+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXH-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2005src1310 started at 10:27:59 on 17-Feb-2006 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2005src1310 in C2 CELL 0.71073 34.2891 23.6591 17.9551 90.000 97.920 90.000 ZERR 16.00 0.0018 0.0013 0.0010 0.000 0.002 0.000 LATT -7 SYMM - X, Y, - Z SFAC C H N S CO NI UNIT 608 352 160 64 16 16 V = 14427.12 F(000) = 7024.0 Mu = 1.26 mm-1 Cell Wt = 13832.58 Rho = 1.592 MERG 2 OMIT -3.00 55.00 TWIN BASF 0.47895 shel 7 0.77 SADI 0.02 S201 C201 S202 S202 S301 C301 S302 C302 S303 C303 S304 C304 SADI 0.02 S201 C201 S202 S202 S311 C311 S312 C312 S313 C313 S314 C314 SADI 0.02 S201 C201 S202 S202 S321 C321 S322 C322 S323 C323 S324 C324 SADI 0.02 S201 C201 S202 S202 S331 C331 S332 C332 S333 C333 S334 C334 simu 0.015 delu FMAP 2 PLAN 10 SIZE 0.08 0.16 0.20 ACTA BOND $H WGHT 0.03730 62.14240 L.S. 15 TEMP -153.00 FVAR 0.04293 0.96860 0.89803 0.59612 0.52969 MOLE 1 C1 1 0.538359 0.347691 0.103413 11.00000 0.04337 0.05291 = 0.01986 -0.00021 -0.00470 0.00270 AFIX 43 H1 2 0.535748 0.308908 0.115513 11.00000 -1.20000 AFIX 0 C2 1 0.553648 0.362587 0.038375 11.00000 0.05345 0.07705 = 0.02855 0.00174 0.00269 0.00645 AFIX 43 H2 2 0.562693 0.333591 0.008399 11.00000 -1.20000 AFIX 0 C3 1 0.556158 0.418766 0.015612 11.00000 0.04824 0.08860 = 0.01563 0.00464 0.00922 -0.00318 AFIX 43 H3 2 0.564716 0.428234 -0.030939 11.00000 -1.20000 AFIX 0 C4 1 0.545883 0.459181 0.062666 11.00000 0.04386 0.06552 = 0.01813 0.01051 0.00701 -0.00137 AFIX 43 H4 2 0.548689 0.498065 0.051318 11.00000 -1.20000 AFIX 0 C5 1 0.530640 0.442367 0.130157 11.00000 0.03503 0.05162 = 0.00877 0.00197 0.00080 -0.00126 C6 1 0.518931 0.484410 0.182770 11.00000 0.03203 0.04792 = 0.01384 0.00725 -0.00161 -0.00015 C7 1 0.520308 0.540363 0.176663 11.00000 0.03291 0.05037 = 0.02474 0.00617 0.00541 0.00540 AFIX 43 H7 2 0.529877 0.556965 0.134535 11.00000 -1.20000 AFIX 0 C8 1 0.507335 0.576018 0.233724 11.00000 0.03299 0.03296 = 0.04046 0.00472 -0.00448 -0.00119 AFIX 43 H8 2 0.508586 0.616000 0.229775 11.00000 -1.20000 AFIX 0 C9 1 0.492598 0.550312 0.296170 11.00000 0.03064 0.04737 = 0.03146 -0.00531 -0.00192 -0.00858 AFIX 43 H9 2 0.483893 0.572442 0.334842 11.00000 -1.20000 AFIX 0 C10 1 0.491512 0.492334 0.298086 11.00000 0.03661 0.04324 = 0.01736 -0.00386 -0.00008 -0.00129 C11 1 0.477724 0.457866 0.355649 11.00000 0.02817 0.04237 = 0.01713 -0.00747 0.00177 -0.00319 C12 1 0.459992 0.483255 0.414035 11.00000 0.04165 0.04540 = 0.02209 0.00049 0.00193 -0.00380 AFIX 43 H12 2 0.456727 0.523104 0.415202 11.00000 -1.20000 AFIX 0 C13 1 0.447316 0.449571 0.469895 11.00000 0.04554 0.04217 = 0.03023 0.00158 0.00320 -0.00688 AFIX 43 H13 2 0.438336 0.465866 0.512808 11.00000 -1.20000 AFIX 0 C14 1 0.448359 0.389585 0.460080 11.00000 0.04364 0.04902 = 0.02656 0.00872 0.00552 -0.00769 AFIX 43 H14 2 0.438087 0.364814 0.494208 11.00000 -1.20000 AFIX 0 C15 1 0.465335 0.367996 0.397331 11.00000 0.04547 0.05101 = 0.03104 0.00563 0.00312 -0.00237 AFIX 43 H15 2 0.467104 0.328320 0.390379 11.00000 -1.20000 AFIX 0 C16 1 0.582852 0.395156 0.353260 11.00000 0.04370 0.05104 = 0.02383 0.00104 -0.00174 -0.00721 AFIX 43 H16 2 0.577101 0.433846 0.342690 11.00000 -1.20000 AFIX 0 C17 1 0.615636 0.382109 0.401726 11.00000 0.03785 0.05751 = 0.04134 -0.00311 -0.00919 -0.01077 AFIX 43 H17 2 0.633131 0.410922 0.422544 11.00000 -1.20000 AFIX 0 C18 1 0.622731 0.327913 0.419458 11.00000 0.02898 0.06646 = 0.03717 0.01251 0.00272 -0.00387 AFIX 43 H18 2 0.643969 0.318188 0.457008 11.00000 -1.20000 AFIX 0 C19 1 0.598232 0.284058 0.381748 11.00000 0.02440 0.05824 = 0.02111 0.00654 0.00912 0.01068 AFIX 43 H19 2 0.604238 0.245077 0.388985 11.00000 -1.20000 AFIX 0 C20 1 0.566051 0.302136 0.335270 11.00000 0.02733 0.04046 = 0.02919 -0.00096 0.00785 0.00182 C21 1 0.536900 0.262666 0.293322 11.00000 0.03398 0.03964 = 0.02777 0.00151 0.00285 -0.00002 C22 1 0.543278 0.205295 0.285876 11.00000 0.02536 0.04257 = 0.03293 0.00098 0.02396 0.00074 AFIX 43 H22 2 0.566459 0.187907 0.310738 11.00000 -1.20000 AFIX 0 C23 1 0.515014 0.173848 0.241258 11.00000 0.02421 0.03675 = 0.05118 -0.00214 0.02219 -0.00009 AFIX 43 H23 2 0.517974 0.134048 0.237831 11.00000 -1.20000 AFIX 0 C24 1 0.482656 0.199969 0.201852 11.00000 0.02707 0.03197 = 0.03555 -0.01030 0.02025 -0.00272 AFIX 43 H24 2 0.463556 0.178961 0.169845 11.00000 -1.20000 AFIX 0 C25 1 0.478736 0.259077 0.210512 11.00000 0.02957 0.03229 = 0.02082 0.00623 0.00446 -0.00033 C26 1 0.444415 0.294959 0.172926 11.00000 0.03561 0.03467 = 0.02048 0.00537 0.00046 -0.00243 C27 1 0.413178 0.270271 0.125934 11.00000 0.03871 0.03654 = 0.02640 -0.00038 0.00430 -0.00499 AFIX 43 H27 2 0.411582 0.231167 0.113880 11.00000 -1.20000 AFIX 0 C28 1 0.384004 0.310787 0.098257 11.00000 0.03566 0.05414 = 0.02684 -0.00461 -0.01029 -0.00172 AFIX 43 H28 2 0.361973 0.298636 0.064058 11.00000 -1.20000 AFIX 0 C29 1 0.386401 0.366295 0.118839 11.00000 0.03725 0.04693 = 0.03525 0.00526 -0.00456 0.00639 AFIX 43 H29 2 0.366315 0.392296 0.100058 11.00000 -1.20000 AFIX 0 C30 1 0.419209 0.383877 0.168305 11.00000 0.03786 0.04044 = 0.02596 0.00808 -0.00018 0.00279 AFIX 43 H30 2 0.420736 0.422123 0.184560 11.00000 -1.20000 AFIX 0 N1 3 0.527180 0.387842 0.149569 11.00000 0.03374 0.05146 = 0.01721 0.00215 0.00317 0.00103 N2 3 0.503507 0.458365 0.241254 11.00000 0.04165 0.04794 = 0.01567 0.00347 0.00296 0.00790 N3 3 0.478571 0.402864 0.348971 11.00000 0.03625 0.04650 = 0.01815 -0.00370 0.00198 -0.01391 N16 3 0.559728 0.358240 0.321697 11.00000 0.03628 0.03830 = 0.02544 0.00657 -0.00265 -0.00299 N17 3 0.505862 0.289540 0.252530 11.00000 0.04000 0.03184 = 0.01999 0.00304 -0.00038 -0.00138 N18 3 0.447346 0.349980 0.192470 11.00000 0.03880 0.03307 = 0.02241 0.00300 -0.00196 -0.00341 CO1 5 0.503513 0.374240 0.252171 11.00000 0.03330 0.03622 = 0.02083 0.00011 -0.00170 -0.00009 MOLE 2 C31 1 0.332635 0.191570 0.729355 11.00000 0.03901 0.03028 = 0.03126 -0.00705 0.00614 0.01064 AFIX 43 H31 2 0.328358 0.152511 0.718999 11.00000 -1.20000 AFIX 0 C32 1 0.365499 0.207507 0.778290 11.00000 0.03102 0.05405 = 0.02381 -0.00324 0.01530 0.01046 AFIX 43 H32 2 0.383474 0.180031 0.801259 11.00000 -1.20000 AFIX 0 C33 1 0.371637 0.265273 0.793178 11.00000 0.03943 0.05901 = 0.02718 -0.01020 0.00664 -0.00590 AFIX 43 H33 2 0.394590 0.277365 0.824921 11.00000 -1.20000 AFIX 0 C34 1 0.345974 0.302439 0.763633 11.00000 0.04823 0.04014 = 0.03115 -0.01084 0.01095 -0.00775 AFIX 43 H34 2 0.349156 0.340995 0.777967 11.00000 -1.20000 AFIX 0 C35 1 0.313132 0.286163 0.710044 11.00000 0.04430 0.02821 = 0.03314 -0.01175 0.00889 -0.00349 C36 1 0.285604 0.324054 0.666390 11.00000 0.04131 0.02742 = 0.04386 -0.01507 0.01378 -0.00038 C37 1 0.289024 0.382653 0.665971 11.00000 0.06822 0.02758 = 0.06635 -0.01381 -0.00043 -0.00399 AFIX 43 H37 2 0.310183 0.401769 0.695273 11.00000 -1.20000 AFIX 0 C38 1 0.259415 0.411769 0.619779 11.00000 0.07825 0.03248 = 0.07142 -0.00104 0.01060 0.00453 AFIX 43 H38 2 0.261986 0.451477 0.614273 11.00000 -1.20000 AFIX 0 C39 1 0.227093 0.385667 0.582397 11.00000 0.08407 0.03296 = 0.04725 0.01049 -0.00153 0.00784 AFIX 43 H39 2 0.206967 0.406855 0.553212 11.00000 -1.20000 AFIX 0 C40 1 0.224332 0.328086 0.587940 11.00000 0.05962 0.02786 = 0.04116 0.01597 0.00343 0.01216 C41 1 0.192659 0.293848 0.550715 11.00000 0.04486 0.03214 = 0.02889 0.01395 0.01437 0.01875 C42 1 0.159821 0.312544 0.499886 11.00000 0.04733 0.03871 = 0.03738 0.02343 0.01698 0.02389 AFIX 43 H42 2 0.158768 0.351462 0.486736 11.00000 -1.20000 AFIX 0 C43 1 0.130477 0.279849 0.469317 11.00000 0.03914 0.06147 = 0.03577 0.01508 0.01970 0.01773 AFIX 43 H43 2 0.108520 0.294947 0.437486 11.00000 -1.20000 AFIX 0 C44 1 0.133330 0.222204 0.486060 11.00000 0.02394 0.05903 = 0.04402 0.00617 0.00915 0.00301 AFIX 43 H44 2 0.113293 0.196825 0.465146 11.00000 -1.20000 AFIX 0 C45 1 0.165277 0.202833 0.532849 11.00000 0.03279 0.04758 = 0.04237 0.00960 0.01005 -0.00561 AFIX 43 H45 2 0.167071 0.163489 0.543328 11.00000 -1.20000 AFIX 0 C46 1 0.283566 0.237385 0.480134 11.00000 0.02975 0.04871 = 0.03746 -0.00205 0.00505 0.01330 AFIX 43 H46 2 0.279387 0.276257 0.489682 11.00000 -1.20000 AFIX 0 C47 1 0.299635 0.225792 0.416504 11.00000 0.02903 0.06759 = 0.04355 0.00542 0.00430 0.01118 AFIX 43 H47 2 0.306108 0.254451 0.383229 11.00000 -1.20000 AFIX 0 C48 1 0.305728 0.169291 0.404326 11.00000 0.05122 0.07301 = 0.02859 -0.01502 0.00250 0.01869 AFIX 43 H48 2 0.318109 0.157893 0.362579 11.00000 -1.20000 AFIX 0 C49 1 0.294023 0.129026 0.452190 11.00000 0.04272 0.04713 = 0.03477 -0.01363 -0.01716 0.01786 AFIX 43 H49 2 0.296676 0.090036 0.441283 11.00000 -1.20000 AFIX 0 C50 1 0.279024 0.144569 0.513606 11.00000 0.03145 0.03251 = 0.03820 -0.00931 -0.01546 0.01322 C51 1 0.264487 0.107026 0.569849 11.00000 0.03103 0.01938 = 0.04338 -0.00324 -0.01859 0.01069 C52 1 0.266771 0.046847 0.566644 11.00000 0.03329 0.02639 = 0.05700 -0.01037 -0.02407 0.00604 AFIX 43 H52 2 0.277755 0.028292 0.527463 11.00000 -1.20000 AFIX 0 C53 1 0.253054 0.018138 0.620127 11.00000 0.04064 0.02370 = 0.07159 0.00308 -0.01990 -0.00393 AFIX 43 H53 2 0.253976 -0.021978 0.618899 11.00000 -1.20000 AFIX 0 C54 1 0.238153 0.042951 0.675067 11.00000 0.03665 0.02821 = 0.06410 0.00770 -0.02200 -0.01155 AFIX 43 H54 2 0.228341 0.021344 0.713035 11.00000 -1.20000 AFIX 0 C55 1 0.237043 0.102831 0.676428 11.00000 0.02828 0.02825 = 0.04917 0.00402 -0.01515 -0.00698 C56 1 0.220808 0.136714 0.735785 11.00000 0.02650 0.04002 = 0.04305 0.00393 -0.00859 -0.00976 C57 1 0.206701 0.116396 0.796053 11.00000 0.04753 0.05790 = 0.04462 0.00936 -0.00862 -0.01115 AFIX 43 H57 2 0.206209 0.076972 0.805920 11.00000 -1.20000 AFIX 0 C58 1 0.192797 0.155426 0.843612 11.00000 0.04003 0.08633 = 0.05068 0.01091 -0.00113 -0.00024 AFIX 43 H58 2 0.178895 0.142364 0.882517 11.00000 -1.20000 AFIX 0 C59 1 0.198343 0.210214 0.836325 11.00000 0.05374 0.08552 = 0.05818 -0.00470 0.00653 0.01074 AFIX 43 H59 2 0.190721 0.236223 0.871963 11.00000 -1.20000 AFIX 0 C60 1 0.215123 0.228361 0.776944 11.00000 0.03556 0.05091 = 0.05346 -0.00899 -0.00237 0.00456 AFIX 43 H60 2 0.219438 0.267886 0.773569 11.00000 -1.20000 AFIX 0 N31 3 0.304951 0.231339 0.693871 11.00000 0.03317 0.03517 = 0.02762 -0.00330 0.00556 0.00613 N32 3 0.253219 0.298214 0.630178 11.00000 0.04374 0.02327 = 0.04026 0.00359 0.01236 0.00736 N33 3 0.195729 0.238338 0.566374 11.00000 0.03301 0.03037 = 0.03257 0.01432 0.00832 0.00749 N46 3 0.272962 0.201370 0.530654 11.00000 0.03194 0.01873 = 0.03920 0.00057 -0.00969 0.01341 N47 3 0.250528 0.131231 0.625070 11.00000 0.03226 0.01838 = 0.03041 -0.00070 -0.02372 0.00512 N48 3 0.226452 0.195683 0.721514 11.00000 0.03714 0.03502 = 0.03971 -0.00352 -0.00884 0.00002 CO2 5 0.250251 0.214324 0.628147 11.00000 0.03484 0.01525 = 0.03158 -0.00021 -0.00064 0.00255 MOLE 3 C61 1 0.330292 0.203069 0.216832 11.00000 0.04279 0.03057 = 0.03377 -0.00556 0.00182 0.00409 AFIX 43 H61 2 0.327642 0.163801 0.206284 11.00000 -1.20000 AFIX 0 C62 1 0.363196 0.221519 0.262072 11.00000 0.03341 0.04944 = 0.04407 -0.00060 0.00725 0.00013 AFIX 43 H62 2 0.383787 0.195752 0.278880 11.00000 -1.20000 AFIX 0 C63 1 0.366525 0.278315 0.283583 11.00000 0.03708 0.04737 = 0.03581 -0.00589 0.01519 -0.00866 AFIX 43 H63 2 0.388292 0.292007 0.317219 11.00000 -1.20000 AFIX 0 C64 1 0.336648 0.312837 0.253368 11.00000 0.04628 0.02858 = 0.03673 -0.01855 0.01614 -0.01346 AFIX 43 H64 2 0.338135 0.351536 0.267591 11.00000 -1.20000 AFIX 0 C65 1 0.304401 0.295962 0.203718 11.00000 0.03628 0.02719 = 0.02506 -0.01335 0.01835 -0.01155 C66 1 0.273687 0.331664 0.167745 11.00000 0.04248 0.02721 = 0.03793 -0.00913 0.01713 -0.00817 C67 1 0.272472 0.389362 0.172532 11.00000 0.05610 0.02935 = 0.05365 -0.00744 0.00448 -0.00079 AFIX 43 H67 2 0.293057 0.409783 0.201600 11.00000 -1.20000 AFIX 0 C68 1 0.239931 0.417433 0.133242 11.00000 0.06261 0.02752 = 0.07685 0.00588 0.00244 0.00327 AFIX 43 H68 2 0.237288 0.457125 0.138791 11.00000 -1.20000 AFIX 0 C69 1 0.211929 0.388063 0.086930 11.00000 0.05827 0.02496 = 0.07335 0.01153 -0.00520 0.00913 AFIX 43 H69 2 0.191647 0.407698 0.055936 11.00000 -1.20000 AFIX 0 C70 1 0.213366 0.329202 0.085542 11.00000 0.03956 0.02092 = 0.04013 0.01248 0.01606 0.00946 C71 1 0.185624 0.291640 0.043818 11.00000 0.04049 0.03027 = 0.03308 0.00720 0.01535 0.00500 C72 1 0.153435 0.309298 -0.012758 11.00000 0.04310 0.03284 = 0.05144 0.02114 0.00604 0.01412 AFIX 43 H72 2 0.152183 0.347417 -0.029547 11.00000 -1.20000 AFIX 0 C73 1 0.126139 0.273579 -0.040976 11.00000 0.04095 0.04450 = 0.03207 0.00469 0.00991 0.02082 AFIX 43 H73 2 0.103343 0.286164 -0.072767 11.00000 -1.20000 AFIX 0 C74 1 0.131589 0.216125 -0.022816 11.00000 0.03396 0.04426 = 0.03897 0.00070 0.00943 0.00139 AFIX 43 H74 2 0.113066 0.189027 -0.044922 11.00000 -1.20000 AFIX 0 C75 1 0.164111 0.198491 0.027614 11.00000 0.03345 0.02998 = 