,3293,3112,3291,3126; PU3295,3105;PD3378,3115; PU3384,3097;PD3304,3087; PU3318,3070;PD3390,3079; PU3397,3061;PD3342,3054; PU5678,2324;PD5423,2177; PU5421,2181;PD5680,2329; PU5679,2333;PD5419,2185; PU5417,2189;PD5677,2336; PU5674,2339;PD5415,2193; PU5412,2196;PD5668,2340,5674,2339,5677,2336,5679,2333,5680,2329,5678,2324; PU5636,2377;PD5634,2356,5636,2339; PU5656,2286;PD5661,2279,5674,2267,5690,2257,5707,2252,5725,2251,5743,2255, 5760,2262,5776,2273,5790,2288,5801,2306,5810,2325,5815,2347,5817,2368, 5816,2389,5811,2410,5803,2429,5791,2444,5778,2457,5762,2466,5745,2471, 5727,2472,5709,2469,5692,2461,5676,2450,5662,2436,5650,2418,5642,2398, 5636,2377; PU5678,2264;PD5674,2269,5672,2279,5671,2291,5673,2306,5676,2321; PU5682,2340;PD5683,2343,5690,2362,5699,2382,5708,2401,5719,2418,5730,2433, 5740,2446,5750,2455,5759,2460,5767,2462,5773,2460; PU5750,2455;PD5726,2362; PU5714,2352;PD5737,2442; PU5722,2423;PD5701,2343; PU5689,2333;PD5705,2395; PU5678,2452;PD5691,2461,5705,2465,5720,2466,5735,2462,5750,2455,5764,2444, 5776,2430,5787,2413,5795,2394,5800,2375,5803,2354,5803,2334,5799,2315, 5793,2298,5784,2283,5773,2272; PU5799,2315;PD5726,2362; PU5732,2385;PD5803,2340; PU5802,2368;PD5738,2408; PU5744,2431;PD5793,2401; PU5812,2333;PD5807,2324,5799,2315,5788,2309,5775,2304,5760,2302,5743,2302, 5726,2304,5709,2309,5692,2315,5678,2323; PU5658,2340;PD5653,2344,5644,2356,5639,2368,5638,2379,5639,2390; PU5679,2326;PD5726,2362; PU5744,2350;PD5697,2313; PU5720,2305;PD5763,2339; PU5781,2327;PD5748,2302; PU4775,2938;PD4749,2641; PU4745,2643;PD4772,2943; PU4769,2945;PD4740,2644; PU4736,2645;PD4765,2946; PU4762,2946;PD4731,2646; PU4727,2647;PD4757,2943,4762,2946,4765,2946,4769,2945,4772,2943,4775,2938; PU4854,3026;PD4847,3044,4837,3061,4824,3076,4809,3088,4793,3097,4777,3101, 4760,3102,4743,3099,4727,3093,4714,3082,4702,3069,4693,3053,4688,3035, 4685,3016,4686,2996,4690,2976,4697,2958,4708,2941,4720,2926,4735,2914, 4737,2913; PU4789,2900;PD4802,2903,4817,2909,4831,2920,4842,2933,4851,2949,4857,2967, 4859,2986,4859,3006,4854,3026; PU4737,2913;PD4727,2921,4720,2933,4715,2947,4712,2963,4711,2980,4712,2999, 4716,3017,4722,3035,4730,3052,4740,3066,4750,3078,4762,3087,4774,3093, 4786,3095,4797,3094,4808,3089; PU4762,3087;PD4772,3001; PU4757,2992;PD4747,3075; PU4733,3057;PD4742,2982; PU4727,2972;PD4720,3029; PU4725,3091;PD4734,3095,4744,3094,4756,3091,4768,3083,4780,3073,4792,3059, 4804,3044,4814,3027,4822,3009,4829,2990,4833,2972,4835,2955,4834,2940, 4832,2928,4827,2918,4819,2911; PU4834,2964;PD4772,3001; PU4770,3022;PD4829,2987; PU4821,3012;PD4767,3044; PU4765,3066;PD4805,3041; PU4859,3007;PD4859,2997,4855,2986,4849,2977,4840,2968,4828,2960,4814,2954, 4798,2950,4782,2948,4772,2948; PU4762,2948;PD4748,2950,4732,2954,4718,2959,4706,2967,4696,2975,4690,2985, 4686,2995; PU4712,2963;PD4772,3001; PU4788,2992;PD4729,2955; PU4751,2949;PD4803,2982; PU4819,2973;PD4779,2948; PU3281,5199;PD3490,4760; PU3486,4757;PD3275,5200; PU3270,5198;PD3481,4755; PU3476,4752;PD3266,5195; PU3263,5190;PD3472,4749; PU3263,5190;PD3266,5195,3270,5198,3275,5200,3281,5199; PU3169,5399;PD3150,5386,3133,5369,3119,5350,3110,5329,3105,5307,3105,5284, 3109,5262,3117,5242,3130,5223,3146,5207,3165,5195,3186,5187,3209,5182, 3232,5183,3255,5188,3263,5191; PU3280,5199;PD3296,5210,3313,5226,3327,5245,3336,5266,3341,5289,3341,5311, 3337,5334,3329,5354,3316,5373,3300,5388,3281,5401,3260,5409,3237,5413, 3214,5413,3191,5408,3169,5399; PU3273,5404;PD3265,5405,3255,5403,3243,5396,3231,5385,3219,5371,3206,5354, 3195,5335,3184,5314,3175,5293,3168,5272,3163,5252,3160,5234,3159,5219, 3161,5206,3166,5197,3173,5191; PU3142,5210;PD3159,5198,3179,5190,3200,5186,3223,5186,3245,5191,3265,5199; PU3272,5203;PD3286,5212,3303,5227,3317,5246,3328,5266,3335,5288,3337,5310, 3335,5331,3328,5352,3318,5370,3304,5386; PU3328,5249;PD3328,5251,3323,5256,3315,5262,3302,5269,3287,5278,3270,5287, 3250,5297,3230,5307,3209,5316,3189,5325,3170,5332,3153,5339,3139,5343, 3128,5346,3121,5348,3118,5347; PU6977,2532;PD7002,2953; PU7007,2951;PD6981,2528; PU6986,2528;PD7013,2950; PU7018,2950;PD6991,2529; PU6996,2534;PD7024,2950; PU6996,2534;PD6991,2529,6986,2528,6981,2528,6977,2532; PU6894,2456;PD6888,2434,6885,2412,6885,2390,6890,2370,6897,2352,6908,2336, 6922,2323,6938,2315,6955,2311,6973,2311,6992,2315,7010,2323,7027,2336, 7042,2351,7055,2369,7064,2390,7071,2412,7074,2434,7073,2456,7069,2476, 7061,2494,7050,2510,7037,2522,7021,2531,7004,2535,6997,2535; PU6976,2533;PD6967,2531,6949,2523,6932,2510,6917,2495,6904,2476,6894,2456; PU6920,2325;PD6914,2332,6910,2342,6909,2356,6910,2372,6915,2390,6921,2409, 6930,2429,6941,2449,6954,2467,6967,2484,6981,2498,6994,2510,7008,2518, 7020,2523,7030,2524,7039,2521; PU6944,2520;PD6956,2525,6969,2527,6981,2525; PU6988,2522;PD6995,2519,7007,2509,7019,2496,7028,2481,7036,2462,7042,2443, 7045,2422,7046,2402,7044,2382,7040,2364,7034,2349,7025,2336,7014,2326; PU7071,2411;PD7067,2399,7059,2388,7049,2377,7036,2369,7020,2363,7004,2359, 6986,2357,6968,2359,6950,2362,6933,2368,6919,2376,6906,2386,6897,2397, 6890,2409,6887,2422,6888,2434; PU2138,3050;PD1908,2749; PU1905,2752;PD2138,3056; PU2137,3060;PD1903,2756; PU1900,2760;PD2136,3064; PU2133,3066;PD1897,2764; PU1894,2768;PD2129,3066,2133,3066,2136,3064,2137,3060,2138,3056,2138,3050; PU2260,3127;PD2252,3154,2242,3178,2230,3200,2215,3219,2199,3233,2181,3243, 2164,3247,2147,3247,2131,3241,2116,3230,2104,3214,2094,3195,2088,3172, 2084,3147,2085,3120,2088,3093,2095,3067,2100,3056; PU2126,3009;PD2133,3002,2149,2987,2166,2977,2184,2973,2201,2974,2217,2980, 2232,2990,2244,3006,2254,3026,2260,3049,2263,3074,2263,3100,2260,3127; PU2192,2972;PD2178,2975,2164,2982,2150,2994,2137,3011,2130,3022; PU2114,3061;PD2108,3081,2103,3107,2101,3134,2101,3160,2104,3184,2111,3206, 2119,3223,2130,3236,2142,3245,2155,3248; PU2148,3247;PD2174,3110; PU2157,3106;PD2132,3238; PU2117,3221;PD2139,3102; PU2122,3098;PD2106,3188; PU2143,3246;PD2154,3246,2165,3241,2176,3232,2187,3217,2198,3198,2207,3176, 2216,3152,2223,3125,2228,3099,2231,3072,2231,3047,2230,3025,2226,3006, 2220,2990,2213,2980,2204,2974; PU2225,3112;PD2174,3110; PU2168,3144;PD2217,3146; PU2206,3180;PD2161,3178; PU2155,3213;PD2189,3214; PU2260,3125;PD2255,3121,2238,3115,2211,3109,2178,3103,2145,3098,2116,3095, 2096,3094,2088,3096; PU2105,3094;PD2174,3110; PU2187,3111;PD2120,3095; PU2140,3097;PD2200,3111; PU2212,3111;PD2167,3101; PU2251,1710;PD2016,1874; PU2018,1878;PD2257,1710; PU2260,1712;PD2020,1882; PU2021,1887;PD2263,1715; PU2265,1718;PD2023,1891; PU2024,1895;PD2265,1722,2265,1718,2263,1715,2260,1712,2257,1710,2251,1710; PU2223,1713;PD2215,1691,2209,1664,2207,1637,2211,1610,2220,1586,2232,1565, 2249,1547,2269,1533,2292,1525,2316,1522,2341,1524,2366,1531,2389,1544, 2411,1561,2429,1582,2444,1606,2455,1632,2461,1659,2462,1686,2458,1713, 2450,1737,2437,1758,2420,1776,2400,1789,2377,1798,2353,1801,2328,1799, 2303,1791,2280,1779,2259,1762,2253,1756; PU2453,1627;PD2458,1647,2458,1669,2454,1690,2445,1710,2432,1728,2415,1743, 2395,1756,2372,1764,2349,1769,2324,1770,2300,1766,2278,1759,2257,1747, 2256,1746; PU2225,1713;PD2216,1696; PU2303,1791;PD2293,1785,2284,1774,2278,1759,2273,1740,2271,1718,2272,1694, 2275,1668,2280,1642,2287,1617,2296,1594,2307,1574,2318,1556,2331,1543, 2343,1534,2355,1530,2366,1532; PU2224,1577;PD2231,1568,2243,1563,2258,1561,2276,1563,2296,1569,2318,1579, 2340,1591,2362,1607,2383,1624,2402,1643,2419,1663,2432,1682,2442,1701, 2447,1718,2448,1733,2445,1745; PU2638,5361;PD3107,5319; PU3106,5314;PD2637,5357; PU2635,5352;PD3105,5309; PU3105,5304;PD2634,5347; PU2634,5342;PD3104,5298; PU2634,5342;PD2634,5347,2635,5352,2637,5357,2638,5361; PU2420,5418;PD2408,5393,2401,5367,2399,5341,2401,5315,2407,5291,2418,5270, 2433,5253,2451,5240,2472,5231,2495,5227,2518,5229,2542,5236,2565,5247, 2586,5264,2605,5283,2620,5306,2632,5331,2634,5340; PU2639,5363;PD2642,5384,2639,5409,2633,5433,2622,5454,2607,5472,2589,5485, 2568,5493,2545,5497,2521,5495,2498,5489,2475,5477,2454,5461,2435,5441, 2420,5418; PU2440,5247;PD2431,5257,2426,5271,2424,5288,2427,5309,2432,5331,2441,5354, 2453,5378,2468,5401,2485,5423,2503,5442,2522,5458,2540,5471,2558,5479, 2575,5483,2589,5482,2600,5477; PU2579,5490;PD2595,5480,2608,5467,2618,5449,2624,5428,2626,5404,2624,5379, 2618,5353,2608,5327,2595,5303,2579,5281,2560,5262,2541,5247,2520,5237, 2499,5231,2479,5231,2461,5235; PU2615,5298;PD2612,5297,2605,5299,2595,5303,2582,5310,2567,5318,2549,5328, 2531,5340,2512,5352,2494,5365,2476,5378,2461,5390,2447,5401,2436,5410, 2429,5418,2425,5423,2425,5427; PU6281,2101;PD5805,2314; PU5807,2319;PD6284,2105; PU6287,2109;PD5810,2324; PU5811,2329;PD6288,2114; PU6289,2119;PD5813,2334; PU6289,2119;PD6288,2114,6287,2109,6284,2105,6281,2101; PU6445,2135;PD6886,2383; PU6887,2377;PD6445,2129; PU6446,2124;PD6889,2372; PU6890,2367;PD6447,2120; PU6449,2115;PD6892,2362; PU6449,2115;PD6447,2120,6446,2124,6445,2129,6445,2135; PU6281,2101;PD6278,2094,6272,2074,6270,2053,6271,2033,6276,2015,6283,1999, 6294,1986,6307,1977,6322,1971,6339,1969,6356,1972,6374,1979,6391,1989, 6407,2003,6421,2019,6432,2038,6441,2058,6447,2079,6449,2100,6448,2116; PU6445,2133;PD6443,2138,6436,2153,6425,2166,6412,2176,6397,2181,6380,2183, 6363,2180,6345,2174,6328,2163,6312,2150,6299,2133,6289,2118; PU6298,1983;PD6294,1988,6292,1997,6293,2009,6297,2023,6303,2039,6311,2057, 6321,2076,6333,2094,6345,2112,6359,2128,6372,2143,6384,2155,6396,2163, 6407,2169,6415,2171,6422,2169; PU6328,2163;PD6340,2170,6353,2173,6366,2172,6379,2168,6391,2160,6401,2148, 6411,2135,6418,2118,6423,2101,6426,2082,6426,2063,6423,2045,6418,2027, 6411,2012,6402,1999,6391,1989; PU6440,2054;PD6433,2043,6424,2032,6412,2023,6398,2017,6383,2012,6367,2010, 6350,2010,6334,2013,6319,2019,6305,2026,6294,2036,6285,2047,6279,2059, 6276,2072,6276,2085,6279,2098; PU2943,3261;PD3295,3153; PU3293,3148;PD2940,3258; PU2939,3253;PD3292,3142; PU3292,3137;PD2940,3248; PU2944,3242;PD3291,3131; PU2944,3242;PD2940,3248,2939,3253,2940,3258,2943,3261; PU2779,3250;PD2261,3121; PU2260,3126;PD2779,3255; PU2777,3260;PD2259,3131; PU2257,3136;PD27768,1548,7530,1571,7540,1595,7550,1617,7560,1639,7567,1658,7573,1674, 7577,1687,7579,1695,7578,1699; PU7605,1566;PD7611,1585,7613,1605,7611,1623,7606,1640,7598,1654,7587,1666, 7573,1674,7557,1679,7540,1680,7523,1676,7505,1670,7487,1659,7471,1646, 7457,1630,7446,1612,7437,1593; PU7452,1626;PD7446,1612,7443,1597,7442,1582,7445,1566,7451,1551,7459,1537, 7470,1524,7482,1514,7497,1506,7512,1501,7527,1499,7543,1500,7557,1505, 7570,1512,7582,1521,7590,1533; PU5751,1208;PD6225,1453; PU6227,1448;PD5753,1203; PU5755,1199;PD6230,1443; PU6233,1439;PD5758,1195; PU5761,1191;PD6236,1435; PU5761,1191;PD5758,1195,5755,1199,5753,1203,5751,1208; PU5733,1228;PD5714,1242,5693,1253,5672,1260,5650,1263,5628,1261,5608,1256, 5590,1246,5575,1233,5563,1217,5555,1198,5552,1177,5552,1156,5557,1134, 5566,1113,5579,1093,5595,1076,5614,1062,5634,1051,5656,1044,5678,1041, 5699,1043,5719,1048,5738,1058,5753,1071,5764,1088,5772,1106,5776,1127, 5775,1149,5770,1170,5761,1191; PU5751,1207;PD5749,1211,5733,1228; PU5562,1122;PD5573,1102,5587,1084,5605,1068,5624,1056,5646,1048,5668,1043, 5689,1043,5710,1046,5729,1054,5746,1066,5759,1081,5769,1098,5775,1118, 5776,1139,5773,1161,5766,1182; PU5753,1072;PD5752,1074,5747,1080,5740,1088,5729,1099,5716,1112,5701,1126, 5684,1142,5667,1157,5649,1173,5632,1187,5616,1201,5603,1212,5591,1222, 5582,1228,5577,1232,5574,1232; PU5731,1229;PD5727,1229,5721,1225,5713,1219,5703,1210,5691,1200,5678,1187, 5665,1172,5651,1157,5638,1143,5626,1128,5616,1114,5607,1101,5601,1091, 5597,1083,5595,1078,5596,1075; PU6003,4386;PD5676,4477; PU5677,4482;PD6007,4390; PU6008,4394;PD5677,4488; PU5677,4493;PD6007,4399; PU6003,4405;PD5677,4499; PU6003,4405;PD6007,4399,6008,4394,6007,4390,6003,4386; PU6135,4422;PD6583,4666; PU6585,4661;PD6135,4417; PU6137,4413;PD6587,4656; PU6590,4651;PD6139,4409; PU6143,4406;PD6592,4647; PU6143,4406;PD6139,4409,6137,4413,6135,4417,6135,4422; PU6135,4425;PD6131,4431,6118,4447,6103,4460,6087,4469,6070,4475,6053,4478, 6037,4476,6022,4471,6008,4462,5997,4450,5989,4435,5985,4420; PU5984,4380;PD5984,4379,5989,4359,5996,4340,6007,4322,6020,4306,6035,4293, 6052,4284,6068,4278,6086,4275,6102,4277,6117,4282,6130,4291,6141,4303, 6149,4318,6154,4335,6156,4355,6155,4374,6150,4394,6145,4405; PU6117,4282;PD6103,4277,6088,4277,6073,4280,6057,4286,6042,4297,6028,4310, 6015,4326,6005,4344,5996,4363,5991,4382,5991,4383; PU5990,4416;PD5990,4420,5994,4437,6001,4451,6010,4463,6022,4471,6069,4376; PU6053,4368;PD6007,4460; PU5996,4442;PD6037,4360; PU6021,4352;PD6004,4386; PU6022,4471;PD6029,4472,6038,4470,6048,4464,6059,4455,6071,4443,6082,4428, 6093,4411,6103,4393,6111,4374,6118,4355,6123,4338,6126,4321,6127,4307, 6126,4296,6123,4287,6117,4282; PU6103,4393;PD6069,4376; PU6057,4400;PD6090,4416; PU6074,4438;PD6046,4424; PU6033,4447;PD6056,4458; PU6134,4409;PD6120,4402,6096,4390,6068,4375,6040,4362,6017,4350,6002,4342, 5996,4340; PU6005,4344;PD6069,4376; PU6078,4380;PD6015,4349; PU6030,4356;PD6086,4385; PU6094,4389;PD6051,4367; PU6822,1283;PD6416,1445; PU6419,1449;PD6826,1286; PU6828,1290;PD6422,1454; PU6424,1459;PD6830,1294; PU6831,1299;PD6426,1463; PU6831,1299;PD6830,1294,6828,1290,6826,1286,6822,1283; PU7014,1317;PD7427,1540; PU7427,1534;PD7016,1312; PU7018,1308;PD7427,1528; PU7427,1523;PD7020,1303; PU7023,1299;PD7428,1517; PU7023,1299;PD7020,1303,7018,1308,7016,1312,7014,1317; PU6859,1334;PD6842,1320,6830,1305; PU6816,1279;PD6811,1263,6808,1242,6810,1222,6816,1203,6825,1186,6839,1171, 6855,1160,6874,1153,6895,1149,6916,1149,6938,1153,6959,1162,6978,1173, 6995,1188,7009,1206,7019,1225,7026,1245,7028,1266,7027,1286,7022,1300; PU7015,1316;PD7011,1322,6998,1337,6981,1348,6962,1356,6942,1359,6920,1359, 6899,1355,6878,1346,6859,1334; PU6887,1150;PD6867,1155,6850,1164,6835,1176,6823,1192,6815,1210,6811,1229, 6811,1249,6815,1270,6819,1281; PU6831,1302;PD6835,1309,6850,1325,6868,1339,6887,1350,6908,1356,6929,1359, 6950,1358; PU6855,1332;PD6858,1333,6864,1330,6871,1325,6880,1317,6890,1307,6902,1294, 6915,1280,6927,1265,6939,1250,6950,1234,6960,1220,6969,1207,6975,1195, 6979,1186,6982,1180,6981,1176; PU7010,1324;PD7011,1320,7007,1314,7001,1306,6992,1296,6979,1284,6964,1271, 6948,1257,6930,1243,6912,1230,6894,1217,6877,1206,6862,1197,6848,1190, 6838,1185,6831,1184,6827,1184; PU2946,3597;PD2890,3369; PU2885,3373;PD2944,3605; PU2941,3609;PD2881,3376; PU2876,3379;PD2937,3611; PU2932,3608;PD2872,3381; PU2932,3608;PD2937,3611,2941,3609,2944,3605,2946,3597; PU3042,3686;PD3995,3816; PU3996,3811;PD3041,3681; PU3041,3676;PD3996,3806; PU3998,3801;PD3042,3672; PU3045,3667;PD3999,3795; PU3045,3667;PD3042,3672,3041,3676,3041,3681,3042,3686; PU3041,3685;PD3035,3706,3026,3727,3013,3746,2999,3761,2982,3773,2965,3781, 2948,3784,2930,3782,2914,3777,2899,3767,2886,3752,2876,3735,2870,3715, 2866,3693,2866,3670,2869,3646,2875,3624,2885,3603,2898,3584,2905,3576; PU2950,3548;PD2963,3546,2980,3547,2997,3553,3012,3563,3024,3577,3034,3595, 3041,3615,3045,3637,3045,3660,3044,3668; PU2980,3547;PD2965,3546,2950,3550; PU2910,3582;PD2907,3586,2896,3605,2887,3626,2881,3648,2877,3672,2877,3695, 2880,3717,2885,3737,2893,3754,2904,3767,2917,3777,2931,3783,2955,3665; PU2937,3661;PD2913,3775; PU2897,3759;PD2918,3657; PU2899,3653;PD2883,3730; PU2931,3783;PD2940,3782,2950,3777,2959,3767,2969,3753,2978,3736,2987,3717, 2994,3695,2999,3672,3003,3649,3005,3626,3005,3605,3004,3586,3000,3571, 2995,3558,2988,3551,2980,3547; PU2999,3672;PD2955,3665; PU2949,3694;PD2992,3701; PU2981,3730;PD2943,3724; PU2937,3753;PD2966,3758; PU3040,3682;PD3037,3681,3019,3676,2992,3670,2959,3663,2925,3657,2897,3651, 2877,3648,2869,3647; PU2881,3648;PD2955,3665; PU2966,3667;PD2894,3651; PU2913,3654;PD2977,3668; PU2988,3670;PD2939,3659; PU5565,3096;PD5433,2929; PU5429,2933;PD5565,3103; PU5562,3106;PD5425,2937; PU5421,2941;PD5558,3109; PU5551,3108;PD5417,2944; PU5551,3108;PD5558,3109,5562,3106,5565,3103,5565,3096; PU5665,3173;PD5656,3188,5644,3202,5631,3213,5615,3221,5598,3225,5581,3226, 5564,3224,5548,3219,5533,3210,5521,3199,5511,3185,5503,3169,5499,3152, 5499,3134,5501,3117,5507,3100,5513,3090; PU5555,3054;PD5557,3053,5574,3048,5591,3047,5608,3049,5624,3054,5639,3063, 5651,3074,5661,3089,5668,3104,5673,3121,5673,3139,5671,3156,5665,3173; PU5513,3189;PD5508,3179,5506,3167,5507,3154,5511,3140,5518,3126,5527,3113, 5538,3101; PU5562,3084;PD5567,3080,5583,3073,5599,3068,5614,3066,5628,3067,5640,3070, 5651,3076,5659,3084; PU5655,3080;PD5586,3137; PU5576,3126;PD5643,3071; PU5626,3067;PD5569,3113; PU5567,3115;PD5566,3116; PU5565,3097;PD5601,3068; PU5647,3070;PD5655,3080,5661,3092,5663,3106,5663,3121,5660,3136,5654,3152, 5645,3167,5634,3181,5621,3193,5607,3203,5592,3210,5577,3215,5562,3216, 5548,3215,5536,3211,5525,3203; PU5621,3193;PD5586,3137; PU5603,3122;PD5638,3177; PU5651,3157;PD5621,3108; PU5638,3094;PD5661,3131; PU5639,3206;PD5631,3202,5617,3188,5598,3166,5577,3140,5558,3113,5556,3110; PU5564,3114;PD5586,3137; PU5595,3151;PD5556,3110; PU5569,3129;PD5604,3165; PU5612,3178;PD5586,3151; PU2269,3687;PD1935,3460; PU1934,3466;PD2271,3694; PU2269,3698;PD1932,3471; PU1931,3476;PD2266,3702; PU2260,3703;PD1929,3482; PU2260,3703;PD2266,3702,2269,3698,2271,3694,2269,3687; PU2425,3740;PD2865,3686; PU2865,3681;PD2423,3735; PU2422,3731;PD2865,3676; PU2865,3671;PD2423,3726; PU2425,3721;PD2866,3665; PU2425,3721;PD2423,3726,2422,3731,2423,3735,2425,3740; PU2430,3759;PD2423,3788,2412,3815,2399,3840,2382,3860,2364,3876,2345,3887, 2325,3892,2306,3891,2287,3885,2271,3873,2257,3856,2245,3835,2237,3810, 2233,3782,2233,3753,2237,3724,2242,3702; PU2257,3663;PD2268,3643,2284,3623,2302,3607,2322,3596,2342,3591,2361,3591, 2379,3598,2396,3610,2410,3627,2421,3648,2429,3673,2433,3701,2433,3710; PU2432,3746;PD2430,3759; PU2305,3605;PD2287,3620,2271,3640,2257,3664,2257,3664; PU2243,3702;PD2239,3719,2235,3748,2235,3777,2239,3805,2246,3831,2257,3852, 2271,3870,2287,3883,2305,3890,2324,3892,2343,3888,2362,3878; PU2303,3891;PD2307,3888,2312,3879,2318,3865,2324,3847,2331,3824,2338,3798, 2344,3770,2351,3741,2356,3712,2361,3684,2365,3658,2367,3635,2368,3617, 2368,3603,2366,3595,2364,3592; PU2430,3761;PD2428,3757,2423,3752,2414,3747,2403,3741,2388,3736,2372,3731, 2354,3726,2335,3722,2316,3719,2298,3716,2281,3715,2266,3714,2254,3715, 2245,3716,2239,3719,2237,3722; PU4234,3240;PD4088,3722; PU4092,3723;PD4239,3236; PU4242,3236;PD4097,3724; PU4101,3725;PD4246,3238; PU4248,3240;PD4105,3727; PU4109,3729;PD4125,3675; PU4132,3652;PD4250,3246,4248,3240,4246,3238,4242,3236,4239,3236,4234,3240; PU4329,3225;PD4318,3242,4305,3257,4290,3269,4274,3279,4257,3284,4255,3285; PU4204,3275;PD4196,3270,4186,3257,4179,3242,4174,3225,4173,3206,4175,3187, 4180,3168,4189,3149,4199,3132,4213,3117,4228,3104,4244,3095,4261,3089, 4278,3087,4293,3089,4308,3095,4321,3104,4331,3116,4339,3131,4344,3149, 4345,3167,4343,3187,4338,3206,4329,3225; PU4194,3267;PD4188,3257,4185,3245,4185,3231,4187,3214,4192,3197,4200,3180, 4211,3162,4222,3146,4236,3131,4250,3118,4265,3108,4279,3101,4293,3098, 4305,3097,4315,3100,4324,3107; PU4310,3098;PD4259,3187; PU4246,3183;PD4295,3097; PU4277,3102;PD4232,3179; PU4219,3175;PD4253,3116; PU4295,3090;PD4306,3095,4314,3103,4321,3114,4325,3129,4326,3145,4325,3164, 4321,3182,4315,3202,4307,3220,4297,3238,4285,3253,4273,3266,4260,3276, 4254,3278; PU4302,3229;PD4259,3187; PU4272,3165;PD4313,3206; PU4322,3179;PD4285,3143; PU4298,3121;PD4326,3149; PU4327,3228;PD4319,3232,4302,3229,4278,3220,4251,3206,4226,3188,4205,3171, 4193,3156,4190,3146; PU4205,3171;PD4259,3187; PU4270,3197;PD4218,3182; PU4234,3194;PD4281,3208; PU4291,3218;PD4256,3208; PU4065,4474;PD4081,3908; PU4077,3909;PD4062,4479; PU4059,4480;PD4072,3910; PU4067,3910;PD4055,4481; PU4052,4480;PD4063,3910; PU4058,3910;PD4049,4475,4052,4480,4055,4481,4059,4480,4062,4479,4065,4474; PU3971,4551;PD3969,4533,3969,4515,3973,4497,3981,4481,3991,4466,4004,4454, 4018,4445,4033,4440; PU4079,4442;PD4085,4444,4100,4453,4114,4464,4126,4478,4134,4494,4140,4512, 4143,4530,4142,4549,4138,4566,4131,4583,4121,4597,4108,4609,4093,4618, 4077,4623,4060,4626,4043,4624,4027,4619,4011,4611,3997,4599,3986,4585, 3977,4569,3971,4551; PU4022,4444;PD4018,4447,4016,4453,4016,4463,4017,4475,4019,4489,4023,4505, 4028,4522,4034,4539,4041,4556,4049,4572,4057,4587,4065,4599,4072,4609, 4079,4616,4085,4619,4089,4620; PU4085,4619;PD4056,4532; PU4049,4529;PD4077,4614; PU4067,4603;PD4042,4527; PU4035,4524;PD4054,4582; PU4029,4620;PD4045,4624,4061,4625,4077,4622,4092,4616,4106,4606,4118,4594, 4127,4579,4134,4562,4138,4544,4138,4526,4136,4508,4130,4491,4122,4475, 4110,4462,4097,4451,4082,4443; PU4133,4499;PD4056,4532; PU4063,4554;PD4138,4522; PU4137,4547;PD4070,4576; PU4077,4597;PD4129,4576; PU4138,4504;PD4130,4499,4111,4499,4084,4504,4052,4513,4021,4525,3995,4538, 3978,4550,3973,4560; PU4028,4522;PD4056,4532; PU4075,4524;PD4048,4514; PU4070,4507;PD4094,4515; PU4114,4507;PD4096,4501; PU3633,4801;PD3986,4586; PU3984,4582;PD3647,4787; PU3655,4777;PD3981,4577; PU3979,4573;PD3661,4769; PU3665,4761;PD3977,4568; PU3606,4822;PD3606,4822,3609,4843,3610,4864,3608,4884,3603,4903,3596,4920, 3586,4935,3575,4946,3561,4954,3547,4957,3533,4957,3518,4952,3504,4944, 3491,4932,3480,4917,3477,4910; PU3478,4909;PD3480,4914,3491,4929,3504,4940,3518,4948,3533,4952,3547,4953, 3561,4949,3575,4942,3586,4931,3596,4917,3603,4901,3608,4883,3610,4863; PU3547,4957;PD3547,4955,3547,4949,3547,4940,3546,4927,3544,4911,3543,4893, 3541,4873,3538,4852,3536,4831,3536,4830; PU3609,4843;PD3604,4832,3589,4825; PU5839,3839;PD6026,4301; PU6030,4298;PD5840,3832; PU5842,3829;PD6033,4295; PU6037,4292;PD5845,3828; PU5848,3827;PD6041,4290; PU6045,4287;PD5853,3831,5848,3827,5845,3828,5842,3829,5840,3832,5839,3839; PU5814,3730;PD5626,3215; PU5622,3218;PD5812,3736; PU5809,3740;PD5617,3220; PU5611,3222;PD5805,3741; PU5800,3740;PD5606,3223; PU5800,3740;PD5805,3741,5809,3740,5812,3736,5814,3730; PU5895,3794;PD5892,3811,5886,3827,5878,3841,5872,3849; PU5840,3871;PD5830,3874,5816,3874,5803,3871,5791,3865,5780,3855,5770,3843, 5763,3829,5759,3813,5757,3796,5757,3778,5760,3761,5766,3745,5774,3731, 5780,3723; PU5815,3700;PD5822,3698,5836,3697,5849,3701,5861,3707,5872,3717,5882,3729, 5889,3743,5893,3759,5895,3776,5895,3794; PU5781,3724;PD5778,3729,5772,3743,5768,3758,5766,3774,5766,3792,5769,3808, 5774,3824,5781,3838,5790,3851,5800,3860,5811,3867,5823,3871,5835,3872, 5840,3871; PU5823,3871;PD5826,3786; PU5811,3783;PD5808,3866; PU5793,3854;PD5796,3780; PU5781,3777;PD5779,3834; PU5813,3874;PD5820,3873,5826,3869,5833,3861,5840,3851; PU5850,3827;PD5851,3823,5855,3807,5858,3789,5860,3772,5861,3755,5860,3740, 5858,3726,5855,3715,5850,3706,5845,3700,5839,3698; PU5861,3764;PD5826,3786; PU5825,3807;PD5859,3786; PU5855,3809;PD5841,3818; PU5838,3820;PD5825,3829; PU5824,3850;PD5839,3840; PU5895,3786;PD5891,3776,5877,3768,5855,3763,5828,3761,5802,3763,5779,3769, 5763,3777,5757,3787; PU5766,3774;PD5826,3786; PU5835,3780;PD5776,3769; PU5791,3765;PD5843,3775; PU5852,3769;PD5812,3762; PU5294,4373;PD5335,4329; PU5731,3903;PD5777,3853; PU5774,3849;PD5729,3898; PU5339,4318;PD5289,4372; PU5284,4371;PD5343,4306; PU5728,3892;PD5771,3845; PU5769,3841;PD5726,3887; PU5348,4295;PD5279,4369; PU5274,4368;PD5352,4283; PU5724,3881;PD5766,3836; PU5070,4524;PD5070,4506,5074,4488,5080,4472,5088,4457,5092,4451; PU5215,4483;PD5219,4495,5222,4514,5222,4532,5219,4550,5213,4566,5209,4573; PU5161,4611;PD5153,4613,5138,4612,5123,4608,5110,4600,5097,4589,5087,4576, 5079,4560,5073,4543,5070,4524; PU5078,4476;PD5075,4489,5074,4503,5077,4517,5082,4532,5090,4546,5099,4559, 5111,4571,5124,4581,5137,4588,5152,4592,5165,4594,5179,4593,5182,4592; PU5209,4573;PD5214,4562; PU5159,4594;PD5146,4519; PU5128,4517;PD5140,4589; PU5122,4579;PD5111,4514; PU5093,4512;PD5101,4562; PU5140,4612;PD5146,4611,5151,4607,5156,4599,5161,4588,5165,4574,5168,4558, 5171,4541,5173,4523,5173,4504,5173,4487,5171,4472; PU5167,4470;PD5146,4519; PU5149,4538;PD5172,4483; PU5173,4508;PD5152,4556; PU5155,4575;PD5171,4538; PU5220,4500;PD5216,4490,5210,4481; PU5142,4464;PD5134,4465,5120,4470,5107,4477,5095,4485,5085,4494,5078,4505, 5073,4516,5071,4527,5072,4538; PU5075,4510;PD5146,4519; PU5152,4505;PD5083,4496; PU5097,4483;PD5158,4491; PU5164,4477;PD5117,4471; PU5095,6288;PD5076,6297,5058,6305,5039,6312,5020,6317,5002,6322,4983,6325, 4966,6327,4949,6327,4933,6326,4919,6324,4905,6320,4893,6316,4882,6310, 4882,6309; PU5063,6064;PD5068,6063,5071,6062; PU5204,6069;PD5206,6070; PU5235,6126;PD5235,6128,5234,6140,5231,6153,5226,6165,5219,6179,5210,6192, 5200,6206,5189,6219,5176,6232,5161,6245,5146,6257,5130,6268,5112,6279, 5095,6288; PU5210,6079;PD5199,6074,5194,6073; PU5111,6080;PD5078,6090,5042,6104,5005,6122,4970,6142,4938,6165,4917,6181; PU4889,6299;PD4898,6302,4924,6303,4956,6300,4990,6293,5027,6282,5064,6267, 5101,6249,5135,6229,5166,6207,5192,6185,5212,6163,5227,6143,5234,6123, 5234,6123; PU5086,6293;PD5087,6289,5087,6282,5086,6272,5083,6258,5078,6242,5072,6223, 5065,6204,5057,6184,5048,6164,5040,6145,5031,6128,5023,6113,5016,6101, 5013,6097; PU4506,4671;PD4142,4549; PU4141,4554;PD4509,4677; PU4508,4681;PD4140,4559; PU4139,4564;PD4507,4685; PU4502,4688;PD4137,4569; PU4502,4688;PD4507,4685,4508,4681,4509,4677,4506,4671; PU4648,4685;PD5075,4551; PU5074,4546;PD4647,4681; PU4645,4676;PD5073,4542; PU5072,4537;PD4644,4672; PU4643,4667;PD5071,4532; PU4643,4667;PD4644,4672,4645,4676,4647,4681,4648,4685; PU4486,4714;PD4485,4698,4486,4693; PU4495,4659;PD4500,4651,4510,4638,4523,4628,4538,4621,4553,4616,4569,4615, 4585,4618,4601,4623,4615,4631,4627,4642,4637,4656,4643,4669; PU4647,4683;PD4648,4687,4650,4703,4648,4720,4643,4736,4635,4750,4624,4763, 4612,4773,4597,4780,4582,4785,4566,4786,4549,4784,4534,4778,4520,4770, 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302.500 L 142.020 300.520 L 141.740 298.220 L 141.540 295.700 L 141.440 293.040 L 141.440 290.380 L 141.540 287.780 L 141.760 285.360 L 142.060 283.220 L 142.420 281.420 L 142.880 280.040 L 143.360 279.160 L 143.880 278.760 L S 316.700 336.800 M 268.880 305.640 L S 268.700 305.900 M 316.740 337.080 L S 316.600 337.280 M 268.520 306.160 L S 268.320 306.420 M 316.420 337.420 L S 316.180 337.540 M 268.120 306.660 L S 267.920 306.900 M 315.780 337.560 L 316.180 337.540 L 316.420 337.420 L 316.600 337.280 L 316.740 337.080 L 316.700 336.800 L S 324.180 337.080 M 364.280 297.620 L S 363.980 297.460 M 323.820 337.100 L S 323.600 337.000 M 363.700 297.300 L S 363.420 297.140 M 323.380 336.860 L S 323.220 336.700 M 363.160 296.960 L S 362.900 296.780 M 323.160 336.420 L 323.220 336.700 L 323.380 336.860 L 323.600 337.000 L 323.820 337.100 L 324.180 337.080 L S 324.380 344.080 M 370.280 383.720 L S 370.540 383.440 M 324.480 343.760 L S 324.680 343.520 M 370.820 383.180 L S 371.120 382.940 M 324.940 343.340 L S 325.340 343.260 M 371.440 382.720 L S 325.340 343.260 M 324.940 343.340 L 324.680 343.520 L 324.480 343.760 L 324.380 344.080 L S 317.140 344.120 M 286.220 394.920 L S 286.540 395.080 M 317.480 344.200 L S 317.800 344.320 M 286.860 395.260 L S 287.160 395.440 M 318.100 344.480 L S 318.360 344.680 M 287.460 395.640 L S 318.360 344.680 M 318.100 344.480 L 317.800 344.320 L 317.480 344.200 L 317.140 344.120 L S 319.340 344.940 M 318.300 344.620 L S 317.240 344.120 M 317.000 344.020 L 316.020 343.300 L 315.200 342.460 L 314.580 341.520 L 314.200 340.500 L 314.060 339.480 L 314.160 338.480 L 314.500 337.520 L 314.560 337.420 L S 316.260 335.680 M 316.820 335.340 L 317.920 334.920 L 319.120 334.700 L 320.360 334.700 L 321.620 334.880 L 322.840 335.260 L 323.200 335.440 L S 325.280 336.860 M 325.760 337.360 L 326.380 338.320 L 326.760 339.320 L 326.900 340.340 L 326.800 341.340 L 326.460 342.300 L 325.880 343.160 L 325.740 