+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 04src0333 started at 16:38:39 on 19-May-2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04src0333 in P2(1)/c CELL 0.71073 14.6680 19.6280 25.4610 90.000 93.882 90.000 ZERR 4.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O CL FE UNIT 192 236 96 142 24 16 V = 7313.49 F(000) = 4020.0 Mu = 1.11 mm-1 Cell Wt = 7905.17 Rho = 1.795 MERG 2 OMIT -3.00 55.00 OMIT 0 0 4 OMIT -3 3 2 OMIT -2 0 2 SHEL 7 0.77 DELU 0.005 O111 > O206 SIMU 0.02 O111 > O206 ISOR 0.03 O206 FMAP 2 PLAN 10 SIZE 0.08 0.12 0.28 ACTA BOND $H WGHT 0.05580 46.09730 L.S. 25 TEMP -153.00 FVAR 0.18765 0.80601 FE1 6 1.006702 0.251267 0.900873 11.00000 0.01950 0.02700 = 0.02360 -0.00109 -0.00541 -0.00215 FE2 6 0.838883 0.125854 0.842441 11.00000 0.01980 0.02187 = 0.01903 0.00078 -0.00352 -0.00135 FE3 6 0.818839 0.368943 0.921264 11.00000 0.02130 0.02549 = 0.02515 -0.00125 -0.00347 -0.00340 FE4 6 0.658334 0.224575 0.892935 11.00000 0.01749 0.02287 = 0.01889 0.00125 -0.00393 -0.00166 O1 4 1.053673 0.343411 0.919802 11.00000 0.02744 0.03053 = 0.04249 -0.00741 -0.00291 -0.00622 O2 4 0.939755 0.068160 0.805610 11.00000 0.02794 0.02693 = 0.02583 0.00060 -0.00025 0.00135 O3 4 0.928798 0.409222 0.951572 11.00000 0.02762 0.03452 = 0.07621 -0.02110 -0.01193 -0.00326 O4 4 0.539000 0.272192 0.919449 11.00000 0.02288 0.03512 = 0.02919 0.00054 -0.00073 0.00263 O11 4 0.884309 0.286318 0.904025 11.00000 0.02228 0.02494 = 0.02807 -0.00218 -0.00218 0.00070 O12 4 0.763334 0.186006 0.872759 11.00000 0.01757 0.02190 = 0.02597 0.00038 -0.00451 -0.00075 MOLE 1 C1 1 1.220423 0.251984 0.908029 11.00000 0.02552 0.04445 = 0.03453 -0.00300 -0.01135 -0.00119 AFIX 43 H1 2 1.217245 0.251115 0.945166 11.00000 -1.20000 AFIX 0 C2 1 1.303920 0.265529 0.887071 11.00000 0.01813 0.05881 = 0.05173 -0.00860 -0.00727 0.00602 AFIX 43 H2 2 1.357218 0.272866 0.909686 11.00000 -1.20000 AFIX 0 C3 1 1.308300 0.268137 0.833800 11.00000 0.02017 0.04344 = 0.04738 -0.00600 -0.00099 0.00250 AFIX 43 H3 2 1.364136 0.279797 0.819202 11.00000 -1.20000 AFIX 0 C4 1 1.231602 0.253843 0.800874 11.00000 0.02558 0.03259 = 0.03561 0.00213 0.00116 0.00358 AFIX 43 H4 2 1.234044 0.253976 0.763684 11.00000 -1.20000 AFIX 0 C5 1 1.150921 0.239296 0.824298 11.00000 0.02442 0.02151 = 0.02949 0.00586 -0.00596 0.00204 C6 1 1.063747 0.222381 0.794701 11.00000 0.02149 0.02111 = 0.02769 0.00722 0.00014 -0.00135 C7 1 0.863725 0.238010 0.761215 11.00000 0.02276 0.02403 = 0.02300 -0.00111 -0.00512 0.00008 C8 1 0.782348 0.200140 0.739098 11.00000 0.02494 0.02355 = 0.02462 0.00312 -0.00526 0.00030 C9 1 0.728955 0.219735 0.694661 11.00000 0.03263 0.02722 = 0.02748 0.00349 -0.00707 -0.00365 AFIX 43 H9 2 0.740545 0.261190 0.677044 11.00000 -1.20000 AFIX 0 C10 1 0.658056 0.177101 0.676605 11.00000 0.03348 0.03437 = 0.02860 0.00083 -0.01422 0.00056 AFIX 43 H10 2 0.620066 0.189249 0.646354 11.00000 -1.20000 AFIX 0 C11 1 0.643006 0.116934 0.702830 11.00000 0.03151 0.03079 = 0.03132 -0.00110 -0.01193 -0.00526 AFIX 43 H11 2 0.595765 0.086623 0.690552 11.00000 -1.20000 AFIX 0 C12 1 0.698824 0.101908 0.747667 11.00000 0.02427 0.02693 = 0.02526 -0.00336 -0.00225 -0.00047 C13 1 0.689704 0.040036 0.780171 11.00000 0.02351 0.02288 = 0.02341 -0.00317 -0.00209 -0.00235 C14 1 0.633492 -0.014761 0.766918 11.00000 0.03300 0.03777 = 0.03020 -0.00368 -0.00518 -0.01192 AFIX 43 H14 2 0.593664 -0.013932 0.735907 11.00000 -1.20000 AFIX 0 C15 1 0.636671 -0.070346 0.799662 11.00000 0.03893 0.03269 = 0.03865 -0.00203 -0.00159 -0.01531 AFIX 43 H15 2 0.600960 -0.109457 0.790409 11.00000 -1.20000 AFIX 0 C16 1 0.691361 -0.069845 0.845931 11.00000 0.03845 0.02722 = 0.02801 0.00058 0.00476 -0.00444 AFIX 43 H16 2 0.692987 -0.107751 0.869177 11.00000 -1.20000 AFIX 0 C17 1 0.743485 -0.012790 0.857398 11.00000 0.02269 0.02859 = 0.02393 -0.00110 0.00046 -0.00016 C18 1 0.804474 -0.002763 0.905475 11.00000 0.02229 0.02439 = 0.02644 0.00055 0.00349 0.00262 C19 1 0.948018 0.124181 0.945573 11.00000 0.01911 0.02865 = 0.02582 -0.00020 -0.00170 0.00815 C20 1 0.996486 0.157103 0.990976 11.00000 0.01982 0.03707 = 0.02240 -0.00279 -0.00207 0.00077 C21 1 1.000304 0.130716 1.041636 11.00000 0.02895 0.04705 = 0.02623 0.00615 -0.00482 -0.00069 AFIX 43 H21 2 0.975451 0.087051 1.048084 11.00000 -1.20000 AFIX 0 C22 1 1.040316 0.168338 1.082252 11.00000 0.03739 0.05796 = 0.02074 0.00305 -0.00478 0.00808 AFIX 43 H22 2 1.044518 0.150828 1.117116 11.00000 -1.20000 AFIX 0 C23 1 1.074543 0.232288 1.071702 11.00000 0.03674 0.06331 = 0.02653 -0.01186 -0.01121 -0.00607 AFIX 43 H23 2 1.100705 0.259955 1.099390 11.00000 -1.20000 AFIX 0 C24 1 1.070063 0.255184 1.020393 11.00000 0.03124 0.04501 = 0.03053 -0.00706 -0.00798 -0.00210 AFIX 43 H24 2 1.095316 0.298453 1.013080 11.00000 -1.20000 AFIX 0 N1 3 1.144456 0.240147 0.877017 11.00000 0.01916 0.03228 = 0.03069 0.00029 -0.00557 -0.00123 N2 3 1.064731 0.196384 0.747262 11.00000 0.02568 0.03606 = 0.02514 -0.00031 0.00010 -0.00258 AFIX 93 H2A 2 1.013139 0.184779 0.729914 11.00000 -1.20000 H2B 2 1.116983 0.190555 0.732796 11.00000 -1.20000 AFIX 0 N3 3 0.991330 0.233968 0.821142 11.00000 0.02102 0.02511 = 0.02424 0.00644 -0.00722 -0.00321 N4 3 0.907748 0.206561 0.800549 11.00000 0.01901 0.02598 = 0.02378 0.00070 -0.00660 -0.00336 N5 3 0.887608 0.296142 0.740601 11.00000 0.03039 0.02704 = 0.03070 0.00688 -0.01087 -0.00754 AFIX 93 H5A 2 0.937171 0.317341 0.753303 11.00000 -1.20000 H5B 2 0.854048 0.313892 0.714088 11.00000 -1.20000 AFIX 0 N6 3 0.766679 0.142842 0.765306 11.00000 0.02225 0.02273 = 0.01960 -0.00210 -0.00356 -0.00350 N7 3 0.743418 0.040952 0.824781 11.00000 0.02123 0.02667 = 0.02168 -0.00060 -0.00169 -0.00153 N8 3 0.808356 -0.048172 0.944279 11.00000 0.02966 0.02673 = 0.02719 0.00517 0.00166 -0.00176 AFIX 93 H8A 2 0.843445 -0.040604 0.973103 11.00000 -1.20000 H8B 2 0.775838 -0.085807 0.941150 11.00000 -1.20000 AFIX 0 N9 3 0.849343 0.054118 0.905978 11.00000 0.02287 0.02451 = 0.02132 0.00150 -0.00512 0.00020 N10 3 0.900999 0.069520 0.952592 11.00000 0.02625 0.02382 = 0.02208 0.00135 -0.00290 -0.00040 N11 3 0.951507 0.156125 0.899922 11.00000 0.00816 0.01339 = 0.00498 0.00052 -0.00588 0.00025 N12 3 1.031216 0.218406 0.980398 11.00000 0.02196 0.03832 = 0.02331 -0.00410 -0.00591 0.00075 MOLE 2 C31 1 0.762063 0.518688 0.950875 11.00000 0.05315 0.03176 = 0.03137 -0.00182 0.00257 -0.00301 AFIX 43 H31 2 0.790144 0.532799 0.920137 11.00000 -1.20000 AFIX 0 C32 1 0.734605 0.567950 0.985616 11.00000 0.05339 0.02436 = 0.04966 -0.00229 0.00140 -0.00258 AFIX 43 H32 2 0.741306 0.614943 0.977820 11.00000 -1.20000 AFIX 0 C33 1 0.697827 0.548218 1.031155 11.00000 0.06305 0.03788 = 0.03713 -0.01110 0.00782 0.01564 AFIX 43 H33 2 0.681310 0.581293 1.056044 11.00000 -1.20000 AFIX 0 C34 1 0.684858 0.479269 1.040660 11.00000 0.05478 0.03139 = 0.02929 -0.00101 0.00281 0.00887 AFIX 43 H34 2 0.658412 0.464097 1.071633 11.00000 -1.20000 AFIX 0 C35 1 0.711779 0.433676 1.003488 11.00000 0.03134 0.02829 = 0.02892 -0.00027 -0.00581 0.00729 C36 1 0.697549 0.359616 1.007751 11.00000 0.02865 0.02937 = 0.02387 0.00180 -0.00447 0.00375 C37 1 0.745999 0.208648 1.004568 11.00000 0.01748 0.02617 = 0.02091 -0.00085 -0.00034 -0.00113 C38 1 0.702713 0.140430 0.993398 11.00000 0.01804 0.02278 = 0.01778 0.00046 -0.00145 0.00015 C39 1 0.715051 0.083278 1.024121 11.00000 0.02237 0.02645 = 0.02001 -0.00091 -0.00016 0.00221 AFIX 43 H39 2 0.758024 0.083005 1.053763 11.00000 -1.20000 AFIX 0 C40 1 0.663367 0.026059 1.010866 11.00000 0.03100 0.02661 = 0.02104 0.00489 -0.00027 0.00006 AFIX 43 H40 2 0.669437 -0.013711 1.032081 11.00000 -1.20000 AFIX 0 C41 1 0.603203 0.026710 0.966998 11.00000 0.02480 0.02554 = 0.02393 -0.00019 0.00300 -0.00413 AFIX 43 H41 2 0.566250 -0.011860 0.958010 11.00000 -1.20000 AFIX 0 C42 1 0.597827 0.085102 0.936197 11.00000 0.01643 0.02797 = 0.02219 -0.00119 -0.00111 -0.00146 C43 1 0.541319 0.092354 0.885967 11.00000 0.01993 0.02951 = 0.02248 -0.00060 -0.00023 0.00059 C44 1 0.475784 0.046426 0.867255 11.00000 0.03151 0.02901 = 0.02684 0.00283 -0.00521 -0.00734 AFIX 43 H44 2 0.463742 0.006339 0.886514 11.00000 -1.20000 AFIX 0 C45 1 0.428390 0.060105 0.820093 11.00000 0.02802 0.03695 = 0.04057 -0.00353 -0.00813 -0.01020 AFIX 43 H45 2 0.382945 0.029136 0.806493 11.00000 -1.20000 AFIX 0 C46 1 0.446183 0.118669 0.792107 11.00000 0.02410 