0.03414 0.00098 0.00231 0.00258 AFIX 43 H75 2 0.166814 0.159600 0.040454 11.00000 -1.20000 AFIX 0 C76 1 0.283751 0.226199 -0.026048 11.00000 0.04889 0.04183 = 0.04234 0.00013 0.00336 0.00589 AFIX 43 H76 2 0.281868 0.265951 -0.019980 11.00000 -1.20000 AFIX 0 C77 1 0.299438 0.208275 -0.086071 11.00000 0.04554 0.06540 = 0.05070 -0.00201 0.00960 0.00443 AFIX 43 H77 2 0.307294 0.233795 -0.122053 11.00000 -1.20000 AFIX 0 C78 1 0.303349 0.153099 -0.092338 11.00000 0.04445 0.06513 = 0.05538 -0.01603 0.00724 0.00102 AFIX 43 H78 2 0.316409 0.139062 -0.131880 11.00000 -1.20000 AFIX 0 C79 1 0.289694 0.115310 -0.045254 11.00000 0.03447 0.04462 = 0.05494 -0.01398 -0.01002 0.01732 AFIX 43 H79 2 0.290630 0.075760 -0.053971 11.00000 -1.20000 AFIX 0 C80 1 0.274681 0.136657 0.014708 11.00000 0.03146 0.03023 = 0.04555 -0.00002 -0.01080 0.01285 C81 1 0.259867 0.102690 0.075615 11.00000 0.02727 0.01726 = 0.04844 -0.00707 -0.01526 0.00594 C82 1 0.259611 0.044028 0.080739 11.00000 0.03749 0.01799 = 0.06559 -0.00661 -0.03158 0.01079 AFIX 43 H82 2 0.270369 0.022649 0.043674 11.00000 -1.20000 AFIX 0 C83 1 0.245358 0.017323 0.133789 11.00000 0.04242 0.00733 = 0.08562 -0.00725 -0.03370 -0.00627 AFIX 43 H83 2 0.244577 -0.022814 0.133831 11.00000 -1.20000 AFIX 0 C84 1 0.231759 0.046416 0.188446 11.00000 0.03157 0.01624 = 0.06745 0.00914 -0.03238 -0.01002 AFIX 43 H84 2 0.221270 0.027628 0.228029 11.00000 -1.20000 AFIX 0 C85 1 0.233480 0.107298 0.185558 11.00000 0.02038 0.01785 = 0.04608 0.00069 -0.01453 -0.00641 C86 1 0.219414 0.145364 0.244076 11.00000 0.01905 0.02484 = 0.04582 0.00436 -0.00580 -0.01016 C87 1 0.205926 0.128393 0.305061 11.00000 0.03063 0.04231 = 0.04655 0.00487 -0.00742 -0.01109 AFIX 43 H87 2 0.204750 0.089222 0.316175 11.00000 -1.20000 AFIX 0 C88 1 0.193187 0.168748 0.353986 11.00000 0.04654 0.06092 = 0.04120 0.00060 0.00522 -0.00998 AFIX 43 H88 2 0.181518 0.156431 0.396181 11.00000 -1.20000 AFIX 0 C89 1 0.197204 0.224126 0.342177 11.00000 0.04287 0.05994 = 0.04610 -0.01379 0.01884 -0.00980 AFIX 43 H89 2 0.190626 0.251529 0.377065 11.00000 -1.20000 AFIX 0 C90 1 0.211090 0.239155 0.278121 11.00000 0.03673 0.03155 = 0.04687 -0.00932 0.01094 -0.00221 AFIX 43 H90 2 0.212567 0.278314 0.267143 11.00000 -1.20000 AFIX 0 N61 3 0.300019 0.240017 0.185065 11.00000 0.03500 0.02515 = 0.03515 -0.01545 0.00984 0.00479 N62 3 0.244731 0.304121 0.124492 11.00000 0.03597 0.02011 = 0.03626 0.00247 0.01818 0.00080 N63 3 0.193022 0.237159 0.059884 11.00000 0.03876 0.02568 = 0.03182 0.00786 0.00462 0.00355 N76 3 0.270477 0.194125 0.026174 11.00000 0.03980 0.02502 = 0.04151 0.00017 -0.00024 0.00901 N77 3 0.246136 0.130188 0.129267 11.00000 0.02802 0.01422 = 0.04228 -0.00091 -0.01067 -0.00231 N78 3 0.222983 0.202090 0.228794 11.00000 0.03637 0.02123 = 0.03261 -0.00352 -0.00007 -0.00551 CO3 5 0.246234 0.217109 0.125240 11.00000 0.03249 0.00996 = 0.03033 -0.00278 0.00085 0.00298 MOLE 4 C91 1 -0.035651 0.356472 0.143224 11.00000 0.03685 0.05242 = 0.03338 0.00191 -0.00131 -0.01279 AFIX 43 H91 2 -0.033295 0.317426 0.132330 11.00000 -1.20000 AFIX 0 C92 1 -0.051362 0.373927 0.207067 11.00000 0.03370 0.08423 = 0.03281 0.01378 0.00664 -0.00854 AFIX 43 H92 2 -0.059464 0.346347 0.240202 11.00000 -1.20000 AFIX 0 C93 1 -0.055449 0.431872 0.223374 11.00000 0.04689 0.09487 = 0.03318 -0.01027 0.01973 -0.00370 AFIX 43 H93 2 -0.065624 0.443621 0.267487 11.00000 -1.20000 AFIX 0 C94 1 -0.044380 0.470325 0.174017 11.00000 0.03577 0.06686 = 0.04457 -0.01723 0.01415 -0.00347 AFIX 43 H94 2 -0.047956 0.509680 0.181108 11.00000 -1.20000 AFIX 0 C95 1 -0.027189 0.449670 0.111100 11.00000 0.02848 0.05226 = 0.02536 -0.01761 0.00239 -0.00680 C96 1 -0.014536 0.488295 0.057469 11.00000 0.02183 0.05019 = 0.02523 -0.01689 -0.00144 -0.00605 C97 1 -0.014317 0.546219 0.058171 11.00000 0.04083 0.04683 = 0.04889 -0.01840 -0.00820 -0.00382 AFIX 43 H97 2 -0.023922 0.565525 0.098330 11.00000 -1.20000 AFIX 0 C98 1 0.000000 0.578524 0.000000 10.50000 0.04636 0.05060 = 0.05979 0.00000 -0.01162 0.00000 AFIX 43 H98 2 0.000000 0.618678 0.000000 10.50000 -1.20000 AFIX 0 C101 1 0.082106 0.394785 0.095019 11.00000 0.04463 0.05473 = 0.02704 0.01034 -0.00199 -0.00078 AFIX 43 H101 2 0.078909 0.433687 0.082550 11.00000 -1.20000 AFIX 0 C102 1 0.114917 0.378750 0.145130 11.00000 0.04257 0.07624 = 0.04295 0.00833 -0.00660 0.00014 AFIX 43 H102 2 0.133537 0.406171 0.165950 11.00000 -1.20000 AFIX 0 C103 1 0.119833 0.324013 0.163556 11.00000 0.03340 0.07807 = 0.02960 0.01194 0.00222 0.01054 AFIX 43 H103 2 0.141332 0.312408 0.199411 11.00000 -1.20000 AFIX 0 C104 1 0.092360 0.283337 0.128637 11.00000 0.03555 0.05542 = 0.02332 0.00621 0.01474 0.02022 AFIX 43 H104 2 0.095459 0.243926 0.137714 11.00000 -1.20000 AFIX 0 C105 1 0.060863 0.305343 0.080588 11.00000 0.02693 0.04945 = 0.02371 0.00210 0.01047 0.00317 C106 1 0.029152 0.267394 0.041925 11.00000 0.03055 0.04485 = 0.02186 -0.00492 0.01739 0.00677 C107 1 0.030430 0.209846 0.040070 11.00000 0.07405 0.04320 = 0.05291 -0.00756 -0.00529 0.01758 AFIX 43 H107 2 0.052380 0.190502 0.066483 11.00000 -1.20000 AFIX 0 C108 1 0.000000 0.179237 0.000000 10.50000 0.10184 0.03225 = 0.09064 0.00000 -0.01934 0.00000 AFIX 43 H108 2 0.000000 0.139084 0.000000 10.50000 -1.20000 AFIX 0 N91 3 -0.023968 0.395876 0.097653 11.00000 0.02879 0.05073 = 0.01506 -0.00443 0.00337 -0.00931 N92 3 0.000000 0.459937 0.000000 10.50000 0.03251 0.04172 = 0.02633 0.00000 0.01329 0.00000 N101 3 0.056723 0.360883 0.065660 11.00000 0.03274 0.04291 = 0.01868 0.00520 0.00687 0.00377 N102 3 0.000000 0.295958 0.000000 10.50000 0.03382 0.04042 = 0.01306 0.00000 0.00587 0.00000 CO4 5 0.000000 0.378411 0.000000 10.50000 0.02645 0.04502 = 0.01531 0.00000 0.00422 0.00000 MOLE 5 SAME C91 > CO4 C111 1 0.036201 0.356738 0.353605 11.00000 0.03744 0.06709 = 0.02310 -0.00394 0.00011 -0.01194 AFIX 43 H111 2 0.033941 0.317524 0.363559 11.00000 -1.20000 AFIX 0 C112 1 0.052059 0.374005 0.288270 11.00000 0.03930 0.08843 = 0.02056 -0.01020 -0.00044 -0.01115 AFIX 43 H112 2 0.061022 0.346731 0.255692 11.00000 -1.20000 AFIX 0 C113 1 0.054367 0.433048 0.272126 11.00000 0.04634 0.09601 = 0.02962 0.01195 -0.00060 -0.02014 AFIX 43 H113 2 0.063763 0.446084 0.227817 11.00000 -1.20000 AFIX 0 C114 1 0.042528 0.469746 0.322941 11.00000 0.05287 0.07216 = 0.03793 0.02374 -0.00387 -0.00893 AFIX 43 H114 2 0.044801 0.509295 0.315460 11.00000 -1.20000 AFIX 0 C115 1 0.026612 0.449174 0.387848 11.00000 0.04845 0.06421 = 0.01911 0.01527 -0.00007 -0.00614 C116 1 0.013521 0.487187 0.443188 11.00000 0.03930 0.05494 = 0.03111 0.01214 -0.00911 -0.00088 C117 1 0.013776 0.544930 0.440339 11.00000 0.05114 0.05769 = 0.04749 0.01941 -0.02246 -0.00601 AFIX 43 H117 2 0.022942 0.563868 0.399437 11.00000 -1.20000 AFIX 0 C118 1 0.000000 0.576815 0.500000 10.50000 0.05718 0.05906 = 0.07482 0.00000 -0.03859 0.00000 AFIX 43 H118 2 0.000000 0.616969 0.500000 10.50000 -1.20000 AFIX 0 C121 1 -0.080915 0.388573 0.406875 11.00000 0.03688 0.04069 = 0.03991 -0.01416 0.01129 0.00613 AFIX 43 H121 2 -0.076831 0.427230 0.419996 11.00000 -1.20000 AFIX 0 C122 1 -0.113993 0.374585 0.357856 11.00000 0.03502 0.05517 = 0.03673 -0.00381 0.00723 0.00046 AFIX 43 H122 2 -0.132672 0.402493 0.338838 11.00000 -1.20000 AFIX 0 C123 1 -0.118911 0.319999 0.337864 11.00000 0.04125 0.05954 = 0.02596 -0.00650 -0.00572 -0.00403 AFIX 43 H123 2 -0.140807 0.309326 0.302330 11.00000 -1.20000 AFIX 0 C124 1 -0.091736 0.277932 0.369235 11.00000 0.05582 0.04246 = 0.01453 0.00087 0.00654 -0.00737 AFIX 43 H124 2 -0.095133 0.238923 0.357570 11.00000 -1.20000 AFIX 0 C125 1 -0.060122 0.298130 0.417825 11.00000 0.04774 0.03502 = 0.02404 0.00084 0.01049 0.00098 C126 1 -0.028873 0.259529 0.457480 11.00000 0.07820 0.03209 = 0.02427 0.00136 -0.01008 0.00306 C127 1 -0.029981 0.201427 0.456529 11.00000 0.14602 0.02596 = 0.05634 0.00018 -0.04892 -0.00540 AFIX 43 H127 2 -0.050777 0.181862 0.426818 11.00000 -1.20000 AFIX 0 C128 1 0.000000 0.171991 0.500000 10.50000 0.17199 0.01794 = 0.07122 0.00000 -0.06140 0.00000 AFIX 43 H128 2 0.000000 0.131837 0.500000 10.50000 -1.20000 AFIX 0 N111 3 0.024385 0.394152 0.401406 11.00000 0.03751 0.05762 = 0.00613 0.00466 -0.00073 -0.00224 N112 3 0.000000 0.455844 0.500000 10.50000 0.03613 0.04109 = 0.02318 0.00000 -0.00728 0.00000 N121 3 -0.055760 0.353186 0.435346 11.00000 0.04200 0.03387 = 0.02163 -0.00023 0.00810 -0.00567 N122 3 0.000000 0.289634 0.500000 10.50000 0.07008 0.03043 = 0.01433 0.00000 -0.00064 0.00000 CO5 5 0.000000 0.373128 0.500000 10.50000 0.04443 0.04020 = 0.01485 0.00000 0.00506 0.00000 MOLE 6 C201 1 0.651476 -0.034130 0.365157 11.00000 0.02880 0.04544 = 0.02214 0.00661 0.00220 -0.00175 C202 1 0.648443 0.014573 0.324968 11.00000 0.04540 0.04239 = 0.02259 0.01984 -0.00577 -0.01238 C203 1 0.580662 0.140289 0.564484 11.00000 0.03726 0.02769 = 0.02579 -0.00786 -0.00532 -0.00524 C204 1 0.581925 0.092578 0.606693 11.00000 0.03254 0.03864 = 0.01494 -0.01133 -0.00885 -0.00463 C205 1 0.666367 -0.083198 0.340100 11.00000 0.04694 0.05648 = 0.01706 0.00619 -0.00117 0.00157 C206 1 0.663665 0.017657 0.251725 11.00000 0.04174 0.06614 = 0.01928 0.01326 -0.00434 -0.00683 C207 1 0.561769 0.190986 0.587369 11.00000 0.04919 0.04060 = 0.04093 -0.00297 -0.00477 0.00466 C208 1 0.563407 0.088167 0.672835 11.00000 0.03632 0.04438 = 0.03255 -0.01029 -0.00513 0.00490 N201 3 0.679565 -0.124568 0.317801 11.00000 0.06074 0.07435 = 0.04905 -0.01489 0.00718 0.01572 N202 3 0.677478 0.021713 0.197853 11.00000 0.06269 0.10599 = 0.03318 0.01467 0.01229 -0.00860 N203 3 0.545802 0.230500 0.605048 11.00000 0.08955 0.05398 = 0.05839 -0.01889 -0.01148 0.02325 N204 3 0.546901 0.084026 0.724346 11.00000 0.04891 0.04657 = 0.03680 0.00308 0.00875 0.01957 S201 4 0.637168 -0.032642 0.454889 11.00000 0.03889 0.02601 = 0.02086 0.00483 0.00576 -0.00078 S202 4 0.629615 0.076616 0.356038 11.00000 0.04425 0.04363 = 0.02858 0.02066 -0.00059 -0.00587 S203 4 0.598162 0.141019 0.477982 11.00000 0.05345 0.02753 = 0.03271 0.00897 -0.00205 -0.00366 S204 4 0.604308 0.032771 0.578690 11.00000 0.03038 0.03055 = 0.02217 0.00144 0.00148 0.00285 NI66 6 0.617935 0.054484 0.467528 11.00000 0.03045 0.02549 = 0.02344 0.00748 -0.00225 -0.00268 MOLE 7 PART 1 SAME C201 > NI66 C211 1 0.397163 1.072955 0.948577 31.00000 0.02655 0.03614 = 0.02608 0.00524 -0.00294 -0.00603 C212 1 0.401523 1.119677 0.992964 31.00000 0.02824 0.03596 = 0.03181 0.00236 -0.00152 -0.00200 C213 1 0.329109 1.000238 1.234350 31.00000 0.03157 0.03019 = 0.03779 -0.00161 0.00681 -0.00228 C214 1 0.326456 0.951496 1.191774 31.00000 0.02714 0.02150 = 0.03914 -0.00060 -0.00120 0.00018 C215 1 0.413444 1.066990 0.883443 31.00000 0.02114 0.03623 = 0.03403 -0.00042 0.00031 -0.00816 C216 1 0.419010 1.172528 0.967605 31.00000 0.03338 0.03524 = 0.02706 -0.00525 -0.00062 0.00452 C217 1 0.311204 1.004501 1.301870 31.00000 0.02711 0.01530 = 0.03935 0.00291 -0.00025 -0.00561 C218 1 0.307243 0.903715 1.215665 31.00000 0.03396 0.02315 = 0.04609 -0.00735 -0.00409 0.00138 N211 3 0.427852 1.062431 0.828022 31.00000 0.02776 0.06276 = 0.02950 -0.00471 -0.00465 -0.01221 N212 3 0.432327 1.212455 0.947750 31.00000 0.06169 0.04365 = 0.03077 0.00071 -0.00534 -0.00198 N213 3 0.295238 1.008636 1.354304 31.00000 0.03019 0.04754 = 0.03627 0.00030 0.00152 -0.00251 N214 3 0.291720 0.864057 1.233862 31.00000 0.05224 0.03013 = 0.06399 -0.01922 0.00796 -0.01633 S211 4 0.377862 1.012425 0.985173 31.00000 0.03699 0.03309 = 0.03240 -0.00415 0.00145 -0.00391 S212 4 0.386972 1.122115 1.082143 31.00000 0.04245 0.03036 = 0.02486 0.00434 0.00015 -0.00277 S213 4 0.352751 1.059964 1.206858 31.00000 0.03707 0.02402 = 0.02735 -0.00276 0.00173 -0.00455 S214 4 0.345396 0.950854 1.107476 31.00000 0.03915 0.02411 = 0.04253 -0.00827 0.00435 -0.00180 NI77 6 0.365893 1.036978 1.095753 31.00000 0.02502 0.02616 = 0.02307 -0.00080 -0.00176 0.00113 PART 2 SAME 0.01 C211 > NI77 C311 1 0.418970 1.088979 0.880109 -31.00000 0.02584 0.03944 = 0.02737 -0.00025 0.00362 -0.00665 C312 1 0.424590 1.135250 0.925375 -31.00000 0.02966 0.03726 = 0.02637 0.00276 0.00268 -0.00490 C313 1 0.347825 1.022245 1.164748 -31.00000 0.02913 0.01890 = 0.03170 0.00137 0.00817 -0.00692 C314 1 0.346406 0.972056 1.125349 -31.00000 0.02821 0.01813 = 0.03756 -0.00050 0.00408 -0.00035 C315 1 0.437875 1.081076 0.818447 -31.00000 0.02281 0.04078 = 0.02944 -0.00249 0.00549 -0.01031 C316 1 0.440655 1.188723 0.898455 -31.00000 0.03210 0.03660 = 0.02922 0.00032 0.00917 -0.00226 C317 1 0.329227 1.028070 1.231403 -31.00000 0.03158 0.02140 = 0.03213 0.00267 0.00887 -0.00850 C318 1 0.329625 0.924277 1.155210 -31.00000 0.03184 0.01929 = 0.03996 -0.00042 0.00308 -0.00043 N311 3 0.457361 1.074242 0.770341 -31.00000 0.02739 0.03286 = 0.03667 -0.02375 0.00640 -0.00416 N312 3 0.460091 1.226158 0.890277 -31.00000 0.05531 0.02104 = 0.03877 -0.00380 0.01659 -0.00215 N313 3 0.320047 1.031551 1.291035 -31.00000 0.03319 0.04502 = 0.03878 0.00291 0.01361 -0.00139 N314 3 0.312120 0.888723 1.179148 -31.00000 0.02961 0.02867 = 0.04120 -0.00498 0.00551 -0.00647 S311 4 0.396333 1.030213 0.914080 -31.00000 0.02148 0.04364 = 0.04626 -0.00622 0.01937 -0.00484 S312 4 0.403985 1.141310 1.008492 -31.00000 0.02253 0.02432 = 0.03864 0.00547 0.01161 0.00964 S313 4 0.370683 1.081664 1.133957 -31.00000 0.02634 0.01094 = 0.02743 0.00967 0.00639 -0.00250 S314 4 0.361214 0.971401 1.036944 -31.00000 0.04237 0.02491 = 0.04104 -0.00540 0.01116 -0.00086 NI37 6 0.383079 1.056322 1.022997 -31.00000 0.02539 0.02685 = 0.04741 0.00425 0.02649 0.00406 MOLE 8 PART 1 SAME C201 > NI66 C221 1 0.156034 -0.032098 0.612795 41.00000 0.03417 0.04219 = 0.03684 0.01232 0.00025 -0.00664 C222 1 0.152085 0.017372 0.574564 41.00000 0.03597 0.03674 = 0.03929 0.01761 -0.00727 -0.00974 C223 1 0.077528 0.133634 0.813117 41.00000 0.04093 0.02997 = 0.03486 0.00905 -0.01140 -0.00505 C224 1 0.081946 0.086669 0.857136 41.00000 0.03665 0.03252 = 0.03394 0.01186 -0.01384 -0.00029 C225 1 0.171436 -0.079873 0.585828 41.00000 0.03965 0.04277 = 0.04040 0.00810 -0.00258 -0.01173 C226 1 0.166459 0.022741 0.501936 41.00000 0.04228 0.03828 = 0.04544 0.00695 -0.00141 -0.00509 C227 1 0.056797 0.182696 0.833044 41.00000 0.05690 0.02179 = 0.04066 0.01091 -0.00790 -0.00592 C228 1 0.064185 0.081599 0.923213 41.00000 0.03938 0.04491 = 0.03132 0.00941 -0.01314 -0.00023 N221 3 0.184909 -0.120755 0.567369 41.00000 0.05608 0.05833 = 0.05468 -0.00207 0.00435 -0.00012 N222 3 0.179565 0.030009 0.448529 41.00000 0.06747 0.07450 = 0.04069 0.01621 0.00931 -0.01589 N223 3 0.040462 0.222155 0.849351 41.00000 0.07717 0.02998 = 0.08226 -0.00562 -0.02261 -0.00067 N224 3 0.047345 0.075903 0.973438 41.00000 0.08622 0.05242 = 0.02653 0.00790 -0.00159 0.01463 S221 4 0.139892 -0.033557 0.701101 41.00000 0.03027 0.03672 = 0.03346 0.01773 0.00630 0.00319 S222 4 0.131364 0.077264 0.607595 41.00000 0.05454 0.04357 = 0.02912 0.02366 0.00115 -0.00807 S223 4 0.095227 0.136363 0.727660 41.00000 0.05025 0.03458 = 0.05028 0.02134 0.00078 -0.00272 S224 4 0.104549 0.027848 0.825371 41.00000 0.04451 0.02564 = 0.03067 0.01189 -0.00852 0.00392 NI88 6 0.118850 0.051608 0.716136 41.00000 0.04395 0.02899 = 0.03609 0.01895 -0.00631 -0.00634 PART 2 SAME 0.01 C221 > NI88 C321 1 0.163761 -0.044072 0.593887 -41.00000 0.03581 0.03426 = 0.04343 0.01345 -0.00883 -0.01112 C322 1 0.161815 0.004221 0.552745 -41.00000 0.03768 0.03055 = 0.04720 0.01043 -0.01633 -0.00152 C323 1 0.086667 0.133273 0.778671 -41.00000 0.04165 0.03078 = 0.04472 0.01724 -0.01497 -0.01516 C324 1 0.089988 0.087925 0.825170 -41.00000 0.03438 0.03802 = 0.03519 0.01763 -0.02039 -0.00707 C325 1 0.183279 -0.091313 0.575631 -41.00000 0.04122 0.03245 = 0.04339 0.01104 -0.00833 -0.00909 C326 1 0.178835 0.006929 0.482741 -41.00000 0.05373 0.02636 = 0.05601 0.00934 -0.00484 0.00097 C327 1 0.070653 0.185976 0.798527 -41.00000 0.04603 0.03514 = 0.03723 0.01470 -0.01319 -0.00424 C328 1 0.071286 0.085464 0.890219 -41.00000 0.03715 0.03943 = 0.03485 0.01493 -0.01886 -0.00605 N321 3 0.197474 -0.132686 0.561730 -41.00000 0.05939 0.04896 = 0.03024 0.01061 -0.01763 0.00891 N322 3 0.192542 0.009937 0.429883 -41.00000 0.05895 0.03926 = 0.05556 0.00600 -0.00016 0.00277 N323 3 0.056087 0.226807 0.814346 -41.00000 0.08252 0.04448 = 0.03539 -0.00362 0.00361 -0.00887 N324 3 0.055264 0.081122 0.941587 -41.00000 0.05540 0.06578 = 0.03469 0.00964 -0.00696 -0.00492 S321 4 0.147082 -0.040306 0.681297 -41.00000 0.04293 0.03227 = 0.06693 0.01374 0.00478 -0.00773 S322 4 0.139720 0.065572 0.577187 -41.00000 0.04461 0.03443 = 0.06295 0.01315 0.00192 -0.00069 S323 4 0.104210 0.131050 0.692386 -41.00000 0.04151 0.03881 = 0.04788 0.01967 -0.01059 0.00359 S324 4 0.109681 0.026058 0.795742 -41.00000 0.03838 0.04831 = 0.04062 0.01815 -0.01278 -0.00634 NI38 6 0.125319 0.045195 0.685794 -41.00000 0.03849 0.03474 = 0.05491 0.02133 -0.01762 -0.00511 MOLE 9 PART 1 SAME C201 > NI66 C231 1 0.171320 -0.051431 0.055744 51.00000 0.03561 0.02705 = 0.04160 0.00705 -0.01477 0.00234 C232 1 0.168048 -0.002750 0.015069 51.00000 0.03643 0.02717 = 0.04068 0.01010 -0.00979 0.00336 C233 1 0.099081 0.120917 0.258602 51.00000 0.03501 0.04218 = 0.05474 -0.00493 -0.01143 -0.00172 C234 1 0.102925 0.073869 0.303485 51.00000 0.03113 0.04664 = 0.05081 0.00057 -0.01653 0.00100 C235 1 0.189682 -0.099255 0.032417 51.00000 0.04545 0.02477 = 0.04850 0.00311 -0.01482 0.00733 C236 1 0.189373 0.002742 -0.050745 51.00000 0.04332 0.03754 = 0.03755 0.00795 -0.01261 0.00395 C237 1 0.084862 0.173128 0.286758 51.00000 0.03768 0.04740 = 0.04679 0.00226 -0.00316 0.00032 C238 1 0.086857 0.070175 0.371681 51.00000 0.03912 0.05728 = 0.05335 -0.00869 -0.01621 -0.00174 N231 3 0.205668 -0.137806 0.009441 51.00000 0.04974 0.03493 = 0.05146 0.00782 0.00384 0.00449 N232 3 0.205457 0.005311 -0.102066 51.00000 0.03969 0.04032 = 0.04164 0.00583 -0.00290 0.01041 N233 3 0.074229 0.217235 0.302971 51.00000 0.06372 0.05530 = 0.03174 0.00671 0.01586 -0.00266 N234 3 0.072498 0.068866 0.426956 51.00000 0.03711 0.06730 = 0.04714 0.00500 -0.01783 0.00909 S231 4 0.150886 -0.051853 0.139787 51.00000 0.03814 0.02054 = 0.05074 0.01031 -0.01203 -0.00323 S232 4 0.145562 0.057980 0.043676 51.00000 0.04274 0.01936 = 0.04050 0.00733 -0.01116 0.00905 S233 4 0.114138 0.122420 0.170392 51.00000 0.02510 0.04102 = 0.04611 0.00611 -0.00450 0.00714 S234 4 0.120985 0.013327 0.266725 51.00000 0.04168 0.05199 = 0.04643 0.01247 -0.00722 0.00323 NI99 6 0.132464 0.035800 0.154830 51.00000 0.03217 0.02475 = 0.04386 0.00673 -0.01415 -0.00264 PART 2 SAME 0.01 C231 > NI99 C331 1 0.156874 -0.048034 0.101984 -51.00000 0.03799 0.04146 = 0.03504 0.00797 -0.01199 -0.00284 C332 1 0.155106 -0.001595 0.057415 -51.00000 0.04374 0.04833 = 0.04160 0.01665 -0.01708 -0.00510 C333 1 0.091101 0.140924 0.289333 -51.00000 0.04319 0.03842 = 0.06289 -0.00988 -0.03430 0.00111 C334 1 0.090487 0.095775 0.336925 -51.00000 0.03861 0.03445 = 0.05480 -0.01594 -0.03286 0.00181 C335 1 0.168396 -0.100762 0.079843 -51.00000 0.04621 0.04718 = 0.04842 -0.00476 -0.00723 -0.00048 C336 1 0.171187 -0.005112 -0.014929 -51.00000 0.03860 0.03966 = 0.04400 0.01717 -0.02072 -0.01009 C337 1 0.074379 0.193800 0.309730 -51.00000 0.06501 0.03491 = 0.07044 -0.00702 -0.04008 0.00628 C338 1 0.071633 0.095799 0.402209 -51.00000 0.04417 0.04460 = 0.06143 -0.02335 -0.02311 0.01224 N331 3 0.180546 -0.143256 0.059124 -51.00000 0.06157 0.07077 = 0.06759 -0.01676 0.00297 0.01527 N332 3 0.186224 -0.004350 -0.067764 -51.00000 0.06483 0.05349 = 0.04323 0.00604 -0.01588 -0.01135 N333 3 0.060723 0.236215 0.324716 -51.00000 0.11743 0.05331 = 0.08710 -0.03033 -0.05747 0.03370 N334 3 0.056061 0.093841 0.456297 -51.00000 0.07027 0.08426 = 0.05806 -0.03945 -0.01863 0.04175 S331 4 0.138534 -0.041170 0.188227 -51.00000 0.03488 0.03460 = 0.04076 0.01193 0.01240 0.00507 S332 4 0.136568 0.063043 0.081634 -51.00000 0.05823 0.04843 = 0.05784 0.02959 -0.01495 -0.01520 S333 4 0.106891 0.135940 0.201523 -51.00000 0.06800 0.02288 = 0.08072 0.00904 -0.03298 -0.00077 S334 4 0.109065 0.032249 0.309235 -51.00000 0.03943 0.02774 = 0.04447 -0.00705 -0.00847 0.00298 NI39 6 0.122931 0.048246 0.195865 -51.00000 0.03736 0.02514 = 0.05384 0.01256 -0.01303 -0.00311 HKLF 4 1.0 0.00 -1.00 -1.00 0.00 1.00 -1.00 1.00 0.00 0.00 ** Warning: no match for 8 atoms in SADI ** Following atoms could not be matched for particular residues for SADI: S301 C301 S302 C302 S303 C303 S304 C304 Covalent radii and connectivity table for 2005src1310 in C2 C 0.770 H 0.320 N 0.700 S 1.030 CO 1.250 NI 1.250 C1 - N1 C2 C2 - C1 C3 C3 - C4 C2 C4 - C3 C5 C5 - N1 C4 C6 C6 - C7 N2 C5 C7 - C6 C8 C8 - C9 C7 C9 - C10 C8 C10 - C9 N2 C11 C11 - N3 C12 C10 C12 - C13 C11 C13 - C12 C14 C14 - C13 C15 C15 - N3 C14 C16 - N16 C17 C17 - C18 C16 C18 - C17 C19 C19 - C20 C18 C20 - C19 N16 C21 C21 - N17 C22 C20 C22 - C21 C23 C23 - C24 C22 C24 - C23 C25 C25 - N17 C24 C26 C26 - N18 C27 C25 C27 - C26 C28 C28 - C29 C27 C29 - C28 C30 C30 - N18 C29 N1 - C5 C1 Co1 N2 - C6 C10 Co1 N3 - C11 C15 Co1 N16 - C16 C20 Co1 N17 - C25 C21 Co1 N18 - C30 C26 Co1 Co1 - N2 N17 N1 N18 N3 N16 C31 - C32 N31 C32 - C31 C33 C33 - C34 C32 C34 - C33 C35 C35 - N31 C34 C36 C36 - N32 C37 C35 C37 - C36 C38 C38 - C39 C37 C39 - C38 C40 C40 - N32 C39 C41 C41 - N33 C42 C40 C42 - C43 C41 C43 - C42 C44 C44 - C45 C43 C45 - C44 N33 C46 - N46 C47 C47 - C46 C48 C48 - C47 C49 C49 - C50 C48 C50 - C49 N46 C51 C51 - N47 C52 C50 C52 - C53 C51 C53 - C54 C52 C54 - C53 C55 C55 - N47 C54 C56 C56 - C57 N48 C55 C57 - C56 C58 C58 - C59 C57 C59 - C58 C60 C60 - C59 N48 N31 - C35 C31 Co2 N32 - C36 C40 Co2 N33 - C41 C45 Co2 N46 - C46 C50 Co2 N47 - C55 C51 Co2 N48 - C60 C56 Co2 Co2 - N47 N32 N48 N46 N31 N33 C61 - C62 N61 C62 - C61 C63 C63 - C64 C62 C64 - C63 C65 C65 - N61 C64 C66 C66 - N62 C67 C65 C67 - C66 C68 C68 - C69 C67 C69 - C68 C70 C70 - N62 C69 C71 C71 - N63 C70 C72 C72 - C73 C71 C73 - C72 C74 C74 - C75 C73 C75 - C74 N63 C76 - N76 C77 C77 - C78 C76 C78 - C77 C79 C79 - C80 C78 C80 - C79 N76 C81 C81 - N77 C82 C80 C82 - C83 C81 C83 - C82 C84 C84 - C83 C85 C85 - N77 C84 C86 C86 - C87 N78 C85 C87 - C86 C88 C88 - C89 C87 C89 - C88 C90 C90 - N78 C89 N61 - C65 C61 Co3 N62 - C70 C66 Co3 N63 - C71 C75 Co3 N76 - C76 C80 Co3 N77 - C85 C81 Co3 N78 - C90 C86 Co3 Co3 - N77 N62 N61 N63 N76 N78 C91 - N91 C92 C92 - C91 C93 C93 - C94 C92 C94 - C93 C95 C95 - N91 C94 C96 C96 - C97 N92 C95 C97 - C96 C98 C98 - C97_$1 C97 C101 - N101 C102 C102 - C103 C101 C103 - C102 C104 C104 - C105 C103 C105 - N101 C104 C106 C106 - N102 C107 C105 C107 - C106 C108 C108 - C107 C107_$1 N91 - C95 C91 Co4 N92 - C96 C96_$1 Co4 N101 - C101 C105 Co4 N102 - C106_$1 C106 Co4 Co4 - N92 N102 N91 N91_$1 N101 N101_$1 C111 - N111 C112 C112 - C111 C113 C113 - C114 C112 C114 - C113 C115 C115 - N111 C114 C116 C116 - C117 N112 C115 C117 - C116 C118 C118 - C117 C117_$2 C121 - N121 C122 C122 - C123 C121 C123 - C122 C124 C124 - C125 C123 C125 - N121 C124 C126 C126 - N122 C127 C125 C127 - C126 C128 C128 - C127_$2 C127 N111 - C115 C111 Co5 N112 - C116 C116_$2 Co5 N121 - C121 C125 Co5 N122 - C126_$2 C126 Co5 Co5 - N112 N122 N111_$2 N111 N121 N121_$2 C201 - C202 C205 S201 C202 - C201 C206 S202 C203 - C204 C207 S203 C204 - C203 C208 S204 C205 - N201 C201 C206 - N202 C202 C207 - N203 C203 C208 - N204 C204 N201 - C205 N202 - C206 N203 - C207 N204 - C208 S201 - C201 Ni66 S202 - C202 Ni66 S203 - C203 Ni66 S204 - C204 Ni66 Ni66 - S202 S203 S204 S201 C211_a - C212_a C215_a S211_a C212_a - C211_a C216_a S212_a C213_a - C214_a C217_a S213_a C214_a - C213_a C218_a S214_a C215_a - N211_a C211_a C216_a - N212_a C212_a C217_a - N213_a C213_a C218_a - N214_a C214_a N211_a - C215_a N212_a - C216_a N213_a - C217_a N214_a - C218_a S211_a - C211_a Ni77_a S212_a - C212_a Ni77_a S213_a - C213_a Ni77_a S214_a - C214_a Ni77_a Ni77_a - S211_a S212_a S213_a S214_a C311_b - C312_b C315_b S311_b C312_b - C311_b C316_b S312_b C313_b - C314_b C317_b S313_b C314_b - C313_b C318_b S314_b C315_b - N311_b C311_b C316_b - N312_b C312_b C317_b - N313_b C313_b C318_b - N314_b C314_b N311_b - C315_b N312_b - C316_b N313_b - C317_b N314_b - C318_b S311_b - C311_b Ni37_b S312_b - C312_b Ni37_b S313_b - C313_b Ni37_b S314_b - C314_b Ni37_b Ni37_b - S311_b S312_b S314_b S313_b C221_a - C222_a C225_a S221_a C222_a - C221_a C226_a S222_a C223_a - C224_a C227_a S223_a C224_a - C223_a C228_a S224_a C225_a - N221_a C221_a C226_a - N222_a C222_a C227_a - N223_a C223_a C228_a - N224_a C224_a N221_a - C225_a N222_a - C226_a N223_a - C227_a N224_a - C228_a S221_a - C221_a Ni88_a S222_a - C222_a Ni88_a S223_a - C223_a Ni88_a S224_a - C224_a Ni88_a Ni88_a - S222_a S224_a S221_a S223_a C321_b - C322_b C325_b S321_b C322_b - C321_b C326_b S322_b C323_b - C324_b C327_b S323_b C324_b - C323_b C328_b S324_b C325_b - N321_b C321_b C326_b - N322_b C322_b C327_b - N323_b C323_b C328_b - N324_b C324_b N321_b - C325_b N322_b - C326_b N323_b - C327_b N324_b - C328_b S321_b - C321_b Ni38_b S322_b - C322_b Ni38_b S323_b - C323_b Ni38_b S324_b - C324_b Ni38_b Ni38_b - S322_b S321_b S324_b S323_b C231_a - C232_a C235_a S231_a C232_a - C231_a C236_a S232_a C233_a - C234_a C237_a S233_a C234_a - C233_a C238_a S234_a C235_a - N231_a C231_a C236_a - N232_a C232_a C237_a - N233_a C233_a C238_a - N234_a C234_a N231_a - C235_a N232_a - C236_a N233_a - C237_a N234_a - C238_a S231_a - C231_a Ni99_a S232_a - C232_a Ni99_a S233_a - C233_a Ni99_a S234_a - C234_a Ni99_a Ni99_a - S234_a S232_a S233_a S231_a C331_b - C332_b C335_b S331_b C332_b - C331_b C336_b S332_b C333_b - C334_b C337_b S333_b C334_b - C333_b C338_b S334_b C335_b - N331_b C331_b C336_b - N332_b C332_b C337_b - N333_b C333_b C338_b - N334_b C334_b N331_b - C335_b N332_b - C336_b N333_b - C337_b N334_b - C338_b S331_b - C331_b Ni39_b S332_b - C332_b Ni39_b S333_b - C333_b Ni39_b S334_b - C334_b Ni39_b Ni39_b - S333_b S334_b