343.300 L S 324.400 344.320 M 324.140 344.480 L 323.040 344.900 L 321.840 345.120 L 320.580 345.120 L 319.340 344.940 L S 326.880 340.820 M 326.840 340.040 L 326.540 339.280 L 326.020 338.540 L 325.280 337.840 L 324.340 337.220 L 324.100 337.100 L S 323.140 336.680 M 322.100 336.320 L 320.860 336.080 L 319.600 335.980 L 318.380 336.020 L 317.220 336.220 L 316.560 336.440 L S 314.880 337.460 M 314.700 337.600 L 314.260 338.280 L 314.060 339.000 L S 314.140 338.640 M 320.480 339.920 L S 320.720 338.980 M 314.580 337.740 L S 316.880 337.220 M 320.980 338.040 L S 321.220 337.120 M 317.040 336.280 L S 314.200 338.300 M 314.140 338.980 L 314.320 339.700 L 314.740 340.420 L 315.380 341.120 L 316.220 341.760 L 317.220 342.360 L 318.360 342.840 L 319.560 343.220 L 320.800 343.460 L 322.040 343.580 L 323.200 343.560 L 324.280 343.380 L 324.320 343.360 L S 324.740 343.240 M 325.200 343.080 L 325.940 342.660 L 326.460 342.140 L 326.760 341.520 L S 320.180 343.360 M 320.480 339.920 L S 318.900 339.600 M 318.600 342.940 L S 317.060 342.260 M 317.300 339.280 L S 315.720 338.960 M 315.520 341.240 L S 319.520 344.980 M 319.740 344.700 L 320.080 343.700 L 320.480 342.120 L 320.880 340.220 L 321.220 338.260 L 321.440 336.540 L 321.520 335.340 L 321.440 334.840 L S 321.480 336.180 M 320.480 339.920 L S 320.400 340.780 M 321.380 337.160 L S 321.200 338.400 M 320.320 341.640 L S 320.260 342.500 M 320.920 340.040 L S 471.960 493.040 M 446.120 494.460 L S 446.080 494.840 M 472.180 493.340 L S 472.200 493.660 M 446.020 495.200 L S 445.920 495.560 M 472.180 493.980 L S 471.960 494.320 M 445.800 495.940 L S 471.960 494.320 M 472.180 493.980 L 472.200 493.660 L 472.180 493.340 L 471.960 493.040 L S 472.180 491.600 M 472.680 490.240 L 473.400 489.000 L 474.320 487.940 L 475.400 487.060 L 476.600 486.440 L 477.880 486.080 L 479.200 486.000 L 480.480 486.180 L 481.680 486.660 L 482.780 487.380 L 483.720 488.320 L 484.440 489.460 L 484.960 490.760 L 485.220 492.140 L 485.240 493.580 L 484.980 495.000 L 484.500 496.340 L 483.780 497.580 L 482.860 498.660 L 481.780 499.520 L 480.580 500.140 L 479.300 500.500 L 477.980 500.600 L 476.700 500.400 L 475.480 499.940 L 474.400 499.200 L 473.460 498.260 L 472.720 497.120 L 472.220 495.820 L 471.960 494.440 L 471.960 494.340 L S 471.940 493.020 M 471.940 493.020 L 472.180 491.600 L S 479.800 486.060 M 479.040 486.040 L 478.240 486.320 L 477.460 486.860 L 476.740 487.660 L 476.080 488.660 L 475.500 489.860 L 475.060 491.180 L 474.760 492.560 L 474.580 494.000 L 474.580 495.400 L 474.720 496.720 L 475.020 497.900 L 475.440 498.920 L 476.000 499.700 L 476.640 500.260 L 477.380 500.540 L S 472.720 493.640 M 472.860 493.700 L 473.620 493.860 L 474.580 494.000 L 475.700 494.120 L 476.920 494.200 L 478.220 494.240 L 479.520 494.260 L 480.780 494.220 L 481.980 494.160 L 483.020 494.080 L 483.900 493.940 L 484.580 493.800 L 485.040 493.620 L 485.240 493.440 L S 479.200 500.520 M 480.220 500.240 L 481.180 499.680 L 482.040 498.880 L 482.760 497.860 L 483.340 496.660 L 483.720 495.340 L 483.900 493.940 L 483.900 492.520 L 483.680 491.120 L 483.260 489.820 L 482.660 488.640 L 481.920 487.640 L 481.040 486.860 L 480.060 486.320 L 479.040 486.040 L 477.980 486.060 L S 148.820 239.840 M 166.440 225.800 L S 166.220 225.540 M 148.640 239.620 L S 148.580 239.320 M 166.040 225.260 L S 165.880 224.980 M 148.560 238.960 L S 148.640 238.540 M 165.740 224.660 L S 148.640 238.540 M 148.560 238.960 L 148.580 239.320 L 148.640 239.620 L 148.820 239.840 L S 141.180 256.840 M 142.600 279.140 L S 142.900 279.000 M 141.460 256.560 L S 141.720 256.340 M 143.220 278.900 L S 143.540 278.820 M 141.980 256.140 L S 142.260 256.000 M 143.860 278.760 L S 142.260 256.000 M 141.980 256.140 L 141.720 256.340 L 141.460 256.560 L 141.180 256.840 L S 134.300 242.020 M 134.960 240.780 L 135.700 239.580 L 136.480 238.440 L 137.300 237.380 L 138.160 236.380 L 139.040 235.480 L 139.940 234.660 L 140.860 233.960 L 141.780 233.360 L 142.680 232.880 L 143.580 232.520 L 144.440 232.280 L 145.280 232.160 L 146.060 232.180 L 146.820 232.340 L 147.500 232.600 L 148.120 233.000 L 148.680 233.520 L 149.160 234.140 L 149.560 234.880 L 149.780 235.440 L S 150.240 240.520 M 150.160 241.120 L 149.960 242.380 L 149.660 243.660 L 149.280 244.960 L 148.820 246.260 L 148.280 247.540 L 147.680 248.820 L 147.000 250.060 L 146.280 251.260 L 145.500 252.400 L 144.680 253.460 L 143.820 254.460 L 142.940 255.360 L 142.200 256.020 L S 141.220 256.800 M 141.120 256.880 L 140.200 257.480 L 139.280 257.960 L 138.400 258.320 L 137.540 258.560 L 136.700 258.660 L 135.900 258.640 L 135.160 258.500 L 134.480 258.240 L 133.860 257.840 L 133.300 257.320 L 132.820 256.700 L 132.420 255.960 L 132.080 255.120 L 131.860 254.180 L 131.700 253.160 L 131.660 252.080 L 131.680 250.920 L 131.800 249.700 L 132.020 248.460 L 132.320 247.180 L 132.700 245.880 L 133.160 244.580 L 133.700 243.280 L 134.300 242.020 L S 135.500 258.580 M 134.940 258.420 L 134.420 258.120 L 133.980 257.680 L 133.620 257.160 L 133.300 256.500 L 133.080 255.740 L 132.920 254.880 L 132.840 253.920 L 132.860 252.900 L 132.940 251.800 L 133.100 250.620 L 133.320 249.420 L 133.640 248.160 L 134.020 246.880 L 134.460 245.580 L 134.980 244.280 L 135.540 243.000 L 136.160 241.740 L 136.820 240.520 L 137.540 239.340 L 138.280 238.220 L 139.040 237.160 L 139.820 236.200 L 140.620 235.300 L 141.420 234.520 L 142.220 233.840 L 143.000 233.280 L 143.760 232.820 L 144.500 232.480 L 145.200 232.280 L 145.860 232.200 L 146.480 232.260 L S 134.360 241.900 M 134.580 241.680 L 135.040 241.600 L 135.740 241.660 L 136.640 241.860 L 137.700 242.200 L 138.880 242.680 L 140.160 243.240 L 141.460 243.900 L 142.740 244.620 L 143.960 245.360 L 145.060 246.120 L 146.000 246.840 L 146.760 247.500 L 147.280 248.080 L 147.580 248.580 L 147.620 248.940 L S 147.960 232.880 M 148.600 233.580 L 148.920 234.720 L 148.960 236.280 L 148.680 238.180 L 148.460 239.020 L S 148.300 239.600 M 148.100 240.360 L 147.260 242.740 L 146.180 245.220 L 144.880 247.720 L 143.440 250.120 L 141.920 252.340 L 140.360 254.300 L 138.800 255.900 L 137.360 257.120 L 136.040 257.880 L 134.900 258.160 L 134.020 257.940 L S 350.020 192.520 M 362.400 205.480 L S 362.740 205.340 M 350.080 192.220 L S 350.340 192.120 M 363.100 205.200 L S 363.480 205.080 M 350.680 192.100 L S 351.220 192.280 M 363.860 204.980 L S 351.220 192.280 M 350.680 192.100 L 350.340 192.120 L 350.080 192.220 L 350.020 192.520 L S 346.700 194.860 M 344.440 194.440 L 342.320 193.840 L 340.380 193.040 L 338.720 192.100 L 337.400 191.040 L 336.460 189.920 L 335.940 188.760 L 335.860 187.620 L 336.240 186.540 L 337.040 185.560 L 338.240 184.720 L 339.800 184.040 L 341.640 183.560 L 343.720 183.300 L 345.920 183.260 L 348.200 183.460 L 350.440 183.860 L 352.580 184.480 L 354.500 185.260 L 356.160 186.200 L 357.480 187.260 L 358.420 188.380 L 358.940 189.540 L 359.020 190.680 L 358.660 191.760 L 357.860 192.740 L 356.660 193.600 L 355.100 194.260 L 355.500 573.980 L 217.340 574.240 L 216.000 574.560 L 214.560 574.900 L 213.060 575.280 L 211.580 575.640 L 210.140 576.020 L 208.820 576.380 L 207.680 576.680 L 206.740 576.960 L 206.040 577.180 L 205.620 577.320 L 205.500 577.400 L S 210.180 567.000 M 208.860 567.660 L 208.680 567.820 L S 207.680 568.680 M 206.740 569.880 L 206.040 571.340 L 205.600 572.940 L 205.460 574.660 L 205.620 576.400 L 206.060 578.100 L 206.780 579.700 L 207.720 581.160 L 208.900 582.380 L 209.940 583.120 L S 210.060 583.220 M 210.220 583.340 L 211.680 584.000 L 213.180 584.340 L 214.680 584.320 L 216.120 583.980 L S 215.400 584.200 M 215.780 583.880 L 216.060 583.240 L 216.220 582.300 L 216.260 581.100 L 216.180 579.700 L 215.980 578.120 L 215.680 576.440 L 215.300 574.720 L 214.800 573.040 L 214.260 571.440 L 213.680 570.020 L 213.080 568.780 L 212.460 567.820 L 211.880 567.140 L 211.360 566.800 L 210.900 566.780 L S 298.100 476.940 M 286.400 501.680 L S 286.720 501.740 M 298.460 476.860 L S 298.740 476.920 M 287.020 501.820 L S 287.400 501.780 M 299.020 477.040 L S 299.220 477.280 M 288.460 500.280 L S 299.220 477.280 M 299.020 477.040 L 298.740 476.920 L 298.460 476.860 L 298.100 476.940 L S 300.660 477.540 M 299.240 477.320 L S 298.060 476.960 M 297.900 476.900 L 296.680 476.280 L 295.620 475.480 L 295.320 475.160 L S 307.920 470.120 M 308.020 470.300 L 308.360 471.380 L 308.380 471.940 L S 304.940 476.840 M 304.800 476.920 L 303.500 477.340 L 302.100 477.560 L 300.660 477.540 L S 307.940 470.120 M 307.940 470.120 L S 297.040 474.420 M 297.480 474.620 L 298.780 475.060 L 300.160 475.360 L 301.580 475.540 L 303.000 475.580 L 304.320 475.480 L 305.540 475.240 L 306.240 475.000 L S 303.000 475.580 M 301.440 472.560 L S 299.980 473.180 M 301.180 475.520 L S 299.240 475.180 M 298.520 473.800 L S 297.060 474.400 M 297.100 474.460 L S 301.560 477.580 M 302.320 477.180 L 302.880 476.000 L 303.180 474.180 L 303.160 472.020 L 303.140 471.840 L S 301.580 472.840 M 301.660 472.460 L S 302.400 472.140 M 302.040 473.760 L S 302.520 474.660 M 303.140 471.840 L S 349.960 272.040 M 357.180 271.320 L S 365.440 270.460 M 378.660 269.120 L S 378.580 268.800 M 365.340 270.180 L S 357.100 271.040 M 349.900 271.780 L S 349.960 271.500 M 357.020 270.760 L S 365.240 269.900 M 378.520 268.500 L S 378.500 268.180 M 365.140 269.600 L S 356.940 270.480 M 350.060 271.220 L S 350.300 270.920 M 356.860 270.220 L S 365.060 269.320 M 378.480 267.860 L S 350.300 270.920 M 350.060 271.220 L 349.960 271.500 L 349.900 271.780 L 349.960 272.040 L S 342.920 264.780 M 344.480 264.380 L 346.000 264.280 L 347.400 264.500 L 348.620 265.000 L 349.640 265.780 L 350.400 266.820 L 350.880 268.060 L 351.060 269.460 L 350.980 270.340 L S 350.420 272.680 M 349.760 274.080 L 348.780 275.560 L 347.580 276.900 L 346.200 278.080 L 344.700 279.020 L 343.140 279.700 L 341.580 280.100 L 340.060 280.200 L 338.660 279.980 L 337.440 279.480 L 336.420 278.680 L 335.660 277.660 L 335.180 276.400 L 335.000 275.000 L 335.140 273.500 L 335.420 272.520 L S 343.120 264.800 M 344.300 264.720 L 345.420 264.940 L 346.440 265.420 L 347.340 266.180 L 348.060 267.160 L 348.600 268.340 L 348.940 269.660 L 349.020 271.100 L 348.900 272.580 L 348.540 274.040 L 347.960 275.420 L 347.200 276.700 L 346.280 277.780 L 345.240 278.680 L 344.100 279.300 L S 349.220 274.940 M 348.580 275.740 L 347.700 276.420 L 346.660 276.920 L 345.480 277.260 L 344.200 277.400 L 342.880 277.340 L 341.560 277.080 L 340.300 276.640 L 339.140 276.020 L 338.140 275.260 L 337.320 274.380 L 336.720 273.440 L 336.360 272.440 L 336.340 272.320 L S 336.320 278.580 M 336.180 278.100 L 336.300 277.380 L 336.680 276.480 L 337.300 275.420 L 338.140 274.240 L 339.180 272.960 L 340.360 271.680 L 341.640 270.400 L 342.980 269.200 L 344.320 268.120 L 345.600 267.180 L 346.800 266.460 L 347.840 265.940 L 348.700 265.680 L 349.340 265.660 L 349.740 265.900 L S 466.060 456.540 M 449.960 463.360 L S 450.100 463.660 M 466.360 456.720 L S 466.500 456.980 M 450.220 463.960 L S 450.340 464.260 M 466.600 457.240 L S 466.540 457.580 M 450.420 464.580 L S 466.540 457.580 M 466.600 457.240 L 466.500 456.980 L 466.360 456.720 L 466.060 456.540 L S 467.760 449.600 M 469.060 448.920 L 470.420 448.460 L 471.840 448.260 L 473.220 448.320 L 474.520 448.620 L 475.700 449.180 L 476.720 449.940 L 477.500 450.920 L 478.060 452.040 L 478.340 453.280 L 478.360 454.580 L 478.100 455.900 L 477.560 457.180 L 476.800 458.380 L 475.800 459.440 L 474.640 460.320 L 473.340 461.020 L 471.960 461.480 L 470.560 461.680 L 469.180 461.620 L 467.860 461.320 L 466.680 460.760 L 465.680 459.980 L 465.440 459.700 L S 464.040 456.000 M 464.040 455.360 L 464.300 454.040 L 464.840 452.760 L 465.600 451.560 L 466.600 450.500 L 467.760 449.600 L S 474.980 460.100 M 473.900 460.720 L 472.700 461.120 L 471.460 461.280 L 470.200 461.200 L 468.980 460.880 L 467.840 460.320 L 466.840 459.580 L 466.000 458.640 L 466.000 458.640 L S 464.920 456.240 M 464.780 455.160 L 464.840 453.940 L 465.160 452.740 L 465.720 451.620 L 466.480 450.640 L 467.420 449.840 L S 466.660 456.720 M 467.020 456.480 L 468.120 455.840 L 469.340 455.180 L 470.620 454.500 L 471.920 453.840 L 473.200 453.220 L 474.400 452.660 L 475.480 452.200 L 476.400 451.840 L 477.100 451.600 L 477.600 451.500 L 477.840 451.520 L S 468.820 449.020 M 469.540 448.800 L 470.320 448.800 L 471.140 449.060 L 471.960 449.540 L 472.760 450.220 L 473.480 451.100 L 474.120 452.120 L 474.640 453.240 L 475.040 454.440 L 475.300 455.640 L 475.380 456.840 L 475.320 457.960 L 475.080 458.960 L 474.700 459.800 L 474.200 460.460 L 473.560 460.920 L S 216.000 641.540 M 202.880 624.520 L S 202.680 624.780 M 215.760 641.680 L S 215.480 641.740 M 202.500 625.020 L S 202.280 625.240 M 215.180 641.780 L S 214.800 641.740 M 202.060 625.440 L S 214.800 641.740 M 215.180 641.780 L 215.480 641.740 L 215.760 641.680 L 216.000 641.540 L S 217.740 654.560 M 216.040 653.440 L 214.560 652.140 L 213.320 650.720 L 212.360 649.240 L 211.760 647.720 L 211.500 646.260 L 211.600 644.900 L 212.080 643.700 L 212.880 642.680 L 214.020 641.920 L 214.640 641.680 L S 216.180 641.300 M 217.020 641.200 L 218.780 641.280 L 220.640 641.640 L 222.500 642.300 L 224.320 643.200 L 226.000 644.320 L 227.500 645.620 L 228.740 647.040 L 229.680 648.520 L 230.300 650.040 L 230.560 651.500 L 230.440 652.860 L 229.980 654.060 L 229.160 655.080 L 228.040 655.840 L 226.640 656.360 L 225.020 656.560 L 223.260 656.480 L 221.400 656.120 L 219.540 655.460 L 217.740 654.560 L S 230.440 652.900 M 230.420 652.060 L 230.020 651.100 L 229.280 650.060 L 228.240 648.980 L 226.900 647.880 L 225.340 646.840 L 223.620 645.860 L 221.800 645.000 L 219.940 644.300 L 218.140 643.760 L 216.440 643.420 L 214.920 643.300 L 213.620 643.400 L 212.620 643.700 L 211.940 644.200 L 211.620 644.880 L S 212.380 643.240 M 211.940 644.200 L 211.860 645.320 L 212.120 646.580 L 212.740 647.920 L 213.660 649.320 L 214.880 650.680 L 216.320 651.980 L 217.960 653.160 L 219.700 654.180 L 221.500 655.000 L 223.280 655.580 L 224.960 655.900 L 226.500 655.940 L 227.840 655.720 L 228.900 655.240 L 229.680 654.520 L S 218.480 654.960 M 218.800 654.940 L 219.220 654.660 L 219.700 654.180 L 220.220 653.480 L 220.800 652.620 L 221.360 651.600 L 221.920 650.500 L 222.440 649.320 L 222.920 648.120 L 223.320 646.960 L 223.620 645.860 L 223.840 644.880 L 223.940 644.060 L 223.920 643.420 L 223.800 643.000 L 223.580 642.800 L S 367.800 402.460 M 362.840 402.900 L S 362.920 403.160 M 368.080 402.640 L S 368.000 402.860 M 362.980 403.420 L S 363.020 403.700 M 367.760 403.080 L S 367.180 403.360 M 363.040 403.960 L S 367.180 403.360 M 367.760 403.080 L 368.000 402.860 L 368.080 402.640 L 367.800 402.460 L S 368.260 408.280 M 366.940 407.980 L 366.320 407.740 L S 364.280 398.440 M 364.680 398.140 L 365.820 397.600 L 367.080 397.260 L 368.420 397.120 L 369.800 397.200 L 371.120 397.480 L 372.380 397.980 L 373.500 398.660 L 374.100 399.180 L S 375.440 405.160 M 375.120 405.740 L 374.360 406.600 L 373.380 407.320 L 372.240 407.860 L 370.980 408.220 L 369.620 408.360 L 368.260 408.280 L S 366.000 400.080 M 366.540 400.060 L 367.840 400.120 L 369.180 400.280 L 370.520 400.520 L 371.800 400.860 L 372.980 401.280 L 374.000 401.740 L 374.780 402.200 L S 375.420 405.060 M 375.360 405.180 L 374.680 406.000 L 373.760 406.680 L 372.680 407.220 L 371.460 407.600 L 370.140 407.760 L 368.780 407.760 L 367.440 407.540 L 366.600 407.300 L S 368.140 408.260 M 368.100 407.900 L 368.180 406.740 L 368.400 405.000 L 368.720 402.900 L 368.740 402.840 L S 368.760 402.660 M 369.080 400.760 L 369.440 398.940 L 369.740 397.700 L 369.920 397.220 L S 247.260 571.820 M 220.940 574.160 L S 221.000 574.460 M 247.520 572.080 L S 247.640 572.360 M 221.040 574.780 L S 221.080 575.080 M 247.720 572.640 L S 247.660 572.940 M 221.100 575.400 L S 247.660 572.940 M 247.720 572.640 L 247.640 572.360 L 247.520 572.080 L 247.260 571.820 L S 253.660 576.960 M 252.220 576.560 L 250.880 575.960 L 249.680 575.200 L 248.680 574.320 L 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466.640 265.960 M 452.560 293.720 L S 452.300 293.520 M 466.400 265.740 L S 466.140 265.500 M 452.080 293.300 L S 451.840 293.060 M 465.900 265.260 L S 451.840 293.060 M 452.080 293.300 L 452.300 293.520 L 452.560 293.720 L 452.800 293.900 L S 443.480 303.660 M 442.540 302.060 L 441.860 300.360 L 441.460 298.660 L 441.360 296.980 L 441.540 295.440 L 442.020 294.060 L 442.780 292.900 L 443.760 292.000 L 444.960 291.420 L 446.320 291.160 L 447.780 291.220 L 449.300 291.620 L 450.800 292.360 L 451.880 293.120 L S 452.780 293.880 M 453.560 294.620 L 454.700 296.080 L 455.620 297.700 L 456.300 299.400 L 456.700 301.100 L 456.820 302.760 L 456.620 304.320 L 456.140 305.700 L 455.400 306.860 L 454.940 307.280 L S 452.420 308.500 M 451.860 308.600 L 450.400 308.540 L 448.880 308.120 L 447.380 307.400 L 445.940 306.400 L 444.620 305.120 L 443.480 303.660 L S 456.820 302.760 M 456.700 301.240 L 456.280 299.680 L 455.600 298.120 L 454.660 296.640 L 453.500 295.280 L 452.180 294.100 L 450.740 293.120 L 449.240 292.420 L 447.720 292.000 L 446.280 291.900 L 444.920 292.080 L 443.740 292.580 L 442.740 293.340 L 442.000 294.380 L 441.540 295.600 L 441.360 297.000 L S 444.000 291.860 M 443.760 292.260 L 443.740 292.960 L 443.920 293.920 L 444.300 295.120 L 444.880 296.480 L 445.600 297.980 L 446.460 299.560 L 447.420 301.160 L 448.440 302.700 L 449.500 304.120 L 450.520 305.400 L 451.500 306.440 L 452.400 307.260 L 452.760 307.500 L S 443.720 304.000 M 444.120 304.400 L 444.700 304.640 L 445.460 304.680 L 446.360 304.540 L 447.360 304.220 L 448.420 303.720 L 449.520 303.100 L 450.600 302.340 L 451.600 301.480 L 452.540 300.560 L 453.320 299.620 L 453.940 298.700 L 454.380 297.800 L 454.620 297.000 L 454.640 296.300 L 454.460 295.740 L S 230.860 315.860 M 244.960 307.320 L S 244.660 307.120 M 230.460 315.760 L S 230.300 315.520 M 244.360 306.900 L S 244.100 306.660 M 230.260 315.220 L S 230.460 314.760 M 243.860 306.420 L S 230.460 314.760 M 230.260 315.220 L 230.300 315.520 L 230.460 315.760 L 230.860 315.860 L S 226.280 312.620 M 227.780 312.460 L 229.260 312.480 L 230.640 312.680 L 231.760 313.040 L S 234.520 315.460 M 234.740 316.120 L 234.760 317.100 L 234.500 318.080 L 233.940 319.040 L 233.120 319.940 L 232.080 320.760 L 230.840 321.440 L 229.460 321.960 L 228.000 322.320 L 226.500 322.500 L 225.020 322.460 L 223.620 322.260 L 222.360 321.860 L 221.280 321.300 L 220.440 320.580 L 219.840 319.740 L 219.520 318.820 L 219.500 317.860 L 219.780 316.860 L 220.320 315.900 L 221.140 315.000 L 222.200 314.200 L 223.420 313.500 L 224.800 312.980 L 226.280 312.620 L S 234.580 315.560 M 234.500 315.460 L S 230.840 314.280 M 230.280 314.260 L 228.880 314.340 L 227.420 314.560 L 225.940 314.880 L 224.500 315.300 L 223.180 315.800 L 222.000 316.380 L 221.020 317.000 L 220.280 317.620 L 219.800 318.240 L 219.600 318.840 L 219.680 319.380 L S 220.480 315.700 M 220.040 316.420 L 219.880 317.180 L 220.000 317.940 L 220.380 318.680 L 221.040 319.380 L 221.920 320.000 L 223.000 320.540 L 224.240 320.940 L 225.600 321.220 L 227.020 321.360 L 228.440 321.340 L 229.800 321.180 L 231.060 320.880 L 232.180 320.440 L 233.100 319.880 L 233.780 319.240 L S 226.580 322.480 M 227.660 322.100 L 228.660 321.020 L 229.440 319.380 L 229.860 317.460 L 229.860 315.960 L S 229.860 315.560 M 229.860 315.540 L 229.460 313.920 L 228.700 312.840 L 227.700 312.460 L S 452.900 233.420 M 462.660 249.860 L S 462.960 249.800 M 453.120 233.300 L S 453.400 233.320 M 463.280 249.760 L S 463.620 249.740 M 453.720 233.380 L S 454.120 233.560 M 463.960 249.740 L S 454.120 233.560 M 453.720 233.380 L 453.400 233.320 L 453.120 233.300 L 452.900 233.420 L S 445.640 230.560 M 443.760 229.240 L 442.080 227.760 L 440.640 226.220 L 439.540 224.640 L 438.780 223.120 L 438.400 221.680 L 438.420 220.380 L 438.840 219.300 L 439.640 218.460 L 440.800 217.880 L 442.260 217.620 L 443.980 217.640 L 445.880 217.980 L 447.880 218.620 L 449.920 219.520 L 451.920 220.660 L 453.600 221.840 L S 458.740 231.880 M 458.720 231.920 L 457.920 232.760 L 456.760 233.340 L 455.300 233.600 L 454.160 233.580 L S 452.880 233.440 M 451.680 233.220 L 449.680 232.600 L 447.640 231.700 L 445.640 230.560 L S 444.000 217.640 M 445.860 218.000 L 447.800 218.620 L 449.800 219.540 L 451.760 220.660 L 453.600 222.000 L S 458.560 231.780 M 458.520 231.920 L 457.740 232.760 L 456.640 233.340 L 455.220 233.600 L 454.160 233.580 L S 458.700 231.860 M 458.520 231.920 L 457.880 231.780 L 456.920 231.380 L 455.620 230.760 L 454.080 229.960 L 452.320 228.980 L 450.420 227.880 L 448.480 226.680 L 446.540 225.440 L 444.680 224.220 L 442.980 223.040 L 441.500 221.960 L 440.300 221.020 L 439.440 220.260 L 438.920 219.700 L 438.800 219.380 L S 445.420 230.420 M 445.060 229.620 L 445.260 228.220 L 446.000 226.400 L 447.160 224.480 L 448.560 222.720 L 450.000 221.400 L 451.260 220.740 L 452.140 220.800 L S 353.760 407.960 M 324.420 454.900 L S 324.760 455.000 M 354.120 407.920 L S 354.400 408.000 M 325.100 455.140 L S 325.420 455.280 M 354.660 408.140 L S 354.820 408.420 M 325.740 455.440 L S 354.820 408.420 M 354.660 408.140 L 354.400 408.000 L 354.120 407.920 L 353.760 407.960 L S 358.860 399.600 M 364.060 383.080 L S 366.880 374.100 M 367.720 371.420 L S 367.380 371.380 M 366.600 373.860 L S 363.780 382.860 M 358.500 399.700 L S 358.200 399.680 M 363.520 382.620 L S 366.340 373.640 M 367.040 371.340 L S 366.720 371.260 M 366.060 373.400 L S 363.260 382.400 M 357.920 399.580 L S 357.680 399.360 M 363.000 382.180 L S 365.780 373.160 M 366.400 371.180 L S 357.680 399.360 M 357.920 399.580 L 358.200 399.680 L 358.500 399.700 L 358.860 399.600 L S 356.800 399.080 M 357.540 399.140 L S 359.120 399.440 M 359.180 399.460 L 360.260 399.920 L 361.200 400.540 L 361.980 401.320 L 362.560 402.180 L 362.920 403.140 L 363.040 404.120 L 362.920 405.120 L 362.560 406.060 L 362.000 406.940 L 361.220 407.700 L 360.280 408.340 L 359.200 408.800 L 358.040 409.100 L 356.820 409.200 L 355.600 409.100 L 354.940 408.940 L S 353.140 408.220 M 352.420 407.720 L 351.640 406.960 L 351.060 406.080 L 350.700 405.140 L 350.580 404.140 L 350.700 403.160 L 351.060 402.220 L 351.620 401.340 L 352.400 400.560 L 353.340 399.940 L 354.420 399.460 L 355.580 399.180 L 356.800 399.080 L S 352.880 408.060 M 353.160 408.220 L S 354.940 408.940 M 354.980 408.960 L 356.160 409.120 L 357.360 409.100 L 358.540 408.900 L 359.660 408.500 L 360.660 407.940 L 361.520 407.240 L 362.200 406.420 L 362.660 405.500 L 362.920 404.520 L 362.920 403.540 L 362.700 402.580 L 362.240 401.700 L 361.580 400.880 L 360.740 400.200 L S 362.940 404.040 M 356.800 404.140 L S 356.800 405.380 M 362.740 405.300 L S 362.100 406.560 M 356.780 406.640 L S 356.780 407.900 M 360.840 407.820 L S 363.040 404.180 M 362.620 403.900 L 361.320 403.640 L 359.320 403.480 L 356.960 403.400 L 354.560 403.440 L 352.520 403.580 L 351.120 403.800 L 350.580 404.080 L S 355.740 403.400 M 356.800 404.140 L S 358.340 404.120 M 357.300 403.400 L S 358.960 403.460 M 359.880 404.080 L S 361.420 404.060 M 360.700 403.580 L S 356.640 399.080 M 356.260 399.560 L 355.940 400.740 L 355.760 402.440 L 355.760 404.400 L 355.900 406.300 L 356.180 407.900 L 356.560 408.900 L 356.980 409.180 L S 356.760 409.140 M 356.800 404.140 L S 356.540 403.960 M 356.500 408.800 L S 356.240 408.100 M 356.280 403.760 L S 356.000 403.580 M 355.980 406.900 L S 236.660 363.160 M 254.800 371.820 L S 254.940 371.500 M 236.460 362.740 L S 236.500 362.440 M 255.080 371.200 L S 255.240 370.900 M 236.640 362.200 L S 237.020 362.040 M 255.420 370.600 L S 237.020 362.040 M 236.640 362.200 L 236.500 362.440 L 236.460 362.740 L 236.660 363.160 L S 233.080 355.480 M 228.460 322.240 L S 228.140 322.300 M 232.780 355.580 L S 232.460 355.620 M 227.820 322.360 L S 227.500 322.400 M 232.160 355.640 L S 231.840 355.620 M 227.180 322.440 L S 231.840 355.620 M 232.160 355.640 L 232.460 355.620 L 232.780 355.580 L 233.080 355.480 L S 233.460 355.300 M 234.300 355.300 L 235.500 355.540 L 236.600 355.960 L 237.580 356.580 L 238.400 357.380 L 239.000 358.300 L 239.380 359.320 L 239.540 360.400 L 239.440 361.500 L 239.320 361.900 L S 237.760 364.520 M 236.840 365.260 L 235.760 365.880 L 234.560 366.280 L 233.340 366.480 L 232.100 366.480 L 230.900 366.240 L 229.800 365.820 L 228.820 365.200 L 228.000 364.400 L 227.400 363.480 L 227.000 362.460 L 226.860 361.380 L 226.960 360.280 L 227.300 359.200 L 227.860 358.200 L 228.620 357.280 L 229.560 356.520 L 230.640 355.920 L 231.640 355.560 L S 238.660 357.740 M 238.420 357.520 L 237.980 357.420 L 237.360 357.460 L 236.580 357.640 L 235.660 357.940 L 234.660 358.340 L 233.580 358.860 L 232.500 359.440 L 231.460 360.080 L 230.460 360.760 L 229.580 361.420 L 228.840 362.080 L 228.260 362.700 L 227.880 363.240 L 227.700 363.700 L 227.740 364.040 L S 228.040 362.980 M 233.200 360.900 L S 233.700 360.200 M 228.700 362.220 L S 229.720 361.320 M 234.180 359.500 L S 234.680 358.820 M 231.260 360.200 L S 228.000 357.980 M 227.520 358.800 L 227.240 359.700 L 227.180 360.660 L 227.360 361.600 L 227.760 362.540 L 228.380 363.400 L 229.180 364.180 L 230.140 364.820 L 231.200 365.300 L 232.360 365.640 L 233.540 365.780 L 234.700 365.720 L 235.820 365.500 L 236.820 365.080 L 237.700 364.520 L 237.720 364.480 L S 236.340 365.320 M 233.200 360.900 L S 231.920 361.420 M 234.940 365.700 L S 233.340 365.760 M 230.620 361.940 L S 229.340 362.460 M 231.400 365.380 L S 235.620 365.920 M 236.120 365.560 L 236.500 365.020 L 236.760 364.320 L 236.880 363.480 L 236.880 363.440 L S 236.780 362.060 M 236.700 361.560 L 236.420 360.540 L 236.000 359.520 L 235.460 358.580 L 234.840 357.700 L 234.180 356.960 L 233.460 356.360 L 232.740 355.940 L 232.020 355.720 L 231.360 355.700 L 230.780 355.860 L S 235.160 358.120 M 233.200 360.900 L S 233.980 362.000 M 235.880 359.320 L S 236.460 360.700 M 234.760 363.100 L S 235.540 364.200 M 236.460 362.920 L S 413.700 302.600 M 442.080 300.960 L S 441.960 300.640 M 413.340 302.340 L S 413.200 302.060 M 441.860 300.320 L S 441.760 300.000 M 413.140 301.760 L S 413.300 301.460 M 441.680 299.680 L S 413.300 301.460 M 413.140 301.760 L 413.200 302.060 L 413.340 302.340 L 413.700 302.600 L S 404.980 307.140 M 403.780 306.360 L 402.720 305.440 L 401.860 304.400 L 401.200 303.280 L 400.800 302.140 L 400.660 301.000 L 400.780 299.900 L 401.160 298.920 L 401.780 298.060 L 402.640 297.360 L 403.660 296.860 L 404.860 296.580 L 406.140 296.520 L 407.500 296.680 L 408.840 297.060 L 410.140 297.640 L 411.340 298.420 L 412.400 299.340 L 413.260 300.380 L 413.680 301.120 L S 414.340 302.900 M 414.460 303.800 L 414.340 304.880 L 413.960 305.880 L 413.340 306.740 L 412.480 307.420 L 411.440 307.920 L 410.260 308.200 L 408.980 308.260 L 407.620 308.100 L 406.280 307.720 L 404.980 307.140 L S 401.760 298.080 M 402.580 297.400 L 403.600 296.900 L 404.780 296.620 L 406.060 296.560 L 407.400 296.720 L 408.740 297.100 L 410.040 297.680 L 411.240 298.440 L 412.300 299.360 L 413.180 300.400 L 413.640 301.160 L S 414.300 302.880 M 414.420 303.780 L 414.340 304.860 L 413.980 305.840 L 413.360 306.700 L S 413.980 305.840 M 413.720 305.920 L 413.240 305.840 L 412.540 305.640 L 411.640 305.320 L 410.600 304.880 L 409.440 304.360 L 408.200 303.740 L 406.920 303.080 L 405.700 302.400 L 404.520 301.700 L 403.480 301.040 L 402.580 300.440 L 401.880 299.900 L 401.400 299.460 L 401.140 299.140 L 401.140 298.940 L S 405.000 307.140 M 405.160 306.700 L 405.660 305.580 L 406.460 303.980 L 