0.03896 = 0.02684 -0.00149 -0.00993 -0.00473 AFIX 43 H46 2 0.413995 0.128338 0.759318 11.00000 -1.20000 AFIX 0 C47 1 0.512621 0.162631 0.813667 11.00000 0.01881 0.02780 = 0.02555 0.00042 -0.00609 0.00038 C48 1 0.541972 0.226535 0.789373 11.00000 0.01781 0.03068 = 0.02294 -0.00147 -0.00551 0.00021 C49 1 0.696405 0.345754 0.827855 11.00000 0.02328 0.02342 = 0.02235 -0.00022 0.00013 0.00476 C50 1 0.752473 0.403759 0.812210 11.00000 0.02840 0.02237 = 0.02447 -0.00257 0.00341 0.00075 C51 1 0.740658 0.435778 0.763661 11.00000 0.03336 0.03347 = 0.02993 0.00335 0.00179 0.00059 AFIX 43 H51 2 0.692865 0.422576 0.738688 11.00000 -1.20000 AFIX 0 C52 1 0.800343 0.487339 0.752722 11.00000 0.04576 0.02767 = 0.03406 0.00446 0.00959 -0.00204 AFIX 43 H52 2 0.793169 0.510853 0.720091 11.00000 -1.20000 AFIX 0 C53 1 0.870279 0.504806 0.788974 11.00000 0.04325 0.03139 = 0.04760 -0.00023 0.01630 -0.00858 AFIX 43 H53 2 0.913003 0.539181 0.781318 11.00000 -1.20000 AFIX 0 C54 1 0.876951 0.471136 0.836861 11.00000 0.03411 0.02827 = 0.04136 -0.00380 0.00265 -0.00637 AFIX 43 H54 2 0.924577 0.483538 0.862201 11.00000 -1.20000 AFIX 0 N31 3 0.750357 0.452000 0.959174 11.00000 0.02896 0.02758 = 0.02909 -0.00190 -0.00359 -0.00456 N32 3 0.633734 0.336252 1.036886 11.00000 0.04293 0.02921 = 0.03222 0.00394 0.00907 0.00745 AFIX 93 H32A 2 0.623378 0.292162 1.038456 11.00000 -1.20000 H32B 2 0.601404 0.364714 1.054804 11.00000 -1.20000 AFIX 0 N33 3 0.749889 0.322191 0.979421 11.00000 0.02461 0.02410 = 0.02166 0.00032 -0.00640 -0.00047 N34 3 0.720196 0.254857 0.970278 11.00000 0.02224 0.02262 = 0.01958 -0.00034 -0.00578 -0.00327 N35 3 0.802128 0.217694 1.046960 11.00000 0.02498 0.02638 = 0.02382 0.00248 -0.00524 -0.00187 AFIX 93 H35A 2 0.825679 0.258185 1.053960 11.00000 -1.20000 H35B 2 0.815874 0.183214 1.068126 11.00000 -1.20000 AFIX 0 N36 3 0.645617 0.141134 0.949645 11.00000 0.01901 0.02575 = 0.02129 -0.00157 -0.00082 0.00021 N37 3 0.559319 0.148891 0.859949 11.00000 0.01989 0.02514 = 0.01953 0.00126 -0.00437 -0.00285 N38 3 0.502644 0.249144 0.744208 11.00000 0.03107 0.03431 = 0.02741 0.00346 -0.01143 -0.00301 AFIX 93 H38A 2 0.520609 0.287832 0.730822 11.00000 -1.20000 H38B 2 0.458607 0.225444 0.727655 11.00000 -1.20000 AFIX 0 N39 3 0.607613 0.257784 0.816880 11.00000 0.02042 0.02721 = 0.02400 0.00295 -0.00169 -0.00257 N40 3 0.643176 0.315208 0.793561 11.00000 0.02225 0.02680 = 0.02663 0.00300 -0.00400 -0.00068 N41 3 0.708721 0.327219 0.877803 11.00000 0.01122 0.00940 = 0.00948 0.00171 -0.00354 -0.00199 N42 3 0.818567 0.421508 0.848904 11.00000 0.02578 0.02400 = 0.02953 -0.00441 0.00163 -0.00656 MOLE 3 O111 4 0.158724 0.085672 0.936413 11.00000 0.05377 0.05163 = 0.02514 -0.00936 -0.00348 0.00529 O112 4 0.245368 0.022773 0.879016 11.00000 0.02805 0.06431 = 0.02832 0.00636 -0.00055 0.01411 O113 4 0.096789 -0.009799 0.892385 11.00000 0.05118 0.04316 = 0.05920 -0.00026 0.01027 -0.01520 O114 4 0.122466 0.089218 0.845162 11.00000 0.04534 0.03614 = 0.02767 0.00337 -0.00438 0.01269 CL11 5 0.156981 0.047721 0.888670 11.00000 0.02799 0.02783 = 0.02285 0.00040 -0.00284 0.00388 MOLE 4 SAME O111 > CL11 O121 4 0.493779 0.884183 0.928538 11.00000 0.03578 0.03644 = 0.03503 -0.00891 -0.00804 -0.00449 O122 4 0.505775 0.814332 0.855971 11.00000 0.04651 0.06610 = 0.05367 -0.02776 0.02097 -0.01456 O123 4 0.384807 0.798515 0.909909 11.00000 0.03580 0.03220 = 0.03340 -0.00145 0.00495 -0.00699 O124 4 0.387143 0.894260 0.856779 11.00000 0.05296 0.04728 = 0.05502 0.01800 -0.02194 -0.01577 CL12 5 0.443515 0.847007 0.887586 11.00000 0.03021 0.03286 = 0.02578 -0.00360 0.00061 -0.00916 MOLE 5 PART 1 SAME O111 > CL11 O131 4 0.075199 0.685627 0.843042 21.00000 0.07828 0.07060 = 0.05094 0.00757 -0.02668 0.00525 O132 4 0.119064 0.644967 0.925562 21.00000 0.09034 0.04917 = 0.06804 0.00685 -0.05476 -0.01920 O133 4 0.145358 0.578865 0.853741 21.00000 0.16741 0.07813 = 0.12689 -0.01447 0.00125 0.04255 O134 4 -0.005139 0.597127 0.878752 21.00000 0.08512 0.09427 = 0.15665 0.02783 -0.06527 -0.05433 CL13 5 0.083044 0.624469 0.875182 21.00000 0.06145 0.04717 = 0.06537 -0.00643 -0.03422 -0.00971 PART 2 SAME O111 > CL11 O331 4 0.001777 0.608987 0.906285 -21.00000 0.08976 0.06656 = 0.11721 -0.03203 -0.01023 -0.04244 O332 4 0.098925 0.695731 0.883111 -21.00000 0.06899 0.05655 = 0.06845 -0.02710 -0.00121 -0.01540 O333 4 0.061857 0.610536 0.822730 -21.00000 0.08570 0.06633 = 0.07645 -0.02941 -0.05559 0.00191 O334 4 0.156558 0.586342 0.894521 -21.00000 0.08934 0.07906 = 0.09077 0.00485 -0.05201 0.00376 CL33 5 0.078550 0.625688 0.877666 -21.00000 0.07243 0.04975 = 0.07284 -0.03850 -0.01502 0.00887 MOLE 6 PART 0 SAME O111 > CL11 O141 4 0.853886 0.953501 0.752096 11.00000 0.07809 0.06306 = 0.06323 0.00013 0.00396 0.04874 O142 4 0.984226 0.920959 0.803772 11.00000 0.07865 0.04777 = 0.04165 -0.00180 -0.01981 -0.01978 O143 4 0.946784 0.867887 0.723192 11.00000 0.04027 0.03807 = 0.03837 -0.00555 -0.00201 0.01313 O144 4 0.859402 0.846595 0.795280 11.00000 0.05386 0.05915 = 0.04554 -0.00697 0.00326 -0.00893 CL14 5 0.909842 0.896797 0.768980 11.00000 0.04396 0.02926 = 0.03776 -0.00644 -0.00475 0.00810 MOLE 7 SAME O111 > CL11 O151 4 0.616892 0.658045 0.832673 11.00000 0.04321 0.06902 = 0.04125 -0.00775 -0.01301 -0.01472 O152 4 0.772243 0.657779 0.816006 11.00000 0.07511 0.04989 = 0.14529 0.01788 0.05598 0.01212 O153 4 0.696819 0.759024 0.824578 11.00000 0.07329 0.04955 = 0.10613 0.01433 0.03381 0.00958 O154 4 0.724934 0.692171 0.897807 11.00000 0.07336 0.17854 = 0.04649 0.02619 -0.03303 -0.05956 CL15 5 0.704312 0.689932 0.842782 11.00000 0.03102 0.05500 = 0.03592 0.00639 -0.00643 -0.00382 MOLE 8 SAME O111 > CL11 O161 4 0.488182 0.378164 0.856970 11.00000 0.06014 0.03853 = 0.09166 0.00874 0.00052 0.00927 O162 4 0.567903 0.476754 0.840022 11.00000 0.12281 0.06964 = 0.14907 -0.00155 0.08639 -0.02476 O163 4 0.530547 0.453952 0.924718 11.00000 0.06709 0.10494 = 0.07535 -0.00711 -0.01876 0.01738 O164 4 0.417145 0.482009 0.861164 11.00000 0.08937 0.07760 = 0.03752 0.00121 0.00471 0.05299 CL16 5 0.501586 0.448210 0.870720 11.00000 0.05433 0.04126 = 0.06177 0.01329 0.01821 0.01358 MOLE 9 O201 4 0.814857 0.131381 1.144465 11.00000 0.04515 0.02821 = 0.02555 -0.00110 -0.00894 -0.00350 O202 4 0.530629 0.608843 0.925276 11.00000 0.04280 0.07241 = 0.06814 -0.01023 0.01577 -0.00071 O203 4 0.568283 0.718136 0.998426 11.00000 0.05908 0.10238 = 0.04009 -0.01393 0.01402 -0.02130 O204 4 0.681554 0.822817 0.950936 11.00000 0.08135 0.05227 = 0.05271 0.01277 0.00794 -0.01623 O205 4 0.841811 0.930068 0.631497 11.00000 0.06057 0.05849 = 0.05007 -0.00353 -0.00315 0.01509 O206 4 0.963141 0.482320 1.029573 10.50000 0.24948 0.13602 = 0.17124 0.00366 0.01257 -0.10965 HKLF 4 Covalent radii and connectivity table for 04src0333 in P2(1)/c C 0.770 H 0.320 N 0.700 O 0.660 CL 0.990 FE 1.240 Fe1 - O11 O1 N11 N3 N12 N1 Fe2 - O12 O2 N9 N6 N4 N7 N11 Fe3 - O3 O11 N33 N41 N42 N31 Fe4 - O12 N39 O4 N41 N34 N36 N37 O1 - Fe1 O2 - Fe2 O3 - Fe3 O4 - Fe4 O11 - Fe1 Fe3 O12 - Fe4 Fe2 C1 - N1 C2 C2 - C3 C1 C3 - C2 C4 C4 - C3 C5 C5 - N1 C4 C6 C6 - N2 N3 C5 C7 - N4 N5 C8 C8 - N6 C9 C7 C9 - C8 C10 C10 - C11 C9 C11 - C10 C12 C12 - N6 C11 C13 C13 - N7 C14 C12 C14 - C15 C13 C15 - C14 C16 C16 - C17 C15 C17 - N7 C16 C18 C18 - N9 N8 C17 C19 - N10 N11 C20 C20 - N12 C21 C19 C21 - C22 C20 C22 - C21 C23 C23 - C24 C22 C24 - N12 C23 N1 - C1 C5 Fe1 N2 - C6 N3 - C6 N4 Fe1 N4 - C7 N3 Fe2 N5 - C7 N6 - C12 C8 Fe2 N7 - C13 C17 Fe2 N8 - C18 N9 - C18 N10 Fe2 N10 - C19 N9 N11 - C19 Fe1 Fe2 N12 - C20 C24 Fe1 C31 - N31 C32 C32 - C33 C31 C33 - C32 C34 C34 - C35 C33 C35 - N31 C34 C36 C36 - N33 N32 C35 C37 - N34 N35 C38 C38 - N36 C39 C37 C39 - C38 C40 C40 - C41 C39 C41 - C40 C42 C42 - N36 C41 C43 C43 - N37 C44 C42 C44 - C45 C43 C45 - C44 C46 C46 - C45 C47 C47 - N37 C46 C48 C48 - N39 N38 C47 C49 - N40 N41 C50 C50 - N42 C51 C49 C51 - C52 C50 C52 - C53 C51 C53 - C52 C54 C54 - N42 C53 N31 - C31 C35 Fe3 N32 - C36 N33 - C36 N34 Fe3 N34 - C37 N33 Fe4 N35 - C37 N36 - C42 C38 Fe4 N37 - C43 C47 Fe4 N38 - C48 N39 - C48 N40 Fe4 N40 - C49 N39 N41 - C49 Fe3 Fe4 N42 - C50 C54 Fe3 O111 - Cl11 O112 - Cl11 O113 - Cl11 O114 - Cl11 Cl11 - O112 O111 O114 O113 O121 - Cl12 O122 - Cl12 O123 - Cl12 O124 - Cl12 Cl12 - O122 O123 O121 O124 O131_a - Cl13_a O132_a - Cl13_a O133_a - Cl13_a O134_a - Cl13_a Cl13_a - O134_a O132_a O133_a O131_a