+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 04src1116 started at 11:56:49 on 21-Feb-2005 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04src1116 in P-1 CELL 0.71073 9.1978 12.7114 18.0814 88.343 80.737 86.262 ZERR 2.00 0.0008 0.0037 0.0045 0.021 0.012 0.014 LATT 1 SFAC C H N O CL MN UNIT 52 70 26 43 6 4 V = 2081.65 F(000) = 1110.0 Mu = 0.90 mm-1 Cell Wt = 2179.80 Rho = 1.739 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DELU SIMU DFIX 0.84 0.02 O71 H71A O71 H71B DANG 1.35 0.02 H71A H71B DFIX 0.84 0.02 O2 H2WA O2 H2WB DANG 1.35 0.02 H2WA H2WB DFIX 0.84 0.02 O3 H3WA O3 H3WB DANG 1.35 0.02 H3WA H3WB DFIX 0.84 0.02 O4 H4WA O4 H4WB DANG 1.35 0.02 H4WA H4WB DFIX 0.84 0.02 O5 H5WA O5 H5WB DANG 1.35 0.02 H5WA H5WB DANG -2.70 0.05 MN1 H2WA MN1 H2WB MN1 H3WA MN1 H3WB DANG -2.70 0.05 MN2 H4WA MN2 H4WB MN2 H5WA MN2 H5WB EQIV $1 -x+1, -y+1, -z FREE O51 O51_$1 FREE N61 H71A FREE O61 H71A FREE O62 H71A FREE N61 H71B FREE O61 H71B FREE O62 H71B FMAP 2 PLAN 10 SIZE 0.04 0.10 0.24 ACTA BOND $H BUMP 0.01000 WGHT 0.09510 12.90940 L.S. 20 TEMP -153.00 FVAR 0.29270 MOLE 1 C1 1 0.066047 0.980728 0.229137 11.00000 0.02819 0.04177 = 0.05618 0.01302 -0.00215 0.00326 AFIX 43 H1 2 -0.004587 1.006127 0.269929 11.00000 -1.20000 AFIX 0 C2 1 0.119416 1.050299 0.173828 11.00000 0.03736 0.04929 = 0.06656 0.02398 -0.00840 -0.00005 AFIX 43 H2 2 0.086029 1.122614 0.176396 11.00000 -1.20000 AFIX 0 C3 1 0.220957 1.014983 0.114965 11.00000 0.03426 0.05159 = 0.05422 0.02512 -0.00758 -0.00564 AFIX 43 H3 2 0.257937 1.061913 0.075584 11.00000 -1.20000 AFIX 0 C4 1 0.268916 0.910014 0.113658 11.00000 0.03883 0.04566 = 0.04122 0.02014 -0.00805 -0.00749 AFIX 43 H4 2 0.339837 0.883110 0.073500 11.00000 -1.20000 AFIX 0 C5 1 0.211630 0.844776 0.172003 11.00000 0.02859 0.04689 = 0.03468 0.01394 -0.00904 -0.00780 C6 1 0.257659 0.731211 0.174853 11.00000 0.01962 0.05174 = 0.03192 0.01316 -0.00724 -0.00126 C7 1 0.202891 0.496771 0.177851 11.00000 0.02642 0.04468 = 0.02328 0.00715 -0.00681 -0.01121 C8 1 0.274293 0.391492 0.191809 11.00000 0.02550 0.04380 = 0.02784 0.00107 -0.00508 -0.00897 C9 1 0.317656 0.316166 0.137680 11.00000 0.03735 0.05936 = 0.02862 -0.00188 -0.00609 -0.00772 AFIX 43 H9 2 0.293552 0.326202 0.088707 11.00000 -1.20000 AFIX 0 C10 1 0.396518 0.226351 0.156407 11.00000 0.04269 0.05278 = 0.03779 -0.01337 -0.00549 0.00543 AFIX 43 H10 2 0.430835 0.174961 0.119487 11.00000 -1.20000 AFIX 0 C11 1 0.426302 0.210309 0.228962 11.00000 0.03660 0.04359 = 0.03868 -0.00753 -0.00535 0.00670 AFIX 43 H11 2 0.478750 0.147944 0.242909 11.00000 -1.20000 AFIX 0 C12 1 0.376720 0.288525 0.280015 11.00000 0.02557 0.03769 = 0.02930 0.00401 -0.00468 -0.00863 C13 1 0.402133 0.283183 0.360057 11.00000 0.02465 0.03399 = 0.03230 0.00359 -0.00664 -0.00363 C14 1 0.466430 0.197237 0.393580 11.00000 0.02776 0.03299 = 0.03471 0.00027 -0.00157 0.00466 AFIX 43 H14 2 0.501824 0.136078 0.365631 11.00000 -1.20000 AFIX 0 