407.420 302.140 L 408.420 300.340 L 409.260 298.860 L 409.860 297.900 L 410.100 297.640 L S 440.680 461.520 M 441.960 460.940 L 443.300 460.580 L 444.660 460.460 L 445.980 460.580 L 447.200 460.920 L 448.280 461.500 L 449.200 462.300 L 449.900 463.240 L 450.360 464.340 L 450.560 465.520 L 450.480 466.760 L 450.160 468.000 L 449.580 469.180 L 448.760 470.280 L 447.760 471.240 L 446.600 472.020 L 445.320 472.620 L 443.980 472.980 L 442.620 473.100 L 441.320 472.980 L 440.080 472.620 L 439.000 472.040 L 438.080 471.260 L 437.380 470.300 L 2 -9 15.49 1.17 -8 2 9 15.88 0.96 -8 2 9 14.54 0.90 -8 -2 -9 17.33 1.27 8 2 -9 15.33 1.35 -8 3 -9 4.19 0.81 8 -3 -9 2.58 0.54 8 -3 -9 3.55 0.29 -8 -3 9 3.56 0.75 8 -3 -9 4.21 0.62 -8 -3 9 4.48 0.58 8 3 -9 4.13 0.69 -8 -3 -9 3.70 0.67 8 3 -9 3.82 0.79 8 -3 9 4.10 0.80 -8 -3 -9 2.98 0.60 -8 3 9 4.52 0.37 -8 3 9 4.53 0.38 8 3 -9 4.97 0.91 8 4 9 4.37 0.47 8 -4 -9 3.38 0.57 -8 -4 9 2.10 0.63 -8 4 -9 3.08 0.75 -8 -4 9 3.44 0.61 8 -4 -9 3.74 0.61 8 -4 9 3.81 0.84 8 4 -9 2.88 0.73 8 4 -9 4.21 0.74 -8 -4 -9 3.45 0.66 -8 -4 -9 4.23 0.68 8 5 9 -0.04 0.17 -8 -5 9 -0.37 0.34 -8 -5 9 -0.11 0.28 8 -5 -9 0.30 0.28 -8 5 -9 -0.18 0.33 8 -5 -9 -0.20 0.28 -8 5 -9 -0.10 0.29 -8 -5 -9 -0.04 0.31 8 5 -9 -0.20 0.35 -8 -5 -9 0.00 0.25 8 -5 9 -0.25 0.34 8 5 -9 -0.03 0.29 -8 6 -9 8.93 1.28 -8 -6 9 7.59 1.01 -8 6 -9 8.20 0.98 -8 -6 9 8.03 1.28 8 -6 -9 9.83 0.94 8 6 -9 7.39 1.20 8 -6 9 8.85 1.35 -8 -6 -9 8.91 1.02 -8 -7 9 14.45 1.71 -8 7 -9 17.02 1.74 8 -7 -9 15.12 1.25 -8 -7 9 14.90 1.46 8 -7 9 14.18 1.72 -8 -7 -9 16.44 1.39 8 7 -9 12.66 1.60 -8 8 -9 4.08 1.02 -8 8 -9 2.54 0.59 8 -8 -9 3.87 0.74 -8 -8 9 3.50 1.11 8 -8 9 1.47 0.75 8 8 -9 3.42 0.99 -8 -8 -9 3.08 0.76 -8 -9 9 0.06 0.64 8 -9 -9 0.05 0.44 -8 -9 -9 -0.05 0.44 8 -9 9 0.16 0.60 -9 0 -9 -0.27 0.24 -9 0 9 0.02 0.28 9 0 -9 -0.05 0.24 9 0 9 -0.01 0.25 9 0 -9 0.00 0.25 -9 0 -9 -0.18 0.29 9 0 -9 0.36 0.36 9 -1 -9 0.92 0.41 9 -1 -9 1.93 0.55 -9 -1 9 1.76 0.54 9 1 9 1.19 0.43 9 -1 -9 1.38 0.37 -9 1 -9 2.29 0.63 -9 1 -9 1.98 0.59 9 1 -9 0.66 0.46 9 -1 9 1.33 0.50 -9 1 9 2.07 0.46 -9 -1 -9 0.59 0.38 -9 -1 -9 1.16 0.49 9 1 -9 1.29 0.42 9 1 -9 1.78 0.53 -9 2 -9 0.29 0.35 -9 -2 9 0.55 0.36 -9 2 -9 0.17 0.38 9 -2 -9 -0.12 0.22 9 -2 -9 -0.08 0.20 9 -2 -9 0.25 0.34 9 2 9 -0.14 0.24 -9 -2 -9 -0.19 0.24 9 2 -9 -0.07 0.28 -9 2 9 0.07 0.18 9 2 -9 0.09 0.26 -9 -2 -9 0.24 0.36 9 2 -9 0.14 0.38 9 -2 9 -0.23 0.29 9 -3 -9 20.72 1.07 -9 -3 9 20.50 1.61 9 3 9 19.43 1.23 -9 3 -9 17.14 1.58 9 -3 -9 16.11 1.30 -9 -3 9 18.98 1.23 9 -3 -9 18.66 1.33 9 -3 9 17.95 1.58 -9 -3 -9 19.34 1.46 9 3 -9 17.59 1.59 -9 -3 -9 17.55 1.39 -9 3 9 18.26 1.03 9 3 -9 23.00 1.55 -9 3 9 20.12 1.07 9 4 9 0.55 0.30 9 -4 -9 0.58 0.21 -9 -4 9 1.09 0.42 -9 4 -9 0.87 0.53 9 -4 -9 0.79 0.39 -9 -4 9 0.45 0.44 9 -4 -9 0.65 0.35 9 4 -9 0.37 0.33 -9 -4 -9 0.39 0.34 9 4 -9 0.29 0.40 9 -4 9 0.03 0.36 -9 -4 -9 0.38 0.39 9 -5 -9 9.60 0.99 -9 5 -9 11.73 1.18 -9 -5 9 12.82 1.43 -9 -5 9 12.67 1.17 -9 5 -9 11.47 1.40 9 5 -9 8.91 1.09 9 -5 9 10.09 1.38 -9 -5 -9 11.20 1.12 9 5 -9 9.60 1.30 9 -6 -9 1.85 0.55 -9 6 -9 1.29 0.63 -9 -6 9 1.97 0.61 -9 -6 9 1.69 0.75 9 6 -9 1.32 0.68 9 -6 9 1.78 0.74 -9 -6 -9 2.17 0.61 -9 -7 9 10.79 1.27 -9 7 -9 12.43 1.57 -9 -7 9 13.16 1.67 9 -7 -9 10.23 1.09 9 7 -9 11.78 1.56 -9 -7 -9 11.83 1.25 9 -7 9 10.61 1.56 -9 8 -9 1.39 0.75 9 -8 -9 0.49 0.44 -9 -8 9 1.09 0.82 -9 -8 -9 0.74 0.53 9 -8 9 0.29 0.64 9 8 -9 -0.14 0.46 9 -9 -9 2.29 0.77 -9 -9 9 1.13 0.82 -9 -9 -9 2.82 0.81 9 -9 9 2.93 1.09 10 0 9 -0.12 0.28 10 0 -9 0.15 0.27 -10 0 9 -0.21 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-0.24 1.32 -17 -6 -10 0.31 1.51 17 -6 -10 -0.04 1.06 -17 -6 10 1.52 1.47 17 6 10 -1.16 1.02 -17 6 -10 0.23 1.23 17 -6 11 4.12 1.90 17 6 -11 4.01 1.92 -17 -6 -11 4.76 2.08 17 -6 -11 4.16 1.75 -17 -6 11 4.50 2.04 -17 6 -11 4.33 1.98 17 -6 12 0.40 1.63 -17 -6 -12 -0.17 1.32 17 6 -12 3.11 1.98 17 -6 -12 1.21 1.55 -17 6 -12 4.95 2.18 -17 -6 12 1.56 1.84 -17 -6 -13 12.12 2.96 17 6 -13 10.64 2.85 17 -6 13 10.64 2.81 17 -6 -13 5.27 2.16 -17 6 -13 8.85 2.65 18 6 0 74.93 5.15 18 6 0 81.96 5.72 -18 -6 0 80.04 5.39 -18 6 0 65.94 4.73 18 -6 0 69.21 4.93 -18 6 1 5.40 1.51 -18 -6 -1 2.93 1.50 18 -6 1 2.34 1.37 18 6 -1 2.85 1.36 18 6 -1 4.96 1.75 18 6 1 2.65 1.38 18 6 1 2.31 1.40 18 -6 -1 4.67 1.51 -18 -6 1 2.53 1.39 -18 6 -1 1.68 1.20 -18 -6 -2 77.68 5.41 18 -6 2 85.27 6.97 -18 6 2 76.72 4.93 18 6 -2 69.91 5.10 18 6 -2 74.75 5.62 18 -6 2 82.27 5.35 18 6 2 71.84 5.11 18 6 2 71.98 5.51 -18 6 -2 72.38 4.97 -18 -6 2 80.39 5.50 18 -6 -2 75.16 5.07 18 6 -3 2.67 1.36 18 6 -3 2.90 1.54 -18 -6 -3 1.31 1.30 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384.400 264.160 L 384.160 265.240 L 384.000 266.400 L 383.940 267.620 L 383.940 268.840 L 384.040 270.020 L 384.220 271.100 L 384.480 272.060 L 384.800 272.840 L 385.160 273.440 L 385.580 273.800 L 386.000 273.940 L S 403.500 493.660 M 383.740 502.220 L S 383.940 502.500 M 403.860 493.820 L S 403.980 494.080 M 384.100 502.800 L S 384.240 503.100 M 404.020 494.360 L S 403.840 494.760 M 384.340 503.420 L S 403.840 494.760 M 404.020 494.360 L 403.980 494.080 L 403.860 493.820 L 403.500 493.660 L S 414.820 488.340 M 426.960 479.600 L S 434.060 474.480 M 438.260 471.440 L S 438.040 471.220 M 433.940 474.180 L S 426.820 479.320 M 414.500 488.220 L S 414.240 488.040 M 426.700 479.020 L S 433.800 473.900 M 437.840 470.980 L S 437.640 470.720 M 433.660 473.600 L S 426.560 478.740 M 414.020 487.840 L S 413.880 487.580 M 426.440 478.460 L S 433.540 473.300 M 437.480 470.440 L S 413.880 487.580 M 414.020 487.840 L 414.240 488.040 L 414.500 488.220 L 414.820 488.340 L S 406.900 487.540 M 408.220 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C :3X$7W9%.S!EceteErggbt@i}sq/ C1$.^"7[#5 C1&71)?(P@eblQval{mjQ!%5N3 C!;0S!&546.58)! %9-6&1597ec{(~pbctuu_d~nts\C%#: 4_5';4<8?& uJup|}jWfd ;etfe?pupwg|tbpry;0>0>]!.)'i_r5|,llaarxtgqu_dyw}a[lj$26 3 .21n_ 0"AFX xeeunuyfq}Rurymtn{D~bf65 ?.?4"jO9t@lfe~Odwquov`Ozyhf|n>./C,"2V Q}doF~Uh}diVdqvqqkD{}tfovS"&3}e aotz|g0G}didpO|Xgzasr}<"!0S<#7Y-3U20 1&8,1(4KmfqbDxjvdoYulfhkbyzt<u.=!> *:<58 Oymolsoab^E>?;BH| 5)5;6;./Oqfx6 ?=0x?09^_ UWd4?'S]x_329c.&:+,++lOF*Rb`BG -+1*>98%+" #=(,&35!CuE1$4'}OxravqY~VI4&PuRqOYoR= '!;=7 <)&>3'tFHA yQ5xN**" #<+mxlauLMF11.b] :%<.-: 3251JVbkTiBZ)6.n'?%16*$2z<'r)EU d|1ik.vok~#bsz}j.pke{&C Mt3"80  .bKzlgvr( <&=6lmq4 f'sg~egDuiedrVx` 0vrot|kO4,r 4nBrdplHc`nNq_ '-!es)0o~uqt \k"&>27#aic`lnO9$4>0!az|\';( .0<-e|_v{or2E0)ta9EZN4!9x5IC+#-9:k{' ?$;etj0fq{ |HI;gv:61L0;#'/1}5181om$;lti cmth>\Y,.6=''j:9 0&::&*$AORz AzonZI^U ++1E_Gh~-Z1ERAFURE <$oVP_QCNRATGXF]^[hWAVE]T@WDX Bh&IFF@NRATGSLX^[kTYPE}ArnX>:f][TFRNBKP^\BnPVSIV\Oy^UDi ?E2DIFTRNRUH\\Kk_YMITYq_Z]:li'\AUTI\GSTB[PAFBQjREFI^KZQ[Cshubot sHE]U\YS[ ?:oS_g13=1NG]e/TQULACGRA@F\QAsxkzag|sHELT\QV[ <$oS_]@UTINWq@DZZ]CATI_@o\UFRRTkLshelhz|cXELD_YM[  =$=>gAEFICUqC@RUZk--=TA]_yE; -*`EFINUCP]A\Sf~nWVVZ]ETal|JRVXVPTIONBdXUWEIJYZWTbl %=7RWb*"_W-*VOODNU]D^QUITsOEUWYCEDO^nlCONVT_ZY_^Q\r FQMD^KCrARURPJSW-7*ONf WITXvFPDTO JKB_WWRNHWODYC\f~sdXVEb3#:0OLVo0AA$SS[ONOV#=ulnCGQYWpf~ Y]@BSTONLYWABSQ\CULLEG\Wbl)RG-RSGT UZTP^TIS-:YYADTLEVA^ZG[APECH^XMU_VREFATMFY_^C*');xREFYd&\QNTr FQML^GBPASED=$YZwg~ABKAGWL[STICP]BIQR_UTTGGSTWBLARWKPKCHRyEBASEDO^vRZDr=$VPRBORS ROCUU_Naa|TQFR}(*%xBEV|-_-ARUER-:5;<j@EFINUqZGmWFZBERBKEGJWZZTS=:oREFD_Kj\CobU''*,ORQf/ ;*REVGZQnUAirFASZYDlSG#:m@\VINE\]oEjoTA^~ORREF=:fKPFINEoBCoGcgFACY_\oWG*afix:fw-8REFY@]m_AlSOODNU]GmV^nVITRUH-;n\UVY^ULSrCKFDBQYd-UhA^L-*BKRZVWh_SSHYHBGCh]AX8:oBUl!_RLSmSHIFDKBkTTWN=$=:X[VP-*nOD_]oCITEr]OWU\=:*'=7MSY~&nLYPEnSYMB_B4>iVMOMSYZPj_FSTTX-:iT@Y]oSITEnW\QSDoI-*QZ__oK[TEFBOSGnB:*UATOMSITEo{o[E\mORHA[YF>3ATO]qCYLSjADPrDW@U9;U 2&5BZCo^["UPSNCY-:fWC[TgSITEo]LYYUECYMU\Z\HZ^TQTY-*nOD_]oCITErROYSoV\k/<2bAFOMSXZUoJWUZNEME^ZjV_YSG-*QZYTiB_CEDIB^\TUBoQSSE@SBL=:ok<^USIFEDICAKQQEfUROUP=$xZ~]#a(6I8cUs-*c\z\eQNIUd-:~i ?  eO^YD c=?Lrv   eQ^YT-*fh 2 uANDP$ahiv-*r*   dO^YD =:Dpfx8v    cR[IJ-*n~3  uANY\=:}Dc   dP@YD>>pnh*   uDCAD =9z*fyv :`  mWW_U-*cm :xsai $t       uA^G]#:xqh:uISOUXLCr=3tc  :k   aVXIS-*hpx  *uISOSO\R` :mr *s  uP@Y D=>zc  : eO^XD ?3ha x :wr{x2hg\2OCQB[c-*cs    =`buA\I\-*cr>`cuA\IS-*hop  uISBSQf"fx= c  eQ^YJ-*c s?    uA^Gnahiv>=Iy  eQ^YJ$E8~sah {_G_CA]Rb-*hlx<c {^G\CA\Mj-*hrx  'qhyk$suIBOSPXUd=${{ gT[^ *D=$xrheYAZ*pfxxCP_T*a-8hbf  gYSOSQ\Sr #?xs*l   b_SOWWZVr<$ss:f v  uANIT<;fqx  9rqih;cuISOVVYCr4:q bh d_FXMQ]Wf*-*hch eISO VR\ic`<*cm   {Q\XD5*u;ah{YC]NQBSc*oKCvBh  l^FO[PTVa<;ms*qhk;r gRY^D>2hay uTyOCALSb-*hlx 8xf1SO*ySALCr#={q   _ ( xnc<*cm    uANY P=;q aB uIS_SALC b?2Bpp xh$x u fYAZCQBZ`-*hmx *xr`\@[CPBRa-*cu ?pn{q>z dANI\-;fw~ uY]_CALSb-7Bbh  eYCZ SO\Sg$ahDRhp*q aISOZRYSr#:sc*xs   uANY P<$xqh=Bzuah   uICAVALCc=:xb y9hzuIBASALCb>3qcy ?qsuICAZALCc5;{c  ;iw}q;z dANIR-;mz  aAScD?2}ae lc2)iiTk$P-*cv  eQ^Y*ybD=$zup   dX]_CAARgB}cn  eQ^YJ$LLio$q  uANY  Uc`w-*x|:g]@] D}w;>hox:avgl:fq{]F]Wcg#?=3U^OP-;qQD_]oSITHnO[YC_of)QS.-*ATO]qGQDThTNISOn{m>>ATO]qE]DRoUNISOndq=:ATB\qFYDUok&ZE,um-*qTCYUkBITEP@[J[lfn-*qWDW\iDITEP_GC_oeo-'qTD_]oy!?)AZcSe d;}]Y_g#rucc N][  pG CGWvOQ^i*c\ WGF A\B TODS>fmy EIAHMUZUBCBKVY^hnpDSY@W \UAFEI]GTC$8s{l **gixd?*f#ruc}ZW@TA]TGVQUDM_WL]UO[ JUUAT[EAOAU  -;kAIWCQ]]^T] 2y     -*f:f   :`-*n    $a  <$~    :  ?2n  *a  =*c *a     =$z*a    'a =$t  ;a  <$s   ;g  =:c:    89Ig #q92w  "`   <$s   8a  =*c *a    4    ;`  ==c  8y   <8s :.0442(17) 0.0088(13) -0.0019(13) 0.0035(12) C13 0.0259(12) 0.0188(11) 0.0233(12) -0.0043(9) -0.0022(10) -0.0006(9) C14 0.0253(12) 0.0202(11) 0.0265(12) -0.0025(10) -0.0034(10) -0.0023(9) C15 0.0247(13) 0.0242(12) 0.0379(15) 0.0007(11) 0.0017(11) -0.0013(10) C16 0.0441(16) 0.0207(13) 0.0431(16) 0.0002(11) 0.0077(14) -0.0051(11) C17 0.0334(16) 0.0493(19) 0.066(2) 0.0204(17) -0.0182(16) -0.0139(14) C18 0.0501(19) 0.0297(15) 0.060(2) -0.0099(14) 0.0246(16) -0.0038(14) C19 0.0224(15) 0.0168(14) 0.0112(13) -0.0021(12) 0.000 0.000 C20 0.0294(12) 0.0156(10) 0.0223(12) -0.0045(9) -0.0007(10) 0.0008(9) C21 0.0209(11) 0.0245(12) 0.0134(10) -0.0007(9) 0.0007(9) 0.0005(9) C22 0.0268(12) 0.0288(12) 0.0183(11) -0.0009(9) -0.0005(10) -0.0048(10) C23 0.0253(12) 0.0404(15) 0.0194(12) -0.0021(11) 0.0003(10) -0.0056(11) N4 0.0227(10) 0.0160(9) 0.0172(9) -0.0027(7) -0.0012(7) -0.0013(8) O1 0.0293(11) 0.0170(10) 0.0331(12) -0.0044(9) 0.0038(9) 0.0006(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni C19 1.856(3) . ? Ni C1 1.923(2) 4_565 ? Ni C1 1.923(2) . ? Ni Cl 2.2160(9) . ? P1 F3 1.578(2) . ? P1 F3 1.579(2) 2_675 ? P1 F1 1.5818(19) . ? P1 F1 1.5818(19) 2_675 ? P1 F2 1.605(2) . ? P1 F2 1.605(2) 2_675 ? N1 C1 1.359(3) . ? N1 C2 1.394(3) . ? N1 C9 1.446(3) . ? N2 C1 1.350(3) . ? N2 C3 1.386(3) . ? N2 C13 1.464(3) . ? N3 C14 1.459(3) . ? N3 C15 1.470(3) . ? C2 C3 1.334(4) . ? C4 C5 1.395(4) . ? C4 C9 1.397(4) . ? C4 C10 1.515(4) . ? C5 C6 1.386(4) . ? C6 C7 1.390(4) . ? C6 C11 1.512(4) . ? C7 C8 1.393(4) . ? C8 C9 1.393(4) . ? C8 C12 1.509(4) . ? C13 C14 1.511(3) . ? C15 C18 1.530(4) . ? C15 C16 1.526(3) . ? C15 C17 1.538(4) . ? C19 N4 1.358(3) 4_565 ? C19 N4 1.358(3) . ? C20 N4 1.460(3) . ? C21 C21 1.395(5) 4_565 ? C21 C22 1.389(3) . ? C21 N4 1.391(3) . ? C22 C23 1.381(4) . ? C23 C23 1.409(6) 4_565 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C19 Ni C1 90.92(7) . 4_565 ? C19 Ni C1 90.92(7) . . ? C1 Ni C1 178.16(13) 4_565 . ? C19 Ni Cl 180.0 . . ? C1 Ni Cl 89.08(7) 4_565 . ? C1 Ni Cl 89.08(7) . . ? F3 P1 F3 95.5(2) . 2_675 ? F3 P1 F1 91.29(12) . . ? F3 P1 F1 90.21(13) 2_675 . ? F3 P1 F1 90.20(13) . 2_675 ? F3 P1 F1 91.29(12) 2_675 2_675 ? F1 P1 F1 177.78(18) . 2_675 ? F3 P1 F2 88.72(13) . . ? F3 P1 F2 175.73(14) 2_675 . ? F1 P1 F2 90.16(12) . . ? F1 P1 F2 88.23(11) 2_675 . ? F3 P1 F2 175.73(14) . 2_675 ? F3 P1 F2 88.71(13) 2_675 2_675 ? F1 P1 F2 88.23(11) . 2_675 ? F1 P1 F2 90.16(12) 2_675 2_675 ? F2 P1 F2 87.04(16) . 2_675 ? C1 N1 C2 110.9(2) . . ? C1 N1 C9 127.31(19) . . ? C2 N1 C9 121.8(2) . . ? C1 N2 C3 111.3(2) . . ? C1 N2 C13 126.4(2) . . ? C3 N2 C13 122.3(2) . . ? C14 N3 C15 116.1(2) . . ? N2 C1 N1 104.2(2) . . ? N2 C1 Ni 125.56(17) . . ? N1 C1 Ni 129.99(17) . . ? C3 C2 N1 106.6(2) . . ? C2 C3 N2 107.0(2) . . ? C5 C4 C9 117.4(2) . . ? C5 C4 C10 120.1(2) . . ? C9 C4 C10 122.5(2) . . ? C4 C5 C6 122.0(3) . . ? C7 C6 C5 118.3(2) . . ? C7 C6 C11 121.1(3) . . ? C5 C6 C11 120.6(3) . . ? C6 C7 C8 122.3(3) . . ? C9 C8 C7 117.3(3) . . ? C9 C8 C12 121.8(2) . . ? C7 C8 C12 120.8(3) . . ? C8 C9 C4 122.6(2) . . ? C8 C9 N1 119.2(2) . . ? C4 C9 N1 118.0(2) . . ? N2 C13 C14 111.8(2) . . ? N3 C14 C13 108.3(2) . . ? N3 C15 C18 108.3(2) . . ? N3 C15 C16 106.1(2) . . ? C18 C15 C16 109.2(2) . . ? N3 C15 C17 112.8(2) . . ? C18 C15 C17 110.5(3) . . ? C16 C15 C17 109.8(2) . . ? N4 C19 N4 106.0(3) 4_565 . ? N4 C19 Ni 126.99(14) 4_565 . ? N4 C19 Ni 126.99(14) . . ? C21 C21 C22 121.85(15) 4_565 . ? C21 C21 N4 106.16(12) 4_565 . ? C22 C21 N4 132.0(2) . . ? C23 C22 C21 116.4(2) . . ? C22 C23 C23 121.71(15) . 4_565 ? C19 N4 C21 110.83(19) . . ? C19 N4 C20 124.9(2) . . ? C21 N4 C20 124.19(19) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_at data_i8702 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H10 Cu O9 S' _chemical_formula_weight 249.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.9527(2) _cell_length_b 6.0838(2) _cell_length_c 10.6318(4) _cell_angle_alpha 77.268(2) _cell_angle_beta 82.386(2) _cell_angle_gamma 72.515(2) _cell_volume 357.30(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1314 _cell_measurement_theta_min 3.58 _cell_measurement_theta_max 31.28 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 2.321 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 254 _exptl_absorpt_coefficient_mu 3.365 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'SADABS, Sheldrick (2003)' _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (600 frames), at \f = 90.00 \% (600 frames), at \f = 180 \% (600 frames) and at \f = 270 \% (600 frames). Frame width = 0.30 \& in \w. Data is merged, corrected for decay, and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS APEX diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 836.6 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1 _diffrn_reflns_number 2166 _diffrn_reflns_av_R_equivalents 0.0141 _diffrn_reflns_av_sigmaI/netI 0.0234 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 25.02 _reflns_number_total 1205 _reflns_number_gt 1096 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, Bruker (2002)' _computing_cell_refinement 'SHELXTL, Sheldrick (2001)' _computing_data_reduction 'SHELXTL, Sheldrick (2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL, Sheldrick (2001)' _computing_publication_material 'SHELXTL, Sheldrick (2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.0709P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1205 _refine_ls_number_parameters 143 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0244 _refine_ls_R_factor_gt 0.0214 _refine_ls_wR_factor_ref 0.0594 _refine_ls_wR_factor_gt 0.0580 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_restrained_S_all 1.075 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.0000 0.5000 0.5000 0.00806(15) Uani 1 2 d S . . Cu2 Cu 0.0000 0.0000 1.0000 0.00858(15) Uani 1 2 d S . . S1 S 0.37455(11) 0.01361(10) 0.71412(6) 0.00758(17) Uani 1 1 d . . . O1 O 0.0193(5) 0.2435(4) 0.4173(2) 0.0185(5) Uani 1 1 d . . . H1A H -0.077(8) 0.207(7) 0.408(4) 0.030(13) Uiso 1 1 d . . . H1B H 0.136(7) 0.167(6) 0.396(3) 0.022(10) Uiso 1 1 d . . . O2 O 0.2965(4) 0.5341(4) 0.4055(2) 0.0166(5) Uani 1 1 d . . . H2A H 0.416(9) 0.421(8) 0.398(4) 0.060(14) Uiso 1 1 d . . . H2B H 0.322(8) 0.650(8) 0.387(4) 0.052(14) Uiso 1 1 d . . . O3 O 0.1483(4) 0.1848(4) 1.0737(2) 0.0128(4) Uani 1 1 d . . . H3A H 0.227(6) 0.126(6) 1.126(3) 0.011(9) Uiso 1 1 d . . . H3B H 0.218(6) 0.273(6) 1.022(4) 0.026(10) Uiso 1 1 d . . . O4 O 0.1520(4) -0.2901(3) 1.1173(2) 0.0126(4) Uani 1 1 d . . . H4A H 0.090(8) -0.308(7) 1.170(4) 0.043(16) Uiso 1 1 d . . . H4B H 0.303(8) -0.328(7) 1.121(4) 0.040(11) Uiso 1 1 d . . . O5 O 0.2032(3) 0.2474(3) 0.68322(17) 0.0119(4) Uani 1 1 d . . . O6 O 0.3259(3) -0.0953(3) 0.84923(17) 0.0110(4) Uani 1 1 d . . . O7 O 0.3628(3) -0.1380(3) 0.62631(17) 0.0120(4) Uani 1 1 d . . . O8 O 0.6160(3) 0.0434(3) 0.69941(18) 0.0111(4) Uani 1 1 d . . . O9 O 0.6294(4) -0.4328(3) 1.1245(2) 0.0136(4) Uani 1 1 d . . . H9A H 0.653(7) -0.571(7) 1.126(4) 0.038(11) Uiso 1 1 d . . . H9B H 0.690(7) -0.417(6) 1.181(4) 0.028(11) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0074(3) 0.0074(2) 0.0101(2) -0.00328(17) 0.00172(18) -0.00310(17) Cu2 0.0087(3) 0.0085(2) 0.0087(2) -0.00132(17) -0.00163(18) -0.00247(17) S1 0.0065(3) 0.0072(3) 0.0083(3) -0.0015(2) 0.0005(2) -0.0012(2) O1 0.0066(12) 0.0187(11) 0.0341(13) -0.0167(9) 0.0016(10) -0.0020(10) O2 0.0109(11) 0.0095(10) 0.0270(12) -0.0027(9) 0.0066(8) -0.0031(9) O3 0.0138(11) 0.0146(10) 0.0113(10) 0.0003(8) -0.0053(10) -0.0061(8) O4 0.0094(12) 0.0154(10) 0.0115(11) -0.0005(8) -0.0001(9) -0.0032(8) O5 0.0103(10) 0.0096(9) 0.0117(9) -0.0003(7) -0.0007(8) 0.0020(7) O6 0.0123(10) 0.0091(8) 0.0086(9) 0.0003(7) 0.0020(8) -0.0013(7) O7 0.0105(10) 0.0135(9) 0.0138(9) -0.0065(7) -0.0023(8) -0.0026(7) O8 0.0080(10) 0.0124(9) 0.0142(9) -0.0036(7) -0.0001(8) -0.0043(7) O9 0.0166(11) 0.0082(10) 0.0156(11) -0.0024(8) -0.0017(9) -0.0023(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.921(2) . ? Cu1 O1 1.921(2) 2_566 ? Cu1 O2 1.956(2) 2_566 ? Cu1 O2 1.956(2) . ? Cu1 O5 2.4099(17) . ? Cu1 O5 2.4099(17) 2_566 ? Cu2 O3 1.956(2) 2_557 ? Cu2 O3 1.956(2) . ? Cu2 O4 1.9638(19) . ? Cu2 O4 1.9638(19) 2_557 ? Cu2 O6 2.3618(18) 2_557 ? Cu2 O6 2.3618(18) . ? S1 O7 1.4707(19) . ? S1 O5 1.4772(17) . ? S1 O6 1.4736(18) . ? S1 O8 1.4856(19) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 O1 180.0 . 2_566 ? O1 Cu1 O2 90.40(10) . 2_566 ? O1 Cu1 O2 89.60(10) 2_566 2_566 ? O1 Cu1 O2 89.60(10) . . ? O1 Cu1 O2 90.40(10) 2_566 . ? O2 Cu1 O2 180.0 2_566 . ? O1 Cu1 O5 93.46(8) . . ? O1 Cu1 O5 86.54(8) 2_566 . ? O2 Cu1 O5 88.11(8) 2_566 . ? O2 Cu1 O5 91.89(8) . . ? O1 Cu1 O5 86.54(8) . 2_566 ? O1 Cu1 O5 93.46(8) 2_566 2_566 ? O2 Cu1 O5 91.89(8) 2_566 2_566 ? O2 Cu1 O5 88.11(8) . 2_566 ? O5 Cu1 O5 180.0 . 2_566 ? O3 Cu2 O3 180.00(11) 2_557 . ? O3 Cu2 O4 88.11(9) 2_557 . ? O3 Cu2 O4 91.89(9) . . ? O3 Cu2 O4 91.89(9) 2_557 2_557 ? O3 Cu2 O4 88.11(9) . 2_557 ? O4 Cu2 O4 180.00(9) . 2_557 ? O3 Cu2 O6 92.20(8) 2_557 2_557 ? O3 Cu2 O6 87.80(8) . 2_557 ? O4 Cu2 O6 92.29(8) . 2_557 ? O4 Cu2 O6 87.71(8) 2_557 2_557 ? O3 Cu2 O6 87.80(8) 2_557 . ? O3 Cu2 O6 92.20(8) . . ? O4 Cu2 O6 87.71(8) . . ? O4 Cu2 O6 92.29(8) 2_557 . ? O6 Cu2 O6 180.0 2_557 . ? O7 S1 O5 110.97(10) . . ? O7 S1 O6 110.21(11) . . ? O5 S1 O6 109.39(10) . . ? O7 S1 O8 108.83(11) . . ? O5 S1 O8 108.65(11) . . ? O6 S1 O8 108.74(11) . . ? S1 O5 Cu1 138.49(11) . . ? S1 O6 Cu2 132.14(10) . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 0.380 _refine_diff_density_min -0.376 _refine_diff_density_rms 0.078 4,2122,5369,2118,5368,2114; PU5450,2195;PD5444,2188,5441,2170,5440,2144,5443,2115,5447,2086,5454,2062, 5462,2047,5469,2042; PU5393,2066;PD5406,2056,5421,2049,5438,2045,5455,2044,5473,2046,5490,2050, 5506,2057,5520,2066,5532,2078,5541,2091,5547,2105,5550,2119; PU5544,2149;PD5537,2161,5527,2172; PU7435,4759;PD7875,4494; PU7873,4489;PD7431,4757; PU7430,4753;PD7871,4484; PU7870,4479;PD7429,4749; PU7428,4745;PD7868,4474; PU7868,4469;PD7430,4739,7428,4745,7429,4749,7430,4753,7431,4757,7435,4759; PU7263,4819;PD6761,4999; PU6763,5004;PD7265,4822; PU7266,4827;PD6764,5008; PU6765,5013;PD7266,4831; PU7266,4836;PD6766,5018; PU6766,5024;PD7263,4841,7266,4836,7266,4831,7266,4827,7265,4822,7263,4819; PU7426,4841;PD7413,4859,7397,4875,7380,4888,7362,4897,7344,4903,7325,4904, 7309,4901,7293,4895,7281,4884,7271,4870,7264,4853,7262,4843; PU7261,4818;PD7261,4814,7265,4793,7272,4772,7283,4752,7297,4734,7312,4718, 7329,4705,7347,4696,7366,4690,7384,4689,7401,4692,7416,4699,7429,4709, 7438,4723; PU7448,4762;PD7448,4779,7444,4800,7437,4821,7426,4841; PU7429,4837;PD7423,4843,7415,4847,7405,4849,7392,4849,7379,4847,7364,4843, 7349,4837,7334,4830,7320,4822,7307,4812,7296,4802,7288,4792,7282,4782, 7278,4772,7278,4763,7281,4756; PU7294,4895;PD7294,4891,7297,4884,7301,4873,7308,4860,7317,4844,7327,4826, 7338,4807,7350,4788,7362,4769,7374,4751,7384,4735,7394,4721,7403,4710, 7409,4703,7414,4699,7416,4699; PU7302,4728;PD7317,4714,7334,4703,7351,4696,7369,4693,7386,4694,7402,4699, 7416,4708,7427,4720,7434,4731; PU7443,4761;PD7444,4771,7443,4791,7439,4811,7431,4831,7421,4849,7407,4866; PU3045,2691;PD3037,2719,3025,2746,3010,2771,2992,2791,2972,2806,2951,2816, 2929,2821,2908,2819,2888,2812,2870,2799,2855,2781,2843,2759,2835,2734, 2831,2705,2831,2676,2835,2646,2843,2617,2855,2590,2870,2566,2888,2546, 2908,2531,2929,2521,2951,2516,2972,2518,2992,2525,3010,2538,3025,2555, 3037,2578,3045,2603,3049,2631,3049,2661,3045,2691; PU3046,2686;PD3045,2679,3040,2672,3032,2665,3019,2657,3004,2650,2986,2644, 2967,2639,2946,2635,2925,2632,2905,2631,2886,2631,2869,2632,2855,2635, 2844,2639,2837,2645,2834,2651; PU2878,2556;PD2863,2578,2850,2603,2841,2630,2835,2659,2833,2688,2836,2717, 2843,2744,2853,2767,2867,2787,2883,2803,2902,2813,2922,2818,2943,2816, 2964,2810,2984,2798,3002,2780; PU2907,2819;PD2912,2816,2918,2807,2924,2794,2932,2775,2939,2752,2947,2726, 2954,2698,2961,2669,2967,2639,2972,2611,2975,2585,2978,2562,2979,2543, 2978,2529,2976,2521,2973,2518; PU6972,2056;PD7549,2132; PU7548,2126;PD6969,2051; PU6968,2047;PD7548,2121; PU7548,2116;PD6969,2043; PU6969,2039;PD7548,2111; PU7548,2106;PD6973,2035,6969,2039,6969,2043,6968,2047,6969,2051,6972,2056; PU6798,2049;PD6272,2210; PU6275,2215;PD6802,2053; PU6804,2056;PD6277,2219; PU6279,2224;PD6806,2060; PU6806,2065;PD6281,2229; PU6282,2234;PD6805,2070,6806,2065,6806,2060,6804,2056,6802,2053,6798,2049; PU6786,2045;PD6785,2036,6784,2013,6788,1991,6795,1970,6805,1952,6818,1937, 6834,1925,6852,1918,6871,1916,6890,1917,6909,1924,6927,1935,6943,1949, 6957,1967,6968,1987,6976,2009,6980,2031; PU6980,2064;PD6978,2078,6971,2099,6960,2117,6947,2132,6931,2143,6914,2150, 6895,2153,6875,2151,6856,2145,6838,2134,6822,2119,6808,2102,6797,2081, 6797,2081; PU6978,2019;PD6978,2028,6975,2034; PU6964,2048;PD6954,2056,6940,2064,6925,2071,6907,2077,6888,2081,6870,2083, 6851,2084,6834,2082,6819,2079,6806,2073,6803,2071; PU6814,2110;PD6803,2093,6798,2080; PU6791,2047;PD6790,2030,6793,2009,6798,1988,6808,1969,6820,1953,6834,1939, 6851,1930,6868,1924,6887,1923,6905,1926,6922,1933,6937,1944,6951,1958; PU6849,1919;PD6853,1921,6860,1926,6866,1936,6874,1950,6882,1967,6890,1987, 6897,2008,6904,2030,6911,2053,6916,2074,6920,2095,6922,2113,6923,2128, 6922,2139,6920,2146,6917,2149; PU5161,1468;PD5417,2051; PU5421,2049;PD5165,1466; PU5169,1465;PD5425,2047; PU5430,2046;PD5174,1464; PU5178,1463;PD5435,2045; PU5440,2044;PD5183,1463,5178,1463,5174,1464,5169,1465,5165,1466,5161,1468; PU5146,1469;PD5124,1469,5103,1466,5083,1461,5065,1453,5050,1443,5039,1431, 5032,1418,5029,1404,5030,1390,5035,1376,5045,1363,5058,1351,5075,1341, 5094,1333,5115,1327,5137,1324,5159,1324,5180,1327,5200,1333,5218,1341, 5233,1351,5244,1362,5251,1376,5254,1389,5253,1404,5248,1418,5238,1431, 5225,1443,5208,1453,5189,1461,5180,1463; PU5163,1467;PD5146,1469; PU5254,1389;PD5252,1391,5245,1393,5235,1395,5221,1397,5203,1399,5184,1401, 5162,1403,5140,1405,5119,1406,5097,1407,5078,1407,5061,1407,5047,1407, 5037,1406,5031,1406,5029,1404; PU5127,1469;PD5108,1467,5090,1462,5074,1455,5061,1445,5051,1433,5045,1421, 5042,1407,5043,1393,5048,1378,5056,1365,5068,1353,5082,1343,5099,1334, 5117,1328,5137,1325,5156,1324; PU5132,1325;PD5152,1329,5171,1344,5185,1366,5193,1393,5193,1421,5185,1445, 5170,1462,5152,1469; PU1912,5407;PD1914,5371,1920,5337,1931,5305,1945,5277,1963,5254,1984,5237, 2006,5226,2030,5222,2054,5224,2077,5234,2099,5251,2118,5273,2134,5300, 2146,5331,2154,5366,2157,5401,2156,5437,2150,5471,2139,5503,2125,5531, 2106,5554,2086,5572,2063,5582,2039,5587,2015,5584,1992,5574,1971,5557, 1952,5535,1936,5508,1924,5477,1916,5443,1912,5407; PU2154,5449;PD2149,5458,2140,5465,2127,5470,2111,5473,2091,5472,2069,5469, 2046,5464,2023,5456,2000,5446,1978,5435,1959,5423,1942,5409,1929,5396, 1920,5383,1916,5370,1916,5359; PU1976,5562;PD1962,5547,1952,5527,1944,5502,1939,5474,1939,5442,1942,5409, 1949,5376,1959,5344,1972,5314,1987,5288,2004,5266,2023,5250,2041,5239, 2060,5235,2078,5237,2093,5246; PU2029,5222;PD2045,5225,2060,5235,2074,5252,2087,5274,2098,5301,2106,5333, 2112,5367,2114,5403,2114,5438,2111,5473,2104,5504,2095,5532,2084,5555, 2071,5572,2056,5583,2041,5587; PU6132,5337;PD6511,5142; PU6503,5141;PD6127,5336; PU6124,5332;PD6495,5139; PU6489,5137;PD6121,5329; PU6120,5325;PD6482,5135; PU6476,5133;PD6120,5320,6120,5325,6121,5329,6124,5332,6127,5336,6132,5337; PU6094,5430;PD6077,5438,6059,5444,6041,5446,6023,5445,6007,5442,5992,5435, 5980,5425,5971,5414,5970,5411; PU5969,5357;PD5970,5353,5978,5338; PU6093,5284;PD6108,5288,6122,5294,6129,5300; PU6150,5340;PD6150,5344,6149,5360,6144,5376,6136,5392,6124,5406,6110,5419, 6094,5430; PU6138,5338;PD6135,5342,6125,5351,6113,5360,6098,5369,6082,5378,6065,5387, 6047,5395,6030,5402,6014,5407,6000,5411,5988,5413,5978,5413,5971,5411, 5970,5410; PU6066,5442;PD6056,5443,6046,5441,6037,5437,6028,5429,6021,5419,6014,5407, 6010,5393,6007,5378,6006,5363,6007,5348,6010,5334,6014,5321; PU6068,5296;PD6069,5296,6085,5299,6100,5305,6113,5314,6120,5320; PU6133,5337;PD6138,5348,6140,5362,6139,5376,6135,5389,6128,5401,6118,5412; PU6007,6057;PD6062,5443; PU6057,5444;PD6003,6058; PU5998,6059;PD6052,5445; PU6048,5445;PD5994,6060; PU5989,6061;PD6043,5446; PU6038,5446;PD5985,6060,5989,6061,5994,6060,5998,6059,6003,6058,6007,6057; PU6014,6200;PD5991,6207,5969,6210,5948,6210,5928,6208,5911,6202,5896,6194, 5885,6183,5879,6170,5876,6156,5878,6141,5884,6125,5894,6110,5908,6096, 5925,6083,5944,6071,5966,6063,5978,6059; PU6015,6053;PD6031,6053,6051,6056,6068,6061,6083,6069,6094,6080,6100,6093, 6103,6107,6101,6122,6095,6138,6085,6153,6071,6167,6054,6180,6035,6192, 6014,6200; PU6101,6093;PD6100,6098,6095,6104,6087,6111,6074,6119,6058,6128,6040,6136, 6020,6144,5998,6152,5976,6159,5955,6165,5935,6170,5917,6173,5902,6175, 5890,6175,5882,6173,5878,6170; PU5981,6209;PD5967,6210,5953,6208,5941,6203,5931,6195,5922,6185,5917,6173, 5914,6159,5914,6145,5917,6129,5923,6114,5932,6100,5942,6086,5954,6075, 5968,6065,5981,6060; PU5937,6075;PD5952,6069,5968,6065,5985,6064,6002,6066,6019,6070,6034,6076, 6048,6084,6060,6095,6068,6106,6074,6119,6077,6132,6076,6145,6072,6158, 6065,6170,6054,6180,6042,6188; PU5085,2636;PD5423,2189; PU5418,2187;PD5079,2636; PU5075,2634;PD5413,2185; PU5409,2182;PD5072,2632; PU5068,2630;PD5405,2180; PU5400,2177;PD5066,2625,5068,2630,5072,2632,5075,2634,5079,2636,5085,2636; PU5059,2760;PD5043,2764,5026,2766,5010,2765,4994,2761,4980,2755,4967,2745, 4957,2734,4950,2721,4946,2706,4946,2691,4948,2676,4954,2661,4963,2647, 4975,2635,4988,2625,5004,2618,5020,2613,5037,2611,5053,2612,5063,2615; PU5097,2633;PD5106,2644,5113,2657,5117,2671,5117,2687,5115,2702,5109,2717, 5100,2730,5088,2742,5075,2752,5059,2760; PU5116,2667;PD5111,2678,5094,2690,5068,2703,5036,2713,5004,2719,4975,2721, 4956,2718,4947,2711; PU5035,2766;PD5023,2760,5012,2744,5004,2719,5000,2690,5001,2660,5006,2635, 5015,2618,5028,2612; PU4969,2641;PD4980,2632,4993,2625,5008,2620,5023,2617,5039,2618,5055,2621, 5066,2626; PU5083,2636;PD5094,2646,5103,2658,5109,2671,5112,2685,5112,2699,5109,2712, 5103,2725,5094,2736; PU5176,3838;PD4446,4090; PU4449,4095;PD5180,3841; PU5182,3844;PD4452,4100; PU4455,4104;PD5182,3848; PU5182,3853;PD4457,4109; PU4459,4114;PD5179,3858,5182,3853,5182,3848,5182,3844,5180,3841,5176,3838; PU5247,3757;PD5057,2761; PU5051,2762;PD5242,3759; PU5236,3760;PD5046,2764; PU5040,2765;PD5231,3761; PU5225,3762;PD5035,2766; PU5225,3762;PD5231,3761,5236,3760,5242,3759,5247,3757; PU5282,3880;PD5268,3887,5253,3891,5238,3893,5224,3892,5210,3888,5198,3882, 