+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXH-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 04src0380sq started at 13:23:46 on 08-Mar-2005 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04src0380r in P-1 CELL 0.71073 16.4145 17.7630 39.3637 89.111 78.093 78.667 ZERR 2.00 0.0023 0.0049 0.0086 0.018 0.014 0.014 LATT 1 SFAC C H N O F S GD UNIT 314 230 144 78 30 12 8 V = 11007.64 F(000) = 4720.0 Mu = 1.34 mm-1 Cell Wt = 9481.14 Rho = 1.430 MERG 2 OMIT -3.00 55.00 OMIT 2 4 9 SHEL 7 0.77 DELU 0.01 SIMU 0.01 SIZE 0.24 0.16 0.08 ACTA FMAP 2 PLAN 10 BOND $H WGHT 0.20000 L.S. 2 TEMP -153.00 FVAR 1.44713 0.44773 GD1 7 0.437238 0.489524 0.387037 11.00000 0.04571 0.07177 = 0.05340 -0.00283 0.00228 -0.01264 GD2 7 0.469788 0.315133 0.323392 11.00000 0.05257 0.07386 = 0.04764 -0.00073 0.00409 -0.01695 GD3 7 0.571140 0.479539 0.110174 11.00000 0.06330 0.08580 = 0.05883 -0.00462 0.01000 -0.02327 GD4 7 0.565198 0.308203 0.173908 11.00000 0.06234 0.07993 = 0.05306 -0.00991 0.00271 -0.01701 O161 4 0.391745 0.594477 0.349263 11.00000 0.07137 0.09026 = 0.06914 0.02382 -0.00524 -0.00931 O162 4 0.518503 0.446405 0.326472 11.00000 0.04613 0.08030 = 0.05361 0.00176 -0.00109 -0.02208 O163 4 0.431219 0.396423 0.275567 11.00000 0.04579 0.08159 = 0.05192 -0.00157 -0.00056 -0.02475 O164 4 0.623730 0.565138 0.144731 11.00000 0.10232 0.11547 = 0.10501 -0.02222 -0.00073 -0.05113 O165 4 0.503561 0.458287 0.173247 11.00000 0.06681 0.07493 = 0.05736 -0.01185 0.01211 -0.01004 O166 4 0.596666 0.369888 0.223585 11.00000 0.05518 0.09051 = 0.05053 -0.01168 0.00642 -0.01809 MOLE 1 C1 1 0.103652 0.392622 0.524069 11.00000 0.07231 0.11059 = 0.11130 -0.01045 -0.00454 -0.03238 AFIX 43 H1 2 0.070660 0.418491 0.508641 11.00000 -1.20000 AFIX 0 C2 1 0.064674 0.360510 0.553953 11.00000 0.06757 0.11033 = 0.11600 -0.01583 0.00861 -0.03056 AFIX 43 H2 2 0.005151 0.362532 0.558332 11.00000 -1.20000 AFIX 0 C3 1 0.110402 0.326411 0.576886 11.00000 0.07822 0.11196 = 0.09418 -0.01049 0.01936 -0.03342 AFIX 43 H3 2 0.083991 0.302852 0.596875 11.00000 -1.20000 AFIX 0 C4 1 0.194609 0.326566 0.570750 11.00000 0.07448 0.10638 = 0.08009 0.00158 0.00375 -0.03746 AFIX 43 H4 2 0.227451 0.307284 0.587379 11.00000 -1.20000 AFIX 0 C5 1 0.231394 0.354847 0.540322 11.00000 0.07153 0.10152 = 0.07490 0.00007 0.00611 -0.02968 C6 1 0.324770 0.354211 0.532632 11.00000 0.07165 0.08869 = 0.06539 0.00284 0.00143 -0.02899 C7 1 0.454857 0.422183 0.465442 11.00000 0.05359 0.06209 = 0.05954 0.00097 -0.00853 -0.00519 C8 1 0.539947 0.441198 0.453516 11.00000 0.05596 0.07893 = 0.05721 -0.00362 0.00137 -0.01345 C9 1 0.606475 0.421945 0.471234 11.00000 0.06072 0.09793 = 0.05927 -0.00051 -0.00347 -0.01821 AFIX 43 H9 2 0.598394 0.396480 0.492713 11.00000 -1.20000 AFIX 0 C10 1 0.682613 0.440111 0.457345 11.00000 0.06393 0.10966 = 0.05667 -0.01024 0.00189 -0.02105 AFIX 43 H10 2 0.729954 0.423959 0.467940 11.00000 -1.20000 AFIX 0 C11 1 0.690240 0.482087 0.427818 11.00000 0.05509 0.09921 = 0.05432 -0.01312 0.00616 -0.01405 AFIX 43 H11 2 0.742176 0.497865 0.418435 11.00000 -1.20000 AFIX 0 C12 1 0.621547 0.501524 0.411618 11.00000 0.05633 0.08655 = 0.05686 -0.01157 -0.00138 -0.02156 C13 1 0.618004 0.551908 0.381698 11.00000 0.06140 0.08752 = 0.06440 -0.00271 -0.00265 -0.02500 C14 1 0.735352 0.666300 0.327970 11.00000 0.10817 0.11734 = 0.10110 -0.00093 -0.01257 -0.06683 C15 1 0.729017 0.718040 0.301028 11.00000 0.14214 0.11709 = 0.11327 0.00364 -0.01762 -0.06800 C16 1 0.800738 0.744401 0.284955 11.00000 0.15370 0.12950 = 0.11518 0.01957 -0.00262 -0.06442 AFIX 43 H16 2 0.852978 0.731181 0.292502 11.00000 -1.20000 AFIX 0 C17 1 0.791281 0.791518 0.257029 11.00000 0.17107 0.15430 = 0.12619 0.02298 -0.00726 -0.05609 AFIX 43 H17 2 0.838966 0.811410 0.245418 11.00000 -1.20000 AFIX 0 C18 1 0.719257 0.810542 0.245519 11.00000 0.18177 0.16094 = 0.13167 0.01669 -0.02614 -0.05246 AFIX 43 H18 2 0.715809 0.837684 0.224715 11.00000 -1.20000 AFIX 0 C19 1 0.650651 0.787923 0.266012 11.00000 0.17789 0.15372 = 0.14072 0.01002 -0.04015 -0.05966 AFIX 43 H19 2 0.596517 0.807590 0.260873 11.00000 -1.20000 AFIX 0 N1 3 0.187376 0.386896 0.517222 11.00000 0.07204 0.11045 = 0.08904 -0.00111 -0.00171 -0.03273 N2 3 0.375065 0.318916 0.551802 11.00000 0.08979 0.12260 = 0.05386 0.01259 -0.01333 -0.03328 AFIX 93 H2A 2 0.430328 0.315202 0.545212 11.00000 -1.20000 H2B 2 0.353919 0.298688 0.571396 11.00000 -1.20000 AFIX 0 N3 3 0.351701 0.386095 0.502850 11.00000 0.05787 0.07724 = 0.05498 -0.00081 -0.00065 -0.02156 N4 3 0.436896 0.393478 0.495268 11.00000 0.05843 0.07096 = 0.04751 0.00278 -0.00072 -0.01298 N5 3 0.547508 0.480245 0.424508 11.00000 0.05621 0.07725 = 0.05971 -0.00918 -0.00274 -0.01636 N6 3 0.686163 0.581457 0.368769 11.00000 0.06630 0.10302 = 0.08048 -0.00121 -0.00280 -0.03803 N7 3 0.672795 0.631362 0.342218 11.00000 0.08536 0.11419 = 0.08644 0.00648 -0.00214 -0.05061 N8 3 0.810850 0.643267 0.336690 11.00000 0.09741 0.15708 = 0.12384 0.00979 -0.01637 -0.07425 AFIX 93 H8A 2 0.817716 0.606011 0.351459 11.00000 -1.20000 H8B 2 0.853602 0.665386 0.327652 11.00000 -1.20000 AFIX 0 N9 3 0.653405 0.739175 0.293392 11.00000 0.16477 0.13969 = 0.13712 0.01093 -0.03323 -0.05349 O1 4 0.403000 0.439443 0.444180 11.00000 0.04782 0.05609 = 0.05961 -0.00072 0.00277 0.00240 O2 4 0.548446 0.565629 0.369879 11.00000 0.05889 0.08490 = 0.06719 -0.00350 -0.00265 -0.02699 MOLE 2 SAME 0.01 C1 > O2 C21 1 0.105513 0.041155 0.439895 11.00000 0.10864 0.10310 = 0.11746 0.00917 0.01294 -0.04850 AFIX 43 H21 2 0.070598 0.013894 0.455697 11.00000 -1.20000 AFIX 0 C22 1 0.072212 0.086776 0.415243 11.00000 0.10084 0.09541 = 0.12512 0.00668 0.01229 -0.04050 AFIX 43 H22 2 0.013790 0.092158 0.414645 11.00000 -1.20000 AFIX 0 C23 1 0.122548 0.123794 0.391960 11.00000 0.09858 0.08606 = 0.12181 0.01474 0.00978 -0.02353 AFIX 43 H23 2 0.100162 0.153945 0.374621 11.00000 -1.20000 AFIX 0 C24 1 0.205092 0.117250 0.393731 11.00000 0.08993 0.06657 = 0.09514 0.00986 0.01320 -0.03123 AFIX 43 H24 2 0.240211 0.145846 0.378780 11.00000 -1.20000 AFIX 0 C25 1 0.237425 0.069237 0.417171 11.00000 0.09711 0.07012 = 0.09222 0.00511 0.01179 -0.03503 C26 1 0.329507 0.065136 0.416973 11.00000 0.09883 0.06363 = 0.08330 0.00715 0.01118 -0.02451 C27 1 0.478285 0.157889 0.370632 11.00000 0.07120 0.07487 = 0.06647 0.00656 0.00638 -0.01444 C28 1 0.570545 0.155302 0.358082 11.00000 0.07378 0.07399 = 0.07207 0.00579 0.00666 -0.00167 C29 1 0.635692 0.106278 0.370062 11.00000 0.08221 0.08165 = 0.07375 0.00693 -0.00458 -0.00303 AFIX 43 H29 2 0.622746 0.075215 0.389528 11.00000 -1.20000 AFIX 0 C30 1 0.717058 0.103411 0.353778 11.00000 0.07819 0.09001 = 0.08071 0.00145 -0.01480 0.00406 AFIX 43 H30 2 0.761951 0.068107 0.360578 11.00000 -1.20000 AFIX 0 C31 1 0.733564 0.152653 0.327152 11.00000 0.06698 0.08924 = 0.07751 -0.00185 -0.00243 0.00623 AFIX 43 H31 2 0.790320 0.151257 0.315101 11.00000 -1.20000 AFIX 0 C32 1 0.667057 0.204632 0.317830 11.00000 0.05713 0.07754 = 0.05844 -0.01042 -0.00156 -0.00677 C33 1 0.676457 0.262287 0.290792 11.00000 0.05283 0.08692 = 0.05864 -0.01494 0.00379 -0.01049 C34 1 0.843341 0.321124 0.233044 11.00000 0.06042 0.12406 = 0.06677 -0.01218 0.00652 -0.02322 C35 1 0.854678 0.373835 0.206537 11.00000 0.06641 0.13648 = 0.07689 -0.00380 0.00400 -0.04161 C36 1 0.934296 0.381783 0.188535 11.00000 0.07620 0.15702 = 0.09479 0.01049 0.01160 -0.04434 AFIX 43 H36 2 0.985378 0.352629 0.193473 11.00000 -1.20000 AFIX 0 C37 1 0.933402 0.436104 0.162546 11.00000 0.08964 0.16742 = 0.09782 0.02101 0.01762 -0.04587 AFIX 43 H37 2 0.986625 0.443011 0.149294 11.00000 -1.20000 AFIX 0 C38 1 0.864151 0.478707 0.154950 11.00000 0.10742 0.16319 = 0.09770 0.01851 0.00501 -0.04038 AFIX 43 H38 2 0.865796 0.511569 0.135652 11.00000 -1.20000 AFIX 0 C39 1 0.790034 0.471806 0.177006 11.00000 0.09752 0.15415 = 0.09570 0.00823 -0.00623 -0.04682 AFIX 43 H39 2 0.740199 0.508227 0.175473 11.00000 -1.20000 AFIX 0 N21 3 0.187573 0.035709 0.441310 11.00000 0.10976 0.10737 = 0.11802 0.01596 0.01534 -0.04076 N22 3 0.372712 0.017826 0.435210 11.00000 0.10885 0.09085 = 0.11436 0.03310 0.00389 -0.01831 AFIX 93 H22A 2 0.427494 0.016112 0.433036 11.00000 -1.20000 H22B 2 0.347250 -0.012564 0.449760 11.00000 -1.20000 AFIX 0 N23 3 0.366291 0.111864 0.394728 11.00000 0.08347 0.07131 = 0.08412 -0.00076 0.00708 -0.02818 N24 3 0.454510 0.104584 0.389581 11.00000 0.07877 0.07261 = 0.08310 0.00823 0.00506 -0.01725 N25 3 0.586679 0.205129 0.333233 11.00000 0.06155 0.07153 = 0.06306 -0.00427 0.00115 -0.01097 N26 3 0.755421 0.263888 0.274725 11.00000 0.05256 0.10569 = 0.06149 -0.01936 0.00525 -0.01879 N27 3 0.764308 0.317003 0.248854 11.00000 0.05662 0.11189 = 0.05813 -0.02371 0.01076 -0.02641 N28 3 0.908826 0.275121 0.243031 11.00000 0.05763 0.14711 = 0.08892 -0.00341 -0.00029 -0.01667 AFIX 93 H28A 2 0.899395 0.242693 0.259837 11.00000 -1.20000 H28B 2 0.961247 0.277350 0.232780 11.00000 -1.20000 AFIX 0 N29 3 0.782853 0.416113 0.201070 11.00000 0.08199 0.14191 = 0.07290 -0.00344 -0.01737 -0.04107 O21 4 0.426636 0.215342 0.360149 11.00000 0.06060 0.07427 = 0.06726 0.00883 -0.00037 -0.02668 O22 4 0.608314 0.306234 0.284571 11.00000 0.05112 0.08415 = 0.05166 -0.00258 0.00906 -0.01330 MOLE 3 SAME 0.01 C1 > O2 C41 1 0.398810 0.658744 0.435446 11.00000 0.06718 0.05524 = 0.06856 0.00565 -0.01185 -0.00878 AFIX 43 H41 2 0.455036 0.659458 0.423316 11.00000 -1.20000 AFIX 0 C42 1 0.357363 0.715179 0.460442 11.00000 0.07683 0.06602 = 0.07873 -0.00854 -0.01126 -0.01344 AFIX 43 H42 2 0.385892 0.753472 0.466023 11.00000 -1.20000 AFIX 0 C43 1 0.275613 0.715701 0.477019 11.00000 0.07841 0.07082 = 0.08012 -0.01345 -0.00503 -0.00306 AFIX 43 H43 2 0.246105 0.755372 0.493502 11.00000 -1.20000 AFIX 0 C44 1 0.236872 0.658801 0.469676 11.00000 0.07120 0.06693 = 0.07848 -0.00451 0.00028 -0.00630 AFIX 43 H44 2 0.180560 0.657259 0.481439 11.00000 -1.20000 AFIX 0 C45 1 0.280124 0.603967 0.445158 11.00000 0.05667 0.06651 = 0.07115 -0.00258 0.00158 -0.00531 C46 1 0.235719 0.547395 0.432637 11.00000 0.05504 0.07671 = 0.06304 -0.00058 0.00860 -0.00849 C47 1 0.288325 0.412331 0.368334 11.00000 0.04671 0.07899 = 0.04652 0.00582 -0.00306 -0.01883 C48 1 0.255368 0.355254 0.350753 11.00000 0.05821 0.08536 = 0.05559 0.00577 -0.00577 -0.03029 C49 1 0.171535 0.345302 0.357034 11.00000 0.06406 0.09364 = 0.06952 0.00695 -0.00727 -0.03192 AFIX 43 H49 2 0.130863 0.375618 0.374800 11.00000 -1.20000 AFIX 0 C50 1 0.146189 0.293615 0.338546 11.00000 0.07583 0.09037 = 0.07755 0.00639 -0.01519 -0.04013 AFIX 43 H50 2 0.088511 0.288494 0.342214 11.00000 -1.20000 AFIX 0 C51 1 0.208149 0.249290 0.314347 11.00000 0.08199 0.09362 = 0.08322 0.00138 -0.01765 -0.04715 AFIX 43 H51 2 0.193871 0.211773 0.300905 11.00000 -1.20000 AFIX 0 C52 1 0.292006 0.258741 0.309262 11.00000 0.08507 0.08745 = 0.06955 -0.00221 -0.01407 -0.03705 C53 1 0.363607 0.215820 0.283972 11.00000 0.10184 0.07835 = 0.07262 -0.00674 -0.01377 -0.03864 C54 1 0.406024 0.069390 0.222539 11.00000 0.23464 0.11659 = 0.12479 -0.03968 -0.03467 -0.04192 C55 1 0.476136 0.019395 0.203348 11.00000 0.26161 0.11647 = 0.12951 -0.04532 -0.02154 -0.04548 C56 1 0.465432 -0.033635 0.180062 11.00000 0.27930 0.12736 = 0.14176 -0.05296 -0.01426 -0.05617 AFIX 43 H56 2 0.411670 -0.036846 0.175404 11.00000 -1.20000 AFIX 0 C57 1 0.541126 -0.082007 0.164048 11.00000 0.28713 0.12768 = 0.14796 -0.04408 -0.01341 -0.04037 AFIX 43 H57 2 0.536906 -0.125397 0.151192 11.00000 -1.20000 AFIX 0 C58 1 0.618669 -0.072006 0.165409 11.00000 0.28008 0.12421 = 0.14281 -0.03291 -0.02141 -0.03019 AFIX 43 H58 2 0.669120 -0.105120 0.153750 11.00000 -1.20000 AFIX 0 C59 1 0.618660 -0.009382 0.185236 11.00000 0.26520 0.12179 = 0.13480 -0.02735 -0.02575 -0.02441 AFIX 43 H59 2 0.672613 0.002053 0.185645 11.00000 -1.20000 AFIX 0 N41 3 0.359832 0.603433 0.428405 11.00000 0.06159 0.06317 = 0.06561 0.00001 -0.01062 -0.00121 N42 3 0.161193 0.535529 0.447841 11.00000 0.05724 0.10105 = 0.07578 -0.01437 0.01184 -0.02081 AFIX 93 H42A 2 0.138758 0.501110 0.439120 11.00000 -1.20000 H42B 2 0.133245 0.561925 0.466840 11.00000 -1.20000 AFIX 0 N43 3 0.279435 0.508553 0.403973 11.00000 0.05630 0.08078 = 0.04895 0.00069 -0.00129 -0.01203 N44 3 0.238554 0.455560 0.392397 11.00000 0.05163 0.07964 = 0.05718 0.00173 0.00416 -0.02182 N45 3 0.314943 0.311725 0.326952 11.00000 0.06163 0.08188 = 0.05724 0.00554 -0.00899 -0.03134 N46 3 0.347723 0.160466 0.265664 11.00000 0.14262 0.09258 = 0.10433 -0.02308 -0.03791 -0.04080 N47 3 0.419870 0.123558 0.242417 11.00000 0.18626 0.10474 = 0.11162 -0.03133 -0.03931 -0.02284 N48 3 0.325678 0.068407 0.220839 11.00000 0.25050 0.14180 = 0.15822 -0.03610 -0.03627 -0.08861 AFIX 93 H48A 2 0.283884 0.102906 0.232653 11.00000 -1.20000 H48B 2 0.314619 0.033260 0.207907 11.00000 -1.20000 AFIX 0 N49 3 0.549599 0.038634 0.204549 11.00000 0.24985 0.11610 = 0.12187 -0.02862 -0.02830 -0.03138 O41 4 0.369296 0.413569 0.357575 11.00000 0.02824 0.08095 = 0.05801 -0.00218 0.00335 -0.01778 O42 4 0.439690 0.227172 0.282774 11.00000 0.09596 0.07447 = 0.05681 -0.00201 -0.01251 -0.02206 MOLE 4 SAME 0.01 C1 > O2 C61 1 0.392240 0.819706 0.231930 11.00000 0.30539 0.11480 = 0.15322 -0.02206 0.03131 -0.02784 AFIX 43 H61 2 0.445891 0.804660 0.238183 11.00000 -1.20000 AFIX 0 C62 1 0.333252 0.880185 0.249574 11.00000 0.30581 0.10611 = 0.15757 -0.00981 0.04498 -0.03168 AFIX 43 H62 2 0.347938 0.907822 0.267131 11.00000 -1.20000 AFIX 0 C63 1 0.254638 0.900819 0.242260 11.00000 0.29716 0.09951 = 0.15293 -0.01029 0.05432 -0.03749 AFIX 43 H63 2 0.214536 0.943015 0.254095 11.00000 -1.20000 AFIX 0 C64 1 0.235378 0.859281 0.217568 11.00000 0.29108 0.10153 = 0.13920 -0.00922 0.05839 -0.02318 AFIX 43 H64 2 0.179735 0.869310 0.212952 11.00000 -1.20000 AFIX 0 C65 1 0.296876 0.802710 0.199328 11.00000 0.26587 0.09879 = 0.13128 -0.00295 0.05780 -0.01835 C66 1 0.277478 0.757712 0.171198 11.00000 0.21905 0.10112 = 0.12119 -0.00034 0.05805 -0.00290 C67 1 0.385756 0.602962 0.118947 11.00000 0.10131 0.07404 = 0.08612 0.00511 0.01027 -0.01188 C68 1 0.379961 0.552992 0.090230 11.00000 0.07596 0.08253 = 0.08621 0.01176 0.00099 -0.00925 C69 1 0.306646 0.554707 0.077179 11.00000 0.07714 0.09885 = 0.09417 0.01026 -0.00240 -0.00472 AFIX 43 H69 2 0.254654 0.586933 0.087976 11.00000 -1.20000 AFIX 0 C70 1 0.309988 0.510170 0.049025 11.00000 0.07296 0.09595 = 0.09432 0.01118 -0.00937 -0.01074 AFIX 43 H70 2 0.260839 0.511613 0.039641 11.00000 -1.20000 AFIX 0 C71 1 0.385635 0.462931 0.034300 11.00000 0.07592 0.09962 = 0.08459 -0.00144 -0.00991 -0.01746 AFIX 43 H71 2 0.389599 0.431350 0.014536 11.00000 -1.20000 AFIX 0 C72 1 0.456445 0.462074 0.048812 11.00000 0.06605 0.09550 = 0.07384 0.00722 -0.00322 -0.01837 C73 1 0.542235 0.415988 0.036518 11.00000 0.07482 0.09255 = 0.06875 0.00020 -0.00550 -0.01515 C74 1 0.668337 0.296178 -0.030619 11.00000 0.11878 0.11448 = 0.07877 0.00021 0.00368 0.00396 C75 1 0.755993 0.273265 -0.042789 11.00000 0.12520 0.12142 = 0.11068 0.01153 0.02208 0.01319 C76 1 0.791618 0.221572 -0.070137 11.00000 0.12991 0.12788 = 0.12930 0.00913 0.02146 0.02428 AFIX 43 H76 2 0.758336 0.198255 -0.082305 11.00000 -1.20000 AFIX 0 C77 1 0.879752 0.206203 -0.078531 11.00000 0.13432 0.14526 = 0.14819 0.01505 0.02868 0.02992 AFIX 43 H77 2 0.906607 0.172215 -0.097739 11.00000 -1.20000 AFIX 0 C78 1 0.929393 0.235238 -0.061844 11.00000 0.11989 0.15397 = 0.15593 0.01850 0.02895 0.02296 AFIX 43 H78 2 0.989398 0.218943 -0.066603 11.00000 -1.20000 AFIX 0 C79 1 0.887129 0.290592 -0.037207 11.00000 0.11162 0.14564 = 0.15323 0.02416 0.02740 0.01943 AFIX 43 H79 2 0.920038 0.317990 -0.026676 11.00000 -1.20000 AFIX 0 N61 3 0.374195 0.782485 0.206230 11.00000 0.28631 0.11054 = 0.14540 -0.01085 0.03110 -0.02533 N62 3 0.202673 0.767689 0.163842 11.00000 0.22383 0.16059 = 0.14000 0.01691 0.03298 0.05180 AFIX 93 H62A 2 0.191736 0.735474 0.149422 11.00000 -1.20000 H62B 2 0.162860 0.806673 0.173272 11.00000 -1.20000 AFIX 0 N63 3 0.339356 0.699262 0.157391 11.00000 0.17502 0.08960 = 0.10874 -0.00462 0.05084 -0.01365 N64 3 0.320995 0.655030 0.131674 11.00000 0.13056 0.08848 = 0.10788 0.00459 0.03547 -0.00838 N65 3 0.451753 0.503843 0.077250 11.00000 0.06659 0.08432 = 0.07121 0.00888 0.00142 -0.01435 N66 3 0.557094 0.377086 0.006594 11.00000 0.08334 0.10263 = 0.06207 0.00331 -0.00555 -0.01642 N67 3 0.642531 0.344566 -0.003215 11.00000 0.09470 0.10422 = 0.06219 0.00232 0.00135 -0.00431 N68 3 0.609185 0.277612 -0.046031 11.00000 0.16974 0.13399 = 0.07007 -0.00994 -0.03054 -0.00213 AFIX 93 H68A 2 0.555133 0.297215 -0.038022 11.00000 -1.20000 H68B 2 0.624382 0.245815 -0.064164 11.00000 -1.20000 AFIX 0 N69 3 0.800686 0.309130 -0.026724 11.00000 0.10342 0.12782 = 0.12754 0.02083 0.02583 0.01057 O61 4 0.458964 0.590474 0.128299 11.00000 0.10078 0.06556 = 0.08209 -0.00099 0.01501 -0.02376 O62 4 0.600586 0.415765 0.054504 11.00000 0.06348 0.09175 = 0.05783 -0.00341 0.00188 -0.01127 MOLE 5 SAME 0.01 C1 > O2 C81 1 0.228100 0.558508 0.319671 11.00000 0.11617 0.11704 = 0.11327 0.00671 -0.04378 -0.02230 AFIX 43 H81 2 0.275675 0.575280 0.324963 11.00000 -1.20000 AFIX 0 C82 1 0.147363 0.590383 0.337630 11.00000 0.12592 0.12684 = 0.12216 -0.01656 -0.02813 -0.01479 AFIX 43 H82 2 0.139526 0.630328 0.354461 11.00000 -1.20000 AFIX 0 C83 1 0.079040 0.564652 0.331248 11.00000 0.10997 0.14294 = 0.13354 -0.03521 -0.01396 -0.00288 AFIX 43 H83 2 0.023398 0.585413 0.343846 11.00000 -1.20000 AFIX 0 C84 1 0.091931 0.509061 0.306666 11.00000 0.09297 0.13489 = 0.11965 -0.02885 -0.00924 -0.00755 AFIX 43 H84 2 0.045440 0.489914 0.301677 11.00000 -1.20000 AFIX 0 C85 1 0.172691 0.480750 0.289079 11.00000 0.07422 0.11062 = 0.08749 -0.00223 -0.01362 -0.01425 C86 1 0.188548 0.416361 0.262735 11.00000 0.06073 0.09538 = 0.07247 0.00715 -0.01121 -0.01578 C87 1 0.359672 0.313177 0.206670 11.00000 0.06423 0.08521 = 0.06264 0.00729 0.00435 -0.03066 C88 1 0.379276 0.248025 0.181206 11.00000 0.08034 0.09556 = 0.06678 -0.00294 -0.00861 -0.03525 C89 1 0.318637 0.210917 0.172705 11.00000 0.09317 0.11340 = 0.09157 -0.01471 -0.00860 -0.04310 AFIX 43 H89 2 0.260876 0.226346 0.184153 11.00000 -1.20000 AFIX 0 C90 1 0.340305 0.153445 0.148514 11.00000 0.10630 0.11071 = 0.10929 -0.02520 -0.01491 -0.04627 AFIX 43 H90 2 0.298581 0.129667 0.142006 11.00000 -1.20000 AFIX 0 C91 1 0.424894 0.130662 0.133675 11.00000 0.10711 0.10039 = 0.09698 -0.01652 -0.01264 -0.03557 AFIX 43 H91 2 0.443268 0.088825 0.117360 11.00000 -1.20000 AFIX 0 C92 1 0.483350 0.169358 0.142744 11.00000 0.09782 0.08205 = 0.07160 -0.00508 -0.00953 -0.02549 C93 1 0.575060 0.152597 0.127829 11.00000 0.09785 0.08004 = 0.05761 -0.01175 -0.00110 -0.01937 C94 1 0.738018 0.009455 0.085204 11.00000 0.15027 0.09979 = 0.08887 -0.01465 0.00811 0.01324 C95 1 0.825486 0.002628 0.073265 11.00000 0.14779 0.12143 = 0.09660 -0.00626 0.00513 0.03739 C96 1 0.873289 -0.054567 0.050272 11.00000 0.15397 0.12996 = 0.10445 -0.00430 0.00981 0.04499 AFIX 43 H96 2 0.848906 -0.090735 0.040254 11.00000 -1.20000 AFIX 0 C97 1 0.960237 -0.055464 0.042774 11.00000 0.15541 0.15069 = 0.12324 -0.00773 0.00430 0.04903 AFIX 43 H97 2 0.996028 -0.098067 0.029476 11.00000 -1.20000 AFIX 0 C98 1 0.997509 -0.001758 0.052639 11.00000 0.14289 0.16215 = 0.12710 -0.01543 -0.00854 0.05144 AFIX 43 H98 2 1.055395 0.000675 0.044017 11.00000 -1.20000 AFIX 0 C99 1 0.943056 0.049664 0.076630 11.00000 0.13843 0.16142 = 0.13482 -0.01813 -0.01264 0.04073 AFIX 43 H99 2 0.966504 0.087239 0.086156 11.00000 -1.20000 AFIX 0 N81 3 0.240030 0.504922 0.295195 11.00000 0.09902 0.10211 = 0.10318 0.01076 -0.03028 -0.02488 N82 3 0.128235 0.384887 0.256795 11.00000 0.04629 0.12885 = 0.08958 -0.00169 -0.00035 -0.02675 AFIX 93 H82A 2 0.139343 0.347867 0.240928 11.00000 -1.20000 H82B 2 0.075988 0.400439 0.268610 11.00000 -1.20000 AFIX 0 N83 3 0.268620 0.395078 0.245637 11.00000 0.05400 0.09184 = 0.07059 0.00226 -0.00389 -0.02508 N84 3 0.282397 0.333636 0.221781 11.00000 0.05721 0.08540 = 0.06368 0.00969 -0.00185 -0.03270 N85 3 0.460792 0.226756 0.166480 11.00000 0.08408 0.08308 = 0.06160 -0.00451 -0.00257 -0.02728 N86 3 0.607503 0.085949 0.110768 11.00000 0.11283 0.08000 = 0.06639 -0.02064 0.00476 -0.02269 N87 3 0.695038 0.073652 0.102367 11.00000 0.11622 0.08546 = 0.07172 -0.01335 0.00903 -0.00078 N88 3 0.694348 -0.037537 0.073866 11.00000 0.21522 0.09796 = 0.13585 -0.04357 0.00684 -0.00912 AFIX 93 H88A 2 0.638531 -0.025612 0.077834 11.00000 -1.20000 H88B 2 0.721430 -0.080384 0.062437 11.00000 -1.20000 AFIX 0 N89 3 0.858549 0.051728 0.088014 11.00000 0.13589 0.14418 = 0.11964 -0.01250 -0.00253 0.03405 O81 4 0.425024 0.339283 0.212095 11.00000 0.05734 0.07922 = 0.05583 -0.00046 0.00267 -0.02493 O82 4 0.618623 0.202322 0.133600 11.00000 0.08371 0.08245 = 0.06619 -0.01861 0.00125 -0.00603 MOLE 6 SAME 0.01 C1 > O2 C101 1 0.588048 0.640556 0.059923 11.00000 0.09997 0.09877 = 0.09987 0.01877 -0.00958 -0.05843 AFIX 43 H101 2 0.531452 0.656401 0.072638 11.00000 -1.20000 AFIX 0 C102 1 0.621311 0.686302 0.034040 11.00000 0.10996 0.11244 = 0.10752 0.02312 -0.00798 -0.05657 AFIX 43 H102 2 0.587818 0.733970 0.029569 11.00000 -1.20000 AFIX 0 C103 1 0.700885 0.663899 0.015066 11.00000 0.11990 0.12737 = 0.10932 0.02463 0.00382 -0.05433 AFIX 43 H103 2 0.723096 0.694587 -0.003154 11.00000 -1.20000 AFIX 0 C104 1 0.748464 0.596608 0.022577 11.00000 0.10329 0.13233 = 0.10124 0.01953 0.00626 -0.05224 AFIX 43 H104 2 0.804536 0.579151 0.009618 11.00000 -1.20000 AFIX 0 C105 1 0.714365 0.554653 0.048997 11.00000 0.09335 0.12063 = 0.09651 0.01352 0.00796 -0.05459 C106 1 0.765921 0.483758 0.060330 11.00000 0.07725 0.12827 = 0.09519 0.00558 0.02223 -0.04035 C107 1 0.734004 0.354873 0.123273 11.00000 0.05003 0.10071 = 0.07145 -0.01409 -0.00189 -0.02533 C108 1 0.776866 0.289945 0.141122 11.00000 0.06060 0.09869 = 0.08760 -0.01425 -0.00934 -0.01350 C109 1 0.864244 0.261156 0.133422 11.00000 0.06447 0.11043 = 0.10584 -0.01180 -0.01144 -0.01226 AFIX 43 H109 2 0.900013 0.282685 0.115393 11.00000 -1.20000 AFIX 0 C110 1 0.897666 0.202355 0.151818 11.00000 0.07389 0.11381 = 0.11940 -0.00546 -0.02681 -0.00814 AFIX 43 H110 2 0.957103 0.182617 0.147414 11.00000 -1.20000 AFIX 0 C111 1 0.843116 0.172181 0.176989 11.00000 0.08279 0.10185 = 0.11136 -0.00704 -0.02452 -0.00044 AFIX 43 H111 2 0.864571 0.129282 0.189518 11.00000 -1.20000 AFIX 0 C112 1 0.756727 0.203660 0.184388 11.00000 0.08381 0.09439 = 0.09618 -0.00982 -0.02164 -0.00759 C113 1 0.692134 0.174989 0.209838 11.00000 0.09097 0.09544 = 0.09798 -0.00385 -0.03064 -0.01042 C114 1 0.676198 0.037477 0.273609 11.00000 0.19951 0.11597 = 0.13006 0.01427 -0.05281 -0.03812 C115 1 0.612473 0.008376 0.295840 11.00000 0.22309 0.12679 = 0.13947 0.01772 -0.04840 -0.04706 C116 1 0.630300 -0.046660 0.320080 11.00000 0.23310 0.12497 = 0.14541 0.02066 -0.04161 -0.05065 C117 1 0.560175 -0.073353 0.338702 11.00000 0.23712 0.12802 = 0.14420 0.01032 -0.03942 -0.05420 AFIX 43 H117 2 0.570629 -0.116692 0.352763 11.00000 -1.20000 AFIX 0 C118 1 0.480014 -0.042758 0.338245 11.00000 0.23293 0.13203 = 0.15082 0.00399 -0.03959 -0.05293 AFIX 43 H118 2 0.433276 -0.058885 0.352915 11.00000 -1.20000 AFIX 0 C119 1 0.470597 0.014595 0.314552 11.00000 0.23118 0.13201 = 0.14862 0.00162 -0.04063 -0.05438 AFIX 43 H119 2 0.414216 0.039171 0.313657 11.00000 -1.20000 AFIX 0 N101 3 0.634708 0.574686 0.067098 11.00000 0.08878 0.10589 = 0.09310 0.01204 -0.00279 -0.04673 N102 3 0.843962 0.456269 0.044959 11.00000 0.09834 0.17375 = 0.16229 0.00611 0.06802 -0.02666 AFIX 93 H10A 2 0.872439 0.414595 0.052677 11.00000 -1.20000 H10B 2 0.868328 0.479329 0.026833 11.00000 -1.20000 AFIX 0 N103 3 0.726562 0.450622 0.087877 11.00000 0.06441 0.11476 = 0.08194 0.00248 0.01213 -0.03637 N104 3 0.778488 0.387030 0.099429 11.00000 0.06257 0.11116 = 0.07887 -0.00901 0.01361 -0.03184 N105 3 0.724668 0.261171 0.166005 11.00000 0.06796 0.08895 = 0.07801 -0.02047 -0.00822 -0.00360 N106 3 0.718382 0.116332 0.228600 11.00000 0.12705 0.10042 = 0.12322 0.01006 -0.04844 -0.01716 N107 3 0.654136 0.095625 0.253242 11.00000 0.15875 0.11308 = 0.12858 0.01351 -0.05241 -0.03572 N108 3 0.758841 0.007497 0.271339 11.00000 0.21437 0.11450 = 0.14120 0.02516 -0.03609 0.00693 AFIX 93 H10C 2 0.797579 0.026115 0.256611 11.00000 -1.20000 H10D 2 0.774319 -0.030789 0.284579 11.00000 -1.20000 AFIX 0 N109 3 0.534793 0.039317 0.292268 11.00000 0.21892 0.12861 = 0.14469 0.00175 -0.04779 -0.04903 O101 4 0.652582 0.376559 0.134984 11.00000 0.04913 0.10412 = 0.05405 -0.00536 0.00384 -0.02061 O102 4 0.612916 0.207919 0.213124 11.00000 0.09401 0.09173 = 0.07851 0.00110 -0.01509 -0.00925 MOLE 7 C121 1 0.224402 0.178397 0.501981 11.00000 0.09418 0.08953 = 0.10215 0.01305 0.01160 -0.03017 AFIX 43 H121 2 0.199432 0.150791 0.520856 11.00000 -1.20000 AFIX 0 C122 1 0.175601 0.220820 0.481992 11.00000 0.08141 0.08506 = 0.09650 -0.01048 0.00919 -0.03531 AFIX 43 H122 2 0.116828 0.219433 0.486041 11.00000 -1.20000 AFIX 0 C123 1 0.209039 0.266785 0.455481 11.00000 0.06906 0.09010 = 0.08786 -0.00280 -0.00168 -0.02077 AFIX 43 H123 2 0.173573 0.298086 0.442365 11.00000 -1.20000 AFIX 0 C124 1 0.293199 0.264889 0.449321 11.00000 0.05698 0.07869 = 0.06053 0.00571 0.00280 -0.02200 AFIX 43 H124 2 0.318434 0.293947 0.431097 11.00000 -1.20000 AFIX 0 C125 1 0.340962 0.222390 0.468722 11.00000 0.07551 0.07957 = 0.06532 0.00720 0.00100 -0.01555 C126 1 0.433093 0.220275 0.459348 11.00000 0.06896 0.06516 = 0.05579 0.00871 -0.01079 -0.00223 C127 1 0.559732 0.309907 0.396970 11.00000 0.05024 0.06842 = 0.05867 -0.00185 -0.00573 -0.00716 C128 1 0.648875 0.315878 0.384564 11.00000 0.04586 0.07148 = 0.06377 -0.00861 -0.00328 0.00053 C129 1 0.711622 0.274280 0.398205 11.00000 0.05554 0.08410 = 0.07725 -0.00902 -0.01429 -0.00519 AFIX 43 H129 2 0.699657 0.242781 0.417599 11.00000 -1.20000 AFIX 0 C130 1 0.794420 0.279133 0.382878 11.00000 0.04890 0.09011 = 0.09963 0.00328 -0.01199 0.00340 AFIX 43 H130 2 0.840389 0.248233 0.390955 11.00000 -1.20000 AFIX 0 C131 1 0.810534 0.328353 0.356063 11.00000 0.04972 0.09266 = 0.10118 0.00131 -0.00622 0.00456 AFIX 43 H131 2 0.867005 0.331493 0.345131 11.00000 -1.20000 AFIX 0 C132 1 0.741760 0.372862 0.345675 11.00000 0.04871 0.08301 = 0.07461 -0.00447 -0.00519 -0.00864 C133 1 0.751283 0.427560 0.317332 11.00000 0.04719 0.09456 = 0.07353 -0.00598 0.00251 -0.01330 C134 1 0.803233 0.495349 0.278706 11.00000 0.05032 0.09514 = 0.09175 -0.00250 0.00348 -0.02445 C135 1 0.857020 0.538426 0.253753 11.00000 0.07311 0.11744 = 0.11107 0.01190 0.00182 -0.03757 C136 1 0.941592 0.524141 0.252760 11.00000 0.07329 0.13194 = 0.12171 0.01482 0.00652 -0.04669 AFIX 43 H136 2 0.965861 0.486309 0.267055 11.00000 -1.20000 AFIX 0 C137 1 0.990800 0.564593 0.231104 11.00000 0.09255 0.13430 = 0.12604 0.01897 0.00776 -0.05094 AFIX 43 H137 2 1.050135 0.555364 0.230403 11.00000 -1.20000 AFIX 0 C138 1 0.958526 0.615804 0.211251 11.00000 0.10975 0.13821 = 0.12656 0.01907 0.01053 -0.04535 AFIX 43 H138 2 0.992684 0.648483 0.198618 11.00000 -1.20000 AFIX 0 C139 1 0.869648 0.623839 0.208080 11.00000 0.11564 0.13438 = 0.12449 0.02118 0.00110 -0.03947 AFIX 43 H139 2 0.848981 0.651860 0.189823 11.00000 -1.20000 AFIX 0 N121 3 0.311891 0.175711 0.494517 11.00000 0.10064 0.09308 = 0.10094 0.02105 0.00284 -0.01700 N122 3 0.486021 0.182106 0.475946 11.00000 0.09209 0.11002 = 0.09707 0.05357 0.00075 0.02386 AFIX 93 H12A 2 0.540085 0.184768 0.470165 11.00000 -1.20000 H12B 2 0.468435 0.153137 0.493166 11.00000 -1.20000 AFIX 0 N123 3 0.457086 0.265169 0.432923 11.00000 0.06168 0.05941 = 0.05017 -0.00067 -0.00798 -0.01151 N124 3 0.542080 0.270300 0.424116 11.00000 0.06259 0.06583 = 0.06195 -0.00129 -0.00805 -0.00697 N125 3 0.661895 0.364041 0.358569 11.00000 0.03980 0.07695 = 0.05913 -0.01439 -0.00002 0.00328 N126 3 0.684851 0.460012 0.304219 11.00000 0.04657 0.09145 = 0.06927 -0.00728 0.00014 -0.02062 N127 3 0.718298 0.506861 0.280266 11.00000 0.05005 0.09497 = 0.08180 -0.00726 -0.00026 -0.02290 N128 3 0.826079 0.446415 0.301880 11.00000 0.05159 0.09751 = 0.07936 -0.00577 0.00503 -0.01884 N129 3 0.817719 0.589258 0.232539 11.00000 0.10448 0.12774 = 0.11864 0.02103 -0.00375 -0.03632 O121 4 0.503330 0.348547 0.380986 11.00000 0.04884 0.06776 = 0.05745 -0.00228 -0.00446 -0.01710 MOLE 8 SAME 0.01 C121 > O121 C141 1 0.774676 0.198966 0.042136 11.00000 0.12986 0.14193 = 0.09329 -0.00236 0.00550 0.02249 AFIX 43 H141 2 0.811276 0.223279 0.052022 11.00000 -1.20000 AFIX 0 C142 1 0.807557 0.139629 0.018731 11.00000 0.14623 0.14128 = 0.09725 0.00137 0.00946 0.03075 AFIX 43 H142 2 0.867370 0.126133 0.010766 11.00000 -1.20000 AFIX 0 C143 1 0.755288 0.097771 0.006028 11.00000 0.16156 0.13135 = 0.08309 -0.00463 0.00443 0.03177 AFIX 43 H143 2 0.778581 0.053580 -0.008684 11.00000 -1.20000 AFIX 0 C144 1 0.670105 0.123290 0.015713 11.00000 0.16058 0.13053 = 0.08096 -0.00677 -0.00881 0.02611 AFIX 43 H144 2 0.632741 0.098736 0.006429 11.00000 -1.20000 AFIX 0 C145 1 0.638409 0.182246 0.038041 11.00000 0.13842 0.11394 = 0.07454 -0.00459 -0.00629 0.01701 C146 1 0.546188 0.208688 0.050954 11.00000 0.13299 0.10281 = 0.07127 -0.00813 -0.02039 -0.00598 C147 1 0.435351 0.350293 0.112820 11.00000 0.06563 0.08460 = 0.07898 -0.00977 -0.00763 -0.02402 C148 1 0.349819 0.393188 0.128008 11.00000 0.05954 0.08886 = 0.09291 -0.00709 -0.00913 -0.02430 C149 1 0.280404 0.377060 0.118543 11.00000 0.06550 0.10373 = 0.11959 -0.00673 -0.01270 -0.02029 AFIX 43 H149 2 0.285364 0.339466 0.100938 11.00000 -1.20000 AFIX 0 C150 1 0.201405 0.417522 0.135520 11.00000 0.06603 0.10749 = 0.13648 0.00269 -0.00966 -0.02314 AFIX 43 H150 2 0.151357 0.405330 0.130383 11.00000 -1.20000 AFIX 0 C151 1 0.194560 0.474995 0.159667 11.00000 0.05887 0.10185 = 0.12512 0.00042 -0.00533 -0.01798 AFIX 43 H151 2 0.141088 0.505515 0.170013 11.00000 -1.20000 AFIX 0 C152 1 0.269096 0.486255 0.168169 11.00000 0.05088 0.08752 = 0.09886 0.00715 0.00591 -0.01825 C153 1 0.268444 0.541962 0.195739 11.00000 0.05819 0.08088 = 0.09708 0.00343 0.00951 -0.01393 C154 1 0.225587 0.631868 0.232457 11.00000 0.08376 0.09052 = 0.09592 -0.00282 0.01553 -0.00516 C155 1 0.177216 0.695982 0.257027 11.00000 0.10312 0.12016 = 0.12062 -0.02634 0.02332 0.00585 C156 1 0.097779 0.729079 0.253645 11.00000 0.12152 0.14252 = 0.14859 -0.04638 0.01157 0.02556 AFIX 43 H156 2 0.074839 0.714281 0.235093 11.00000 -1.20000 AFIX 0 C157 1 0.051653 0.783944 0.277401 11.00000 0.13861 0.16170 = 0.15898 -0.06303 0.00327 0.03017 AFIX 43 H157 2 -0.005842 0.804737 0.276629 11.00000 -1.20000 AFIX 0 C158 1 0.085505 0.808466 0.301326 11.00000 0.14327 0.15683 = 0.15142 -0.05161 0.00560 0.02436 AFIX 43 H158 2 0.050748 0.842112 0.319441 11.00000 -1.20000 AFIX 0 C159 1 0.176828 0.784433 0.300433 11.00000 0.13385 0.14096 = 0.13696 -0.03961 0.01420 0.00577 AFIX 43 H159 2 0.205186 0.811416 0.313447 11.00000 -1.20000 AFIX 0 N141 3 0.687163 0.223706 0.051461 11.00000 0.12481 0.12867 = 0.08616 -0.00037 -0.00503 0.01773 N142 3 0.489115 0.185742 0.038494 11.00000 0.16208 0.11910 = 0.10475 -0.02490 -0.05537 -0.00911 AFIX 93 H14A 2 0.435300 0.207244 0.045746 11.00000 -1.20000 H14B 2 0.503594 0.148425 0.022655 11.00000 -1.20000 AFIX 0 N143 3 0.525574 0.265447 0.075104 11.00000 0.10990 0.09114 = 0.06970 -0.01113 -0.00662 -0.01574 N144 3 0.442077 0.299522 0.088501 11.00000 0.08403 0.09192 = 0.08174 -0.01193 -0.01692 -0.02738 N145 3 0.345530 0.443987 0.153209 11.00000 0.05367 0.08698 = 0.08197 0.00130 0.01089 -0.01489 N146 3 0.336755 0.546126 0.207846 11.00000 0.07011 0.08196 = 0.08576 -0.00496 0.01369 -0.01676 N147 3 0.308938 0.605067 0.231441 11.00000 0.07963 0.08881 = 0.08127 -0.00601 0.01327 -0.01074 N148 3 0.198562 0.595866 0.209662 11.00000 0.06890 0.08320 = 0.10474 -0.00183 0.01105 -0.00995 N149 3 0.219570 0.720968 0.279868 11.00000 0.11770 0.11890 = 0.12381 -0.03022 0.02401 -0.00608 O141 4 0.500751 0.366108 0.123883 11.00000 0.05662 0.07750 = 0.06313 -0.00342 -0.00277 -0.01927 MOLE 9 SAME 0.01 C201 O202 O203 O201 F202 F203 F201 S201 C201 1 0.958019 0.315178 0.436304 11.00000 0.09668 0.13393 = 0.10734 -0.02938 -0.02003 -0.04867 O201 4 0.892042 0.447574 0.430229 11.00000 0.07244 0.15322 = 0.12410 0.00902 -0.02436 -0.03708 O202 4 1.039956 0.418955 0.434814 11.00000 0.05826 0.13451 = 0.10515 -0.02746 0.02101 -0.03923 O203 4 0.932620 0.407673 0.484541 11.00000 0.09051 0.16124 = 0.07487 -0.03408 0.02141 -0.04895 F201 5 0.885056 0.291270 0.447669 11.00000 0.14045 0.12991 = 0.10152 -0.02167 0.00987 -0.07458 F202 5 0.976048 0.300873 0.402192 11.00000 0.09628 0.17916 = 0.11119 -0.05681 0.01596 -0.07255 F203 5 1.014632 0.263313 0.448587 11.00000 0.17795 0.11337 = 0.20902 -0.02116 -0.06861 -0.01060 S201 6 0.955739 0.408116 0.447653 11.00000 0.04870 0.10852 = 0.07740 -0.01201 0.00915 -0.02499 MOLE 10 SAME 0.01 C201 > S201 C211 1 0.816134 0.073571 0.460141 11.00000 0.07710 0.13528 = 0.17309 0.00515 0.00697 -0.01891 O211 4 0.704034 0.080582 0.513283 11.00000 0.12732 0.14394 = 0.16050 0.06902 0.02625 -0.00495 O212 4 0.676157 0.155783 0.465828 11.00000 0.09566 0.12524 = 0.17177 0.04191 -0.02267 0.00161 O213 4 0.690763 0.016556 0.461993 11.00000 0.10436 0.14717 = 0.31852 -0.03228 -0.00928 -0.03159 F211 5 0.864634 0.008807 0.467252 11.00000 0.08908 0.15594 = 0.26640 0.01230 -0.00622 0.01834 F212 5 0.852361 0.127950 0.470266 11.00000 0.09929 0.18531 = 0.22580 -0.05210 0.03365 -0.05036 F213 5 0.838052 0.076683 0.425678 11.00000 0.10752 0.25640 = 0.15947 -0.01600 0.02198 -0.03099 S211 6 0.710773 0.081511 0.476294 11.00000 0.06832 0.10396 = 0.16667 0.03495 -0.00989 -0.02229 MOLE 11 SAME 0.01 C201 > S201 C221 1 0.948161 0.168137 0.552145 11.00000 0.17414 0.15195 = 0.20079 0.02976 -0.02440 -0.03668 O221 4 0.903279 0.250820 0.604478 11.00000 0.23926 0.14668 = 0.23277 -0.00381 0.01640 -0.04808 O222 4 1.040789 0.170028 0.592577 11.00000 0.20048 0.22297 = 0.31963 0.02795 -0.08947 -0.06761 O223 4 0.916866 0.111988 0.608658 11.00000 0.25855 0.15141 = 0.21531 0.04016 -0.03226 -0.08189 F221 5 1.003176 0.108536 0.535227 11.00000 0.20712 0.17008 = 0.24203 0.03163 0.00062 0.00647 F222 5 0.874236 0.156289 0.546658 11.00000 0.17847 0.20248 = 0.22435 0.02989 -0.04623 -0.05836 F223 5 0.964218 0.228178 0.533296 11.00000 0.22937 0.15512 = 0.21855 0.03826 -0.02260 -0.05448 S221 6 0.950971 0.176354 0.594998 11.00000 0.19241 0.15349 = 0.21975 0.03744 -0.05472 -0.05965 MOLE 12 SAME 0.01 C201 > S201 C231 1 0.004296 0.068029 0.263667 11.00000 0.37940 0.28442 = 0.53038 0.06701 -0.27012 -0.12151 O231 4 -0.033459 0.182788 0.301163 11.00000 0.38232 0.29908 = 0.41246 0.09388 -0.19852 -0.07924 O232 4 0.107228 0.144195 0.265586 11.00000 0.34247 0.28337 = 0.46524 0.10738 -0.22959 -0.11788 O233 4 0.065055 0.070725 0.315518 11.00000 0.36418 0.33793 = 0.44489 0.12648 -0.21455 -0.09148 F231 5 -0.069419 0.047299 0.275794 11.00000 0.38617 0.29230 = 0.56489 0.06127 -0.25218 -0.13064 F232 5 0.059331 0.002805 0.253054 11.00000 0.40596 0.27897 = 0.56950 0.06133 -0.23619 -0.11298 F233 5 -0.004873 0.101167 0.233496 11.00000 0.41082 0.32388 = 0.49497 0.05143 -0.25769 -0.10201 S231 6 0.038389 0.123779 0.290782 11.00000 0.33164 0.26088 = 0.45426 0.10816 -0.24766 -0.11507 MOLE 13 SAME 0.01 C201 > S201 C241 1 0.822307 0.742076 0.127973 11.00000 0.55379 0.30639 = 0.42407 0.00355 -0.12322 -0.04585 O241 4 0.704707 0.764771 0.099104 11.00000 0.49866 0.39577 = 0.50261 -0.16311 -0.10906 -0.07104 O242 4 0.756703 0.636425 0.117699 11.00000 0.50369 0.42115 = 0.45852 -0.15209 -0.11372 -0.04472 O243 4 0.842052 0.692326 0.069910 11.00000 0.52091 0.43221 = 0.51930 -0.15944 -0.07126 -0.06553 F241 5 0.894289 0.696272 0.131423 11.00000 0.54155 0.34296 = 0.46326 0.03093 -0.10142 -0.02918 F242 5 0.772239 0.756618 0.159189 11.00000 0.57414 0.31344 = 0.40343 0.00674 -0.12033 -0.00116 F243 5 0.842971 0.808303 0.116916 11.00000 0.57203 0.29551 = 0.46433 -0.00255 -0.10861 -0.05567 S241 6 0.774347 0.703047 0.099694 11.00000 0.51960 0.42321 = 0.50884 -0.15830 -0.08052 -0.04855 MOLE 14 SAME 0.01 O252 O253 O254 O251 S251 O251 4 0.465729 0.544148 0.278480 11.00000 0.18244 0.22155 = 0.12544 0.01743 0.01201 -0.07087 O252 4 0.550535 0.532365 0.222559 11.00000 0.18605 0.18055 = 0.13354 -0.07116 0.04479 -0.06638 O253 4 0.459368 0.647344 0.243479 11.00000 0.21121 0.13018 = 0.21828 -0.01512 -0.09495 -0.01855 O254 4 0.583286 0.603431 0.265415 11.00000 0.13780 0.16369 = 0.24528 -0.06528 -0.06488 -0.01843 S251 6 0.517098 0.581813 0.252149 11.00000 0.09822 0.10636 = 0.10257 -0.01203 -0.00371 -0.03492 HKLF 4 Covalent radii and connectivity table for 04src0380r in P-1 C 0.770 H 0.320 N 0.700 O 0.660 F 0.640 S 1.030 GD 1.790 Gd1 - O41 O1 O2 O161 N43 O121 O162 N5 N41 Gd2 Gd2 - O41 O21 O42 O22 O163 N45 N25 O121 O162 Gd1 Gd3 - O101 O62 O61 O164 N103 O141 N65 O165 N101 Gd4 Gd4 - O101 O82 O81 O166 O102 N85 O141 N105 O165 Gd3 O161 - Gd1 O162 - Gd1 Gd2 O163 - Gd2 O164 - Gd3 O165 - Gd3 Gd4 O166 - Gd4 C1 - N1 C2 C2 - C3 C1 C3 - C2 C4 C4 - C3 C5 C5 - N1 C4 C6 C6 - N2 N3 C5 C7 - N4 O1 C8 C8 - N5 C9 C7 C9 - C10 C8 C10 - C9 C11 C11 - C10 C12 C12 - N5 C11 C13 C13 - O2 N6 C12 C14 - N7 N8 C15 C15 - N9 C16 C14 C16 - C15 C17 C17 - C18 C16 C18 - C17 C19 C19 - C18 N9 N1 - C1 C5 N2 - C6 N3 - C6 N4 N4 - C7 N3 N5 - C8 C12 Gd1 N6 - C13 N7 N7 - C14 N6 N8 - C14 N9 - C15 C19 O1 - C7 Gd1 O2 - C13 Gd1 C21 - N21 C22 C22 - C23 C21 C23 - C24 C22 C24 - C23 C25 C25 - N21 C24 C26 C26 - N22 N23 C25 C27 - N24 O21 C28 C28 - N25 C29 C27 C29 - C30 C28 C30 - C29 C31 C31 - C30 C32 C32 - N25 C31 C33 C33 - O22 N26 C32 C34 - N27 N28 C35 C35 - N29 C36 C34 C36 - C35 C37 C37 - C38 C36 C38 - C37 C39 C39 - N29 C38 N21 - C25 C21 N22 - C26 N23 - C26 N24 N24 - C27 N23 N25 - C28 C32 Gd2 N26 - C33 N27 N27 - C34 N26 N28 - C34 N29 - C35 C39 O21 - C27 Gd2 O22 - C33 Gd2 C41 - N41 C42 C42 - C43 C41 C43 - C44 C42 C44 - C43 C45 C45 - N41 C44 C46 C46 - N42 N43 C45 C47 - N44 O41 C48 C48 - N45 C49 C47 C49 - C50 C48 C50 - C49 C51 C51 - C50 C52 C52 - N45 C51 C53 C53 - O42 N46 C52 C54 - N47 N48 C55 C55 - N49 C56 C54 C56 - C55 C57 C57 - C58 C56 C58 - C57 C59 C59 - C58 N49 N41 - C41 C45 Gd1 N42 - C46 N43 - C46 N44 Gd1 N44 - C47 N43 N45 - C48 C52 Gd2 N46 - C53 N47 N47 - C54 N46 N48 - C54 N49 - C55 C59 O41 - C47 Gd1 Gd2 O42 - C53 Gd2 C61 - N61 C62 C62 - C63 C61 C63 - C64 C62 C64 - C63 C65 C65 - N61 C64 C66 C66 - N62 N63 C65 C67 - N64 O61 C68 C68 - N65 C69 C67 C69 - C70 C68 C70 - C69 C71 C71 - C70 C72 C72 - N65 C71 C73 C73 - O62 N66 C72 C74 - N67 N68 C75 C75 - N69 C76 C74 C76 - C75 C77 C77 - C78 C76 C78 - C77 C79 C79 - N69 C78 N61 - C61 C65 N62 - C66 N63 - C66 N64 N64 - C67 N63 N65 - C68 C72 Gd3 N66 - C73 N67 N67 - C74 N66 N68 - C74 N69 - C75 C79 O61 - C67 Gd3 O62 - C73 Gd3 C81 - N81 C82 C82 - C83 C81 C83 - C84 C82 C84 - C83 C85 C85 - N81 C84 C86 C86 - N82 N83 C85 C87 - N84 O81 C88 C88 - N85 C89 C87 C89 - C90 C88 C90 - C89 C91 C91 - C90 C92 C92 - N85 C91 C93 C93 - O82 N86 C92 C94 - N87 N88 C95 C95 - N89 C96 C94 C96 - C95 C97 C97 - C98 C96 C98 - C97 C99 C99 - N89 C98 N81 - C81 C85 N82 - C86 N83 - C86 N84 N84 - C87 N83 N85 - C88 C92 Gd4 N86 - C93 N87 N87 - C94 N86 N88 - C94 N89 - C95 C99 O81 - C87 Gd4 O82 - C93 Gd4 C101 - N101 C102 C102 - C103 C101 C103 - C102 C104 C104 - C103 C105 C105 - N101 C104 C106 C106 - N102 N103 C105 C107 - N104 O101 C108 C108 - N105 C109 C107 C109 - C110 C108 C110 - C109 C111 C111 - C110 C112 C112 - N105 C111 C113 C113 - O102 N106 C112 C114 - N107 N108 C115 C115 - N109 C116 C114 C116 - C115 C117 C117 - C118 C116 C118 - C117 C119 C119 - N109 C118 N101 - C101 C105 Gd3 N102 - C106 N103 - C106 N104 Gd3 N104 - C107 N103 N105 - C108 C112 Gd4 N106 - C113 N107 N107 - C114 N106 N108 - C114 N109 - C115 C119 O101 - C107 Gd4 Gd3 O102 - C113 Gd4 C121 - C122 N121 C122 - C121 C123 C123 - C124 C122 C124 - C125 C123 C125 - C124 N121 C126 C126 - N122 N123 C125 C127 - N124 O121 C128 C128 - N125 C129 C127 C129 - C128 C130 C130 - C131 C129 C131 - C130 C132 C132 - N125 C131 C133 C133 - N126 N128 C132 C134 - N128 N127 C135 C135 - C136 N129 C134 C136 - C137 C135 C137 - C138 C136 C138 - C137 C139 C139 - N129 C138 N121 - C125 C121 N122 - C126 N123 - C126 N124 N124 - C127 N123 N125 - C128 C132 N126 - C133 N127 N127 - N126 C134 N128 - C134 C133 N129 - C139 C135 O121 - C127 Gd1 Gd2 C141 - C142 N141 C142 - C141 C143 C143 - C144 C142 C144 - C145 C143 C145 - C144 N141 C146 C146 - N142 N143 C145 C147 - N144 O141 C148 C148 - N145 C149 C147 C149 - C148 C150 C150 - C151 C149 C151 - C150 C152 C152 - N145 C151 C153 C153 - N146 N148 C152 C154 - N148 N147 C155 C155 - C156 N149 C154 C156 - C155 C157 C157 - C158 C156 C158 - C157 C159 C159 - N149 C158 N141 - C145 C141 N142 - C146 N143 - C146 N144 N144 - C147 N143 N145 - C148 C152 N146 - C153 N147 N147 - C154 N146 N148 - C154 C153 N149 - C155 C159 O141 - C147 Gd3 Gd4 C201 - F202 F203 F201 S201 O201 - S201 O202 - S201 O203 - S201 F201 - C201 F202 - C201 F203 - C201 S201 - O202 O203 O201 C201 C211 - F211 F213 F212 S211 O211 - S211 O212 - S211 O213 - S211 F211 - C211 F212 - C211 F213 - C211 S211 - O213 O212 O211 C211 C221 - F223 F222 F221 S221 O221 - S221 O222 - S221 O223 - S221 F221 - C221 F222 - C221 F223 - C221 S221 - O221 O223 O222 C221 C231 - F231 F232 F233 S231 O231 - S231 O232 - S231 O233 - S231 F231 - C231 F232 - C231 F233 - C231 S231 - O231 O233 O232 C231 C241 - F241 F242 F243 S241 O241 - S241 O242 - S241 O243 - S241 F241 - C241 F242 - C241 F243 - C241 S241 - O242 O241 O243 C241 O251 - S251 O252 - S251 O253 - S251 O254 - S251 S251 - O254 O252 O253 O251 181334 Reflections read, of which 681 rejected -21 =< h =< 21, -22 =< k =< 23, -51 =< l =< 51, 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) 5 0 0 11888.55 74.03 11 448.85 3 1 0 85592.38 617.17 4 3248.32 2 2 0 49184.09 114.32 2 680.50 -2 -2 1 36762.31 270.16 2 1739.50 0 3 1 6618.93 65.76 6 344.72 2 -1 2 12805.73 101.44 3 1115.99 2 2 2 92062.78 221.05 2 1147.50 0 3 2 8402.78 144.92 2 1267.00 2 3 2 13115.97 57.14 10 628.94 -1 -2 3 17317.02 86.02 2 1612.50 0 -3 5 25500.88 112.19 5 875.64 -15 2 5 5651.17 820.42 4 6164.22 5 -9 10 6419.48 1498.28 2 10015.00 -12 -8 12 14342.34 1570.01 2 11953.50 -15 -9 13 1535.66 1433.07 2 8793.50 1 -7 14 8771.91 427.23 3 5813.81 4 10 14 3092.04 327.95 4 2040.64 6 -2 15 770.52 344.63 3 1805.84 -11 4 17 3608.94 1205.22 4 8299.12 3 -14 19 4516.94 612.90 2 3509.00 -9 -10 21 11668.39 773.15 6 4388.06 1 14 21 16598.68 2036.30 2 12450.00 -9 -9 22 15041.31 709.46 6 4462.00 -2 4 22 3191.46 284.46 9 1829.31 -2 4 23 6363.19 392.75 9 2609.49 12 3 24 11475.84 1195.11 2 9707.00 -5 -9 25 2122.78 1373.00 2 8773.50 3 -9 25 12458.49 886.29 4 6534.74 -8 -9 26 7227.48 594.23 6 3026.07 4 -8 27 7474.19 618.06 5 3150.52 -8 -2 28 4295.15 441.43 7 2936.07 4 -11 29 1813.03 1359.38 2 6935.00 -2 4 29 3492.45 417.93 8 2320.88 2 16 29 4099.64 1980.21 2 10939.00 -12 5 31 8517.17 1892.35 2 9877.50 2 5 31 3224.81 564.95 5 3327.98 -3 7 31 11647.81 702.45 6 5506.69 -7 7 36 4466.17 1113.92 2 11265.00 -2 -1 37 1874.38 971.99 3 7728.53 10 1 38 5438.56 585.62 4 3242.54 3 2 38 6652.07 513.85 7 2950.98 8 4 38 2576.59 1506.17 2 11403.50 3 4 39 3036.88 2459.53 2 14768.50 5 4 39 5060.42 533.88 6 3645.24 3 -6 41 2157.64 1579.78 2 8818.00 10 -6 41 2339.59 1006.67 2 6897.50 4 -4 42 4535.71 1569.28 3 8006.27 3 8 43 4240.58 2311.47 2 18862.50 3 7 44 4722.78 2599.01 2 17963.50 13 5 45 1929.71 786.13 2 4678.50 ** etc. ** 51 Inconsistent equivalents 46611 Unique reflections, of which 0 suppressed R(int) = 0.0844 R(sigma) = 0.1401 Friedel opposites merged Maximum memory for data reduction = 25896 / 474596 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 = 32738 / 6211877 wR2 = 0.3694 before cycle 1 for 46611 data and 2639 / 2639 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 0.0331 0.0100 SAME/SADI O231 S231 O232 S231 etc. 0.0888 0.0200 SAME/SADI C106 N101 C26 N21 etc. 0.0717 0.0200 SAME/SADI C73 N67 C33 N27 etc. 0.0679 0.0200 SAME/SADI C15 N8 C75 N68 0.0672 0.0200 SAME/SADI O81 O82 O61 O62 0.0612 0.0200 SAME/SADI C104 C106 C24 C26 0.0650 0.0200 SAME/SADI C46 N44 C26 N24 0.0712 0.0200 SAME/SADI C124 C126 C144 C146 0.0640 0.0200 SAME/SADI N1 O1 N101 O101 0.1038 0.0200 SAME/SADI C201 O202 C231 O232 etc. 0.0950 0.0200 SAME/SADI O211 O212 O231 O233 etc. 0.0700 0.0200 SAME/SADI F231 S231 F241 S241 0.0894 0.0200 SAME/SADI F212 F213 F241 F242 etc. -0.0340 0.0100 SIMU U11 C14 C15 -0.0372 0.0100 SIMU U22 C25 N21 -0.0408 0.0100 SIMU U11 C53 N46 -0.0317 0.0100 SIMU U33 C53 N46 0.0484 0.0100 SIMU U11 C54 N47 -0.0436 0.0100 SIMU U11 N46 N47 0.0468 0.0100 SIMU U11 C65 C66 0.0440 0.0100 SIMU U11 C66 N63 -0.0319 0.0100 SIMU U33 C74 C75 0.0445 0.0100 SIMU U11 N63 N64 0.0322 0.0100 SIMU U33 C84 C85 0.0341 0.0100 SIMU U11 C94 N87 -0.0649 0.0200 SIMU U11 C94 N88 -0.0671 0.0200 SIMU U33 C106 N102 -0.0361 0.0100 SIMU U11 C113 N106 0.0408 0.0100 SIMU U11 C114 N107 -0.0317 0.0100 SIMU U11 N106 N107 -0.0356 0.0100 SIMU U33 C125 N121 -0.0314 0.0100 SIMU U11 C135 N129 -0.0813 0.0200 SIMU U11 C201 F203 -0.1017 0.0200 SIMU U33 C201 F203 -0.0933 0.0200 SIMU U33 C211 F211 -0.1211 0.0200 SIMU U22 C211 F213 0.0313 0.0100 SIMU U22 C211 S211 0.1518 0.0200 SIMU U33 O213 S211 -0.0672 0.0200 SIMU U23 O213 S211 0.0711 0.0200 SIMU U13 O221 S221 0.0695 0.0200 SIMU U22 O222 S221 0.0999 0.0200 SIMU U33 O222 S221 0.0661 0.0200 SIMU U11 O223 S221 0.0771 0.0200 SIMU U22 O233 S231 0.0842 0.0200 SIMU U11 O251 S251 0.1152 0.0200 SIMU U22 O251 S251 0.0878 0.0200 SIMU U11 O252 S251 0.0742 0.0200 SIMU U22 O252 S251 0.1130 0.0200 SIMU U11 O253 S251 0.1157 0.0200 SIMU U33 O253 S251 -0.0912 0.0200 SIMU U13 O253 S251 0.1427 0.0200 SIMU U33 O254 S251 -0.0612 0.0200 SIMU U13 O254 S251 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. 