C15 1 0.478210 0.201842 0.467907 11.00000 0.03341 0.03114 = 0.03844 0.00732 -0.00786 0.00086 AFIX 43 H15 2 0.521613 0.143408 0.492174 11.00000 -1.20000 AFIX 0 C16 1 0.425886 0.293324 0.508293 11.00000 0.02950 0.03692 = 0.02469 0.00551 -0.00657 -0.00108 AFIX 43 H16 2 0.432827 0.297691 0.559958 11.00000 -1.20000 AFIX 0 C17 1 0.364827 0.375691 0.471157 11.00000 0.01965 0.02850 = 0.02718 0.00489 -0.00467 -0.00530 C18 1 0.300486 0.477590 0.505405 11.00000 0.01868 0.03227 = 0.02452 0.00807 -0.00265 -0.00298 C19 1 0.091907 0.681600 0.446366 11.00000 0.02359 0.03605 = 0.02628 0.00573 -0.00014 0.00054 C20 1 -0.004490 0.778855 0.468290 11.00000 0.02368 0.03291 = 0.03430 0.01119 0.00120 0.00030 C21 1 -0.030652 0.815796 0.540216 11.00000 0.03784 0.03423 = 0.03486 0.01060 0.00386 0.00846 AFIX 43 H21 2 0.012894 0.779933 0.578792 11.00000 -1.20000 AFIX 0 C22 1 -0.122010 0.906599 0.555437 11.00000 0.04016 0.03381 = 0.04780 -0.00033 0.01265 0.00200 AFIX 43 H22 2 -0.141226 0.934425 0.604489 11.00000 -1.20000 AFIX 0 C23 1 -0.183995 0.955347 0.498186 11.00000 0.02729 0.02849 = 0.06678 0.00678 0.00299 0.00932 AFIX 43 H23 2 -0.248743 1.016523 0.507463 11.00000 -1.20000 AFIX 0 C24 1 -0.151903 0.915325 0.428238 11.00000 0.02389 0.03576 = 0.05576 0.01582 -0.00090 0.00290 AFIX 43 H24 2 -0.193613 0.950880 0.388956 11.00000 -1.20000 AFIX 0 N1 3 0.109500 0.878585 0.227910 11.00000 0.02453 0.04406 = 0.04023 0.01592 -0.00700 -0.00022 N2 3 0.389387 0.699101 0.137949 11.00000 0.03175 0.05849 = 0.04605 0.02579 0.00467 -0.00169 AFIX 93 H2A 2 0.419004 0.631889 0.138606 11.00000 -1.20000 H2B 2 0.446881 0.745080 0.112889 11.00000 -1.20000 AFIX 0 N3 3 0.163447 0.671218 0.213626 11.00000 0.02486 0.04200 = 0.02509 0.00776 -0.00708 -0.00429 N4 3 0.219964 0.567160 0.225960 11.00000 0.02743 0.03847 = 0.02215 0.00537 -0.00363 0.00343 N5 3 0.137995 0.514660 0.118060 11.00000 0.05622 0.04150 = 0.03823 0.00819 -0.02548 -0.01250 AFIX 93 H5A 2 0.102170 0.578545 0.108342 11.00000 -1.20000 H5B 2 0.130681 0.462667 0.088033 11.00000 -1.20000 AFIX 0 N6 3 0.302878 0.376868 0.262277 11.00000 0.01959 0.03872 = 0.02322 0.00310 -0.00267 -0.00422 N7 3 0.352538 0.371005 0.398061 11.00000 0.01796 0.02888 = 0.02578 0.00522 -0.00620 -0.00216 N8 3 0.334340 0.506342 0.571121 11.00000 0.02587 0.03314 = 0.02924 0.00252 -0.00966 0.00132 AFIX 93 H8A 2 0.296343 0.566217 0.591260 11.00000 -1.20000 H8B 2 0.394533 0.465317 0.594067 11.00000 -1.20000 AFIX 0 N9 3 0.213933 0.531133 0.466860 11.00000 0.02474 0.03326 = 0.02295 0.00431 -0.00323 0.00359 N10 3 0.140800 0.623558 0.498554 11.00000 0.02329 0.03388 = 0.02257 0.00469 -0.00030 0.00590 N12 3 -0.063122 0.827002 0.411844 11.00000 0.02317 0.03684 = 0.03856 0.01395 0.00073 0.00345 O1 4 0.115576 0.659783 0.375508 11.00000 0.02989 0.04283 = 0.02106 0.00906 -0.00206 0.00674 O2 4 -0.195230 0.823670 0.255399 11.00000 0.02986 0.05880 = 0.05065 0.02298 -0.01399 -0.00137 O3 4 -0.133159 0.613938 0.307270 