5188,3873,5180,3863,5178,3859; PU5173,3837;PD5173,3824,5177,3811,5183,3798,5192,3786,5202,3775,5215,3766, 5221,3763; PU5259,3754;PD5273,3754,5286,3758,5299,3764,5309,3773,5316,3783,5322,3795, 5324,3808,5323,3822,5320,3835,5314,3849,5305,3861,5294,3871,5282,3880; PU5323,3799;PD5320,3811,5307,3825,5284,3839,5256,3850,5227,3857,5202,3859, 5183,3856,5182,3855; PU5247,3892;PD5235,3888,5225,3874,5219,3852,5218,3826,5221,3799,5228,3777, 5238,3760,5239,3760; PU5190,3787;PD5210,3771,5235,3764,5263,3765,5288,3775,5308,3793,5318,3815, 5317,3838,5307,3859; PU5520,5003;PD5751,5165; PU5760,5165;PD5521,4998; PU5523,4994;PD5768,5166; PU5778,5167;PD5526,4991; PU5529,4988;PD5788,5169; PU5801,5171;PD5533,4986,5529,4988,5526,4991,5523,4994,5521,4998,5520,5003; PU5461,4873;PD5272,3885; PU5266,3887;PD5455,4875; PU5450,4876;PD5261,3889; PU5256,3891;PD5444,4877; PU5439,4878;PD5250,3892; PU5439,4878;PD5444,4877,5450,4876,5455,4875,5461,4873; PU5500,5018;PD5484,5025,5467,5029,5451,5029,5435,5027,5420,5022,5406,5013, 5395,5003,5387,4991,5381,4976,5379,4961,5380,4946,5384,4930,5391,4916, 5401,4902,5414,4891,5428,4882,5435,4879; PU5467,4871;PD5477,4871,5493,4873,5508,4879,5521,4887,5532,4897,5541,4910, 5547,4924,5549,4939,5548,4955,5544,4970,5537,4985,5536,4985; PU5520,5003;PD5514,5009,5500,5018; PU5547,4927;PD5547,4934,5544,4942,5537,4950,5528,4959,5516,4966,5502,4973, 5487,4980,5471,4985,5454,4989,5438,4991,5423,4992,5410,4991,5398,4989, 5390,4985,5383,4980,5380,4973; PU5465,5029;PD5454,5025,5444,5009,5437,4984,5434,4955,5436,4924,5442,4897, 5451,4879,5458,4874; PU5393,4913;PD5402,4903,5413,4894,5426,4888,5441,4884,5457,4882,5472,4883, 5488,4887,5502,4893,5516,4901,5527,4911,5536,4923,5542,4936,5545,4949, 5544,4962,5541,4975,5536,4985; PU4610,1529;PD5040,1433; PU5037,1428;PD4606,1526; PU4605,1522;PD5035,1424; PU5033,1419;PD4605,1518; PU4605,1513;PD5031,1415; PU5030,1410;PD4609,1508,4605,1513,4605,1518,4605,1522,4606,1526,4610,1529; PU4536,1607;PD4514,1613,4492,1616,4472,1615,4452,1612,4435,1607,4421,1598, 4411,1588,4405,1575,4402,1562,4405,1547,4412,1532,4422,1517,4436,1504, 4454,1492,4473,1481,4494,1473,4516,1468,4539,1465,4560,1465,4579,1468, 4596,1474,4610,1483,4620,1493,4622,1496; PU4625,1537;PD4619,1549,4609,1563,4595,1577,4577,1589,4558,1599,4536,1607; PU4611,1507;PD4607,1507,4593,1510,4577,1515,4558,1520,4537,1527,4515,1533, 4494,1540,4473,1547,4454,1554,4437,1560,4423,1566,4413,1570,4407,1573, 4405,1575; PU4487,1476;PD4472,1483,4459,1491,4449,1501,4441,1513,4436,1526,4434,1540, 4435,1554,4439,1567,4447,1579,4456,1589,4468,1598,4482,1604,4497,1608, 4513,1610,4529,1609,4544,1604; PU4529,1609;PD4544,1604,4559,1595,4571,1585,4582,1573,4589,1560,4594,1545, 4596,1531,4596,1522; PU4596,1521;PD4595,1517,4591,1504,4584,1493,4574,1483,4562,1475,4549,1470, 4533,1468,4518,1468,4502,1471; PU4514,2369;PD4958,2656; PU4960,2652;PD4515,2364; PU4518,2361;PD4963,2648; PU4966,2644;PD4521,2358; PU4524,2355;PD4970,2640; PU4973,2637;PD4529,2353,4524,2355,4521,2358,4518,2361,4515,2364,4514,2369; PU4477,2248;PD4522,1611; PU4516,1612;PD4472,2250; PU4466,2250;PD4510,1614; PU4504,1614;PD4461,2251; PU4455,2250;PD4499,1615; PU4455,2250;PD4461,2251,4466,2250,4472,2250,4477,2248; PU4490,2387;PD4473,2394,4455,2398,4437,2398,4420,2396,4405,2391,4391,2384, 4381,2374,4373,2362,4370,2348,4369,2334,4372,2319,4378,2304,4388,2290, 4400,2277,4415,2266,4432,2257,4449,2251,4454,2250; PU4481,2246;PD4485,2246,4502,2248,4518,2253,4531,2261,4541,2271,4549,2283, 4553,2296,4553,2311,4550,2326,4544,2340,4536,2352; PU4514,2373;PD4507,2378,4490,2387; PU4549,2284;PD4547,2286,4542,2289,4534,2293,4523,2299,4509,2305,4494,2313, 4477,2320,4460,2328,4443,2335,4426,2342,4411,2348,4398,2353,4387,2357, 4379,2360,4375,2361,4373,2361; PU4484,2390;PD4462,2392,4440,2384,4421,2366,4409,2342,4404,2314,4408,2288, 4420,2267,4438,2254; PU4426,2260;PD4440,2254,4455,2251,4459,2251; PU4470,2251;PD4471,2251,4486,2253,4499,2258,4512,2266,4522,2276,4531,2287, 4536,2300,4539,2314,4538,2328,4535,2342,4529,2353; PU4514,2372;PD4509,2377,4496,2385; PU8371,2213;PD8360,2002; PU8356,2002;PD8370,2222; PU8368,2227;PD8352,2003; PU8347,2003;PD8366,2230; PU8364,2232;PD8343,2003; PU8339,2003;PD8361,2229,8364,2232,8366,2230,8368,2227,8370,2222,8371,2213; PU8511,2301;PD8505,2336,8493,2368,8477,2397,8457,2423,8434,2442,8408,2456, 8380,2464,8353,2464,8326,2458,8301,2445,8278,2426,8260,2402,8245,2374, 8235,2342,8231,2307,8231,2272,8238,2238,8249,2206,8265,2176,8285,2151, 8309,2131,8322,2124; PU8380,2110;PD8390,2109,8416,2116,8442,2128,8464,2147,8483,2171,8498,2200, 8507,2232,8512,2266,8511,2301; PU8506,2330;PD8502,2332,8493,2333,8479,2332,8461,2330,8439,2326,8415,2320, 8389,2313,8363,2305,8337,2296,8312,2287,8289,2278,8270,2269,8254,2261, 8243,2254,8237,2248,8236,2244; PU8325,2458;PD8313,2450,8303,2436,8295,2417,8291,2393,8290,2364,8292,2333, 8297,2300,8305,2266,8315,2233,8327,2202,8341,2176; PU8378,2129;PD8389,2121,8404,2115,8418,2116; PU8388,2109;PD8411,2115,8433,2127,8452,2146,8468,2170,8481,2198,8489,2230, 8493,2264,8492,2299,8486,2333,8476,2366,8462,2395,8445,2421,8424,2441, 8402,2456,8378,2463,8355,2465; PU5449,6176;PD5876,6151; PU5877,6146;PD5443,6172; PU5441,6168;PD5878,6141; PU5879,6136;PD5440,6164; PU5440,6160;PD5881,6131; PU5884,6126;PD5442,6156,5440,6160,5440,6164,5441,6168,5443,6172,5449,6176; PU5356,6247;PD5335,6246,5314,6243,5295,6237,5278,6229,5263,6218,5253,6206, 5246,6193,5243,6178,5244,6163,5249,6149,5259,6135,5272,6123,5288,6113, 5306,6105,5326,6100,5348,6097,5369,6098,5390,6101,5409,6106,5426,6115, 5440,6125,5451,6138,5455,6145; PU5460,6181;PD5454,6195,5445,6208,5432,6220,5416,6231,5398,6239,5377,6244, 5356,6247; PU5454,6178;PD5453,6179,5443,6186,5429,6192,5413,6197,5394,6201,5373,6204, 5352,6206,5331,6207,5310,6206,5291,6204,5275,6200,5261,6196,5251,6190, 5245,6185,5243,6178; PU5280,6230;PD5269,6222,5261,6212,5256,6200,5256,6187,5259,6173,5265,6160, 5275,6146,5287,6134,5303,6123,5320,6115,5338,6108,5357,6104,5375,6102, 5393,6103,5409,6107,5423,6113; PU5323,6101;PD5342,6103,5363,6116,5381,6138,5395,6165,5403,6193,5403,6217, 5395,6235,5380,6243; PU3591,5570;PD3586,5549,3584,5527,3586,5505,3591,5485,3600,5468,3612,5453, 3626,5441,3643,5433,3660,5429,3679,5430,3697,5435,3715,5444,3732,5457, 3746,5473,3758,5491,3767,5512,3772,5533,3774,5555,3772,5577,3767,5597, 3758,5615,3746,5630,3732,5641,3715,5649,3697,5653,3679,5652,3660,5647, 3643,5638,3626,5626,3612,5610,3600,5591,3591,5570; PU3591,5570;PD3596,5580,3604,5589,3615,5596,3629,5600,3644,5603,3661,5603, 3678,5601,3696,5596,3712,5589,3728,5581,3742,5571,3753,5559,3761,5547, 3766,5535,3768,5523,3767,5512,3759,5495,3748,5479,3734,5465,3718,5455, 3701,5448,3683,5444,3665,5444,3647,5448,3630,5455,3616,5466,3604,5480, 3594,5496,3588,5513,3585,5532,3587,5551,3591,5570; PU3643,5433;PD3644,5436,3645,5443,3649,5454,3653,5468,3659,5485,3665,5504, 3672,5524,3679,5545,3686,5567,3692,5587,3699,5605,3704,5621,3709,5634, 3712,5643,3714,5648,3715,5649; PU7451,4901;PD7416,4855; PU7413,4859;PD7453,4910; PU7452,4914;PD7410,4862; PU7407,4866;PD7450,4918; PU7447,4920;PD7404,4869; PU7401,4872;PD7441,4918,7447,4920,7450,4918,7452,4914,7453,4910,7451,4901; PU7568,4949;PD7561,4977,7551,5003,7537,5027,7520,5047,7501,5063,7480,5073, 7459,5078,7438,5077,7418,5071,7400,5059,7384,5043,7371,5022,7362,4997, 7356,4971,7356,4965; PU7489,4785;PD7508,4791,7526,4803,7542,4819,7555,4840,7564,4864,7570,4892, 7571,4920,7568,4949; PU7569,4942;PD7568,4937,7563,4932,7553,4928,7540,4923,7525,4919,7507,4915, 7487,43;PD2163,5162,2163,5016; PU2249,5016;PD2257,5016,2263,5017,2272,5020,2281,5026,2287,5032,2293,5041, 2296,5049,2296,5055,2296,5061,2293,5070,2287,5079,2281,5085,2272,5090, 2263,5093,2257,5095,2249,5095,2241,5096,2234,5099,2228,5104,2224,5108, 2219,5114,2216,5121,2216,5129,2216,5136,2219,5143,2224,5149,2228,5154, 2234,5158,2241,5161,2249,5162,2257,5162,2265,5161,2272,5158,2278,5154, 2282,5149,2287,5143,2290,5136,2290,5129,2290,5121,2287,5114,2282,5108, 2278,5104,2272,5099,2265,5096,2257,5095,2249,5095,2243,5093,2234,5090, 2225,5085,2219,5079,2213,5070,2210,5061,2210,5055,2210,5049,2213,5041, 2219,5032,2225,5026,2234,5020,2243,5017,2249,5016; PU6381,4089;PD6378,4098,6372,4107,6366,4112,6358,4118,6349,4121,6343,4123, 6334,4123,6328,4121,6319,4118,6311,4112,6305,4107,6299,4098,6296,4089, 6294,4083,6294,4015,6296,4010,6299,4001,6305,3992,6311,3986,6319,3980, 6328,3977,6334,3976,6343,3976,6349,3977,6358,3980,6366,3986,6372,3992, 6378,4001,6381,4010; PU6421,4093;PD6450,4123,6450,3976; PU6500,4001;PD6506,3992,6512,3986,6521,3980,6530,3977,6535,3976,6544,3976, 6550,3977,6559,3980,6568,3986,6574,3992,6580,4001,6582,4010,6584,4015, 6584,4083,6582,4089,6580,4098,6574,4107,6568,4112,6559,4118,6552,4121, 6544,4123,6535,4123,6530,4121,6521,4118,6512,4112,6506,4107,6500,4098, 6497,4089,6496,4083,6496,4074,6497,4068,6500,4060,6506,4051,6512,4045, 6521,4039,6530,4036,6535,4035,6544,4035,6550,4036,6559,4039,6568,4045, 6574,4051,6580,4060,6582,4068,6584,4074; PU6989,3520;PD6986,3529,6980,3538,6974,3543,6966,3549,6957,3552,6951,3554, 6942,3554,6936,3552,6927,3549,6919,3543,6913,3538,6907,3529,6904,3520, 6902,3514,6902,3447,6904,3441,6907,3432,6913,3423,6919,3417,6927,3411, 6936,3408,6942,3407,6951,3407,6957,3408,6966,3411,6974,3417,6980,3423, 6986,3432,6989,3441; PU7030,3520;PD7033,3529,7039,3538,7045,3543,7054,3549,7063,3552,7069,3554, 7077,3554,7083,3552,7092,3549,7101,3543,7107,3538,7113,3529,7116,3520, 7117,3514,7117,3505,7116,3499,7113,3491,7107,3482,7101,3476,7029,3407, 7117,3407; PU7195,3407;PD7204,3407,7210,3408,7218,3411,7227,3417,7233,3423,7239,3432, 7242,3441,7243,3447,7243,3514,7242,3520,7239,3529,7233,3538,7227,3543, 7218,3549,7210,3552,7204,3554,7195,3554,7189,3552,7180,3549,7171,3543, 7166,3538,7160,3529,7157,3520,7155,3514,7155,3447,7157,3441,7160,3432, 7166,3423,7171,3417,7180,3411,7189,3408,7195,3407; PU4225,4309;PD4234,4309,4240,4311,4248,4314,4257,4320,4263,4325,4269,4334, 4272,4343,4273,4349,4273,4417,4272,4422,4269,4431,4263,4440,4257,4446, 4248,4452,4240,4455,4234,4456,4225,4456,4219,4455,4210,4452,4201,4446, 4196,4440,4190,4431,4187,4422,4185,4417,4185,4349,4187,4343,4190,4334, 4196,4325,4201,4320,4210,4314,4219,4311,4225,4309; PU4312,4427;PD4341,4456,4341,4309; PU4387,4309;PD4438,4456,4489,4309; PU4401,4353;PD4475,4353; PU4608,3358;PD4616,3358,4622,3359,4631,3362,4640,3368,4646,3374,4652,3383, 4655,3392,4656,3397,4656,3465,4655,3471,4652,3480,4646,3489,4640,3494, 4631,3500,4622,3503,4616,3505,4608,3505,4602,3503,4593,3500,4584,3494, 4578,3489,4572,3480,4569,3471,4568,3465,4568,3397,4569,3392,4572,3383, 4578,3374,4584,3368,4593,3362,4602,3359,4608,3358; PU4696,3471;PD4699,3480,4705,3489,4710,3494,4719,3500,4728,3503,4734,3505, 4743,3505,4749,3503,4757,3500,4766,3494,4772,3489,4778,3480,4781,3471, 4782,3465,4782,3456,4781,3450,4778,3442,4772,3433,4766,3427,4694,3358, 4782,3358; PU4821,3358;PD4872,3505,4924,3358; PU4835,3402;PD4909,3402; PU3979,2122;PD3979,2269,4067,2122,4067,2269; PU4106,2239;PD4135,2269,4135,2122; PU4181,2122;PD4232,2269,4283,2122; PU4195,2166;PD4269,2166; PU5500,1837;PD5500,1984,5588,1837,5588,1984; PU5628,1950;PD5631,1959,5636,1968,5642,1974,5651,1980,5660,1983,5666,1984, 5675,1984,5681,1983,5689,1980,5698,1974,5704,1968,5710,1959,5713,1950, 5714,1945,5714,1936,5713,1930,5710,1921,5704,1912,5698,1906,5626,1837, 5714,1837; 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3 -2 0 27.50 0.55 -3 -2 0 28.49 0.69 3 2 0 26.53 0.67 3 2 0 27.12 0.58 -3 2 0 27.31 0.60 -3 2 0 27.12 0.57 3 2 0 28.14 0.59 -4 -2 0 17.40 0.52 4 -2 0 16.77 0.36 4 2 0 16.53 0.40 4 2 0 17.41 0.51 4 2 0 16.42 0.40 -4 2 0 16.32 0.43 -4 2 0 17.37 0.36 5 -2 0 7.18 0.20 5 -2 0 7.36 0.20 5 2 0 7.21 0.23 -5 2 0 7.05 0.18 -5 2 0 7.14 0.27 5 2 0 7.35 0.24 5 2 0 6.99 0.23 5 2 0 7.23 0.32 6 -2 0 17.27 0.40 6 -2 0 17.25 0.39 6 2 0 16.30 0.56 -6 2 0 16.43 0.49 6 2 0 16.51 0.43 6 2 0 16.59 0.43 6 2 0 16.90 0.42 7 -2 0 0.33 0.07 7 -2 0 0.48 0.07 -7 2 0 0.40 0.11 7 2 0 0.39 0.08 7 2 0 0.53 0.09 7 2 0 0.32 0.08 7 2 0 0.45 0.14 8 -2 0 6.30 0.23 8 -2 0 6.36 0.23 8 2 0 6.26 0.26 8 2 0 6.37 0.26 9 -2 0 1.52 0.13 9 2 0 1.49 0.15 10 -2 0 9.85 0.34 10 2 0 10.24 0.38 11 -2 0 -0.05 0.07 11 2 0 -0.04 0.09 12 -2 0 1.21 0.16 12 2 0 1.39 0.19 0 -3 0 0.03 0.05 0 -3 0 0.00 0.05 0 3 0 -0.04 0.04 0 3 0 -0.02 0.04 1 -3 0 1.34 0.11 -1 -3 0 1.31 0.10 1 -3 0 1.20 0.10 -1 3 0 1.35 0.10 -1 3 0 1.30 0.10 1 3 0 1.29 0.10 1 3 0 1.38 0.11 2 -3 0 281.16 5.32 2 -3 0 282.74 5.25 -2 -3 0 278.72 5.19 2 3 0 280.22 5.32 2 3 0 280.88 5.37 -2 3 0 280.85 5.24 2 3 0 278.16 5.20 -2 3 0 288.83 5.35 3 -3 0 6.81 0.20 -3 -3 0 6.66 0.21 -3 -3 0 7.02 0.21 3 3 0 6.74 0.23 3 3 0 7.04 0.24 3 3 0 6.68 0.28 -4 -3 0 1.40 0.08 4 -3 0 1.30 0.09 4 3 0 1.22 0.11 -4 3 0 1.50 0.11 4 3 0 1.12 0.15 4 3 0 1.22 0.12 -4 3 0 1.23 0.09 5 -3 0 0.02 0.04 -5 3 0 0.08 0.04 5 3 0 -0.03 0.05 5 3 0 0.07 0.06 5 3 0 0.03 0.08 -5 3 0 -0.01 0.05 6 -3 0 14.76 0.36 6 -3 0 14.95 0.37 6 3 0 14.42 0.41 6 3 0 13.91 0.53 6 3 0 13.63 0.40 -6 3 0 13.67 0.32 -6 3 0 14.11 0.43 6 3 0 14.55 0.41 7 -3 0 4.70 0.19 7 -3 0 4.61 0.19 7 3 0 4.51 0.22 7 3 0 5.06 0.24 -7 3 0 4.99 0.25 7 3 0 5.00 0.23 7 3 0 5.52 0.34 8 -3 0 7.20 0.26 8 -3 0 6.89 0.25 8 3 0 7.10 0.29 8 3 0 6.78 0.29 9 -3 0 15.68 0.44 9 3 0 16.02 0.50 10 -3 0 5.97 0.26 10 3 0 6.07 0.31 11 -3 0 0.98 0.14 11 3 0 0.65 0.15 12 -3 0 0.70 0.13 12 3 0 0.44 0.15 0 -4 0 48.56 1.00 0 4 0 47.16 0.99 0 4 0 46.71 0.99 -1 -4 0 25.43 0.61 1 -4 0 26.41 0.61 1 -4 0 27.09 0.62 1 4 0 26.70 0.63 -1 4 0 26.87 0.61 1 4 0 26.65 0.62 -1 4 0 27.53 0.61 -2 -4 0 18.82 0.46 2 -4 0 18.12 0.45 2 -4 0 18.45 0.45 2 4 0 17.56 0.47 -2 4 0 18.17 0.44 2 4 0 17.99 0.51 2 4 0 18.23 0.47 3 -4 0 20.93 0.49 3 4 0 21.01 0.53 3 4 0 20.14 0.52 -3 4 0 21.00 0.45 3 4 0 19.10 0.58 -3 4 0 20.95 0.45 -4 -4 0 94.85 1.83 4 -4 0 95.22 1.84 4 4 0 95.62 1.88 4 4 0 94.15 1.89 -4 4 0 93.37 1.85 4 4 0 93.81 2.02 -4 4 0 94.58 1.87 5 -4 0 8.91 0.27 -5 -4 0 8.36 0.22 5 4 0 8.07 0.30 -5 4 0 8.46 0.27 5 4 0 8.53 0.31 5 4 0 8.33 0.38 -5 4 0 8.36 0.25 6 -4 0 8.46 0.27 6 -4 0 8.25 0.27 -6 4 0 8.05 0.29 -6 4 0 8.17 0.24 6 4 0 7.93 0.31 6 4 0 8.54 0.41 6 4 0 8.96 0.32 7 -4 0 25.53 0.60 7 -4 0 24.80 0.60 7 4 0 24.49 0.63 7 4 0 23.59 0.65 -7 4 0 25.05 0.64 7 4 0 24.28 0.65 8 -4 0 7.42 0.27 8 -4 0 6.50 0.26 8 4 0 6.91 0.32 9 -4 0 5.80 0.26 9 4 0 5.95 0.30 10 -4 0 5.99 0.27 10 4 0 6.04 0.32 11 -4 0 0.14 0.09 11 4 0 0.26 0.12 12 -4 0 0.81 0.14 12 4 0 0.83 0.17 0 -5 0 -0.06 0.05 0 5 0 0.03 0.06 0 5 0 -0.01 0.06 -1 -5 0 12.22 0.37 1 -5 0 12.71 0.37 1 5 0 12.08 0.37 -1 5 0 11.91 0.36 1 5 0 11.51 0.37 -1 5 0 12.62 0.37 2 -5 0 1.90 0.15 2 5 0 1.76 0.15 -2 5 0 1.89 0.14 2 5 0 1.98 0.17 2 5 0 1.91 0.16 3 -5 0 241.90 4.45 3 5 0 236.68 4.49 3 5 0 234.13 4.50 3 5 0 235.17 4.66 -3 5 0 238.86 4.41 4 -5 0 24.66 0.60 -4 -5 0 24.31 0.60 -4 5 0 25.56 0.51 4 5 0 25.72 0.74 4 5 0 24.21 0.64 4 5 0 25.17 0.64 5 -5 0 61.40 1.26 -5 -5 0 58.86 1.21 -5 5 0 59.52 1.23 5 5 0 61.00 1.32 5 5 0 61.30 1.46 -5 5 0 60.28 1.26 5 5 0 59.78 1.31 6 -5 0 20.20 0.51 6 5 0 19.28 0.56 -6 5 0 18.75 0.49 6 5 0 19.23 0.57 -6 5 0 19.64 0.49 7 -5 0 22.49 0.59 7 -5 0 23.44 0.59 -7 5 0 23.05 0.52 7 5 0 22.39 0.62 -7 5 0 23.54 0.59 7 5 0 23.32 0.65 7 5 0 23.01 0.66 8 -5 0 1.07 0.14 8 5 0 1.21 0.18 9 -5 0 4.20 0.23 9 5 0 3.67 0.26 10 -5 0 0.93 0.15 10 5 0 0.83 0.16 11 -5 0 0.46 0.12 11 5 0 0.58 0.16 12 -5 0 0.42 0.12 12 5 0 0.45 0.16 0 -6 0 3.36 0.20 0 6 0 3.38 0.20 0 6 0 3.47 0.20 1 -6 0 4.94 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0.14 3 7 0 0.80 0.15 -4 -7 0 45.94 1.07 4 -7 0 46.57 1.07 4 7 0 47.22 1.22 4 7 0 46.27 1.13 4 7 0 49.02 1.13 -4 7 0 47.96 1.00 -5 -7 0 90.34 1.86 5 -7 0 91.45 1.88 5 7 0 88.73 1.95 5 7 0 92.95 1.94 -6 -7 0 0.29 0.08 6 -7 0 0.15 0.09 -6 7 0 0.32 0.08 -6 7 0 0.23 0.06 6 7 0 0.18 0.10 6 7 0 0.13 0.10 7 -7 0 3.95 0.24 7 7 0 3.95 0.28 -7 7 0 4.37 0.20 -7 7 0 3.57 0.17 8 -7 0 0.24 0.11 8 7 0 0.14 0.11 9 -7 0 4.95 0.28 9 7 0 5.08 0.33 10 -7 0 -0.13 0.08 10 7 0 -0.04 0.11 11 -7 0 0.03 0.10 11 7 0 0.08 0.12 0 8 0 27.35 0.74 1 -8 0 0.79 0.14 1 8 0 0.68 0.13 -1 8 0 0.90 0.14 1 8 0 0.57 0.12 2 -8 0 4.03 0.25 2 8 0 3.90 0.26 -2 8 0 4.30 0.24 2 8 0 3.85 0.26 3 -8 0 0.12 0.08 -3 8 0 0.05 0.07 3 8 0 0.39 0.12 3 8 0 0.08 0.09 3 8 0 0.06 0.09 4 -8 0 44.78 1.04 -4 -8 0 41.80 1.03 -4 8 0 42.50 0.95 4 8 0 43.43 1.09 4 8 0 41.28 1.06 5 -8 0 69.38 1.51 -5 8 0 69.84 1.37 5 8 0 68.40 1.56 5 8 0 67.43 1.58 6 -8 0 11.03 0.42 6 8 0 10.23 0.45 -6 8 0 10.57 0.29 -6 8 0 10.41 0.38 7 -8 0 1.44 0.18 -7 8 0 0.87 0.13 7 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0.35 5 10 0 6.82 0.39 6 10 0 1.60 0.22 7 -10 0 11.56 0.48 7 10 0 11.71 0.54 8 -10 0 0.81 0.18 8 10 0 0.60 0.17 9 126.98 2.56 2 8 -1 127.07 2.66 1 8 -1 2.66 0.21 -1 8 1 2.56 0.20 1 8 -1 2.22 0.19 0 -8 1 11.23 0.43 0 8 1 11.85 0.43 0 8 -1 11.27 0.42 0 8 -1 12.43 0.41 1 -8 1 2.77 0.21 1 -8 1 2.88 0.21 1 8 1 2.73 0.21 -1 8 -1 2.50 0.20 -1 8 -1 3.01 0.19 2 -8 1 0.33 0.10 2 -8 1 0.46 0.11 -2 -8 -1 0.22 0.09 -2 8 -1 0.25 0.09 2 8 1 0.47 0.12 3 -8 1 7.82 0.34 -3 -8 -1 7.75 0.34 3 -8 1 7.56 0.33 3 8 1 7.64 0.39 3 8 1 7.56 0.36 3 8 1 7.30 0.35 -3 8 -1 7.00 0.29 -4 -8 -1 77.67 1.64 4 -8 1 75.18 1.64 4 8 1 74.99 1.70 4 8 1 77.20 1.70 -4 8 -1 77.36 1.55 -5 -8 -1 5.39 0.26 5 -8 1 5.31 0.28 5 8 1 5.17 0.31 5 8 1 5.10 0.31 -6 8 -1 30.84 0.80 6 8 1 29.84 0.87 -7 8 -1 34.90 0.87 7 8 1 35.03 0.98 8 -8 1 11.35 0.44 8 8 1 11.94 0.51 9 -8 1 0.17 0.10 9 8 1 -0.08 0.12 10 -8 1 0.10 0.11 10 8 1 0.13 0.13 11 -8 1 6.46 0.34 11 8 1 5.76 0.40 11 -9 -1 3.14 0.29 11 9 -1 3.65 0.34 10 -9 -1 0.10 0.13 10 9 -1 0.25 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Test a new CIF entry 2 26 0 1867.36 1972.82 71.53 o 3 26 0 171.55 126.30 27.91 o 4 26 0 60.57 41.52 28.09 o 5 26 0 1.32 -1.64 27.84 o 6 26 0 1311.96 1296.48 71.37 o 7 26 0 316.06 285.86 40.73 o 8 26 0 1584.99 1855.66 90.65 o 9 26 0 1516.80 1593.27 91.30 o 10 26 0 911.00 828.29 70.56 o 1 27 0 945.42 1049.69 59.26 o 2 27 0 1746.63 1721.68 62.20 o 3 27 0 462.42 520.19 43.16 o 4 27 0 191.64 136.43 31.62 o 5 27 0 120.52 97.48 31.13 o 6 27 0 1087.08 1152.47 61.02 o 7 27 0 202.98 200.93 38.14 o 8 27 0 0.36 3.76 34.13 o 9 27 0 81.54 40.80 42.27 o 10 27 0 1.21 36.87 43.59 o 0 28 0 1064.83 1143.72 79.59 o 1 28 0 419.09 495.08 40.77 o 2 28 0 684.63 701.09 47.72 o 3 28 0 219.11 250.99 37.12 o 4 28 0 210.72 158.26 33.19 o 5 28 0 33.22 44.11 29.03 o 6 28 0 143.53 161.76 33.80 o 7 28 0 497.52 492.38 50.75 o 8 28 0 595.08 527.14 57.60 o 9 28 0 101.20 174.57 47.23 o 10 28 0 61.92 49.23 42.98 o 1 29 0 31.91 33.99 25.65 o 2 29 0 3093.16 3109.59 99.99 o 3 29 0 5178.82 5158.71 121.66 o 4 29 0 1822.06 2014.92 72.49 o 5 29 0 1655.41 1695.05 78.91 o 6 29 0 811.87 781.07 55.57 o 7 29 0 261.13 184.66 40.84 o 8 29 0 33.25 41.07 38.68 o 9 29 0 108.05 92.93 45.01 o 0 30 0 2054.94 1998.21 97.43 o 1 30 0 110.41 176.33 36.02 o 2 30 0 1198.69 1228.17 72.09 o 3 30 0 121.95 171.11 35.25 o 4 30 0 72.93 64.20 32.25 o 5 30 0 368.01 404.84 44.96 o 6 30 0 27.16 61.43 31.68 o 7 30 0 93.97 69.00 35.93 o 8 30 0 691.25 738.62 66.18 o 9 30 0 807.12 848.01 75.75 o 1 31 0 986.85 998.30 67.89 o 2 31 0 575.52 651.25 53.99 o 3 31 0 147.66 132.08 39.17 o 4 31 0 190.84 153.25 36.99 o 5 31 0 192.84 220.49 37.33 o 6 31 0 267.62 250.94 41.28 o 7 31 0 1.54 0.76 33.27 o 8 31 0 70.12 81.01 41.87 o 9 31 0 6.21 -13.86 40.95 o 0 32 0 1005.32 1141.40 86.12 o 1 32 0 240.42 208.13 41.70 o 2 32 0 26.06 58.40 34.60 o 3 32 0 145.39 136.12 41.07 o 4 32 0 277.48 319.54 46.75 o 5 32 0 7.26 16.47 30.33 o 6 32 0 397.74 383.35 48.30 o 7 32 0 576.26 589.59 57.86 o 8 32 0 451.77 438.23 58.67 o 9 32 0 227.24 190.43 51.77 o 1 33 0 332.24 376.07 53.05 o 2 33 0 1881.88 1787.84 86.52 o 3 33 0 3788.69 3856.67 122.03 o 4 33 0 3216.17 3451.23 110.84 o 5 33 0 1750.16 1999.59 87.99 o 6 33 0 887.66 966.70 67.58 o 7 33 0 43.20 62.11 38.04 o 8 33 0 258.34 287.70 49.61 o 0 34 0 3335.40 3611.59 208.15 o 1 34 0 601.67 547.52 60.70 o 2 34 0 52.80 85.41 39.27 o 3 34 0 0.18 7.82 34.72 o 4 34 0 368.23 321.07 55.28 o 5 34 0 332.21 399.20 49.69 o 6 34 0 69.21 61.81 36.79 o 7 34 0 353.42 399.76 52.11 o 8 34 0 370.46 250.45 49.42 o 1 35 0 16.53 17.82 40.59 o 2 35 0 159.13 93.45 43.09 o 3 35 0 42.72 17.44 41.62 o 4 35 0 29.37 55.90 43.40 o 5 35 0 0.23 -18.46 40.93 o 6 35 0 0.18 -16.42 35.79 o 7 35 0 2.08 1.69 36.44 o 8 35 0 195.23 241.34 50.68 o 0 36 0 736.05 726.49 115.58 o 1 36 0 1112.92 1156.78 90.60 o 2 36 0 125.83 166.90 47.34 o 3 36 0 594.68 562.12 66.76 o 4 36 0 5.64 13.43 41.73 o 5 36 0 24.51 42.30 44.83 o 6 36 0 831.95 912.81 72.69 o 7 36 0 752.38 737.78 70.37 o 1 37 0 177.51 203.20 53.86 o 2 37 0 614.29 583.11 74.19 o 3 37 0 864.55 924.72 79.65 o 4 37 0 720.65 700.44 74.82 o 5 37 0 423.42 443.24 66.50 o 6 37 0 502.28 527.34 65.77 o 7 37 0 452.45 557.74 64.37 o 0 38 0 1495.72 1288.96 150.16 o 1 38 0 1030.81 1011.73 97.60 o 2 38 0 25.96 22.10 46.14 o 3 38 0 0.88 -7.06 44.58 o 4 38 0 12.93 -32.02 44.70 o 5 38 0 0.91 -15.11 43.85 o 6 38 0 176.43 154.90 56.59 o 1 39 0 28.05 33.61 51.21 o 2 39 0 31.38 0.36 45.79 o 3 39 0 243.78 268.34 61.01 o 4 39 0 4.77 -25.73 44.67 o 5 39 0 90.99 157.86 53.14 o 6 39 0 187.53 222.64 60.18 o 0 40 0 1352.11 1310.30 159.08 o 1 40 0 1428.83 1622.41 122.71 o 2 40 0 861.55 875.35 97.34 o 3 40 0 328.23 338.61 67.04 o 4 40 0 72.11 63.07 53.80 o 5 40 0 198.69 198.29 58.99 o 1 41 0 185.10 177.61 64.33 o 2 41 0 227.02 314.65 72.54 o 3 41 0 599.23 515.63 84.70 o 4 41 0 716.98 809.29 90.07 o 5 41 0 989.16 1105.89 112.55 o 0 42 0 109.48 62.69 81.68 o 1 42 0 154.83 218.90 67.70 o 2 42 0 10.81 27.40 56.58 o 3 42 0 60.75 86.08 60.39 o 4 42 0 195.83 252.09 70.60 o 1 43 0 842.37 1011.32 106.10 o 2 43 0 303.02 212.93 70.86 o 3 43 0 37.10 32.16 59.46 o 0 44 0 1325.02 1576.66 226.84 o 1 44 0 985.83 1016.27 108.72 o 2 44 0 332.65 416.26 103.76 o -13 1 1 442.31 466.06 54.31 o -12 1 1 1072.71 1135.01 67.39 o -11 1 1 949.49 1048.85 64.31 o -10 1 1 237.40 321.23 43.48 o -9 1 1 0.61 14.71 30.97 o -7 1 1 197.00 257.04 35.11 o 1 1 1 6443.69 6272.54 87.34 o 2 1 1 17011.89 19083.33 413.04 o 6 1 1 3225.37 3327.94 80.06 o 7 1 1 280.04 312.11 38.75 o 8 1 1 1576.28 1520.44 68.74 o 9 1 1 0.05 71.01 30.67 o 10 1 1 0.82 75.39 32.07 o -13 2 1 184.02 241.37 46.13 o -12 2 1 29.38 57.37 33.43 o -9 2 1 1097.04 1185.31 81.74 o -7 2 1 5167.79 4878.69 121.06 o 1 2 1 12100.89 12274.76 169.56 o 2 2 1 62234.09 65713.00 820.48 o 6 2 1 6398.91 6153.32 128.48 o 7 2 1 4958.72 4701.51 122.66 o 9 2 1 2214.85 2098.91 77.14 o 10 2 1 2172.84 2162.77 73.32 o 11 2 1 1926.44 2032.39 82.19 o 12 2 1 120.57 145.51 39.50 o -13 3 1 289.02 273.04 48.02 o -12 3 1 461.13 485.53 51.75 o -11 3 1 955.68 1008.61 63.48 o -10 3 1 599.31 611.35 54.94 o -9 3 1 343.29 354.26 46.70 o -8 3 1 983.16 1172.38 102.58 o -7 3 1 503.26 440.73 44.84 o -6 3 1 1280.44 1221.16 50.51 o 0 3 1 2115.92 2350.88 58.53 o 2 3 1 11641.38 12237.01 180.62 o 3 3 1 5069.81 5476.10 99.83 o 5 3 1 577.73 506.96 33.48 o 6 3 1 1558.27 1686.39 58.49 o 7 3 1 357.28 367.66 40.53 o 9 3 1 58.09 76.17 32.19 o 10 3 1 0.92 52.03 30.63 o 12 3 1 41.13 64.74 40.09 o -13 4 1 0.09 21.27 38.77 o -12 4 1 145.72 162.80 39.18 o -11 4 1 262.41 325.30 42.08 o -10 4 1 877.64 764.54 185.91 o -9 4 1 1549.88 1606.89 73.44 o -7 4 1 576.11 623.23 67.23 o -6 4 1 129.01 113.93 44.35 o -4 4 1 870.06 792.39 123.24 o -3 4 1 2577.29 2513.32 48.99 o 0 4 1 265.61 277.45 13.93 o 6 4 1 361.19 529.66 49.71 o 7 4 1 91.76 122.90 31.46 o 8 4 1 4831.09 4650.78 122.27 o 10 4 1 108.79 135.22 34.33 o 11 4 1 1.50 14.94 30.04 o 12 4 1 11.36 43.09 34.87 o -13 5 1 416.78 376.86 54.26 o -12 5 1 826.14 804.88 66.93 o -10 5 1 379.51 379.21 44.87 o -9 5 1 1888.94 1669.03 158.58 o -6 5 1 3423.95 3546.22 92.67 o -4 5 1 5766.43 5355.84 99.99 o 0 5 1 0.81 4.89 8.12 o 1 5 1 419.90 480.16 47.75 o 5 5 1 21178.23 21822.08 341.83 o 7 5 1 2841.63 2641.98 82.61 o 8 5 1 961.65 1158.23 67.84 o 10 5 1 26.64 69.01 31.35 o 11 5 1 798.83 821.92 57.06 o 12 5 1 713.78 686.73 59.03 o -13 6 1 77.43 20.07 40.78 o -12 6 1 54.65 82.96 39.69 o -11 6 1 370.02 394.07 43.60 o -8 6 1 2631.28 2479.52 94.64 o 0 6 1 952.46 1320.40 32.60 o 7 6 1 2152.47 2254.48 76.35 o 9 6 1 1016.29 1009.59 63.84 o 10 6 1 1838.82 1666.03 77.74 o 11 6 1 837.28 915.13 59.78 o 12 6 1 320.83 291.16 45.36 o -13 7 1 43.00 17.68 41.94 o -12 7 1 99.99 76.47 39.20 o -11 7 1 82.56 80.87 33.63 o -10 7 1 2891.54 2242.08 258.33 o -9 7 1 805.32 838.29 60.29 o -8 7 1 1115.47 1093.21 83.28 o -6 7 1 855.48 819.60 48.14 o -4 7 1 4036.33 3886.06 87.47 o -1 7 1 4217.17 4862.26 89.92 o 0 7 1 45927.02 46671.66 720.90 o 7 7 1 2334.02 2138.30 74.45 o 8 7 1 437.30 593.31 50.30 o 9 7 1 58.14 92.73 40.03 o 11 7 1 191.18 217.42 40.38 o 12 7 1 24.60 -18.97 32.86 o -12 8 1 4.49 53.31 38.61 o -11 8 1 837.33 914.81 60.76 o -8 8 1 2173.08 2026.03 80.09 o -4 8 1 435.48 484.54 28.22 o -1 8 1 2782.90 2688.76 53.94 o 0 8 1 5008.16 5243.49 98.20 o 5 8 1 3843.55 3917.00 104.30 o 6 8 1 566.16 617.24 49.25 o 7 8 1 213.86 198.29 33.74 o 8 8 1 1718.76 1679.77 74.64 o 9 8 1 2130.73 2032.27 79.19 o 10 8 1 690.77 785.60 56.31 o 11 8 1 710.42 757.46 60.85 o 12 8 1 23.68 82.40 39.71 o -12 9 1 1329.56 1522.81 92.58 o -11 9 1 650.20 698.35 55.01 o -10 9 1 2842.74 2779.75 79.82 o -9 9 1 1585.86 1591.85 104.50 o -8 9 1 253.52 298.24 42.37 o -7 9 1 422.55 460.47 44.60 o -5 9 1 17372.33 17180.29 386.53 o -2 9 1 5648.42 5029.77 110.54 o 0 9 1 8228.17 8319.44 146.78 o 2 9 1 6400.89 6363.91 148.07 o 3 9 1 4773.56 4880.58 109.19 o 5 9 1 17298.56 17534.04 306.71 o 7 9 1 815.77 888.61 55.81 o 8 9 1 114.44 138.73 34.46 o 11 9 1 239.87 229.96 44.88 o 12 9 1 2696.27 2597.74 129.86 o -12 10 1 12.16 32.20 40.28 o -11 10 1 127.76 144.10 35.66 o -10 10 1 1223.18 1372.38 68.02 o -9 10 1 1894.32 1921.58 78.11 o -8 10 1 1308.46 1370.61 67.27 o -7 10 1 2022.42 2011.03 76.60 o 0 10 1 3770.76 3989.38 82.83 o 7 10 1 1994.32 1864.41 78.41 o 9 10 1 2417.11 2305.23 88.69 o 10 10 1 1327.31 1390.95 69.17 o 11 10 1 414.10 456.00 52.05 o 12 10 1 318.59 364.43 52.89 o -12 11 1 17.25 29.47 37.90 o -11 11 1 189.61 186.85 41.31 o -10 11 1 537.21 497.31 45.49 o -9 11 1 347.47 374.88 44.91 o -8 11 1 63.61 51.20 30.56 o -7 11 1 3.08 4.39 25.77 o -6 11 1 828.53 902.40 53.04 o -5 11 1 41.60 103.75 73.11 o -4 11 1 411.97 445.64 36.33 o -1 11 1 7878.93 7334.74 128.62 o 0 11 1 97.94 114.25 18.52 o 1 11 1 9900.80 9727.29 428.22 o 2 11 1 548.13 590.95 51.50 o 4 11 1 942.82 737.68 99.22 o 5 11 1 311.20 349.26 35.60 o 7 11 1 188.29 179.70 36.84 o 8 11 1 26.16 10.17 30.18 o 9 11 1 129.68 71.94 31.80 o 10 11 1 88.23 117.37 43.01 o 11 11 1 43.70 15.51 34.05 o 12 11 1 151.89 171.68 46.40 o -12 12 1 25.89 28.10 36.63 o -11 12 1 27.41 51.34 32.74 o -10 12 1 606.39 663.38 50.57 o -9 12 1 1082.35 1093.40 60.08 o -8 12 1 312.34 371.61 44.80 o -6 12 1 1620.81 1611.05 67.29 o -5 12 1 1959.65 1873.67 75.82 o -3 12 1 2170.39 2317.30 68.12 o -1 12 1 11514.92 12017.49 180.00 o 0 12 1 12137.44 11920.32 207.43 o 1 12 1 8964.84 9107.18 221.60 o 5 12 1 1514.97 1550.06 65.11 o 6 12 1 2019.08 1899.99 72.44 o 8 12 1 568.25 610.08 51.44 o 9 12 1 397.41 507.17 71.42 o 10 12 1 289.51 247.54 41.66 o 11 12 1 36.70 55.19 34.26 o 12 12 1 297.16 322.66 49.51 o -11 13 1 1669.48 1601.06 83.97 o -10 13 1 1035.94 1051.71 59.47 o -9 13 1 63.34 77.97 29.56 o -8 13 1 75.22 59.34 31.69 o -6 13 1 2344.76 2549.35 79.94 o -5 13 1 3872.61 3756.72 97.48 o -3 13 1 10056.74 9246.8 36 3 232.80 195.20 48.41 o 0 36 3 28.36 -5.21 36.46 o 1 36 3 471.26 484.36 61.88 o 2 36 3 523.29 517.51 75.37 o 3 36 3 520.08 485.69 64.25 o 4 36 3 48.26 56.16 