O331_b - Cl33_b O332_b - Cl33_b O333_b - Cl33_b O334_b - Cl33_b Cl33_b - O332_b O331_b O334_b O333_b O141 - Cl14 O142 - Cl14 O143 - Cl14 O144 - Cl14 Cl14 - O144 O141 O143 O142 O151 - Cl15 O152 - Cl15 O153 - Cl15 O154 - Cl15 Cl15 - O152 O154 O151 O153 O161 - Cl16 O162 - Cl16 O163 - Cl16 O164 - Cl16 Cl16 - O162 O164 O163 O161 O201 - no bonds found O202 - no bonds found O203 - no bonds found O204 - no bonds found O205 - no bonds found O206 - no bonds found 102552 Reflections read, of which 2218 rejected -18 =< h =< 19, -25 =< k =< 24, -29 =< l =< 33, Max. 2-theta = 54.97 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 13 2 5 32.38 3.90 6 23.19 13 1 6 96.70 4.64 6 28.81 -11 18 7 24.12 10.66 2 56.00 -9 12 12 44.08 3.95 7 21.15 -10 5 14 63.03 9.63 2 63.92 2 11 14 23.69 2.22 7 19.95 4 2 16 14.98 4.37 2 61.27 0 4 23 22.71 2.88 7 19.43 -1 0 24 102.27 8.06 3 74.70 9 Inconsistent equivalents 16735 Unique reflections, of which 0 suppressed R(int) = 0.0626 R(sigma) = 0.0570 Friedel opposites merged Maximum memory for data reduction = 8427 / 167400 Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 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. ** Cell contents from UNIT instruction and atom list do not agree ** Unit-cell contents from UNIT instruction and atom list resp. C 192.00 192.00 H 236.00 160.00 N 96.00 96.00 O 142.00 142.00 CL 24.00 24.00 FE 16.00 16.00 Least-squares cycle 1 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 1 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 0.1235 0.0400 SIMU U22 O154 Cl15 0.1097 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.056 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 -0.062 OSF 2 0.80612 0.00792 0.014 FVAR 2 Mean shift/esd = 0.008 Maximum = -0.062 for OSF Max. shift = 0.001 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 2 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 2 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 0.1237 0.0400 SIMU U22 O154 Cl15 0.1099 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.056 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 -0.019 OSF 2 0.80618 0.00792 0.007 FVAR 2 Mean shift/esd = 0.003 Maximum = 0.028 for U22 O206 Max. shift = 0.001 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 3 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 3 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 0.1238 0.0400 SIMU U22 O154 Cl15 0.1103 0.0300 ISOR U12 O206 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. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.056 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.001 OSF 2 0.80620 0.00791 0.002 FVAR 2 Mean shift/esd = 0.001 Maximum = -0.021 for U12 O206 Max. shift = 0.001 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 4 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 4 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 0.1238 0.0400 SIMU U22 O154 Cl15 0.1106 0.0300 ISOR U12 O206 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. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.056 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.002 OSF 2 0.80620 0.00791 0.001 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.015 for U12 O206 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 5 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 5 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 0.1238 0.0400 SIMU U22 O154 Cl15 0.1108 0.0300 ISOR U12 O206 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. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.056 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.001 OSF 2 0.80621 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.012 for U12 O206 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 6 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 6 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1110 0.0300 ISOR U12 O206 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. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.056 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80621 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.009 for U12 O206 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 7 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 7 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1111 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.056 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80621 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.007 for U12 O206 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 8 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 8 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1112 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.001 OSF 2 0.80621 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.005 for U12 O206 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 9 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 9 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1113 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80621 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.004 for U12 O206 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 10 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 10 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1114 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.001 OSF 2 0.80621 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.003 for U12 O206 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 11 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 11 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1114 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80621 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.002 for U12 O206 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 12 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 12 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1114 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80621 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.002 for U12 O206 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 13 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 13 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80621 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.001 for U12 O206 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 14 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 14 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 -0.001 OSF 2 0.80622 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = -0.001 for U12 O206 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 15 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 15 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80622 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Fe1 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 16 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 16 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80622 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Fe1 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 17 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 17 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80622 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Fe1 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 18 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 18 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80622 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Fe1 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 19 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 19 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80622 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Fe1 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 20 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 20 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80622 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Fe1 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 21 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 21 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.001 OSF 2 0.80622 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Fe1 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 22 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 22 