1892. 0. 0. 0. 961. 1746. 0. 0. rms sigma 0.000 0.000 0.000 0.017 0.000 0.000 0.000 0.010 0.012 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.006 0.018 0.000 0.000 GooF = S = 1.107; Restrained GooF = 1.112 for 4599 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.44714 0.00282 0.003 OSF 2 0.44773 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.014 for z Gd4 Max. shift = 0.000 A for C21 Max. dU = 0.000 for O213 Least-squares cycle 2 Maximum vector length = 511 Memory required = 32738 / 6211877 wR2 = 0.3694 before cycle 2 for 46611 data and 2639 / 2639 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 0.0331 0.0100 SAME/SADI O231 S231 O232 S231 etc. 0.0888 0.0200 SAME/SADI C106 N101 C26 N21 etc. 0.0716 0.0200 SAME/SADI C73 N67 C33 N27 etc. 0.0679 0.0200 SAME/SADI C15 N8 C75 N68 0.0672 0.0200 SAME/SADI O81 O82 O61 O62 0.0612 0.0200 SAME/SADI C104 C106 C24 C26 0.0650 0.0200 SAME/SADI C46 N44 C26 N24 0.0712 0.0200 SAME/SADI C124 C126 C144 C146 0.0640 0.0200 SAME/SADI N1 O1 N101 O101 0.1038 0.0200 SAME/SADI C201 O202 C231 O232 etc. 0.0950 0.0200 SAME/SADI O211 O212 O231 O233 etc. 0.0700 0.0200 SAME/SADI F231 S231 F241 S241 0.0894 0.0200 SAME/SADI F212 F213 F241 F242 etc. -0.0340 0.0100 SIMU U11 C14 C15 -0.0373 0.0100 SIMU U22 C25 N21 -0.0408 0.0100 SIMU U11 C53 N46 -0.0317 0.0100 SIMU U33 C53 N46 0.0484 0.0100 SIMU U11 C54 N47 -0.0436 0.0100 SIMU U11 N46 N47 0.0468 0.0100 SIMU U11 C65 C66 0.0440 0.0100 SIMU U11 C66 N63 -0.0319 0.0100 SIMU U33 C74 C75 0.0445 0.0100 SIMU U11 N63 N64 0.0322 0.0100 SIMU U33 C84 C85 0.0340 0.0100 SIMU U11 C94 N87 -0.0649 0.0200 SIMU U11 C94 N88 -0.0671 0.0200 SIMU U33 C106 N102 -0.0361 0.0100 SIMU U11 C113 N106 0.0408 0.0100 SIMU U11 C114 N107 -0.0317 0.0100 SIMU U11 N106 N107 -0.0356 0.0100 SIMU U33 C125 N121 -0.0314 0.0100 SIMU U11 C135 N129 -0.0813 0.0200 SIMU U11 C201 F203 -0.1017 0.0200 SIMU U33 C201 F203 -0.0933 0.0200 SIMU U33 C211 F211 -0.1211 0.0200 SIMU U22 C211 F213 0.0313 0.0100 SIMU U22 C211 S211 0.1518 0.0200 SIMU U33 O213 S211 -0.0672 0.0200 SIMU U23 O213 S211 0.0711 0.0200 SIMU U13 O221 S221 0.0695 0.0200 SIMU U22 O222 S221 0.0999 0.0200 SIMU U33 O222 S221 0.0661 0.0200 SIMU U11 O223 S221 0.0770 0.0200 SIMU U22 O233 S231 0.0842 0.0200 SIMU U11 O251 S251 0.1152 0.0200 SIMU U22 O251 S251 0.0878 0.0200 SIMU U11 O252 S251 0.0742 0.0200 SIMU U22 O252 S251 0.1130 0.0200 SIMU U11 O253 S251 0.1157 0.0200 SIMU U33 O253 S251 -0.0912 0.0200 SIMU U13 O253 S251 0.1427 0.0200 SIMU U33 O254 S251 -0.0612 0.0200 SIMU U13 O254 S251 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. 1892. 0. 0. 0. 961. 1746. 0. 0. rms sigma 0.000 0.000 0.000 0.017 0.000 0.000 0.000 0.010 0.012 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.006 0.018 0.000 0.000 GooF = S = 1.107; Restrained GooF = 1.112 for 4599 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.44714 0.00282 -0.001 OSF 2 0.44773 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.006 for U13 Gd2 Max. shift = 0.000 A for C102 Max. dU = 0.000 for C64 Largest correlation matrix elements 0.902 U11 F241 / U11 C241 0.861 U11 S241 / U11 O241 0.847 U11 C118 / U11 C117 0.877 U11 F231 / U11 C231 0.860 U13 F242 / U13 C241 0.839 U11 F242 / U11 F241 0.875 U22 S241 / U22 O242 0.859 U11 F232 / U11 F231 0.838 U33 S241 / U33 O243 0.871 U11 F242 / U11 C241 0.858 U23 S241 / U23 O242 0.838 U13 F231 / U13 C231 0.867 U11 C63 / U11 C62 0.856 U22 F243 / U22 C241 0.837 U11 F243 / U11 C241 0.866 U33 F233 / U33 C231 0.852 U13 F241 / U13 C241 0.835 U13 F233 / U13 C231 0.863 U33 F242 / U33 C241 0.852 U22 S241 / U22 O241 0.832 U11 N61 / U11 C65 0.861 U11 C58 / U11 C57 0.847 U11 S241 / U11 O243 0.829 U11 N49 / U11 C55 Idealized hydrogen atom generation before cycle 3 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.0707 0.4185 0.5086 43 0.950 0.000 C1 N1 C2 H2 0.0052 0.3625 0.5583 43 0.950 0.000 C2 C3 C1 H3 0.0840 0.3029 0.5969 43 0.950 0.000 C3 C2 C4 H4 0.2275 0.3073 0.5874 43 0.950 0.000 C4 C3 C5 H9 0.5984 0.3965 0.4927 43 0.950 0.000 C9 C10 C8 H10 0.7300 0.4240 0.4679 43 0.950 0.000 C10 C9 C11 H11 0.7422 0.4979 0.4184 43 0.950 0.000 C11 C10 C12 H16 0.8530 0.7312 0.2925 43 0.950 0.000 C16 C15 C17 H17 0.8390 0.8114 0.2454 43 0.950 0.000 C17 C18 C16 H18 0.7158 0.8377 0.2247 43 0.950 0.000 C18 C17 C19 H19 0.5965 0.8076 0.2609 43 0.950 0.000 C19 C18 N9 H2A 0.4303 0.3152 0.5452 93 0.880 0.000 N2 C6 N3 H2B 0.3539 0.2987 0.5714 93 0.880 0.000 N2 C6 N3 H8A 0.8177 0.6060 0.3515 93 0.880 0.000 N8 C14 N7 H8B 0.8536 0.6654 0.3277 93 0.880 0.000 N8 C14 N7 H21 0.0706 0.0139 0.4557 43 0.950 0.000 C21 N21 C22 H22 0.0138 0.0922 0.4146 43 0.950 0.000 C22 C23 C21 H23 0.1002 0.1539 0.3746 43 0.950 0.000 C23 C24 C22 H24 0.2402 0.1458 0.3788 43 0.950 0.000 C24 C23 C25 H29 0.6227 0.0752 0.3895 43 0.950 0.000 C29 C30 C28 H30 0.7620 0.0681 0.3606 43 0.950 0.000 C30 C29 C31 H31 0.7903 0.1513 0.3151 43 0.950 0.000 C31 C30 C32 H36 0.9854 0.3526 0.1935 43 0.950 0.000 C36 C35 C37 H37 0.9866 0.4430 0.1493 43 0.950 0.000 C37 C38 C36 H38 0.8658 0.5116 0.1357 43 0.950 0.000 C38 C37 C39 H39 0.7402 0.5082 0.1755 43 0.950 0.000 C39 N29 C38 H22A 0.4275 0.0161 0.4330 93 0.880 0.000 N22 C26 N23 H22B 0.3472 -0.0126 0.4498 93 0.880 0.000 N22 C26 N23 H28A 0.8994 0.2427 0.2598 93 0.880 0.000 N28 C34 N27 H28B 0.9612 0.2773 0.2328 93 0.880 0.000 N28 C34 N27 H41 0.4550 0.6595 0.4233 43 0.950 0.000 C41 N41 C42 H42 0.3859 0.7535 0.4660 43 0.950 0.000 C42 C43 C41 H43 0.2461 0.7554 0.4935 43 0.950 0.000 C43 C44 C42 H44 0.1806 0.6573 0.4814 43 0.950 0.000 C44 C43 C45 H49 0.1309 0.3756 0.3748 43 0.950 0.000 C49 C50 C48 H50 0.0885 0.2885 0.3422 43 0.950 0.000 C50 C49 C51 H51 0.1939 0.2118 0.3009 43 0.950 0.000 C51 C50 C52 H56 0.4117 -0.0368 0.1754 43 0.950 0.000 C56 C55 C57 H57 0.5369 -0.1254 0.1512 43 0.950 0.000 C57 C58 C56 H58 0.6691 -0.1051 0.1537 43 0.950 0.000 C58 C57 C59 H59 0.6726 0.0021 0.1856 43 0.950 0.000 C59 C58 N49 H42A 0.1388 0.5011 0.4391 93 0.880 0.000 N42 C46 N43 H42B 0.1332 0.5619 0.4668 93 0.880 0.000 N42 C46 N43 H48A 0.2839 0.1029 0.2327 93 0.880 0.000 N48 C54 N47 H48B 0.3146 0.0333 0.2079 93 0.880 0.000 N48 C54 N47 H61 0.4459 0.8047 0.2382 43 0.950 0.000 C61 N61 C62 H62 0.3479 0.9078 0.2671 43 0.950 0.000 C62 C63 C61 H63 0.2145 0.9430 0.2541 43 0.950 0.000 C63 C64 C62 H64 0.1797 0.8693 0.2130 43 0.950 0.000 C64 C63 C65 H69 0.2547 0.5869 0.0880 43 0.950 0.000 C69 C70 C68 H70 0.2608 0.5116 0.0396 43 0.950 0.000 C70 C69 C71 H71 0.3896 0.4313 0.0145 43 0.950 0.000 C71 C70 C72 H76 0.7583 0.1983 -0.0823 43 0.950 0.000 C76 C75 C77 H77 0.9066 0.1722 -0.0977 43 0.950 0.000 C77 C78 C76 H78 0.9894 0.2189 -0.0666 43 0.950 0.000 C78 C77 C79 H79 0.9200 0.3180 -0.0267 43 0.950 0.000 C79 N69 C78 H62A 0.1917 0.7355 0.1494 93 0.880 0.000 N62 C66 N63 H62B 0.1629 0.8067 0.1733 93 0.880 0.000 N62 C66 N63 H68A 0.5551 0.2972 -0.0380 93 0.880 0.000 N68 C74 N67 H68B 0.6244 0.2458 -0.0642 93 0.880 0.000 N68 C74 N67 H81 0.2757 0.5753 0.3250 43 0.950 0.000 C81 N81 C82 H82 0.1395 0.6303 0.3545 43 0.950 0.000 C82 C83 C81 H83 0.0234 0.5854 0.3438 43 0.950 0.000 C83 C84 C82 H84 0.0454 0.4899 0.3017 43 0.950 0.000 C84 C83 C85 H89 0.2609 0.2263 0.1842 43 0.950 0.000 C89 C90 C88 H90 0.2986 0.1297 0.1420 43 0.950 0.000 C90 C89 C91 H91 0.4433 0.0888 0.1174 43 0.950 0.000 C91 C90 C92 H96 0.8489 -0.0907 0.0403 43 0.950 0.000 C96 C95 C97 H97 0.9960 -0.0981 0.0295 43 0.950 0.000 C97 C98 C96 H98 1.0554 0.0007 0.0440 43 0.950 0.000 C98 C97 C99 H99 0.9665 0.0872 0.0862 43 0.950 0.000 C99 N89 C98 H82A 0.1393 0.3479 0.2409 93 0.880 0.000 N82 C86 N83 H82B 0.0760 0.4004 0.2686 93 0.880 0.000 N82 C86 N83 H88A 0.6385 -0.0256 0.0778 93 0.880 0.000 N88 C94 N87 H88B 0.7214 -0.0804 0.0624 93 0.880 0.000 N88 C94 N87 H101 0.5315 0.6564 0.0726 43 0.950 0.000 C101 N101 C102 H102 0.5878 0.7340 0.0296 43 0.950 0.000 C102 C103 C101 H103 0.7231 0.6946 -0.0032 43 0.950 0.000 C103 C102 C104 H104 0.8045 0.5792 0.0096 43 0.950 0.000 C104 C103 C105 H109 0.9000 0.2827 0.1154 43 0.950 0.000 C109 C110 C108 H110 0.9571 0.1826 0.1474 43 0.950 0.000 C110 C109 C111 H111 0.8646 0.1293 0.1895 43 0.950 0.000 C111 C110 C112 H117 0.5706 -0.1167 0.3528 43 0.950 0.000 C117 C118 C116 H118 0.4333 -0.0589 0.3529 43 0.950 0.000 C118 C117 C119 H119 0.4142 0.0392 0.3137 43 0.950 0.000 C119 N109 C118 H10A 0.8724 0.4146 0.0527 93 0.880 0.000 N102 C106 N103 H10B 0.8683 0.4793 0.0268 93 0.880 0.000 N102 C106 N103 H10C 0.7976 0.0261 0.2566 93 0.880 0.000 N108 C114 N107 H10D 0.7743 -0.0308 0.2846 93 0.880 0.000 N108 C114 N107 H121 0.1994 0.1508 0.5209 43 0.950 0.000 C121 C122 N121 H122 0.1168 0.2194 0.4860 43 0.950 0.000 C122 C121 C123 H123 0.1736 0.2981 0.4424 43 0.950 0.000 C123 C124 C122 H124 0.3184 0.2939 0.4311 43 0.950 0.000 C124 C125 C123 H129 0.6997 0.2428 0.4176 43 0.950 0.000 C129 C128 C130 H130 0.8404 0.2482 0.3910 43 0.950 0.000 C130 C131 C129 H131 0.8670 0.3315 0.3451 43 0.950 0.000 C131 C130 C132 H136 0.9659 0.4863 0.2671 43 0.950 0.000 C136 C137 C135 H137 1.0501 0.5554 0.2304 43 0.950 0.000 C137 C138 C136 H138 0.9927 0.6485 0.1986 43 0.950 0.000 C138 C137 C139 H139 0.8490 0.6519 0.1898 43 0.950 0.000 C139 N129 C138 H12A 0.5401 0.1848 0.4702 93 0.880 0.000 N122 C126 N123 H12B 0.4684 0.1531 0.4932 93 0.880 0.000 N122 C126 N123 H141 0.8113 0.2233 0.0520 43 0.950 0.000 C141 C142 N141 H142 0.8674 0.1261 0.0108 43 0.950 0.000 C142 C141 C143 H143 0.7786 0.0536 -0.0087 43 0.950 0.000 C143 C144 C142 H144 0.6327 0.0987 0.0064 43 0.950 0.000 C144 C145 C143 H149 0.2854 0.3395 0.1009 43 0.950 0.000 C149 C148 C150 H150 0.1514 0.4053 0.1304 43 0.950 0.000 C150 C151 C149 H151 0.1411 0.5055 0.1700 43 0.950 0.000 C151 C150 C152 H156 0.0748 0.7143 0.2351 43 0.950 0.000 C156 C155 C157 H157 -0.0058 0.8047 0.2766 43 0.950 0.000 C157 C158 C156 H158 0.0507 0.8421 0.3194 43 0.950 0.000 C158 C157 C159 H159 0.2052 0.8114 0.3134 43 0.950 0.000 C159 N149 C158 H14A 0.4353 0.2072 0.0457 93 0.880 0.000 N142 C146 N143 H14B 0.5036 0.1484 0.0227 93 0.880 0.000 N142 C146 N143 04src0380r in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Gd1 0.43724 0.48952 0.38704 1.00000 0.04571 0.07177 0.05340 -0.00283 0.00228 -0.01264 0.05861 0.00090 0.00003 0.00004 0.00001 0.00000 0.00032 0.00044 0.00032 0.00027 0.00023 0.00029 0.00019 Gd2 0.46979 0.31513 0.32339 1.00000 0.05257 0.07386 0.04764 -0.00073 0.00409 -0.01695 0.05950 0.00090 0.00003 0.00004 0.00001 0.00000 0.00034 0.00045 0.00030 0.00027 0.00024 0.00030 0.00019 Gd3 0.57114 0.47954 0.11017 1.00000 0.06330 0.08580 0.05883 -0.00462 0.01000 -0.02327 0.07137 0.00103 0.00004 0.00004 0.00002 0.00000 0.00040 0.00052 0.00035 0.00032 0.00028 0.00035 0.00022 Gd4 0.56520 0.30820 0.17391 1.00000 0.06234 0.07993 0.05306 -0.00991 0.00271 -0.01701 0.06672 0.00095 0.00004 0.00004 0.00001 0.00000 0.00039 0.00049 0.00033 0.00030 0.00027 0.00034 0.00021 O161 0.39175 0.59448 0.34926 1.00000 0.07137 0.09026 0.06914 0.02382 -0.00524 -0.00931 0.07945 0.01424 0.00051 0.00051 0.00021 0.00000 0.00494 0.00457 0.00449 0.00389 0.00376 0.00417 0.00211 O162 0.51850 0.44640 0.32647 1.00000 0.04613 0.08030 0.05361 0.00176 -0.00109 -0.02208 0.06003 0.01087 0.00042 0.00045 0.00017 0.00000 0.00372 0.00403 0.00327 0.00297 0.00274 0.00321 0.00159 O163 0.43122 0.39642 0.27557 1.00000 0.04579 0.08159 0.05192 -0.00157 -0.00056 -0.02475 0.05944 0.01067 0.00042 0.00045 0.00017 0.00000 0.00378 0.00491 0.00338 0.00317 0.00287 0.00350 0.00169 O164 0.62373 0.56514 0.14473 1.00000 0.10233 0.11547 0.10501 -0.02222 -0.00073 -0.05113 0.10625 0.01434 0.00063 0.00061 0.00026 0.00000 0.00636 0.00613 0.00590 0.00501 0.00496 0.00540 0.00270 O165 0.50356 0.45829 0.17325 1.00000 0.06681 0.07493 0.05736 -0.01185 0.01211 -0.01004 0.07044 0.01244 0.00048 0.00046 0.00019 0.00000 0.00452 0.00379 0.00338 0.00301 0.00306 0.00323 0.00177 O166 0.59667 0.36989 0.22358 1.00000 0.05518 0.09051 0.05053 -0.01168 0.00642 -0.01809 0.06730 0.01159 0.00045 0.00048 0.00018 0.00000 0.00423 0.00543 0.00343 0.00333 0.00298 0.00393 0.00189 C1 0.10365 0.39262 0.52407 1.00000 0.07231 0.11059 0.11130 -0.01045 -0.00454 -0.03238 0.09806 0.02096 0.00064 0.00084 0.00033 0.00000 0.00550 0.00754 0.00687 0.00592 0.00539 0.00609 0.00318 H1 0.07066 0.41849 0.50864 1.00000 0.11767 0.00000 0.00000 C2 0.06467 0.36051 0.55395 1.00000 0.06757 0.11033 0.11600 -0.01583 0.00861 -0.03056 0.10001 0.02192 0.00070 0.00086 0.00034 0.00000 0.00602 0.00788 0.00750 0.00629 0.00504 0.00600 0.00337 H2 0.00515 0.36253 0.55833 1.00000 0.12001 0.00000 0.00000 C3 0.11040 0.32641 0.57689 1.00000 0.07822 0.11196 0.09418 -0.01049 0.01936 -0.03342 0.09806 0.02162 