63.88 o 5 36 3 64.64 94.32 67.64 o 6 36 3 92.77 129.20 49.89 o -7 37 3 5.60 78.98 48.20 o -6 37 3 5.70 0.07 45.50 o -5 37 3 24.99 53.57 39.82 o -4 37 3 40.64 53.85 42.68 o -3 37 3 3.85 15.49 40.39 o -2 37 3 29.81 42.86 41.09 o -1 37 3 275.95 257.86 52.09 o 0 37 3 452.56 599.74 62.46 o 1 37 3 179.20 167.36 52.87 o 2 37 3 123.72 151.46 58.71 o 3 37 3 129.85 79.92 47.74 o 4 37 3 66.20 68.60 47.44 o 5 37 3 34.06 78.15 51.31 o -6 38 3 552.31 564.67 70.79 o -5 38 3 1079.23 1209.33 92.59 o -4 38 3 424.25 370.32 59.20 o -1 38 3 71.74 50.83 42.06 o 0 38 3 13.26 45.51 40.44 o 1 38 3 765.58 731.72 84.82 o 2 38 3 1589.42 1655.41 145.04 o 3 38 3 1606.69 1511.55 101.95 o 4 38 3 498.40 521.08 71.75 o 5 38 3 311.00 547.57 165.99 o -6 39 3 4.69 21.89 46.40 o -5 39 3 0.04 21.04 44.83 o -4 39 3 279.55 270.04 56.29 o -3 39 3 493.43 554.30 67.04 o -2 39 3 1152.60 1182.97 88.08 o -1 39 3 1168.86 1188.43 86.72 o 0 39 3 470.17 406.11 58.34 o 1 39 3 622.82 543.97 74.28 o 2 39 3 358.59 476.79 143.24 o 3 39 3 1.03 58.99 64.31 o 4 39 3 198.30 152.69 54.81 o -5 40 3 8.66 6.41 44.39 o -4 40 3 54.25 27.49 45.45 o -3 40 3 87.26 85.04 46.82 o -2 40 3 66.93 48.69 45.23 o -1 40 3 6.12 5.89 42.16 o 0 40 3 7.78 32.49 41.26 o 1 40 3 27.20 -2.90 47.37 o 2 40 3 23.88 0.44 44.48 o 3 40 3 14.78 -1.29 48.46 o 4 40 3 186.23 196.42 58.96 o -4 41 3 265.48 267.80 59.05 o -3 41 3 378.59 369.67 62.81 o -2 41 3 550.73 563.72 69.41 o -1 41 3 314.39 406.42 64.39 o 0 41 3 198.89 192.27 51.50 o 1 41 3 305.80 325.42 66.99 o 2 41 3 163.28 174.15 55.42 o 3 41 3 6.93 63.05 50.56 o -3 42 3 178.26 212.64 57.15 o -1 42 3 76.48 74.86 49.69 o 0 42 3 204.08 259.45 54.56 o 1 42 3 294.48 324.63 67.70 o 2 42 3 1144.90 1317.46 108.06 o -2 43 3 510.64 505.19 70.70 o -1 43 3 927.47 953.61 87.26 o 0 43 3 722.15 671.18 77.10 o 1 43 3 317.88 265.71 67.15 o -13 0 4 910.19 830.96 120.89 o -12 0 4 837.80 723.02 96.33 o -11 0 4 908.85 926.11 100.59 o -10 0 4 1520.00 1511.90 123.58 o -9 0 4 154.93 215.39 85.07 o -1 0 4 3632.24 4028.96 221.03 o 0 0 4 1447.94 1419.22 73.72 o 1 0 4 4888.81 4835.03 141.69 o 2 0 4 14348.63 15155.18 337.16 o 3 0 4 3423.30 3202.73 99.39 o 5 0 4 3296.45 3147.77 109.60 o 6 0 4 1314.97 1399.68 79.36 o 7 0 4 9684.13 8725.65 250.71 o 8 0 4 6510.52 6270.77 210.30 o 9 0 4 203.46 263.09 49.76 o 11 0 4 1576.20 1667.37 125.88 o -13 1 4 0.03 47.53 47.57 o -12 1 4 0.16 23.56 37.81 o -11 1 4 438.10 480.16 52.38 o -10 1 4 14.27 105.17 52.39 o -4 1 4 598.99 840.13 63.72 o -2 1 4 9168.51 9232.64 253.10 o 0 1 4 2184.36 2217.74 63.02 o 2 1 4 9639.81 10383.92 209.84 o 3 1 4 557.16 672.23 34.95 o 7 1 4 132.46 152.97 37.42 o 8 1 4 1152.17 1314.42 73.17 o 9 1 4 1088.96 1188.00 63.72 o 10 1 4 411.19 460.09 52.01 o 11 1 4 24.73 82.13 41.94 o -13 2 4 65.21 42.39 45.17 o -12 2 4 4.68 -0.59 34.78 o -11 2 4 0.61 30.93 33.56 o -10 2 4 217.31 240.05 47.39 o -9 2 4 0.98 154.78 53.79 o -8 2 4 84.83 204.94 51.58 o 0 2 4 1269.52 1342.33 47.57 o 1 2 4 4437.51 4756.39 97.20 o 2 2 4 1229.78 2056.60 60.49 o 3 2 4 164.87 161.32 21.63 o 5 2 4 49.78 178.28 25.79 o 6 2 4 118.60 132.08 25.78 o 7 2 4 420.30 441.45 44.26 o 8 2 4 0.38 74.32 34.06 o 9 2 4 21.82 120.20 35.52 o 10 2 4 2.65 50.41 35.64 o 11 2 4 25.85 33.10 41.80 o -13 3 4 0.20 69.24 47.04 o -12 3 4 111.83 152.27 42.26 o -11 3 4 426.22 563.05 55.50 o -10 3 4 1447.53 1530.45 91.83 o -8 3 4 2627.98 2545.33 106.40 o -7 3 4 1527.72 1568.98 81.90 o -6 3 4 528.30 563.17 60.78 o 0 3 4 11181.87 10673.47 189.76 o 1 3 4 11542.72 11105.05 189.67 o 2 3 4 8544.35 8579.45 157.80 o 3 3 4 315.63 372.53 29.51 o 4 3 4 2620.04 2613.90 66.06 o 5 3 4 2131.71 2103.02 59.29 o 6 3 4 3.23 22.82 26.63 o 7 3 4 961.48 1000.94 58.04 o 8 3 4 3207.98 3344.55 106.39 o 10 3 4 1006.69 1059.82 78.17 o 11 3 4 70.10 63.04 43.94 o -13 4 4 855.21 736.86 72.26 o -12 4 4 1061.98 1030.44 71.00 o -11 4 4 1495.63 1513.11 82.61 o -10 4 4 1538.28 1546.95 90.01 o -9 4 4 794.40 733.90 171.29 o -8 4 4 510.22 690.87 59.14 o -7 4 4 1554.40 1629.63 81.01 o 0 4 4 777.46 737.38 33.17 o 1 4 4 7460.95 7516.95 145.09 o 2 4 4 5443.25 5361.46 104.85 o 4 4 4 5995.21 5750.18 113.81 o 5 4 4 2731.50 2662.18 70.37 o 6 4 4 1812.35 1777.55 66.88 o 7 4 4 2286.32 2179.82 76.91 o 8 4 4 590.74 651.31 54.38 o 9 4 4 110.25 144.70 35.83 o 10 4 4 938.25 891.99 73.93 o 11 4 4 782.75 773.52 85.93 o -13 5 4 6.13 18.71 41.31 o -12 5 4 0.90 29.18 34.73 o -11 5 4 185.45 258.58 45.03 o -10 5 4 130.17 231.93 56.26 o -9 5 4 85.90 152.19 47.33 o -8 5 4 393.61 495.35 52.23 o -4 5 4 517.72 553.95 63.45 o 0 5 4 1665.19 1593.56 56.35 o 2 5 4 1175.54 1173.17 43.33 o 3 5 4 486.62 558.36 34.49 o 4 5 4 521.35 625.47 39.33 o 5 5 4 639.15 643.42 42.10 o 7 5 4 1899.61 1736.42 70.40 o 8 5 4 270.41 364.31 45.12 o 9 5 4 466.56 424.73 48.07 o 10 5 4 700.73 692.96 65.49 o 11 5 4 126.11 161.14 50.85 o -13 6 4 74.10 43.87 43.38 o -12 6 4 114.94 125.31 39.37 o -11 6 4 7.06 20.29 31.56 o -10 6 4 236.37 283.81 43.66 o -7 6 4 3.14 73.75 39.51 o -5 6 4 1108.60 1119.50 54.61 o -4 6 4 2032.28 1988.57 64.00 o -2 6 4 2452.77 2610.93 91.62 o 0 6 4 5.99 22.83 18.50 o 2 6 4 2783.86 3000.79 70.41 o 3 6 4 2275.57 2191.06 63.32 o 5 6 4 1095.54 1116.46 56.22 o 6 6 4 1737.78 1737.32 66.80 o 7 6 4 304.99 351.91 41.80 o 9 6 4 96.84 140.68 34.26 o 10 6 4 547.06 543.30 63.58 o 11 6 4 240.50 256.52 55.79 o -13 7 4 8.23 -9.00 40.49 o -12 7 4 237.90 286.36 46.48 o -11 7 4 400.41 385.90 46.72 o -10 7 4 3372.07 3100.94 91.57 o -7 7 4 3319.46 3073.97 91.51 o -5 7 4 77.81 75.64 24.73 o -4 7 4 696.20 840.81 43.24 o -3 7 4 5179.83 4971.56 116.35 o -2 7 4 3677.78 3868.64 306.37 o 0 7 4 4988.29 4723.55 111.65 o 2 7 4 5343.41 5226.48 102.71 o 3 7 4 4263.55 4181.45 100.74 o 4 7 4 823.15 774.23 45.71 o 5 7 4 104.74 61.97 23.88 o 7 7 4 2417.70 2471.76 85.18 o 8 7 4 2871.84 2660.35 96.22 o 9 7 4 1492.35 1513.85 77.43 o 11 7 4 521.83 457.41 61.54 o -13 8 4 443.15 364.08 59.18 o -12 8 4 649.65 693.73 61.17 o -11 8 4 642.77 559.88 53.12 o -10 8 4 354.86 406.66 41.05 o -9 8 4 374.30 423.40 49.57 o -8 8 4 20.86 77.89 34.50 o -5 8 4 3341.04 3150.17 95.62 o -2 8 4 2400.66 2128.90 63.32 o -1 8 4 3362.02 3120.29 89.68 o 0 8 4 183.93 188.64 28.86 o 4 8 4 3670.98 3587.43 84.77 o 5 8 4 3918.71 3930.05 95.78 o 6 8 4 696.55 717.88 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31581.76 - -3#76-'.250.'*)3B .5 8 -"#.161.3+&;? 14  25=.7= -3%=<"".7.1? 24 1>$ - 2?#=?'86.180<#%!4 81.5= o 33#'16.+10?!82512#70 -&&7?(#.470.&$'9S -)2 8 "#.146.0#";? 23 1:=.6= -3$77!&.{1.29 26 13+ - 2< <6*56.110="/#5 ;<.88 o >0#%16.+40?"125 31#<3 /!??1+.620.$!"7B -'4 9 -"$.3#8.020<:$38  ?>.88 3,886&.~7.4:44 13* 15#<=%'4.710?!,%8  5;.76 o 32#&"8.(70?!638 70#<4 - -"#6?<$.320. &"7O -'1 9 3'.6!6.3$(9:$ 36  2;8.99 ""=?0+.|7.5;3& 13* - 242=;&!6.090? /#4  89.4> o 30#+&7?)10?"538 95.84 - - &6:7#.440.$#!8B $2 10 "".!%2.5"&!.|0.2= 0! 13) 8+?;1&3.010?#+.9 5;.3: o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data_i12741 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H68 N8 Zr' _chemical_formula_weight 680.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zr' 'Zr' -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.4071(3) _cell_length_b 34.7445(9) _cell_length_c 10.5047(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.9790(10) _cell_angle_gamma 90.00 _cell_volume 3701.35(18) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9019 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 24.26 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.221 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1472 _exptl_absorpt_coefficient_mu 0.331 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9073 _exptl_absorpt_correction_T_max 0.9490 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2003)' _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (600 frames), at \f = 90.00 \% (600 frames), at \f = 180 \% (600 frames) and at \f = 270 \% (600 frames). Frame width = 0.30 \& in \w. Data is merged, corrected for decay, and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS APEX diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 836.6 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 1 _diffrn_reflns_number 50599 _diffrn_reflns_av_R_equivalents 0.0854 _diffrn_reflns_av_sigmaI/netI 0.0736 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_k_max 44 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 27.10 _reflns_number_total 6653 _reflns_number_gt 4972 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2001)' _computing_publication_material 'SHELXTL (Sheldrick, 2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6653 _refine_ls_number_parameters 396 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0678 _refine_ls_R_factor_gt 0.0441 _refine_ls_wR_factor_ref 0.0971 _refine_ls_wR_factor_gt 0.0910 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.006 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zr Zr 0.44069(2) 0.113698(7) 0.31039(3) 0.02180(8) Uani 1 1 d . . . N1 N 0.3777(2) 0.17690(6) 0.2521(2) 0.0282(5) Uani 1 1 d . . . N2 N 0.5898(2) 0.16046(6) 0.3195(2) 0.0240(5) Uani 1 1 d . . . N3 N 0.5436(2) 0.22597(6) 0.2593(3) 0.0342(6) Uani 1 1 d . . . N4 N 0.2668(2) 0.08997(6) 0.1674(2) 0.0233(5) Uani 1 1 d . . . N5 N 0.4538(2) 0.09637(6) 0.0981(2) 0.0225(4) Uani 1 1 d . . . N6 N 0.2646(2) 0.07148(7) -0.0533(2) 0.0282(5) Uani 1 1 d . . . N7 N 0.3739(2) 0.11930(7) 0.4835(2) 0.0315(5) Uani 1 1 d . . . N8 N 0.5577(2) 0.06652(7) 0.3888(2) 0.0291(5) Uani 1 1 d . . . C1 C 0.2658(4) 0.19936(13) 0.0311(4) 0.0579(11) Uani 1 1 d . . . H1A H 0.2589 0.1726 -0.0019 0.069 Uiso 1 1 calc R . . H1B H 0.3493 0.2104 0.0172 0.069 Uiso 1 1 calc R . . C2 C 0.1489(4) 0.22301(15) -0.0451(4) 0.0734(14) Uani 1 1 d . . . H2A H 0.1626 0.2504 -0.0204 0.088 Uiso 1 1 calc R . . H2B H 0.1456 0.2209 -0.1397 0.088 Uiso 1 1 calc R . . C3 C 0.0198(3) 0.20992(11) -0.0194(4) 0.0495(9) Uani 1 1 d . . . H3A H -0.0502 0.2281 -0.0616 0.059 Uiso 1 1 calc R . . H3B H -0.0022 0.1843 -0.0598 0.059 Uiso 1 1 calc R . . C4 C 0.0210(3) 0.20742(12) 0.1222(4) 0.0557(10) Uani 1 1 d . . . H4A H -0.0624 0.1956 0.1333 0.067 Uiso 1 1 calc R . . H4B H 0.0266 0.2337 0.1598 0.067 Uiso 1 1 calc R . . C5 C 0.1381(3) 0.18334(11) 0.1958(4) 0.0463(9) Uani 1 1 d . . . H5A H 0.1388 0.1833 0.2902 0.056 Uiso 1 1 calc R . . H5B H 0.1279 0.1564 0.1641 0.056 Uiso 1 1 calc R . . C6 C 0.2676(3) 0.19935(8) 0.1759(3) 0.0323(7) Uani 1 1 d . . . H6A H 0.2764 0.2265 0.2079 0.039 Uiso 1 1 calc R . . C7 C 0.8215(3) 0.14083(10) 0.3840(3) 0.0342(7) Uani 1 1 d . . . H7A H 0.8290 0.1417 0.2918 0.041 Uiso 1 1 calc R . . H7B H 0.7937 0.1145 0.4024 0.041 Uiso 1 1 calc R . . C8 C 0.9564(3) 0.14985(11) 0.4740(3) 0.0432(8) Uani 1 1 d . . . H8A H 1.0205 0.1298 0.4629 0.052 Uiso 1 1 calc R . . H8B H 0.9886 0.1749 0.4486 0.052 Uiso 1 1 calc R . . C9 C 0.9484(3) 0.15148(10) 0.6156(3) 0.0384(7) Uani 1 1 d . . . H9A H 1.0353 0.1590 0.6700 0.046 Uiso 1 1 calc R . . H9B H 0.9260 0.1257 0.6442 0.046 Uiso 1 1 calc R . . C10 C 0.8444(3) 0.18034(9) 0.6348(3) 0.0338(7) Uani 1 1 d . . . H10A H 0.8375 0.1801 0.7273 0.041 Uiso 1 1 calc R . . H10B H 0.8708 0.2065 0.6138 0.041 Uiso 1 1 calc R . . C11 C 0.7112(3) 0.17036(8) 0.5470(3) 0.0292(6) Uani 1 1 d . . . H11A H 0.6823 0.1449 0.5722 0.035 Uiso 1 1 calc R . . H11B H 0.6451 0.1897 0.5593 0.035 Uiso 1 1 calc R . . C12 C 0.7187(2) 0.16954(8) 0.4045(3) 0.0253(6) Uani 1 1 d . . . H12A H 0.7459 0.1957 0.3804 0.030 Uiso 1 1 calc R . . C13 C 0.5022(3) 0.18869(7) 0.2755(3) 0.0258(6) Uani 1 1 d . . . C14 C 0.6484(3) 0.23304(10) 0.1909(4) 0.0445(8) Uani 1 1 d . . . H14A H 0.6851 0.2084 0.1706 0.067 Uiso 1 1 calc R . . H14B H 0.7179 0.2484 0.2465 0.067 Uiso 1 1 calc R . . H14C H 0.6126 0.2470 0.1097 0.067 Uiso 1 1 calc R . . C15 C 0.4763(3) 0.25924(9) 0.2922(5) 0.0575(11) Uani 1 1 d . . . H15A H 0.4297 0.2525 0.3605 0.086 Uiso 1 1 calc R . . H15B H 0.4127 0.2683 0.2146 0.086 Uiso 1 1 calc R . . H15C H 0.5405 0.2796 0.3242 0.086 Uiso 1 1 calc R . . C16 C 0.0815(3) 0.07810(8) 0.2719(3) 0.0325(6) Uani 1 1 d . . . H16A H 0.0379 0.1024 0.2367 0.039 Uiso 1 1 calc R . . H16B H 0.1419 0.0839 0.3568 0.039 Uiso 1 1 calc R . . C17 C -0.0237(3) 0.04936(9) 0.2937(3) 0.0365(7) Uani 1 1 d . . . H17A H -0.0663 0.0595 0.3621 0.044 Uiso 1 1 calc R . . H17B H -0.0924 0.0468 0.2120 0.044 Uiso 1 1 calc R . . C18 C 0.0338(3) 0.01018(9) 0.3343(3) 0.0341(6) Uani 1 1 d . . . H18A H -0.0380 -0.0079 0.3403 0.041 Uiso 1 1 calc R . . H18B H 0.0940 0.0120 0.4217 0.041 Uiso 1 1 calc R . . C19 C 0.1093(3) -0.00504(8) 0.2361(3) 0.0314(6) Uani 1 1 d . . . H19A H 0.0476 -0.0089 0.1505 0.038 Uiso 1 1 calc R . . H19B H 0.1494 -0.0302 0.2663 0.038 Uiso 1 1 calc R . . C20 C 0.2177(3) 0.02329(8) 0.2206(3) 0.0289(6) Uani 1 1 d . . . H20A H 0.2831 0.0256 0.3047 0.035 Uiso 1 1 calc R . . H20B H 0.2636 0.0133 0.1546 0.035 Uiso 1 1 calc R . . C21 C 0.1609(2) 0.06291(8) 0.1785(3) 0.0254(5) Uani 1 1 d . . . H21A H 0.1004 0.0603 0.0903 0.031 Uiso 1 1 calc R . . C22 C 0.6475(3) 0.07264(8) 0.0269(3) 0.0291(6) Uani 1 1 d . . . H22A H 0.6999 0.0767 0.1170 0.035 Uiso 1 1 calc R . . H22B H 0.6127 0.0460 0.0212 0.035 Uiso 1 1 calc R . . C23 C 0.7373(3) 0.07724(9) -0.0688(3) 0.0356(7) Uani 1 1 d . . . H23A H 0.8128 0.0593 -0.0445 0.043 Uiso 1 1 calc R . . H23B H 0.6877 0.0704 -0.1579 0.043 Uiso 1 1 calc R . . C24 C 0.7882(3) 0.11810(9) -0.0690(3) 0.0358(7) Uani 1 1 d . . . H24A H 0.8468 0.1239 0.0170 0.043 Uiso 1 1 calc R . . H24B H 0.8406 0.1206 -0.1364 0.043 Uiso 1 1 calc R . . C25 C 0.6757(3) 0.14672(8) -0.0964(3) 0.0329(6) Uani 1 1 d . . . H25A H 0.6235 0.1430 -0.1867 0.039 Uiso 1 1 calc R . . H25B H 0.7118 0.1732 -0.0894 0.039 Uiso 1 1 calc R . . C26 C 0.5858(3) 0.14181(8) -0.0002(3) 0.0280(6) Uani 1 1 d . . . H26A H 0.6360 0.1483 0.0889 0.034 Uiso 1 1 calc R . . H26B H 0.5111 0.1600 -0.0236 0.034 Uiso 1 1 calc R . . C27 C 0.5322(2) 0.10093(8) -0.0003(3) 0.0242(5) Uani 1 1 d . . . H27A H 0.4752 0.0953 -0.0884 0.029 Uiso 1 1 calc R . . C28 C 0.3284(2) 0.08553(7) 0.0684(3) 0.0224(5) Uani 1 1 d . . . C29 C 0.1374(3) 0.08603(9) -0.1191(3) 0.0356(7) Uani 1 1 d . . . H29A H 0.1116 0.1071 -0.0679 0.053 Uiso 1 1 calc R . . H29B H 0.0720 0.0653 -0.1285 0.053 Uiso 1 1 calc R . . H29C H 0.1419 0.0956 -0.2058 0.053 Uiso 1 1 calc R . . C30 C 0.3156(3) 0.03935(8) -0.1137(3) 0.0344(7) Uani 1 1 d . . . H30A H 0.4006 0.0314 -0.0591 0.052 Uiso 1 1 calc R . . H30B H 0.3275 0.0470 -0.2001 0.052 Uiso 1 1 calc R . . H30C H 0.2532 0.0178 -0.1230 0.052 Uiso 1 1 calc R . . C31 C 0.3465(3) 0.15568(10) 0.5423(3) 0.0392(7) Uani 1 1 d . . . H31A H 0.2536 0.1565 0.5469 0.059 Uiso 1 1 calc R . . H31B H 0.3653 0.1772 0.4888 0.059 Uiso 1 1 calc R . . H31C H 0.4024 0.1578 0.6305 0.059 Uiso 1 1 calc R . . C32 C 0.3483(3) 0.08815(10) 0.5664(3) 0.0418(8) Uani 1 1 d . . . H32A H 0.2562 0.0892 0.5737 0.063 Uiso 1 1 calc R . . H32B H 0.4065 0.0907 0.6533 0.063 Uiso 1 1 calc R . . H32C H 0.3650 0.0635 0.5280 0.063 Uiso 1 1 calc R . . C33 C 0.6300(3) 0.06216(9) 0.5236(3) 0.0378(7) Uani 1 1 d . . . H33A H 0.6051 0.0378 0.5586 0.057 Uiso 1 1 calc R . . H33B H 0.6086 0.0836 0.5758 0.057 Uiso 1 1 calc R . . H33C H 0.7249 0.0621 0.5271 0.057 Uiso 1 1 calc R . . C34 C 0.5829(3) 0.03278(8) 0.3158(3) 0.0334(6) Uani 1 1 d . . . H34A H 0.5588 0.0095 0.3577 0.050 Uiso 1 1 calc R . . H34B H 0.6767 0.0318 0.3144 0.050 Uiso 1 1 calc R . . H34C H 0.5301 0.0344 0.2261 0.050 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zr 0.02013(11) 0.02031(13) 0.02347(13) 0.00079(11) 0.00176(8) -0.00089(10) N1 0.0227(11) 0.0226(11) 0.0355(14) 0.0004(10) -0.0016(10) 0.0012(9) N2 0.0190(10) 0.0220(11) 0.0288(12) -0.0002(10) 0.0007(9) -0.0008(8) N3 0.0323(12) 0.0184(11) 0.0468(16) 0.0024(11) -0.0019(11) -0.0021(9) N4 0.0201(10) 0.0225(11) 0.0271(12) -0.0022(9) 0.0050(9) -0.0017(8) N5 0.0209(10) 0.0228(11) 0.0238(11) 0.0024(9) 0.0048(8) 0.0006(8) N6 0.0265(11) 0.0296(12) 0.0259(12) -0.0040(10) 0.0003(9) -0.0007(9) N7 0.0297(12) 0.0378(14) 0.0259(12) -0.0018(11) 0.0043(10) -0.0019(10) N8 0.0284(11) 0.0257(12) 0.0304(12) 0.0071(10) 0.0007(10) 0.0000(9) C1 0.0416(19) 0.090(3) 0.042(2) 0.028(2) 0.0111(16) 0.0196(19) C2 0.054(2) 0.102(4) 0.059(3) 0.043(3) 0.002(2) 0.023(2) C3 0.0376(17) 0.049(2) 0.052(2) 0.0029(18) -0.0125(16) 0.0056(15) C4 0.0334(17) 0.069(3) 0.064(3) 0.006(2) 0.0093(17) 0.0169(17) C5 0.0304(16) 0.063(2) 0.046(2) 0.0113(18) 0.0095(14) 0.0129(15) C6 0.0294(14) 0.0220(13) 0.0404(17) 0.0006(13) -0.0030(12) 0.0034(11) C7 0.0212(12) 0.0517(19) 0.0288(15) -0.0078(14) 0.0037(11) 0.0047(12) C8 0.0242(14) 0.065(2) 0.0380(17) -0.0139(17) 0.0023(13) 0.0087(14) C9 0.0255(14) 0.051(2) 0.0337(16) -0.0025(15) -0.0035(12) 0.0067(13) C10 0.0289(14) 0.0417(17) 0.0299(15) -0.0068(13) 0.0044(12) -0.0011(12) C11 0.0216(12) 0.0340(15) 0.0316(15) -0.0087(12) 0.0051(11) -0.0006(10) C12 0.0200(12) 0.0256(14) 0.0288(14) 0.0022(12) 0.0022(10) -0.0022(10) C13 0.0282(13) 0.0215(13) 0.0259(14) -0.0008(11) 0.0019(11) -0.0020(10) C14 0.0444(18) 0.0379(18) 0.047(2) 0.0110(16) 0.0004(15) -0.0110(14) C15 0.0447(19) 0.0253(16) 0.093(3) -0.0145(19) -0.004(2) 0.0003(13) C16 0.0225(13) 0.0318(15) 0.0453(18) -0.0057(14) 0.0119(12) -0.0012(11) C17 0.0261(13) 0.0415(17) 0.0465(19) -0.0060(15) 0.0176(13) -0.0032(12) C18 0.0319(14) 0.0398(17) 0.0321(16) 0.0007(14) 0.0103(12) -0.0064(12) C19 0.0303(14) 0.0302(15) 0.0348(16) 0.0010(13) 0.0096(12) -0.0028(11) C20 0.0254(13) 0.0281(14) 0.0343(15) 0.0015(12) 0.0087(11) -0.0011(10) C21 0.0200(11) 0.0281(14) 0.0280(14) -0.0032(12) 0.0050(10) -0.0030(10) C22 0.0274(13) 0.0285(14) 0.0324(15) 0.0053(12) 0.0089(12) 0.0060(11) C23 0.0351(15) 0.0393(17) 0.0357(16) 0.0015(14) 0.0152(13) 0.0126(12) C24 0.0284(14) 0.0446(18) 0.0380(17) 0.0058(14) 0.0148(12) 0.0028(12) C25 0.0315(14) 0.0328(16) 0.0368(16) 0.0092(13) 0.0127(12) 0.0011(12) C26 0.0270(13) 0.0248(13) 0.0333(15) 0.0030(12) 0.0095(11) 0.0010(10) C27 0.0204(11) 0.0282(13) 0.0239(13) 0.0026(11) 0.0047(10) 0.0025(10) C28 0.0246(12) 0.0160(11) 0.0257(13) 0.0017(11) 0.0034(10) 0.0012(9) C29 0.0295(14) 0.0371(16) 0.0353(17) 0.0043(14) -0.0033(12) -0.0037(12) C30 0.0447(17) 0.0288(15) 0.0286(15) -0.0051(12) 0.0061(13) -0.0062(12) C31 0.0329(15) 0.052(2) 0.0326(16) -0.0073(15) 0.0082(13) 0.0030(14) C32 0.0467(18) 0.052(2) 0.0281(16) 0.0032(15) 0.0109(14) -0.0077(15) C33 0.0398(16) 0.0366(16) 0.0344(17) 0.0130(14) 0.0026(13) 0.0010(13) C34 0.0295(14) 0.0295(15) 0.0415(17) 0.0084(13) 0.0083(12) 0.0042(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zr N7 2.096(3) . ? Zr N8 2.097(2) . ? Zr N4 2.234(2) . ? Zr N2 2.234(2) . ? Zr N1 2.334(2) . ? Zr N5 2.343(2) . ? Zr C13 2.727(3) . ? Zr C28 2.730(3) . ? N1 C13 1.329(3) . ? N1 C6 1.467(3) . ? N2 C13 1.348(3) . ? N2 C12 1.469(3) . ? N3 C13 1.387(3) . ? N3 C15 1.434(4) . ? N3 C14 1.455(4) . ? N4 C28 1.348(3) . ? N4 C21 1.473(3) . ? N5 C28 1.327(3) . ? N5 C27 1.462(3) . ? N6 C28 1.390(3) . ? N6 C29 1.441(4) . ? N6 C30 1.442(4) . ? N7 C32 1.451(4) . ? N7 C31 1.463(4) . ? N8 C33 1.454(4) . ? N8 C34 1.457(4) . ? C1 C6 1.517(5) . ? C1 C2 1.536(5) . ? C2 C3 1.499(6) . ? C3 C4 35(2) 4(1) -3(1) -4(1) C(30) 45(2) 29(2) 29(2) -5(1) 6(1) -6(1) C(31) 33(2) 52(2) 33(2) -7(2) 8(1) 3(1) C(32) 47(2) 52(2) 28(2) 3(2) 11(1) -8(2) C(33) 40(2) 37(2) 34(2) 13(1) 3(1) 1(1) C(34) 30(1) 30(2) 42(2) 8(1) 8(1) 4(1) _______________________________________________________________________ Table 5. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for i12741. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1A) 2589 1726 -19 69 H(1B) 3493 2104 172 69 H(2A) 1626 2504 -204 88 H(2B) 1456 2209 -1397 88 H(3A) -502 2281 -616 59 H(3B) -22 1843 -598 59 H(4A) -624 1956 1333 67 H(4B) 266 2337 1598 67 H(5A) 1388 1833 2902 56 H(5B) 1279 1564 1641 56 H(6A) 2764 2265 2079 39 H(7A) 8290 1417 2918 41 H(7B) 7937 1145 4024 41 H(8A) 10205 1298 4629 52 H(8B) 9886 1749 4486 52 H(9A) 10353 1590 6700 46 H(9B) 9260 1257 6442 46 H(10A) 8375 1801 7273 41 H(10B) 8708 2065 6138 41 H(11A) 6823 1449 5722 35 H(11B) 6451 1897 5593 35 H(12A) 7459 1957 3804 30 H(14A) 6851 2084 1706 67 H(14B) 7179 2484 2465 67 H(14C) 6126 2470 1097 67 H(15A) 4297 2525 3605 86 H(15B) 4127 2683 2146 86 H(15C) 5405 2796 3242 86 H(16A) 379 1024 2367 39 H(16B) 1419 839 3568 39 H(17A) -663 595 3621 44 H(17B) -924 468 2120 44 H(18A) -380 -79 3403 41 H(18B) 940 120 4217 41 H(19A) 476 -89 1505 38 H(19B) 1494 -302 2663 38 H(20A) 2831 256 3047 35 H(20B) 2636 133 1546 35 H(21A) 1004 603 903 31 H(22A) 6999 767 1170 35 H(22B) 6127 460 212 35 H(23A) 8128 593 -445 43 H(23B) 6877 704 -1579 43 H(24A) 8468 1239 170 43 H(24B) 8406 1206 -1364 43 H(25A) 6235 1430 -1867 39 H(25B) 7118 1732 -894 39 H(26A) 6360 1483 889 34 H(26B) 5111 1600 -236 34 H(27A) 4752 953 -884 29 H(29A) 1116 1071 -679 53 H(29B) 720 653 -1285 53 H(29C) 1419 956 -2058 53 H(30A) 4006 314 -591 52 H(30B) 3275 470 -2001 52 H(30C) 2532 178 -1230 52 H(31A) 2536 1565 5469 59 H(31B) 3653 1772 4888 59 H(31C) 4024 1578 6305 59 H(32A) 2562 892 5737 63 H(32B) 4065 907 6533 63 H(32C) 3650 635 5280 63 H(33A) 6051 378 5586 57 H(33B) 6086 836 5758 57 H(33C) 7249 621 5271 57 H(34A) 5588 95 3577 50 H(34B) 6767 318 3144 50 H(34C) 5301 344 2261 50 ________________________________________________________________ Table 6. Torsion angles [deg] for i12741. ________________________________________________________________ N(7)-Zr-N(1)-C(13) 108.13(18) N(8)-Zr-N(1)-C(13) 14.8(4) N(4)-Zr-N(1)-C(13) -147.89(17) N(2)-Zr-N(1)-C(13) 0.97(16) N(5)-Zr-N(1)-C(13) -89.38(17) C(28)-Zr-N(1)-C(13) -118.49(18) N(7)-Zr-N(1)-C(6) -94.1(3) N(8)-Zr-N(1)-C(6) 172.6(3) N(4)-Zr-N(1)-C(6) 9.8(3) N(2)-Zr-N(1)-C(6) 158.7(4) N(5)-Zr-N(1)-C(6) 68.4(3) C(13)-Zr-N(1)-C(6) 157.7(4) C(28)-Zr-N(1)-C(6) 39.2(3) N(7)-Zr-N(2)-C(13) -82.39(18) N(8)-Zr-N(2)-C(13) -176.26(17) N(4)-Zr-N(2)-C(13) 50.1(2) N(1)-Zr-N(2)-C(13) -0.96(16) N(5)-Zr-N(2)-C(13) 92.05(17) C(28)-Zr-N(2)-C(13) 75.61(18) N(7)-Zr-N(2)-C(12) 64.2(3) N(8)-Zr-N(2)-C(12) -29.7(3) N(4)-Zr-N(2)-C(12) -163.3(2) N(1)-Zr-N(2)-C(12) 145.6(3) N(5)-Zr-N(2)-C(12) -121.4(2) C(13)-Zr-N(2)-C(12) 146.6(3) C(28)-Zr-N(2)-C(12) -137.8(2) N(7)-Zr-N(4)-C(28) -175.60(15) N(8)-Zr-N(4)-C(28) -80.82(17) N(2)-Zr-N(4)-C(28) 51.6(2) N(1)-Zr-N(4)-C(28) 93.24(16) N(5)-Zr-N(4)-C(28) 0.02(14) C(13)-Zr-N(4)-C(28) 76.48(17) N(7)-Zr-N(4)-C(21) -35.0(2) N(8)-Zr-N(4)-C(21) 59.8(2) N(2)-Zr-N(4)-C(21) -167.8(2) N(1)-Zr-N(4)-C(21) -126.2(2) N(5)-Zr-N(4)-C(21) 140.6(3) C(13)-Zr-N(4)-C(21) -142.9(2) C(28)-Zr-N(4)-C(21) 140.6(3) N(7)-Zr-N(5)-C(28) 13.8(3) N(8)-Zr-N(5)-C(28) 108.91(16) N(4)-Zr-N(5)-C(28) -0.02(14) N(2)-Zr-N(5)-C(28) -148.61(15) N(1)-Zr-N(5)-C(28) -89.97(15) C(13)-Zr-N(5)-C(28) -119.15(15) N(7)-Zr-N(5)-C(27) 176.9(3) N(8)-Zr-N(5)-C(27) -88.0(3) N(4)-Zr-N(5)-C(27) 163.1(3) N(2)-Zr-N(5)-C(27) 14.5(3) N(1)-Zr-N(5)-C(27) 73.1(3) C(13)-Zr-N(5)-C(27) 44.0(3) C(28)-Zr-N(5)-C(27) 163.1(4) N(8)-Zr-N(7)-C(32) -35.6(2) N(4)-Zr-N(7)-C(32) 71.8(2) N(2)-Zr-N(7)-C(32) -138.6(2) N(1)-Zr-N(7)-C(32) 163.9(2) N(5)-Zr-N(7)-C(32) 59.6(4) C(13)-Zr-N(7)-C(32) -168.1(2) C(28)-Zr-N(7)-C(32) 68.8(3) N(8)-Zr-N(7)-C(31) 143.6(2) N(4)-Zr-N(7)-C(31) -109.0(2) N(2)-Zr-N(7)-C(31) 40.6(2) N(1)-Zr-N(7)-C(31) -16.9(2) N(5)-Zr-N(7)-C(31) -121.2(3) C(13)-Zr-N(7)-C(31) 11.1(2) C(28)-Zr-N(7)-C(31) -112.0(2) N(7)-Zr-N(8)-C(33) -37.5(2) N(4)-Zr-N(8)-C(33) -142.2(2) N(2)-Zr-N(8)-C(33) 68.0(2) N(1)-Zr-N(8)-C(33) 55.9(4) N(5)-Zr-N(8)-C(33) 160.5(2) C(13)-Zr-N(8)-C(33) 65.5(3) C(28)-Zr-N(8)-C(33) -171.7(2) N(7)-Zr-N(8)-C(34) 144.2(2) N(4)-Zr-N(8)-C(34) 39.4(2) N(2)-Zr-N(8)-C(34) -110.4(2) N(1)-Zr-N(8)-C(34) -122.5(3) N(5)-Zr-N(8)-C(34) -17.9(2) C(13)-Zr-N(8)-C(34) -112.9(2) C(28)-Zr-N(8)-C(34) 10.0(2) C(6)-C(1)-C(2)-C(3) -54.3(5) C(1)-C(2)-C(3)-C(4) 51.5(5) C(2)-C(3)-C(4)-C(5) -52.0(5) C(3)-C(4)-C(5)-C(6) 56.3(4) C(13)-N(1)-C(6)-C(5) -165.8(3) Zr-N(1)-C(6)-C(5) 41.1(5) C(13)-N(1)-C(6)-C(1) 72.6(4) Zr-N(1)-C(6)-C(1) -80.5(4) C(4)-C(5)-C(6)-N(1) 177.3(3) C(4)-C(5)-C(6)-C(1) -59.1(4) C(2)-C(1)-C(6)-N(1) 179.7(3) C(2)-C(1)-C(6)-C(5) 57.7(4) C(12)-C(7)-C(8)-C(9) 55.4(4) C(7)-C(8)-C(9)-C(10) -55.5(4) C(8)-C(9)-C(10)-C(11) 56.5(4) C(9)-C(10)-C(11)-C(12) -57.9(3) C(13)-N(2)-C(12)-C(7) -149.9(3) Zr-N(2)-C(12)-C(7) 69.6(3) C(13)-N(2)-C(12)-C(11) 87.2(3) Zr-N(2)-C(12)-C(11) -53.3(3) C(8)-C(7)-C(12)-N(2) -179.2(2) C(8)-C(7)-C(12)-C(11) -55.8(3) C(10)-C(11)-C(12)-N(2) -179.2(2) C(10)-C(11)-C(12)-C(7) 57.8(3) C(6)-N(1)-C(13)-N(2) -165.1(3) Zr-N(1)-C(13)-N(2) -1.5(2) C(6)-N(1)-C(13)-N(3) 15.6(5) Zr-N(1)-C(13)-N(3) 179.2(3) C(6)-N(1)-C(13)-Zr -163.6(3) C(12)-N(2)-C(13)-N(1) -151.8(2) Zr-N(2)-C(13)-N(1) 1.6(3) C(12)-N(2)-C(13)-N(3) 27.5(4) Zr-N(2)-C(13)-N(3) -179.1(2) C(12)-N(2)-C(13)-Zr -153.4(3) C(15)-N(3)-C(13)-N(1) 39.0(5) C(14)-N(3)-C(13)-N(1) -132.6(3) C(15)-N(3)-C(13)-N(2) -140.2(3) C(14)-N(3)-C(13)-N(2) 48.2(4) C(15)-N(3)-C(13)-Zr -150(3) C(14)-N(3)-C(13)-Zr 39(3) N(7)-Zr-C(13)-N(1) -74.35(18) N(8)-Zr-C(13)-N(1) -173.42(17) N(4)-Zr-C(13)-N(1) 36.3(2) N(2)-Zr-C(13)-N(1) -178.3(3) N(5)-Zr-C(13)-N(1) 92.37(18) C(28)-Zr-C(13)-N(1) 66.12(18) N(7)-Zr-C(13)-N(2) 103.96(17) N(8)-Zr-C(13)-N(2) 4.9(2) N(4)-Zr-C(13)-N(2) -145.39(16) N(1)-Zr-C(13)-N(2) 178.3(3) N(5)-Zr-C(13)-N(2) -89.32(17) C(28)-Zr-C(13)-N(2) -115.56(17) N(7)-Zr-C(13)-N(3) 114(3) N(8)-Zr-C(13)-N(3) 15(3) N(4)-Zr-C(13)-N(3) -135(3) N(2)-Zr-C(13)-N(3) 10(3) N(1)-Zr-C(13)-N(3) -172(3) N(5)-Zr-C(13)-N(3) -79(3) C(28)-Zr-C(13)-N(3) -106(3) C(21)-C(16)-C(17)-C(18) 53.0(4) C(16)-C(17)-C(18)-C(19) -54.6(3) C(17)-C(18)-C(19)-C(20) 56.8(3) C(18)-C(19)-C(20)-C(21) -57.3(3) C(28)-N(4)-C(21)-C(16) -165.5(2) Zr-N(4)-C(21)-C(16) 60.6(3) C(28)-N(4)-C(21)-C(20) 70.9(3) Zr-N(4)-C(21)-C(20) -63.1(3) C(17)-C(16)-C(21)-N(4) -175.9(2) C(17)-C(16)-C(21)-C(20) -52.5(3) C(19)-C(20)-C(21)-N(4) 178.5(2) C(19)-C(20)-C(21)-C(16) 55.0(3) C(27)-C(22)-C(23)-C(24) 56.0(3) C(22)-C(23)-C(24)-C(25) -55.0(3) C(23)-C(24)-C(25)-C(26) 54.9(3) C(24)-C(25)-C(26)-C(27) -56.0(3) C(28)-N(5)-C(27)-C(26) 121.4(3) Zr-N(5)-C(27)-C(26) -38.4(4) C(28)-N(5)-C(27)-C(22) -117.8(3) Zr-N(5)-C(27)-C(22) 82.4(3) C(25)-C(26)-C(27)-N(5) 176.3(2) C(25)-C(26)-C(27)-C(22) 55.1(3) C(23)-C(22)-C(27)-N(5) -177.3(2) C(23)-C(22)-C(27)-C(26) -55.2(3) C(27)-N(5)-C(28)-N(4) -168.2(2) Zr-N(5)-C(28)-N(4) 0.0(2) C(27)-N(5)-C(28)-N(6) 10.8(4) Zr-N(5)-C(28)-N(6) 179.1(2) C(27)-N(5)-C(28)-Zr -168.2(3) C(21)-N(4)-C(28)-N(5) -148.4(2) Zr-N(4)-C(28)-N(5) 0.0(2) C(21)-N(4)-C(28)-N(6) 32.6(4) Zr-N(4)-C(28)-N(6) -179.1(2) C(21)-N(4)-C(28)-Zr -148.4(2) C(29)-N(6)-C(28)-N(5) -132.0(3) C(30)-N(6)-C(28)-N(5) 54.2(4) C(29)-N(6)-C(28)-N(4) 47.0(4) C(30)-N(6)-C(28)-N(4) -126.8(3) C(29)-N(6)-C(28)-Zr 33(4) C(30)-N(6)-C(28)-Zr -141(3) N(7)-Zr-C(28)-N(5) -174.18(15) N(8)-Zr-C(28)-N(5) -73.88(16) N(4)-Zr-C(28)-N(5) 180.0(2) N(2)-Zr-C(28)-N(5) 35.62(17) N(1)-Zr-C(28)-N(5) 91.85(15) C(13)-Zr-C(28)-N(5) 65.36(16) N(7)-Zr-C(28)-N(4) 5.9(2) N(8)-Zr-C(28)-N(4) 106.17(16) N(2)-Zr-C(28)-N(4) -144.34(15) N(1)-Zr-C(28)-N(4) -88.11(16) N(5)-Zr-C(28)-N(4) -180.0(2) C(13)-Zr-C(28)-N(4) -114.60(16) N(7)-Zr-C(28)-N(6) 21(4) N(8)-Zr-C(28)-N(6) 121(3) N(4)-Zr-C(28)-N(6) 15(3) N(2)-Zr-C(28)-N(6) -130(3) N(1)-Zr-C(28)-N(6) -73(3) N(5)-Zr-C(28)-N(6) -165(4) C(13)-Zr-C(28)-N(6) -100(3) ________________________________________________________________ Symmetry transformations used to generate equivalent atoms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"n$g|mV)=&{X;^}6ƔÌټ+#Ϫٿ& >7Cr7եbkdP2渗LȦ:~V$x}#*089uՍ5Oή#/|O 9uMv^ΣjkuYo[ZB,] m㩽Fc|ğ5gio*T&(fPqu7#ø|ik@ EdѝMr%TmT3к冨|b]tN; Mj ` Sm t$P\ckwh0Wlq/z/2Uuu~, SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction -------------------------------------------------------------------------- Equivalent reflections defined by point group 2/m for scaling Equivalent reflections defined by point group 2/m for error model Reading file i13541_0m.raw Mean and maximum errors in direction cosine check function = 0.000 0.000 The mean error should not exceed 0.005, and is usually caused by matrix changes during data processing. Approximate wavelength, cell and maximum 2-theta (from cosines etc.): 0.71066 14.064 10.570 15.421 90.008 114.784 90.032 55.02 ============================================================================== PART 1 - Refinement of parameters to model systematic errors Thresholds should now be specified for excluding reflections from the parameter refinement; these reflections may still be corrected and included in the final output .hkl file 17708 Reflections of which 4966 unique; 19.44 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 235 1887 921 667 330 407 238 121 160 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 1251 466 387 352 303 875 447 256 629 Settings for parameter refinement: Maximum resolution = 0.1000 A (Intensity/sigma) threshold = 1.500 Restraint esd for equal adjacent scale factors = 0.0050 Maximum odd and even orders for spherical harmonics = 3 6 13080 Reflections employed for parameter determination Effective data to parameter ratio = 10.28 wR2(int) = 0.0424 (selected reflections only, before parameter refinement) Cycle wR2(incid) wR2(diffr) Mean wt. 1 0.0404 0.0386 0.9441 2 0.0381 0.0379 0.9441 3 0.0378 0.0378 0.9439 4 0.0378 0.0378 0.9438 5 0.0377 0.0377 0.9437 6 0.0377 0.0377 0.9437 7 0.0377 0.0377 0.9437 8 0.0377 0.0377 0.9437 9 0.0377 0.0377 0.9437 10 0.0377 0.0377 0.9437 11 0.0377 0.0377 0.9437 12 0.0377 0.0377 0.9437 13 0.0377 0.0377 0.9437 14 0.0377 0.0377 0.9436 15 0.0377 0.0377 0.9436 16 0.0377 0.0377 0.9436 17 0.0377 0.0377 0.9436 18 0.0377 0.0377 0.9436 19 0.0377 0.0377 0.9436 20 0.0377 0.0377 0.9436 21 0.0377 0.0377 0.9436 22 0.0377 0.0377 0.9436 23 0.0377 0.0377 0.9436 24 0.0377 0.0377 0.9436 25 0.0377 0.0377 0.9436 26 0.0377 0.0377 0.9436 27 0.0377 0.0377 0.9436 28 0.0377 0.0377 0.9436 29 0.0377 0.0377 0.9436 30 0.0377 0.0377 0.9436 31 0.0377 0.0377 0.9436 32 0.0377 0.0377 0.9436 33 0.0377 0.0377 0.9437 34 0.0377 0.0377 0.9437 35 0.0377 0.0377 0.9437 36 0.0377 0.0377 0.9437 37 0.0377 0.0377 0.9437 38 0.0377 0.0377 0.9437 39 0.0377 0.0377 0.9437 40 0.0377 0.0377 0.9437 41 0.0377 0.0377 0.9437 42 0.0377 0.0377 0.9437 43 0.0377 0.0377 0.9437 44 0.0377 0.0377 0.9437 45 0.0377 0.0377 0.9437 46 0.0377 0.0377 0.9437 47 0.0377 0.0377 0.9437 48 0.0377 0.0377 0.9437 49 0.0377 0.0377 0.9437 50 0.0377 0.0377 0.9437 wR2(int) = 0.0377 (selected reflections only, after parameter refinement) ============================================================================== PART 2 - Reject outliers and establish error model Rejected reflections are ignored in the statistics and Postscript plots (except the detector diagnostics) and in the output .hkl file Before applying rejections there are: 17708 total and 4966 unique reflections assuming Friedel's law. Reflections rejected for which |I-|/su > 4.00 Where: su^2 = sigma(I)^2 + ( 0.04000 )^2 (sigma(I) from SAINT) 17662 total and 4966 unique reflections left after |I-|/su test (gI) raised to power 2.000 in error model g = 0.0161 gave best error model; g set to 0.0161 for statistics and .hkl file output Run 2-theta R(int) Incid. factors Diffr. factors K Total I>2sig(I) 1 22.5 0.0221 0.888 - 0.953 0.985 - 1.034 0.678 13748 10600 2 -2.5 0.0208 0.913 - 0.962 0.992 - 1.035 0.674 1803 1482 3 -20.0 0.0248 0.937 - 0.972 0.985 - 1.008 0.663 2111 1541 su = K * Sqrt[ sigma^2(I) + (g)^2.00 ] where sigma(I) is from SAINT The above statistics are based on all non-rejected data, ignoring reflections without equivalents when estimating R(int) and K. ============================================================================== PART 3 - Output Postscript diagnostics and corrected data Diagnostic plots written to Postscript file C:\frames\guest\i13541\work\i13541.eps 17662 Corrected reflections written to file C:\frames\guest\i13541\work\i13541_0m.hkl Estimated minimum and maximum transmission: 0.9237 0.9703 The ratio of these values is more reliable than their absolute values! 