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 22 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 22 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80622 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Fe1 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Least-squares cycle 23 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 23 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 23 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 23 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80622 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Fe1 Max. shift = 0.000 A for N32 Max. dU = 0.000 for O206 Least-squares cycle 24 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 24 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 24 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 24 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80622 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Fe1 Max. shift = 0.000 A for O206 Max. dU = 0.000 for Cl33_b Least-squares cycle 25 Maximum vector length = 432 Memory required = 11243 / 1597057 wR2 = 0.1817 before cycle 25 for 16735 data and 1109 / 1109 parameters Disagreeable restraints before cycle 25 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 25 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18763 0.00027 0.000 OSF 2 0.80622 0.00791 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for x Fe1 Max. shift = 0.000 A for O206 Max. dU = 0.000 for O206 Largest correlation matrix elements -0.869 x Cl33_b / x Cl13_a 0.697 y Cl33_b / y O332_b -0.603 y O332_b / y Cl13_a -0.865 y Cl33_b / y Cl13_a 0.696 U22 Cl33_b / U22 O332_b 0.600 U13 O162 / U33 O162 -0.840 z Cl33_b / z Cl13_a 0.689 U33 Cl33_b / U33 O333_b 0.593 x O334_b / x O331_b -0.767 U22 Cl33_b / U22 Cl13_a -0.685 U11 Cl33_b / U11 Cl13_a 0.568 x Cl33_b / x O334_b -0.752 U23 Cl33_b / U23 Cl13_a -0.664 U33 Cl33_b / U33 Cl13_a 0.558 x Cl33_b / x O331_b -0.745 U12 Cl33_b / U12 Cl13_a 0.654 U13 O162 / U11 O162 0.553 U22 O334_b / U22 O332_b 0.724 z Cl33_b / z O333_b 0.631 U11 O334_b / U11 O331_b -0.541 U22 O332_b / U22 Cl13_a -0.723 U13 Cl33_b / U13 Cl13_a -0.616 z O333_b / z Cl13_a 0.535 U13 O152 / U11 O152 Idealized hydrogen atom generation before cycle 26 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 1.2173 0.2511 0.9452 43 0.950 0.000 C1 N1 C2 H2 1.3572 0.2729 0.9097 43 0.950 0.000 C2 C3 C1 H3 1.3641 0.2798 0.8192 43 0.950 0.000 C3 C2 C4 H4 1.2340 0.2540 0.7637 43 0.950 0.000 C4 C3 C5 H9 0.7405 0.2612 0.6770 43 0.950 0.000 C9 C8 C10 H10 0.6201 0.1892 0.6464 43 0.950 0.000 C10 C11 C9 H11 0.5958 0.0866 0.6905 43 0.950 0.000 C11 C10 C12 H14 0.5937 -0.0139 0.7359 43 0.950 0.000 C14 C15 C13 H15 0.6009 -0.1095 0.7904 43 0.950 0.000 C15 C14 C16 H16 0.6930 -0.1078 0.8692 43 0.950 0.000 C16 C17 C15 H21 0.9755 0.0870 1.0481 43 0.950 0.000 C21 C22 C20 H22 1.0445 0.1508 1.1171 43 0.950 0.000 C22 C21 C23 H23 1.1007 0.2600 1.0994 43 0.950 0.000 C23 C24 C22 H24 1.0953 0.2985 1.0131 43 0.950 0.000 C24 N12 C23 H2A 1.0131 0.1848 0.7299 93 0.880 0.000 N2 C6 N3 H2B 1.1170 0.1906 0.7328 93 0.880 0.000 N2 C6 N3 H5A 0.9372 0.3173 0.7533 93 0.880 0.000 N5 C7 N4 H5B 0.8540 0.3139 0.7141 93 0.880 0.000 N5 C7 N4 H8A 0.8434 -0.0406 0.9731 93 0.880 0.000 N8 C18 N9 H8B 0.7758 -0.0858 0.9411 93 0.880 0.000 N8 C18 N9 H31 0.7901 0.5328 0.9201 43 0.950 0.000 C31 N31 C32 H32 0.7413 0.6150 0.9778 43 0.950 0.000 C32 C33 C31 H33 0.6813 0.5813 1.0560 43 0.950 0.000 C33 C32 C34 H34 0.6584 0.4641 1.0716 43 0.950 0.000 C34 C35 C33 H39 0.7580 0.0830 1.0538 43 0.950 0.000 C39 C38 C40 H40 0.6694 -0.0137 1.0321 43 0.950 0.000 C40 C41 C39 H41 0.5663 -0.0119 0.9580 43 0.950 0.000 C41 C40 C42 H44 0.4637 0.0063 0.8865 43 0.950 0.000 C44 C45 C43 H45 0.3830 0.0291 0.8065 43 0.950 0.000 C45 C44 C46 H46 0.4140 0.1283 0.7593 43 0.950 0.000 C46 C45 C47 H51 0.6929 0.4226 0.7387 43 0.950 0.000 C51 C52 C50 H52 0.7932 0.5108 0.7201 43 0.950 0.000 C52 C53 C51 H53 0.9130 0.5392 0.7813 43 0.950 0.000 C53 C52 C54 H54 0.9246 0.4835 0.8622 43 0.950 0.000 C54 N42 C53 H32A 0.6234 0.2922 1.0385 93 0.880 0.000 N32 C36 N33 H32B 0.6014 0.3647 1.0548 93 0.880 0.000 N32 C36 N33 H35A 0.8257 0.2582 1.0540 93 0.880 0.000 N35 C37 N34 H35B 0.8159 0.1832 1.0681 93 0.880 0.000 N35 C37 N34 H38A 0.5206 0.2878 0.7308 93 0.880 0.000 N38 C48 N39 H38B 0.4586 0.2254 0.7277 93 0.880 0.000 N38 C48 N39 04src0333 in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Fe1 1.00670 0.25127 0.90087 1.00000 0.01950 0.02699 0.02358 -0.00109 -0.00541 -0.00216 0.02367 0.00125 0.00005 0.00004 0.00003 0.00000 0.00034 0.00039 0.00038 0.00031 0.00028 0.00030 0.00017 Fe2 0.83888 0.12585 0.84244 1.00000 0.01979 0.02187 0.01902 0.00078 -0.00353 -0.00135 0.02045 0.00121 0.00005 0.00004 0.00003 0.00000 0.00034 0.00036 0.00035 0.00029 0.00026 0.00028 0.00016 Fe3 0.81884 0.36894 0.92126 1.00000 0.02129 0.02549 0.02514 -0.00126 -0.00348 -0.00341 0.02420 0.00126 0.00005 0.00004 0.00003 0.00000 0.00036 0.00039 0.00039 0.00031 0.00029 0.00030 0.00017 Fe4 0.65833 0.22458 0.89293 1.00000 0.01748 0.02286 0.01888 0.00125 -0.00394 -0.00166 0.01998 0.00120 0.00005 0.00004 0.00003 0.00000 0.00032 0.00036 0.00035 0.00029 0.00026 0.00028 0.00016 O1 1.05367 0.34342 0.91980 1.00000 0.02743 0.03055 0.04245 -0.00739 -0.00296 -0.00621 0.03372 0.00645 0.00025 0.00020 0.00016 0.00000 0.00197 0.00210 0.00232 0.00181 0.00169 0.00167 0.00090 O2 0.93976 0.06816 0.80561 1.00000 0.02793 0.02690 0.02581 0.00061 -0.00023 0.00138 0.02697 0.00631 0.00024 0.00018 0.00014 0.00000 0.00189 0.00193 0.00191 0.00155 0.00149 0.00155 0.00079 O3 0.92879 0.40923 0.95157 1.00000 0.02763 0.03457 0.07615 -0.02111 -0.01197 -0.00326 0.04682 0.00691 0.00027 0.00022 0.00020 0.00000 0.00213 0.00236 0.00331 0.00228 0.00210 0.00183 0.00118 O4 0.53899 0.27219 0.91945 1.00000 0.02286 0.03509 0.02915 0.00055 -0.00076 0.00261 0.02915 0.00652 0.00024 0.00020 0.00014 0.00000 0.00179 0.00212 0.00198 0.00168 0.00149 0.00161 0.00082 O11 0.88430 0.28632 0.90403 1.00000 0.02227 0.02492 0.02804 -0.00215 -0.00220 0.00072 0.02526 0.00607 0.00023 0.00018 0.00014 0.00000 0.00174 0.00189 0.00191 0.00154 0.00144 0.00149 0.00077 O12 0.76333 0.18601 0.87276 1.00000 0.01756 0.02193 0.02591 0.00037 -0.00456 -0.00077 0.02207 0.00573 0.00022 0.00017 0.00013 0.00000 0.00162 0.00178 0.00184 0.00145 0.00136 0.00138 0.00073 C1 1.22043 0.25198 0.90803 1.00000 0.02547 0.04447 0.03453 -0.00304 -0.01137 -0.00121 0.03543 0.00984 0.00037 0.00032 0.00024 0.00000 0.00275 0.00350 0.00316 0.00272 0.00233 0.00254 0.00134 H1 1.21725 0.25111 0.94517 1.00000 0.04252 0.00000 0.00000 C2 1.30391 0.26553 0.88707 1.00000 0.01813 0.05873 0.05171 -0.00863 -0.00726 0.00597 0.04329 0.01120 0.00039 0.00036 0.00027 0.00000 0.00262 0.00425 0.00398 0.00329 0.00252 0.00271 0.00158 H2 1.35720 0.27286 0.90969 1.00000 0.05195 0.00000 0.00000 C3 1.30829 0.26814 0.83380 1.00000 0.02016 0.04348 0.04733 -0.00601 -0.00099 0.00247 0.03714 0.01044 0.00038 0.00032 0.00025 0.00000 0.00261 0.00356 0.00369 0.00288 0.00242 0.00247 0.00139 H3 1.36413 0.27980 0.81920 1.00000 0.04456 0.00000 0.00000 C4 1.23160 0.25384 0.80088 1.00000 0.02554 0.03260 0.03555 0.00211 0.00115 0.00356 0.03127 0.01022 0.00037 0.00029 0.00023 0.00000 0.00267 0.00302 0.00310 0.00250 0.00226 0.00232 0.00122 H4 1.23405 0.25397 0.76369 1.00000 0.03753 0.00000 0.00000 C5 1.15093 0.23930 0.82430 1.00000 0.02442 0.02149 0.02942 0.00585 -0.00600 0.00201 0.02546 0.00915 0.00035 0.00026 0.00021 0.00000 0.00254 0.00260 0.00282 0.00214 0.00210 0.00207 0.00111 C6 1.06374 0.22239 0.79470 1.00000 0.02146 0.02112 0.02769 0.00722 0.00012 -0.00136 0.02350 0.00908 0.00033 0.00026 0.00020 0.00000 0.00239 0.00250 0.00272 0.00213 0.00200 0.00204 0.00105 C7 0.86372 0.23801 0.76122 1.00000 0.02277 0.02401 0.02298 -0.00112 -0.00515 0.00005 0.02356 0.00866 0.00034 0.00026 0.00020 0.00000 0.00243 0.00263 0.00255 0.00208 0.00197 0.00206 0.00106 C8 0.78234 0.20014 0.73910 1.00000 0.02491 0.02354 0.02462 0.00311 -0.00527 0.00029 0.02467 0.00896 0.00035 0.00026 0.00020 0.00000 0.00252 0.00260 0.00263 0.00212 0.00204 0.00210 0.00108 C9 0.72895 0.21973 0.69466 1.00000 0.03260 0.02720 0.02744 0.00352 -0.00708 -0.00364 0.02949 0.00930 0.00037 0.00029 0.00021 0.00000 0.00284 0.00283 0.00281 0.00230 0.00224 0.00234 0.00118 H9 0.74054 0.26118 0.67704 1.00000 0.03539 0.00000 0.00000 C10 