11.00000 0.02139 0.05475 = 0.08860 0.03716 -0.01140 -0.00749 O4 4 0.015285 0.436602 0.361674 11.00000 0.02567 0.04350 = 0.02250 0.00540 -0.00133 -0.00276 O5 4 0.453833 0.591404 0.329590 11.00000 0.03931 0.02816 = 0.03811 0.00621 -0.01727 -0.00475 MN1 6 -0.003888 0.750918 0.299810 11.00000 0.02176 0.04150 = 0.03260 0.01577 -0.00289 0.00180 MN2 6 0.238344 0.508721 0.344954 11.00000 0.02214 0.03371 = 0.02192 0.00517 -0.00450 0.00155 H2WA 2 -0.200858 0.820829 0.209733 11.00000 -1.50000 H2WB 2 -0.279100 0.836426 0.279188 11.00000 -1.50000 H3WA 2 -0.102934 0.555975 0.324433 11.00000 -1.50000 H3WB 2 -0.219943 0.626378 0.329487 11.00000 -1.50000 H4WA 2 -0.000362 0.394329 0.330934 11.00000 -1.50000 H4WB 2 -0.017533 0.417175 0.404675 11.00000 -1.50000 H5WA 2 0.506715 0.577737 0.288829 11.00000 -1.50000 H5WB 2 0.434412 0.657059 0.330431 11.00000 -1.50000 MOLE 2 O11 4 0.308033 0.852382 0.384347 11.00000 0.06480 0.13174 = 0.08239 0.00456 0.00786 -0.05341 O12 4 0.482287 0.806162 0.283746 11.00000 0.11724 0.03278 = 0.16245 -0.02242 0.04284 0.00751 O13 4 0.372076 0.974821 0.291426 11.00000 0.12990 0.03638 = 0.08694 0.00212 -0.07329 0.01103 O14 4 0.537636 0.923370 0.369267 11.00000 0.05792 0.09646 = 0.11039 0.06031 -0.05785 -0.04727 CL11 5 0.424730 0.889967 0.332169 11.00000 0.03064 0.03499 = 0.04449 0.00915 -0.00884 0.00319 MOLE 3 O21 4 0.706860 0.683644 0.072348 11.00000 0.04837 0.10044 = 0.23068 0.01993 -0.00790 -0.01097 O22 4 0.923323 0.624519 0.006131 11.00000 0.14645 0.06717 = 0.07501 -0.03626 -0.05445 0.04818 O23 4 0.843588 0.799336 -0.000464 11.00000 0.15343 0.06420 = 0.05942 0.01503 -0.02068 0.02222 O24 4 0.924183 0.728136 0.105163 11.00000 0.11812 0.05469 = 0.08942 -0.02030 -0.07517 0.01819 CL21 5 0.849115 0.710631 0.046689 11.00000 0.04251 0.03894 = 0.03597 -0.00134 -0.01687 0.00203 MOLE 4 O31 4 -0.022129 1.269688 0.270786 11.00000 0.03560 0.08360 = 0.09134 -0.04006 -0.00872 -0.01110 O32 4 -0.267428 1.334824 0.303893 11.00000 0.04213 0.06108 = 0.08486 -0.02668 -0.00178 -0.00971 O33 4 -0.196124 1.239504 0.195197 11.00000 0.09635 0.18787 = 0.11854 -0.09330 -0.05910 0.03955 O34 4 -0.210371 1.151585 0.295654 11.00000 0.07187 0.06139 = 0.24766 -0.01386 0.03400 -0.00934 CL33 5 -0.173554 1.257352 0.265233 11.00000 0.03403 0.09197 = 0.05265 -0.02237 -0.00830 -0.00982 MOLE 5 C41 1 0.797201 0.018982 0.106500 11.00000 0.19858 0.08440 = 0.25915 -0.09673 -0.14463 0.00818 AFIX 137 H41A 2 0.821860 0.073716 0.068063 11.00000 -1.50000 H41B 2 0.873276 -0.039126 0.099771 11.00000 -1.50000 H41C 2 0.792266 0.048808 0.156283 11.00000 -1.50000 AFIX 0 N41 3 0.660270 -0.018827 0.099903 11.00000 0.11784 0.10682 = 0.06011 -0.01615 -0.02729 0.05111 O41 4 0.593164 0.032846 0.057412 11.00000 0.12330 0.15321 = 0.04463 0.00123 -0.01537 0.08145 O42 4 0.622521 -0.104079 0.135526 11.00000 0.11429 0.16034 = 0.09857 0.04351 0.00023 0.04008 MOLE 6 PART 1 O71 4 0.681830 0.559741 0.227394 10.50000 0.03235 0.11701 = 0.05686 -0.00830 -0.01394 -0.00191 H71A 2 0.686340 0.493500 0.225828 10.50000 -1.50000 H71B 2 0.700004 0.582213 0.183016 10.50000 -1.50000 MOLE 7 C51 1 0.722752 0.343577 0.040253 10.50000 0.06165 0.08929 = 0.05713 -0.02585 0.01873 0.00669 AFIX 137 H51A 2 0.719920 0.307327 0.088994 10.50000 -1.50000 H51B 2 0.821109 0.369422 0.023980 10.50000 -1.50000 H51C 2 0.701002 0.294348 0.003345 10.50000 -1.50000 AFIX 0 N51 3 0.609131 0.435421 0.047088 10.50000 0.04958 0.05338 = 0.05442 -0.01024 0.01370 -0.01724 O51 4 0.609700 0.455416 -0.020111 10.50000 0.33159 0.10999 = 0.08773 0.04153 -0.11783 -0.08554 O52 4 0.561619 0.472549 0.108138 10.50000 0.05674 0.04899 = 0.07839 -0.01891 -0.01850 0.01468 PART 2 C61 1 0.716327 0.417639 0.078945 10.50000 0.03614 0.06038 = 0.04414 -0.00277 -0.00443 -0.00912 AFIX 137 H61A 2 0.663676 0.352744 0.087936 10.50000 -1.50000 H61B 2 0.821041 0.399834 0.060836 10.50000 -1.50000 H61C 2 0.674398 0.461613 0.041242 10.50000 -1.50000 AFIX 0 N61 3 0.701286 0.475113 0.148433 10.50000 0.03323 0.03191 = 0.04115 0.00130 -0.00207 -0.00425 O61 4 0.578527 0.498765 0.180750 10.50000 0.03830 0.04688 = 0.03859 -0.00127 0.00259 -0.00112 O62 4 0.813819 0.499243 0.169292 10.50000 0.04201 0.05858 = 0.04793 0.00003 -0.01351 -0.00842 HKLF 4 Covalent radii and connectivity table for 04src1116 in P-1 C 0.770 H 0.320 N 0.700 O 0.660 CL 0.990 MN 1.370 C1 - N1 C2 C2 - C3 C1 C3 - C2 C4 C4 - C3 C5 C5 - N1 C4 C6 C6 - N3 N2 C5 C7 - N4 N5 C8 C8 - N6 C9 C7 C9 - C10 C8 C10 - C9 C11 C11 - C12 C10 C12 - N6 C11 C13 C13 - N7 C14 C12 C14 - C15 C13 C15 - C14 C16 C16 - C17 C15 C17 - N7 C16 C18 C18 - N9 N8 C17 C19 - O1 N10 C20 C20 - N12 C21 C19 C21 - C20 C22 C22 - C23 C21 C23 - C24 C22 C24 - N12 C23 N1 - C5 C1 Mn1 N2 - C6 N3 - C6 N4 Mn1 N4 - C7 N3 Mn2 N5 - C7 N6 - C12 C8 Mn2 N7 - C13 C17 Mn2 N8 - C18 N9 - C18 N10 Mn2 N10 - C19 N9 N12 - C20 C24 Mn1 O1 - C19 Mn1 Mn2 O2 - Mn1 O3 - Mn1 O4 - Mn2 O5 - Mn2 Mn1 - O1 O3 O2 N3 N12 N1 Mn2 - O1 N9 N7 N6 O4 O5 N4 O11 - Cl11 O12 - Cl11 O13 - Cl11 O14 - Cl11 Cl11 - O13 O11 O14 O12 O21 - Cl21 O22 - Cl21 O23 - Cl21 O24 - Cl21 Cl21 - O21 O24 O23 O22 O31 - Cl33 O32 - Cl33 O33 - Cl33 O34 - Cl33 Cl33 - O33 O32 O31 O34 C41 - N41 N41 - O41 O42 C41 O41 - N41 O42 - N41 O71_a - no bonds found C51_a - N51_a N51_a - O52_a O51_a C51_a O51_a - N51_a O52_a - N51_a C61_b - N61_b N61_b - O61_b O62_b C61_b O61_b - N61_b O62_b - N61_b Operators for generating equivalent atoms: $1 -x+1, -y+1, -z 39692 Reflections read, of which 218 rejected -11 =< h =< 11, -16 =< k =< 16, -23 =< l =< 23, Max. 2-theta = 54.97 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) -1 -11 1 20.19 2.87 3 18.55 1 -9 5 27.23 8.59 2 60.22 2 -2 7 8.69 1.07 7 7.45 8 4 7 18.54 7.77 2 61.65 1 12 8 32.00 6.78 2 34.84 -5 1 9 83.94 3.43 6 43.10 -4 3 10 60.00 2.74 6 14.01 8 5 11 77.79 5.18 4 27.18 8 -2 12 46.91 4.28 4 27.54 5 -1 12 198.90 5.19 6 32.91 4 -7 15 80.06 5.85 4 47.37 11 Inconsistent equivalents 