0.00069 0.00085 0.00032 0.00000 0.00615 0.00771 0.00676 0.00590 0.00528 0.00621 0.00335 H3 0.08399 0.30285 0.59687 1.00000 0.11767 0.00000 0.00000 C4 0.19461 0.32657 0.57075 1.00000 0.07448 0.10638 0.08009 0.00158 0.00375 -0.03746 0.08714 0.01962 0.00066 0.00079 0.00027 0.00000 0.00550 0.00718 0.00582 0.00537 0.00482 0.00576 0.00297 H4 0.22745 0.30728 0.58738 1.00000 0.10457 0.00000 0.00000 C5 0.23139 0.35485 0.54032 1.00000 0.07153 0.10152 0.07490 0.00007 0.00611 -0.02968 0.08399 0.01961 0.00057 0.00079 0.00027 0.00000 0.00469 0.00631 0.00536 0.00497 0.00403 0.00505 0.00265 C6 0.32477 0.35421 0.53263 1.00000 0.07165 0.08869 0.06539 0.00284 0.00143 -0.02899 0.07572 0.01853 0.00056 0.00073 0.00025 0.00000 0.00488 0.00630 0.00513 0.00474 0.00409 0.00502 0.00259 C7 0.45486 0.42218 0.46544 1.00000 0.05359 0.06210 0.05954 0.00097 -0.00853 -0.00519 0.05974 0.01511 0.00051 0.00064 0.00022 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0.17414 0.15195 0.20079 0.02976 -0.02440 -0.03668 0.17740 0.02013 0.00072 0.00064 0.00037 0.00000 0.01143 0.01139 0.00831 0.00798 0.00994 0.01036 0.00478 O221 0.90328 0.25082 0.60448 1.00000 0.23925 0.14668 0.23278 -0.00381 0.01640 -0.04808 0.21433 0.02385 0.00093 0.00064 0.00040 0.00000 0.01259 0.00885 0.01244 0.01007 0.01224 0.00934 0.00611 O222 1.04079 0.17003 0.59258 1.00000 0.20048 0.22297 0.31963 0.02795 -0.08946 -0.06761 0.23912 0.02265 0.00068 0.00097 0.00046 0.00000 0.00937 0.01334 0.01552 0.01314 0.01170 0.00983 0.00616 O223 0.91687 0.11199 0.60866 1.00000 0.25854 0.15141 0.21531 0.04016 -0.03226 -0.08189 0.20551 0.02193 0.00100 0.00073 0.00037 0.00000 0.01309 0.00988 0.01159 0.00973 0.01177 0.00974 0.00567 F221 1.00318 0.10854 0.53523 1.00000 0.20712 0.17008 0.24204 0.03163 0.00062 0.00647 0.21971 0.02246 0.00082 0.00069 0.00033 0.00000 0.01025 0.00956 0.01063 0.00868 0.01052 0.00917 0.00521 F222 0.87424 0.15629 0.54666 1.00000 0.17847 0.20248 0.22435 0.02989 -0.04623 -0.05836 0.19849 0.01757 0.00073 0.00077 0.00033 0.00000 0.00932 0.01143 0.01124 0.00975 0.00872 0.00812 0.00456 F223 0.96422 0.22818 0.53330 1.00000 0.22937 0.15512 0.21855 0.03826 -0.02260 -0.05448 0.20257 0.02035 0.00085 0.00066 0.00032 0.00000 0.01186 0.00895 0.00989 0.00835 0.01025 0.00835 0.00479 S221 0.95097 0.17635 0.59500 1.00000 0.19241 0.15349 0.21975 0.03744 -0.05472 -0.05965 0.18359 0.01120 0.00049 0.00043 0.00019 0.00000 0.00650 0.00571 0.00589 0.00498 0.00568 0.00526 0.00253 C231 0.00430 0.06803 0.26367 1.00000 0.37940 0.28443 0.53038 0.06701 -0.27012 -0.12151 0.36511 0.02354 0.00108 0.00092 0.00047 0.00000 0.02368 0.01927 0.02497 0.01511 0.02182 0.01500 0.01006 O231 -0.03346 0.18279 0.30116 1.00000 0.38232 0.29908 0.41247 0.09388 -0.19852 -0.07925 0.34685 0.03157 0.00119 0.00107 0.00056 0.00000 0.02117 0.01806 0.02090 0.01423 0.01825 0.01376 0.00925 O232 0.10723 0.14420 0.26559 1.00000 0.34247 0.28337 0.46524 0.10738 -0.22959 -0.11788 0.33555 0.02991 0.00109 0.00120 0.00050 0.00000 0.01931 0.01791 0.02320 0.01569 0.01624 0.01348 0.00895 O233 0.06505 0.07072 0.31552 1.00000 0.36418 0.33793 0.44489 0.12648 -0.21455 -0.09148 0.36135 0.03248 0.00156 0.00121 0.00054 0.00000 0.02073 0.02025 0.02185 0.01468 0.01752 0.01603 0.00939 F231 -0.06942 0.04730 0.27579 1.00000 0.38617 0.29230 0.56490 0.06128 -0.25219 -0.13064 0.38362 0.02543 0.00120 0.00127 0.00060 0.00000 0.02247 0.02039 0.02848 0.01799 0.02252 0.01516 0.01073 F232 0.05933 0.00280 0.25305 1.00000 0.40596 0.27897 0.56950 0.06134 -0.23619 -0.11298 0.39257 0.02778 0.00136 0.00097 0.00065 0.00000 0.02340 0.01802 0.02801 0.01511 0.02326 0.01626 0.01029 F233 -0.00487 0.10117 0.23350 1.00000 0.41082 0.32388 0.49498 0.05143 -0.25770 -0.10201 0.38222 0.02625 0.00156 0.00123 0.00048 0.00000 0.02504 0.02135 0.02409 0.01672 0.02280 0.01703 0.01026 S231 0.03839 0.12378 0.29078 1.00000 0.33165 0.26088 0.45426 0.10816 -0.24766 -0.11507 0.31776 0.01400 0.00083 0.00065 0.00033 0.00000 0.01560 0.01204 0.01744 0.01051 0.01390 0.01020 0.00652 C241 0.82231 0.74208 0.12797 1.00000 0.55379 0.30640 0.42407 0.00356 -0.12322 -0.04585 0.43027 0.02840 0.00126 0.00105 0.00054 0.00000 0.03220 0.02280 0.02346 0.01984 0.02144 0.01951 0.01106 O241 0.70471 0.76477 0.09910 1.00000 0.49867 0.39577 0.50260 -0.16310 -0.10906 -0.07104 0.46544 0.03922 0.00166 0.00155 0.00087 0.00000 0.02939 0.02900 0.02731 0.02645 0.02106 0.02146 0.01252 O242 0.75670 0.63642 0.11770 1.00000 0.50370 0.42114 0.45852 -0.15208 -0.11372 -0.04472 0.46381 0.03534 0.00211 0.00137 0.00072 0.00000 0.02962 0.02683 0.02788 0.02439 0.02243 0.02132 0.01246 O243 0.84205 0.69233 0.06991 1.00000 0.52091 0.43221 0.51929 -0.15944 -0.07126 -0.06553 0.49830 0.04125 0.00178 0.00203 0.00056 0.00000 0.03212 0.02803 0.02580 0.02587 0.02121 0.02385 0.01340 F241 0.89429 0.69627 0.13142 1.00000 0.54156 0.34297 0.46325 0.03093 -0.10142 -0.02919 0.45799 0.03827 0.00142 0.00146 0.00078 0.00000 0.03161 0.02468 0.02657 0.02270 0.02244 0.02139 0.01166 F242 0.77224 0.75662 0.15919 1.00000 0.57415 0.31345 0.40343 0.00674 -0.12034 -0.00116 0.43959 0.03654 0.00172 0.00157 0.00051 0.00000 0.03444 0.02388 0.02263 0.01908 0.02283 0.02160 0.01211 F243 0.84297 0.80830 0.11692 1.00000 0.57203 0.29551 0.46433 -0.00255 -0.10862 -0.05567 0.44784 0.03327 0.00191 0.00121 0.00074 0.00000 0.03399 0.02223 0.02710 0.02019 0.02468 0.01979 0.01179 S241 0.77435 0.70305 0.09969 1.00000 0.51961 0.42321 0.50883 -0.15829 -0.08052 -0.04855 0.49208 0.02176 0.00111 0.00103 0.00044 0.00000 0.02723 0.02482 0.02372 0.02203 0.01811 0.01921 0.01136 O251 0.46573 0.54415 0.27848 1.00000 0.18244 0.22155 0.12545 0.01743 0.01201 -0.07087 0.17874 0.02114 0.00090 0.00085 0.00029 0.00000 0.01105 0.01202 0.00864 0.00808 0.00770 0.00900 0.00494 O252 0.55053 0.53236 0.22256 1.00000 0.18605 0.18055 0.13354 -0.07115 0.04479 -0.06638 0.17312 0.01861 0.00088 0.00071 0.00028 0.00000 0.01094 0.01028 0.00851 0.00781 0.00766 0.00824 0.00505 O253 0.45937 0.64734 0.24348 1.00000 0.21121 0.13018 0.21827 -0.01512 -0.09495 -0.01856 0.18107 0.01950 0.00090 0.00065 0.00039 0.00000 0.01157 0.00877 0.01222 0.00763 0.00959 0.00742 0.00486 O254 0.58329 0.60343 0.26542 1.00000 0.13780 0.16369 0.24528 -0.06528 -0.06487 -0.01843 0.17939 0.01550 0.00074 0.00077 0.00039 0.00000 0.00890 0.01080 0.01284 0.00935 0.00835 0.00742 0.00495 S251 0.51710 0.58181 0.25215 1.00000 0.09822 0.10636 0.10257 -0.01203 -0.00371 -0.03492 0.10268 0.00664 0.00028 0.00027 0.00011 0.00000 0.00305 0.00338 0.00287 0.00241 0.00227 0.00247 0.00128 Final Structure Factor Calculation for 04src0380r in P-1 Total number of l.s. parameters = 2639 Maximum vector length = 511 Memory required = 30099 / 26061 wR2 = 0.3694 before cycle 3 for 46611 data and 0 / 2639 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 0.0331 0.0100 SAME/SADI O231 S231 O232 S231 etc. 0.0888 0.0200 SAME/SADI C106 N101 C26 N21 etc. 0.0716 0.0200 SAME/SADI C73 N67 C33 N27 etc. 0.0679 0.0200 SAME/SADI C15 N8 C75 N68 0.0672 0.0200 SAME/SADI O81 O82 O61 O62 0.0612 0.0200 SAME/SADI C104 C106 C24 C26 0.0650 0.0200 SAME/SADI C46 N44 C26 N24 0.0712 0.0200 SAME/SADI C124 C126 C144 C146 0.0640 0.0200 SAME/SADI N1 O1 N101 O101 0.1038 0.0200 SAME/SADI C201 O202 C231 O232 etc. 0.0950 0.0200 SAME/SADI O211 O212 O231 O233 etc. 0.0700 0.0200 SAME/SADI F231 S231 F241 S241 0.0894 0.0200 SAME/SADI F212 F213 F241 F242 etc. -0.0340 0.0100 SIMU U11 C14 C15 -0.0373 0.0100 SIMU U22 C25 N21 -0.0408 0.0100 SIMU U11 C53 N46 -0.0317 0.0100 SIMU U33 C53 N46 0.0484 0.0100 SIMU U11 C54 N47 -0.0436 0.0100 SIMU U11 N46 N47 0.0468 0.0100 SIMU U11 C65 C66 0.0440 0.0100 SIMU U11 C66 N63 -0.0319 0.0100 SIMU U33 C74 C75 0.0445 0.0100 SIMU U11 N63 N64 0.0322 0.0100 SIMU U33 C84 C85 0.0340 0.0100 SIMU U11 C94 N87 -0.0649 0.0200 SIMU U11 C94 N88 -0.0671 0.0200 SIMU U33 C106 N102 -0.0361 0.0100 SIMU U11 C113 N106 0.0408 0.0100 SIMU U11 C114 N107 -0.0317 0.0100 SIMU U11 N106 N107 -0.0356 0.0100 SIMU U33 C125 N121 -0.0314 0.0100 SIMU U11 C135 N129 -0.0813 0.0200 SIMU U11 C201 F203 -0.1017 0.0200 SIMU U33 C201 F203 -0.0933 0.0200 SIMU U33 C211 F211 -0.1211 0.0200 SIMU U22 C211 F213 0.0313 0.0100 SIMU U22 C211 S211 0.1518 0.0200 SIMU U33 O213 S211 -0.0672 0.0200 SIMU U23 O213 S211 0.0711 0.0200 SIMU U13 O221 S221 0.0695 0.0200 SIMU U22 O222 S221 0.0999 0.0200 SIMU U33 O222 S221 0.0661 0.0200 SIMU U11 O223 S221 0.0770 0.0200 SIMU U22 O233 S231 0.0842 0.0200 SIMU U11 O251 S251 0.1152 0.0200 SIMU U22 O251 S251 0.0878 0.0200 SIMU U11 O252 S251 0.0742 0.0200 SIMU U22 O252 S251 0.1130 0.0200 SIMU U11 O253 S251 0.1157 0.0200 SIMU U33 O253 S251 -0.0912 0.0200 SIMU U13 O253 S251 0.1427 0.0200 SIMU U33 O254 S251 -0.0612 0.0200 SIMU U13 O254 S251 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. 1892. 0. 0. 0. 961. 1746. 0. 0. rms sigma 0.000 0.000 0.000 0.017 0.000 0.000 0.000 0.010 0.012 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.006 0.018 0.000 0.000 GooF = S = 1.107; Restrained GooF = 1.112 for 4599 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.1232 for 21382 Fo > 4sig(Fo) and 0.2095 for all 46611 data wR2 = 0.3694, GooF = S = 1.107, Restrained GooF = 1.112 for all data Occupancy sum of asymmetric unit = 293.00 for non-hydrogen and 115.00 for hydrogen atoms Principal mean square atomic displacements U 0.0733 0.0640 0.0385 Gd1 0.0758 0.0654 0.0374 Gd2 0.0969 0.0757 0.0415 Gd3 0.0879 0.0680 0.0443 Gd4 0.1136 0.0709 0.0538 O161 0.0817 0.0604 0.0379 O162 0.0852 0.0565 0.0366 O163 0.1600 0.0886 0.0701 O164 0.0947 0.0775 0.0391 O165 0.0968 0.0670 0.0382 O166 0.1325 0.0980 0.0637 C1 0.1467 0.0965 0.0569 C2 0.1424 0.0992 0.0525 C3 0.1173 0.0913 0.0528 C4 0.1095 0.0904 0.0521 C5 0.0972 0.0791 0.0509 C6 0.0678 0.0605 0.0509 C7 0.0807 0.0712 0.0457 C8 0.0982 0.0703 0.0522 C9 0.1133 0.0734 0.0478 C10 0.1044 0.0723 0.0397 C11 0.0948 0.0579 0.0480 C12 0.0928 0.0688 0.0519 C13 0.1546 0.1004 0.0569 C14 0.1702 0.1135 0.0750 C15 0.1811 0.1357 0.0779 C16 0.1901 0.1610 0.1014 C17 0.1903 0.1554 0.1241 C18 0.1910 0.1382 0.1289 C19 0.1172 0.0945 0.0602 N1 0.1252 0.0848 0.0520 N2 0.0814 0.0642 0.0458 N3 0.0716 0.0671 0.0427 N4 0.0846 0.0610 0.0500 N5 0.1133 0.0828 0.0501 N6 0.1311 0.0950 0.0540 N7 0.1770 0.1263 0.0577 N8 0.1749 0.1366 0.1196 N9 0.0779 0.0599 0.0371 O1 0.0929 0.0681 0.0490 O2 0.1605 0.1136 0.0597 C21 0.1603 0.1055 0.0626 C22 0.1563 0.0934 0.0692 C23 0.1335 0.0808 0.0452 C24 0.1349 0.0813 0.0494 C25 0.1302 0.0735 0.0519 C26 0.0972 0.0746 0.0500 C27 0.1104 0.0701 0.0544 C28 0.1078 0.0731 0.0675 C29 0.1114 0.0809 0.0660 C30 0.1104 0.0836 0.0542 C31 0.0840 0.0696 0.0464 C32 0.0955 0.0692 0.0413 C33 0.1287 0.0817 0.0470 C34 0.1424 0.0872 0.0492 C35 0.1590 0.1226 0.0506 C36 0.1711 0.1407 0.0513 C37 0.1661 0.1362 0.0724 C38 0.1583 0.1096 0.0766 C39 0.1634 0.1179 0.0633 N21 0.1625 0.1008 0.0642 N22 0.1158 0.0729 0.0555 N23 0.1102 0.0748 0.0583 N24 0.0803 0.0725 0.0503 N25 0.1162 0.0670 0.0421 N26 0.1273 0.0660 0.0384 N27 0.1491 0.0984 0.0540 N28 0.1456 0.0759 0.0666 N29 0.0816 0.0782 0.0427 O21 0.0849 0.0756 0.0350 O22 0.0738 0.0660 0.0537 C41 0.0868 0.0764 0.0604 C42 0.0939 0.0895 0.0554 C43 0.0956 0.0742 0.0567 C44 0.0848 0.0703 0.0485 C45 0.0874 0.0770 0.0414 C46 0.0795 0.0546 0.0384 C47 0.0903 0.0610 0.0440 C48 0.0982 0.0744 0.0508 C49 0.1040 0.0778 0.0525 C50 0.1139 0.0832 0.0489 C51 0.1049 0.0701 0.0595 C52 0.1143 0.0753 0.0562 C53 0.2365 0.1643 0.0719 C54 0.2702 0.1696 0.0711 C55 0.2955 0.1828 0.0745 C56 0.3029 0.1833 0.0892 C57 0.2922 0.1713 0.0964 C58 0.2756 0.1605 0.0974 C59 0.0768 0.0663 0.0530 N41 0.1157 0.0834 0.0436 N42 0.0815 0.0654 0.0439 N43 0.0824 0.0707 0.0385 N44 0.0889 0.0596 0.0466 N45 0.1455 0.1254 0.0551 N46 0.1894 0.1408 0.0701 N47 0.2704 0.1791 0.0816 N48 0.2556 0.1516 0.0861 N49 0.0824 0.0636 0.0236 O41 0.0980 0.0725 0.0559 O42 0.3627 0.1491 0.1012 C61 0.3786 0.1320 0.1031 C62 may be split into 0.3440 0.8819 0.2530 and 0.3225 0.8785 0.2462 0.3777 0.1200 0.0966 C63 may be split into 0.2654 0.9022 0.2459 and 0.2439 0.8995 0.2386 0.3755 0.1133 0.0944 C64 may be split into 0.2461 0.8614 0.2211 and 0.2246 0.8571 0.2140 0.3511 0.1030 0.0925 C65 may be split into 0.3070 0.8052 0.2029 and 0.2868 0.8003 0.1957 0.3115 0.1045 0.0783 C66 may be split into 0.2859 0.7609 0.1747 and 0.2691 0.7546 0.1677 0.1354 0.0738 0.0677 C67 0.1136 0.0767 0.0651 C68 0.1234 0.0890 0.0701 C69 0.1115 0.0864 0.0716 C70 0.1007 0.0889 0.0733 C71 0.0974 0.0840 0.0582 C72 0.0931 0.0841 0.0635 C73 0.1605 0.1032 0.0701 C74 0.2083 0.1092 0.0762 C75 0.2287 0.1227 0.0780 C76 0.2614 0.1352 0.0811 C77 0.2560 0.1401 0.0804 C78 0.2475 0.1283 0.0783 C79 0.3437 0.1327 0.1046 N61 may be split into 0.3844 0.7844 0.2091 and 0.3640 0.7806 0.2033 0.3575 0.1353 0.1006 N62 may be split into 0.2096 0.7754 0.1666 and 0.1958 0.7599 0.1611 0.2538 0.0921 0.0677 N63 may be split into 0.3466 0.7012 0.1607 and 0.3321 0.6974 0.1541 0.2024 0.0883 0.0683 N64 0.0956 0.0797 0.0541 N65 0.1039 0.0893 0.0598 N66 0.1255 0.0924 0.0574 N67 0.1919 0.1248 0.0659 N68 0.2126 0.1111 0.0715 N69 0.1356 0.0666 0.0580 O61 0.0935 0.0792 0.0483 O62 0.1313 0.1173 0.0894 C81 0.1492 0.1233 0.1050 C82 0.1800 0.1289 0.0905 C83 0.1615 0.1144 0.0825 C84 0.1127 0.0885 0.0740 C85 0.0970 0.0727 0.0600 C86 0.0930 0.0797 0.0407 C87 0.1076 0.0668 0.0636 C88 0.1371 0.0845 0.0712 C89 0.1512 0.1016 0.0655 C90 0.1309 0.0958 0.0745 C91 0.1050 0.0784 0.0681 C92 0.1076 0.0822 0.0511 C93 0.1925 0.1117 0.0645 C94 0.2262 0.1103 0.0692 C95 0.2482 0.1168 0.0698 C96 0.2618 0.1366 0.0783 C97 0.2567 0.1388 0.0786 C98 0.2390 0.1459 0.0853 C99 0.1135 0.0957 0.0891 N81 0.1298 0.0957 0.0411 N82 0.0934 0.0757 0.0468 N83 0.0916 0.0731 0.0387 N84 0.1001 0.0713 0.0581 N85 0.1305 0.0869 0.0499 N86 0.1434 0.0959 0.0542 N87 0.2470 0.1623 0.0663 N88 0.2209 0.1348 0.0798 N89 0.0860 0.0661 0.0418 O81 0.0985 0.0959 0.0490 O82 0.1319 0.1088 0.0472 C101 0.1401 0.1231 0.0593 C102 0.1525 0.1403 0.0642 C103 0.1463 0.1319 0.0592 C104 0.1419 0.1172 0.0499 C105 0.1420 0.1241 0.0440 C106 0.1111 0.0661 0.0448 C107 0.1112 0.0785 0.0602 C108 0.1233 0.0974 0.0644 C109 0.1282 0.1095 0.0705 C110 0.1236 0.1029 0.0747 C111 0.1114 0.0862 0.0793 C112 0.1121 0.0906 0.0800 C113 0.2012 0.1240 0.1096 C114 0.2233 0.1401 0.1165 C115 0.2337 0.1505 0.1123 C116 0.2386 0.1439 0.1196 C117 0.2344 0.1502 0.1243 C118 0.2326 0.1486 0.1222 C119 0.1230 0.1049 0.0558 N101 0.2586 0.1734 0.0443 N102 0.1221 0.1011 0.0421 N103 0.1252 0.0897 0.0437 N104 0.1083 0.0777 0.0562 N105 0.1442 0.1078 0.0912 N106 0.1676 0.1119 0.1075 N107 0.2429 0.1508 0.0938 N108 0.2193 0.1428 0.1195 