0.65805 0.17710 0.67661 1.00000 0.03350 0.03437 0.02859 0.00081 -0.01420 0.00056 0.03289 0.00955 0.00039 0.00030 0.00022 0.00000 0.00294 0.00311 0.00291 0.00246 0.00235 0.00250 0.00128 H10 0.62006 0.18925 0.64636 1.00000 0.03947 0.00000 0.00000 C11 0.64301 0.11693 0.70283 1.00000 0.03148 0.03079 0.03126 -0.00116 -0.01191 -0.00527 0.03181 0.00945 0.00038 0.00029 0.00022 0.00000 0.00288 0.00298 0.00298 0.00241 0.00232 0.00239 0.00125 H11 0.59577 0.08662 0.69055 1.00000 0.03817 0.00000 0.00000 C12 0.69882 0.10190 0.74767 1.00000 0.02425 0.02687 0.02526 -0.00335 -0.00225 -0.00047 0.02564 0.00895 0.00035 0.00027 0.00020 0.00000 0.00253 0.00271 0.00268 0.00219 0.00206 0.00216 0.00110 C13 0.68971 0.04004 0.78017 1.00000 0.02349 0.02289 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0.02209 0.00717 0.00027 0.00022 0.00016 0.00000 0.00198 0.00226 0.00212 0.00175 0.00161 0.00171 0.00088 N37 0.55932 0.14889 0.85995 1.00000 0.01985 0.02512 0.01956 0.00125 -0.00436 -0.00283 0.02177 0.00702 0.00027 0.00022 0.00016 0.00000 0.00199 0.00221 0.00208 0.00174 0.00160 0.00171 0.00088 N38 0.50264 0.24915 0.74421 1.00000 0.03105 0.03431 0.02734 0.00346 -0.01145 -0.00301 0.03151 0.00806 0.00032 0.00025 0.00018 0.00000 0.00240 0.00258 0.00241 0.00206 0.00191 0.00207 0.00105 H38A 0.52060 0.28784 0.73083 1.00000 0.03781 0.00000 0.00000 H38B 0.45861 0.22545 0.72765 1.00000 0.03781 0.00000 0.00000 N39 0.60760 0.25779 0.81688 1.00000 0.02040 0.02719 0.02397 0.00294 -0.00172 -0.00259 0.02400 0.00738 0.00028 0.00022 0.00017 0.00000 0.00204 0.00232 0.00221 0.00182 0.00168 0.00176 0.00091 N40 0.64317 0.31521 0.79356 1.00000 0.02224 0.02678 0.02662 0.00299 -0.00400 -0.00069 0.02547 0.00751 0.00028 0.00023 0.00017 0.00000 0.00211 0.00232 0.00232 0.00188 0.00175 0.00182 0.00094 N41 0.70872 0.32722 0.87780 1.00000 0.01118 0.00936 0.00941 0.00172 -0.00354 -0.00202 0.01018 0.00593 0.00023 0.00018 0.00013 0.00000 0.00163 0.00169 0.00171 0.00136 0.00130 0.00136 0.00070 N42 0.81856 0.42151 0.84890 1.00000 0.02580 0.02398 0.02952 -0.00437 0.00163 -0.00654 0.02645 0.00742 0.00029 0.00022 0.00017 0.00000 0.00221 0.00228 0.00240 0.00188 0.00182 0.00184 0.00096 O111 0.15873 0.08567 0.93641 1.00000 0.05377 0.05161 0.02511 -0.00936 -0.00350 0.00530 0.04377 0.00736 0.00031 0.00023 0.00015 0.00000 0.00268 0.00265 0.00194 0.00181 0.00183 0.00212 0.00104 O112 0.24537 0.02277 0.87902 1.00000 0.02801 0.06429 0.02836 0.00637 -0.00054 0.01412 0.04033 0.00772 0.00026 0.00024 0.00015 0.00000 0.00187 0.00295 0.00208 0.00196 0.00159 0.00186 0.00101 O113 0.09680 -0.00980 0.89239 1.00000 0.05111 0.04315 0.05925 -0.00027 0.01026 -0.01519 0.05088 0.00801 0.00032 0.00023 0.00019 0.00000 0.00262 0.00249 0.00296 0.00210 0.00230 0.00209 0.00115 O114 0.12247 0.08922 0.84516 1.00000 0.04537 0.03610 0.02765 0.00338 -0.00442 0.01273 0.03668 0.00730 0.00028 0.00021 0.00015 0.00000 0.00236 0.00220 0.00193 0.00165 0.00173 0.00184 0.00093 Cl11 0.15698 0.04772 0.88867 1.00000 0.02798 0.02784 0.02284 0.00041 -0.00284 0.00389 0.02643 0.00222 0.00009 0.00007 0.00005 0.00000 0.00061 0.00064 0.00060 0.00051 0.00048 0.00052 0.00027 O121 0.49378 0.88418 0.92854 1.00000 0.03575 0.03645 0.03501 -0.00890 -0.00805 -0.00450 0.03621 0.00631 0.00027 0.00020 0.00015 0.00000 0.00216 0.00225 0.00214 0.00172 0.00166 0.00173 0.00092 O122 0.50577 0.81433 0.85597 1.00000 0.04649 0.06611 0.05368 -0.02780 0.02098 -0.01458 0.05463 0.00804 0.00031 0.00026 0.00019 0.00000 0.00259 0.00321 0.00286 0.00239 0.00213 0.00217 0.00126 O123 0.38481 0.79852 0.90991 1.00000 0.03578 0.03217 0.03339 -0.00145 0.00495 -0.00699 0.03366 0.00675 0.00026 0.00020 0.00015 0.00000 0.00210 0.00206 0.00212 0.00165 0.00163 0.00165 0.00086 O124 0.38714 0.89425 0.85677 1.00000 0.05295 0.04729 0.05502 0.01805 -0.02199 -0.01577 0.05292 0.00787 0.00032 0.00024 0.00019 0.00000 0.00273 0.00264 0.00289 0.00218 0.00217 0.00203 0.00122 Cl12 0.44351 0.84701 0.88759 1.00000 0.03020 0.03285 0.02578 -0.00360 0.00061 -0.00916 0.02967 0.00221 0.00009 0.00007 0.00005 0.00000 0.00065 0.00070 0.00065 0.00054 0.00050 0.00055 0.00029 O131_a 0.07520 0.68562 0.84304 0.80622 0.07837 0.07061 0.05094 0.00760 -0.02668 0.00525 0.06805 0.01224 0.00050 0.00035 0.00026 0.00791 0.00461 0.00394 0.00383 0.00310 0.00337 0.00330 0.00197 O132_a 0.11908 0.64497 0.92556 0.80622 0.09038 0.04915 0.06802 0.00680 -0.05479 -0.01905 0.07191 0.00940 0.00051 0.00033 0.00025 0.00791 0.00496 0.00385 0.00367 0.00284 0.00360 0.00341 0.00226 O133_a 0.14536 0.57886 0.85373 0.80622 0.16755 0.07816 0.12676 -0.01455 0.00116 0.04258 0.12455 0.02129 0.00081 0.00049 0.00045 0.00791 0.00747 0.00561 0.00773 0.00547 0.00696 0.00550 0.00342 O134_a -0.00512 0.59712 0.87875 0.80622 0.08517 0.09423 0.15679 0.02788 -0.06536 -0.05433 0.11540 0.01565 0.00060 0.00057 0.00047 0.00791 0.00421 0.00714 0.00932 0.00635 0.00490 0.00433 0.00359 Cl13_a 0.08305 0.62447 0.87518 0.80622 0.06147 0.04715 0.06540 -0.00645 -0.03424 -0.00970 0.05975 0.00768 0.00037 0.00025 0.00020 0.00791 0.00210 0.00200 0.00219 0.00188 0.00188 0.00174 0.00120 O331_b 0.00182 0.60895 0.90633 0.19378 0.08989 0.06654 0.11752 -0.03196 -0.00983 -0.04235 0.09208 0.05272 0.00212 0.00185 0.00133 0.00791 0.01203 0.01501 0.01582 0.01589 0.01297 0.01181 0.00764 O332_b 0.09892 0.69572 0.88313 0.19378 0.06915 0.05656 0.06850 -0.02712 -0.00115 -0.01549 0.06500 0.03846 0.00183 0.00099 0.00109 0.00791 0.01337 0.00793 0.01426 0.00933 0.01184 0.00861 0.00613 O333_b 0.06181 0.61055 0.82274 0.19378 0.08553 0.06616 0.07638 -0.02920 -0.05572 0.00190 0.07880 0.03570 0.00197 0.00137 0.00084 0.00791 0.01415 0.01348 0.00888 0.01001 0.00923 0.01237 0.00666 O334_b 0.15655 0.58631 0.89448 0.19378 0.08916 0.07916 0.09066 0.00472 -0.05222 0.00382 0.08897 0.05117 0.00194 0.00147 0.00130 0.00791 0.01121 0.01222 0.01495 0.01452 0.01157 0.01104 0.00716 Cl33_b 0.07855 0.62568 0.87768 0.19378 0.07232 0.04971 0.07279 -0.03850 -0.01488 0.00894 0.06584 0.03427 0.00163 0.00103 0.00085 0.00791 0.00879 0.00752 0.00819 0.00746 0.00709 0.00677 0.00470 O141 0.85388 0.95350 0.75209 1.00000 0.07806 0.06296 0.06321 0.00013 0.00393 0.04869 0.06812 0.01075 0.00039 0.00027 0.00021 0.00000 0.00361 0.00314 0.00333 0.00253 0.00262 0.00286 0.00155 O142 0.98422 0.92096 0.80377 1.00000 0.07868 0.04774 0.04163 -0.00178 -0.01983 -0.01979 0.05710 0.00736 0.00036 0.00025 0.00018 0.00000 0.00331 0.00283 0.00255 0.00215 0.00232 0.00242 0.00131 O143 0.94678 0.86789 0.72319 1.00000 0.04022 0.03811 0.03837 -0.00556 -0.00197 0.01317 0.03911 0.00736 0.00028 0.00021 0.00016 0.00000 0.00231 0.00235 0.00215 0.00179 0.00170 0.00186 0.00095 O144 0.85939 0.84660 0.79528 1.00000 0.05385 0.05913 0.04555 -0.00694 0.00325 -0.00899 0.05285 0.00817 0.00033 0.00025 0.00018 0.00000 0.00282 0.00285 0.00264 0.00218 0.00208 0.00224 0.00115 Cl14 0.90984 0.89680 0.76898 1.00000 0.04396 0.02926 0.03775 -0.00643 -0.00476 0.00811 0.03733 0.00256 0.00010 0.00007 0.00006 0.00000 0.00081 0.00071 0.00078 0.00060 0.00062 0.00061 0.00033 O151 0.61689 0.65804 0.83267 1.00000 0.04321 0.06910 0.04124 -0.00773 -0.01301 -0.01478 0.05190 0.00724 0.00030 0.00026 0.00018 0.00000 0.00230 0.00315 0.00253 0.00234 0.00195 0.00225 0.00119 O152 0.77225 0.65779 0.81600 1.00000 0.07506 0.04993 0.14523 0.01788 0.05596 0.01220 0.08788 0.01322 0.00041 0.00029 0.00029 0.00000 0.00358 0.00316 0.00531 0.00351 0.00396 0.00282 0.00201 O153 0.69683 0.75902 0.82457 1.00000 0.07340 0.04953 0.10616 0.01431 0.03386 0.00956 0.07510 0.01187 0.00041 0.00026 0.00026 0.00000 0.00382 0.00267 0.00443 0.00292 0.00342 0.00248 0.00166 O154 0.72493 0.69215 0.89780 1.00000 0.07337 0.17886 0.04643 0.02632 -0.03305 -0.05967 0.10124 0.01004 0.00042 0.00043 0.00020 0.00000 0.00394 0.00714 0.00261 0.00332 0.00252 0.00430 0.00244 Cl15 0.70432 0.68993 0.84278 1.00000 0.03102 0.05500 0.03593 0.00638 -0.00644 -0.00382 0.04104 0.00268 0.00010 0.00009 0.00006 0.00000 0.00071 0.00096 0.00078 0.00069 0.00059 0.00066 0.00036 O161 0.48816 0.37816 0.85697 1.00000 0.06025 0.03850 0.09185 0.00871 0.00057 0.00926 0.06374 0.00956 0.00037 0.00024 0.00023 0.00000 0.00323 0.00229 0.00392 0.00243 0.00286 0.00218 0.00138 O162 0.56791 0.47677 0.84003 1.00000 0.12304 0.06966 0.14920 -0.00158 0.08663 -0.02481 0.11045 0.01460 0.00052 0.00034 0.00032 0.00000 0.00509 0.00404 0.00560 0.00435 0.00509 0.00390 0.00255 O163 