9493 Unique reflections, of which 0 suppressed R(int) = 0.0750 R(sigma) = 0.0996 Friedel opposites merged Maximum memory for data reduction = 6377 / 93853 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 = 8115 / 925755 wR2 = 0.2472 before cycle 1 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2820 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 -0.002 OSF Mean shift/esd = 0.001 Maximum = -0.009 for U11 Mn1 Max. shift = 0.001 A for H41B Max. dU = 0.000 for O51_a Least-squares cycle 2 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 2 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 -0.004 OSF Mean shift/esd = 0.001 Maximum = 0.009 for tors H41A Max. shift = 0.001 A for H41B Max. dU = 0.000 for O42 Least-squares cycle 3 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 3 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.007 for tors H41A Max. shift = 0.001 A for H41B Max. dU = 0.000 for O42 Least-squares cycle 4 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 4 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 -0.001 OSF Mean shift/esd = 0.000 Maximum = 0.004 for tors H41A Max. shift = 0.001 A for H41B Max. dU = 0.000 for O42 Least-squares cycle 5 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 5 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.003 for tors H41A Max. shift = 0.000 A for H41B Max. dU = 0.000 for O51_a Least-squares cycle 6 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 6 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for tors H41A Max. shift = 0.000 A for H41B Max. dU = 0.000 for O42 Least-squares cycle 7 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 7 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for tors H41A Max. shift = 0.000 A for H41B Max. dU = 0.000 for O42 Least-squares cycle 8 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 8 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for tors H41A Max. shift = 0.000 A for H41B Max. dU = 0.000 for O42 Least-squares cycle 9 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 9 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for tors H41A Max. shift = 0.000 A for H41B Max. dU = 0.000 for O42 Least-squares cycle 10 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 10 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z H3WB Max. shift = 0.000 A for H41B Max. dU = 0.000 for O42 Least-squares cycle 11 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 11 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for y Mn1 Max. shift = 0.000 A for H41B Max. dU = 0.000 for O51_a Least-squares cycle 12 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 12 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for y Mn1 Max. shift = 0.000 A for H41B Max. dU = 0.000 for C51_a Least-squares cycle 13 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 13 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for y