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( 28(!) ! B(s2) ! 4487)4) !"10676(2- !=103(2)!0 251) !` C(33) 7223(5) 10974(3) 3777(2) 28(1) C(34) 9141(5) 11256(4) 4238(3) 32(1) C(35) 9899(5) 11751(4) 4552(3) 34(1) C(36) 9571(5) 12555(4) 4770(3) 32(1) C(37) 8475(5) 12824(3) 4656(2) 28(1) C(38) 7709(5) 12327(4) 4333(2) 26(1) C(39) 8026(5) 11533(4) 4107(2) 25(1) C(40) 3963(5) 4688(4) 2244(3) 35(1) C(41) 4585(6) 5288(4) 2561(3) 40(2) C(42) 5634(6) 5593(4) 2401(3) 40(2) C(43) 6110(5) 5252(3) 1911(3) 32(1) C(44) 5556(5) 4640(4) 1581(2) 29(1) C(45) 4471(5) 4376(3) 1747(2) 29(1) C(46) 2849(6) 4381(5) 2418(3) 50(2) C(47) 6246(7) 6269(5) 2747(3) 54(2) C(48) 6079(5) 4279(4) 1050(3) 38(1) C(49) 3177(5) 3878(3) 934(2) 26(1) C(50) 4101(6) 2874(4) 1483(3) 44(2) C(51) 3484(5) 2456(4) 1079(3) 41(2) C(52) 2226(5) 2810(3) 244(3) 29(1) C(53) 1321(4) 3482(3) 46(2) 20(1) C(54) -28(4) 3671(3) 875(2) 21(1) C(55) -1097(5) 3473(4) 508(3) 29(1) C(56) -275(5) 4385(3) 1303(2) 29(1) C(57) 329(5) 2865(4) 1212(3) 32(1) C(58) 1819(5) 3987(3) -467(2) 23(1) C(59) 2955(5) 5182(4) -789(2) 35(1) C(60) 4171(6) 4879(5) -765(3) 57(2) C(61) 2901(5) 6148(4) -749(3) 37(1) C(62) 1281(6) 2874(4) -1148(3) 36(1) C(63) 187(6) 3069(4) -1490(3) 48(2) C(64) 2093(7) 2360(4) -1510(3) 50(2) C(65) 490(5) 6073(3) 289(3) 28(1) C(66) -1599(5) 5748(4) 192(3) 42(2) C(67) -2530(5) 5433(4) -116(4) 50(2) C(68) -2422(6) 5139(5) -674(4) 58(2) C(69) -1384(6) 5140(4) -919(3) 51(2) C(70) -445(6) 5456(4) -610(3) 38(2) C(71) -520(5) 5774(3) -45(3) 33(1) C(72) 2471(5) 6026(3) 1215(2) 27(1) C(73) 4291(5) 6338(4) 739(3) 33(1) C(74) 4973(5) 6853(4) 409(3) 40(2) C(75) 4590(5) 7637(4) 211(3) 36(1) C(76) 3510(5) 7907(3) 342(2) 29(1) C(77) 2831(5) 7388(3) 668(2) 28(1) C(78) 3202(5) 6589(4) 880(2) 26(1) O(1) 4533(6) 9415(5) 2184(3) 88(2) C(79) 3896(13) 8659(9) 1976(9) 218(9) C(80) 4828(11) 8032(8) 1953(5) 111(4) C(81) 3936(10) 10235(6) 2202(4) 92(3) C(82) 4705(15) 10927(7) 2439(6) 155(7) O(2) 705(6) 6759(5) 2807(4) 104(2) C(83) 372(11) 5931(8) 2565(6) 119(4) C(84) -743(11) 5704(9) 2750(5) 114(5) C(85) 1898(8) 7021(8) 2699(5) 99(3) C(86) 2076(10) 7894(9) 2879(7) 140(6) O(3) 8531(7) 3303(11) 2642(4) 204(6) C(87) 7395(14) 2958(15) 2718(7) 219(9) C(88) 7002(14) 2432(14) 2289(7) 192(9) C(89) 9362(13) 3253(14) 3109(6) 190(8) C(90) 10140(20) 3955(19) 2904(7) 349(19) ________________________________________________________________ Table 3. Bond lengths [A] and angles [deg] for i11584. _____________________________________________________________ Zr(1)-N(3) 1.979(4) Zr(1)-N(4) 2.063(4) Zr(1)-C(33) 2.313(5) Zr(1)-C(26) 2.345(5) Zr(1)-C(10) 2.531(5) Zr(1)-C(14) 2.736(5) Zr(1)-C(19) 2.808(5) Zr(2)-N(8) 1.991(4) Zr(2)-N(9) 2.066(4) Zr(2)-C(72) 2.308(5) Zr(2)-C(65) 2.353(5) Zr(2)-C(49) 2.522(6) Zr(2)-C(53) 2.732(5) Zr(2)-C(58) 2.801(5) N(1)-C(10) 1.345(7) N(1)-C(11) 1.390(7) N(1)-C(6) 1.435(7) N(2)-C(10) 1.363(7) N(2)-C(12) 1.379(7) N(2)-C(13) 1.453(7) N(3)-C(14) 1.462(6) N(3)-C(15) 1.489(6) N(4)-C(19) 1.397(7) N(4)-C(20) 1.483(6) N(5)-C(19) 1.277(7) N(5)-C(23) 1.458(7) N(6)-C(49) 1.361(7) N(6)-C(50) 1.374(7) N(6)-C(45) 1.439(7) N(7)-C(49) 1.358(7) N(7)-C(51) 1.376(7) N(7)-C(52) 1.460(7) N(8)-C(53) 1.470(6) N(8)-C(54) 1.474(7) N(9)-C(58) 1.398(6) N(9)-C(59) 1.467(7) N(10)-C(58) 1.261(7) N(10)-C(62) 1.481(7) C(1)-C(6) 1.382(8) C(1)-C(2) 1.399(7) C(1)-C(7) 1.489(8) C(2)-C(3) 1.401(8) C(3)-C(4) 1.367(9) C(3)-C(8) 1.522(8) C(4)-C(5) 1.402(8) C(5)-C(6) 1.390(8) C(5)-C(9) 1.476(9) C(11)-C(12) 1.346(8) C(13)-C(14) 1.544(7) C(14)-C(19) 1.536(7) C(15)-C(16) 1.514(7) C(15)-C(17) 1.523(7) C(15)-C(18) 1.528(7) C(20)-C(21) 1.527(8) C(20)-C(22) 1.530(8) C(23)-C(25) 1.510(8) C(23)-C(24) 1.511(9) C(26)-C(32) 1.497(8) C(27)-C(28) 1.393(8) C(27)-C(32) 1.409(7) C(28)-C(29) 1.371(8) C(29)-C(30) 1.390(7) C(30)-C(31) 1.378(8) C(31)-C(32) 1.405(8) C(33)-C(39) 1.477(8) C(34)-C(35) 1.368(8) C(34)-C(39) 1.404(8) C(35)-C(36) 1.406(8) C(36)-C(37) 1.372(8) C(37)-C(38) 1.388(8) C(38)-C(39) 1.395(8) C(40)-C(41) 1.381(9) C(40)-C(45) 1.396(8) C(40)-C(46) 1.462(9) C(41)-C(42) 1.382(10) C(42)-C(43) 1.382(9) C(42)-C(47) 1.492(9) C(43)-C(44) 1.372(8) C(44)-C(45) 1.405(8) C(44)-C(48) 1.498(8) C(50)-C(51) 1.333(9) C(52)-C(53) 1.550(7) C(53)-C(58) 1.551(7) C(54)-C(56) 1.521(7) C(54)-C(55) 1.525(7) C(54)-C(57) 1.528(7) C(59)-C(60) 1.505(9) C(59)-C(61) 1.505(8) C(62)-C(64) 1.517(9) C(62)-C(63) 1.519(9) C(65)-C(71) 1.471(8) C(66)-C(67) 1.376(10) C(66)-C(71) 1.398(9) C(67)-C(68) 1.379(11) C(68)-C(69) 1.361(11) C(69)-C(70) 1.386(8) C(70)-C(71) 1.401(9) C(72)-C(78) 1.465(8) C(73)-C(74) 1.379(9) C(73)-C(78) 1.387(8) C(74)-C(75) 1.374(8) C(75)-C(76) 1.380(8) C(76)-C(77) 1.376(8) C(77)-C(78) 1.399(8) O(1)-C(81) 1.456(10) O(1)-C(79) 1.466(12) C(79)-C(80) 1.468(14) C(81)-C(82) 1.498(14) O(2)-C(83) 1.452(11) O(2)-C(85) 1.490(11) C(83)-C(84) 1.436(13) C(85)-C(86) 1.432(14) O(3)-C(89) 1.436(12) O(3)-C(87) 1.455(12) C(87)-C(88) 1.354(15) C(89)-C(90) 1.513(17) N(3)-Zr(1)-N(4) 89.29(17) N(3)-Zr(1)-C(33) 133.71(19) N(4)-Zr(1)-C(33) 136.73(18) N(3)-Zr(1)-C(26) 97.50(19) N(4)-Zr(1)-C(26) 96.95(19) C(33)-Zr(1)-C(26) 83.8(2) N(3)-Zr(1)-C(10) 77.28(18) N(4)-Zr(1)-C(10) 92.07(17) C(33)-Zr(1)-C(10) 93.27(19) C(26)-Zr(1)-C(10) 169.56(19) N(3)-Zr(1)-C(14) 31.19(16) N(4)-Zr(1)-C(14) 60.25(16) C(33)-Zr(1)-C(14) 158.16(17) C(26)-Zr(1)-C(14) 110.28(18) C(10)-Zr(1)-C(14) 69.84(17) N(3)-Zr(1)-C(19) 61.00(16) N(4)-Zr(1)-C(19) 28.42(15) C(33)-Zr(1)-C(19) 163.88(18) C(26)-Zr(1)-C(19) 102.12(18) C(10)-Zr(1)-C(19) 83.41(16) C(14)-Zr(1)-C(19) 32.14(15) N(8)-Zr(2)-N(9) 90.03(17) N(8)-Zr(2)-C(72) 134.28(19) N(9)-Zr(2)-C(72) 135.45(18) N(8)-Zr(2)-C(65) 97.19(18) N(9)-Zr(2)-C(65) 96.75(19) C(72)-Zr(2)-C(65) 83.8(2) N(8)-Zr(2)-C(49) 77.46(18) N(9)-Zr(2)-C(49) 92.96(18) C(72)-Zr(2)-C(49) 92.98(19) C(65)-Zr(2)-C(49) 168.9(2) N(8)-Zr(2)-C(53) 31.57(16) N(9)-Zr(2)-C(53) 60.84(15) C(72)-Zr(2)-C(53) 158.48(17) C(65)-Zr(2)-C(53) 110.59(17) C(49)-Zr(2)-C(53) 69.79(16) N(8)-Zr(2)-C(58) 61.57(16) N(9)-Zr(2)-C(58) 28.62(15) C(72)-Zr(2)-C(58) 162.82(18) C(65)-Zr(2)-C(58) 102.16(18) C(49)-Zr(2)-C(58) 83.95(17) C(53)-Zr(2)-C(58) 32.53(14) C(10)-N(1)-C(11) 112.3(5) C(10)-N(1)-C(6) 126.5(4) C(11)-N(1)-C(6) 121.0(5) C(10)-N(2)-C(12) 112.1(5) C(10)-N(2)-C(13) 128.5(5) C(12)-N(2)-C(13) 119.3(5) C(14)-N(3)-C(15) 119.5(4) C(14)-N(3)-Zr(1) 104.3(3) C(15)-N(3)-Zr(1) 135.8(3) C(19)-N(4)-C(20) 115.2(4) C(19)-N(4)-Zr(1) 106.9(3) C(20)-N(4)-Zr(1) 137.8(3) C(19)-N(5)-C(23) 122.1(5) C(49)-N(6)-C(50) 112.0(5) C(49)-N(6)-C(45) 126.8(5) C(50)-N(6)-C(45) 121.1(5) C(49)-N(7)-C(51) 111.7(5) C(49)-N(7)-C(52) 128.3(5) C(51)-N(7)-C(52) 120.0(5) C(53)-N(8)-C(54) 119.2(4) C(53)-N(8)-Zr(2) 103.2(3) C(54)-N(8)-Zr(2) 137.1(3) C(58)-N(9)-C(59) 115.2(4) C(58)-N(9)-Zr(2) 106.3(3) C(59)-N(9)-Zr(2) 138.4(3) C(58)-N(10)-C(62) 122.7(5) C(6)-C(1)-C(2) 117.2(5) C(6)-C(1)-C(7) 121.8(5) C(2)-C(1)-C(7) 121.0(5) C(1)-C(2)-C(3) 121.5(5) C(4)-C(3)-C(2) 118.5(5) C(4)-C(3)-C(8) 121.6(6) C(2)-C(3)-C(8) 119.9(6) C(3)-C(4)-C(5) 122.6(6) C(6)-C(5)-C(4) 116.5(5) C(6)-C(5)-C(9) 123.0(6) C(4)-C(5)-C(9) 120.5(6) C(1)-C(6)-C(5) 123.6(5) C(1)-C(6)-N(1) 117.1(5) C(5)-C(6)-N(1) 119.2(5) N(1)-C(10)-N(2) 103.1(5) N(1)-C(10)-Zr(1) 140.4(4) N(2)-C(10)-Zr(1) 114.6(4) C(12)-C(11)-N(1) 106.1(5) C(11)-C(12)-N(2) 106.4(5) N(2)-C(13)-C(14) 115.5(4) N(3)-C(14)-C(19) 115.2(4) N(3)-C(14)-C(13) 113.9(4) C(19)-C(14)-C(13) 107.5(4) N(3)-C(14)-Zr(1) 44.5(2) C(19)-C(14)-Zr(1) 76.5(3) C(13)-C(14)-Zr(1) 108.7(3) N(3)-C(15)-C(16) 105.0(4) N(3)-C(15)-C(17) 112.6(4) C(16)-C(15)-C(17) 108.5(5) N(3)-C(15)-C(18) 110.5(4) C(16)-C(15)-C(18) 110.3(4) C(17)-C(15)-C(18) 109.8(4) N(5)-C(19)-N(4) 122.1(5) N(5)-C(19)-C(14) 122.6(5) N(4)-C(19)-C(14) 115.2(4) N(5)-C(19)-Zr(1) 165.4(4) N(4)-C(19)-Zr(1) 44.6(2) C(14)-C(19)-Zr(1) 71.3(3) N(4)-C(20)-C(21) 110.3(4) N(4)-C(20)-C(22) 108.7(4) C(21)-C(20)-C(22) 111.0(5) N(5)-C(23)-C(25) 108.7(5) N(5)-C(23)-C(24) 108.7(5) C(25)-C(23)-C(24) 112.1(5) C(32)-C(26)-Zr(1) 116.6(4) C(28)-C(27)-C(32) 121.7(5) C(29)-C(28)-C(27) 120.6(5) C(28)-C(29)-C(30) 119.2(5) C(31)-C(30)-C(29) 120.3(5) C(30)-C(31)-C(32) 122.4(5) C(31)-C(32)-C(27) 115.8(5) C(31)-C(32)-C(26) 122.1(5) C(27)-C(32)-C(26) 122.0(5) C(39)-C(33)-Zr(1) 99.9(4) C(35)-C(34)-C(39) 122.1(5) C(34)-C(35)-C(36) 120.6(5) C(37)-C(36)-C(35) 117.9(5) C(36)-C(37)-C(38) 121.6(5) C(37)-C(38)-C(39) 121.1(5) C(38)-C(39)-C(34) 116.7(5) C(38)-C(39)-C(33) 122.6(5) C(34)-C(39)-C(33) 120.6(5) C(41)-C(40)-C(45) 116.0(6) C(41)-C(40)-C(46) 122.6(6) C(45)-C(40)-C(46) 121.4(6) C(40)-C(41)-C(42) 123.5(6) C(43)-C(42)-C(41) 118.3(6) C(43)-C(42)-C(47) 120.5(6) C(41)-C(42)-C(47) 121.2(6) C(44)-C(43)-C(42) 121.6(6) C(43)-C(44)-C(45) 118.1(5) C(43)-C(44)-C(48) 121.0(5) C(45)-C(44)-C(48) 120.9(5) C(40)-C(45)-C(44) 122.5(5) C(40)-C(45)-N(6) 119.8(5) C(44)-C(45)-N(6) 117.7(5) N(7)-C(49)-N(6) 102.8(5) N(7)-C(49)-Zr(2) 115.0(4) N(6)-C(49)-Zr(2) 139.8(4) C(51)-C(50)-N(6) 106.6(5) C(50)-C(51)-N(7) 106.9(5) N(7)-C(52)-C(53) 114.6(4) N(8)-C(53)-C(52) 114.9(4) N(8)-C(53)-C(58) 115.1(4) C(52)-C(53)-C(58) 107.1(4) N(8)-C(53)-Zr(2) 45.2(2) C(52)-C(53)-Zr(2) 108.7(3) C(58)-C(53)-Zr(2) 76.2(3) N(8)-C(54)-C(56) 104.9(4) N(8)-C(54)-C(55) 110.8(4) C(56)-C(54)-C(55) 109.8(4) N(8)-C(54)-C(57) 113.3(4) C(56)-C(54)-C(57) 108.8(4) C(55)-C(54)-C(57) 109.1(4) N(10)-C(58)-N(9) 121.1(5) N(10)-C(58)-C(53) 123.2(5) N(9)-C(58)-C(53) 115.5(4) N(10)-C(58)-Zr(2) 165.0(4) N(9)-C(58)-Zr(2) 45.1(2) C(53)-C(58)-Zr(2) 71.3(3) N(9)-C(59)-C(60) 109.4(5) N(9)-C(59)-C(61) 111.4(5) C(60)-C(59)-C(61) 110.6(5) N(10)-C(62)-C(64) 109.0(5) N(10)-C(62)-C(63) 108.8(5) C(64)-C(62)-C(63) 110.8(5) C(71)-C(65)-Zr(2) 116.9(4) C(67)-C(66)-C(71) 121.7(7) C(66)-C(67)-C(68) 120.5(7) C(69)-C(68)-C(67) 119.8(6) C(68)-C(69)-C(70) 119.8(7) C(69)-C(70)-C(71) 122.2(7) C(66)-C(71)-C(70) 116.0(6) C(66)-C(71)-C(65) 122.2(6) C(70)-C(71)-C(65) 121.8(6) C(78)-C(72)-Zr(2) 101.1(3) C(74)-C(73)-C(78) 121.5(5) C(75)-C(74)-C(73) 120.6(6) C(74)-C(75)-C(76) 119.4(6) C(77)-C(76)-C(75) 119.7(5) C(76)-C(77)-C(78) 122.2(6) C(73)-C(78)-C(77) 116.6(5) C(73)-C(78)-C(72) 121.1(5) C(77)-C(78)-C(72) 122.3(5) C(81)-O(1)-C(79) 118.0(8) O(1)-C(79)-C(80) 99.8(10) O(1)-C(81)-C(82) 110.7(9) C(83)-O(2)-C(85) 114.9(8) C(84)-C(83)-O(2) 109.9(10) C(86)-C(85)-O(2) 109.9(9) C(89)-O(3)-C(87) 119.7(11) C(88)-C(87)-O(3) 115.4(15) O(3)-C(89)-C(90) 97.5(12) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 4. Anisotropic displacement parameters (A^2 x 10^3) for i11584. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ] _______________________________________________________________________ U11 U22 U33 U23 U13 U12 _______________________________________________________________________ Zr(1) 19(1) 14(1) 27(1) 0(1) -2(1) -1(1) Zr(2) 23(1) 13(1) 23(1) 0(1) 0(1) 0(1) N(1) 21(2) 19(2) 40(3) -3(2) 3(2) 0(2) N(2) 17(2) 18(2) 37(3) 0(2) -4(2) 3(2) N(3) 17(2) 15(2) 30(2) -1(2) -4(2) -1(2) N(4) 18(2) 19(2) 29(2) 1(2) -1(2) -3(2) N(5) 28(3) 27(2) 35(3) 5(2) -5(2) -3(2) N(6) 32(3) 20(2) 39(3) 1(2) -10(2) -1(2) N(7) 19(2) 17(2) 35(3) -1(2) -3(2) 0(2) N(8) 22(2) 17(2) 25(2) 2(2) 4(2) 2(2) N(9) 23(2) 18(2) 28(2) -2(2) 3(2) -7(2) N(10) 49(3) 17(2) 31(3) -3(2) 6(2) -9(2) C(1) 27(3) 24(3) 28(3) 3(2) 6(2) 1(2) C(2) 29(3) 24(3) 34(3) -1(2) 2(2) -6(2) C(3) 49(4) 20(3) 28(3) 0(2) 4(3) 6(3) C(4) 47(4) 31(3) 33(3) -3(2) -3(3) 10(3) C(5) 35(3) 29(3) 26(3) -8(2) -2(2) 9(2) C(6) 26(3) 16(2) 39(3) -4(2) 4(2) 1(2) C(7) 28(3) 34(3) 48(4) 10(3) -6(3) 1(3) C(8) 61(5) 27(3) 46(4) 3(3) 15(3) -1(3) C(9) 36(4) 49(4) 42(4) -17(3) -3(3) 9(3) C(10) 22(3) 19(3) 27(3) -2(2) 1(2) -3(2) C(11) 34(3) 19(3) 53(4) -6(3) 9(3) 7(2) C(12) 27(3) 14(3) 57(4) 0(2) 5(3) 3(2) C(13) 24(3) 18(3) 37(3) 2(2) -4(2) 0(2) C(14) 22(3) 14(2) 32(3) 1(2) -3(2) -1(2) C(15) 18(3) 15(2) 35(3) -2(2) -5(2) -2(2) C(16) 27(3) 27(3) 37(3) 3(2) -5(2) -1(2) C(17) 27(3) 23(3) 43(3) -10(2) -7(2) 2(2) C(18) 19(3) 19(3) 39(3) 2(2) -1(2) 0(2) C(19) 17(3) 23(3) 26(3) -3(2) 1(2) 3(2) C(20) 31(3) 24(3) 27(2) -2(2) -4(2) -1(3) C(21) 33(3) 30(3) 46(4) -6(3) -4(3) -10(3) C(22) 26(3) 43(4) 48(3) -9(3) -12(2) -2(3) C(23) 38(3) 24(3) 38(3) 10(2) -2(3) -3(2) C(24) 38(4) 28(3) 54(4) 5(3) -4(3) -11(3) C(25) 52(4) 41(4) 56(4) 20(3) -7(3) 15(3) C(26) 16(3) 23(3) 44(4) -2(2) -3(2) 2(2) C(27) 19(3) 17(2) 40(3) 0(2) -2(2) 0(2) C(28) 13(2) 19(2) 59(4) -13(2) 4(2) 0(2) C(29) 28(2) 24(2) 43(3) -8(3) 9(2) 3(3) C(30) 28(2) 30(3) 35(3) -3(3) 5(2) 4(3) C(31) 21(3) 27(3) 38(3) -10(2) -3(2) -5(2) C(32) 18(3) 16(2) 38(3) -6(2) 0(2) -2(2) C(33) 35(3) 16(3) 31(3) 2(2) 1(2) -2(2) C(34) 25(3) 19(3) 50(4) -7(2) -3(3) 7(2) C(35) 20(3) 29(3) 51(4) -1(3) 0(3) 2(2) C(36) 26(3) 28(3) 43(3) -3(2) 1(3) -5(2) C(37) 27(3) 16(3) 40(3) -1(2) 2(2) 2(2) C(38) 20(3) 23(3) 33(3) 4(2) -1(2) 2(2) C(39) 25(3) 21(3) 30(3) 2(2) 3(2) 3(2) C(40) 36(3) 36(3) 33(3) 12(2) -9(3) -1(3) C(41) 55(4) 42(4) 24(3) 1(2) -3(3) 5(3) C(42) 59(4) 30(3) 30(3) 6(3) -12(3) -4(3) C(43) 25(3) 30(3) 40(3) 3(2) -9(2) -4(2) C(44) 33(3) 22(3) 32(3) 3(2) -6(2) 4(2) C(45) 40(3) 20(3) 25(3) 0(2) -7(2) -4(2) C(46) 45(4) 75(5) 31(4) 18(3) -3(3) -9(4) C(47) 74(5) 44(4) 45(4) -11(3) -2(4) -15(4) C(48) 31(3) 30(3) 53(4) -2(3) 0(3) 4(3) C(49) 26(3) 19(3) 32(3) -1(2) -2(2) 0(2) C(50) 50(4) 22(3) 58(4) 10(3) -20(3) 3(3) C(51) 40(4) 17(3) 64(4) 8(3) -14(3) 0(3) C(52) 30(3) 17(3) 39(3) -4(2) -4(2) 3(2) C(53) 17(2) 15(2) 28(3) -2(2) -2(2) -1(2) C(54) 20(3) 16(2) 28(3) 4(2) 1(2) 2(2) C(55) 23(3) 22(3) 42(3) -1(2) 1(2) -4(2) C(56) 34(3) 18(3) 35(3) -1(2) 4(3) 2(2) C(57) 28(3) 27(3) 42(3) 12(3) 6(3) 4(2) C(58) 33(3) 15(2) 20(3) 0(2) 2(2) -3(2) C(59) 48(3) 29(4) 29(3) 1(2) 13(2) -13(3) C(60) 50(4) 43(4) 80(5) 10(4) 42(4) 7(4) C(61) 35(3) 31(3) 44(4) 3(3) 6(3) -9(3) C(62) 55(4) 21(3) 32(3) -5(2) 4(3) -17(3) C(63) 48(4) 39(4) 55(4) -8(3) -8(3) -18(3) C(64) 74(5) 32(4) 45(4) -14(3) 12(4) -11(3) C(65) 26(3) 13(2) 43(4) 0(2) 2(3) 2(2) C(66) 28(3) 22(3) 75(5) 17(3) 1(3) 6(2) C(67) 18(3) 24(3) 108(7) 29(4) -11(3) -4(2) C(68) 41(4) 29(4) 102(6) 29(4) -39(4) -11(3) C(A`#7#7#U7$,7R$7$6$6%6Y%6%6%6&6M&6&6&6&7 ')7,'R7I'7_'7p'7{'"8~'^8|'8s'8c'9N'_92'9'9&:&\:&:X&: &:%-;%W;f%{;%%;$;$;_$;$;#;#;k#;5#;#;"~;"Z;"1;o";Y":H":="`::"$:<"9E"9U"d9j"#9"8"8"c8"'8+#7`#7!'27 '.7'.7&37&>7&M7&b7&{7Y&7.&7&7%8%38g%a80%8$8$8$+9S$_9$9#9#9#(:a#V:9#:#:":":" ;"$;"7;"F;"P;g#7e#7r#7#7#18#p8#$8f$9$R9$9A%9%.:%i:%:#&:A&:Q&:!c#;#;#;$;S$;$;$;%;Y%;%[;%2;&;K&:&:&c:&':'9('9D'g9['&9k'8v'8y'f8w')8n'7^'7I'7-'X7 '.7& 7&6&6U&6A&&[}&;L&&%%u%=%%$$f$5$'$E#g##q#W#B#H1#}&#!# ##&#[0#@#V#p#/#^##$2$c$$,$>%K:%Rr%T%P%G&9I&%z& &&&'|='OX'm'~'''H''~'n'kY'7?' 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A?&A@4A[@5A@)A@A A@6A@WA@mAO@uA@qA?`A?CAQ?A?@ ?? A=?@V?@?P@??@?G@^?x@?> ???B??s? ??@>m@>@>?>?>s?{6'0*1*6'6' 1*1*6'6'!1*+1*6'6'6'6'6'{6'L7>(7)(6 (6'36'&6}' 6F'6 '6&6&;6r&i6I&6*&6&,7 &x7 &7&8*&T8I&8q&8&8&9 '9E' 9}'8'8'8 (o8)(-8>(7I(7J(L7>(7*(,74(U73(7((7(7'7'8';8t'Q8A'`8 'f8&c8&X8}&E8Y&+8<& 8(&9'9}'8n'8['8G'x81'98'7'7&^7&7&6&6&]6&46&6& 6& Q7&7 &6&68&{6\&[6&F6&>6&C6)'T6b'p6'6'6'7(@75(7E(7K( QU'NNNOQ"UP+UN ONOP3UP:UM OM(OP>UP:UP3UP+UQ"U QUPPUP=U  QU]QTQTRTPRTRTRTRTS+USgUSURUR?VRVfRVRWQKWxQyW#QWPWPWAPW PWOiWO7WOVOVOnVO#V.PUnPUPPUPW/PWUPWPWP\WP.WCQVQVQsV R,VGRUyRURcUR-URURTRTSUSUSsURGUR#UR UnRT'RTQUQU2Q:UPdUPUPPUPVOEVOVPUUPtUyPUkPUfPUlP*V{P]VPVPVPVQW9QWlQ/WQ5WQ2WQ$W#R WFIKMKMEIFILLLL FIFI LLLL+FIFI FIFIEIFI.DG@ZA@aA%DGDG@gA@kADGDG@oAo@rACGDGDGDG%DG.DG 3DxJCTJC$JCI]CIECfI$"H$]"R$1"\$"d$ ""#"T###"d#"#"#"$"Z$"$"$"% #B%5#h%e#%#%#%$%#%#%,$g%l$?%$ %$$$ g$!%Q$%%$%%#%#$[#$.#$ #j$"*$"#'P}(T(T(P(P(T(~T(P+(P(}T(}T;(P+(P(P(P(P'P'FQI'Q 'P&P&P&CP&P&O&O&pO&MO'3OX'$O'!O')O5(=O~([O(O)O6)O^)"Pz)^P)P)Pt)QV)1Q+)UQ(nQ(}Q(Q'dQ'FQ 'EQ'1Q'P'P(MPE(Oh(O}(mO(\Ot)Qu)Ph)PM)P&)P(P(fPv(AP/(P'O'O]'O 'O&O&O&O&O &O&O&O&"P&]P&P&P.'Qp'-Q'PQ'\Q(|Q(|Q(tQ)aQC)CQg)Q*E{.Bm.B)E)E_.BR.B-B-C)E)E- C-BF.B;.uB.Bo-C)E)E)E)E)E*E&)7G(0O(5O9)6GK)7G-(:O?(AO^)9Gp);GQ(GOp);G^)9GK)7G9)6G&)7G)8G(*G(Gg(F:(F(F(`F(+F(E(EA(Ep(oE(OE(7E.)*Ev)&E)-E*>E-*PE *E*E*F*=F*qF*F*Fo*F7*G)1G)>G)@G)4G!)7G Q)5G`)3G)$G) G)F*F9*FS*dFd*1Fl*Ej*Ej*E(*WE *BE)4E*/F*F*F*Em*E5*E )E)Ee)E)E(E(Ed(E8(E(F($F(9F(>E(RE(oEu(Eh(Ed(Ek(F|(RF(F(F(F)FE)Gy),G)5G)5G **Gs5`"6&6&z5S"5R" 7 &7 &5U"5[",7 &<7&5l"5["5U"5R"z5S"s5`"4"~4"B4h"41"3!3!3v!38!3 3 +4 c4 4l 4c 55g 5w 5 6 I6 {6!!6]!6!6!6"6S"6"`6"(6"6"]5"V5" 5"4"Y4|"j4"4"4~"4n"4W")58"Y5"5!5!5!6l!6D!06 !:6!;6 26 6p"6L"6""6!6!h6!86\!5-!5!x5 15 4 4 k4 64 4 TITL i11584 in P2(1) CELL 0.71073 11.7580 15.5458 23.0910 90.000 91.760 90.000 ZERR 4.00 0.0004 0.0005 0.0009 0.000 0.002 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N Zr O UNIT 180 272 20 4 6 L.S. 6 BOND FMAP 2 PLAN 20 TEMP -123.000 ACTA 50 CONF WPDB SIMU O1 C79 C80 C81 C82 SIMU O2 C83 C84 C85 C86 SIMU O3 C87 C88 C89 C90 DELU O1 C79 C80 C81 C82 DELU O2 C83 C84 C85 C86 DELU O3 C87 C88 C89 C90 OMIT 0 -1 1 OMIT -2 0 3 OMIT 0 1 1 OMIT -1 -1 1 OMIT 1 1 1 OMIT 0 0 1 OMIT -1 -1 1 OMIT 1 0 0 WGHT 0.064800 8.615301 FVAR 0.12120 ZR1 4 0.680936 0.998193 0.448681 11.00000 0.01848 0.01354 = 0.02724 0.00023 -0.00235 -0.00050 ZR2 4 0.189601 0.503945 0.051835 11.00000 0.02253 0.01284 = 0.02333 -0.00018 -0.00030 -0.00007 N1 3 0.871071 0.869733 0.359932 11.00000 0.02050 0.01902 = 0.03997 -0.00277 0.00275 0.00045 N2 3 0.784105 0.801759 0.424768 11.00000 0.01749 0.01783 = 0.03677 -0.00007 -0.00393 0.00305 N3 3 0.582374 0.895069 0.450465 11.00000 0.01673 0.01535 = 0.03049 -0.00053 -0.00384 -0.00095 N4 3 0.739361 0.970081 0.531668 11.00000 0.01814 0.01857 = 0.02947 0.00085 -0.00063 -0.00257 N5 3 0.701646 0.860509 0.597875 11.00000 0.02779 0.02690 = 0.03487 0.00525 -0.00543 -0.00322 N6 3 0.389477 0.373535 0.139725 11.00000 0.03226 0.02040 = 0.03886 0.00091 -0.01016 -0.00129 N7 3 0.293193 0.306920 0.074549 11.00000 0.01876 0.01734 = 0.03521 -0.00048 -0.00306 0.00017 N8 3 0.087663 0.401651 0.051299 11.00000 0.02237 0.01721 = 0.02547 0.00229 0.00352 0.00231 N9 3 0.233129 0.477312 -0.032298 11.00000 0.02299 0.01834 = 0.02752 -0.00149 0.00321 -0.00664 N10 3 0.183068 0.369713 -0.097687 11.00000 0.04912 0.01674 = 0.03091 -0.00261 0.00635 -0.00882 C1 1 1.032248 0.960355 0.343154 11.00000 0.02717 0.02394 = 0.02831 0.00257 0.00628 0.00111 C2 1 1.084993 1.022400 0.309282 11.00000 0.02928 0.02399 = 0.03394 -0.00111 0.00160 -0.00563 AFIX 43 H2A 2 1.159128 1.041870 0.320297 11.00000 -1.20000 AFIX 0 C3 1 1.030895 1.056482 0.259453 11.00000 0.04857 0.02008 = 0.02793 0.00030 0.00410 0.00575 C4 1 0.925193 1.026455 0.243597 11.00000 0.04711 0.03090 = 0.03304 -0.00262 -0.00311 0.00952 AFIX 43 H4A 2 0.888715 1.048894 0.209565 11.00000 -1.20000 AFIX 0 C5 1 0.868444 0.963873 0.275538 11.00000 0.03505 0.02902 = 0.02555 -0.00765 -0.00190 0.00900 C6 1 0.924084 0.934546 0.325713 11.00000 0.02621 0.01600 = 0.03931 -0.00431 0.00405 0.00098 C7 1 1.088917 0.926850 0.397139 11.00000 0.02785 0.03443 = 0.04810 0.00982 -0.00635 0.00126 AFIX 137 H7A 2 1.094676 0.864059 0.394863 11.00000 -1.50000 H7B 2 1.044058 0.942757 0.430573 11.00000 -1.50000 H7C 2 1.165306 0.951687 0.401503 11.00000 -1.50000 AFIX 0 C8 1 1.088672 1.126897 0.225283 11.00000 0.06098 0.02720 = 0.04594 0.00263 0.01493 -0.00070 AFIX 137 H8A 2 1.062150 1.124364 0.184667 11.00000 -1.50000 H8B 2 1.171293 1.118521 0.227629 11.00000 -1.50000 H8C 2 1.069783 1.183158 0.241544 11.00000 -1.50000 AFIX 0 C9 1 0.754133 0.933918 0.256623 11.00000 0.03585 0.04911 = 0.04248 -0.01708 -0.00254 0.00874 AFIX 137 H9A 2 0.751969 0.925026 0.214587 11.00000 -1.50000 H9B 2 0.697440 0.977221 0.266632 11.00000 -1.50000 H9C 2 0.737083 0.879615 0.276089 11.00000 -1.50000 AFIX 0 C10 1 0.804874 0.883033 0.405583 11.00000 0.02183 0.01862 = 0.02672 -0.00207 0.00060 -0.00282 C11 1 0.891813 0.782897 0.350529 11.00000 0.03361 0.01891 = 0.05287 -0.00611 0.00905 0.00655 AFIX 43 H11A 2 0.936625 0.758621 0.321141 11.00000 -1.20000 AFIX 0 C12 1 0.835541 0.740159 0.391501 11.00000 0.02683 0.01423 = 0.05695 0.00038 0.00526 0.00306 AFIX 43 H12A 2 0.831978 0.679572 0.396501 11.00000 -1.20000 AFIX 0 C13 1 0.720051 0.775157 0.474516 11.00000 0.02385 0.01796 = 0.03715 0.00180 -0.00394 0.00031 AFIX 23 H13A 2 0.774564 0.761470 0.506729 11.00000 -1.20000 H13B 2 0.678562 0.721564 0.464358 11.00000 -1.20000 AFIX 0 C14 1 0.633643 0.841588 0.496342 11.00000 0.02188 0.01427 = 0.03212 0.00129 -0.00252 -0.00095 AFIX 13 H14A 2 0.570220 0.808013 0.513310 11.00000 -1.20000 AFIX 0 C15 1 0.485154 0.860887 0.414549 11.00000 0.01786 0.01458 = 0.03539 -0.00244 -0.00450 -0.00195 C16 1 0.454390 0.932508 0.372495 11.00000 0.02666 0.02734 = 0.03721 0.00265 -0.00535 -0.00054 AFIX 137 H16A 2 0.519442 0.944716 0.348264 11.00000 -1.50000 H16B 2 0.434635 0.984348 0.394142 11.00000 -1.50000 H16C 2 0.389179 0.914823 0.347856 11.00000 -1.50000 AFIX 0 C17 1 0.516923 0.781511 0.379955 11.00000 0.02657 0.02271 = 0.04337 -0.01006 -0.00712 0.00239 AFIX 137 H17A 2 0.580995 0.795166 0.355398 11.00000 -1.50000 H17B 2 0.451542 0.763401 0.355581 11.00000 -1.50000 H17C 2 0.538677 0.734880 0.406621 11.00000 -1.50000 AFIX 0 C18 1 0.384380 0.840393 0.452431 11.00000 0.01874 0.01911 = 0.03876 0.00243 -0.00053 0.00013 AFIX 137 H18A 2 0.401659 0.789135 0.475789 11.00000 -1.50000 H18B 2 0.316596 0.829681 0.427727 11.00000 -1.50000 H18C 2 0.370245 0.889216 0.478075 11.00000 -1.50000 AFIX 0 C19 1 0.691700 0.891136 0.546647 11.00000 0.01728 0.02284 = 0.02611 -0.00255 0.00095 0.00328 C20 1 0.812830 1.010544 0.577368 11.00000 0.03062 0.02429 = 0.02665 -0.00239 -0.00414 -0.00125 AFIX 13 H20A 2 0.789288 0.989244 0.616067 11.00000 -1.20000 AFIX 0 C21 1 0.799888 1.108268 0.575523 11.00000 0.03298 0.03042 = 0.04554 -0.00551 -0.00404 -0.00961 AFIX 137 H21A 2 0.722546 1.123977 0.586139 11.00000 -1.50000 H21B 2 0.813943 1.128995 0.536305 11.00000 -1.50000 H21C 2 0.854869 1.134540 0.602941 11.00000 -1.50000 AFIX 0 C22 1 0.936271 0.983972 0.568187 11.00000 0.02629 0.04261 = 0.04768 -0.00927 -0.01244 -0.00205 AFIX 137 H22A 2 0.942856 0.921246 0.570867 11.00000 -1.50000 H22B 2 0.985743 1.010691 0.598006 11.00000 -1.50000 H22C 2 0.959277 1.002959 0.529808 11.00000 -1.50000 AFIX 0 C23 1 0.650949 0.778573 0.613692 11.00000 0.03791 0.02444 = 0.03780 0.01027 -0.00206 -0.00267 AFIX 13 H23A 2 0.634003 0.744488 0.577726 11.00000 -1.20000 AFIX 0 C24 1 0.541168 0.796055 0.643901 11.00000 0.03812 0.02787 = 0.05422 0.00510 -0.00379 -0.01059 AFIX 137 H24A 2 0.489558 0.828675 0.618016 11.00000 -1.50000 H24B 2 0.557277 0.829458 0.679200 11.00000 -1.50000 H24C 2 0.505449 0.741372 0.654086 11.00000 -1.50000 AFIX 0 C25 1 0.735172 0.729655 0.651806 11.00000 0.05211 0.04122 = 0.05623 0.02039 -0.00680 0.01509 AFIX 137 H25A 2 0.808584 0.726905 0.632911 11.00000 -1.50000 H25B 2 0.706848 0.671208 0.658079 11.00000 -1.50000 H25C 2 0.744745 0.759101 0.689164 11.00000 -1.50000 AFIX 0 C26 1 0.543561 1.099519 0.474225 11.00000 0.01619 0.02269 = 0.04399 -0.00192 -0.00325 0.00165 AFIX 23 H26A 2 0.582616 1.146767 0.495600 11.00000 -1.20000 H26B 2 0.509871 1.124362 0.438139 11.00000 -1.20000 AFIX 0 C27 1 0.334903 1.065609 0.489144 11.00000 0.01921 0.01671 = 0.03996 -0.00007 -0.00160 0.00030 AFIX 43 H27A 2 0.317107 1.088063 0.451690 11.00000 -1.20000 AFIX 0 C28 1 0.247949 1.031602 0.521773 11.00000 0.01317 0.01882 = 0.05906 -0.01279 0.00424 -0.00034 AFIX 43 H28A 2 0.172554 1.029440 0.505830 11.00000 -1.20000 AFIX 0 C29 1 0.270205 1.001214 0.576709 11.00000 0.02826 0.02374 = 0.04293 -0.00827 0.00938 0.00258 AFIX 43 H29A 2 0.210299 0.979848 0.599353 11.00000 -1.20000 AFIX 0 C30 1 0.381442 1.002043 0.598864 11.00000 0.02810 0.02968 = 0.03495 -0.00309 0.00540 0.00373 AFIX 43 H30A 2 0.398132 0.979361 0.636372 11.00000 -1.20000 AFIX 0 C31 1 0.467643 1.035630 0.566655 11.00000 0.02132 0.02689 = 0.03770 -0.00995 -0.00264 -0.00524 AFIX 43 H31A 2 0.542613 1.037247 0.583173 11.00000 -1.20000 AFIX 0 C32 1 0.448624 1.067566 0.510264 11.00000 0.01812 0.01619 = 0.03778 -0.00638 0.00048 -0.00166 C33 1 0.722316 1.097442 0.377718 11.00000 0.03461 0.01627 = 0.03145 0.00228 0.00062 -0.00240 AFIX 23 H33A 2 0.758567 1.070070 0.344253 11.00000 -1.20000 H33B 2 0.653661 1.129320 0.364130 11.00000 -1.20000 AFIX 0 C34 1 0.914089 1.125643 0.423779 11.00000 0.02506 0.01925 = 0.05021 -0.00671 -0.00310 0.00735 AFIX 43 H34A 2 0.937655 1.070862 0.410416 11.00000 -1.20000 AFIX 0 C35 1 0.989850 1.175101 0.455191 11.00000 0.02047 0.02945 = 0.05103 -0.00058 -0.00040 0.00215 AFIX 43 H35A 2 1.065264 1.154948 0.462311 11.00000 -1.20000 AFIX 0 C36 1 0.957083 1.255523 0.477039 11.00000 0.02624 0.02764 = 0.04346 -0.00285 0.00120 -0.00538 AFIX 43 H36A 2 1.009157 1.290136 0.499000 11.00000 -1.20000 AFIX 0 C37 1 0.847549 1.282402 0.465635 11.00000 0.02695 0.01648 = 0.03969 -0.00109 0.00186 0.00185 AFIX 43 H37A 2 0.823581 1.336346 0.480257 11.00000 -1.20000 AFIX 0 C38 1 0.770857 1.232716 0.433252 11.00000 0.01992 0.02333 = 0.03326 0.00418 -0.00089 0.00243 AFIX 43 H38A 2 0.695496 1.253118 0.426349 11.00000 -1.20000 AFIX 0 C39 1 0.802624 1.153309 0.410674 11.00000 0.02501 0.02080 = 0.02991 0.00218 0.00333 0.00317 C40 1 0.396343 0.468799 0.224382 11.00000 0.03560 0.03619 = 0.03253 0.01166 -0.00863 -0.00068 C41 1 0.458535 0.528780 0.256112 11.00000 0.05542 0.04168 = 0.02386 0.00126 -0.00345 0.00512 AFIX 43 H41A 2 0.427597 0.550180 0.290801 11.00000 -1.20000 AFIX 0 C42 1 0.563409 0.559324 0.240071 11.00000 0.05943 0.03025 = 0.03037 0.00579 -0.01230 -0.00391 C43 1 0.611022 0.525176 0.191131 11.00000 0.02492 0.02954 = 0.04013 0.00320 -0.00873 -0.00382 AFIX 43 H43A 2 0.683855 0.544575 0.180108 11.00000 -1.20000 AFIX 0 C44 1 0.555600 0.463952 0.158113 11.00000 0.03256 0.02177 = 0.03220 0.00255 -0.00618 0.00373 C45 1 0.447062 0.437621 0.174702 11.00000 0.04039 0.01959 = 0.02528 -0.00008 -0.00746 -0.00362 C46 1 0.284911 0.438056 0.241773 11.00000 0.04466 0.07485 = 0.03130 0.01777 -0.00276 -0.00885 AFIX 137 H46A 2 0.281897 0.438240 0.284139 11.00000 -1.50000 H46B 2 0.272729 0.379403 0.227317 11.00000 -1.50000 H46C 2 0.225433 0.475925 0.225518 11.00000 -1.50000 AFIX 0 C47 1 0.624612 0.626904 0.274747 11.00000 0.07434 0.04408 = 0.04461 -0.01055 -0.00155 -0.01451 AFIX 137 H47A 2 0.573272 0.651229 0.303103 11.00000 -1.50000 H47B 2 0.649987 0.672543 0.248869 11.00000 -1.50000 H47C 2 0.690766 0.601316 0.295037 11.00000 -1.50000 AFIX 0 C48 1 0.607904 0.427850 0.104988 11.00000 0.03135 0.03014 = 0.05252 -0.00227 -0.00029 0.00414 AFIX 137 H48A 2 0.681923 0.455123 0.099450 11.00000 -1.50000 H48B 2 0.557758 0.439164 0.071162 11.00000 -1.50000 H48C 2 0.618247 0.365648 0.109602 11.00000 -1.50000 AFIX 0 C49 1 0.317731 0.387766 0.093367 11.00000 0.02618 0.01852 = 0.03189 -0.00114 -0.00201 0.00023 C50 1 0.410101 0.287425 0.148279 11.00000 0.05049 0.02196 = 0.05847 0.01026 -0.02031 0.00295 AFIX 43 H50A 2 0.458819 0.262559 0.177281 11.00000 -1.20000 AFIX 0 C51 1 0.348391 0.245598 0.107932 11.00000 0.04020 0.01745 = 0.06413 0.00779 -0.01369 -0.00008 AFIX 43 H51A 2 0.343449 0.185008 0.103132 11.00000 -1.20000 AFIX 0 C52 1 0.222648 0.280981 0.024420 11.00000 0.02958 0.01699 = 0.03867 -0.00352 -0.00442 0.00286 AFIX 23 H52A 2 0.183433 0.226613 0.033809 11.00000 -1.20000 H52B 2 0.272795 0.269224 -0.008323 11.00000 -1.20000 AFIX 0 C53 1 0.132091 0.348151 0.004649 11.00000 0.01684 0.01496 = 0.02770 -0.00216 -0.00228 -0.00057 AFIX 13 H53A 2 0.065915 0.314756 -0.011735 11.00000 -1.20000 AFIX 0 C54 1 -0.002845 0.367082 0.087457 11.00000 0.01975 0.01628 = 0.02785 0.00406 0.00092 0.00152 C55 1 -0.109748 0.347334 0.050771 11.00000 0.02334 0.02205 = 0.04243 -0.00099 0.00084 -0.00352 AFIX 137 H55A 2 -0.094287 0.299838 0.024239 11.00000 -1.50000 H55B 2 -0.132151 0.398472 0.028378 11.00000 -1.50000 H55C 2 -0.171492 0.331002 0.076126 11.00000 -1.50000 AFIX 0 C56 1 -0.027465 0.438472 0.130308 11.00000 0.03421 0.01793 = 0.03510 -0.00092 0.00440 0.00221 AFIX 137 H56A 2 0.040876 0.449910 0.154444 11.00000 -1.50000 H56B 2 -0.089612 0.420735 0.154990 11.00000 -1.50000 H56C 2 -0.049525 0.490781 0.109108 11.00000 -1.50000 AFIX 0 C57 1 0.032929 0.286484 0.121187 11.00000 0.02781 0.02721 = 0.04225 0.01167 0.00648 0.00356 AFIX 137 H57A 2 0.046389 0.239414 0.094010 11.00000 -1.50000 H57B 2 -0.027587 0.270050 0.147261 11.00000 -1.50000 H57C 2 0.102936 0.298281 0.143928 11.00000 -1.50000 AFIX 0 C58 1 0.181850 0.398689 -0.046681 11.00000 0.03294 0.01522 = 0.01961 -0.00035 0.00241 -0.00276 C59 1 0.295470 0.518232 -0.078944 11.00000 0.04839 0.02855 = 0.02861 0.00131 0.01266 -0.01335 AFIX 13 H59A 2 0.259853 0.500165 -0.116903 11.00000 -1.20000 AFIX 0 C60 1 0.417092 0.487908 -0.076507 11.00000 0.05048 0.04265 = 0.07965 0.01029 0.04193 0.00706 AFIX 137 H60A 2 0.419008 0.425079 -0.079800 11.00000 -1.50000 H60B 2 0.453366 0.505381 -0.039581 11.00000 -1.50000 H60C 2 0.458090 0.513521 -0.108553 11.00000 -1.50000 AFIX 0 C61 1 0.290076 0.614777 -0.074937 11.00000 0.03501 0.03074 = 0.04403 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(15 C%.39869 <>: &$6 >> (5'00!"2 &%080 %S %B 0.0152#.97"^2146!.49)6(00P6.28'8 0241  ]5 /76 0>;Fopv]Dce 0.0088Xnglu}0S"6 0.00!=!8980& > "&9) 0]* 0 1>*.22#( 0X1*Z02")6.5#?60(279 S'>#)) 7 !0*52;'10. >(65 )!"".)6081091E ).47 (0.55929547 0.51823C5-=.07894 C'.0 > 000 0M$$6#)000y wl=]d`mueury%2+?& Ca|me},8#+~\a 3z$15840vp \:*!0. >')94 C50.00052 1.#6)(0;'.00'7900#&3.59 8>>%#9 N1 0.00'Z{geu0vvvjud9vh0m-s50fajsa~jb1$><"),2?50)Cqh{{am veszb1gD@t5$A 511 C1 0._ptwgy ruuybts =-0?%% 0L7 -2'>&(0at|~me: ,& b((> sIy}e 7 foc.4).$5<0jqdv7hnN 2 /0.0)&&0vrlmuzubc n igeeable b.610>-1s0lq~xkn$861_7U&17 1Acm`pwsd(0.Tza|` U|b{`67 Cgbx;5 BkcebYZn#04193 Tgcdv~te 0.05Gwo^uk 0M%!:)*00 0?>WFMK/[QZW K?%1i900M(%0P+6 0M)0=00 0.3[(0 =>?!$%45Dicjlca82 SQC4q CI&0S+%7C87!C;< !1(0.0 9 923d H60A 1>=$"7>%"&>[WM@/SEEY_KrR821A#0S;.315 8>>(%$# 140.40 (0.#683! 4.620& :#') SAME/SADI O3 0'80R!0C80 uz/00 H60B N2 0.4533:0@(=08380.=!>Dzjay  U ^?0S(CTgles 0M!*517 1.3464 ( #( ) ^?0100 UK_L0_3(S6)679.0! &>09 (0>:)900 -X8"P17 S?1:)%809 SI][VU2&2O1-S9(8 C12 <.00000 Distq`s}%?%00 Ang|kc0S11 SIMU D? 4Y% K'7083) N2 0.00!>#789-8.3056 9 !]0'#) (0.GQDo.G+"0[89 S7&47[12-=.07494 C1 .0000 .278.S"6>/8000.03' aby0W,)2C9QTCVuIxsri.v5jpbzkdugdb!w``{{|jz$gScle0.0 ) 41 8>> "!) !?%>EJMAR[IM90V^IX 0.TQ^W0CBRMH?]QTZ36CH'T!J03RZIV/^T3UGXAY0.002RP(sdo~s^\U 0.Qs N#]E]A 1F"'S1N}}lub6$'20T07 0.6334953;".8''/%71) 2.+>"%0(0.$?90V%$5. 1.5$:1 (0.0"&<) 1139*9 (0.43)0?07.49 ( 0 9H}rbigmq.00">')F.1\00509.004:=&%$6 >""'647*,&"-8>?2#!%!08.67 (0.#") 0.0 >0547%010 C140#063 0.^#0 0.000 Ccts deviatio~M!#0 >000 0.  C1 -H&?S00 Disdonub21610.0Apqv` .^. .037">0!>48(; 60/5064)0>J4"75 0.00!.513).8 >3NooW0(.C1=(0.4180W!, Ruljwckiel0Io_!$00!.D+"<(.4tfr10( 4:-9vkgbkE{r Zugvhn"67) '0D>sndtq^#9Va[)9=/7.49.1)4$#)0X0'Z(98 '+69#"&*>Q!L gfubq11P 00&0?g|2% FoN<<3%9^+ 20$0VzI% )C.8#5E1 =0. ]12&6 f|00!!2CWy0=0$cyw(F `sd.07q0".07':Q8:&u2FlS?4'#$! daua!vX#(-. .)2.% , WaV2*2S = 0M0(!-" :saXKi ts JaW1-09Dibjhnq0vor-qby:?%2 CWhos{0h0pp|tgmun#"(:!'066 with esd S?'3:8 Expec^OdCgylxes abk0Dyk3(:+,n0=0uctVDl@*K ~grect q`e?&5!~oz imvdyjeN-qlb{tlbe strdmtzu3 Notu.dVSfVeqin.b|mpz :73<:"24igc|uy=67!B|qyx{2wiyx?qwgap xq|ascx{g@N}f0zxt7ysael9wqts{0t`aubr&ugwxy`i}eelFyCwfc0jub=.|g6k}8EIRBYE@QB!vn9pqs| tlm2nckscu|#lsa|Id0d3|a revupm#q#a{0o xpot:ZHg}*iboyu}e$omlkp=DY[J'rzb URGK?OazHpancy1}e}0v as|dkiexp9_nit S5 105.00 for {n-hydro C14 C20 - Distance Angles N4 1.4831 (0.0064) C21 1.5273 (0.0085) 110.28 (0.44) C22 1.5301 (0.0075) 108.73 (0.43) 111.03 (0.49) C20 - N4 C21 C21 - Distance Angles C20 1.5273 (0.0085) C21 - C22 - Distance Angles C20 1.5301 (0.0075) C22 - C23 - Distance Angles N5 1.4576 (0.0071) C25 1.5100 (0.0082) 108.68 (0.52) C24 1.5106 (0.0087) 108.68 (0.48) 112.08 (0.53) C23 - N5 C25 C24 - Distance Angles C23 1.5106 (0.0087) C24 - C25 - Distance Angles C23 1.5100 (0.0082) C25 - C26 - Distance Angles C32 1.4975 (0.0075) Zr1 2.3445 (0.0053) 116.62 (0.36) C26 - C32 C27 - Distance Angles C28 1.3928 (0.0077) C32 1.4094 (0.0072) 121.69 (0.54) C27 - C28 C28 - Distance Angles C29 1.3713 (0.0082) C27 1.3928 (0.0077) 120.58 (0.51) C28 - C29 C29 - Distance Angles C28 1.3713 (0.0082) C30 1.3898 (0.0068) 119.21 (0.50) C29 - C28 C30 - Distance Angles C31 1.3782 (0.0076) C29 1.3898 (0.0068) 120.28 (0.53) C30 - C31 C31 - Distance Angles C30 1.3782 (0.0076) C32 1.4050 (0.0080) 122.36 (0.50) C31 - C30 C32 - Distance Angles C31 1.4050 (0.0080) C27 1.4094 (0.0072) 115.81 (0.49) C26 1.4975 (0.0076) 122.15 (0.48) 122.03 (0.51) C32 - C31 C27 C33 - Distance Angles C39 1.4768 (0.0079) Zr1 2.3133 (0.0052) 99.92 (0.35) C33 - C39 C34 - Distance Angles C35 1.3678 (0.0082) C39 1.4036 (0.0077) 122.05 (0.53) C34 - C35 C35 - Distance Angles C34 1.3678 (0.0081) C36 1.4064 (0.0080) 120.58 (0.54) C35 - C34 C36 - Distance Angles C37 1.3718 (0.0077) C35 1.4064 (0.0080) 117.89 (0.54) C36 - C37 C37 - Distance Angles C36 1.3718 (0.0077) C38 1.3883 (0.0080) 121.62 (0.52) C37 - C36 C38 - Distance Angles C37 1.3883 (0.0080) C39 1.3954 (0.0078) 121.10 (0.54) C38 - C37 C39 - Distance Angles C38 1.3954 (0.0078) C34 1.4036 (0.0077) 116.71 (0.54) C33 1.4768 (0.0079) 122.59 (0.53) 120.59 (0.51) C39 - C38 C34 C40 - Distance Angles C41 1.3813 (0.0086) C45 1.3959 (0.0084) 115.96 (0.57) C46 1.4624 (0.0089) 122.62 (0.62) 121.41 (0.58) C40 - C41 C45 C41 - Distance Angles C40 1.3813 (0.0086) C42 1.3825 (0.0096) 123.49 (0.60) C41 - C40 C42 - Distance Angles C43 1.3825 (0.0090) C41 1.3825 (0.0096) 118.30 (0.57) C47 1.4924 (0.0088) 120.54 (0.65) 121.16 (0.64) C42 - C43 C41 C43 - Distance Angles C44 1.3716 (0.0076) C42 1.3825 (0.0090) 121.56 (0.57) C43 - C44 C44 - Distance Angles C43 1.3716 (0.0076) C45 1.4047 (0.0082) 118.08 (0.53) C48 1.4981 (0.0082) 121.01 (0.55) 120.89 (0.51) C44 - C43 C45 C45 - Distance Angles C40 1.3959 (0.0084) C44 1.4047 (0.0082) 122.52 (0.52) N6 1.4386 (0.0068) 119.75 (0.53) 117.68 (0.50) C45 - C40 C44 C46 - Distance Angles C40 1.4624 (0.0089) C46 - C47 - Distance Angles C42 1.4924 (0.0088) C47 - C48 - Distance Angles C44 1.4981 (0.0082) C48 - C49 - Distance Angles N7 1.3579 (0.0069) N6 1.3605 (0.0071) 102.81 (0.45) Zr2 2.5224 (0.0055) 114.99 (0.37) 139.84 (0.38) C49 - N7 N6 C50 - Distance Angles C51 1.3326 (0.0089) N6 1.3736 (0.0072) 106.56 (0.53) C50 - C51 C51 - Distance Angles C50 1.3326 (0.0089) N7 1.3760 (0.0072) 106.92 (0.52) C51 - C50 C52 - Distance Angles N7 1.4600 (0.0070) C53 1.5501 (0.0069) 114.57 (0.42) C52 - N7 C53 - Distance Angles N8 1.4695 (0.0064) C52 1.5501 (0.0069) 114.95 (0.42) C58 1.5514 (0.0069) 115.11 (0.39) 107.12 (0.42) Zr2 2.7322 (0.0048) 45.19 (0.22) 108.68 (0.31) 76.19 (0.26) C53 - N8 C52 C58 C54 - Distance Angles N8 1.4741 (0.0065) C56 1.5206 (0.0072) 104.93 (0.41) C55 1.5253 (0.0074) 110.84 (0.43) 109.77 (0.44) C57 1.5275 (0.0070) 113.30 (0.42) 108.77 (0.44) 109.11 (0.44) C54 - N8 C56 C55 C55 - Distance Angles C54 1.5253 (0.0074) C55 - C56 - Distance Angles C54 1.5206 (0.0072) C56 - C57 - Distance Angles C54 1.5275 (0.0070) C57 - C58 - Distance Angles N10 1.2615 (0.0066) N9 1.3984 (0.0062) 121.11 (0.46) C53 1.5514 (0.0069) 123.22 (0.45) 115.54 (0.41) Zr2 2.8014 (0.0050) 164.95 (0.38) 45.05 (0.23) 71.28 (0.25) C58 - N10 N9 C53 C59 - Distance Angles N9 1.4665 (0.0065) C60 1.5051 (0.0089) 109.42 (0.50) C61 1.5052 (0.0081) 111.37 (0.46) 110.60 (0.54) C59 - N9 C60 C60 - Distance Angles C59 1.5051 (0.0089) C60 - C61 - Distance Angles C59 1.5052 (0.0081) C61 - C62 - Distance Angles N10 1.4809 (0.0068) C64 1.5166 (0.0090) 109.01 (0.51) C63 1.5193 (0.0094) 108.81 (0.50) 110.84 (0.54) C62 - N10 C64 C63 - Distance Angles C62 1.5193 (0.0094) C63 - C64 - Distance Angles C62 1.5166 (0.0090) C64 - C65 - Distance Angles C71 1.4709 (0.0080) Zr2 2.3535 (0.0053) 116.91 (0.35) C65 - C71 C66 - Distance Angles C67 1.3758 (0.0096) C71 1.3975 (0.0086) 121.70 (0.74) C66 - C67 C67 - Distance Angles C66 1.3758 (0.0096) C68 1.3789 (0.0112) 120.45 (0.68) C67 - C66 C68 - Distance Angles C69 1.3607 (0.0105) C67 1.3789 (0.0112) 119.85 (0.62) C68 - C69 C69 - Distance Angles C68 1.3607 (0.0105) C70 1.3863 (0.0085) 119.79 (0.73) C69 - C68 C70 - Distance Angles C69 1.3863 (0.0085) C71 1.4013 (0.0092) 122.19 (0.66) C70 - C69 C71 - Distance Angles C66 1.3975 (0.0086) C70 1.4013 (0.0092) 116.00 (0.59) C65 1.4709 (0.0080) 122.17 (0.62) 121.76 (0.56) C71 - C66 C70 C72 - Distance Angles C78 1.4653 (0.0079) Zr2 2.3084 (0.0050) 101.12 (0.34) C72 - C78 C73 - Distance Angles C74 1.3788 (0.0085) C78 1.3867 (0.0080) 121.54 (0.53) C73 - C74 C74 - Distance Angles C75 1.3740 (0.0083) C73 1.3788 (0.0085) 120.59 (0.58) C74 - C75 C75 - Distance Angles C74 1.3740 (0.0083) C76 1.3802 (0.0083) 119.40 (0.59) C75 - C74 C76 - Distance Angles C77 1.3755 (0.0080) C75 1.3802 (0.0083) 119.67 (0.53) C76 - C77 C77 - Distance Angles C76 1.3755 (0.0080) C78 1.3987 (0.0079) 122.17 (0.57) C77 - C76 C78 - Distance Angles C73 1.3867 (0.0080) C77 1.3987 (0.0079) 116.61 (0.55) C72 1.4653 (0.0079) 121.07 (0.53) 122.27 (0.54) C78 - C73 C77 O1 - Distance Angles C81 1.4557 (0.0099) C79 1.4663 (0.0123) 118.02 (0.78) O1 - C81 C79 - Distance Angles O1 1.4663 (0.0123) C80 1.4680 (0.0138) 99.77 (0.95) C79 - O1 C80 - Distance Angles C79 1.4680 (0.0138) C80 - C81 - Distance Angles O1 1.4557 (0.0099) C82 1.4984 (0.0139) 110.71 (0.92) C81 - O1 C82 - Distance Angles C81 1.4984 (0.0138) C82 - O2 - Distance Angles C83 1.4521 (0.0111) C85 1.4900 (0.0106) 114.94 (0.81) O2 - C83 C83 - Distance Angles C84 1.4358 (0.0131) O2 1.4521 (0.0111) 109.94 (0.97) C83 - C84 C84 - Distance Angles C83 1.4358 (0.0131) C84 - C85 - Distance Angles C86 1.4324 (0.0135) O2 1.4900 (0.0106) 109.85 (0.87) C85 - C86 C86 - Distance Angles C85 1.4324 (0.0135) C86 - O3 - Distance Angles C89 1.4357 (0.0120) C87 1.4548 (0.0121) 119.66 (1.13) O3 - C89 C87 - Distance Angles C88 1.3539 (0.0154) O3 1.4548 (0.0120) 115.36 (1.48) C87 - C88 C88 - Distance Angles C87 1.3539 (0.0154) C88 - C89 - Distance Angles O3 1.4357 (0.0120) C90 1.5132 (0.0166) 97.49 (1.19) C89 - O3 C90 - Distance Angles C89 1.5132 (0.0165) C90 - Selected torsion angles -20.30 ( 0.33) N4 - Zr1 - N3 - C14 154.23 ( 0.31) C33 - Zr1 - N3 - C14 -117.22 ( 0.32) C26 - Zr1 - N3 - C14 71.98 ( 0.33) C10 - Zr1 - N3 - C14 -17.49 ( 0.28) C19 - Zr1 - N3 - C14 166.88 ( 0.49) N4 - Zr1 - N3 - C15 -18.59 ( 0.60) C33 - Zr1 - N3 - C15 69.96 ( 0.52) C26 - Zr1 - N3 - C15 -100.84 ( 0.50) C10 - Zr1 - N3 - C15 -172.82 ( 0.69) C14 - Zr1 - N3 - C15 169.69 ( 0.54) C19 - Zr1 - N3 - C15 5.18 ( 0.33) N3 - Zr1 - N4 - C19 -169.06 ( 0.31) C33 - Zr1 - N4 - C19 102.65 ( 0.33) C26 - Zr1 - N4 - C19 -72.07 ( 0.33) C10 - Zr1 - N4 - C19 -6.77 ( 0.29) C14 - Zr1 - N4 - C19 -173.32 ( 0.50) N3 - Zr1 - N4 - C20 12.45 ( 0.62) C33 - Zr1 - N4 - C20 -75.85 ( 0.51) C26 - Zr1 - N4 - C20 109.43 ( 0.50) C10 - Zr1 - N4 - C20 174.74 ( 0.55) C14 - Zr1 - N4 - C20 -178.50 ( 0.70) C19 - Zr1 - N4 - C20 21.33 ( 0.31) N9 - Zr2 - N8 - C53 -153.51 ( 0.30) C72 - Zr2 - N8 - C53 118.14 ( 0.30) C65 - Zr2 - N8 - C53 -71.70 ( 0.31) C49 - Zr2 - N8 - C53 18.17 ( 0.27) C58 - Zr2 - N8 - C53 -166.93 ( 0.49) N9 - Zr2 - N8 - C54 18.23 ( 0.61) C72 - Zr2 - N8 - C54 -70.12 ( 0.52) C65 - Zr2 - N8 - C54 100.04 ( 0.50) C49 - Zr2 - N8 - C54 171.74 ( 0.68) C53 - Zr2 - N8 - C54 -170.09 ( 0.55) C58 - Zr2 - N8 - C54 -5.81 ( 0.34) N8 - Zr2 - N9 - C58 168.92 ( 0.32) C72 - Zr2 - N9 - C58 -103.05 ( 0.34) C65 - Zr2 - N9 - C58 71.64 ( 0.34) C49 - Zr2 - N9 - C58 6.79 ( 0.30) C53 - Zr2 - N9 - C58 170.88 ( 0.55) N8 - Zr2 - N9 - C59 -14.39 ( 0.66) C72 - Zr2 - N9 - C59 73.64 ( 0.56) C65 - Zr2 - N9 - C59 -111.68 ( 0.55) C49 - Zr2 - N9 - C59 -176.52 ( 0.60) C53 - Zr2 - N9 - C59 176.69 ( 0.75) C58 - Zr2 - N9 - C59 -0.53 ( 0.79) C6 - C1 - C2 - C3 -177.85 ( 0.53) C7 - C1 - C2 - C3 -1.31 ( 0.82) C1 - C2 - C3 - C4 177.14 ( 0.51) C1 - C2 - C3 - C8 0.80 ( 0.84) C2 - C3 - C4 - C5 -177.63 ( 0.53) C8 - C3 - C4 - C5 1.50 ( 0.81) C3 - C4 - C5 - C6 179.76 ( 0.55) C3 - C4 - C5 - C9 3.05 ( 0.80) C2 - C1 - C6 - C5 -179.65 ( 0.54) C7 - C1 - C6 - C5 178.87 ( 0.46) C2 - C1 - C6 - N1 -3.84 ( 0.77) C7 - C1 - C6 - N1 -3.52 ( 0.79) C4 - C5 - C6 - C1 178.27 ( 0.53) C9 - C5 - C6 - C1 -179.24 ( 0.46) C4 - C5 - C6 - N1 2.54 ( 0.79) C9 - C5 - C6 - N1 90.45 ( 0.66) C10 - N1 - C6 - C1 -84.67 ( 0.66) C11 - N1 - C6 - C1 -93.54 ( 0.68) C10 - N1 - C6 - C5 91.34 ( 0.65) C11 - N1 - C6 - C5 -0.12 ( 0.63) C11 - N1 - C10 - N2 -175.59 ( 0.49) C6 - N1 - C10 - N2 -162.17 ( 0.49) C11 - N1 - C10 - Zr1 22.36 ( 0.92) C6 - N1 - C10 - Zr1 -0.43 ( 0.63) C12 - N2 - C10 - N1 177.76 ( 0.49) C13 - N2 - C10 - N1 167.09 ( 0.37) C12 - N2 - C10 - Zr1 -14.72 ( 0.72) C13 - N2 - C10 - Zr1 131.83 ( 0.63) N3 - Zr1 - C10 - N1 -139.37 ( 0.61) N4 - Zr1 - C10 - N1 -2.33 ( 0.63) C33 - Zr1 - C10 - N1 70.89 ( 1.28) C26 - Zr1 - C10 - N1 163.47 ( 0.65) C14 - Zr1 - C10 - N1 -166.49 ( 0.62) C19 - Zr1 - C10 - N1 -28.89 ( 0.40) N3 - Zr1 - C10 - N2 59.92 ( 0.41) N4 - Zr1 - C10 - N2 -163.04 ( 0.41) C33 - Zr1 - C10 - N2 -89.82 ( 1.11) C26 - Zr1 - C10 - N2 2.75 ( 0.38) C14 - Zr1 - C10 - N2 32.80 ( 0.40) C19 - Zr1 - C10 - N2 0.61 ( 0.69) C10 - N1 - C11 - C12 176.37 ( 0.51) C6 - N1 - C11 - C12 -0.83 ( 0.66) N1 - C11 - C12 - N2 0.82 ( 0.69) C10 - N2 - C12 - C11 -177.56 ( 0.50) C13 - N2 - C12 - C11 21.87 ( 0.79) C10 - N2 - C13 - C14 -160.06 ( 0.48) C12 - N2 - C13 - C14 -153.66 ( 0.44) C15 - N3 - C14 - C19 32.09 ( 0.49) Zr1 - N3 - C14 - C19 81.45 ( 0.56) C15 - N3 - C14 - C13 -92.81 ( 0.41) Zr1 - N3 - C14 - C13 174.25 ( 0.56) C15 - N3 - C14 - Zr1 32.48 ( 0.62) N2 - C13 - C14 - N3 -96.45 ( 0.53) N2 - C13 - C14 - C19 -15.17 ( 0.53) N2 - C13 - C14 - Zr1 156.44 ( 0.38) N4 - Zr1 - C14 - N3 -57.64 ( 0.62) C33 - Zr1 - C14 - N3 70.03 ( 0.35) C26 - Zr1 - C14 - N3 -98.84 ( 0.35) C10 - Zr1 - C14 - N3 150.39 ( 0.47) C19 - Zr1 - C14 - N3 -150.39 ( 0.47) N3 - Zr1 - C14 - C19 6.05 ( 0.26) N4 - Zr1 - C14 - C19 151.97 ( 0.45) C33 - Zr1 - C14 - C19 -80.36 ( 0.31) C26 - Zr1 - C14 - C19 110.77 ( 0.30) C10 - Zr1 - C14 - C19 105.41 ( 0.47) N3 - Zr1 - C14 - C13 -98.15 ( 0.36) N4 - Zr1 - C14 - C13 47.77 ( 0.64) C33 - Zr1 - C14 - C13 175.44 ( 0.33) C26 - Zr1 - C14 - C13 6.57 ( 0.32) C10 - Zr1 - C14 - C13 -104.20 ( 0.43) C19 - Zr1 - C14 - C13 179.78 ( 0.44) C14 - N3 - C15 - C16 -8.22 ( 0.67) Zr1 - N3 - C15 - C16 -62.35 ( 0.62) C14 - N3 - C15 - C17 109.65 ( 0.51) Zr1 - N3 - C15 - C17 60.87 ( 0.57) C14 - N3 - C15 - C18 -127.13 ( 0.46) Zr1 - N3 - C15 - C18 179.35 ( 0.48) C23 - N5 - C19 - N4 -4.75 ( 0.80) C23 - N5 - C19 - C14 157.14 ( 1.27) C23 - N5 - C19 - Zr1 6.69 ( 0.70) C20 - N4 - C19 - N5 -172.20 ( 0.42) Zr1 - N4 - C19 - N5 -169.50 ( 0.41) C20 - N4 - C19 - C14 11.61 ( 0.49) Zr1 - N4 - C19 - C14 178.88 ( O1 C80 etc. -0.0379 0.0100 DELU O1 C82 0.0302 0.0100 DELU O3 C89 -0.2317 0.0400 SIMU U33 O1 C79 0.2099 0.0400 SIMU U13 O1 C79 -0.3052 0.0800 SIMU U22 C89 C90 0.2788 0.0800 SIMU U12 C89 C90 Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 21. 0. 0. 0. 21. 72. 0. 0. rms sigma 0.000 0.000 0.000 0.030 0.000 0.000 0.000 0.010 0.063 0.000 0.000 rms deviation 0.000 0.000 0.000 0.084 0.000 0.000 0.000 0.015 0.090 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.048 for 115 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0648 * P )^2 + 8.62 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12120 0.00015 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.011 for U22 C89 Max. shift = 0.000 A for C90 Max. dU = 0.000 for C89 Least-squares cycle 4 Maximum vector length = 511 Memory required = 15462 / 1480262 wR2 = 0.1526 before cycle 4 for 17054 data and 966 / 966 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 0.0807 0.0200 SAME/SADI C89 C90 C85 C86 0.1141 0.0200 SAME/SADI C79 C80 C87 C88 0.2130 0.0400 SAME/SADI O1 C82 O3 C90 0.1300 0.0400 SAME/SADI O3 C88 O1 C80 etc. -0.0379 0.0100 DELU O1 C82 0.0302 0.0100 DELU O3 C89 -0.2317 0.0400 SIMU U33 O1 C79 0.2100 0.0400 SIMU U13 O1 C79 -0.3051 0.0800 SIMU U22 C89 C90 0.2787 0.0800 SIMU U12 C89 C90 Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 21. 0. 0. 0. 21. 72. 0. 0. rms sigma 0.000 0.000 0.000 0.030 0.000 0.000 0.000 0.010 0.063 0.000 0.000 rms deviation 0.000 0.000 0.000 0.084 0.000 0.000 0.000 0.015 0.090 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.048 for 115 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0648 * P )^2 + 8.62 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12120 0.00015 0.001 OSF Mean shift/esd = 0.000 Maximum = 0.008 for U22 C89 Max. shift = 0.000 A for H90B Max. dU = 0.000 for C89 Least-squares cycle 5 Maximum vector length = 511 Memory required = 15462 / 1480262 wR2 = 0.1526 before cycle 5 for 17054 data and 966 / 966 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 0.0807 0.0200 SAME/SADI C89 C90 C85 C86 0.1141 0.0200 SAME/SADI C79 C80 C87 C88 0.2130 0.0400 SAME/SADI O1 C82 O3 C90 0.1301 0.0400 SAME/SADI O3 C88 O1 C80 etc. -0.0379 0.0100 DELU O1 C82 0.0302 0.0100 DELU O3 C89 -0.2317 0.0400 SIMU U33 O1 C79 0.2100 0.0400 SIMU U13 O1 C79 -0.3051 0.0800 SIMU U22 C89 C90 0.2787 0.0800 SIMU U12 C89 C90 Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 21. 0. 0. 0. 21. 72. 0. 0. rms sigma 0.000 0.000 0.000 0.030 0.000 0.000 0.000 0.010 0.063 0.000 0.000 rms deviation 0.000 0.000 0.000 0.084 0.000 0.000 0.000 0.015 0.090 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.048 for 115 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0648 * P )^2 + 8.62 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12120 0.00015 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.006 for U22 C89 Max. shift = 0.000 A for H90B Max. dU = 0.000 for C89 Least-squares cycle 6 Maximum vector length = 511 Memory required = 15462 / 1480262 wR2 = 0.1526 before cycle 6 for 17054 data and 966 / 966 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 0.0808 0.0200 SAME/SADI C89 C90 C85 C86 0.1141 0.0200 SAME/SADI C79 C80 C87 C88 0.2130 0.0400 SAME/SADI O1 C82 O3 C90 0.1301 0.0400 SAME/SADI O3 C88 O1 C80 etc. -0.0379 0.0100 DELU O1 C82 0.0302 0.0100 DELU O3 C89 -0.2317 0.0400 SIMU U33 O1 C79 0.2100 0.0400 SIMU U13 O1 C79 -0.3051 0.0800 SIMU U22 C89 C90 0.2787 0.0800 SIMU U12 C89 C90 Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 21. 0. 0. 0. 21. 72. 0. 0. rms sigma 0.000 0.000 0.000 0.030 0.000 0.000 0.000 0.010 0.063 0.000 0.000 rms deviation 0.000 0.000 0.000 0.084 0.000 0.000 0.000 0.015 0.090 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.048 for 115 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0648 * P )^2 + 8.62 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12120 0.00015 0.001 OSF Mean shift/esd = 0.000 Maximum = 0.004 for U22 C89 Max. shift = 0.000 A for C90 Max. dU = 0.000 for C89 Largest correlation matrix elements -0.799 U12 C90 / U11 C90 -0.706 U13 C79 / U33 C79 -0.576 y C87 / x C87 -0.765 U12 C90 / U22 C90 -0.677 U12 C79 / U23 C79 -0.564 U12 C87 / U22 C87 -0.763 U13 C90 / U23 C90 -0.665 y C90 / x C90 -0.532 U12 C84 / U11 C84 -0.722 U13 C79 / U11 C79 -0.646 z C79 / x C79 -0.709 U12 C87 / U11 C87 -0.598 U13 C87 / U23 C87 Idealized hydrogen atom generation before cycle 7 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2A 1.1591 1.0419 0.3203 43 0.950 0.000 C2 C1 C3 H4A 0.8887 1.0489 0.2096 43 0.950 0.000 C4 C3 C5 H7A 1.0947 0.8641 0.3949 137 0.980 0.000 C7 C1 H7A H7B 1.0441 0.9428 0.4306 137 0.980 0.000 C7 C1 H7A H7C 1.1653 0.9517 0.4015 137 0.980 0.000 C7 C1 H7A H8A 1.0621 1.1244 0.1847 137 0.980 0.000 C8 C3 H8A H8B 1.1713 1.1185 0.2276 137 0.980 0.000 C8 C3 H8A H8C 1.0698 1.1832 0.2415 137 0.980 0.000 C8 C3 H8A H9A 0.7520 0.9250 0.2146 137 0.980 0.000 C9 C5 H9A H9B 0.6974 0.9772 0.2666 137 0.980 0.000 C9 C5 H9A H9C 0.7371 0.8796 0.2761 137 0.980 0.000 C9 C5 H9A H11A 0.9366 0.7586 0.3211 43 0.950 0.000 C11 C12 N1 H12A 0.8320 0.6796 0.3965 43 0.950 0.000 C12 C11 N2 H13A 0.7746 0.7615 0.5067 23 0.990 0.000 C13 N2 C14 H13B 0.6786 0.7216 0.4644 23 0.990 0.000 C13 N2 C14 ** Bond(s) to Zr1 ignored in idealizing H-atoms attached to C14 ** H14A 0.5702 0.8080 0.5133 13 1.000 0.000 C14 N3 C19 C13 H16A 0.5194 0.9447 0.3483 137 0.980 0.000 C16 C15 H16A H16B 0.4346 0.9843 0.3941 137 0.980 0.000 C16 C15 H16A H16C 0.3892 0.9148 0.3479 137 0.980 0.000 C16 C15 H16A H17A 0.5810 0.7952 0.3554 137 0.980 0.000 C17 C15 H17A H17B 0.4515 0.7634 0.3556 137 0.980 0.000 C17 C15 H17A H17C 0.5387 0.7349 0.4066 137 0.980 0.000 C17 C15 H17A H18A 0.4017 0.7891 0.4758 137 0.980 0.000 C18 C15 H18A H18B 0.3166 0.8297 0.4277 137 0.980 0.000 C18 C15 H18A H18C 0.3702 0.8892 0.4781 137 0.980 0.000 C18 C15 H18A H20A 0.7893 0.9892 0.6161 13 1.000 0.000 C20 N4 C21 C22 H21A 0.7225 1.1240 0.5861 137 0.980 0.000 C21 C20 H21A H21B 0.8139 1.1290 0.5363 137 0.980 0.000 C21 C20 H21A H21C 0.8549 1.1345 0.6029 137 0.980 0.000 C21 C20 H21A H22A 0.9429 0.9212 0.5709 137 0.980 0.000 C22 C20 H22A H22B 0.9857 1.0107 0.5980 137 0.980 0.000 C22 C20 H22A H22C 0.9593 1.0030 0.5298 137 0.980 0.000 C22 C20 H22A H23A 0.6340 0.7445 0.5777 13 1.000 0.000 C23 N5 C25 C24 H24A 0.4895 0.8287 0.6180 137 0.980 0.000 C24 C23 H24A H24B 0.5573 0.8295 0.6792 137 0.980 0.000 C24 C23 H24A H24C 0.5055 0.7414 0.6541 137 0.980 0.000 C24 C23 H24A H25A 0.8086 0.7269 0.6329 137 0.980 0.000 C25 C23 H25A H25B 0.7069 0.6712 0.6581 137 0.980 0.000 C25 C23 H25A H25C 0.7447 0.7591 0.6892 137 0.980 0.000 C25 C23 H25A H26A 0.5826 1.1468 0.4956 23 0.990 0.000 C26 C32 Zr1 H26B 0.5099 1.1244 0.4381 23 0.990 0.000 C26 C32 Zr1 H27A 0.3171 1.0881 0.4517 43 0.950 0.000 C27 C28 C32 H28A 0.1726 1.0294 0.5058 43 0.950 0.000 C28 C29 C27 H29A 0.2103 0.9798 0.5994 43 0.950 0.000 C29 C28 C30 H30A 0.3981 0.9794 0.6364 43 0.950 0.000 C30 C31 C29 H31A 0.5426 1.0372 0.5832 43 0.950 0.000 C31 C30 C32 H33A 0.7586 1.0701 0.3443 23 0.990 0.000 C33 C39 Zr1 H33B 0.6537 1.1293 0.3641 23 0.990 0.000 C33 C39 Zr1 H34A 0.9377 1.0709 0.4104 43 0.950 0.000 C34 C35 C39 H35A 1.0653 1.1549 0.4623 43 0.950 0.000 C35 C34 C36 H36A 1.0092 1.2901 0.4990 43 0.950 0.000 C36 C37 C35 H37A 0.8236 1.3363 0.4803 43 0.950 0.000 C37 C36 C38 H38A 0.6955 1.2531 0.4263 43 0.950 0.000 C38 C37 C39 H41A 0.4276 0.5502 0.2908 43 0.950 0.000 C41 C40 C42 H43A 0.6839 0.5446 0.1801 43 0.950 0.000 C43 C44 C42 H46A 0.2819 0.4382 0.2841 137 0.980 0.000 C46 C40 H46A H46B 0.2727 0.3794 0.2273 137 0.980 0.000 C46 C40 H46A H46C 0.2254 0.4759 0.2255 137 0.980 0.000 C46 C40 H46A H47A 0.5733 0.6512 0.3031 137 0.980 0.000 C47 C42 H47A H47B 0.6500 0.6725 0.2489 137 0.980 0.000 C47 C42 H47A H47C 0.6908 0.6013 0.2950 137 0.980 0.000 C47 C42 H47A H48A 0.6819 0.4551 0.0995 137 0.980 0.000 C48 C44 H48A H48B 0.5578 0.4392 0.0712 137 0.980 0.000 C48 C44 H48A H48C 0.6182 0.3656 0.1096 137 0.980 0.000 C48 C44 H48A H50A 0.4588 0.2626 0.1773 43 0.950 0.000 C50 C51 N6 H51A 0.3434 0.1850 0.1031 43 0.950 0.000 C51 C50 N7 H52A 0.1834 0.2266 0.0338 23 0.990 0.000 C52 N7 C53 H52B 0.2728 0.2692 -0.0083 23 0.990 0.000 C52 N7 C53 ** Bond(s) to Zr2 ignored in idealizing H-atoms attached to C53 ** H53A 0.0659 0.3148 -0.0117 13 1.000 0.000 C53 N8 C52 C58 H55A -0.0943 0.2998 0.0242 137 0.980 0.000 C55 C54 H55A H55B -0.1322 0.3985 0.0284 137 0.980 0.000 C55 C54 H55A H55C -0.1715 0.3310 0.0761 137 0.980 0.000 C55 C54 H55A H56A 0.0409 0.4499 0.1544 137 0.980 0.000 C56 C54 H56A H56B -0.0896 0.4207 0.1550 137 0.980 0.000 C56 C54 H56A H56C -0.0495 0.4908 0.1091 137 0.980 0.000 C56 C54 H56A H57A 0.0464 0.2394 0.0940 137 0.980 0.000 C57 C54 H57A H57B -0.0276 0.2700 0.1473 137 0.980 0.000 C57 C54 H57A H57C 0.1029 0.2983 0.1439 137 0.980 0.000 C57 C54 H57A H59A 0.2599 0.5002 -0.1169 13 1.000 0.000 C59 N9 C60 C61 H60A 0.4190 0.4251 -0.0798 137 0.980 0.000 C60 C59 H60A H60B 0.4534 0.5054 -0.0396 137 0.980 0.000 C60 C59 H60A H60C 0.4581 0.5135 -0.1086 137 0.980 0.000 