0.53054 0.45394 0.92472 1.00000 0.06712 0.10522 0.07526 -0.00714 -0.01875 0.01743 0.08360 0.01066 0.00041 0.00036 0.00023 0.00000 0.00374 0.00491 0.00305 0.00324 0.00274 0.00354 0.00178 O164 0.41714 0.48201 0.86116 1.00000 0.08942 0.07767 0.03755 0.00123 0.00474 0.05312 0.06819 0.01074 0.00038 0.00029 0.00018 0.00000 0.00338 0.00362 0.00258 0.00255 0.00239 0.00314 0.00159 Cl16 0.50158 0.44821 0.87072 1.00000 0.05433 0.04129 0.06179 0.01330 0.01821 0.01358 0.05182 0.00361 0.00012 0.00009 0.00007 0.00000 0.00098 0.00089 0.00107 0.00080 0.00082 0.00077 0.00043 O201 0.81485 0.13138 1.14446 1.00000 0.04513 0.02820 0.02552 -0.00108 -0.00898 -0.00352 0.03347 0.00647 0.00028 0.00020 0.00014 0.00000 0.00235 0.00206 0.00199 0.00162 0.00170 0.00179 0.00090 O202 0.53063 0.60884 0.92527 1.00000 0.04271 0.07267 0.06814 -0.01027 0.01573 -0.00067 0.06063 0.00943 0.00033 0.00029 0.00021 0.00000 0.00275 0.00364 0.00344 0.00285 0.00245 0.00255 0.00139 O203 0.56827 0.71814 0.99842 1.00000 0.05906 0.10256 0.04011 -0.01393 0.01398 -0.02128 0.06676 0.00916 0.00036 0.00032 0.00019 0.00000 0.00323 0.00457 0.00275 0.00288 0.00238 0.00315 0.00158 O204 0.68158 0.82281 0.95094 1.00000 0.08156 0.05228 0.05265 0.01272 0.00801 -0.01632 0.06201 0.00949 0.00039 0.00027 0.00020 0.00000 0.00385 0.00309 0.00307 0.00248 0.00271 0.00280 0.00143 O205 0.84182 0.93007 0.63150 1.00000 0.06060 0.05850 0.05007 -0.00356 -0.00317 0.01513 0.05670 0.00910 0.00035 0.00027 0.00019 0.00000 0.00316 0.00317 0.00290 0.00248 0.00240 0.00258 0.00130 O206 0.96340 0.48221 1.02961 0.50000 0.25124 0.13767 0.17119 0.00311 0.01322 -0.11155 0.18675 0.03628 0.00187 0.00113 0.00089 0.00000 0.02110 0.01509 0.01691 0.01312 0.01542 0.01512 0.00964 Final Structure Factor Calculation for 04src0333 in P2(1)/c Total number of l.s. parameters = 1109 Maximum vector length = 511 Memory required = 10134 / 25039 wR2 = 0.1817 before cycle 26 for 16735 data and 0 / 1109 parameters Disagreeable restraints before cycle 26 Observed Target Error Sigma Restraint 0.1239 0.0400 SIMU U22 O154 Cl15 0.1115 0.0300 ISOR U12 O206 Summary of restraints applied in cycle 26 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 210. 0. 0. 0. 70. 264. 6. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.005 0.040 0.030 0.000 rms deviation 0.000 0.000 0.000 0.026 0.000 0.000 0.000 0.003 0.031 0.057 0.000 GooF = S = 1.072; Restrained GooF = 1.065 for 550 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0558 * P )^2 + 46.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0724 for 11825 Fo > 4sig(Fo) and 0.1105 for all 16735 data wR2 = 0.1817, GooF = S = 1.072, Restrained GooF = 1.065 for all data Occupancy sum of asymmetric unit = 117.50 for non-hydrogen and 40.00 for hydrogen atoms Principal mean square atomic displacements U 0.0293 0.0273 0.0144 Fe1 0.0253 0.0212 0.0148 Fe2 0.0293 0.0265 0.0168 Fe3 0.0255 0.0212 0.0133 Fe4 0.0465 0.0349 0.0197 O1 0.0296 0.0271 0.0241 O2 0.0889 0.0338 0.0177 O3 0.0356 0.0302 0.0216 O4 0.0311 0.0241 0.0205 O11 0.0296 0.0219 0.0148 O12 0.0467 0.0431 0.0164 C1 0.0674 0.0467 0.0158 C2 0.0525 0.0391 0.0198 C3 0.0367 0.0332 0.0239 C4 0.0366 0.0247 0.0151 C5 0.0329 0.0212 0.0164 C6 0.0302 0.0240 0.0165 C7 0.0327 0.0240 0.0173 C8 0.0420 0.0255 0.0210 C9 0.0487 0.0344 0.0155 C10 0.0470 0.0316 0.0168 C11 0.0306 0.0262 0.0201 C12 0.0275 0.0254 0.0174 C13 0.0479 0.0354 0.0186 C14 0.0520 0.0392 0.0195 C15 0.0402 0.0283 0.0247 C16 0.0288 0.0245 0.0220 C17 0.0278 0.0250 0.0201 C18 0.0340 0.0260 0.0140 C19 0.0377 0.0245 0.0175 C20 0.0491 0.0334 0.0204 C21 0.0607 0.0382 0.0180 C22 0.0668 0.0467 0.0148 C23 0.0483 0.0399 0.0198 C24 0.0350 0.0321 0.0160 N1 0.0367 0.0268 0.0236 N2 0.0367 0.0208 0.0140 N3 0.0317 0.0250 0.0131 N4 0.0494 0.0221 0.0183 N5 0.0272 0.0236 0.0144 N6 0.0271 0.0246 0.0182 N7 0.0330 0.0291 0.0215 N8 0.0294 0.0245 0.0157 N9 0.0297 0.0238 0.0192 N10 0.0136 0.0133 0.0004 N11 0.0399 0.0292 0.0154 N12 0.0535 0.0331 0.0296 C31 0.0545 0.0492 0.0240 C32 0.0707 0.0462 0.0206 C33 0.0578 0.0301 0.0275 C34 0.0415 0.0283 0.0198 C35 0.0344 0.0295 0.0188 C36 0.0264 0.0217 0.0167 C37 0.0228 0.0207 0.0154 C38 0.0278 0.0219 0.0193 C39 0.0319 0.0290 0.0181 C40 0.0294 0.0240 0.0207 C41 0.0282 0.0232 0.0155 C42 0.0296 0.0233 0.0192 C43 0.0420 0.0251 0.0212 C44 0.0480 0.0417 0.0172 C45 0.0411 0.0366 0.0137 C46 0.0310 0.0278 0.0143 C47 0.0313 0.0276 0.0134 C48 0.0284 0.0223 0.0184 C49 0.0289 0.0259 0.0203 C50 0.0354 0.0334 0.0278 C51 0.0485 0.0342 0.0238 C52 0.0591 0.0371 0.0242 C53 0.0427 0.0372 0.0237 C54 0.0355 0.0300 0.0208 N31 0.0490 0.0286 0.0258 N32 0.0319 0.0240 0.0155 N33 0.0296 0.0223 0.0134 N34 0.0333 0.0249 0.0178 N35 0.0264 0.0221 0.0178 N36 0.0285 0.0225 0.0143 N37 0.0457 0.0324 0.0165 N38 0.0307 0.0227 0.0186 N39 0.0324 0.0254 0.0186 N40 0.0161 0.0082 0.0062 N41 0.0334 0.0284 0.0175 N42 0.0620 0.0475 0.0218 O111 0.0696 0.0305 0.0209 O112 0.0662 0.0558 0.0306 O113 0.0552 0.0337 0.0212 O114 0.0331 0.0264 0.0198 Cl11 0.0478 0.0406 0.0202 O121 0.0967 0.0393 0.0279 O122 0.0420 0.0324 0.0267 O123 0.0945 0.0345 0.0298 O124 0.0409 0.0276 0.0205 Cl12 0.1009 0.0726 0.0307 O131_a 0.1486 0.0470 0.0201 O132_a 0.1889 0.1260 0.0588 O133_a 0.2308 0.0900 0.0254 O134_a may be split into -0.0111 0.6008 0.8844 and 0.0008 0.5935 0.8731 0.1049 0.0521 0.0223 Cl13_a 0.1330 0.1201 0.0231 O331_b 0.0912 0.0741 0.0297 O332_b 0.1526 0.0684 0.0154 O333_b 0.1525 0.0799 0.0345 O334_b 0.1146 0.0620 0.0209 Cl33_b 0.1200 0.0632 0.0212 O141 0.0982 0.0471 0.0260 O142 0.0560 0.0356 0.0257 O143 0.0670 0.0500 0.0415 O144 0.0541 0.0333 0.0246 Cl14 0.0758 0.0576 0.0223 O151 0.1706 0.0489 0.0442 O152 0.1240 0.0556 0.0457 O153 0.2173 0.0649 0.0215 O154 may be split into 0.7195 0.7008 0.8998 and 0.7304 0.6835 0.8958 0.0588 0.0394 0.0250 Cl15 0.0938 0.0636 0.0338 O161 0.2117 0.0798 0.0399 O162 may be split into 0.5769 0.4757 0.8452 and 0.5589 0.4779 0.8348 0.1195 0.0840 0.0474 O163 0.1371 0.0375 0.0300 O164 0.0804 0.0428 0.0323 Cl16 0.0515 0.0286 0.0203 O201 0.0822 0.0630 0.0367 O202 0.1144 0.0516 0.0343 O203 0.0892 0.0625 0.0344 O204 0.0774 0.0488 0.0438 O205 0.3201 0.1713 0.0688 O206 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.010 0.019 0.029 0.040 0.052 0.066 0.084 0.112 0.159 1.000 Number in group 1737. 1608. 1702. 1734. 1684. 1659. 1610. 1683. 1645. 1673. GooF 1.209 1.182 1.114 1.074 1.030 1.000 0.995 0.952 1.044 1.090 K 9.400 2.280 1.333 1.153 1.056 1.034 1.014 0.995 1.004 1.001 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.32 1.65 inf Number in group 1728. 1639. 1692. 1629. 1708. 1676. 1647. 1675. 1664. 1677. GooF 0.987 0.915 0.936 0.926 0.881 0.902 0.965 0.996 1.154 1.764 K 1.130 1.047 1.026 1.033 1.010 1.017 1.028 1.019 1.001 1.003 R1 0.299 0.225 0.192 0.145 0.111 0.093 0.082 0.064 0.057 0.063 Recommended weighting scheme: WGHT 0.0554 46.2913 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -2 0 8 1347.59 32.15 8.20 0.011 2.99 -5 2 2 1064.15 11.56 7.27 0.006 2.78 2 1 1 2531.61 641.97 7.16 0.048 6.52 2 0 2 13713.38 7166.74 7.05 0.159 6.16 -3 2 1 970.27 30.37 6.97 0.010 4.35 -7 6 3 1099.01 48.60 6.85 0.013 1.74 -2 1 1 1706.58 5295.98 6.78 0.137 6.73 -5 7 3 1343.32 161.25 6.68 0.024 1.99 -9 2 2 4512.46 1528.51 6.65 0.074 1.60 1 2 2 1837.27 429.87 6.37 0.039 6.75 4 0 0 11119.91 6167.40 6.27 0.148 3.66 0 7 8 827.98 31.81 6.21 0.011 2.10 6 3 2 3044.72 1136.11 5.96 0.063 2.22 -6 6 2 704.86 1.40 5.95 0.002 1.95 8 0 0 1080.76 3.14 5.92 0.003 1.83 -7 8 1 1571.76 341.17 5.88 0.035 1.59 -2 4 1 4598.05 2156.33 5.76 0.087 4.05 9 3 1 934.04 60.94 5.74 0.015 1.57 4 7 4 1266.89 270.96 5.45 0.031 2.07 3 5 3 571.23 16.58 5.41 0.008 2.84 -5 3 12 547.88 0.06 5.35 0.000 1.71 -2 8 3 1044.01 189.63 5.31 0.026 2.26 -5 9 16 727.21 2.88 5.29 0.003 1.20 -4 4 7 657.93 66.49 4.90 0.015 2.34 8 6 7 625.28 31.77 4.90 0.011 1.43 -3 0 2 603.16 36.11 4.87 0.011 4.66 1 1 15 1518.60 478.18 4.85 0.041 1.66 -1 1 4 9792.63 6169.25 4.83 0.148 5.72 1 0 4 16528.64 24498.45 4.82 0.295 5.69 -1 2 2 10888.79 19393.22 4.80 0.262 6.98 -1 5 8 2749.81 1252.31 4.76 0.067 2.46 0 8 9 820.61 129.12 4.69 0.021 1.85 4 1 8 436.38 19.81 4.58 0.008 2.31 0 6 23 775.70 45.92 4.53 0.013 1.05 11 11 0 793.72 98.66 4.49 0.019 1.07 8 4 3 1011.42 246.79 4.48 0.030 1.66 -3 4 14 550.77 42.56 4.47 0.012 1.64 6 10 7 496.86 30.79 4.46 0.010 1.39 0 3 6 2153.53 952.25 4.42 0.058 