Mn1 Max. shift = 0.000 A for H71A_a Max. dU = 0.000 for O42 Least-squares cycle 14 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 14 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for y Mn1 Max. shift = 0.000 A for H71A_a Max. dU = 0.000 for O51_a Least-squares cycle 15 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 15 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for y Mn1 Max. shift = 0.000 A for H71A_a Max. dU = 0.000 for O51_a Least-squares cycle 16 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 16 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for y Mn1 Max. shift = 0.000 A for H71A_a Max. dU = 0.000 for C41 Least-squares cycle 17 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 17 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for y Mn1 Max. shift = 0.000 A for H71A_a Max. dU = 0.000 for O13 Least-squares cycle 18 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 18 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for y Mn1 Max. shift = 0.000 A for H71A_a Max. dU = 0.000 for C51_a Least-squares cycle 19 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 19 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for y Mn1 Max. shift = 0.000 A for H71A_a Max. dU = 0.000 for C41 Least-squares cycle 20 Maximum vector length = 511 Memory required = 8115 / 925755 wR2 = 0.2472 before cycle 20 for 9493 data and 664 / 664 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.021 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 633 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29270 0.00077 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for y Mn1 Max. shift = 0.000 A for H71A_a Max. dU = 0.000 for O51_a Largest correlation matrix elements -0.951 y H71B_a / z H71A_a -0.700 U13 C41 / U11 C41 -0.604 U13 O13 / U11 O13 0.901 z H71A_a / x H71A_a 0.680 z H5WA / x H5WA 0.594 z H2WB / z H2WA 0.884 z H71B_a / y H71B_a -0.677 z H4WA / y H4WA 0.590 z H3WB / x H3WB -0.823 y H71B_a / x H71A_a -0.649 U13 O24 / U33 O24 0.586 z H3WA / y H3WA -0.817 z H71B_a / z H71A_a -0.648 U13 O51_a / U11 O51_a -0.584 U13 O14 / U33 O14 0.806 y O51_a / x O51_a -0.633 U13 O24 / U11 O24 -0.584 U13 C41 / U33 C41 -0.721 z H71B_a / x H71A_a -0.616 z H2WB / x H2WA -0.583 U12 O51_a / U23 O51_a 0.713 z H4WB / z H4WA 0.613 z H5WB / y H5WA -0.580 U13 O14 / U11 O14 Idealized hydrogen atom generation before cycle 21 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 -0.0046 1.0061 0.2699 43 0.950 0.000 C1 N1 C2 H2 0.0860 1.1226 0.1764 43 0.950 0.000 C2 C3 C1 H3 0.2579 1.0619 0.0756 43 0.950 0.000 C3 C2 C4 H4 0.3398 0.8831 0.0735 43 0.950 0.000 C4 C3 C5 H9 0.2936 0.3262 0.0887 43 0.950 0.000 C9 C10 C8 H10 0.4308 0.1750 0.1195 43 0.950 0.000 C10 C9 C11 H11 0.4787 0.1479 0.2429 43 0.950 0.000 C11 C12 C10 H14 0.5018 0.1361 0.3656 43 0.950 0.000 C14 C15 C13 H15 0.5216 0.1434 0.4922 43 0.950 0.000 C15 C14 C16 H16 0.4328 0.2977 0.5600 43 0.950 