S331_b S332_b Operators for generating equivalent atoms: $1 -x, y, -z $2 -x, y, -z+1 Floating origin restraints generated 80859 Reflections read, of which 50 rejected -44 =< h =< 37, -29 =< k =< 30, -21 =< l =< 23, 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) -19 -7 6 36.82 1.25 4 6.97 -22 4 6 14.47 0.57 4 3.02 -19 7 6 31.04 1.21 3 9.00 3 Inconsistent equivalents 29975 Unique reflections, of which 0 suppressed R(int) = 0.0741 R(sigma) = 0.1196 Friedel opposites not merged Maximum memory for data reduction = 23510 / 365686 Special position constraints for C98 x = 0.0000 z = 0.0000 U23 = 0 U12 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for C108 x = 0.0000 z = 0.0000 U23 = 0 U12 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for N92 x = 0.0000 z = 0.0000 U23 = 0 U12 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for N102 x = 0.0000 z = 0.0000 U23 = 0 U12 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for Co4 x = 0.0000 z = 0.0000 U23 = 0 U12 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for C118 x = 0.0000 z = 0.5000 U23 = 0 U12 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for C128 x = 0.0000 z = 0.5000 U23 = 0 U12 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for N112 x = 0.0000 z = 0.5000 U23 = 0 U12 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for N122 x = 0.0000 z = 0.5000 U23 = 0 U12 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for Co5 x = 0.0000 z = 0.5000 U23 = 0 U12 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof 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. Least-squares cycle 1 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 1 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 0.052 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89803 0.00184 -0.001 FVAR 3 4 0.59613 0.00948 0.001 FVAR 4 5 0.52969 0.00420 0.001 FVAR 5 6 0.47895 0.02164 0.000 BASF 1 Mean shift/esd = 0.001 Maximum = 0.052 for OSF Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N313_b Least-squares cycle 2 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 2 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 0.000 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89803 0.00184 -0.001 FVAR 3 4 0.59612 0.00948 0.000 FVAR 4 5 0.52970 0.00420 0.001 FVAR 5 6 0.47895 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.004 for y N313_b Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N313_b Least-squares cycle 3 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 3 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 0.000 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89803 0.00184 0.001 FVAR 3 4 0.59615 0.00948 0.003 FVAR 4 5 0.52970 0.00420 0.000 FVAR 5 6 0.47896 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.004 for y N313_b Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N313_b Least-squares cycle 4 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 4 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 0.001 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89803 0.00184 -0.001 FVAR 3 4 0.59614 0.00948 -0.001 FVAR 4 5 0.52970 0.00420 0.000 FVAR 5 6 0.47896 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.003 for y N313_b Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N313_b Least-squares cycle 5 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 5 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 -0.001 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89803 0.00184 0.000 FVAR 3 4 0.59615 0.00948 0.001 FVAR 4 5 0.52970 0.00420 0.000 FVAR 5 6 0.47896 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.003 for y N313_b Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N313_b Least-squares cycle 6 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 6 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 -0.001 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89803 0.00184 0.000 FVAR 3 4 0.59614 0.00948 -0.001 FVAR 4 5 0.52970 0.00420 0.001 FVAR 5 6 0.47896 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.002 for y N313_b Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N313_b Least-squares cycle 7 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 7 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 0.000 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89802 0.00184 -0.001 FVAR 3 4 0.59615 0.00948 0.001 FVAR 4 5 0.52970 0.00420 0.000 FVAR 5 6 0.47896 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.002 for y N313_b Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N313_b Least-squares cycle 8 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 8 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 0.000 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89802 0.00184 -0.001 FVAR 3 4 0.59616 0.00948 0.001 FVAR 4 5 0.52970 0.00420 -0.001 FVAR 5 6 0.47896 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.002 for y N313_b Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N313_b Least-squares cycle 9 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 9 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 0.000 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89802 0.00184 0.000 FVAR 3 4 0.59615 0.00948 -0.002 FVAR 4 5 0.52970 0.00420 0.000 FVAR 5 6 0.47896 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = 0.002 for z Ni38_b Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N313_b Least-squares cycle 10 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 10 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 0.000 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89802 0.00184 -0.001 FVAR 3 4 0.59614 0.00948 -0.001 FVAR 4 5 0.52970 0.00420 0.001 FVAR 5 6 0.47897 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = 0.002 for z Ni88_a Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N223_a Least-squares cycle 11 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 11 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 0.001 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89802 0.00184 0.000 FVAR 3 4 0.59614 0.00948 0.000 FVAR 4 5 0.52970 0.00420 0.000 FVAR 5 6 0.47897 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = 0.001 for U11 Ni38_b Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N332_b Least-squares cycle 12 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 12 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 0.000 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89802 0.00184 0.000 FVAR 3 4 0.59615 0.00948 0.001 FVAR 4 5 0.52970 0.00420 0.000 FVAR 5 6 0.47897 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.001 for y S221_a Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N332_b Least-squares cycle 13 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 13 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 -0.001 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89802 0.00184 0.000 FVAR 3 4 0.59615 0.00948 0.000 FVAR 4 5 0.52970 0.00420 0.000 FVAR 5 6 0.47897 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.001 for OSF Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N313_b Least-squares cycle 14 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 14 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 0.000 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89802 0.00184 0.001 FVAR 3 4 0.59614 0.00948 -0.001 FVAR 4 5 0.52970 0.00420 0.000 FVAR 5 6 0.47897 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.001 for FVAR 4 Max. shift = 0.000 A for N313_b Max. dU = 0.000 for N223_a Least-squares cycle 15 Maximum vector length = 511 Memory required = 29728 / 5411880 wR2 = 0.1613 before cycle 15 for 29975 data and 2414 / 2414 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.04293 0.00005 0.000 OSF 2 0.96860 9.99999 0.000 FVAR 2 3 0.89802 0.00184 0.000 FVAR 3 4 0.59615 0.00948 0.001 FVAR 4 5 0.52970 0.00420 0.000 FVAR 5 6 0.47897 0.02164 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.001 for z Ni38_b Max. shift = 0.000 A for N313_b Max. dU = 0.000 for S322_b Largest correlation matrix elements 0.943 z C315_b / x C315_b -0.796 z Ni38_b / FVAR 4 0.763 y Co5 / y Co3 0.911 z C311_b / x C311_b 0.792 z C236_a / x C236_a -0.758 U11 Co4 / U11 Co2 0.910 z C314_b / x C314_b 0.786 U11 S321_b / x S221_a -0.754 y C311_b / x C311_b 0.894 z C317_b / x C317_b -0.784 x S321_b / x S221_a -0.750 U22 Co5 / U22 Co3 0.880 z C313_b / x C313_b -0.775 U13 Ni38_b / x Ni88_a -0.748 z N321_b / z N221_a 0.874 z C312_b / x C312_b 0.773 y Co4 / y Co2 -0.743 U22 Co4 / U22 Co2 -0.807 U23 Ni38_b / y Ni88_a -0.772 y C314_b / x C314_b -0.742 x S321_b / U11 S221_a 0.799 z N313_b / x N313_b 0.766 U11 Ni38_b / x Ni88_a -0.735 U13 Co4 / U13 Co2 Idealized hydrogen atom generation before cycle 16 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.5357 0.3089 0.1155 43 0.950 0.000 C1 N1 C2 H2 0.5627 0.3336 0.0084 43 0.950 0.000 C2 C1 C3 H3 0.5647 0.4282 -0.0309 43 0.950 0.000 C3 C4 C2 H4 0.5487 0.4981 0.0513 43 0.950 0.000 C4 C3 C5 H7 0.5299 0.5570 0.1345 43 0.950 0.000 C7 C6 C8 H8 0.5086 0.6160 0.2298 43 0.950 0.000 C8 C9 C7 H9 0.4839 0.5724 0.3348 43 0.950 0.000 C9 C10 C8 H12 0.4567 0.5231 0.4152 43 0.950 0.000 C12 C13 C11 H13 0.4383 0.4659 0.5128 43 0.950 0.000 C13 C12 C14 H14 0.4381 0.3648 0.4942 43 0.950 0.000 C14 C13 C15 H15 0.4671 0.3283 0.3904 43 0.950 0.000 C15 N3 C14 H16 0.5771 0.4338 0.3427 43 0.950 0.000 C16 N16 C17 H17 0.6331 0.4109 0.4225 43 0.950 0.000 C17 C18 C16 H18 0.6440 0.3182 0.4570 43 0.950 0.000 C18 C17 C19 H19 0.6042 0.2451 0.3890 43 0.950 0.000 C19 C20 C18 H22 0.5665 0.1879 0.3107 43 0.950 0.000 C22 C21 C23 H23 0.5180 0.1340 0.2378 43 0.950 0.000 C23 C24 C22 H24 0.4636 0.1790 0.1698 43 0.950 0.000 C24 C23 C25 H27 0.4116 0.2312 0.1139 43 0.950 0.000 C27 C26 C28 H28 0.3620 0.2986 0.0641 43 0.950 0.000 C28 C29 C27 H29 0.3663 0.3923 0.1001 43 0.950 0.000 C29 C28 C30 H30 0.4207 0.4221 0.1846 43 0.950 0.000 C30 N18 C29 H31 0.3284 0.1525 0.7190 43 0.950 0.000 C31 C32 N31 H32 0.3835 0.1800 0.8013 43 0.950 0.000 C32 C31 C33 H33 0.3946 0.2774 0.8249 43 0.950 0.000 C33 C34 C32 H34 0.3492 0.3410 0.7780 43 0.950 0.000 C34 C33 C35 H37 0.3102 0.4018 0.6953 43 0.950 0.000 C37 C36 C38 H38 0.2620 0.4515 0.6143 43 0.950 0.000 C38 C39 C37 H39 0.2070 0.4069 0.5532 43 0.950 0.000 C39 C38 C40 H42 0.1588 0.3515 0.4867 43 0.950 0.000 C42 C43 C41 H43 0.1085 0.2949 0.4375 43 0.950 0.000 C43 C42 C44 H44 0.1133 0.1968 0.4651 43 0.950 0.000 C44 C45 C43 H45 0.1671 0.1635 0.5433 43 0.950 0.000 C45 C44 N33 H46 0.2794 0.2763 0.4897 43 0.950 0.000 C46 N46 C47 H47 0.3061 0.2544 0.3832 43 0.950 0.000 C47 C46 C48 H48 0.3181 0.1579 0.3626 43 0.950 0.000 C48 C47 C49 H49 0.2967 0.0900 0.4413 43 0.950 0.000 C49 C50 C48 H52 0.2778 0.0283 0.5275 43 0.950 0.000 C52 C53 C51 H53 0.2540 -0.0220 0.6189 43 0.950 0.000 C53 C54 C52 H54 0.2283 0.0213 0.7130 43 0.950 0.000 C54 C53 C55 H57 0.2062 0.0770 0.8059 43 0.950 0.000 C57 C56 C58 H58 0.1789 0.1424 0.8825 43 0.950 0.000 C58 C59 C57 H59 0.1907 0.2362 0.8720 43 0.950 0.000 C59 C58 C60 H60 0.2194 0.2679 0.7736 43 0.950 0.000 C60 C59 N48 H61 0.3276 0.1638 0.2063 43 0.950 0.000 C61 C62 N61 H62 0.3838 0.1958 0.2789 43 0.950 0.000 C62 C61 C63 H63 0.3883 0.2920 0.3172 43 0.950 0.000 C63 C64 C62 H64 0.3381 0.3515 0.2676 43 0.950 0.000 C64 C63 C65 H67 0.2931 0.4098 0.2016 43 0.950 0.000 C67 C66 C68 H68 0.2373 0.4571 0.1388 43 0.950 0.000 C68 C69 C67 H69 0.1916 0.4077 0.0559 43 0.950 0.000 C69 C68 C70 H72 0.1522 0.3474 -0.0295 43 0.950 0.000 C72 C73 C71 H73 0.1033 0.2862 -0.0728 43 0.950 0.000 C73 C72 C74 H74 0.1131 0.1890 -0.0449 43 0.950 0.000 C74 C75 C73 H75 0.1668 0.1596 0.0405 43 0.950 0.000 C75 C74 N63 H76 0.2819 0.2659 -0.0200 43 0.950 0.000 C76 N76 C77 H77 0.3073 0.2338 -0.1221 43 0.950 0.000 C77 C78 C76 H78 0.3164 0.1391 -0.1319 43 0.950 0.000 C78 C77 C79 H79 0.2906 0.0758 -0.0540 43 0.950 0.000 C79 C80 C78 H82 0.2704 0.0226 0.0437 43 0.950 0.000 C82 C83 C81 H83 0.2446 -0.0228 0.1338 43 0.950 0.000 C83 C82 C84 H84 0.2213 0.0276 0.2280 43 0.950 0.000 C84 C83 C85 H87 0.2047 0.0892 0.3162 43 0.950 0.000 C87 C86 C88 H88 0.1815 0.1564 0.3962 43 0.950 0.000 C88 C89 C87 H89 0.1906 0.2515 0.3771 43 0.950 0.000 C89 C88 C90 H90 0.2126 0.2783 0.2671 43 0.950 0.000 C90 N78 C89 H91 -0.0333 0.3174 0.1323 43 0.950 0.000 C91 N91 C92 H92 -0.0595 0.3463 0.2402 43 0.950 0.000 C92 C91 C93 H93 -0.0656 0.4436 0.2675 43 0.950 0.000 C93 C94 C92 H94 -0.0480 0.5097 0.1811 43 0.950 0.000 C94 C93 C95 H97 -0.0239 0.5655 0.0983 43 0.950 0.000 C97 C96 C98 H98 0.0000 0.6187 0.0000 43 0.950 0.000 C98 C97_$1 C97 H101 0.0789 0.4337 0.0826 43 0.950 0.000 C101 N101 C102 H102 0.1335 0.4062 0.1659 43 0.950 0.000 C102 C103 C101 H103 0.1413 0.3124 0.1994 43 0.950 0.000 C103 C102 C104 H104 0.0955 0.2439 0.1377 43 0.950 0.000 C104 C105 C103 H107 0.0524 0.1905 0.0665 43 0.950 0.000 C107 C106 C108 H108 0.0000 0.1391 0.0000 43 0.950 