C60 C59 H60A H61A 0.2107 0.6336 -0.0791 137 0.980 0.000 C61 C59 H61A H61B 0.3344 0.6402 -0.1058 137 0.980 0.000 C61 C59 H61A H61C 0.3216 0.6334 -0.0372 137 0.980 0.000 C61 C59 H61A H62A 0.1101 0.2540 -0.0792 13 1.000 0.000 C62 N10 C64 C63 H63A -0.0318 0.3412 -0.1251 137 0.980 0.000 C63 C62 H63A H63B -0.0192 0.2528 -0.1598 137 0.980 0.000 C63 C62 H63A H63C 0.0363 0.3391 -0.1840 137 0.980 0.000 C63 C62 H63A H64A 0.2826 0.2302 -0.1300 137 0.980 0.000 C64 C62 H64A H64B 0.2206 0.2658 -0.1878 137 0.980 0.000 C64 C62 H64A H64C 0.1773 0.1788 -0.1587 137 0.980 0.000 C64 C62 H64A H65A 0.0232 0.6326 0.0656 23 0.990 0.000 C65 C71 Zr2 H65B 0.0848 0.6540 0.0067 23 0.990 0.000 C65 C71 Zr2 H66A -0.1693 0.5953 0.0575 43 0.950 0.000 C66 C67 C71 H67A -0.3251 0.5419 0.0058 43 0.950 0.000 C67 C66 C68 H68A -0.3071 0.4935 -0.0888 43 0.950 0.000 C68 C69 C67 H69A -0.1303 0.4926 -0.1301 43 0.950 0.000 C69 C68 C70 H70A 0.0273 0.5458 -0.0788 43 0.950 0.000 C70 C69 C71 H72A 0.1816 0.6343 0.1369 23 0.990 0.000 C72 C78 Zr2 H72B 0.2901 0.5747 0.1539 23 0.990 0.000 C72 C78 Zr2 H73A 0.4574 0.5800 0.0874 43 0.950 0.000 C73 C74 C78 H74A 0.5715 0.6663 0.0318 43 0.950 0.000 C74 C75 C73 H75A 0.5065 0.7991 -0.0015 43 0.950 0.000 C75 C74 C76 H76A 0.3237 0.8450 0.0209 43 0.950 0.000 C76 C77 C75 H77A 0.2086 0.7577 0.0751 43 0.950 0.000 C77 C76 C78 H79A 0.3533 0.8757 0.1590 23 0.990 0.000 C79 O1 C80 H79B 0.3312 0.8481 0.2252 23 0.990 0.000 C79 O1 C80 H80A 0.4556 0.751.633592 -0.079149 11.00000 -1.50000 H61B 2 0.334401 0.640220 -0.105848 11.00000 -1.50000 H61C 2 0.321611 0.633374 -0.037203 11.00000 -1.50000 AFIX 0 C62 1 0.128137 0.287445 -0.114788 11.00000 0.05492 0.02150 = 0.03172 -0.00528 0.00411 -0.01712 AFIX 13 H62A 2 0.110089 0.254001 -0.079235 11.00000 -1.20000 AFIX 0 C63 1 0.018658 0.306871 -0.148958 11.00000 0.04825 0.03872 = 0.05524 -0.00795 -0.00752 -0.01830 AFIX 137 H63A 2 -0.031754 0.341191 -0.125068 11.00000 -1.50000 H63B 2 -0.019185 0.252812 -0.159829 11.00000 -1.50000 H63C 2 0.036297 0.339141 -0.184018 11.00000 -1.50000 AFIX 0 C64 1 0.209315 0.236005 -0.151030 11.00000 0.07382 0.03169 = 0.04520 -0.01401 0.01183 -0.01070 AFIX 137 H64A 2 0.282569 0.230209 -0.129986 11.00000 -1.50000 H64B 2 0.220563 0.265778 -0.187823 11.00000 -1.50000 H64C 2 0.177272 0.178789 -0.158701 11.00000 -1.50000 AFIX 0 C65 1 0.049014 0.607254 0.028886 11.00000 0.02647 0.01312 = 0.04296 0.00043 0.00164 0.00208 AFIX 23 H65A 2 0.023236 0.632583 0.065567 11.00000 -1.20000 H65B 2 0.084818 0.653967 0.006707 11.00000 -1.20000 AFIX 0 C66 1 -0.159915 0.574815 0.019199 11.00000 0.02778 0.02238 = 0.07523 0.01681 0.00109 0.00577 AFIX 43 H66A 2 -0.169269 0.595344 0.057510 11.00000 -1.20000 AFIX 0 C67 1 -0.252958 0.543336 -0.011552 11.00000 0.01764 0.02367 = 0.10775 0.02897 -0.01110 -0.00395 AFIX 43 H67A 2 -0.325116 0.541898 0.005837 11.00000 -1.20000 AFIX 0 C68 1 -0.242195 0.513856 -0.067439 11.00000 0.04141 0.02863 = 0.10157 0.02894 -0.03893 -0.01056 AFIX 43 H68A 2 -0.307088 0.493471 -0.088787 11.00000 -1.20000 AFIX 0 C69 1 -0.138412 0.514031 -0.091942 11.00000 0.06051 0.02997 = 0.06081 0.01713 -0.02988 -0.01492 AFIX 43 H69A 2 -0.130337 0.492570 -0.130117 11.00000 -1.20000 AFIX 0 C70 1 -0.044498 0.545624 -0.061023 11.00000 0.03484 0.03188 = 0.04552 0.01226 -0.01536 -0.00732 AFIX 43 H70A 2 0.027336 0.545756 -0.078766 11.00000 -1.20000 AFIX 0 C71 1 -0.051995 0.577369 -0.004471 11.00000 0.02997 0.01479 = 0.05460 0.01277 -0.00826 0.00168 C72 1 0.247081 0.602575 0.121499 11.00000 0.03922 0.01713 = 0.02511 -0.00193 -0.00778 -0.00407 AFIX 23 H72A 2 0.181584 0.634320 0.136911 11.00000 -1.20000 H72B 2 0.290063 0.574668 0.153898 11.00000 -1.20000 AFIX 0 C73 1 0.429116 0.633844 0.073939 11.00000 0.02963 0.01944 = 0.04795 0.00587 -0.00608 0.00599 AFIX 43 H73A 2 0.457402 0.579960 0.087395 11.00000 -1.20000 AFIX 0 C74 1 0.497327 0.685266 0.040921 11.00000 0.02541 0.03054 = 0.06328 0.00164 0.00438 0.00386 AFIX 43 H74A 2 0.571456 0.666268 0.031805 11.00000 -1.20000 AFIX 0 C75 1 0.459049 0.763740 0.021081 11.00000 0.03765 0.02406 = 0.04675 0.00248 -0.00389 -0.00342 AFIX 43 H75A 2 0.506501 0.799091 -0.001477 11.00000 -1.20000 AFIX 0 C76 1 0.351038 0.790739 0.034224 11.00000 0.03277 0.01392 = 0.03996 0.00228 -0.00286 -0.00181 AFIX 43 H76A 2 0.323739 0.844958 0.020869 11.00000 -1.20000 AFIX 0 C77 1 0.283110 0.738756 0.066754 11.00000 0.02928 0.01701 = 0.03654 -0.00386 -0.00588 -0.00294 AFIX 43 H77A 2 0.208554 0.757689 0.075089 11.00000 -1.20000 AFIX 0 C78 1 0.320186 0.658945 0.087966 11.00000 0.03368 0.01979 = 0.02339 -0.00610 -0.00224 0.00267 SAME O3 > C90 O1 5 0.453267 0.941501 0.218352 11.00000 0.08250 0.10584 = 0.07649 -0.00923 -0.00397 0.03377 C79 1 0.389598 0.865860 0.197633 11.00000 0.19340 0.13930 = 0.30823 -0.08068 -0.21394 0.06998 AFIX 23 H79A 2 0.353258 0.875746 0.158963 11.00000 -1.20000 H79B 2 0.331190 0.848062 0.225196 11.00000 -1.20000 AFIX 0 C80 1 0.482787 0.803233 0.195289 11.00000 0.13219 0.10994 = 0.08981 -0.01065 -0.01566 0.01288 AFIX 33 H80A 2 0.455557 0.750972 0.175596 11.00000 -1.50000 H80B 2 0.509346 0.788904 0.234761 11.00000 -1.50000 H80C 2 0.545669 0.828016 0.173944 11.00000 -1.50000 AFIX 0 C81 1 0.393595 1.023451 0.220217 11.00000 0.12263 0.09657 = 0.05640 0.02201 0.01599 0.03244 AFIX 23 H81A 2 0.326599 1.017925 0.244892 11.00000 -1.20000 H81B 2 0.366192 1.039287 0.180674 11.00000 -1.20000 AFIX 0 C82 1 0.470471 1.092702 0.243922 11.00000 0.29488 0.06858 = 0.09802 -0.01923 -0.05294 0.04030 AFIX 33 H82A 2 0.428675 1.147186 0.245054 11.00000 -1.50000 H82B 2 0.535969 1.098980 0.219021 11.00000 -1.50000 H82C 2 0.497049 1.077232 0.283193 11.00000 -1.50000 AFIX 0 SAME O1 > C82 O2 5 0.070485 0.675898 0.280684 11.00000 0.07694 0.11639 = 0.11872 -0.04238 -0.00346 0.00999 C83 1 0.037240 0.593096 0.256488 11.00000 0.14083 0.08390 = 0.13464 -0.02213 0.03739 -0.00446 AFIX 23 H83A 2 0.037312 0.595914 0.213657 11.00000 -1.20000 H83B 2 0.092605 0.548582 0.269436 11.00000 -1.20000 AFIX 0 C84 1 -0.074311 0.570401 0.274973 11.00000 0.14456 0.13087 = 0.06702 -0.02241 0.02811 -0.06317 AFIX 33 H84A 2 -0.095503 0.513944 0.259144 11.00000 -1.50000 H84B 2 -0.129307 0.613601 0.261004 11.00000 -1.50000 H84C 2 -0.074264 0.568168 0.317387 11.00000 -1.50000 AFIX 0 C85 1 0.189850 0.702116 0.269850 11.00000 0.05953 0.14496 = 0.09130 -0.02691 0.00169 0.01970 AFIX 23 H85A 2 0.243276 0.663859 0.291552 11.00000 -1.20000 H85B 2 0.204858 0.696608 0.228060 11.00000 -1.20000 AFIX 0 C86 1 0.207585 0.789366 0.287914 11.00000 0.05109 0.13812 = 0.23171 -0.04206 0.00904 -0.00207 AFIX 33 H86A 2 0.285812 0.806547 0.280071 11.00000 -1.50000 H86B 2 0.194790 0.794239 0.329524 11.00000 -1.50000 H86C 2 0.154287 0.827003 0.266506 11.00000 -1.50000 AFIX 0 SAME O2 > C86 O3 5 0.853109 0.330271 0.264195 11.00000 0.07728 0.44204 = 0.09018 0.03296 -0.01475 -0.08336 C87 1 0.739543 0.295751 0.271820 11.00000 0.16766 0.35234 = 0.13770 0.00896 0.02524 -0.16910 AFIX 23 H87A 2 0.739460 0.263536 0.308802 11.00000 -1.20000 H87B 2 0.685960 0.344476 0.275262 11.00000 -1.20000 AFIX 0 C88 1 0.700198 0.243216 0.228946 11.00000 0.11783 0.31812 = 0.13804 -0.00744 -0.03412 -0.03505 AFIX 33 H88A 2 0.621271 0.227195 0.236147 11.00000 -1.50000 H88B 2 0.747308 0.191264 0.227966 11.00000 -1.50000 H88C 2 0.703536 0.273164 0.191691 11.00000 -1.50000 AFIX 0 C89 1 0.936197 0.325257 0.310947 11.00000 0.14979 0.34553 = 0.07535 0.03094 -0.00706 -0.07592 AFIX 23 H89A 2 0.974311 0.268500 0.312878 11.00000 -1.20000 H89B 2 0.903454 0.338956 0.348846 11.00000 -1.20000 AFIX 0 C90 1 1.014350 0.395500 0.290357 11.00000 0.30241 0.65062 = 0.09805 -0.08024 0.05040 -0.35459 AFIX 33 H90A 2 1.078799 0.401853 0.317953 11.00000 -1.50000 H90B 2 0.972362 0.449875 0.287595 11.00000 -1.50000 H90C 2 1.042503 0.380265 0.252187 11.00000 -1.50000 HKLF 4 REM i11584 in P2(1) REM R1 = 0.0606 for 13922 Fo > 4sig(Fo) and 0.0774 for all 17054 data REM 966 parameters refined using 115 restraints END WGHT 0.0612 9.0162 REM Highest difference peak 1.845, deepest hole -0.710, 1-sigma level 0.093 Q1 1 0.1814 0.5044 0.0922 11.00000 0.05 1.84 Q2 1 0.6950 0.9976 0.4904 11.00000 0.05 1.71 Q3 1 0.6864 0.9980 0.4084 11.00000 0.05 1.70 Q4 1 0.1836 0.5041 0.0103 11.00000 0.05 1.67 Q5 1 0.3270 0.8895 0.2407 11.00000 0.05 0.95 Q6 1 0.3176 0.7951 0.2330 11.00000 0.05 0.90 Q7 1 0.8794 0.3065 0.2624 11.00000 0.05 0.70 Q8 1 0.8466 0.4128 0.2707 11.00000 0.05 0.67 Q9 1 0.4207 0.8779 0.1876 11.00000 0.05 0.63 Q10 1 1.0419 0.3524 0.2929 11.00000 0.05 0.54 Q11 1 0.4167 1.1233 0.1894 11.00000 0.05 0.53 Q12 1 0.3186 1.1111 0.2423 11.00000 0.05 0.51 Q13 1 0.6055 0.1975 0.2404 11.00000 0.05 0.50 Q14 1 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14.43 -12.24 17.07 o -3 11 9 148.03 146.05 22.02 o -2 11 9 34.80 24.34 13.56 o -1 11 9 256.40 259.78 21.10 o 0 11 9 11.26 27.54 11.73 o 1 11 9 751.95 686.68 27.14 o 2 11 9 1805.82 1799.13 43.61 o 3 11 9 1065.31 1086.36 56.61 o 4 11 9 146.06 143.23 50.58 o 5 11 9 524.61 493.01 44.57 o 6 11 9 36.67 7.32 22.73 o 7 11 9 281.30 296.41 50.23 o 8 11 9 1.06 9.34 27.63 o 9 11 9 3.79 33.44 29.14 o -11 12 9 12.51 53.70 70.23 o -10 12 9 3.38 -29.11 39.14 o -9 12 9 24.84 -5.81 30.57 o -8 12 9 0.06 -16.49 27.70 o -7 12 9 52.14 58.19 36.11 o -6 12 9 320.36 372.87 38.95 o -5 12 9 134.10 165.24 28.66 o -4 12 9 1.65 -6.46 18.57 o -3 12 9 306.16 284.65 50.19 o -2 12 9 382.02 395.24 38.86 o -1 12 9 604.13 597.75 34.64 o 0 12 9 167.88 178.06 19.90 o 1 12 9 49.54 47.18 13.52 o 2 12 9 652.94 606.16 33.97 o 3 12 9 18.33 25.76 18.66 o 4 12 9 727.33 693.78 107.21 o 5 12 9 0.67 -7.68 21.88 o 6 12 9 9.88 43.37 37.49 o 7 12 9 40.42 29.53 27.49 o 8 12 9 14.45 21.07 29.91 o 9 12 9 7.98 21.86 31.53 o -11 13 9 6.27 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191.00 3.51 0.052 2.03 -1 5 9 311.83 245.53 3.47 0.059 1.57 3 8 0 535.18 428.19 3.46 0.077 2.03 7 12 6 50.21 145.21 3.40 0.045 0.99 2 1 8 393.66 322.85 3.39 0.067 1.72 0 11 1 606.45 487.75 3.39 0.083 1.75 5 8 4 556.89 450.53 3.38 0.079 1.44 -1 8 6 944.41 783.62 3.36 0.105 1.76 -1 12 13 111.81 224.99 3.35 0.056 0.96 -3 9 11 150.38 267.59 3.27 0.061 1.16 4 7 9 -4.21 30.06 3.23 0.021 1.22 -10 6 9 336.51 176.45 3.20 0.050 0.96 0 6 2 631.23 534.18 3.19 0.087 2.98 11 12 0 121.99 256.33 3.17 0.060 0.86 2 0 8 1879.39 1585.60 3.16 0.149 1.72 0 7 6 1475.52 1252.11 3.13 0.132 1.88 2 8 6 2729.53 2339.41 3.12 0.181 1.62 7 1 2 247.26 177.14 3.09 0.050 1.50 -8 10 6 122.18 197.33 3.06 0.053 1.08 5 14 4 646.03 496.62 3.05 0.083 1.10 1 2 0 5476.37 6365.71 3.05 0.299 7.30 8 11 4 96.55 10.75 3.02 0.012 1.01 -8 18 5 -9.36 120.45 3.02 0.041 0.84 -1 5 4 22.54 41.09 3.01 0.024 2.72 7 14 0 195.03 286.30 2.99 0.063 1.04 3 6 3 389.42 325.25 2.97 0.068 2.11 2 14 6 200.89 282.77 2.97 0.063 1.17 2 2 14 343.19 420.01 2.96 0.077 1.03 0 3 2 823.10 953.93 2.93 0.116 4.94 -1 0 6 2352.53 1994.39 2.93 0.167 2.57 4 10 1 124.84 79.65 2.91 0.033 1.57 -2 4 3 109.22 138.88 2.91 0.044 3.12 -10 1 11 -19.16 68.47 2.89 0.031 0.94 2 0 6 204.45 139.22 2.89 0.044 2.19 4 3 7 263.39 214.29 2.88 0.055 1.55 -8 0 18 -5.51 154.14 2.88 0.046 0.78 Bond lengths and angles N1 - Distance Angles C7 1.3742 (0.0026) C6 1.4216 (0.0023) 124.03 (0.17) N1 - C7 N2 - Distance Angles C7 1.3825 (0.0024) C12 1.4702 (0.0025) 119.23 (0.17) C8 1.5066 (0.0025) 119.04 (0.17) 119.97 (0.15) N2 - C7 C12 N3 - Distance Angles C14 1.3475 (0.0024) C15 1.3798 (0.0023) 109.40 (0.17) C13 1.4727 (0.0024) 126.78 (0.16) 123.68 (0.16) N3 - C14 C15 N4 - Distance Angles C14 1.3483 (0.0024) C16 1.3827 (0.0023) 109.06 (0.17) C22 1.4489 (0.0025) 127.75 (0.16) 123.16 (0.17) N4 - C14 C16 N5 - Distance Angles C32 1.2970 (0.0024) C31 1.4057 (0.0023) 120.96 (0.16) N5 - C32 O1 - Distance Angles C7 1.2290 (0.0023) O1 - O2 - Distance Angles C32 1.2699 (0.0022) O2 - O3 - Distance Angles C33 1.4234 (0.0027) C36 1.4323 (0.0029) 106.11 (0.19) O3 - C33 C1 - Distance Angles C6 1.3839 (0.0028) C2 1.3856 (0.0028) 119.94 (0.21) C1 - C6 C2 - Distance Angles C3 1.3778 (0.0032) C1 1.3856 (0.0028) 120.74 (0.22) C2 - C3 C3 - Distance Angles C4 1.3715 (0.0032) C2 1.3778 (0.0032) 119.13 (0.20) C3 - C4 C4 - Distance Angles C3 1.3715 (0.0032) C5 1.3839 (0.0028) 120.92 (0.21) C4 - C3 C5 - Distance Angles C4 1.3839 (0.0028) C6 1.3853 (0.0027) 119.96 (0.21) C5 - C4 C6 - Distance Angles C1 1.3839 (0.0028) C5 1.3853 (0.0027) 119.30 (0.18) N1 1.4216 (0.0023) 117.55 (0.18) 123.02 (0.18) C6 - C1 C5 C7 - Distance Angles O1 1.2290 (0.0023) N1 1.3742 (0.0026) 121.71 (0.18) N2 1.3825 (0.0024) 122.03 (0.19) 116.25 (0.18) C7 - O1 N1 C8 - Distance Angles N2 1.5066 (0.0025) C10 1.5157 (0.0030) 110.73 (0.18) C11 1.5222 (0.0027) 110.87 (0.17) 108.29 (0.19) C9 1.5212 (0.0033) 109.83 (0.17) 111.16 (0.22) 105.85 (0.20) C8 - N2 C10 C11 C9 - Distance Angles C8 1.5212 (0.0033) C9 - C10 - Distance Angles C8 1.5157 (0.0030) C10 - C11 - Distance Angles C8 1.5222 (0.0027) C11 - C12 - Distance Angles N2 1.4702 (0.0025) C13 1.5317 (0.0027) 111.99 (0.17) C12 - N2 C13 - Distance Angles N3 1.4727 (0.0024) C12 1.5317 (0.0027) 111.16 (0.17) C13 - N3 C14 - Distance Angles N3 1.3475 (0.0024) N4 1.3483 (0.0024) 106.94 (0.16) C32 1.5061 (0.0026) 125.88 (0.18) 127.09 (0.18) C14 - N3 N4 C15 - Distance Angles C16 1.3448 (0.0028) N3 1.3798 (0.0023) 107.17 (0.17) C15 - C16 C16 - Distance Angles C15 1.3448 (0.0028) N4 1.3827 (0.0023) 107.43 (0.18) C16 - C15 C17 - Distance Angles C18 1.3826 (0.0027) C22 1.3929 (0.0027) 117.18 (0.19) C25 1.5009 (0.0028) 122.02 (0.19) 120.75 (0.19) C17 - C18 C22 C18 - Distance Angles C17 1.3826 (0.0027) C19 1.3939 (0.0029) 122.21 (0.20) C18 - C17 C19 - Distance Angles C20 1.3922 (0.0028) C18 1.3939 (0.0029) 118.37 (0.20) C23 1.5048 (0.0029) 120.87 (0.20) 120.75 (0.20) C19 - C20 C18 C20 - Distance Angles C21 1.3880 (0.0029) C19 1.3922 (0.0028) 122.01 (0.20) C20 - C21 C21 - Distance Angles C20 1.3880 (0.0029) C22 1.3986 (0.0029) 117.04 (0.19) C24 1.5019 (0.0029) 121.40 (0.20) 121.56 (0.20) C21 - C20 C22 C22 - Distance Angles C17 1.3929 (0.0027) C21 1.3986 (0.0029) 123.18 (0.20) N4 1.4489 (0.0025) 118.68 (0.18) 118.07 (0.18) C22 - C17 C21 C23 - Distance Angles C19 1.5048 (0.0029) C23 - C24 - Distance Angles C21 1.5019 (0.0029) C24 - C25 - Distance Angles C17 1.5009 (0.0028) C25 - C26 - Distance Angles C27 1.3832 (0.0027) C31 1.4001 (0.0028) 120.98 (0.21) C26 - C27 C27 - Distance Angles C28 1.3797 (0.0031) C26 1.3832 (0.0027) 120.34 (0.21) C27 - C28 C28 - Distance Angles C27 1.3797 (0.0031) C29 1.3806 (0.0030) 119.55 (0.20) C28 - C27 C29 - Distance Angles C28 1.3806 (0.0030) C30 1.3909 (0.0027) 120.73 (0.21) C29 - C28 C30 - Distance Angles C29 1.3909 (0.0027) C31 1.3983 (0.0028) 120.25 (0.20) C30 - C29 C31 - Distance Angles C30 1.3983 (0.0028) C26 1.4001 (0.0028) 118.14 (0.18) N5 1.4057 (0.0023) 125.08 (0.19) 116.57 (0.18) C31 - C30 C26 C32 - Distance Angles O2 1.2699 (0.0022) N5 1.2970 (0.0024) 132.68 (0.18) C14 1.5061 (0.0026) 115.55 (0.17) 111.73 (0.17) C32 - O2 N5 C33 - Distance Angles O3 1.4234 (0.0027) C34 1.5255 (0.0033) 106.63 (0.20) C33 - O3 C34 - Distance Angles C35 1.5176 (0.0034) C33 1.5255 (0.0033) 104.85 (0.21) C34 - C35 C35 - Distance Angles C36 1.5139 (0.0036) C34 1.5176 (0.0034) 103.52 (0.22) C35 - C36 C36 - Distance Angles O3 1.4323 (0.0029) C35 1.5139 (0.0036) 105.10 (0.20) C36 - O3 Selected torsion angles -0.09 ( 0.37) C6 - C1 - C2 - C3 0.46 ( 0.39) C1 - C2 - C3 - C4 -0.13 ( 0.38) C2 - C3 - C4 - C5 -0.58 ( 0.36) C3 - C4 - C5 - C6 -0.61 ( 0.34) C2 - C1 - C6 - C5 175.27 ( 0.21) C2 - C1 - C6 - N1 0.94 ( 0.33) C4 - C5 - C6 - C1 -174.70 ( 0.21) C4 - C5 - C6 - N1 149.66 ( 0.21) C7 - N1 - C6 - C1 -34.62 ( 0.32) C7 - N1 - C6 - C5 -4.29 ( 0.34) C6 - N1 - C7 - O1 176.44 ( 0.19) C6 - N1 - C7 - N2 159.07 ( 0.21) C12 - N2 - C7 - O1 -5.82 ( 0.31) C8 - N2 - C7 - O1 -21.67 ( 0.27) C12 - N2 - C7 - N1 173.44 ( 0.18) C8 - N2 - C7 - N1 69.64 ( 0.25) C7 - N2 - C8 - C10 -95.13 ( 0.22) C12 - N2 - C8 - C10 -170.13 ( 0.20) C7 - N2 - C8 - C11 25.10 ( 0.27) C12 - N2 - C8 - C11 -53.51 ( 0.26) C7 - N2 - C8 - C9 141.72 ( 0.20) C12 - N2 - C8 - C9 104.56 ( 0.20) C7 - N2 - C12 - C13 -90.70 ( 0.21) C8 - N2 - C12 - C13 101.83 ( 0.21) C14 - N3 - C13 - C12 -83.04 ( 0.21) C15 - N3 - C13 - C12 -170.40 ( 0.15) N2 - C12 - C13 - N3 0.28 ( 0.22) C15 - N3 - C14 - N4 175.98 ( 0.17) C13 - N3 - C14 - N4 176.96 ( 0.18) C15 - N3 - C14 - C32 -7.33 ( 0.31) C13 - N3 - C14 - C32 -0.09 ( 0.22) C16 - N4 - C14 - N3 177.72 ( 0.18) C22 - N4 - C14 - N3 -176.72 ( 0.18) C16 - N4 - C14 - C32 1.08 ( 0.33) C22 - N4 - C14 - C32 -0.36 ( 0.22) C14 - N3 - C15 - C16 -176.23 ( 0.18) C13 - N3 - C15 - C16 0.30 ( 0.22) N3 - C15 - C16 - N4 -0.14 ( 0.22) C14 - N4 - C16 - C15 -178.06 ( 0.18) C22 - N4 - C16 - C15 0.03 ( 0.28) C22 - C17 - C18 - C19 -177.42 ( 0.18) C25 - C17 - C18 - C19 -0.74 ( 0.29) C17 - C18 - C19 - C20 -179.50 ( 0.18) C17 - C18 - C19 - C23 0.41 ( 0.29) C18 - C19 - C20 - C21 179.18 ( 0.18) C23 - C19 - C20 - C21 0.59 ( 0.29) C19 - C20 - C21 - C22 -179.69 ( 0.19) C19 - C20 - C21 - C24 1.05 ( 0.29) C18 - C17 - C22 - C21 178.54 ( 0.18) C25 - C17 - C22 - C21 178.18 ( 0.17) C18 - C17 - C22 - N4 -4.33 ( 0.27) C25 - C17 - C22 - N4 -1.35 ( 0.29) C20 - C21 - C22 - C17 178.92 ( 0.18) C24 - C21 - C22 - C17 -178.50 ( 0.17) C20 - C21 - C22 - N4 1.77 ( 0.28) C24 - C21 - C22 - N4 94.14 ( 0.24) C14 - N4 - C22 - C17 -88.34 ( 0.23) C16 - N4 - C22 - C17 -88.58 ( 0.25) C14 - N4 - C22 - C21 88.94 ( 0.23) C16 - N4 - C22 - C21 1.14 ( 0.32) C31 - C26 - C27 - C28 -0.57 ( 0.33) C26 - C27 - C28 - C29 -0.33 ( 0.33) C27 - C28 - C29 - C30 0.69 ( 0.31) C28 - C29 - C30 - C31 -0.14 ( 0.30) C29 - C30 - C31 - C26 174.35 ( 0.18) C29 - C30 - C31 - N5 -0.77 ( 0.30) C27 - C26 - C31 - C30 -175.73 ( 0.18) C27 - C26 - C31 - N5 37.71 ( 0.30) C32 - N5 - C31 - C30 -147.72 ( 0.20) C32 - N5 - C31 - C26 1.59 ( 0.36) C31 - N5 - C32 - O2 178.79 ( 0.17) C31 - N5 - C32 - C14 -31.61 ( 0.29) N3 - C14 - C32 - O2 144.41 ( 0.20) N4 - C14 - C32 - O2 150.67 ( 0.20) N3 - C14 - C32 - N5 -33.30 ( 0.29) N4 - C14 - C32 - N5 -30.74 ( 0.24) C36 - O3 - C33 - C34 10.84 ( 0.27) O3 - C33 - C34 - C35 11.73 ( 0.28) C33 - C34 - C35 - C36 38.58 ( 0.24) C33 - O3 - C36 - C35 -30.44 ( 0.27) C34 - C35 - C36 - O3 Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.91(2) 1.94(2) 2.827(2) 165.0(18) N1-H1...O2 FMAP and GRID set by program FMAP 2 2 24 GRID -1.190 -2 -2 1.190 2 2 R1 = 0.1280 for 7310 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.21 at 0.8994 0.1038 0.0280 [ 0.61 A from H10B ] Deepest hole -0.24 at 0.8221 0.0596 0.6581 [ 1.09 A from N4 ] Mean = 0.00, Rms deviation from mean = 0.05 e/A^3, Highest memory used = 5042 / 29910 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.8994 0.3962 0.5280 1.00000 0.05 0.21 0.61 H10B 1.00 C10 1.20 H10A 1.80 H10C Q2 1 0.7882 0.1297 0.4643 1.00000 0.05 0.19 0.98 O2 1.43 H1 1.87 H12A 1.93 C32 Q3 1 0.3014 0.0126 0.0029 1.00000 0.05 0.19 0.68 H36A 1.40 C36 1.93 O3 2.15 H36B Q4 1 0.8017 -0.0439 0.4206 1.00000 0.05 0.18 0.70 N5 0.72 C31 1.75 C32 1.87 C30 Q5 1 1.0635 0.2647 0.6937 1.00000 0.05 0.18 0.53 H11A 1.09 C11 1.36 H11C 1.71 H11B Q6 1 1.1367 0.2857 0.4341 1.00000 0.05 0.18 0.89 H9A 1.34 C9 1.34 H9C 2.13 H9B Q7 1 1.1813 0.3926 0.5270 1.00000 0.05 0.18 0.65 H9B 1.35 C9 1.65 H9C 2.15 H9A Q8 1 0.9384 0.2897 0.7439 1.00000 0.05 0.18 1.59 H11A 2.10 H25A 2.10 H12B 2.36 C6 Q9 1 1.0300 0.4262 0.5814 1.00000 0.05 0.18 0.33 H10C 0.97 C10 1.38 H10B 1.70 H10A Q10 1 0.7645 -0.2824 0.6050 1.00000 0.05 0.17 1.28 H18A 1.73 H9A 1.86 H28A 2.17 C18 Q11 1 1.0057 -0.0867 0.6951 1.00000 0.05 0.17 0.75 H25B 1.31 C25 1.45 H25C 1.91 H25A Q12 1 1.1417 0.2932 0.5228 1.00000 0.05 0.17 0.68 H9A 0.80 C9 1.44 C8 1.46 H9B Q13 1 0.8438 0.3224 0.3987 1.00000 0.05 0.17 0.85 O1 1.09 C7 1.90 N1 1.97 H5A Q14 1 0.7228 0.3799 0.3025 1.00000 0.05 0.17 0.97 H5A 1.89 C5 1.98 H35B 2.05 H36B Q15 1 0.8148 -0.0453 0.3470 1.00000 0.05 0.16 0.67 C31 0.77 C30 1.47 TITL i12371 in P2(1)/c CELL 0.71073 11.2204 19.4122 15.4640 90.000 99.074 90.000 ZERR 4.00 0.0005 0.0008 0.0006 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 144 180 20 12 TEMP -173 SIZE 0.16 0.18 0.20 L.S. 20 BOND FMAP 2 PLAN 20 OMIT 0 1 1 ACTA 50 CONF WPDB HTAB N1 O2 WGHT 0.0480 0.0000 FVAR 0.12078 N1 3 0.823908 0.225314 0.387457 11.00000 0.03041 0.02320 = 0.02288 0.00351 -0.00129 0.00102 H1 2 0.827617 0.182401 0.411512 11.00000 -1.20000 N2 3 0.947187 0.268140 0.512195 11.00000 0.03238 0.02330 = 0.02068 0.00023 0.00213 -0.00214 N3 3 0.900651 0.097920 0.620615 11.00000 0.02447 0.02363 = 0.01867 0.00102 0.00319 0.00402 N4 3 0.800593 0.005996 0.642785 11.00000 0.02658 0.02622 = 0.02083 0.00031 0.00413 0.00237 N5 3 0.806661 -0.033023 0.464052 11.00000 0.02955 0.02436 = 0.02108 -0.00060 0.00372 0.00051 O1 4 0.913069 0.330447 0.385198 11.00000 0.05532 0.04405 = 0.02915 0.01165 -0.00629 -0.01977 O2 4 0.802191 0.085952 0.435643 11.00000 0.05018 0.02567 = 0.02246 0.00209 0.00153 0.00352 O3 4 0.288403 0.026110 0.124515 11.00000 0.03479 0.06123 = 0.04440 0.00703 0.00951 -0.00599 C1 1 0.739121 0.166547 0.255532 11.00000 0.03630 0.03378 = 0.03007 0.00469 0.00108 -0.00448 AFIX 43 H1A 2 0.774516 0.125191 0.280457 11.00000 -1.20000 AFIX 0 C2 1 0.668324 0.165300 0.173652 11.00000 0.05381 0.04499 = 0.02824 0.00400 -0.00391 -0.02191 AFIX 43 H2A 2 0.655687 0.123002 0.142665 11.00000 -1.20000 AFIX 0 C3 1 0.615928 0.224869 0.136593 11.00000 0.04414 0.06441 = 0.02897 0.01723 -0.01079 -0.02346 AFIX 43 H3A 2 0.566859 0.223769 0.080619 11.00000 -1.20000 AFIX 0 C4 1 0.635745 0.285745 0.181792 11.00000 0.03036 0.04601 = 0.03800 0.02028 -0.00148 -0.00366 AFIX 43 H4A 2 0.600056 0.326971 0.156685 11.00000 -1.20000 AFIX 0 C5 1 0.706906 0.287885 0.263325 11.00000 0.02728 0.03709 = 0.03151 0.00561 0.00529 0.00087 AFIX 43 H5A 2 0.720548 0.330481 0.293508 11.00000 -1.20000 AFIX 0 C6 1 0.758411 0.227917 0.301116 11.00000 0.02177 0.03195 = 0.02219 0.00347 0.00208 -0.00174 C7 1 0.895300 0.277827 0.425849 11.00000 0.03106 0.02726 = 0.02605 0.00230 0.00483 0.00177 C8 1 1.037031 0.320116 0.555287 11.00000 0.03367 0.02786 = 0.02804 -0.00444 -0.00096 -0.00334 C9 1 1.136630 0.330440 0.500054 11.00000 0.04727 0.11012 = 0.04639 -0.02583 0.01347 -0.03836 AFIX 137 H9A 2 1.172249 0.285760 0.489331 11.00000 -1.50000 H9B 2 1.199079 0.360615 0.531267 11.00000 -1.50000 H9C 2 1.102647 0.351588 0.444026 11.00000 -1.50000 AFIX 0 C10 1 0.975213 0.387677 0.569549 11.00000 0.06237 0.03040 = 0.06859 -0.01317 -0.01773 0.00551 AFIX 137 H10A 2 0.909406 0.379292 0.603033 11.00000 -1.50000 H10B 2 0.942477 0.408002 0.512746 11.00000 -1.50000 H10C 2 1.033792 0.419413 0.602087 11.00000 -1.50000 AFIX 0 C11 1 1.099641 0.294021 0.643703 11.00000 0.06394 0.03815 = 0.03612 0.00037 -0.01565 -0.01278 AFIX 137 H11A 2 1.039670 0.286924 0.682562 11.00000 -1.50000 H11B 2 1.159286 0.328017 0.669727 11.00000 -1.50000 H11C 2 1.140279 0.250320 0.635749 11.00000 -1.50000 AFIX 0 C12 1 0.892912 0.218212 0.565939 11.00000 0.02922 0.02564 = 0.02070 -0.00116 0.00471 0.00186 AFIX 23 H12A 2 0.809949 0.207312 0.537009 11.00000 -1.20000 H12B 2 0.887497 0.239077 0.623607 11.00000 -1.20000 AFIX 0 C13 1 0.966474 0.151465 0.579665 11.00000 0.02547 0.02227 = 0.02367 0.00197 0.00401 0.00041 AFIX 23 H13A 2 0.983727 0.134619 0.522492 11.00000 -1.20000 H13B 2 1.044482 0.160876 0.617487 11.00000 -1.20000 AFIX 0 C14 1 0.839872 0.044183 0.580065 11.00000 0.02466 0.02006 = 0.02094 0.00086 0.00482 0.00396 C15 1 0.900151 0.093465 0.709637 11.00000 0.02832 0.03030 = 0.02031 -0.00172 0.00065 0.00360 AFIX 43 H15A 2 0.936993 0.124752 0.753028 11.00000 -1.20000 AFIX 0 C16 1 0.837657 0.036472 0.723316 11.00000 0.03023 0.03486 = 0.01880 -0.00134 0.00412 0.00699 AFIX 43 H16A 2 0.821855 0.020127 0.778295 11.00000 -1.20000 AFIX 0 C17 1 0.784938 -0.119668 0.638564 11.00000 0.02309 0.02625 = 0.01986 0.00238 0.00675 0.00202 C18 1 0.712515 -0.177611 0.629957 11.00000 0.03053 0.02456 = 0.02266 0.00433 0.00475 0.00463 AFIX 43 H18A 2 0.749563 -0.221745 0.634433 11.00000 -1.20000 AFIX 0 C19 1 0.586865 -0.173486 0.614919 11.00000 0.02724 0.03657 = 0.01688 0.00457 0.00277 -0.00350 C20 1 0.533749 -0.108380 0.609517 11.00000 0.02091 0.04298 = 0.02709 0.00431 0.00456 0.00414 AFIX 43 H20A 2 0.448215 -0.104992 0.599680 11.00000 -1.20000 AFIX 0 C21 1 0.601735 -0.048414 0.618039 11.00000 0.02771 0.03204 = 0.02519 0.00050 0.00414 0.00319 C22 1 0.727489 -0.055864 0.631566 11.00000 0.02602 0.02805 = 0.01796 0.00038 0.00689 -0.00037 C23 1 0.510821 -0.237523 0.606727 11.00000 0.02961 0.04426 = 0.03273 0.00700 0.00040 -0.00609 AFIX 137 H23A 2 0.431949 -0.227470 0.571947 11.00000 -1.50000 H23B 2 0.499757 -0.253270 0.665148 11.00000 -1.50000 H23C 2 0.551132 -0.273618 0.577741 11.00000 -1.50000 AFIX 0 C24 1 0.543405 0.021350 0.612511 11.00000 0.03360 0.03762 = 0.04862 -0.00133 0.00431 0.01096 AFIX 137 H24A 2 0.455697 0.016158 0.597533 11.00000 -1.50000 H24B 2 0.573509 0.048706 0.567257 11.00000 -1.50000 H24C 2 0.562917 0.044745 0.669134 11.00000 -1.50000 AFIX 0 C25 1 0.920195 -0.124411 0.650963 11.00000 0.02379 0.02859 = 0.03516 0.00211 0.00840 0.00160 AFIX 137 H25A 2 0.944245 -0.172678 0.646788 11.00000 -1.50000 H25B 2 0.954096 -0.106216 0.708736 11.00000 -1.50000 H25C 2 0.950480 -0.097433 0.605456 11.00000 -1.50000 AFIX 0 C26 1 0.714547 -0.116517 0.361412 11.00000 0.02549 0.02835 = 0.03477 0.00037 0.00655 0.00343 AFIX 43 H26A 2 0.684375 -0.138313 0.408536 11.00000 -1.20000 AFIX 0 C27 1 0.691716 -0.145473 0.278671 11.00000 0.02978 0.03361 = 0.03827 -0.01028 0.00025 0.00180 AFIX 43 H27A 2 0.644874 -0.186337 0.269283 11.00000 -1.20000 AFIX 0 C28 1 0.736634 -0.115291 0.209817 11.00000 0.03345 0.04490 = 0.02975 -0.01436 0.00016 0.00306 AFIX 43 H28A 2 0.721620 -0.135468 0.153174 11.00000 -1.20000 AFIX 0 C29 1 0.803622 -0.055507 0.223783 11.00000 0.03135 0.04182 = 0.02453 -0.00196 0.00431 0.00366 AFIX 43 H29A 2 0.834923 -0.034770 0.176440 11.00000 -1.20000 AFIX 0 C30 1 0.825810 -0.025306 0.306237 11.00000 0.02730 0.02989 = 0.02646 -0.00358 0.00315 0.00394 AFIX 43 H30A 2 0.871319 0.016087 0.314725 11.00000 -1.20000 AFIX 0 C31 1 0.781368 -0.055641 0.376788 11.00000 0.02160 0.02269 = 0.02370 -0.00045 0.00011 0.00677 C32 1 0.814986 0.032059 0.482749 11.00000 0.02272 0.02564 = 0.02221 0.00211 0.00456 0.00085 C33 1 0.401800 0.060617 0.137081 11.00000 0.03680 0.05012 = 0.05557 0.01247 0.00690 -0.00128 AFIX 23 H33A 2 0.413706 0.086043 0.193280 11.00000 -1.20000 H33B 2 0.405727 0.093805 0.089002 11.00000 -1.20000 AFIX 0 C34 1 0.498207 0.005271 0.137743 11.00000 0.04251 0.04734 = 0.07341 0.00818 0.01001 -0.00071 AFIX 23 H34A 2 0.555405 0.017630 0.097616 11.00000 -1.20000 H34B 2 0.543841 -0.000960 0.197447 11.00000 -1.20000 AFIX 0 C35 1 0.428977 -0.059774 0.106921 11.00000 0.04854 0.05009 = 0.08841 0.00575 0.01485 -0.00301 AFIX 23 H35A 2 0.464635 -0.082784 0.059900 11.00000 -1.20000 H35B 2 0.428124 -0.092508 0.155912 11.00000 -1.20000 AFIX 0 C36 1 0.303271 -0.033625 0.073018 11.00000 0.04858 0.06988 = 0.04248 -0.00035 0.00826 -0.01963 AFIX 23 H36A 2 0.295450 -0.021502 0.010192 11.00000 -1.20000 H36B 2 0.242061 -0.068964 0.080405 11.00000 -1.20000 HKLF 4 REM i12371 in P2(1)/c REM R1 = 0.0564 for 3841 Fo > 4sig(Fo) and 0.1281 for all 7310 data REM 406 parameters refined using 0 restraints END REM Highest difference peak 0.212, deepest hole -0.238, 1-sigma level 0.051 Q1 1 0.8993 0.3962 0.5275 11.00000 0.05 0.21 Q2 1 0.3019 0.0126 0.0028 11.00000 0.05 0.19 Q3 1 0.7875 0.1300 0.4648 11.00000 0.05 0.19 Q4 1 1.1365 0.2857 0.4345 11.00000 0.05 0.18 Q5 1 1.1809 0.3922 0.5272 11.00000 0.05 0.18 Q6 1 1.0304 0.4283 0.5806 11.00000 0.05 0.18 Q7 1 1.0632 0.2646 0.6941 11.00000 0.05 0.18 Q8 1 0.9387 0.2900 0.7435 11.00000 0.05 0.18 Q9 1 0.8449 0.3231 0.3963 11.00000 0.05 0.17 Q10 1 1.1406 0.2934 0.5227 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