3.55 2 0 12 1497.45 503.52 4.42 0.042 2.00 -6 4 1 3536.73 1865.70 4.40 0.081 2.19 -7 7 6 618.82 46.84 4.39 0.013 1.59 -4 4 3 1016.51 263.24 4.34 0.031 2.82 1 9 6 397.28 4.19 4.33 0.004 1.91 1 4 8 359.66 9.67 4.32 0.006 2.60 -4 10 2 634.89 72.39 4.30 0.016 1.72 -4 8 1 2385.21 1096.74 4.30 0.062 2.04 5 1 3 695.09 130.48 4.30 0.022 2.68 5 0 2 5349.06 8576.35 4.26 0.174 2.81 2 3 9 1614.96 647.67 4.25 0.048 2.40 Bond lengths and angles Fe1 - Distance Angles O11 1.9293 (0.0036) O1 1.9833 (0.0039) 88.49 (0.16) N11 2.0349 (0.0036) 87.54 (0.15) 166.22 (0.16) N3 2.0554 (0.0043) 93.43 (0.16) 113.80 (0.17) 79.62 (0.15) N12 2.1322 (0.0044) 99.55 (0.16) 90.67 (0.17) 77.00 (0.16) 152.63 (0.18) N1 2.1599 (0.0045) 159.81 (0.17) 81.04 (0.17) 106.44 (0.16) 75.39 (0.17) 97.80 (0.17) Fe1 - O11 O1 N11 N3 N12 Fe2 - Distance Angles O12 1.8259 (0.0035) O2 2.1304 (0.0037) 171.61 (0.15) N9 2.1423 (0.0042) 96.90 (0.16) 88.09 (0.15) N6 2.1928 (0.0040) 90.58 (0.15) 89.68 (0.15) 141.43 (0.16) N4 2.1939 (0.0043) 92.94 (0.16) 79.25 (0.15) 146.09 (0.15) 70.44 (0.15) N7 2.2034 (0.0043) 100.36 (0.16) 87.65 (0.15) 70.67 (0.16) 70.76 (0.15) 138.95 (0.15) N11 2.2128 (0.0033) 89.66 (0.14) 85.65 (0.13) 70.43 (0.14) 147.70 (0.15) 77.29 (0.14) 140.69 (0.14) Fe2 - O12 O2 N9 N6 N4 N7 Fe3 - Distance Angles O3 1.9114 (0.0040) O11 1.9499 (0.0036) 91.15 (0.17) N33 2.0640 (0.0044) 109.59 (0.20) 93.69 (0.16) N41 2.0644 (0.0035) 171.37 (0.19) 85.91 (0.14) 78.73 (0.15) N42 2.1114 (0.0046) 95.85 (0.20) 100.48 (0.16) 150.60 (0.17) 76.76 (0.15) N31 2.1749 (0.0047) 85.02 (0.18) 166.58 (0.16) 75.61 (0.17) 99.62 (0.15) 92.71 (0.17) Fe3 - O3 O11 N33 N41 N42 Fe4 - Distance Angles O12 1.8210 (0.0034) N39 2.1291 (0.0042) 96.95 (0.16) O4 2.1339 (0.0037) 177.31 (0.15) 84.84 (0.15) N41 2.1891 (0.0036) 91.77 (0.14) 70.10 (0.15) 86.94 (0.14) N34 2.1937 (0.0040) 93.41 (0.15) 146.23 (0.17) 84.01 (0.15) 77.56 (0.14) N36 2.1996 (0.0043) 89.23 (0.15) 141.72 (0.16) 90.61 (0.15) 147.71 (0.14) 70.17 (0.15) N37 2.2038 (0.0041) 99.23 (0.16) 71.28 (0.16) 83.24 (0.15) 140.80 (0.14) 138.30 (0.16) 70.45 (0.15) Fe4 - O12 N39 O4 N41 N34 N36 O1 - Distance Angles Fe1 1.9833 (0.0038) O1 - O2 - Distance Angles Fe2 2.1304 (0.0037) O2 - O3 - Distance Angles Fe3 1.9114 (0.0039) O3 - O4 - Distance Angles Fe4 2.1339 (0.0037) O4 - O11 - Distance Angles Fe1 1.9293 (0.0036) Fe3 1.9499 (0.0036) 141.24 (0.20) O11 - Fe1 O12 - Distance Angles Fe4 1.8210 (0.0034) Fe2 1.8259 (0.0035) 159.59 (0.20) O12 - Fe4 C1 - Distance Angles N1 1.3418 (0.0066) C2 1.3940 (0.0085) 121.59 (0.56) H1 0.9500 119.21 119.21 C1 - N1 C2 C2 - Distance Angles C3 1.3634 (0.0091) C1 1.3940 (0.0085) 119.33 (0.54) H2 0.9500 120.33 120.33 C2 - C3 C1 C3 - Distance Angles C2 1.3634 (0.0091) C4 1.3852 (0.0078) 120.21 (0.56) H3 0.9500 119.89 119.89 C3 - C2 C4 C4 - Distance Angles C3 1.3852 (0.0078) C5 1.3902 (0.0075) 117.52 (0.54) H4 0.9500 121.24 121.24 C4 - C3 C5 C5 - Distance Angles N1 1.3520 (0.0070) C4 1.3902 (0.0076) 122.84 (0.48) C6 1.4775 (0.0069) 113.11 (0.45) 124.04 (0.49) C5 - N1 C4 C6 - Distance Angles N2 1.3123 (0.0068) N3 1.3154 (0.0066) 126.73 (0.47) C5 1.4775 (0.0069) 119.59 (0.47) 113.64 (0.46) C6 - N2 N3 C7 - Distance Angles N4 1.3091 (0.0064) N5 1.3135 (0.0067) 125.75 (0.47) C8 1.4843 (0.0069) 113.36 (0.44) 120.85 (0.45) C7 - N4 N5 C8 - Distance Angles N6 1.3356 (0.0065) C9 1.3862 (0.0071) 122.31 (0.48) C7 1.4843 (0.0069) 113.16 (0.42) 124.48 (0.48) C8 - N6 C9 C9 - Distance Angles C8 1.3862 (0.0071) C10 1.3886 (0.0076) 118.17 (0.51) H9 0.9500 120.92 120.92 C9 - C8 C10 C10 - Distance Angles C11 1.3816 (0.0080) C9 1.3886 (0.0076) 119.72 (0.49) H10 0.9500 120.14 120.14 C10 - C11 C9 C11 - Distance Angles C10 1.3816 (0.0080) C12 1.3907 (0.0073) 118.26 (0.50) H11 0.9500 120.87 120.87 C11 - C10 C12 C12 - Distance Angles N6 1.3332 (0.0064) C11 1.3907 (0.0073) 122.23 (0.50) C13 1.4806 (0.0074) 113.55 (0.44) 124.22 (0.48) C12 - N6 C11 C13 - Distance Angles N7 1.3379 (0.0063) C14 1.3833 (0.0073) 121.64 (0.49) C12 1.4806 (0.0074) 113.16 (0.43) 125.20 (0.47) C13 - N7 C14 C14 - Distance Angles C15 1.3718 (0.0084) C13 1.3833 (0.0073) 118.36 (0.52) H14 0.9500 120.82 120.82 C14 - C15 C13 C15 - Distance Angles C14 1.3718 (0.0084) C16 1.3798 (0.0080) 120.47 (0.53) H15 0.9500 119.77 119.77 C15 - C14 C16 C16 - Distance Angles C17 1.3762 (0.0075) C15 1.3798 (0.0080) 118.01 (0.52) H16 0.9500 121.00 121.00 C16 - C17 C15 C17 - Distance Angles N7 1.3425 (0.0067) C16 1.3762 (0.0075) 122.08 (0.48) C18 1.4796 (0.0071) 112.48 (0.45) 125.45 (0.49) C17 - N7 C16 C18 - Distance Angles N9 1.2955 (0.0067) N8 1.3289 (0.0066) 125.07 (0.48) C17 1.4796 (0.0071) 113.64 (0.45) 121.25 (0.47) C18 - N9 N8 C19 - Distance Angles N10 1.2944 (0.0068) N11 1.3245 (0.0062) 124.48 (0.46) C20 1.4658 (0.0071) 119.40 (0.47) 115.97 (0.47) C19 - N10 N11 C20 - Distance Angles N12 1.3411 (0.0073) C21 1.3875 (0.0076) 121.98 (0.50) C19 1.4658 (0.0071) 114.06 (0.46) 123.75 (0.52) C20 - N12 C21 C21 - Distance Angles C22 1.3700 (0.0084) C20 1.3875 (0.0076) 119.26 (0.59) H21 0.9500 120.37 120.37 C21 - C22 C20 C22 - Distance Angles C21 1.3700 (0.0084) C23 1.3850 (0.0095) 118.98 (0.55) H22 0.9500 120.51 120.51 C22 - C21 C23 C23 - Distance Angles C24 1.3788 (0.0086) C22 1.3850 (0.0095) 118.98 (0.56) H23 0.9500 120.51 120.51 C23 - C24 C22 C24 - Distance Angles N12 1.3432 (0.0070) C23 1.3788 (0.0086) 122.26 (0.60) H24 0.9500 118.87 118.87 C24 - N12 C23 N1 - Distance Angles C1 1.3418 (0.0066) C5 1.3520 (0.0070) 118.36 (0.48) Fe1 2.1599 (0.0045) 124.92 (0.40) 114.23 (0.32) N1 - C1 C5 N2 - Distance Angles C6 1.3123 (0.0068) H2A 0.8800 120.00 H2B 0.8800 120.00 120.00 N2 - C6 H2A N3 - Distance Angles C6 1.3154 (0.0066) N4 1.4072 (0.0055) 117.16 (0.43) Fe1 2.0554 (0.0043) 119.72 (0.33) 117.75 (0.31) N3 - C6 N4 N4 - Distance Angles C7 1.3091 (0.0064) N3 1.4072 (0.0055) 118.49 (0.42) Fe2 2.1939 (0.0043) 119.53 (0.33) 120.87 (0.29) N4 - C7 N3 N5 - Distance Angles C7 1.3135 (0.0067) H5A 0.8800 120.00 H5B 0.8800 120.00 120.00 N5 - C7 H5A N6 - Distance Angles C12 1.3332 (0.0064) C8 1.3356 (0.0065) 119.28 (0.43) Fe2 2.1928 (0.0040) 120.96 (0.34) 119.11 (0.32) N6 - C12 C8 N7 - Distance Angles C13 1.3379 (0.0063) C17 1.3425 (0.0067) 119.37 (0.44) Fe2 2.2034 (0.0042) 120.86 (0.34) 119.62 (0.33) N7 - C13 C17 N8 - Distance Angles C18 1.3289 (0.0066) H8A 0.8800 120.00 H8B 0.8800 120.00 120.00 N8 - C18 H8A N9 - Distance Angles C18 1.2955 (0.0067) N10 1.3973 (0.0057) 116.15 (0.42) Fe2 2.1423 (0.0042) 123.27 (0.34) 120.41 (0.31) N9 - C18 N10 N10 - Distance Angles C19 1.2944 (0.0068) N9 1.3973 (0.0057) 108.99 (0.41) N10 - C19 N11 - Distance Angles C19 1.3245 (0.0062) Fe1 2.0349 (0.0036) 117.58 (0.31) Fe2 2.2128 (0.0033) 112.45 (0.30) 122.20 (0.16) N11 - C19 Fe1 N12 - Distance Angles C20 1.3411 (0.0073) C24 1.3432 (0.0070) 118.51 (0.49) Fe1 2.1322 (0.0044) 114.85 (0.33) 126.37 (0.42) N12 - C20 C24 C31 - Distance Angles N31 1.3387 (0.0074) C32 1.3883 (0.0086) 122.32 (0.58) H31 0.9500 118.84 118.84 C31 - N31 C32 C32 - Distance Angles C33 1.3678 (0.0092) C31 1.3883 (0.0086) 119.39 (0.59) H32 0.9500 120.30 120.30 C32 - C33 C31 C33 - Distance Angles C32 1.3678 (0.0092) C34 1.3901 (0.0090) 119.33 (0.57) H33 0.9500 120.34 120.34 C33 - C32 C34 C34 - Distance Angles C35 1.3795 (0.0079) C33 1.3901 (0.0090) 117.59 (0.58) H34 0.9500 121.20 121.20 C34 - C35 C33 C35 - Distance Angles N31 1.3449 (0.0072) C34 1.3795 (0.0079) 123.93 (0.54) C36 1.4736 (0.0077) 113.29 (0.48) 122.74 (0.54) C35 - N31 C34 C36 - Distance Angles N33 1.3132 (0.0068) N32 1.3157 (0.0071) 125.41 (0.52) C35 1.4736 (0.0077) 114.86 (0.49) 119.68 (0.50) C36 - N33 N32 C37 - Distance Angles N34 1.2974 (0.0064) N35 1.3246 (0.0062) 126.26 (0.48) C38 1.5007 (0.0068) 113.32 (0.41) 120.38 (0.45) C37 - N34 N35 C38 - Distance Angles N36 1.3477 (0.0060) C39 1.3726 (0.0069) 122.01 (0.45) C37 1.5007 (0.0069) 112.25 (0.42) 125.70 (0.43) C38 - N36 C39 C39 - Distance Angles C38 1.3726 (0.0069) C40 1.3839 (0.0073) 118.38 (0.46) H39 0.9500 120.81 120.81 C39 - C38 C40 C40 - Distance Angles C41 1.3759 (0.0071) C39 1.3839 (0.0073) 120.07 (0.49) H40 0.9500 119.96 119.96 C40 - C41 C39 C41 - Distance Angles C40 1.3759 (0.0071) C42 1.3880 (0.0072) 118.37 (0.48) H41 0.9500 120.81 120.81 C41 - C40 C42 C42 - Distance Angles N36 1.3365 (0.0064) C41 1.3880 (0.0072) 121.74 (0.45) C43 1.4828 (0.0068) 113.25 (0.44) 125.01 (0.46) C42 - N36 C41 C43 - Distance Angles N37 1.3279 (0.0066) C44 1.3792 (0.0072) 122.09 (0.47) C42 1.4828 (0.0068) 113.10 (0.44) 124.81 (0.48) C43 - N37 C44 C44 - Distance Angles C45 1.3727 (0.0077) C43 1.3792 (0.0072) 118.31 (0.52) H44 0.9500 120.85 120.85 C44 - C45 C43 C45 - Distance Angles C44 1.3727 (0.0077) C46 1.3864 (0.0082) 120.66 (0.51) H45 0.9500 119.67 119.67 C45 - C44 C46 C46 - Distance Angles C45 1.3864 (0.0082) C47 1.3868 (0.0071) 117.65 (0.49) H46 0.9500 121.17 121.17 C46 - C45 C47 C47 - Distance Angles N37 1.3494 (0.0062) C46 1.3868 (0.0071) 121.52 (0.49) C48 1.4756 (0.0074) 113.00 (0.43) 125.46 (0.46) C47 - N37 C46 C48 - Distance Angles N39 1.3047 (0.0063) N38 1.3275 (0.0066) 124.70 (0.51) C47 1.4756 (0.0074) 113.60 (0.43) 121.69 (0.45) C48 - N39 N38 C49 - Distance Angles N40 1.2805 (0.0065) N41 1.3232 (0.0060) 124.33 (0.48) C50 1.4750 (0.0073) 120.17 (0.46) 115.44 (0.44) C49 - N40 N41 C50 - Distance Angles N42 1.3459 (0.0066) C51 1.3870 (0.0076) 122.82 (0.50) C49 1.4750 (0.0073) 113.63 (0.45) 123.52 (0.49) C50 - N42 C51 C51 - Distance Angles C52 1.3788 (0.0081) C50 1.3870 (0.0076) 118.02 (0.54) H51 0.9500 120.99 120.99 C51 - C52 C50 C52 - Distance Angles C53 1.3761 (0.0089) C51 1.3788 (0.0081) 120.14 (0.56) H52 0.9500 119.93 119.93 C52 - C53 C51 C53 - Distance Angles C52 1.3761 (0.0089) C54 1.3844 (0.0086) 118.47 (0.55) H53 0.9500 120.76 120.76 C53 - C52 C54 C54 - Distance Angles N42 1.3459 (0.0070) C53 1.3844 (0.0086) 122.55 (0.55) H54 0.9500 118.73 118.73 C54 - N42 C53 N31 - Distance Angles C31 1.3387 (0.0075) C35 1.3449 (0.0072) 117.37 (0.49) Fe3 2.1749 (0.0047) 126.50 (0.41) 113.89 (0.36) N31 - C31 C35 N32 - Distance Angles C36 1.3157 (0.0071) H32A 0.8800 120.00 H32B 0.8800 120.00 120.00 N32 - C36 H32A N33 - Distance Angles C36 1.3132 (0.0068) N34 1.4061 (0.0058) 115.51 (0.43) Fe3 2.0640 (0.0044) 118.58 (0.36) 117.42 (0.31) N33 - C36 N34 N34 - Distance Angles C37 1.2974 (0.0064) N33 1.4061 (0.0058) 118.21 (0.40) Fe4 2.1937 (0.0040) 119.91 (0.34) 120.53 (0.29) N34 - C37 N33 N35 - Distance Angles C37 1.3246 (0.0062) H35A 0.8800 120.00 H35B 0.8800 120.00 120.00 N35 - C37 H35A N36 - Distance Angles C42 1.3365 (0.0064) C38 1.3477 (0.0061) 119.29 (0.43) Fe4 2.1996 (0.0043) 120.72 (0.33) 118.34 (0.32) N36 - C42 C38 N37 - Distance Angles C43 1.3279 (0.0066) C47 1.3494 (0.0062) 119.76 (0.43) Fe4 2.2038 (0.0041) 121.41 (0.32) 118.72 (0.34) N37 - C43 C47 N38 - Distance Angles C48 1.3275 (0.0066) H38A 0.8800 120.00 H38B 0.8800 120.00 120.00 N38 - C48 H38A N39 - Distance Angles C48 1.3047 (0.0063) N40 1.3917 (0.0060) 115.85 (0.42) Fe4 2.1291 (0.0042) 122.95 (0.36) 121.20 (0.30) N39 - C48 N40 N40 - Distance Angles C49 1.2805 (0.0066) N39 1.3917 (0.0060) 108.49 (0.41) N40 - C49 N41 - Distance Angles C49 1.3232 (0.0060) Fe3 2.0644 (0.0034) 117.19 (0.31) Fe4 2.1891 (0.0035) 113.36 (0.30) 122.14 (0.16) N41 - C49 Fe3 N42 - Distance Angles C50 1.3459 (0.0066) C54 1.3459 (0.0070) 117.95 (0.48) Fe3 2.1114 (0.0045) 115.97 (0.34) 126.07 (0.38) N42 - C50 C54 O111 - Distance Angles Cl11 1.4244 (0.0040) O111 - O112 - Distance Angles Cl11 1.4227 (0.0039) O112 - O113 - Distance Angles Cl11 1.4402 (0.0043) O113 - O114 - Distance Angles Cl11 1.4390 (0.0038) O114 - Cl11 - Distance Angles O112 1.4227 (0.0039) O111 1.4244 (0.0040) 111.31 (0.26) O114 1.4390 (0.0038) 109.81 (0.25) 110.24 (0.26) O113 1.4402 (0.0043) 108.14 (0.29) 109.24 (0.28) 108.01 (0.28) Cl11 - O112 O111 O114 O121 - Distance Angles Cl12 1.4350 (0.0037) O121 - O122 - Distance Angles Cl12 1.4117 (0.0043) O122 - O123 - Distance Angles Cl12 1.4271 (0.0039) O123 - O124 - Distance Angles Cl12 1.4392 (0.0044) O124 - Cl12 - Distance Angles O122 1.4117 (0.0043) O123 1.4271 (0.0039) 110.80 (0.28) O121 1.4350 (0.0038) 108.97 (0.27) 110.12 (0.24) O124 1.4392 (0.0044) 110.60 (0.32) 107.87 (0.26) 108.45 (0.27) Cl12 - O122 O123 O121 O131_a - Distance Angles Cl13_a 1.4529 (0.0074) O131_a - O132_a - Distance Angles Cl13_a 1.4123 (0.0068) O132_a - O133_a - Distance Angles Cl13_a 1.4152 (0.0088) O133_a - O134_a - Distance Angles Cl13_a 1.4089 (0.0081) O134_a - Cl13_a - Distance Angles O134_a 1.4089 (0.0081) O132_a 1.4123 (0.0068) 109.79 (0.68) O133_a 1.4152 (0.0088) 113.80 (0.77) 108.60 (0.66) O131_a 1.4529 (0.0074) 108.24 (0.59) 106.66 (0.49) 109.51 (0.67) Cl13_a - O134_a O132_a O133_a O331_b - Distance Angles Cl33_b 1.4205 (0.0144) O331_b - O332_b - Distance Angles Cl33_b 1.4116 (0.0140) O332_b - O333_b - Distance Angles Cl33_b 1.4347 (0.0141) O333_b - O334_b - Distance Angles Cl33_b 1.4224 (0.0143) O334_b - Cl33_b - Distance Angles O332_b 1.4116 (0.0140) O331_b 1.4205 (0.0143) 110.15 (1.72) O334_b 1.4224 (0.0143) 109.81 (1.80) 111.65 (1.95) O333_b 1.4347 (0.0140) 108.58 (1.69) 111.32 (1.81) 105.19 (1.62) Cl33_b - O332_b O331_b O334_b O141 - Distance Angles Cl14 1.4316 (0.0045) O141 - O142 - Distance Angles Cl14 1.4385 (0.0044) O142 - O143 - Distance Angles Cl14 1.4353 (0.0041) O143 - O144 - Distance Angles Cl14 1.4261 (0.0048) O144 - Cl14 - Distance Angles O144 1.4261 (0.0048) O141 1.4316 (0.0045) 111.90 (0.34) O143 1.4353 (0.0041) 110.16 (0.28) 107.68 (0.28) O142 1.4385 (0.0045) 109.56 (0.29) 108.91 (0.33) 108.56 (0.30) Cl14 - O144 O141 O143 O151 - Distance Angles Cl15 1.4344 (0.0043) O151 - O152 - Distance Angles Cl15 1.3955 (0.0054) O152 - O153 - Distance Angles Cl15 1.4350 (0.0052) O153 - O154 - Distance Angles Cl15 1.4137 (0.0051) O154 - Cl15 - Distance Angles O152 1.3955 (0.0054) O154 1.4137 (0.0051) 112.72 (0.46) O151 1.4344 (0.0044) 111.98 (0.37) 108.66 (0.32) O153 1.4350 (0.0052) 108.12 (0.34) 107.31 (0.45) 107.84 (0.34) Cl15 - O152 O154 O151 O161 - Distance Angles Cl16 1.4292 (0.0050) O161 - O162 - Distance Angles Cl16 1.4050 (0.0056) O162 - O163 - Distance Angles Cl16 1.4157 (0.0056) O163 - O164 - Distance Angles Cl16 1.4116 (0.0049) O164 - Cl16 - Distance Angles O162 1.4050 (0.0056) O164 1.4116 (0.0049) 110.43 (0.44) O163 1.4157 (0.0056) 109.57 (0.48) 109.40 (0.33) O161 1.4292 (0.0050) 109.67 (0.38) 107.77 (0.36) 109.98 (0.38) Cl16 - O162 O164 O163 FMAP and GRID set by program FMAP 2 2 84 GRID -1.235 -1 -1 1.235 1 1 R1 = 0.1077 for 16735 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.45 at 0.0481 0.4387 0.0413 [ 1.52 A from O206 ] Deepest hole -0.95 at 0.0523 0.2493 0.3881 [ 0.76 A from FE1 ] Mean = 0.00, Rms deviation from mean = 0.12 e/A^3, Highest memory used = 9759 /174564 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 1.0481 0.4387 1.0413 1.00000 0.05 1.45 1.52 O206 1.82 O331 2.28 O134 2.38 O206 Q2 1 0.5490 0.7731 0.9930 1.00000 0.05 1.43 1.12 O203 2.48 O204 2.80 O4 2.81 O121 Q3 1 0.5403 0.6680 0.9219 1.00000 0.05 1.16 1.17 O202 2.20 O203 2.29 H32B 2.61 O151 Q4 1 0.7425 0.8121 0.9562 1.00000 0.05 1.06 0.92 O204 2.10 H8B 2.77 H16 2.79 O154 Q5 1 0.4961 0.4889 0.8948 1.00000 0.05 1.00 1.01 CL16 1.12 O163 1.40 O164 1.82 O162 Q6 1 0.9750 0.2802 0.9174 1.00000 0.05 0.99 0.86 FE1 1.36 O11 1.69 O1 2.13 N12 Q7 1 0.8045 0.1488 0.8595 1.00000 0.05 0.96 0.82 FE2 1.02 O12 2.28 N9 2.33 N11 Q8 1 1.0171 0.3836 0.9355 1.00000 0.05 0.89 1.05 O1 1.47 O3 2.74 FE1 2.78 H24 Q9 1 0.9243 0.1482 0.8935 1.00000 0.05 0.86 0.45 N11 1.43 C19 1.80 FE2 2.18 N9 Q10 1 0.9349 0.1689 0.9074 1.00000 0.05 0.85 0.41 N11 1.31 C19 1.94 FE1 2.26 FE2 Shortest distances between peaks (including symmetry equivalents) 9 10 0.55 7 9 1.91 6 8 2.16 7 10 2.23 6 10 2.27 2 3 2.74 6 9 2.75 1 8 2.91 Time profile in seconds ----------------------- 0.16: Read and process instructions 0.00: Fit rigid groups 0.02: Interpret restraints etc. 0.02: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.02: 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. 6.70: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.02: OSF, H-atoms from difference map 0.36: Set up l.s. refinement 0.02: Generate idealized H-atoms 152.61: Structure factors and derivatives 1084.98: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.47: Apply other restraints 116.78: Solve l.s. equations 0.00: Generate HTAB table 0.33: Other dependent quantities, CIF, tables 0.77: Analysis of variance 0.22: Merge reflections for Fourier and .fcf 0.73: Fourier summations 0.47: Peaksearch 0.02: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04src0333 finished at 17:01:56 Total CPU time: 1364.7 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++