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0.00931 0.01242 0.00840 0.00890 0.00686 0.00944 0.00470 S231_a 0.15089 -0.05185 0.13979 0.52970 0.03816 0.02053 0.05074 0.01031 -0.01203 -0.00324 0.03818 0.01083 0.00018 0.00020 0.00033 0.00420 0.00321 0.00251 0.00372 0.00244 0.00293 0.00228 0.00145 S232_a 0.14556 0.05798 0.04368 0.52970 0.04274 0.01937 0.04050 0.00732 -0.01116 0.00904 0.03578 0.01248 0.00020 0.00023 0.00031 0.00420 0.00334 0.00262 0.00307 0.00241 0.00259 0.00242 0.00141 S233_a 0.11414 0.12242 0.17039 0.52970 0.02510 0.04102 0.04612 0.00611 -0.00450 0.00714 0.03829 0.01509 0.00024 0.00024 0.00037 0.00420 0.00293 0.00345 0.00369 0.00278 0.00277 0.00280 0.00159 S234_a 0.12098 0.01333 0.26673 0.52970 0.04168 0.05199 0.04644 0.01247 -0.00722 0.00324 0.04795 0.01156 0.00018 0.00025 0.00030 0.00420 0.00330 0.00355 0.00316 0.00267 0.00263 0.00276 0.00156 Ni99_a 0.13246 0.03580 0.15483 0.52970 0.03217 0.02475 0.04386 0.00673 -0.01415 -0.00263 0.03541 0.00664 0.00011 0.00015 0.00020 0.00420 0.00167 0.00165 0.00189 0.00141 0.00137 0.00129 0.00087 C331_b 0.15687 -0.04803 0.10198 0.47030 0.03801 0.04146 0.03504 0.00796 -0.01199 -0.00285 0.03976 0.04085 0.00069 0.00060 0.00081 0.00420 0.00733 0.00547 0.00692 0.00531 0.00634 0.00605 0.00313 C332_b 0.15511 -0.00159 0.05742 0.47030 0.04375 0.04833 0.04160 0.01665 -0.01708 -0.00509 0.04671 0.03553 0.00060 0.00051 0.00085 0.00420 0.00687 0.00541 0.00601 0.00514 0.00543 0.00562 0.00288 C333_b 0.09110 0.14092 0.28933 0.47030 0.04318 0.03842 0.06289 -0.00989 -0.03430 0.00111 0.05206 0.04083 0.00069 0.00067 0.00084 0.00420 0.00738 0.00635 0.00647 0.00553 0.00582 0.00678 0.00316 C334_b 0.09049 0.09578 0.33692 0.47030 0.03861 0.03446 0.05480 -0.01594 -0.03285 0.00180 0.04630 0.03503 0.00059 0.00054 0.00087 0.00420 0.00701 0.00626 0.00632 0.00512 0.00560 0.00620 0.00298 C335_b 0.16840 -0.10076 0.07984 0.47030 0.04621 0.04718 0.04841 -0.00476 -0.00724 -0.00048 0.04856 0.03792 0.00065 0.00063 0.00113 0.00420 0.00808 0.00622 0.00763 0.00636 0.00662 0.00689 0.00355 C336_b 0.17119 -0.00511 -0.01493 0.47030 0.03861 0.03967 0.04400 0.01717 -0.02072 -0.01008 0.04323 0.04709 0.00076 0.00092 0.00099 0.00420 0.00737 0.00662 0.00757 0.00606 0.00644 0.00602 0.00333 C337_b 0.07437 0.19380 0.30973 0.47030 0.06502 0.03492 0.07043 -0.00703 -0.04007 0.00628 0.06142 0.06380 0.00106 0.00086 0.00149 0.00420 0.01004 0.00817 0.00903 0.00801 0.00770 0.00884 0.00449 C338_b 0.07163 0.09581 0.40220 0.47030 0.04416 0.04459 0.06144 -0.02334 -0.02311 0.01223 0.05291 0.04804 0.00075 0.00094 0.00111 0.00420 0.00899 0.00927 0.00829 0.00692 0.00691 0.00799 0.00403 N331_b 0.18055 -0.14325 0.05912 0.47030 0.06158 0.07078 0.06758 -0.01679 0.00299 0.01525 0.06720 0.03800 0.00062 0.00071 0.00125 0.00420 0.01092 0.00996 0.01126 0.00960 0.00937 0.00930 0.00503 N332_b 0.18622 -0.00433 -0.06777 0.47030 0.06484 0.05355 0.04324 0.00604 -0.01585 -0.01136 0.05606 0.06319 0.00104 0.00139 0.00129 0.00420 0.01179 0.01114 0.01069 0.01004 0.00937 0.00999 0.00592 N333_b 0.06072 0.23622 0.32472 0.47030 0.11742 0.05332 0.08709 -0.03030 -0.05749 0.03371 0.09265 0.04778 0.00088 0.00082 0.00158 0.00420 0.01746 0.01116 0.01537 0.01044 0.01291 0.01028 0.00754 N334_b 0.05606 0.09385 0.45629 0.47030 0.07024 0.08424 0.05805 -0.03945 -0.01865 0.04176 0.07342 0.04049 0.00063 0.00101 0.00093 0.00420 0.01308 0.01329 0.01015 0.01039 0.00800 0.01082 0.00560 S331_b 0.13853 -0.04117 0.18823 0.47030 0.03489 0.03460 0.04075 0.01192 0.01240 0.00507 0.03608 0.01089 0.00017 0.00021 0.00032 0.00420 0.00310 0.00282 0.00325 0.00254 0.00262 0.00251 0.00141 S332_b 0.13657 0.06304 0.08163 0.47030 0.05824 0.04843 0.05784 0.02958 -0.01495 -0.01520 0.05698 0.01397 0.00023 0.00028 0.00037 0.00420 0.00442 0.00367 0.00424 0.00339 0.00354 0.00305 0.00183 S333_b 0.10689 0.13594 0.20152 0.47030 0.06798 0.02288 0.08072 0.00903 -0.03298 -0.00076 0.06124 0.01594 0.00029 0.00026 0.00045 0.00420 0.00579 0.00306 0.00550 0.00353 0.00439 0.00310 0.00218 S334_b 0.10906 0.03225 0.30924 0.47030 0.03943 0.02774 0.04447 -0.00705 -0.00847 0.00299 0.03855 0.01024 0.00017 0.00024 0.00031 0.00420 0.00313 0.00290 0.00305 0.00250 0.00249 0.00254 0.00135 Ni39_b 0.12293 0.04825 0.19587 0.47030 0.03736 0.02514 0.05384 0.01256 -0.01303 -0.00311 0.04059 0.00704 0.00011 0.00016 0.00023 0.00420 0.00173 0.00169 0.00248 0.00187 0.00167 0.00129 0.00095 Final Structure Factor Calculation for 2005src1310 in C2 Total number of l.s. parameters = 2414 Maximum vector length = 511 Memory required = 27316 / 27090 wR2 = 0.1613 before cycle 16 for 29975 data and 2 / 2414 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint -0.0678 0.0150 SIMU U11 C126 C127 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. 570. 0. 0. 0. 803. 2070. 0. 0. rms sigma 0.000 0.000 0.000 0.028 0.000 0.000 0.000 0.010 0.018 0.000 0.000 rms deviation 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.006 0.011 0.000 0.000 GooF = S = 1.029; Restrained GooF = 0.993 for 3444 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0373 * P )^2 + 62.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0645 for 14904 Fo > 4sig(Fo) and 0.1699 for all 29975 data wR2 = 0.1613, GooF = S = 1.029, Restrained GooF = 0.993 for all data Occupancy sum of asymmetric unit = 216.00 for non-hydrogen and 88.00 for hydrogen atoms Principal mean square atomic displacements U 0.0541 0.0467 0.0178 C1 0.0787 0.0528 0.0284 C2 0.0892 0.0482 0.0137 C3 0.0679 0.0438 0.0150 C4 0.0519 0.0355 0.0087 C5 0.0496 0.0336 0.0119 C6 0.0530 0.0314 0.0232 C7 0.0499 0.0320 0.0272 C8 0.0511 0.0379 0.0222 C9 0.0438 0.0380 0.0165 C10 0.0446 0.0284 0.0150 C11 0.0481 0.0397 0.0220 C12 0.0517 0.0368 0.0300 C13 0.0569 0.0397 0.0224 C14 0.0539 0.0446 0.0296 C15 0.0566 0.0410 0.0227 C16 0.0638 0.0531 0.0239 C17 0.0719 0.0326 0.0286 C18 0.0623 0.0242 0.0155 C19 0.0408 0.0318 0.0233 C20 0.0398 0.0345 0.0274 C21 0.0473 0.0423 0.0057 C22 0.0575 0.0366 0.0132 C23 0.0507 0.0284 0.0111 C24 0.0351 0.0296 0.0178 C25 0.0404 0.0328 0.0186 C26 0.0428 0.0325 0.0264 C27 0.0551 0.0484 0.0172 C28 0.0501 0.0469 0.0251 C29 0.0440 0.0401 0.0214 C30 0.0516 0.0338 0.0170 N1 0.0533 0.0369 0.0153 N2 0.0562 0.0279 0.0173 N3 0.0462 0.0343 0.0215 N16 0.0422 0.0319 0.0189 N17 0.0438 0.0315 0.0207 N18 0.0363 0.0361 0.0194 Co1 0.0474 0.0345 0.0183 C31 0.0581 0.0363 0.0113 C32 0.0631 0.0379 0.0240 C33 0.0561 0.0382 0.0237 C34 0.0476 0.0384 0.0186 C35 0.0551 0.0383 0.0171 C36 0.0796 0.0626 0.0226 C37 0.0787 0.0714 0.0320 C38 0.0890 0.0523 0.0259 C39 0.0637 0.0507 0.0152 C40 0.0632 0.0245 0.0156 C41 0.0779 0.0296 0.0128 C42 0.0784 0.0334 0.0205 C43 0.0615 0.0420 0.0222 C44 0.0553 0.0408 0.0252 C45 0.0561 0.0373 0.0224 C46 0.0712 0.0432 0.0260 C47 0.0890 0.0417 0.0229 C48 0.0819 0.0304 0.0186 C49 0.0670 0.0256 0.0153 C50 0.0676 0.0226 0.0103 C51 0.0853 0.0236 0.0162 C52 0.0926 0.0285 0.0226 C53 0.0901 0.0293 0.0177 C54 0.0666 0.0281 0.0168 C55 0.0576 0.0373 0.0184 C56 0.0766 0.0448 0.0328 C57 0.0897 0.0526 0.0367 C58 0.0900 0.0574 0.0503 C59 0.0658 0.0434 0.0330 C60 0.0409 0.0308 0.0239 N31 0.0502 0.0344 0.0209 N32 0.0485 0.0294 0.0169 N33 0.0552 0.0298 0.0090 N46 0.0643 0.0186 0.0060 N47 0.0553 0.0352 0.0254 N48 0.0397 0.0285 0.0149 Co2 0.0470 0.0350 0.0261 C61 0.0495 0.0441 0.0328 C62 0.0562 0.0367 0.0245 C63 0.0637 0.0314 0.0136 C64 0.0539 0.0197 0.0109 C65 0.0552 0.0272 0.0220 C66 0.0593 0.0534 0.0272 C67 0.0813 0.0612 0.0265 C68 0.0847 0.0565 0.0194 C69 0.0553 0.0278 0.0145 C70 0.0496 0.0289 0.0225 C71 0.0666 0.0456 0.0153 C72 0.0642 0.0306 0.0214 C73 0.0447 0.0406 0.0306 C74 0.0367 0.0333 0.0282 C75 0.0533 0.0424 0.0382 C76 0.0666 0.0517 0.0425 C77 0.0772 0.0454 0.0422 C78 0.0808 0.0365 0.0213 C79 0.0609 0.0358 0.0151 C80 0.0661 0.0181 0.0144 C81 0.1008 0.0205 0.0106 C82 0.1186 0.0255 0.0033 C83 0.1013 0.0163 0.0087 C84 0.0597 0.0207 0.0093 C85 0.0535 0.0280 0.0111 C86 0.0618 0.0393 0.0220 C87 0.0662 0.0415 0.0411 C88 0.0738 0.0420 0.0294 C89 0.0525 0.0342 0.0270 C90 0.0464 0.0368 0.0107 N61 0.0479 0.0217 0.0190 N62 0.0400 0.0363 0.0201 N63 0.0494 0.0380 0.0206 N76 0.0547 0.0208 0.0134 N77 0.0408 0.0325 0.0182 N78 0.0363 0.0282 0.0092 Co3 0.0612 0.0358 0.0274 C91 0.0894 0.0351 0.0257 C92 0.0969 0.0527 0.0213 C93 0.0768 0.0406 0.0273 C94 0.0613 0.0292 0.0160 C95 0.0587 0.0268 0.0130 C96 0.0707 0.0469 0.0229 C97 0.0762 0.0506 0.0353 C98 0.0594 0.0463 0.0226 C101 0.0787 0.0555 0.0311 C102 0.0823 0.0344 0.0249 C103 0.0694 0.0278 0.0141 C104 0.0501 0.0309 0.0170 C105 0.0476 0.0383 0.0076 C106 0.0918 0.0476 0.0347 C107 0.1345 0.0671 0.0322 C108 0.0543 0.0256 0.0145 N91 0.0417 0.0380 0.0182 N92 0.0452 0.0315 0.0167 N101 0.0404 0.0339 0.0122 N102 0.0450 0.0265 0.0149 Co4 0.0713 0.0359 0.0216 C111 0.0916 0.0399 0.0180 C112 0.1067 0.0394 0.0275 C113 0.0909 0.0494 0.0255 C114 0.0723 0.0463 0.0144 C115 0.0635 0.0458 0.0200 C116 0.0938 0.0501 0.0207 C117 0.1221 0.0591 0.0233 C118 0.0547 0.0414 0.0198 C121 0.0559 0.0377 0.0327 C122 0.0609 0.0481 0.0207 C123 0.0591 0.0393 0.0139 C124 0.0484 0.0350 0.0219 C125 0.0861 0.0323 0.0210 C126 0.1886 0.0322 0.0252 C127 0.2271 0.0380 0.0179 C128 may be split into 0.0049 0.1720 0.4934 and -0.0049 0.1720 0.5066 0.0585 0.0381 0.0057 N111 0.0445 0.0411 0.0179 N112 0.0450 0.0312 0.0202 N121 0.0720 0.0304 0.0142 N122 0.0445 0.0402 0.0145 Co5 0.0476 0.0288 0.0204 C201 0.0695 0.0335 0.0103 C202 0.0443 0.0340 0.0151 C203 0.0436 0.0399 0.0061 C204 0.0574 0.0489 0.0157 C205 0.0733 0.0413 0.0150 C206 0.0603 0.0388 0.0347 C207 0.0568 0.0351 0.0241 C208 0.0904 0.0555 0.0384 N201 0.1105 0.0623 0.0275 N202 0.1194 0.0526 0.0360 N203 0.0675 0.0361 0.0280 N204 0.0390 0.0289 0.0175 S201 0.0636 0.0404 0.0141 S202 0.0591 0.0360 0.0208 S203 0.0335 0.0288 0.0215 S204 0.0386 0.0258 0.0167 Ni66 0.0437 0.0264 0.0205 C211_a 0.0398 0.0331 0.0248 C212_a 0.0387 0.0318 0.0285 C213_a 0.0424 0.0255 0.0215 C214_a 0.0403 0.0347 0.0173 C215_a 0.0432 0.0297 0.0241 C216_a 0.0428 0.0274 0.0129 C217_a 0.0547 0.0302 0.0210 C218_a 0.0666 0.0378 0.0180 N211_a 0.0677 0.0434 0.0282 N212_a 0.0480 0.0378 0.0290 N213_a 0.0739 0.0557 0.0167 N214_a 0.0398 0.0369 0.0267 S211_a 0.0454 0.0311 0.0224 S212_a 0.0391 0.0289 0.0212 S213_a 0.0459 0.0394 0.0209 S214_a 0.0305 0.0257 0.0195 Ni77_a 0.0422 0.0274 0.0231 C311_b 0.0407 0.0273 0.0257 C312_b 0.0348 0.0294 0.0144 C313_b 0.0377 0.0282 0.0181 C314_b 0.0457 0.0289 0.0179 C315_b 0.0378 0.0343 0.0245 C316_b 0.0373 0.0320 0.0146 C317_b 0.0407 0.0317 0.0193 C318_b 0.0587 0.0268 0.0110 N311_b 0.0592 0.0329 0.0202 N312_b 0.0464 0.0430 0.0250 N313_b 0.0432 0.0337 0.0224 N314_b 0.0557 0.0393 0.0122 S311_b 0.0441 0.0262 0.0131 S312_b 0.0320 0.0265 0.0054 S313_b 0.0472 0.0364 0.0231 S314_b 0.0588 0.0260 0.0088 Ni37_b 0.0565 0.0315 0.0265 C221_a 0.0671 0.0281 0.0204 C222_a 0.0610 0.0285 0.0209 C223_a 0.0601 0.0335 0.0148 C224_a 0.0616 0.0341 0.0294 C225_a 0.0572 0.0372 0.0338 C226_a 0.0707 0.0360 0.0168 C227_a 0.0599 0.0435 0.0173 C228_a 0.0603 0.0577 0.0520 N221_a 0.0916 0.0597 0.0308 N222_a 0.1190 0.0508 0.0290 N223_a 0.0935 0.0513 0.0231 N224_a 0.0530 0.0297 0.0172 S221_a 0.0698 0.0476 0.0111 S222_a 0.0692 0.0480 0.0196 S223_a 0.0556 0.0361 0.0130 S224_a 0.0643 0.0348 0.0133 Ni88_a 0.0673 0.0268 0.0234 C321_b 0.0710 0.0309 0.0197 C322_b 0.0799 0.0248 0.0183 C323_b 0.0741 0.0302 0.0104 C324_b 0.0658 0.0299 0.0253 C325_b 0.0704 0.0459 0.0233 C326_b 0.0697 0.0354 0.0187 C327_b 0.0716 0.0333 0.0132 C328_b 0.0768 0.0536 0.0150 N321_b 0.0669 0.0527 0.0365 N322_b 0.0855 0.0443 0.0338 N323_b 0.0749 0.0560 0.0286 N324_b 0.0736 0.0450 0.0242 S321_b 0.0703 0.0440 0.0293 S322_b 0.0712 0.0439 0.0178 S323_b 0.0747 0.0371 0.0206 S324_b 0.0854 0.0316 0.0180 Ni38_b 0.0626 0.0303 0.0170 C231_a 0.0574 0.0340 0.0171 C232_a 0.0683 0.0426 0.0260 C233_a 0.0688 0.0467 0.0194 C234_a 0.0719 0.0336 0.0191 C235_a 0.0620 0.0412 0.0204 C236_a 0.0542 0.0470 0.0331 C237_a 0.0757 0.0562 0.0242 C238_a 0.0554 0.0508 0.0308 N231_a 0.0521 0.0469 0.0251 N232_a 0.0653 0.0570 0.0258 N233_a 0.0718 0.0675 0.0189 N234_a 0.0690 0.0282 0.0173 S231_a 0.0613 0.0344 0.0116 S232_a 0.0522 0.0433 0.0194 S233_a 0.0655 0.0504 0.0279 S234_a 0.0628 0.0240 0.0194 Ni99_a 0.0599 0.0386 0.0208 C331_b 0.0786 0.0419 0.0197 C332_b 0.1037 0.0382 0.0143 C333_b 0.0965 0.0338 0.0086 C334_b 0.0640 0.0474 0.0343 C335_b 0.0824 0.0302 0.0170 C336_b 0.1262 0.0338 0.0242 C337_b 0.1026 0.0326 0.0235 C338_b 0.0957 0.0593 0.0466 N331_b 0.0888 0.0482 0.0312 N332_b 0.2028 0.0402 0.0349 N333_b may be split into 0.0643 0.2389 0.3173 and 0.0572 0.2336 0.3321 0.1525 0.0404 0.0273 N334_b 0.0528 0.0304 0.0250 S331_b 0.1055 0.0423 0.0232 S332_b 0.1256 0.0375 0.0207 S333_b 0.0606 0.0301 0.0250 S334_b 0.0732 0.0288 0.0198 Ni39_b Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.005 0.008 0.011 0.014 0.017 0.022 0.028 0.037 0.058 1.000 Number in group 3056. 3401. 3200. 2888. 2450. 3308. 2808. 2856. 3052. 