N109 0.1057 0.0666 0.0388 O101 0.1050 0.0860 0.0783 O102 0.1394 0.0970 0.0588 C121 0.1322 0.0773 0.0573 C122 0.1021 0.0865 0.0625 C123 0.0807 0.0766 0.0421 C124 0.0934 0.0791 0.0548 C125 0.0847 0.0602 0.0507 C126 0.0707 0.0629 0.0479 C127 0.0809 0.0680 0.0405 C128 0.0944 0.0710 0.0544 C129 0.1057 0.0963 0.0453 C130 0.1107 0.0992 0.0456 C131 0.0868 0.0767 0.0478 C132 0.0977 0.0813 0.0429 C133 0.1072 0.0908 0.0428 C134 0.1265 0.1211 0.0557 C135 0.1410 0.1377 0.0494 C136 0.1521 0.1440 0.0588 C137 0.1639 0.1455 0.0723 C138 0.1569 0.1398 0.0836 C139 0.1413 0.0946 0.0707 N121 0.2049 0.0777 0.0455 N122 may be split into 0.4872 0.1896 0.4786 and 0.4848 0.1746 0.4733 0.0637 0.0598 0.0495 N123 0.0722 0.0664 0.0562 N124 0.0892 0.0641 0.0328 N125 0.0970 0.0706 0.0418 N126 0.1038 0.0801 0.0449 N127 0.1032 0.0867 0.0447 N128 0.1452 0.1284 0.0808 N129 0.0714 0.0582 0.0448 O121 0.2066 0.1156 0.0759 C141 0.2322 0.1147 0.0778 C142 0.2342 0.1084 0.0716 C143 0.2200 0.1057 0.0761 C144 0.1846 0.0965 0.0701 C145 0.1453 0.1008 0.0682 C146 0.0987 0.0699 0.0596 C147 0.1042 0.0815 0.0542 C148 0.1262 0.0996 0.0640 C149 0.1416 0.1076 0.0633 C150 0.1318 0.1019 0.0573 C151 0.1141 0.0869 0.0439 C152 0.1174 0.0808 0.0492 C153 0.1362 0.0945 0.0594 C154 0.1717 0.1443 0.0591 C155 0.2002 0.1867 0.0631 C156 0.2376 0.1912 0.0683 C157 0.2208 0.1932 0.0743 C158 0.1891 0.1783 0.0753 C159 0.1852 0.1007 0.0789 N141 0.1860 0.1212 0.0735 N142 0.1167 0.0974 0.0633 N143 0.1055 0.0829 0.0647 N144 0.1033 0.0871 0.0428 N145 0.1168 0.0811 0.0521 N146 0.1185 0.0916 0.0549 N147 0.1290 0.0852 0.0574 N148 0.1833 0.1375 0.0674 N149 0.0824 0.0660 0.0504 O141 0.1636 0.1010 0.0619 C201 0.1544 0.1232 0.0644 O201 0.1690 0.0955 0.0407 O202 0.1898 0.0927 0.0498 O203 0.2027 0.0885 0.0752 F201 0.2399 0.0773 0.0650 F202 may be split into 0.9706 0.3092 0.3993 and 0.9815 0.2926 0.4050 0.2332 0.1537 0.1077 F203 0.1186 0.0824 0.0390 S201 0.1933 0.1357 0.0719 C211 0.2765 0.1162 0.0750 O211 0.2058 0.1196 0.0805 O212 0.3399 0.1399 0.1014 O213 0.2869 0.1808 0.0753 F211 0.2990 0.1507 0.0792 F212 0.2616 0.1991 0.0859 F213 0.1876 0.0923 0.0642 S211 0.2214 0.1732 0.1376 C221 0.3186 0.1819 0.1425 O221 0.3271 0.2225 0.1677 O222 0.2708 0.2301 0.1156 O223 0.3205 0.1910 0.1477 F221 0.2396 0.1947 0.1612 F222 0.2589 0.2171 0.1317 F223 0.2349 0.1856 0.1303 S221 0.6207 0.2746 0.2000 C231 0.5050 0.3123 0.2232 O231 0.5589 0.2405 0.2072 O232 0.5497 0.3210 0.2134 O233 0.6315 0.3017 0.2176 F231 0.6257 0.3029 0.2491 F232 0.5951 0.3139 0.2377 F233 0.5605 0.2206 0.1722 S231 may be split into 0.0234 0.1279 0.2963 and 0.0534 0.1197 0.2852 0.5711 0.4141 0.3055 C241 0.6383 0.4969 0.2612 O241 0.6247 0.4915 0.2753 O242 0.6588 0.5337 0.3024 O243 0.5774 0.4659 0.3307 F241 0.6223 0.3967 0.2998 F242 0.5851 0.4635 0.2949 F243 0.6468 0.5349 0.2945 S241 0.2374 0.1996 0.0992 O251 0.2982 0.1457 0.0755 O252 0.2661 0.1521 0.1250 O253 0.2918 0.1374 0.1090 O254 0.1350 0.0900 0.0831 S251 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.006 0.011 0.016 0.022 0.030 0.040 0.054 0.076 0.122 1.000 Number in group 5494. 4563. 4163. 4488. 4880. 4619. 4570. 4498. 4690. 4646. GooF 0.716 0.822 0.882 0.980 1.138 1.297 1.404 1.388 1.220 1.028 K 48.146 9.762 4.274 2.537 1.783 1.503 1.251 1.159 1.059 0.999 Resolution(A) 0.77 0.80 0.84 0.88 0.93 0.99 1.06 1.17 1.35 1.69 inf Number in group 4842. 4637. 4505. 4776. 4645. 4551. 4653. 4712. 4595. 4695. GooF 0.857 0.786 0.853 0.945 1.045 1.081 1.137 1.149 1.174 1.737 K 2.135 1.714 1.794 1.513 1.411 1.545 1.120 1.061 0.988 1.008 R1 0.553 0.470 0.424 0.361 0.303 0.279 0.177 0.138 0.096 0.102 Recommended weighting scheme: WGHT 0.2000 0.0000 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -2 0 8 3383.88 42.57 11.81 0.010 3.77 -6 -1 5 1257.50 83.72 9.08 0.013 2.38 -3 2 3 2248.93 115.33 8.36 0.016 3.76 1 6 9 2049.29 180.13 8.27 0.020 2.45 -3 3 3 2223.63 401.86 7.97 0.029 3.30 -4 -1 9 3506.98 691.47 7.25 0.039 2.67 9 3 1 879.85 87.52 7.21 0.014 1.79 -1 0 8 13763.60 3077.07 7.17 0.081 4.36 -3 -1 9 3027.54 692.26 7.13 0.039 3.05 2 4 5 9377.52 2242.77 6.82 0.070 3.81 1 -4 5 8249.28 1840.68 6.81 0.063 3.66 -2 -3 4 4099.85 1041.49 6.71 0.047 4.36 6 3 15 1521.01 328.40 6.66 0.027 2.03 3 -1 6 7307.12 1854.46 6.63 0.063 4.25 16 10 36 3974.31 2.34 6.59 0.002 0.78 6 4 2 2489.21 651.51 6.58 0.037 2.51 -1 3 3 1264.19 309.65 6.41 0.026 4.62 9 13 1 297.49 7120.73 6.39 0.124 1.19 3 0 4 40108.12 10986.37 6.37 0.154 5.07 2 3 3 8356.41 1896.91 6.35 0.064 5.01 1 3 0 1789.71 267.97 6.34 0.024 5.83 -7 -6 1 3238.21 875.84 6.33 0.043 1.96 2 8 18 2780.79 673.44 6.28 0.038 1.56 -18 -5 2 63.99 2686.56 6.27 0.076 0.88 3 6 7 4222.41 1225.10 6.13 0.051 2.57 2 -1 5 1054.77 186.00 6.06 0.020 5.59 5 5 7 819.99 175.16 6.03 0.019 2.51 3 0 13 839.51 42.29 5.99 0.010 2.84 -3 0 3 622.47 6470.00 5.98 0.118 4.54 -14 11 11 63.93 1385.95 5.97 0.055 0.79 -3 5 11 1720.93 458.18 5.94 0.031 2.00 0 -6 3 2581.95 723.77 5.93 0.040 2.85 -7 -1 5 4578.98 1381.37 5.88 0.055 2.08 8 16 7 71.63 3567.13 5.86 0.088 1.04 -5 -2 1 990.08 270.80 5.85 0.024 3.11 1 7 32 2146.82 203.88 5.81 0.021 1.09 4 4 11 3809.92 1132.22 5.79 0.049 2.59 -3 -2 12 553.10 40.51 5.74 0.009 2.49 -4 4 4 895.24 186.59 5.73 0.020 2.47 -3 -4 3 2944.96 919.34 5.72 0.045 3.47 10 -11 19 81.18 2277.94 5.66 0.070 0.97 5 18 17 42.15 1677.19 5.65 0.060 0.91 4 0 5 1559.66 345.61 5.63 0.027 3.84 3 -11 15 310.73 3227.74 5.59 0.083 1.30 15 3 10 314.20 4880.22 5.57 0.103 1.09 -2 5 2 8503.05 2488.09 5.57 0.073 2.90 -2 4 3 5441.68 1710.72 5.56 0.061 3.30 -4 0 6 9637.54 3192.70 5.55 0.083 3.08 -2 -2 2 3276.67 25241.19 5.52 0.233 5.90 2 14 7 532.42 4902.30 5.51 0.103 1.24 Bond lengths and angles Gd1 - Distance Angles O41 2.3628 (0.0058) O1 2.4041 (0.0059) 98.63 (0.23) O2 2.4594 (0.0066) 135.55 (0.22) 123.16 (0.22) O161 2.4636 (0.0079) 86.56 (0.28) 143.28 (0.24) 69.47 (0.26) N43 2.4937 (0.0077) 62.52 (0.20) 72.60 (0.25) 139.54 (0.27) 77.99 (0.28) O121 2.5197 (0.0075) 64.62 (0.23) 74.53 (0.22) 109.55 (0.24) 137.89 (0.26) 110.68 (0.24) O162 2.5283 (0.0067) 66.13 (0.20) 140.32 (0.24) 71.59 (0.24) 74.84 (0.26) 122.50 (0.23) 65.82 (0.23) N5 2.5408 (0.0075) 142.32 (0.27) 62.80 (0.20) 62.94 (0.21) 128.55 (0.28) 130.20 (0.24) 78.43 (0.26) 106.15 (0.23) N41 2.5687 (0.0076) 124.63 (0.22) 72.61 (0.27) 85.39 (0.25) 74.64 (0.29) 62.77 (0.23) 146.87 (0.26) 146.67 (0.27) Gd2 3.8982 (0.0013) 34.58 (0.14) 105.26 (0.17) 111.59 (0.18) 99.45 (0.21) 96.63 (0.16) 39.93 (0.16) 41.71 (0.17) Gd1 - O41 O1 O2 O161 N43 O121 O162 Gd2 - Distance Angles O41 2.3690 (0.0058) O21 2.3934 (0.0066) 93.44 (0.24) O42 2.4390 (0.0070) 126.05 (0.22) 77.23 (0.27) O22 2.4419 (0.0060) 135.76 (0.23) 125.22 (0.23) 86.82 (0.25) O163 2.4654 (0.0074) 82.18 (0.24) 141.93 (0.23) 75.24 (0.26) 78.88 (0.22) N45 2.5292 (0.0073) 63.53 (0.20) 68.49 (0.27) 63.68 (0.22) 145.08 (0.24) 75.91 (0.26) N25 2.5415 (0.0078) 136.91 (0.26) 63.33 (0.22) 85.81 (0.29) 63.50 (0.21) 138.71 (0.23) 127.39 (0.26) O121 2.5457 (0.0069) 64.12 (0.22) 77.22 (0.25) 153.02 (0.26) 101.02 (0.23) 131.44 (0.24) 113.76 (0.22) 75.10 (0.27) O162 2.6216 (0.0075) 64.51 (0.20) 140.73 (0.24) 142.03 (0.24) 71.51 (0.23) 70.31 (0.23) 120.51 (0.24) 110.02 (0.25) Gd1 3.8982 (0.0013) 34.48 (0.14) 104.00 (0.19) 160.02 (0.18) 107.54 (0.18) 93.56 (0.17) 97.84 (0.16) 112.82 (0.22) Gd2 - O41 O21 O42 O22 O163 N45 N25 Gd3 - Distance Angles O101 2.3684 (0.0067) O62 2.3966 (0.0068) 93.59 (0.26) O61 2.4203 (0.0078) 139.43 (0.25) 124.25 (0.26) O164 2.4438 (0.0094) 86.79 (0.33) 142.78 (0.29) 71.98 (0.32) N103 2.4734 (0.0084) 62.22 (0.22) 71.17 (0.31) 138.53 (0.31) 76.31 (0.36) O141 2.5119 (0.0076) 65.95 (0.24) 78.09 (0.26) 104.84 (0.26) 134.10 (0.30) 116.41 (0.28) N65 2.5307 (0.0082) 139.63 (0.28) 64.14 (0.22) 62.92 (0.25) 131.68 (0.33) 129.63 (0.29) 76.28 (0.28) O165 2.5566 (0.0071) 67.50 (0.23) 138.94 (0.27) 73.65 (0.26) 74.86 (0.30) 122.52 (0.28) 61.03 (0.25) 106.51 (0.26) N101 2.5874 (0.0085) 124.46 (0.25) 75.38 (0.33) 83.06 (0.29) 73.94 (0.37) 62.72 (0.26) 151.94 (0.32) 84.03 (0.32) Gd4 3.9173 (0.0013) 34.15 (0.15) 102.37 (0.20) 114.21 (0.20) 98.59 (0.26) 96.18 (0.18) 39.29 (0.17) 114.56 (0.22) Gd3 - O101 O62 O61 O164 N103 O141 N65 Gd4 - Distance Angles O101 2.3663 (0.0062) O82 2.3862 (0.0069) 86.42 (0.26) O81 2.4408 (0.0062) 135.78 (0.25) 127.28 (0.23) O166 2.4489 (0.0073) 90.66 (0.25) 142.11 (0.27) 78.51 (0.22) O102 2.4566 (0.0078) 126.27 (0.24) 80.05 (0.30) 90.89 (0.26) 71.47 (0.29) N85 2.5120 (0.0080) 133.60 (0.28) 64.10 (0.23) 63.41 (0.21) 134.73 (0.25) 84.97 (0.32) O141 2.5345 (0.0077) 65.61 (0.23) 81.90 (0.28) 89.30 (0.24) 130.52 (0.27) 157.40 (0.28) 74.94 (0.29) N105 2.5415 (0.0081) 63.32 (0.22) 67.04 (0.30) 149.64 (0.26) 77.95 (0.29) 63.50 (0.24) 125.27 (0.31) 120.69 (0.24) O165 2.6609 (0.0081) 65.77 (0.23) 138.63 (0.27) 70.14 (0.23) 71.48 (0.26) 140.99 (0.27) 113.52 (0.28) 59.33 (0.24) Gd3 3.9173 (0.0013) 34.19 (0.16) 100.21 (0.21) 104.60 (0.19) 98.21 (0.19) 159.53 (0.19) 113.77 (0.24) 38.87 (0.17) Gd4 - O101 O82 O81 O166 O102 N85 O141 O161 - Distance Angles Gd1 2.4636 (0.0079) O161 - O162 - Distance Angles Gd1 2.5283 (0.0067) Gd2 2.6216 (0.0075) 98.37 (0.22) O162 - Gd1 O163 - Distance Angles Gd2 2.4654 (0.0074) O163 - O164 - Distance Angles Gd3 2.4438 (0.0093) O164 - O165 - Distance Angles Gd3 2.5566 (0.0071) Gd4 2.6609 (0.0081) 97.30 (0.23) O165 - Gd3 O166 - Distance Angles Gd4 2.4489 (0.0073) O166 - C1 - Distance Angles N1 1.3284 (0.0092) C2 1.3894 (0.0103) 119.54 (0.94) H1 0.9500 120.23 120.23 C1 - N1 C2 C2 - Distance Angles C3 1.3525 (0.0105) C1 1.3894 (0.0103) 120.83 (0.95) H2 0.9500 119.58 119.58 C2 - C3 C1 C3 - Distance Angles C2 1.3525 (0.0105) C4 1.3537 (0.0099) 118.59 (0.95) H3 0.9500 120.71 120.71 C3 - C2 C4 C4 - Distance Angles C3 1.3537 (0.0099) C5 1.3615 (0.0093) 118.82 (0.90) H4 0.9500 120.59 120.59 C4 - C3 C5 C5 - Distance Angles N1 1.3290 (0.0088) C4 1.3615 (0.0093) 122.89 (0.82) C6 1.4976 (0.0096) 117.22 (0.73) 119.81 (0.80) C5 - N1 C4 C6 - Distance Angles N2 1.2973 (0.0086) N3 1.3246 (0.0082) 123.57 (0.82) C5 1.4976 (0.0096) 122.48 (0.77) 113.62 (0.72) C6 - N2 N3 C7 - Distance Angles N4 1.2739 (0.0078) O1 1.3048 (0.0074) 125.43 (0.71) C8 1.4816 (0.0086) 119.10 (0.70) 115.43 (0.64) C7 - N4 O1 C8 - Distance Angles N5 1.3233 (0.0080) C9 1.3986 (0.0088) 122.10 (0.72) C7 1.4816 (0.0086) 113.77 (0.67) 124.12 (0.71) C8 - N5 C9 C9 - Distance Angles C10 1.3550 (0.0090) C8 1.3986 (0.0088) 119.09 (0.81) H9 0.9500 120.45 120.45 C9 - C10 C8 C10 - Distance Angles C9 1.3550 (0.0090) C11 1.3683 (0.0094) 118.96 (0.85) H10 0.9500 120.52 120.52 C10 - C9 C11 C11 - Distance Angles C10 1.3683 (0.0094) C12 1.3907 (0.0089) 119.64 (0.80) H11 0.9500 120.18 120.18 C11 - C10 C12 C12 - Distance Angles N5 1.3407 (0.0078) C11 1.3907 (0.0089) 121.20 (0.72) C13 1.4720 (0.0090) 113.01 (0.69) 125.54 (0.74) C12 - N5 C11 C13 - Distance Angles O2 1.2984 (0.0079) N6 1.3318 (0.0082) 124.13 (0.76) C12 1.4720 (0.0090) 118.13 (0.70) 117.74 (0.76) C13 - O2 N6 C14 - Distance Angles N7 1.3252 (0.0092) N8 1.3390 (0.0106) 117.92 (0.98) C15 1.3993 (0.0114) 122.65 (1.03) 118.84 (0.97) C14 - N7 N8 C15 - Distance Angles N9 1.3187 (0.0113) C16 1.3805 (0.0111) 124.82 (1.10) C14 1.3993 (0.0114) 116.68 (1.03) 118.48 (1.12) C15 - N9 C16 C16 - Distance Angles C15 1.3805 (0.0111) C17 1.3870 (0.0127) 115.39 (1.16) H16 0.9500 122.30 122.30 C16 - C15 C17 C17 - Distance Angles C18 1.3328 (0.0132) C16 1.3870 (0.0127) 123.88 (1.22) H17 0.9500 118.06 118.06 C17 - C18 C16 C18 - Distance Angles C17 1.3328 (0.0132) C19 1.3686 (0.0123) 114.77 (1.25) H18 0.9500 122.62 122.62 C18 - C17 C19 C19 - Distance Angles C18 1.3686 (0.0123) N9 1.3745 (0.0113) 125.56 (1.29) H19 0.9500 117.22 117.22 C19 - C18 N9 N1 - Distance Angles C1 1.3284 (0.0092) C5 1.3290 (0.0088) 119.01 (0.83) N1 - C1 N2 - Distance Angles C6 1.2973 (0.0086) H2A 0.8800 120.00 H2B 0.8800 120.00 120.00 N2 - C6 H2A N3 - Distance Angles C6 1.3246 (0.0082) N4 1.4002 (0.0076) 116.89 (0.69) N3 - C6 N4 - Distance Angles C7 1.2739 (0.0078) N3 1.4002 (0.0076) 110.19 (0.66) N4 - C7 N5 - Distance Angles C8 1.3233 (0.0080) C12 1.3407 (0.0078) 118.84 (0.69) Gd1 2.5408 (0.0075) 120.39 (0.53) 119.44 (0.51) N5 - C8 C12 N6 - Distance Angles C13 1.3318 (0.0082) N7 1.3841 (0.0086) 111.99 (0.76) N6 - C13 N7 - Distance Angles C14 1.3252 (0.0092) N6 1.3841 (0.0086) 117.58 (0.87) N7 - C14 N8 - Distance Angles C14 1.3390 (0.0106) H8A 0.8800 120.00 H8B 0.8800 120.00 120.00 N8 - C14 H8A N9 - Distance Angles C15 1.3187 (0.0113) C19 1.3745 (0.0113) 114.76 (1.06) N9 - C15 O1 - Distance Angles C7 1.3048 (0.0074) Gd1 2.4041 (0.0059) 125.86 (0.46) O1 - C7 O2 - Distance Angles C13 1.2984 (0.0080) Gd1 2.4594 (0.0066) 121.84 (0.54) O2 - C13 C21 - Distance Angles N21 1.3440 (0.0095) C22 1.3847 (0.0105) 119.54 (0.96) H21 0.9500 120.23 120.23 C21 - N21 C22 C22 - Distance Angles C23 1.3555 (0.0104) C21 1.3847 (0.0105) 120.34 (1.00) H22 0.9500 119.83 119.83 C22 - C23 C21 C23 - Distance Angles C24 1.3531 (0.0100) C22 1.3555 (0.0104) 119.15 (0.98) H23 0.9500 120.43 120.43 C23 - C24 C22 C24 - Distance Angles C23 1.3531 (0.0100) C25 1.3639 (0.0094) 119.41 (0.89) H24 0.9500 120.29 120.29 C24 - C23 C25 C25 - Distance Angles N21 1.3343 (0.0087) C24 1.3639 (0.0094) 121.56 (0.86) C26 1.4973 (0.0098) 122.36 (0.82) 115.60 (0.74) C25 - N21 C24 C26 - Distance Angles N22 1.2968 (0.0087) N23 1.3329 (0.0083) 121.38 (0.89) C25 1.4973 (0.0098) 124.15 (0.80) 114.38 (0.75) C26 - N22 N23 C27 - Distance Angles N24 1.2682 (0.0081) O21 1.3122 (0.0077) 124.52 (0.76) C28 1.4846 (0.0087) 119.06 (0.78) 116.38 (0.69) C27 - N24 O21 C28 - Distance Angles N25 1.3299 (0.0082) C29 1.3977 (0.0089) 121.76 (0.75) C27 1.4846 (0.0087) 112.82 (0.69) 125.41 (0.76) C28 - N25 C29 C29 - Distance Angles C30 1.3484 (0.0092) C28 1.3977 (0.0089) 119.49 (0.84) H29 0.9500 120.25 120.25 C29 - C30 C28 C30 - Distance Angles C29 1.3484 (0.0092) C31 1.3728 (0.0095) 118.51 (0.87) H30 0.9500 120.75 120.75 C30 - C29 C31 C31 - Distance Angles C30 1.3728 (0.0095) C32 1.3919 (0.0090) 119.93 (0.83) H31 0.9500 120.03 120.03 C31 - C30 C32 C32 - Distance Angles N25 1.3319 (0.0079) C31 1.3919 (0.0090) 121.07 (0.74) C33 1.4717 (0.0090) 113.66 (0.69) 125.27 (0.74) C32 - N25 C31 C33 - Distance Angles O22 1.2978 (0.0079) N26 1.3253 (0.0080) 125.85 (0.77) C32 1.4717 (0.0090) 118.35 (0.68) 115.79 (0.74) C33 - O22 N26 C34 - Distance Angles N27 1.3335 (0.0089) N28 1.3405 (0.0103) 119.22 (0.91) C35 1.3993 (0.0112) 118.39 (0.93) 122.39 (0.89) C34 - N27 N28 C35 - Distance Angles N29 1.3236 (0.0108) C36 1.3847 (0.0105) 123.69 (1.02) C34 