2956. GooF 0.931 0.970 0.991 1.045 1.052 1.132 1.121 1.043 0.987 1.020 K 0.375 0.608 0.798 0.857 0.891 0.951 0.983 1.009 1.011 1.003 Resolution(A) 0.77 0.81 0.85 0.89 0.94 1.00 1.08 1.19 1.36 1.71 inf Number in group 3009. 3052. 3018. 2944. 2993. 2960. 3016. 3026. 2982. 2975. GooF 1.003 1.015 1.009 1.029 1.051 1.015 1.024 1.006 0.997 1.143 K 0.813 0.984 0.966 0.971 0.992 1.014 1.018 1.016 1.008 0.995 R1 0.415 0.341 0.282 0.227 0.168 0.140 0.108 0.079 0.053 0.041 Recommended weighting scheme: WGHT 0.0374 62.0807 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) 0 0 8 4761.63 762.93 8.07 0.012 2.22 27 3 6 10683.67 2301.87 7.07 0.020 1.09 -17 -7 18 19592.64 10245.28 5.61 0.043 0.90 -8 0 15 4109.77 272.85 5.61 0.007 1.18 12 -2 4 171117.22 131601.28 5.38 0.153 2.21 -8 -2 6 2498.52 680.31 5.09 0.011 2.54 -12 6 8 23178.46 15457.73 5.09 0.052 1.70 -1 -15 2 3927.32 1223.10 5.03 0.015 1.55 -8 -12 4 5394.11 2246.76 4.90 0.020 1.69 -19 1 16 7494.73 1677.69 4.83 0.017 1.01 -11 -7 2 7913.17 4189.51 4.78 0.027 2.26 -17 5 18 5308.77 1242.90 4.76 0.015 0.92 -19 -3 17 8002.99 2809.60 4.71 0.022 0.96 -1 15 2 3812.96 1207.16 4.69 0.015 1.55 -7 3 10 3046.54 1027.84 4.62 0.014 1.71 -18 -6 16 18053.26 9313.08 4.56 0.041 0.99 21 -3 6 5964.56 2567.21 4.50 0.021 1.32 -8 2 6 2177.74 671.54 4.47 0.011 2.54 -35 -1 14 19620.08 10775.92 4.41 0.044 0.83 -13 -1 15 5345.76 2077.59 4.34 0.019 1.14 -14 -12 8 5261.06 1989.89 4.26 0.019 1.31 -19 -1 16 9787.19 1677.22 4.19 0.017 1.01 3 3 6 4512.52 2167.41 4.19 0.020 2.62 -20 6 8 2654.36 680.18 4.18 0.011 1.36 -18 0 13 5502.16 1933.35 4.18 0.019 1.19 14 2 0 29739.55 38964.89 4.15 0.083 2.38 37 -1 10 5810.46 15330.40 4.12 0.052 0.77 -22 -4 16 16255.27 10117.57 4.11 0.042 0.95 11 3 2 56496.29 70891.37 4.11 0.112 2.64 12 2 4 162794.39 131566.38 4.09 0.153 2.21 -18 -2 14 8541.11 4674.76 4.06 0.029 1.12 -5 17 15 -1367.17 5202.75 4.01 0.030 0.91 -4 8 8 2264.42 654.36 3.98 0.011 1.78 -21 -17 6 -995.87 1852.98 3.98 0.018 1.02 -4 2 23 -2986.61 5042.52 3.97 0.030 0.78 14 -2 0 30324.36 39004.34 3.96 0.083 2.38 -4 -2 17 3020.88 210.80 3.96 0.006 1.05 -7 -3 17 7958.87 1241.81 3.95 0.015 1.04 -11 7 6 4707.50 7830.44 3.93 0.037 1.90 -8 0 4 2156.89 931.80 3.93 0.013 3.31 21 3 6 5624.27 2585.33 3.88 0.021 1.32 11 -13 7 -427.22 1749.02 3.86 0.018 1.29 5 5 0 1053.01 192.01 3.85 0.006 3.88 -15 9 9 2295.02 709.42 3.82 0.011 1.37 -4 0 4 1473.75 502.48 3.81 0.009 4.18 5 25 2 65.10 5392.92 3.79 0.031 0.93 -4 -2 15 5228.40 2459.56 3.79 0.021 1.19 -35 3 14 7334.97 255.47 3.77 0.007 0.82 -6 0 8 19144.54 14365.92 3.75 0.051 2.17 0 0 15 3283.51 40.06 3.75 0.003 1.19 Bond lengths and angles C1 - Distance Angles N1 1.3505 (0.0143) C2 1.3897 (0.0152) 120.61 (1.30) H1 0.9500 119.69 119.69 C1 - N1 C2 C2 - Distance Angles C1 1.3897 (0.0152) C3 1.3970 (0.0198) 122.18 (1.30) H2 0.9500 118.91 118.91 C2 - C1 C3 C3 - Distance Angles C4 1.3542 (0.0169) C2 1.3970 (0.0198) 117.23 (1.07) H3 0.9500 121.38 121.38 C3 - C4 C2 C4 - Distance Angles C3 1.3542 (0.0169) C5 1.4403 (0.0135) 119.06 (1.26) H4 0.9500 120.47 120.47 C4 - C3 C5 C5 - Distance Angles N1 1.3459 (0.0158) C4 1.4403 (0.0135) 122.53 (1.05) C6 1.4654 (0.0156) 116.22 (0.87) 121.23 (1.15) C5 - N1 C4 C6 - Distance Angles C7 1.3297 (0.0168) N2 1.3838 (0.0129) 121.83 (0.98) C5 1.4654 (0.0156) 127.34 (0.92) 110.75 (1.03) C6 - C7 N2 C7 - Distance Angles C6 1.3297 (0.0168) C8 1.4440 (0.0140) 120.35 (0.94) H7 0.9500 119.82 119.82 C7 - C6 C8 C8 - Distance Angles C9 1.4277 (0.0135) C7 1.4440 (0.0140) 119.02 (1.02) H8 0.9500 120.49 120.49 C8 - C9 C7 C9 - Distance Angles C10 1.3728 (0.0170) C8 1.4277 (0.0135) 117.34 (1.02) H9 0.9500 121.33 121.33 C9 - C10 C8 C10 - Distance Angles C9 1.3728 (0.0170) N2 1.4043 (0.0138) 122.81 (0.96) C11 1.4461 (0.0142) 126.44 (1.01) 110.73 (0.99) C10 - C9 N2 C11 - Distance Angles N3 1.3076 (0.0150) C12 1.4159 (0.0140) 120.48 (0.95) C10 1.4461 (0.0143) 118.82 (0.92) 120.40 (1.08) C11 - N3 C12 C12 - Distance Angles C13 1.3964 (0.0136) C11 1.4159 (0.0141) 119.84 (1.08) H12 0.9500 120.08 120.08 C12 - C13 C11 C13 - Distance Angles C12 1.3964 (0.0137) C14 1.4313 (0.0156) 117.51 (1.02) H13 0.9500 121.25 121.25 C13 - C12 C14 C14 - Distance Angles C13 1.4313 (0.0156) C15 1.4317 (0.0155) 118.06 (1.04) H14 0.9500 120.97 120.97 C14 - C13 C15 C15 - Distance Angles N3 1.3225 (0.0138) C14 1.4317 (0.0155) 120.50 (1.23) H15 0.9500 119.75 119.75 C15 - N3 C14 C16 - Distance Angles N16 1.2605 (0.0147) C17 1.3588 (0.0165) 122.97 (1.38) H16 0.9500 118.51 118.51 C16 - N16 C17 C17 - Distance Angles C18 1.3355 (0.0180) C16 1.3588 (0.0165) 118.57 (1.36) H17 0.9500 120.72 120.72 C17 - C18 C16 C18 - Distance Angles C17 1.3355 (0.0180) C19 1.4437 (0.0172) 120.21 (1.26) H18 0.9500 119.90 119.90 C18 - C17 C19 C19 - Distance Angles C20 1.3576 (0.0159) C18 1.4437 (0.0173) 115.65 (1.25) H19 0.9500 122.17 122.17 C19 - C20 C18 C20 - Distance Angles C19 1.3576 (0.0159) N16 1.3614 (0.0148) 120.87 (1.21) C21 1.4937 (0.0169) 122.93 (1.22) 116.12 (1.11) C20 - C19 N16 C21 - Distance Angles N17 1.3634 (0.0151) C22 1.3842 (0.0170) 121.83 (1.19) C20 1.4937 (0.0169) 113.45 (1.10) 123.93 (1.17) C21 - N17 C22 C22 - Distance Angles C21 1.3842 (0.0170) C23 1.3859 (0.0153) 118.36 (1.17) H22 0.9500 120.82 120.82 C22 - C21 C23 C23 - Distance Angles C24 1.3773 (0.0145) C22 1.3859 (0.0153) 120.38 (1.11) H23 0.9500 119.81 119.81 C23 - C24 C22 C24 - Distance Angles C23 1.3773 (0.0145) C25 1.4155 (0.0157) 117.97 (1.10) H24 0.9500 121.02 121.02 C24 - C23 C25 C25 - Distance Angles N17 1.3269 (0.0143) C24 1.4155 (0.0157) 121.96 (1.07) C26 1.5304 (0.0156) 112.68 (1.01) 125.35 (1.11) C25 - N17 C24 C26 - Distance Angles N18 1.3483 (0.0149) C27 1.3969 (0.0159) 125.76 (1.15) C25 1.5304 (0.0156) 113.30 (1.07) 120.89 (1.10) C26 - N18 C27 C27 - Distance Angles C26 1.3969 (0.0159) C28 1.4246 (0.0163) 111.86 (1.12) H27 0.9500 124.07 124.07 C27 - C26 C28 C28 - Distance Angles C29 1.3638 (0.0176) C27 1.4246 (0.0164) 122.70 (1.19) H28 0.9500 118.65 118.65 C28 - C29 C27 C29 - Distance Angles C28 1.3638 (0.0176) C30 1.3970 (0.0157) 118.17 (1.20) H29 0.9500 120.92 120.92 C29 - C28 C30 C30 - Distance Angles N18 1.2833 (0.0142) C29 1.3970 (0.0157) 122.07 (1.26) H30 0.9500 118.96 118.96 C30 - N18 C29 N1 - Distance Angles C5 1.3459 (0.0159) C1 1.3505 (0.0143) 118.21 (0.90) Co1 2.1372 (0.0080) 115.15 (0.72) 126.63 (0.85) N1 - C5 C1 N2 - Distance Angles C6 1.3838 (0.0129) C10 1.4043 (0.0138) 118.52 (0.95) Co1 2.0000 (0.0101) 121.51 (0.73) 119.63 (0.69) N2 - C6 C10 N3 - Distance Angles C11 1.3076 (0.0150) C15 1.3225 (0.0138) 123.14 (0.98) Co1 2.1496 (0.0085) 113.83 (0.67) 123.03 (0.87) N3 - C11 C15 N16 - Distance Angles C16 1.2605 (0.0148) C20 1.3614 (0.0148) 121.34 (1.16) Co1 2.1804 (0.0101) 126.08 (0.93) 112.22 (0.81) N16 - C16 C20 N17 - Distance Angles C25 1.3269 (0.0143) C21 1.3634 (0.0151) 119.10 (0.95) Co1 2.0054 (0.0090) 121.08 (0.82) 119.72 (0.86) N17 - C25 C21 N18 - Distance Angles C30 1.2833 (0.0142) C26 1.3483 (0.0149) 119.32 (1.14) Co1 2.1492 (0.0103) 125.60 (0.90) 114.66 (0.83) N18 - C30 C26 Co1 - Distance Angles N2 2.0000 (0.0101) N17 2.0054 (0.0090) 173.81 (0.35) N1 2.1372 (0.0081) 76.15 (0.38) 97.66 (0.40) N18 2.1492 (0.0103) 103.23 (0.44) 76.56 (0.42) 91.77 (0.37) N3 2.1496 (0.0085) 76.77 (0.36) 109.42 (0.39) 152.89 (0.39) 93.35 (0.36) N16 2.1804 (0.0101) 102.54 (0.44) 78.04 (0.42) 96.25 (0.37) 154.16 (0.36) 90.61 (0.37) Co1 - N2 N17 N1 N18 N3 C31 - Distance Angles C32 1.3826 (0.0148) N31 1.4232 (0.0133) 122.62 (1.09) H31 0.9500 118.69 118.69 C31 - C32 N31 C32 - Distance Angles C31 1.3826 (0.0148) C33 1.4028 (0.0164) 118.33 (1.17) H32 0.9500 120.83 120.83 C32 - C31 C33 C33 - Distance Angles C34 1.3039 (0.0157) C32 1.4028 (0.0163) 120.29 (1.24) H33 0.9500 119.86 119.86 C33 - C34 C32 C34 - Distance Angles C33 1.3039 (0.0157) C35 1.4296 (0.0155) 121.14 (1.19) H34 0.9500 119.43 119.43 C34 - C33 C35 C35 - Distance Angles N31 1.3503 (0.0134) C34 1.4296 (0.0156) 121.63 (1.15) C36 1.4509 (0.0164) 112.14 (1.05) 126.21 (1.09) C35 - N31 C34 C36 - Distance Angles N32 1.3529 (0.0141) C37 1.3915 (0.0161) 120.78 (1.22) C35 1.4509 (0.0164) 114.22 (0.99) 124.71 (1.20) C36 - N32 C37 C37 - Distance Angles C36 1.3915 (0.0161) C38 1.4004 (0.0171) 116.01 (1.28) H37 0.9500 122.00 122.00 C37 - C36 C38 C38 - Distance Angles C39 1.3621 (0.0167) C37 1.4004 (0.0172) 122.90 (1.34) H38 0.9500 118.55 118.55 C38 - C39 C37 C39 - Distance Angles C38 1.3621 (0.0167) C40 1.3702 (0.0162) 118.33 (1.35) H39 0.9500 120.83 120.83 C39 - C38 C40 C40 - Distance Angles N32 1.3596 (0.0143) C39 1.3702 (0.0162) 120.34 (1.27) C41 1.4430 (0.0164) 114.24 (1.01) 125.42 (1.21) C40 - N32 C39 C41 - Distance Angles N33 1.3442 (0.0132) C42 1.4188 (0.0153) 118.13 (1.13) C40 1.4430 (0.0164) 114.79 (1.04) 127.08 (1.05) C41 - N33 C42 C42 - Distance Angles C43 1.3266 (0.0165) C41 1.4188 (0.0153) 125.02 (1.14) H42 0.9500 117.49 117.49 C42 - C43 C41 C43 - Distance Angles C42 1.3266 (0.0165) C44 1.3970 (0.0164) 116.97 (1.20) H43 0.9500 121.51 121.51 C43 - C42 C44 C44 - Distance Angles C45 1.3647 (0.0149) C43 1.3970 (0.0164) 119.13 (1.21) H44 0.9500 120.43 120.43 C44 - C45 C43 C45 - Distance Angles C44 1.3647 (0.0148) N33 1.4089 (0.0138) 123.19 (1.17) H45 0.9500 118.40 118.40 C45 - C44 N33 C46 - Distance Angles N46 1.3311 (0.0129) C47 1.3630 (0.0140) 128.48 (1.22) H46 0.9500 115.76 115.76 C46 - N46 C47 C47 - Distance Angles C46 1.3630 (0.0140) C48 1.3749 (0.0176) 114.64 (1.22) H47 0.9500 122.68 122.68 C47 - C46 C48 C48 - Distance Angles C47 1.3749 (0.0176) C49 1.3793 (0.0165) 120.58 (1.06) H48 0.9500 119.71 119.71 C48 - C47 C49 C49 - Distance Angles C50 1.3312 (0.0139) C48 1.3793 (0.0165) 120.27 (1.16) H49 0.9500 119.86 119.86 C49 - C50 C48 C50 - Distance Angles C49 1.3312 (0.0139) N46 1.4000 (0.0134) 122.16 (1.09) C51 1.4819 (0.0149) 127.12 (1.08) 110.63 (0.88) C50 - C49 N46 C51 - Distance Angles N47 1.2927 (0.0126) C52 1.4275 (0.0145) 120.06 (1.00) C50 1.4819 (0.0149) 116.87 (0.89) 123.02 (0.98) C51 - N47 C52 C52 - Distance Angles C53 1.3149 (0.0144) C51 1.4275 (0.0145) 117.29 (1.09) H52 0.9500 121.35 121.35 C52 - C53 C51 C53 - Distance Angles C54 1.3106 (0.0149) C52 1.3149 (0.0144) 122.29 (1.23) H53 0.9500 118.85 118.85 C53 - C54 C52 C54 - Distance Angles C53 1.3106 (0.0149) C55 1.4175 (0.0156) 118.34 (1.16) H54 0.9500 120.83 120.83 C54 - C53 C55 C55 - Distance Angles N47 1.2780 (0.0131) C54 1.4175 (0.0156) 119.99 (1.07) C56 1.5007 (0.0148) 115.98 (0.97) 124.03 (1.07) C55 - N47 C54 C56 - Distance Angles C57 1.3343 (0.0147) N48 1.4363 (0.0143) 124.58 (1.11) C55 1.5007 (0.0148) 126.50 (1.16) 108.66 (0.89) C56 - C57 N48 C57 - Distance Angles C56 1.3343 (0.0147) C58 1.3862 (0.0167) 116.96 (1.26) H57 0.9500 121.52 121.52 C57 - C56 C58 C58 - Distance Angles C59 1.3191 (0.0183) C57 1.3862 (0.0167) 121.80 (1.31) H58 0.9500 119.10 119.10 C58 - C59 C57 C59 - Distance Angles C58 1.3191 (0.0182) C60 1.3495 (0.0161) 118.30 (1.42) H59 0.9500 120.85 120.85 C59 - C58 C60 C60 - Distance Angles C59 1.3495 (0.0161) N48 1.3586 (0.0135) 126.43 (1.33) H60 0.9500 116.79 116.79 C60 - C59 N48 N31 - Distance Angles C35 1.3503 (0.0135) C31 1.4232 (0.0133) 115.65 (1.00) Co2 2.1125 (0.0095) 116.45 (0.80) 127.60 (0.76) N31 - C35 C31 N32 - Distance Angles C36 1.3529 (0.0141) C40 1.3596 (0.0143) 121.32 (1.03) Co2 1.9875 (0.0090) 119.77 (0.79) 118.51 (0.84) N32 - C36 C40 N33 - Distance Angles C41 1.3442 (0.0133) C45 1.4089 (0.0138) 117.46 (1.02) Co2 2.1158 (0.0095) 114.21 (0.80) 127.82 (0.77) N33 - C41 C45 N46 - Distance Angles C46 1.3311 (0.0130) C50 1.4000 (0.0134) 113.74 (0.91) Co2 2.0348 (0.0084) 131.50 (0.75) 114.75 (0.71) N46 - C46 C50 N47 - Distance Angles C55 1.2780 (0.0131) C51 1.2927 (0.0126) 121.97 (0.95) Co2 1.9667 (0.0087) 120.11 (0.74) 117.91 (0.71) N47 - C55 C51 N48 - Distance Angles C60 1.3586 (0.0135) C56 1.4363 (0.0143) 111.27 (0.96) Co2 2.0119 (0.0091) 132.49 (0.85) 116.21 (0.72) N48 - C60 C56 Co2 - Distance Angles N47 1.9667 (0.0087) N32 1.9875 (0.0090) 176.67 (0.35) N48 2.0119 (0.0091) 78.95 (0.38) 103.25 (0.37) N46 2.0348 (0.0084) 79.71 (0.35) 98.13 (0.35) 158.60 (0.40) N31 2.1125 (0.0095) 101.47 (0.37) 76.12 (0.40) 90.41 (0.38) 95.38 (0.35) N33 2.1158 (0.0095) 105.13 (0.37) 77.33 (0.39) 93.73 (0.38) 90.27 (0.35) 153.38 (0.38) Co2 - N47 N32 N48 N46 N31 C61 - Distance Angles C62 1.3679 (0.0154) N61 1.4156 (0.0137) 122.76 (1.15) H61 0.9500 118.62 118.62 C61 - C62 N61 C62 - Distance Angles C61 1.3679 (0.0154) C63 1.3983 (0.0162) 120.00 (1.21) H62 0.9500 120.00 120.00 C62 - C61 C63 C63 - Distance Angles C64 1.3630 (0.0160) C62 1.3983 (0.0162) 115.95 (1.19) H63 0.9500 122.03 122.03 C63 - C64 C62 C64 - Distance Angles C63 1.3630 (0.0160) C65 1.3802 (0.0149) 125.11 (1.11) H64 0.9500 117.45 117.45 C64 - C63 C65 C65 - Distance Angles N61 1.3686 (0.0131) C64 1.3802 (0.0149) 119.27 (1.10) C66 1.4326 (0.0157) 114.25 (1.01) 126.47 (1.05) C65 - N61 C64 C66 - Distance Angles N62 1.3419 (0.0139) C67 