1.3993 (0.0111) 113.86 (0.87) 122.44 (1.03) C35 - N29 C36 C36 - Distance Angles C35 1.3847 (0.0105) C37 1.3956 (0.0124) 114.55 (1.07) H36 0.9500 122.73 122.73 C36 - C35 C37 C37 - Distance Angles C38 1.3226 (0.0129) C36 1.3956 (0.0124) 125.02 (1.09) H37 0.9500 117.49 117.49 C37 - C38 C36 C38 - Distance Angles C37 1.3226 (0.0129) C39 1.3669 (0.0119) 114.83 (1.16) H38 0.9500 122.58 122.58 C38 - C37 C39 C39 - Distance Angles N29 1.3640 (0.0110) C38 1.3669 (0.0119) 124.37 (1.19) H39 0.9500 117.82 117.82 C39 - N29 C38 N21 - Distance Angles C25 1.3343 (0.0087) C21 1.3440 (0.0095) 119.42 (0.91) N21 - C25 N22 - Distance Angles C26 1.2968 (0.0088) H22A 0.8800 120.00 H22B 0.8800 120.00 120.00 N22 - C26 H22A N23 - Distance Angles C26 1.3329 (0.0083) N24 1.4003 (0.0081) 118.05 (0.80) N23 - C26 N24 - Distance Angles C27 1.2682 (0.0081) N23 1.4003 (0.0081) 110.18 (0.75) N24 - C27 N25 - Distance Angles C28 1.3299 (0.0082) C32 1.3319 (0.0079) 118.90 (0.71) Gd2 2.5415 (0.0078) 120.18 (0.52) 119.91 (0.55) N25 - C28 C32 N26 - Distance Angles C33 1.3253 (0.0080) N27 1.3826 (0.0085) 115.89 (0.76) N26 - C33 N27 - Distance Angles C34 1.3335 (0.0089) N26 1.3826 (0.0085) 116.86 (0.82) N27 - C34 N28 - Distance Angles C34 1.3405 (0.0102) H28A 0.8800 120.00 H28B 0.8800 120.00 120.00 N28 - C34 H28A N29 - Distance Angles C35 1.3236 (0.0109) C39 1.3640 (0.0110) 116.54 (0.95) N29 - C35 O21 - Distance Angles C27 1.3122 (0.0077) Gd2 2.3934 (0.0066) 125.21 (0.50) O21 - C27 O22 - Distance Angles C33 1.2978 (0.0079) Gd2 2.4419 (0.0059) 122.21 (0.49) O22 - C33 C41 - Distance Angles N41 1.3342 (0.0089) C42 1.3865 (0.0099) 120.09 (0.84) H41 0.9500 119.96 119.96 C41 - N41 C42 C42 - Distance Angles C43 1.3640 (0.0102) C41 1.3865 (0.0099) 119.98 (0.88) H42 0.9500 120.01 120.01 C42 - C43 C41 C43 - Distance Angles C44 1.3590 (0.0099) C42 1.3640 (0.0102) 119.22 (0.88) H43 0.9500 120.39 120.39 C43 - C44 C42 C44 - Distance Angles C43 1.3590 (0.0099) C45 1.3634 (0.0091) 118.93 (0.86) H44 0.9500 120.53 120.53 C44 - C43 C45 C45 - Distance Angles N41 1.3364 (0.0084) C44 1.3634 (0.0091) 122.38 (0.79) C46 1.4952 (0.0096) 116.76 (0.68) 120.41 (0.75) C45 - N41 C44 C46 - Distance Angles N42 1.3017 (0.0083) N43 1.3265 (0.0080) 121.45 (0.80) C45 1.4952 (0.0096) 124.66 (0.74) 113.89 (0.68) C46 - N42 N43 C47 - Distance Angles N44 1.2692 (0.0077) O41 1.3135 (0.0072) 124.60 (0.70) C48 1.4803 (0.0086) 119.43 (0.68) 115.97 (0.63) C47 - N44 O41 C48 - Distance Angles N45 1.3338 (0.0081) C49 1.3928 (0.0087) 120.75 (0.72) C47 1.4803 (0.0086) 113.23 (0.65) 126.02 (0.72) C48 - N45 C49 C49 - Distance Angles C50 1.3570 (0.0091) C48 1.3928 (0.0087) 122.00 (0.83) H49 0.9500 119.00 119.00 C49 - C50 C48 C50 - Distance Angles C49 1.3570 (0.0092) C51 1.3676 (0.0095) 116.41 (0.84) H50 0.9500 121.80 121.80 C50 - C49 C51 C51 - Distance Angles C50 1.3676 (0.0095) C52 1.3925 (0.0089) 120.50 (0.82) H51 0.9500 119.75 119.75 C51 - C50 C52 C52 - Distance Angles N45 1.3342 (0.0080) C51 1.3925 (0.0089) 122.02 (0.75) C53 1.4636 (0.0091) 112.22 (0.70) 125.73 (0.76) C52 - N45 C51 C53 - Distance Angles O42 1.2950 (0.0081) N46 1.3245 (0.0085) 122.68 (0.81) C52 1.4636 (0.0091) 120.08 (0.73) 116.83 (0.80) C53 - O42 N46 C54 - Distance Angles N47 1.3313 (0.0097) N48 1.3378 (0.0109) 118.01 (1.07) C55 1.3943 (0.0117) 118.22 (1.09) 123.69 (1.08) C54 - N47 N48 C55 - Distance Angles N49 1.3263 (0.0115) C56 1.3844 (0.0113) 124.78 (1.18) C54 1.3943 (0.0117) 113.38 (1.06) 120.43 (1.22) C55 - N49 C56 C56 - Distance Angles C55 1.3844 (0.0113) C57 1.3976 (0.0129) 113.70 (1.21) H56 0.9500 123.15 123.15 C56 - C55 C57 C57 - Distance Angles C58 1.3311 (0.0134) C56 1.3976 (0.0129) 125.08 (1.26) H57 0.9500 117.46 117.46 C57 - C58 C56 C58 - Distance Angles C57 1.3311 (0.0134) C59 1.3687 (0.0123) 113.47 (1.28) H58 0.9500 123.27 123.27 C58 - C57 C59 C59 - Distance Angles C58 1.3687 (0.0123) N49 1.3693 (0.0114) 127.29 (1.31) H59 0.9500 116.36 116.36 C59 - C58 N49 N41 - Distance Angles C41 1.3342 (0.0089) C45 1.3364 (0.0084) 119.35 (0.75) Gd1 2.5687 (0.0076) 121.90 (0.59) 118.56 (0.56) N41 - C41 C45 N42 - Distance Angles C46 1.3017 (0.0083) H42A 0.8800 120.00 H42B 0.8800 120.00 120.00 N42 - C46 H42A N43 - Distance Angles C46 1.3265 (0.0080) N44 1.3899 (0.0077) 114.02 (0.67) Gd1 2.4937 (0.0076) 122.08 (0.58) 119.18 (0.49) N43 - C46 N44 N44 - Distance Angles C47 1.2692 (0.0077) N43 1.3899 (0.0077) 110.92 (0.65) N44 - C47 N45 - Distance Angles C48 1.3338 (0.0081) C52 1.3342 (0.0080) 118.26 (0.68) Gd2 2.5292 (0.0073) 119.80 (0.51) 121.11 (0.54) N45 - C48 C52 N46 - Distance Angles C53 1.3245 (0.0085) N47 1.3914 (0.0091) 112.14 (0.85) N46 - C53 N47 - Distance Angles C54 1.3313 (0.0097) N46 1.3914 (0.0091) 114.10 (0.96) N47 - C54 N48 - Distance Angles C54 1.3378 (0.0109) H48A 0.8800 120.00 H48B 0.8800 120.00 120.00 N48 - C54 H48A N49 - Distance Angles C55 1.3263 (0.0115) C59 1.3693 (0.0114) 113.73 (1.06) N49 - C55 O41 - Distance Angles C47 1.3135 (0.0072) Gd1 2.3628 (0.0058) 120.82 (0.45) Gd2 2.3690 (0.0058) 124.72 (0.49) 110.94 (0.22) O41 - C47 Gd1 O42 - Distance Angles C53 1.2950 (0.0081) Gd2 2.4390 (0.0070) 121.94 (0.53) O42 - C53 C61 - Distance Angles N61 1.3303 (0.0100) C62 1.3823 (0.0108) 120.28 (1.12) H61 0.9500 119.86 119.86 C61 - N61 C62 C62 - Distance Angles C63 1.3589 (0.0112) C61 1.3823 (0.0109) 121.19 (1.15) H62 0.9500 119.40 119.40 C62 - C63 C61 C63 - Distance Angles C64 1.3527 (0.0107) C62 1.3589 (0.0112) 117.79 (1.11) H63 0.9500 121.11 121.11 C63 - C64 C62 C64 - Distance Angles C63 1.3527 (0.0107) C65 1.3671 (0.0100) 119.26 (1.08) H64 0.9500 120.37 120.37 C64 - C63 C65 C65 - Distance Angles N61 1.3318 (0.0096) C64 1.3671 (0.0100) 123.07 (1.02) C66 1.4965 (0.0103) 116.83 (0.96) 120.03 (1.01) C65 - N61 C64 C66 - Distance Angles N62 1.2971 (0.0095) N63 1.3343 (0.0090) 121.63 (1.07) C65 1.4965 (0.0104) 122.81 (1.00) 114.94 (0.92) C66 - N62 N63 C67 - Distance Angles N64 1.2824 (0.0083) O61 1.3054 (0.0081) 126.10 (0.86) C68 1.4776 (0.0090) 118.46 (0.85) 115.41 (0.74) C67 - N64 O61 C68 - Distance Angles N65 1.3315 (0.0082) C69 1.3976 (0.0090) 121.06 (0.78) C67 1.4776 (0.0090) 114.27 (0.74) 124.67 (0.80) C68 - N65 C69 C69 - Distance Angles C70 1.3572 (0.0094) C68 1.3976 (0.0090) 119.77 (0.87) H69 0.9500 120.12 120.12 C69 - C70 C68 C70 - Distance Angles C69 1.3572 (0.0094) C71 1.3750 (0.0096) 118.95 (0.91) H70 0.9500 120.53 120.53 C70 - C69 C71 C71 - Distance Angles C70 1.3750 (0.0096) C72 1.3944 (0.0091) 119.00 (0.85) H71 0.9500 120.50 120.50 C71 - C70 C72 C72 - Distance Angles N65 1.3331 (0.0082) C71 1.3944 (0.0091) 121.60 (0.76) C73 1.4715 (0.0091) 111.74 (0.72) 126.63 (0.79) C72 - N65 C71 C73 - Distance Angles O62 1.3027 (0.0081) N66 1.3285 (0.0084) 122.61 (0.77) C72 1.4715 (0.0091) 119.89 (0.73) 117.49 (0.78) C73 - O62 N66 C74 - Distance Angles N67 1.3338 (0.0095) N68 1.3397 (0.0106) 118.04 (0.97) C75 1.3989 (0.0114) 117.11 (1.02) 124.65 (1.02) C74 - N67 N68 C75 - Distance Angles N69 1.3159 (0.0114) C76 1.3798 (0.0111) 123.50 (1.09) C74 1.3989 (0.0114) 113.07 (1.00) 123.33 (1.17) C75 - N69 C76 C76 - Distance Angles C75 1.3798 (0.0111) C77 1.3881 (0.0126) 114.95 (1.17) H76 0.9500 122.52 122.52 C76 - C75 C77 C77 - Distance Angles C78 1.3259 (0.0133) C76 1.3881 (0.0126) 125.13 (1.23) H77 0.9500 117.44 117.44 C77 - C78 C76 C78 - Distance Angles C77 1.3259 (0.0133) C79 1.3684 (0.0123) 114.51 (1.24) H78 0.9500 122.74 122.74 C78 - C77 C79 C79 - Distance Angles N69 1.3679 (0.0111) C78 1.3684 (0.0123) 124.40 (1.25) H79 0.9500 117.80 117.80 C79 - N69 C78 N61 - Distance Angles C61 1.3303 (0.0100) C65 1.3318 (0.0096) 118.15 (1.03) N61 - C61 N62 - Distance Angles C66 1.2971 (0.0095) H62A 0.8800 120.00 H62B 0.8800 120.00 120.00 N62 - C66 H62A N63 - Distance Angles C66 1.3343 (0.0090) N64 1.4059 (0.0088) 115.55 (0.94) N63 - C66 N64 - Distance Angles C67 1.2824 (0.0083) N63 1.4059 (0.0088) 110.58 (0.88) N64 - C67 N65 - Distance Angles C68 1.3315 (0.0082) C72 1.3331 (0.0082) 119.21 (0.74) Gd3 2.5307 (0.0082) 119.95 (0.56) 120.48 (0.56) N65 - C68 C72 N66 - Distance Angles C73 1.3285 (0.0084) N67 1.3837 (0.0085) 110.12 (0.76) N66 - C73 N67 - Distance Angles C74 1.3338 (0.0095) N66 1.3837 (0.0085) 118.87 (0.88) N67 - C74 N68 - Distance Angles C74 1.3397 (0.0106) H68A 0.8800 120.00 H68B 0.8800 120.00 120.00 N68 - C74 H68A N69 - Distance Angles C75 1.3159 (0.0114) C79 1.3679 (0.0111) 116.95 (1.05) N69 - C75 O61 - Distance Angles C67 1.3054 (0.0081) Gd3 2.4203 (0.0078) 124.64 (0.58) O61 - C67 O62 - Distance Angles C73 1.3027 (0.0081) Gd3 2.3966 (0.0068) 122.39 (0.52) O62 - C73 C81 - Distance Angles N81 1.3229 (0.0096) C82 1.3811 (0.0105) 120.85 (1.01) H81 0.9500 119.58 119.58 C81 - N81 C82 C82 - Distance Angles C83 1.3605 (0.0108) C81 1.3811 (0.0105) 120.09 (1.03) H82 0.9500 119.96 119.96 C82 - C83 C81 C83 - Distance Angles C84 1.3488 (0.0103) C82 1.3605 (0.0108) 118.63 (1.02) H83 0.9500 120.68 120.68 C83 - C84 C82 C84 - Distance Angles C83 1.3488 (0.0103) C85 1.3636 (0.0095) 119.01 (0.98) H84 0.9500 120.49 120.49 C84 - C83 C85 C85 - Distance Angles N81 1.3280 (0.0089) C84 1.3636 (0.0095) 123.02 (0.89) C86 1.5032 (0.0098) 117.26 (0.80) 119.65 (0.84) C85 - N81 C84 C86 - Distance Angles N82 1.2901 (0.0086) N83 1.3308 (0.0082) 122.48 (0.84) C85 1.5032 (0.0098) 122.10 (0.79) 115.41 (0.75) C86 - N82 N83 C87 - Distance Angles N84 1.2685 (0.0078) O81 1.3056 (0.0076) 128.14 (0.76) C88 1.4846 (0.0088) 116.08 (0.73) 115.65 (0.68) C87 - N84 O81 C88 - Distance Angles N85 1.3256 (0.0082) C89 1.3926 (0.0090) 121.11 (0.77) C87 1.4846 (0.0088) 114.68 (0.69) 124.22 (0.76) C88 - N85 C89 C89 - Distance Angles C90 1.3502 (0.0094) C88 1.3926 (0.0090) 121.31 (0.88) H89 0.9500 119.34 119.34 C89 - C90 C88 C90 - Distance Angles C89 1.3502 (0.0094) C91 1.3728 (0.0097) 117.50 (0.90) H90 0.9500 121.25 121.25 C90 - C89 C91 C91 - Distance Angles C90 1.3728 (0.0097) C92 1.3888 (0.0091) 119.37 (0.87) H91 0.9500 120.32 120.32 C91 - C90 C92 C92 - Distance Angles N85 1.3372 (0.0082) C91 1.3888 (0.0091) 122.38 (0.78) C93 1.4711 (0.0091) 112.88 (0.73) 124.74 (0.79) C92 - N85 C91 C93 - Distance Angles O82 1.2902 (0.0081) N86 1.3287 (0.0084) 124.82 (0.80) C92 1.4711 (0.0091) 117.43 (0.73) 117.68 (0.80) C93 - O82 N86 C94 - Distance Angles N87 1.3288 (0.0095) N88 1.3374 (0.0108) 118.36 (1.04) C95 1.3971 (0.0115) 117.99 (1.06) 122.08 (1.03) C94 - N87 N88 C95 - Distance Angles N89 1.3130 (0.0114) C96 1.3745 (0.0111) 123.20 (1.11) C94 1.3971 (0.0115) 113.98 (1.01) 122.60 (1.18) C95 - N89 C96 C96 - Distance Angles C95 1.3745 (0.0111) C97 1.3934 (0.0127) 114.90 (1.17) H96 0.9500 122.55 122.55 C96 - C95 C97 C97 - Distance Angles C98 1.3319 (0.0133) C96 1.3934 (0.0127) 125.65 (1.23) H97 0.9500 117.18 117.18 C97 - C98 C96 C98 - Distance Angles C97 1.3319 (0.0133) C99 1.3721 (0.0123) 112.54 (1.24) H98 0.9500 123.73 123.73 C98 - C97 C99 C99 - Distance Angles N89 1.3603 (0.0112) C98 1.3721 (0.0123) 125.93 (1.27) H99 0.9500 117.04 117.04 C99 - N89 C98 N81 - Distance Angles C81 1.3229 (0.0096) C85 1.3280 (0.0089) 118.36 (0.91) N81 - C81 N82 - Distance Angles C86 1.2901 (0.0086) H82A 0.8800 120.00 H82B 0.8800 120.00 120.00 N82 - C86 H82A N83 - Distance Angles C86 1.3308 (0.0082) N84 1.4040 (0.0080) 114.47 (0.72) N83 - C86 N84 - Distance Angles C87 1.2685 (0.0078) N83 1.4040 (0.0080) 112.99 (0.71) N84 - C87 N85 - Distance Angles C88 1.3256 (0.0082) C92 1.3372 (0.0082) 118.26 (0.73) Gd4 2.5120 (0.0080) 120.52 (0.56) 120.12 (0.55) N85 - C88 C92 N86 - Distance Angles C93 1.3287 (0.0084) N87 1.3800 (0.0087) 111.15 (0.79) N86 - C93 N87 - Distance Angles C94 1.3288 (0.0095) N86 1.3800 (0.0087) 119.17 (0.92) N87 - C94 N88 - Distance Angles C94 1.3374 (0.0108) H88A 0.8800 120.00 H88B 0.8800 120.00 120.00 N88 - C94 H88A N89 - Distance Angles C95 1.3130 (0.0114) C99 1.3603 (0.0112) 116.76 (1.05) N89 - C95 O81 - Distance Angles C87 1.3056 (0.0076) Gd4 2.4408 (0.0062) 123.11 (0.49) O81 - C87 O82 - Distance Angles C93 1.2902 (0.0081) Gd4 2.3862 (0.0069) 124.15 (0.54) O82 - C93 C101 - Distance Angles N101 1.3275 (0.0094) C102 1.3841 (0.0103) 120.44 (0.95) H101 0.9500 119.78 119.78 C101 - N101 C102 C102 - Distance Angles C103 1.3508 (0.0106) C101 1.3841 (0.0102) 120.71 (1.00) H102 0.9500 119.65 119.64 C102 - C103 C101 C103 - Distance Angles C102 1.3508 (0.0106) C104 1.3578 (0.0103) 118.62 (0.98) H103 0.9500 120.69 120.69 C103 - C102 C104 C104 - Distance Angles C103 1.3578 (0.0103) C105 1.3601 (0.0095) 118.78 (0.96) H104 0.9500 120.61 120.61 C104 - C103 C105 C105 - Distance Angles N101 1.3359 (0.0088) C104 1.3601 (0.0095) 123.19 (0.88) C106 1.4901 (0.0100) 115.64 (0.75) 121.13 (0.84) C105 - N101 C104 C106 - Distance Angles N102 1.2996 (0.0089) N103 1.3342 (0.0084) 121.96 (0.93) C105 1.4901 (0.0100) 122.89 (0.87) 115.15 (0.76) C106 - N102 N103 C107 - Distance Angles N104 1.2669 (0.0079) O101 1.3023 (0.0075) 125.43 (0.78) C108 1.4760 (0.0088) 118.71 (0.75) 115.76 (0.68) C107 - N104 O101 C108 - Distance Angles N105 1.3285 (0.0083) C109 1.3956 (0.0090) 122.06 (0.78) C107 1.4760 (0.0088) 113.86 (0.71) 124.07 (0.78) C108 - N105 C109 C109 - Distance Angles C110 1.3533 (0.0095) C108 1.3956 (0.0090) 119.54 (0.89) H109 0.9500 120.23 120.23 C109 - C110 C108 C110 - Distance Angles C109 1.3533 (0.0095) C111 1.3700 (0.0097) 117.93 (0.92) H110 0.9500 121.04 121.04 C110 - C109 C111 C111 - Distance Angles C110 1.3700 (0.0097) C112 1.3897 (0.0092) 120.70 (0.90) H111 0.9500 119.65 119.65 C111 - C110 C112 C112 - Distance Angles N105 1.3293 (0.0083) C111 1.3897 (0.0092) 120.68 (0.80) C113 1.4647 (0.0093) 113.50 (0.76) 125.62 (0.84) C112 - N105 C111 C113 - Distance Angles O102 1.2976 (0.0083) N106 1.3220 (0.0086) 123.25 (0.85) C112 1.4647 (0.0093) 119.28 (0.79) 117.47 (0.85) C113 - O102 N106 C114 - Distance Angles N107 1.3371 (0.0097) N108 1.3414 (0.0109) 118.98 (1.08) C115 1.3957 (0.0117) 118.98 (1.11) 122.01 (1.10) C114 - N107 N108 C115 - Distance Angles N109 1.3205 (0.0115) C116 1.3877 (0.0113) 123.72 (1.15) C114 1.3957 (0.0117) 114.08 (1.10) 122.18 (1.24) C115 - N109 C116 C116 - Distance Angles C115 1.3877 (0.0113) C117 1.3938 (0.0129) 115.07 (1.22) C116 - C115 C117 - Distance Angles C118 1.3249 (0.0133) C116 1.3938 (0.0129) 124.84 (1.28) H117 0.9500 117.58 117.58 C117 - C118 C116 C118 - Distance Angles C117 1.3249 (0.0133) C119 1.3783 (0.0124) 113.89 (1.28) H118 0.9500 123.06 123.06 C118 - C117 C119 C119 - Distance Angles N109 1.3642 (0.0114) C118 1.3783 (0.0124) 126.00 (1.31) H119 0.9500 117.00 117.00 C119 - N109 C118 N101 - Distance Angles C101 1.3275 (0.0094) C105 