1.3688 (0.0156) 119.62 (1.20) C65 1.4326 (0.0157) 114.45 (0.98) 125.90 (1.19) C66 - N62 C67 C67 - Distance Angles C66 1.3688 (0.0156) C68 1.4025 (0.0159) 118.00 (1.27) H67 0.9500 121.00 121.00 C67 - C66 C68 C68 - Distance Angles C69 1.3697 (0.0166) C67 1.4025 (0.0159) 120.52 (1.28) H68 0.9500 119.74 119.74 C68 - C69 C67 C69 - Distance Angles C68 1.3697 (0.0166) C70 1.3938 (0.0157) 119.61 (1.29) H69 0.9500 120.19 120.19 C69 - C68 C70 C70 - Distance Angles N62 1.3381 (0.0140) C69 1.3938 (0.0157) 117.49 (1.19) C71 1.4351 (0.0160) 115.18 (0.99) 127.26 (1.17) C70 - N62 C69 C71 - Distance Angles N63 1.3375 (0.0136) C70 1.4351 (0.0160) 113.07 (1.08) C72 1.4545 (0.0157) 122.04 (1.14) 124.85 (1.07) C71 - N63 C70 C72 - Distance Angles C73 1.3100 (0.0158) C71 1.4545 (0.0157) 121.19 (1.12) H72 0.9500 119.41 119.41 C72 - C73 C71 C73 - Distance Angles C72 1.3100 (0.0158) C74 1.4042 (0.0152) 118.00 (1.18) H73 0.9500 121.00 121.00 C73 - C72 C74 C74 - Distance Angles C75 1.3999 (0.0147) C73 1.4042 (0.0152) 120.49 (1.18) H74 0.9500 119.76 119.76 C74 - C75 C73 C75 - Distance Angles C74 1.3999 (0.0147) N63 1.4132 (0.0134) 121.57 (1.08) H75 0.9500 119.22 119.22 C75 - C74 N63 C76 - Distance Angles N76 1.3341 (0.0132) C77 1.3381 (0.0151) 126.85 (1.26) H76 0.9500 116.57 116.57 C76 - N76 C77 C77 - Distance Angles C78 1.3185 (0.0167) C76 1.3381 (0.0151) 116.07 (1.31) H77 0.9500 121.97 121.97 C77 - C78 C76 C78 - Distance Angles C77 1.3185 (0.0167) C79 1.3574 (0.0158) 123.44 (1.23) H78 0.9500 118.28 118.28 C78 - C77 C79 C79 - Distance Angles C80 1.3536 (0.0145) C78 1.3574 (0.0158) 116.82 (1.15) H79 0.9500 121.59 121.59 C79 - C80 C78 C80 - Distance Angles C79 1.3536 (0.0145) N76 1.3855 (0.0139) 122.90 (1.05) C81 1.5010 (0.0146) 125.71 (1.06) 111.38 (0.91) C80 - C79 N76 C81 - Distance Angles N77 1.3031 (0.0130) C82 1.3910 (0.0146) 116.30 (1.03) C80 1.5010 (0.0146) 117.66 (0.90) 126.03 (1.04) C81 - N77 C82 C82 - Distance Angles C83 1.2937 (0.0150) C81 1.3910 (0.0146) 122.84 (1.14) H82 0.9500 118.58 118.58 C82 - C83 C81 C83 - Distance Angles C82 1.2937 (0.0150) C84 1.3342 (0.0149) 119.70 (1.05) H83 0.9500 120.15 120.15 C83 - C82 C84 C84 - Distance Angles C83 1.3342 (0.0149) C85 1.4429 (0.0144) 117.92 (1.05) H84 0.9500 121.04 121.04 C84 - C83 C85 C85 - Distance Angles N77 1.2744 (0.0127) C84 1.4429 (0.0144) 118.22 (1.00) C86 1.5124 (0.0141) 118.29 (0.90) 123.44 (0.95) C85 - N77 C84 C86 - Distance Angles C87 1.3091 (0.0139) N78 1.3786 (0.0133) 121.09 (1.04) C85 1.5124 (0.0141) 125.57 (1.02) 113.32 (0.86) C86 - C87 N78 C87 - Distance Angles C86 1.3091 (0.0139) C88 1.4071 (0.0158) 119.33 (1.16) H87 0.9500 120.33 120.33 C87 - C86 C88 C88 - Distance Angles C89 1.3371 (0.0176) C87 1.4071 (0.0158) 121.20 (1.13) H88 0.9500 119.40 119.40 C88 - C89 C87 C89 - Distance Angles C88 1.3371 (0.0176) C90 1.3517 (0.0144) 116.67 (1.17) H89 0.9500 121.66 121.66 C89 - C88 C90 C90 - Distance Angles N78 1.3488 (0.0124) C89 1.3517 (0.0144) 124.15 (1.15) H90 0.9500 117.92 117.92 C90 - N78 C89 N61 - Distance Angles C65 1.3686 (0.0131) C61 1.4156 (0.0138) 116.68 (1.00) Co3 2.0743 (0.0095) 116.06 (0.77) 126.69 (0.77) N61 - C65 C61 N62 - Distance Angles C70 1.3381 (0.0140) C66 1.3419 (0.0139) 124.36 (1.01) Co3 2.0593 (0.0087) 117.66 (0.79) 117.76 (0.80) N62 - C70 C66 N63 - Distance Angles C71 1.3375 (0.0136) C75 1.4132 (0.0133) 115.72 (1.02) Co3 2.0835 (0.0097) 117.79 (0.82) 126.43 (0.74) N63 - C71 C75 N76 - Distance Angles C76 1.3341 (0.0132) C80 1.3855 (0.0139) 113.65 (0.95) Co3 2.1350 (0.0087) 130.57 (0.80) 115.73 (0.71) N76 - C76 C80 N77 - Distance Angles C85 1.2744 (0.0127) C81 1.3031 (0.0130) 124.84 (0.92) Co3 2.0577 (0.0085) 117.06 (0.71) 118.07 (0.70) N77 - C85 C81 N78 - Distance Angles C90 1.3488 (0.0124) C86 1.3786 (0.0133) 117.33 (0.90) Co3 2.1512 (0.0081) 129.92 (0.73) 112.73 (0.69) N78 - C90 C86 Co3 - Distance Angles N77 2.0577 (0.0085) N62 2.0593 (0.0087) 177.61 (0.33) N61 2.0743 (0.0096) 104.39 (0.38) 76.22 (0.39) N63 2.0835 (0.0097) 103.99 (0.38) 75.50 (0.39) 151.55 (0.39) N76 2.1350 (0.0087) 77.14 (0.35) 105.16 (0.34) 94.45 (0.35) 90.00 (0.36) N78 2.1512 (0.0081) 78.58 (0.34) 99.14 (0.33) 90.26 (0.36) 97.14 (0.36) 155.68 (0.36) Co3 - N77 N62 N61 N63 N76 C91 - Distance Angles N91 1.3377 (0.0111) C92 1.3946 (0.0120) 118.59 (1.05) H91 0.9500 120.70 120.70 C91 - N91 C92 C92 - Distance Angles C91 1.3946 (0.0120) C93 1.4130 (0.0149) 121.21 (1.04) H92 0.9500 119.40 119.40 C92 - C91 C93 C93 - Distance Angles C94 1.3600 (0.0140) C92 1.4130 (0.0149) 118.00 (0.99) H93 0.9500 121.00 121.00 C93 - C94 C92 C94 - Distance Angles C93 1.3600 (0.0140) C95 1.4303 (0.0117) 117.94 (1.09) H94 0.9500 121.03 121.03 C94 - C93 C95 C95 - Distance Angles N91 1.3031 (0.0117) C94 1.4303 (0.0116) 122.32 (0.94) C96 1.4372 (0.0124) 117.11 (0.79) 120.49 (0.96) C95 - N91 C94 C96 - Distance Angles C97 1.3705 (0.0135) N92 1.3802 (0.0102) 119.39 (0.96) C95 1.4372 (0.0124) 129.15 (0.92) 111.43 (0.85) C96 - C97 N92 C97 - Distance Angles C96 1.3705 (0.0135) C98 1.4344 (0.0131) 121.89 (1.12) H97 0.9500 119.06 119.06 C97 - C96 C98 C98 - Distance Angles C97_$1 1.4344 (0.0131) C97 1.4344 (0.0131) 115.59 (1.50) H98 0.9500 122.21 122.21 C98 - C97_$1 C97 C101 - Distance Angles N101 1.2459 (0.0114) C102 1.3928 (0.0132) 123.58 (1.16) H101 0.9500 118.21 118.21 C101 - N101 C102 C102 - Distance Angles C103 1.3416 (0.0140) C101 1.3928 (0.0131) 119.01 (1.19) H102 0.9500 120.49 120.49 C102 - C103 C101 C103 - Distance Angles C102 1.3416 (0.0140) C104 1.4297 (0.0131) 119.27 (1.08) H103 0.9500 120.37 120.37 C103 - C102 C104 C104 - Distance Angles C105 1.3875 (0.0122) C103 1.4297 (0.0131) 115.43 (1.00) H104 0.9500 122.28 122.28 C104 - C105 C103 C105 - Distance Angles N101 1.3446 (0.0114) C104 1.3875 (0.0122) 122.85 (0.96) C106 1.5041 (0.0124) 116.21 (0.89) 120.94 (0.97) C105 - N101 C104 C106 - Distance Angles N102 1.3474 (0.0105) C107 1.3628 (0.0135) 120.75 (1.02) C105 1.5041 (0.0124) 113.07 (0.86) 125.74 (0.98) C106 - N102 C107 C107 - Distance Angles C106 1.3628 (0.0135) C108 1.3871 (0.0129) 120.66 (1.28) H107 0.9500 119.67 119.67 C107 - C106 C108 C108 - Distance Angles C107 1.3871 (0.0130) C107_$1 1.3871 (0.0129) 117.05 (1.67) H108 0.9500 121.48 121.48 C108 - C107 C107_$1 N91 - Distance Angles C95 1.3031 (0.0117) C91 1.3377 (0.0111) 121.82 (0.81) Co4 2.0779 (0.0067) 113.83 (0.62) 124.34 (0.71) N91 - C95 C91 N92 - Distance Angles C96 1.3802 (0.0102) C96_$1 1.3802 (0.0102) 121.84 (1.17) Co4 1.9289 (0.0116) 119.08 (0.59) 119.08 (0.59) N92 - C96 C96_$1 N101 - Distance Angles C101 1.2459 (0.0115) C105 1.3446 (0.0114) 119.76 (0.96) Co4 2.1710 (0.0083) 128.92 (0.79) 110.91 (0.68) N101 - C101 C105 N102 - Distance Angles C106_$1 1.3474 (0.0105) C106 1.3474 (0.0105) 119.78 (1.17) Co4 1.9507 (0.0109) 120.11 (0.58) 120.11 (0.58) N102 - C106_$1 C106 Co4 - Distance Angles N92 1.9289 (0.0116) N102 1.9507 (0.0109) 180.00 (0.00) N91 2.0779 (0.0067) 78.53 (0.26) 101.47 (0.26) N91_$1 2.0779 (0.0067) 78.53 (0.26) 101.47 (0.26) 157.06 (0.52) N101 2.1710 (0.0083) 101.01 (0.25) 78.99 (0.25) 90.50 (0.33) 93.86 (0.32) N101_$1 2.1710 (0.0083) 101.01 (0.25) 78.99 (0.25) 93.86 (0.32) 90.50 (0.33) 157.98 (0.50) Co4 - N92 N102 N91 N91_$1 N101 C111 - Distance Angles N111 1.3342 (0.0111) C112 1.4193 (0.0121) 121.71 (1.07) H111 0.9500 119.14 119.14 C111 - N111 C112 C112 - Distance Angles C111 1.4193 (0.0121) C113 1.4313 (0.0151) 119.10 (1.03) H112 0.9500 120.45 120.45 C112 - C111 C113 C113 - Distance Angles C114 1.3612 (0.0140) C112 1.4313 (0.0151) 117.19 (1.00) H113 0.9500 121.41 121.41 C113 - C114 C112 C114 - Distance Angles C113 1.3612 (0.0140) C115 1.4381 (0.0118) 120.59 (1.14) H114 0.9500 119.71 119.71 C114 - C113 C115 C115 - Distance Angles N111 1.3286 (0.0120) C114 1.4381 (0.0118) 121.19 (0.96) C116 1.4561 (0.0126) 116.69 (0.79) 122.08 (1.00) C115 - N111 C114 C116 - Distance Angles C117 1.3672 (0.0137) N112 1.3913 (0.0109) 124.37 (1.00) C115 1.4561 (0.0126) 125.97 (0.95) 109.66 (0.86) C116 - C117 N112 C117 - Distance Angles C116 1.3672 (0.0137) C118 1.4420 (0.0131) 119.38 (1.18) H117 0.9500 120.31 120.31 C117 - C116 C118 C118 - Distance Angles C117 1.4420 (0.0131) C117_$2 1.4420 (0.0131) 116.90 (1.60) H118 0.9500 121.55 121.55 C118 - C117 C117_$2 C121 - Distance Angles N121 1.2588 (0.0116) C122 1.3766 (0.0131) 123.91 (1.14) H121 0.9500 118.04 118.04 C121 - N121 C122 C122 - Distance Angles C123 1.3449 (0.0137) C121 1.3766 (0.0132) 117.60 (1.13) H122 0.9500 121.20 121.20 C122 - C123 C121 C123 - Distance Angles C122 1.3449 (0.0137) C124 1.4253 (0.0128) 120.93 (1.05) H123 0.9500 119.53 119.53 C123 - C122 C124 C124 - Distance Angles C125 1.3799 (0.0124) C123 1.4253 (0.0128) 114.95 (0.99) H124 0.9500 122.53 122.53 C124 - C125 C123 C125 - Distance Angles N121 1.3435 (0.0117) C124 1.3799 (0.0124) 122.43 (0.97) C126 1.5096 (0.0128) 115.29 (0.92) 122.23 (0.96) C125 - N121 C124 C126 - Distance Angles N122 1.3647 (0.0112) C127 1.3752 (0.0136) 123.05 (1.07) C125 1.5096 (0.0127) 111.17 (0.85) 125.62 (1.05) C126 - N122 C127 C127 - Distance Angles C126 1.3752 (0.0136) C128 1.3892 (0.0130) 118.50 (1.30) H127 0.9500 120.75 120.75 C127 - C126 C128 C128 - Distance Angles C127_$2 1.3892 (0.0130) C127 1.3892 (0.0129) 119.82 (1.61) H128 0.9500 120.09 120.09 C128 - C127_$2 C127 N111 - Distance Angles C115 1.3286 (0.0120) C111 1.3342 (0.0111) 120.13 (0.80) Co5 2.1185 (0.0066) 114.99 (0.62) 124.86 (0.72) N111 - C115 C111 N112 - Distance Angles C116 1.3913 (0.0109) C116_$2 1.3913 (0.0109) 115.59 (1.18) Co5 1.9570 (0.0113) 122.21 (0.59) 122.21 (0.59) N112 - C116 C116_$2 N121 - Distance Angles C121 1.2588 (0.0115) C125 1.3435 (0.0117) 120.11 (0.96) Co5 2.1481 (0.0084) 125.63 (0.78) 113.68 (0.71) N121 - C121 C125 N122 - Distance Angles C126_$2 1.3647 (0.0112) C126 1.3647 (0.0112) 117.07 (1.16) Co5 1.9753 (0.0110) 121.46 (0.58) 121.46 (0.58) N122 - C126_$2 C126 Co5 - Distance Angles N112 1.9570 (0.0113) N122 1.9753 (0.0110) 180.00 (0.00) N111_$2 2.1185 (0.0066) 76.42 (0.26) 103.58 (0.26) N111 2.1185 (0.0067) 76.42 (0.26) 103.58 (0.26) 152.84 (0.52) N121 2.1481 (0.0084) 102.69 (0.25) 77.31 (0.25) 94.52 (0.33) 91.40 (0.33) N121_$2 2.1481 (0.0084) 102.69 (0.25) 77.31 (0.25) 91.40 (0.33) 94.52 (0.33) 154.63 (0.50) Co5 - N112 N122 N111_$2 N111 N121 C201 - Distance Angles C202 1.3559 (0.0089) C205 1.3689 (0.0113) 123.40 (0.76) S201 1.7480 (0.0070) 117.56 (0.69) 119.00 (0.69) C201 - C202 C205 C202 - Distance Angles C201 1.3559 (0.0089) C206 1.4820 (0.0103) 120.24 (0.85) S202 1.7268 (0.0086) 123.72 (0.65) 115.97 (0.70) C202 - C201 C206 C203 - Distance Angles C204 1.3569 (0.0090) C207 1.4494 (0.0112) 120.74 (0.78) S203 1.7405 (0.0075) 121.22 (0.67) 117.86 (0.71) C203 - C204 C207 C204 - Distance Angles C203 1.3569 (0.0090) C208 1.4255 (0.0107) 122.85 (0.86) S204 1.7177 (0.0081) 120.19 (0.65) 116.87 (0.75) C204 - C203 C208 C205 - Distance Angles N201 1.1718 (0.0105) C201 1.3689 (0.0113) 178.65 (1.27) C205 - N201 C206 - Distance Angles N202 1.1382 (0.0094) C202 1.4820 (0.0103) 175.54 (1.36) C206 - N202 C207 - Distance Angles N203 1.1499 (0.0103) C203 1.4494 (0.0112) 178.14 (1.49) C207 - N203 C208 - Distance Angles N204 1.1531 (0.0094) C204 1.4255 (0.0107) 176.98 (1.33) C208 - N204 N201 - Distance Angles C205 1.1718 (0.0105) N201 - N202 - Distance Angles C206 1.1382 (0.0094) N202 - N203 - Distance Angles C207 1.1499 (0.0103) N203 - N204 - Distance Angles C208 1.1531 (0.0094) N204 - S201 - Distance Angles C201 1.7480 (0.0070) Ni66 2.1856 (0.0032) 103.99 (0.33) S201 - C201 S202 - Distance Angles C202 1.7268 (0.0086) Ni66 2.1593 (0.0028) 102.63 (0.29) S202 - C202 S203 - Distance Angles C203 1.7405 (0.0075) Ni66 2.1729 (0.0033) 102.58 (0.32) S203 - C203 S204 - Distance Angles C204 1.7177 (0.0081) Ni66 2.1732 (0.0026) 103.62 (0.30) S204 - C204 Ni66 - Distance Angles S202 2.1593 (0.0028) S203 2.1729 (0.0033) 87.22 (0.13) S204 2.1732 (0.0026) 178.27 (0.14) 91.96 (0.12) S201 2.1856 (0.0032) 92.02 (0.12) 178.91 (0.15) 88.77 (0.11) Ni66 - S202 S203 S204 C211_a - Distance Angles C212_a 1.3589 (0.0092) C215_a 1.3708 (0.0113) 124.00 (0.83) S211_a 1.7437 (0.0075) 117.64 (0.70) 117.21 (0.78) C211_a - C212_a C215_a C212_a - Distance Angles C211_a 1.3589 (0.0092) C216_a 1.4851 (0.0119) 121.43 (0.77) S212_a 1.7425 (0.0079) 122.93 (0.73) 115.64 (0.72) C212_a - C211_a C216_a C213_a - Distance Angles C214_a 1.3796 (0.0090) C217_a 1.4361 (0.0115) 121.55 (0.83) S213_a 1.7343 (0.0080) 121.41 (0.69) 117.00 (0.74) C213_a - C214_a C217_a C214_a - Distance Angles C213_a 1.3796 (0.0090) C218_a 1.4049 (0.0116) 120.08 (0.82) S214_a 1.7274 (0.0077) 119.26 (0.71) 120.61 (0.77) C214_a - C213_a C218_a C215_a - Distance Angles N211_a 1.1753 (0.0100) C211_a 1.3708 (0.0113) 178.98 (1.36) C215_a - N211_a C216_a - Distance Angles N212_a 1.1282 (0.0111) C212_a 1.4851 (0.0119) 179.39 (1.29) C216_a - N212_a C217_a - Distance Angles N213_a 1.1565 (0.0099) C213_a 1.4361 (0.0115) 176.95 (1.39) C217_a - N213_a C218_a - Distance Angles N214_a 1.1482 (0.0107) C214_a 1.4049 (0.0116) 178.54 (1.34) C218_a - N214_a N211_a - Distance Angles C215_a 1.1753 (0.0100) N211_a - N212_a - Distance Angles C216_a 1.1282 (0.0111) N212_a - N213_a - Distance Angles C217_a 1.1565 (0.0099) N213_a - N214_a - Distance Angles C218_a 1.1482 (0.0108) N214_a - S211_a - Distance Angles C211_a 1.7437 (0.0075) Ni77_a 2.1616 (0.0032) 104.80 (0.34) S211_a - C211_a S212_a - Distance Angles C212_a 1.7425 (0.0079) Ni77_a 2.1652 (0.0036) 102.43 (0.36) S212_a - C212_a S213_a - Distance Angles C213_a 1.7343 (0.0081) Ni77_a 2.1740 (0.0030) 102.79 (0.33) S213_a - C213_a S214_a - Distance Angles C214_a 1.7274 (0.0078) Ni77_a 2.1751 (0.0035) 104.01 (0.35) S214_a - C214_a Ni77_a - Distance Angles S211_a 2.1616 (0.0032) S212_a 2.1652 (0.0037) 92.16 (0.13) S213_a 2.1740 (0.0030) 178.55 (0.15) 89.17 (0.13) S214_a 2.1751 (0.0035) 86.67 (0.13) 178.77 (0.14) 92.00 (0.12) Ni77_a - S211_a S212_a S213_a C311_b - Distance Angles C312_b 1.3613 (0.0130) C315_b 1.3706 (0.0143) 123.24 (1.88) S311_b 1.7430 (0.0096) 117.76 (1.14) 117.19 (1.62) C311_b - C312_b C315_b C312_b - Distance Angles C311_b 1.3613 (0.0129) C316_b 1.4869 (0.0149) 121.23 (1.55) S312_b 1.7428 (0.0097) 122.46 (1.19) 114.86 (1.38) C312_b - C311_b C316_b C313_b - Distance Angles C314_b 1.3796 (0.0122) C317_b 1.4383 (0.0145) 121.39 (1.43) S313_b 1.7366 (0.0096) 121.27 (1.09) 117.30 (1.35) C313_b - C314_b C317_b C314_b - Distance Angles C313_b 1.3796 (0.0123) C318_b 1.4076 (0.0142) 118.90 (1.44) S314_b 1.7320 (0.0095) 118.91 (1.15) 121.93 (1.44) C314_b - C313_b C318_b C315_b - Distance Angles N311_b 1.1737 (0.0136) C311_b 1.3706 (0.0143) 173.57 (8.98) C315_b - N311_b C316_b - Distance Angles N312_b 1.1301 (0.0146) C312_b 1.4869 (0.0149) 163.86 (5.58) C316_b - N312_b C317_b - Distance Angles N313_b 1.1597 (0.0137) C313_b 1.4383 (0.0145) 169.39 (7.19) C317_b - N313_b C318_b - Distance Angles N314_b 1.1505 (0.0143) C314_b 1.4076 (0.0142) 172.35 (7.31) C318_b - N314_b N311_b - Distance Angles C315_b 1.1737 (0.0135) N311_b - N312_b - Distance Angles C316_b 1.1301 (0.0145) N312_b - N313_b - Distance Angles C317_b 1.1597 (0.0137) N313_b - N314_b - Distance Angles C318_b 1.1505 (0.0143) N314_b - S311_b - Distance Angles C311_b 1.7430 (0.0097) Ni37_b 2.1581 (0.0085) 104.38 (0.68) S311_b - C311_b S312_b - Distance Angles C312_b 1.7428 (0.0097) Ni37_b 2.1625 (0.0087) 101.94 (0.67) S312_b - C312_b S313_b - Distance Angles C313_b 1.7366 (0.0097) Ni37_b 2.1778 (0.0083) 102.82 (0.68) S313_b - C313_b S314_b - Distance Angles C314_b 1.7320 (0.0096) Ni37_b 2.1710 (0.0086) 104.30 (0.67) S314_b - C314_b Ni37_b - Distance Angles S311_b 2.1581 (0.0085) S312_b 2.1625 (0.0088) 92.43 (0.44) S314_b 2.1710 (0.0086) 87.64 (0.51) 179.16 (1.21) S313_b 2.1778 (0.0083) 178.86 (0.96) 87.93 (0.50) 92.02 (0.42) Ni37_b - S311_b S312_b S314_b C221_a - Distance Angles C222_a 1.3542 (0.0099) C225_a 1.3643 (0.0128) 123.55 (1.00) S221_a 1.7502 (0.0087) 117.02 (0.87) 119.43 (0.89) C221_a - C222_a C225_a C222_a - Distance Angles C221_a 1.3542 (0.0099) C226_a 1.4618 (0.0125) 120.32 (1.00) S222_a 1.7264 (0.0093) 123.53 (0.85) 116.13 (0.86) C222_a - C221_a C226_a C223_a - Distance Angles C224_a 1.3599 (0.0107) C227_a 1.4321 (0.0127) 122.44 (1.05) S223_a 1.7272 (0.0093) 121.48 (0.87) 116.03 (0.94) C223_a - C224_a C227_a C224_a - Distance Angles C223_a 1.3599 (0.0107) C228_a 1.4113 (0.0133) 122.11 (1.19) S224_a 1.7276 (0.0093) 119.04 (0.91) 118.31 (1.14) C224_a - C223_a C228_a C225_a - Distance Angles N221_a 1.1406 (0.0126) C221_a 1.3643 (0.0128) 176.16 (2.46) C225_a - N221_a C226_a - Distance Angles N222_a 1.1269 (0.0121) C222_a 1.4618 (0.0125) 174.53 (2.21) C226_a - N222_a C227_a - Distance Angles N223_a 1.1472 (0.0121) C223_a 1.4321 (0.0127) 179.44 (2.45) C227_a - N223_a C228_a - Distance Angles N224_a 1.1439 (0.0134) C224_a 1.4113 (0.0133) 174.83 (3.23) C228_a - N224_a N221_a - Distance Angles C225_a 1.1406 (0.0126) N221_a - N222_a - Distance Angles C226_a 1.1269 (0.0121) N222_a - N223_a - Distance Angles C227_a 1.1472 (0.0121) N223_a - N224_a - Distance Angles C228_a 1.1439 (0.0134) N224_a - S221_a - Distance Angles C221_a 1.7502 (0.0087) Ni88_a 2.1696 (0.0051) 104.27 (0.43) S221_a - C221_a S222_a - Distance Angles C222_a 1.7264 (0.0093) Ni88_a 2.1404 (0.0050) 102.92 (0.41) S222_a - C222_a S223_a - Distance Angles C223_a 1.7272 (0.0093) Ni88_a 2.1831 (0.0053) 103.31 (0.42) S223_a - C223_a S224_a - Distance Angles C224_a 1.7276 (0.0093) Ni88_a 2.1606 (0.0052) 104.97 (0.46) S224_a - C224_a Ni88_a - Distance Angles S222_a 2.1404 (0.0050) S224_a 2.1606 (0.0052) 177.98 (0.34) S221_a 2.1696 (0.0051) 92.19 (0.22) 89.56 (0.22) S223_a 2.1831 (0.0053) 87.10 (0.23) 91.11 (0.22) 177.34 (0.56) Ni88_a - S222_a S224_a S221_a C321_b - Distance Angles C322_b 1.3572 (0.0118) C325_b 1.3656 (0.0146) 123.18 (1.26) S321_b 1.7452 (0.0094) 116.67 (1.03) 119.33 (1.19) C321_b - C322_b C325_b C322_b - Distance Angles C321_b 1.3572 (0.0118) C326_b 1.4583 (0.0142) 120.71 (1.19) S322_b 1.7220 (0.0096) 124.14 (1.02) 115.15 (1.08) C322_b - C321_b C326_b C323_b - Distance Angles C324_b 1.3546 (0.0126) C327_b 1.4274 (0.0142) 122.72 (1.27) S323_b 1.7383 (0.0099) 121.02 (1.02) 116.19 (1.17) C323_b - C324_b C327_b C324_b - Distance Angles C323_b 1.3546 (0.0126) C328_b 1.4089 (0.0149) 122.30 (1.31) S324_b 1.7251 (0.0095) 119.11 (1.08) 117.45 (1.26) C324_b - C323_b C328_b C325_b - Distance Angles N321_b 1.1362 (0.0144) C321_b 1.3656 (0.0146) 175.40 (3.33) C325_b - N321_b C326_b - Distance Angles N322_b 1.1179 (0.0140) C322_b 1.4583 (0.0142) 178.29 (3.66) C326_b - N322_b C327_b - Distance Angles N323_b 1.1412 (0.0140) C323_b 1.4274 (0.0142) 176.60 (3.02) C327_b - N323_b C328_b - Distance Angles N324_b 1.1414 (0.0154) C324_b 1.4089 (0.0149) 176.68 (3.65) C328_b - N324_b N321_b - Distance Angles C325_b 1.1362 (0.0145) N321_b - N322_b - Distance Angles C326_b 1.1179 (0.0140) N322_b - N323_b - Distance Angles C327_b 1.1412 (0.0140) N323_b - N324_b - Distance Angles C328_b 1.1414 (0.0154) N324_b - S321_b - Distance Angles C321_b 1.7452 (0.0094) Ni38_b 2.1615 (0.0068) 103.83 (0.55) S321_b - C321_b S322_b - Distance Angles C322_b 1.7220 (0.0095) Ni38_b 2.1317 (0.0072) 102.01 (0.53) S322_b - C322_b S323_b - Distance Angles C323_b 1.7383 (0.0099) Ni38_b 2.1650 (0.0067) 103.68 (0.53) S323_b - C323_b S324_b - Distance Angles C324_b 1.7251 (0.0095) Ni38_b 2.1637 (0.0070) 104.99 (0.59) S324_b - C324_b Ni38_b - Distance Angles S322_b 2.1317 (0.0072) S321_b 2.1615 (0.0068) 93.03 (0.32) S324_b 2.1637 (0.0070) 178.67 (0.46) 88.19 (0.34) S323_b 2.1650 (0.0067) 87.66 (0.33) 178.89 (0.72) 91.13 (0.32) Ni38_b - S322_b S321_b S324_b C231_a - Distance Angles C232_a 1.3601 (0.0116) C235_a 1.3873 (0.0126) 122.39 (1.07) S231_a 1.7491 (0.0094) 117.06 (0.85) 120.55 (1.00) C231_a - C232_a C235_a C232_a - Distance Angles C231_a 1.3601 (0.0116) C236_a 1.4785 (0.0137) 119.36 (1.25) S232_a 1.7412 (0.0096) 123.19 (0.91) 116.82 (1.21) C232_a - C231_a C236_a C233_a - Distance Angles C234_a 1.3699 (0.0117) C237_a 1.4447 (0.0136) 119.91 (1.12) S233_a 1.7325 (0.0099) 122.54 (1.00) 117.38 (1.01) C233_a - C234_a C237_a C234_a - Distance Angles C233_a 1.3699 (0.0117) C238_a 1.4129 (0.0132) 122.86 (1.18) S234_a 1.7273 (0.0100) 117.36 (0.96) 118.89 (1.07) C234_a - C233_a C238_a C235_a - Distance Angles N231_a 1.1683 (0.0119) C231_a 1.3873 (0.0126) 176.25 (1.85) C235_a - N231_a C236_a - Distance Angles N232_a 1.1389 (0.0140) C232_a 1.4785 (0.0137) 177.89 (3.12) C236_a - N232_a C237_a - Distance Angles N233_a 1.1558 (0.0136) C233_a 1.4447 (0.0136) 173.47 (1.93) C237_a - N233_a C238_a - Distance Angles N234_a 1.1675 (0.0132) C234_a 1.4129 (0.0132) 177.20 (2.14) C238_a - N234_a N231_a - Distance Angles C235_a 1.1683 (0.0119) N231_a - N232_a - Distance Angles C236_a 1.1389 (0.0140) N232_a - N233_a - Distance Angles C237_a 1.1558 (0.0136) N233_a - N234_a - Distance Angles C238_a 1.1675 (0.0132) N234_a - S231_a - Distance Angles C231_a 1.7491 (0.0094) Ni99_a 2.1954 (0.0052) 104.89 (0.44) S231_a - C231_a S232_a - Distance Angles C232_a 1.7412 (0.0096) Ni99_a 2.1696 (0.0056) 103.18 (0.48) S232_a - C232_a S233_a - Distance Angles C233_a 1.7325 (0.0099) Ni99_a 2.1728 (0.0056) 103.07 (0.50) S233_a - C233_a S234_a - Distance Angles C234_a 1.7273 (0.0100) Ni99_a 2.1661 (0.0056) 105.75 (0.50) S234_a - C234_a Ni99_a - Distance Angles S234_a 2.1661 (0.0056) S232_a 2.1696 (0.0056) 178.53 (0.33) S233_a 2.1728 (0.0056) 91.12 (0.23) 89.45 (0.23) S231_a 2.1954 (0.0052) 88.53 (0.24) 90.90 (0.22) 179.65 (0.29) Ni99_a - S234_a S232_a S233_a C331_b - Distance Angles C332_b 1.3557 (0.0132) C335_b 1.3833 (0.0140) 123.54 (1.20) S331_b 1.7573 (0.0098) 116.93 (0.97) 119.19 (1.12) C331_b - C332_b C335_b C332_b - Distance Angles C331_b 1.3557 (0.0132) C336_b 1.4818 (0.0148) 118.70 (1.20) S332_b 1.7344 (0.0096) 123.69 (1.03) 117.57 (1.19) C332_b - C331_b C336_b C333_b - Distance Angles C334_b 1.3699 (0.0134) C337_b 1.4443 (0.0151) 118.46 (1.29) S333_b 1.7401 (0.0099) 123.08 (1.10) 118.19 (1.24) C333_b - C334_b C337_b C334_b - Distance Angles C333_b 1.3699 (0.0134) C338_b 1.4145 (0.0148) 124.37 (1.28) S334_b 1.7318 (0.0099) 117.37 (1.07) 117.81 (1.18) C334_b - C333_b C338_b C335_b - Distance Angles N331_b 1.1685 (0.0137) C331_b 1.3833 (0.0140) 174.78 (2.40) C335_b - N331_b C336_b - Distance Angles N332_b 1.1406 (0.0163) C332_b 1.4818 (0.0148) 173.56 (2.92) C336_b - N332_b C337_b - Distance Angles N333_b 1.1547 (0.0154) C333_b 1.4443 (0.0151) 178.79 (3.55) C337_b - N333_b C338_b - Distance Angles N334_b 1.1719 (0.0149) C334_b 1.4145 (0.0148) 177.71 (2.34) C338_b - N334_b N331_b - Distance Angles C335_b 1.1685 (0.0137) N331_b - N332_b - Distance Angles C336_b 1.1406 (0.0163) N332_b - N333_b - Distance Angles C337_b 1.1547 (0.0154) N333_b - N334_b - Distance Angles C338_b 1.1719 (0.0149) N334_b - S331_b - Distance Angles C331_b 1.7573 (0.0098) Ni39_b 2.1910 (0.0055) 105.34 (0.49) S331_b - C331_b S332_b - Distance Angles C332_b 1.7344 (0.0096) Ni39_b 2.1937 (0.0066) 103.09 (0.53) S332_b - C332_b S333_b - Distance Angles C333_b 1.7401 (0.0099) Ni39_b 2.1524 (0.0063) 102.80 (0.56) S333_b - C333_b S334_b - Distance Angles C334_b 1.7318 (0.0099) Ni39_b 2.1862 (0.0061) 104.64 (0.55) S334_b - C334_b Ni39_b - Distance Angles S333_b 2.1524 (0.0063) S334_b 2.1862 (0.0061) 91.90 (0.28) S331_b 2.1910 (0.0055) 178.97 (0.39) 88.71 (0.23) S332_b 2.1937 (0.0066) 88.80 (0.29) 179.17 (0.34) 90.59 (0.25) Ni39_b - S333_b S334_b S331_b FMAP and GRID set by program FMAP 2 1 146 GRID -0.699 -1 -1 0.699 1 1 R1 = 0.1529 for 16289 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.72 at 0.1111 0.4241 0.4380 [ 1.37 A from S201 ] Deepest hole -0.78 at 0.9923 0.3738 0.4514 [ 0.88 A from CO5 ] Mean = 0.00, Rms deviation from mean = 0.09 e/A^3, Highest memory used = 24978 /337429 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.6111 -0.0759 0.4380 1.00000 0.05 0.72 1.37 S201 2.26 C201 2.45 H42 2.76 C205 Q2 1 0.6720 -0.0370 0.4934 1.00000 0.05 0.67 1.30 S201 2.00 H39 2.31 C201 2.38 H52 Q3 1 0.4257 1.1265 1.1156 1.00000 0.05 0.62 1.38 S212 1.96 H24 1.99 S312 2.23 S313 Q4 1 0.2657 0.1968 0.0876 1.00000 0.05 0.60 1.12 CO3 1.14 N76 1.91 N77 1.99 C80 Q5 1 0.1387 0.1625 0.1895 1.00000 0.05 0.60 1.28 S233 1.30 S333 2.20 C233 2.53 H104 Q6 1 0.3617 1.1586 1.0770 1.00000 0.05 0.57 1.22 S212 2.07 S312 2.09 S313 2.36 C212 Q7 1 0.5618 0.1525 0.4364 1.00000 0.05 0.57 1.39 S203 2.32 C203 2.43 H22 2.53 H117 Q8 1 0.6290 0.1737 0.4973 1.00000 0.05 0.55 1.32 S203 2.32 C203 2.63 H19 2.65 C48 Q9 1 0.1793 -0.0393 0.7330 1.00000 0.05 0.54 1.34 S321 1.40 S221 1.85 H67 2.20 C221 Q10 1 0.3121 0.9395 1.0605 1.00000 0.05 0.53 1.35 S214 1.72 C314 1.76 C318 1.94 S314 Shortest distances between peaks (including symmetry equivalents) 3 6 2.34 1 2 2.37 7 8 2.46 Time profile in seconds ----------------------- 0.14: Read and process instructions 0.00: Fit rigid groups 0.09: Interpret restraints etc. 0.15: Generate connectivity array 0.06: 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 0.01: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.04: Analyse other restraints etc. 11.97: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.02: OSF, H-atoms from difference map 0.50: Set up l.s. refinement 0.02: Generate idealized H-atoms 663.96: Structure factors and derivatives 4002.92: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 8.78: Apply other restraints 410.80: Solve l.s. equations 0.00: Generate HTAB table 0.61: Other dependent quantities, CIF, tables 1.02: Analysis of variance 0.19: Merge reflections for Fourier and .fcf 0.79: Fourier summations 0.88: Peaksearch 0.01: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2005src1310 finished at 12:01:06 Total CPU time: 5103.7 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++