1.3359 (0.0089) 118.18 (0.82) Gd3 2.5874 (0.0085) 121.84 (0.66) 119.70 (0.63) N101 - C101 C105 N102 - Distance Angles C106 1.2996 (0.0089) H10A 0.8800 120.00 H10B 0.8800 120.00 120.00 N102 - C106 H10A N103 - Distance Angles C106 1.3342 (0.0084) N104 1.4053 (0.0081) 113.88 (0.74) Gd3 2.4734 (0.0084) 123.89 (0.65) 121.19 (0.50) N103 - C106 N104 N104 - Distance Angles C107 1.2669 (0.0079) N103 1.4053 (0.0081) 109.43 (0.71) N104 - C107 N105 - Distance Angles C108 1.3285 (0.0083) C112 1.3293 (0.0083) 119.01 (0.74) Gd4 2.5415 (0.0081) 119.62 (0.57) 121.13 (0.57) N105 - C108 C112 N106 - Distance Angles C113 1.3220 (0.0086) N107 1.3811 (0.0091) 113.76 (0.90) N106 - C113 N107 - Distance Angles C114 1.3371 (0.0097) N106 1.3811 (0.0091) 117.11 (0.99) N107 - C114 N108 - Distance Angles C114 1.3414 (0.0109) H10C 0.8800 120.00 H10D 0.8800 120.00 120.00 N108 - C114 H10C N109 - Distance Angles C115 1.3205 (0.0115) C119 1.3642 (0.0114) 115.78 (1.11) N109 - C115 O101 - Distance Angles C107 1.3023 (0.0075) Gd4 2.3663 (0.0061) 125.91 (0.53) Gd3 2.3684 (0.0067) 121.44 (0.49) 111.66 (0.25) O101 - C107 Gd4 O102 - Distance Angles C113 1.2976 (0.0083) Gd4 2.4566 (0.0078) 122.20 (0.58) O102 - C113 C121 - Distance Angles C122 1.3539 (0.0154) N121 1.3965 (0.0138) 119.20 (1.20) H121 0.9500 120.40 120.40 C121 - C122 N121 C122 - Distance Angles C121 1.3539 (0.0155) C123 1.4037 (0.0154) 122.13 (1.22) H122 0.9500 118.94 118.94 C122 - C121 C123 C123 - Distance Angles C124 1.3461 (0.0133) C122 1.4037 (0.0154) 117.56 (1.18) H123 0.9500 121.22 121.22 C123 - C124 C122 C124 - Distance Angles C125 1.3283 (0.0131) C123 1.3461 (0.0133) 120.00 (1.10) H124 0.9500 120.00 120.00 C124 - C125 C123 C125 - Distance Angles C124 1.3283 (0.0131) N121 1.3695 (0.0129) 124.78 (1.10) C126 1.4739 (0.0138) 116.86 (0.90) 118.10 (0.95) C125 - C124 N121 C126 - Distance Angles N122 1.2768 (0.0117) N123 1.3423 (0.0109) 122.02 (1.04) C125 1.4739 (0.0138) 123.24 (0.92) 114.65 (0.85) C126 - N122 N123 C127 - Distance Angles N124 1.2845 (0.0110) O121 1.3043 (0.0100) 124.39 (0.87) C128 1.4681 (0.0119) 117.47 (0.91) 118.02 (0.86) C127 - N124 O121 C128 - Distance Angles N125 1.3338 (0.0114) C129 1.3461 (0.0123) 123.63 (0.93) C127 1.4681 (0.0118) 114.59 (0.85) 121.76 (0.97) C128 - N125 C129 C129 - Distance Angles C128 1.3461 (0.0123) C130 1.3873 (0.0129) 117.50 (1.08) H129 0.9500 121.25 121.25 C129 - C128 C130 C130 - Distance Angles C131 1.3768 (0.0142) C129 1.3873 (0.0129) 120.56 (1.07) H130 0.9500 119.72 119.72 C130 - C131 C129 C131 - Distance Angles C130 1.3768 (0.0142) C132 1.3771 (0.0129) 117.53 (1.03) H131 0.9500 121.23 121.23 C131 - C130 C132 C132 - Distance Angles N125 1.3433 (0.0107) C131 1.3771 (0.0129) 121.96 (1.02) C133 1.4721 (0.0136) 115.46 (0.90) 122.31 (0.95) C132 - N125 C131 C133 - Distance Angles N126 1.3281 (0.0119) N128 1.3552 (0.0114) 115.20 (0.97) C132 1.4721 (0.0136) 120.48 (0.90) 124.27 (0.98) C133 - N126 N128 C134 - Distance Angles N128 1.3102 (0.0129) N127 1.3573 (0.0118) 111.33 (0.92) C135 1.4880 (0.0148) 128.37 (1.08) 120.25 (1.15) C134 - N128 N127 C135 - Distance Angles C136 1.3537 (0.0158) N129 1.3780 (0.0153) 124.06 (1.19) C134 1.4880 (0.0148) 118.13 (1.29) 117.80 (1.14) C135 - C136 N129 C136 - Distance Angles C137 1.3492 (0.0155) C135 1.3537 (0.0158) 118.81 (1.47) H136 0.9500 120.59 120.59 C136 - C137 C135 C137 - Distance Angles C138 1.2955 (0.0180) C136 1.3492 (0.0155) 121.13 (1.52) H137 0.9500 119.43 119.43 C137 - C138 C136 C138 - Distance Angles C137 1.2955 (0.0180) C139 1.4687 (0.0183) 120.65 (1.42) H138 0.9500 119.67 119.68 C138 - C137 C139 C139 - Distance Angles N129 1.3710 (0.0150) C138 1.4687 (0.0183) 117.30 (1.44) H139 0.9500 121.35 121.35 C139 - N129 C138 N121 - Distance Angles C125 1.3695 (0.0129) C121 1.3965 (0.0138) 116.08 (1.07) N121 - C125 N122 - Distance Angles C126 1.2768 (0.0117) H12A 0.8800 120.00 H12B 0.8800 120.00 120.00 N122 - C126 H12A N123 - Distance Angles C126 1.3423 (0.0109) N124 1.3872 (0.0100) 118.03 (0.84) N123 - C126 N124 - Distance Angles C127 1.2845 (0.0110) N123 1.3872 (0.0100) 113.25 (0.82) N124 - C127 N125 - Distance Angles C128 1.3338 (0.0114) C132 1.3433 (0.0108) 118.40 (0.85) N125 - C128 N126 - Distance Angles C133 1.3281 (0.0119) N127 1.3508 (0.0107) 102.56 (0.79) N126 - C133 N127 - Distance Angles N126 1.3508 (0.0107) C134 1.3573 (0.0118) 108.54 (0.89) N127 - N126 N128 - Distance Angles C134 1.3102 (0.0129) C133 1.3552 (0.0114) 102.15 (0.90) N128 - C134 N129 - Distance Angles C139 1.3710 (0.0151) C135 1.3780 (0.0153) 116.47 (1.24) N129 - C139 O121 - Distance Angles C127 1.3043 (0.0100) Gd1 2.5197 (0.0075) 128.48 (0.67) Gd2 2.5457 (0.0069) 128.10 (0.66) 100.63 (0.25) O121 - C127 Gd1 C141 - Distance Angles C142 1.3610 (0.0159) N141 1.3895 (0.0142) 119.49 (1.37) H141 0.9500 120.26 120.26 C141 - C142 N141 C142 - Distance Angles C141 1.3610 (0.0159) C143 1.4065 (0.0165) 121.72 (1.40) H142 0.9500 119.14 119.14 C142 - C141 C143 C143 - Distance Angles C144 1.3573 (0.0144) C142 1.4065 (0.0165) 117.07 (1.36) H143 0.9500 121.47 121.47 C143 - C144 C142 C144 - Distance Angles C145 1.3288 (0.0139) C143 1.3573 (0.0144) 120.71 (1.35) H144 0.9500 119.64 119.64 C144 - C145 C143 C145 - Distance Angles C144 1.3288 (0.0139) N141 1.3711 (0.0138) 123.88 (1.26) C146 1.4768 (0.0146) 122.43 (1.17) 113.69 (1.00) C145 - C144 N141 C146 - Distance Angles N142 1.2768 (0.0125) N143 1.3408 (0.0117) 121.01 (1.19) C145 1.4768 (0.0146) 124.22 (1.05) 114.48 (0.99) C146 - N142 N143 C147 - Distance Angles N144 1.2984 (0.0113) O141 1.3176 (0.0102) 123.66 (0.93) C148 1.4685 (0.0122) 117.41 (0.95) 118.91 (0.90) C147 - N144 O141 C148 - Distance Angles N145 1.3331 (0.0117) C149 1.3513 (0.0126) 123.09 (0.99) C147 1.4685 (0.0123) 115.54 (0.90) 121.18 (1.01) C148 - N145 C149 C149 - Distance Angles C148 1.3513 (0.0127) C150 1.3913 (0.0134) 117.57 (1.15) H149 0.9500 121.22 121.21 C149 - C148 C150 C150 - Distance Angles C151 1.3781 (0.0146) C149 1.3913 (0.0134) 121.09 (1.15) H150 0.9500 119.46 119.46 C150 - C151 C149 C151 - Distance Angles C150 1.3781 (0.0146) C152 1.3842 (0.0132) 117.01 (1.09) H151 0.9500 121.50 121.50 C151 - C150 C152 C152 - Distance Angles N145 1.3503 (0.0111) C151 1.3842 (0.0132) 121.94 (1.06) C153 1.4770 (0.0138) 116.48 (0.95) 121.47 (0.98) C152 - N145 C151 C153 - Distance Angles N146 1.3206 (0.0121) N148 1.3631 (0.0118) 114.21 (1.00) C152 1.4770 (0.0138) 122.74 (0.95) 122.98 (1.04) C153 - N146 N148 C154 - Distance Angles N148 1.3055 (0.0133) N147 1.3499 (0.0124) 111.28 (0.98) C155 1.4916 (0.0151) 128.43 (1.17) 120.27 (1.21) C154 - N148 N147 C155 - Distance Angles C156 1.3533 (0.0165) N149 1.3712 (0.0157) 124.55 (1.27) C154 1.4916 (0.0151) 118.42 (1.38) 116.84 (1.22) C155 - C156 N149 C156 - Distance Angles C155 1.3533 (0.0165) C157 1.3578 (0.0160) 118.41 (1.55) H156 0.9500 120.80 120.80 C156 - C155 C157 C157 - Distance Angles C158 1.3074 (0.0184) C156 1.3578 (0.0160) 120.72 (1.61) H157 0.9500 119.64 119.64 C157 - C158 C156 C158 - Distance Angles C157 1.3074 (0.0184) C159 1.4689 (0.0186) 120.56 (1.47) H158 0.9500 119.72 119.72 C158 - C157 C159 C159 - Distance Angles N149 1.3790 (0.0153) C158 1.4689 (0.0186) 117.04 (1.49) H159 0.9500 121.48 121.48 C159 - N149 C158 N141 - Distance Angles C145 1.3711 (0.0138) C141 1.3895 (0.0142) 116.80 (1.18) N141 - C145 N142 - Distance Angles C146 1.2768 (0.0125) H14A 0.8800 120.00 H14B 0.8800 120.00 120.00 N142 - C146 H14A N143 - Distance Angles C146 1.3408 (0.0117) N144 1.3815 (0.0107) 121.76 (1.02) N143 - C146 N144 - Distance Angles C147 1.2984 (0.0113) N143 1.3815 (0.0108) 112.26 (0.90) N144 - C147 N145 - Distance Angles C148 1.3331 (0.0117) C152 1.3503 (0.0111) 118.96 (0.93) N145 - C148 N146 - Distance Angles C153 1.3206 (0.0121) N147 1.3545 (0.0109) 103.28 (0.86) N146 - C153 N147 - Distance Angles C154 1.3499 (0.0124) N146 1.3545 (0.0109) 108.42 (0.94) N147 - C154 N148 - Distance Angles C154 1.3055 (0.0133) C153 1.3631 (0.0119) 102.70 (0.96) N148 - C154 N149 - Distance Angles C155 1.3712 (0.0157) C159 1.3790 (0.0153) 116.39 (1.30) N149 - C155 O141 - Distance Angles C147 1.3176 (0.0102) Gd3 2.5119 (0.0076) 128.40 (0.77) Gd4 2.5345 (0.0077) 128.49 (0.76) 101.83 (0.25) O141 - C147 Gd3 C201 - Distance Angles F202 1.3312 (0.0076) F203 1.3346 (0.0080) 104.70 (0.94) F201 1.3371 (0.0077) 104.51 (0.79) 103.26 (0.92) S201 1.7082 (0.0123) 114.17 (0.76) 114.45 (0.76) 114.50 (0.74) C201 - F202 F203 F201 O201 - Distance Angles S201 1.4310 (0.0064) O201 - O202 - Distance Angles S201 1.4201 (0.0058) O202 - O203 - Distance Angles S201 1.4233 (0.0061) O203 - F201 - Distance Angles C201 1.3371 (0.0077) F201 - F202 - Distance Angles C201 1.3312 (0.0076) F202 - F203 - Distance Angles C201 1.3346 (0.0080) F203 - S201 - Distance Angles O202 1.4201 (0.0058) O203 1.4233 (0.0061) 113.88 (0.52) O201 1.4310 (0.0064) 116.51 (0.56) 116.19 (0.55) C201 1.7082 (0.0123) 104.49 (0.47) 102.30 (0.50) 100.41 (0.51) S201 - O202 O203 O201 C211 - Distance Angles F211 1.3257 (0.0079) F213 1.3330 (0.0080) 103.32 (0.96) F212 1.3345 (0.0080) 103.49 (0.96) 101.53 (0.94) S211 1.6936 (0.0124) 115.15 (0.79) 115.08 (0.81) 116.38 (0.80) C211 - F211 F213 F212 O211 - Distance Angles S211 1.4374 (0.0070) O211 - O212 - Distance Angles S211 1.4207 (0.0067) O212 - O213 - Distance Angles S211 1.4147 (0.0070) O213 - F211 - Distance Angles C211 1.3257 (0.0079) F211 - F212 - Distance Angles C211 1.3345 (0.0080) F212 - F213 - Distance Angles C211 1.3330 (0.0080) F213 - S211 - Distance Angles O213 1.4147 (0.0070) O212 1.4207 (0.0067) 118.86 (0.74) O211 1.4374 (0.0070) 114.71 (0.72) 110.56 (0.67) C211 1.6936 (0.0124) 103.90 (0.59) 102.66 (0.53) 103.94 (0.57) S211 - O213 O212 O211 C221 - Distance Angles F223 1.3277 (0.0083) F222 1.3317 (0.0084) 105.63 (1.05) F221 1.3333 (0.0084) 104.25 (1.03) 102.42 (1.03) S221 1.7062 (0.0131) 114.95 (0.93) 113.83 (0.92) 114.44 (0.95) C221 - F223 F222 F221 O221 - Distance Angles S221 1.4105 (0.0073) O221 - O222 - Distance Angles S221 1.4396 (0.0073) O222 - O223 - Distance Angles S221 1.4206 (0.0072) O223 - F221 - Distance Angles C221 1.3333 (0.0084) F221 - F222 - Distance Angles C221 1.3317 (0.0084) F222 - F223 - Distance Angles C221 1.3277 (0.0083) F223 - S221 - Distance Angles O221 1.4105 (0.0073) O223 1.4206 (0.0072) 118.91 (0.85) O222 1.4396 (0.0073) 113.56 (0.83) 115.85 (0.83) C221 1.7062 (0.0131) 103.03 (0.73) 101.17 (0.68) 100.35 (0.73) S221 - O221 O223 O222 C231 - Distance Angles F231 1.3262 (0.0086) F232 1.3345 (0.0087) 105.36 (1.17) F233 1.3405 (0.0087) 104.26 (1.15) 102.06 (1.13) S231 1.7118 (0.0136) 116.65 (1.05) 113.59 (1.05) 113.43 (1.03) C231 - F231 F232 F233 O231 - Distance Angles S231 1.4089 (0.0077) O231 - O232 - Distance Angles S231 1.4420 (0.0077) O232 - O233 - Distance Angles S231 1.4188 (0.0077) O233 - F231 - Distance Angles C231 1.3262 (0.0086) F231 - F232 - Distance Angles C231 1.3345 (0.0087) F232 - F233 - Distance Angles C231 1.3405 (0.0087) F233 - S231 - Distance Angles O231 1.4089 (0.0077) O233 1.4188 (0.0077) 119.61 (1.01) O232 1.4420 (0.0078) 115.86 (0.99) 114.04 (0.96) C231 1.7118 (0.0136) 102.23 (0.83) 102.86 (0.85) 97.40 (0.81) S231 - O231 O233 O232 C241 - Distance Angles F241 1.3272 (0.0086) F242 1.3273 (0.0086) 108.58 (1.22) F243 1.3298 (0.0086) 105.96 (1.18) 106.52 (1.19) S241 1.7145 (0.0140) 111.48 (1.09) 112.11 (1.10) 111.87 (1.10) C241 - F241 F242 F243 O241 - Distance Angles S241 1.4237 (0.0079) O241 - O242 - Distance Angles S241 1.4180 (0.0079) O242 - O243 - Distance Angles S241 1.4255 (0.0079) O243 - F241 - Distance Angles C241 1.3272 (0.0086) F241 - F242 - Distance Angles C241 1.3273 (0.0086) F242 - F243 - Distance Angles C241 1.3298 (0.0086) F243 - S241 - Distance Angles O242 1.4180 (0.0079) O241 1.4237 (0.0079) 117.52 (1.05) O243 1.4255 (0.0079) 117.17 (1.04) 116.91 (1.04) C241 1.7145 (0.0140) 100.58 (0.92) 99.42 (0.88) 99.22 (0.90) S241 - O242 O241 O243 O251 - Distance Angles S251 1.4396 (0.0087) O251 - O252 - Distance Angles S251 1.4170 (0.0084) O252 - O253 - Distance Angles S251 1.4342 (0.0088) O253 - O254 - Distance Angles S251 1.4159 (0.0086) O254 - S251 - Distance Angles O254 1.4159 (0.0086) O252 1.4170 (0.0084) 110.77 (0.85) O253 1.4342 (0.0088) 111.82 (0.74) 109.64 (0.80) O251 1.4396 (0.0087) 109.96 (0.79) 109.80 (0.74) 104.67 (0.90) S251 - O254 O252 O253 FMAP and GRID set by program FMAP 2 3 171 GRID -0.595 -2 -1 0.595 2 1 R1 = 0.2061 for 46611 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 2.75 at 0.9838 0.3607 0.3047 [ 2.08 A from H82B ] Deepest hole -1.64 at 0.6153 0.3113 0.1761 [ 0.86 A from GD4 ] Mean = 0.00, Rms deviation from mean = 0.18 e/A^3, Highest memory used = 26938 /267519 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 -0.0162 0.3607 0.3047 1.00000 0.05 2.75 2.08 H82B 2.36 H131 2.63 H50 2.66 H136 Q2 1 0.4575 0.3564 0.3052 1.00000 0.05 2.61 1.04 GD2 1.45 O163 2.30 O162 2.37 O41 Q3 1 0.5467 0.5038 0.0884 1.00000 0.05 1.99 1.07 GD3 1.70 N65 2.01 O62 2.14 N101 Q4 1 0.4296 0.5293 0.3674 1.00000 0.05 1.95 1.05 GD1 1.45 O161 2.19 O2 2.27 O162 Q5 1 0.5497 0.3460 0.1531 1.00000 0.05 1.79 1.09 GD4 1.53 O141 1.87 O101 2.10 O165 Q6 1 0.0002 0.1216 0.3144 1.00000 0.05 1.51 1.01 S231 1.26 O233 1.27 O231 2.21 C231 Q7 1 0.5368 0.1321 0.2475 1.00000 0.05 1.45 1.97 N107 2.00 N47 2.26 O102 2.33 O42 Q8 1 0.4710 0.4725 0.4086 1.00000 0.05 1.39 1.11 GD1 1.55 N5 1.77 O1 2.30 C8 Q9 1 0.4981 0.2982 0.3462 1.00000 0.05 1.31 1.11 GD2 1.67 O121 1.97 N25 2.06 O21 Q10 1 0.5085 0.3092 0.1781 1.00000 0.05 1.24 0.91 GD4 1.71 O81 1.89 N85 2.36 O141 Shortest distances between peaks (including symmetry equivalents) 5 10 1.31 4 8 2.06 2 9 2.06 Time profile in seconds ----------------------- 0.10: Read and process instructions 0.00: Fit rigid groups 0.05: Interpret restraints etc. 0.04: Generate connectivity array 0.02: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.02: Analyse other restraints etc. 6.53: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.08: Set up l.s. refinement 0.00: Generate idealized H-atoms 40.91: Structure factors and derivatives 991.63: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.19: Apply other restraints 72.89: Solve l.s. equations 0.00: Generate HTAB table 0.30: Other dependent quantities, CIF, tables 1.11: Analysis of variance 0.29: Merge reflections for Fourier and .fcf 0.50: Fourier summations 0.42: Peaksearch 0.01: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04src0380sq finished at 13:42:33 Total CPU time: 1115.0 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++