0.000 C16 C17 C15 H21 0.0129 0.7799 0.5788 43 0.950 0.000 C21 C20 C22 H22 -0.1412 0.9344 0.6045 43 0.950 0.000 C22 C23 C21 H23 -0.2487 1.0165 0.5075 43 0.950 0.000 C23 C24 C22 H24 -0.1936 0.9509 0.3890 43 0.950 0.000 C24 N12 C23 H2A 0.4190 0.6319 0.1386 93 0.880 0.000 N2 C6 N3 H2B 0.4469 0.7451 0.1129 93 0.880 0.000 N2 C6 N3 H5A 0.1022 0.5785 0.1083 93 0.880 0.000 N5 C7 N4 H5B 0.1307 0.4627 0.0880 93 0.880 0.000 N5 C7 N4 H8A 0.2963 0.5662 0.5913 93 0.880 0.000 N8 C18 N9 H8B 0.3945 0.4653 0.5941 93 0.880 0.000 N8 C18 N9 H41A 0.8219 0.0737 0.0681 137 0.980 0.000 C41 N41 H41A H41B 0.8733 -0.0391 0.0998 137 0.980 0.000 C41 N41 H41A H41C 0.7922 0.0488 0.1563 137 0.980 0.000 C41 N41 H41A H51A 0.7199 0.3073 0.0890 137 0.980 0.000 C51_a N51_a H51A_a H51B 0.8211 0.3694 0.0240 137 0.980 0.000 C51_a N51_a H51A_a H51C 0.7010 0.2943 0.0033 137 0.980 0.000 C51_a N51_a H51A_a H61A 0.6638 0.3527 0.0879 137 0.980 0.000 C61_b N61_b H61A_b H61B 0.8211 0.3999 0.0608 137 0.980 0.000 C61_b N61_b H61A_b H61C 0.6743 0.4616 0.0413 137 0.980 0.000 C61_b N61_b H61A_b 04src1116 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.06604 0.98073 0.22914 1.00000 0.02819 0.04177 0.05617 0.01302 -0.00215 0.00326 0.04306 0.01275 0.00075 0.00058 0.00044 0.00000 0.00350 0.00370 0.00445 0.00328 0.00300 0.00286 0.00170 H1 -0.00459 1.00613 0.26993 1.00000 0.05167 0.00000 0.00000 C2 0.11942 1.05030 0.17383 1.00000 0.03736 0.04928 0.06656 0.02399 -0.00840 -0.00006 0.05166 0.01435 0.00083 0.00066 0.00048 0.00000 0.00401 0.00437 0.00510 0.00366 0.00338 0.00320 0.00195 H2 0.08604 1.12262 0.17640 1.00000 0.06199 0.00000 0.00000 C3 0.22096 1.01498 0.11497 1.00000 0.03425 0.05158 0.05422 0.02512 -0.00758 -0.00564 0.04701 0.01330 0.00079 0.00063 0.00045 0.00000 0.00375 0.00416 0.00441 0.00361 0.00305 0.00318 0.00182 H3 0.25794 1.06191 0.07558 1.00000 0.05641 0.00000 0.00000 C4 0.26892 0.91002 0.11366 1.00000 0.03883 0.04566 0.04122 0.02014 -0.00805 -0.00749 0.04191 0.01230 0.00079 0.00059 0.00041 0.00000 0.00384 0.00378 0.00387 0.00313 0.00294 0.00301 0.00165 H4 0.33984 0.88311 0.07350 1.00000 0.05029 0.00000 0.00000 C5 0.21163 0.84478 0.17200 1.00000 0.02858 0.04688 0.03467 0.01393 -0.00904 -0.00779 0.03632 0.01136 0.00071 0.00058 0.00038 0.00000 0.00329 0.00350 0.00348 0.00283 0.00255 0.00264 0.00144 C6 0.25766 0.73121 0.17485 1.00000 0.01962 0.05173 0.03191 0.01316 -0.00723 -0.00126 0.03439 0.01125 0.00066 0.00057 0.00036 0.00000 0.00286 0.00365 0.00340 0.00290 0.00236 0.00260 0.00143 C7 0.20289 0.49677 0.17785 1.00000 0.02642 0.04468 0.02328 0.00715 -0.00681 -0.01120 0.03090 0.01029 0.00067 0.00055 0.00034 0.00000 0.00312 0.00337 0.00293 0.00256 0.00242 0.00262 0.00131 C8 0.27429 0.39149 0.19181 1.00000 0.02549 0.04379 0.02784 0.00107 -0.00508 -0.00896 0.03201 0.01033 0.00068 0.00055 0.00035 0.00000 0.00310 0.00341 0.00306 0.00253 0.00246 0.00258 0.00131 C9 0.31766 0.31617 0.13768 1.00000 0.03734 0.05935 0.02862 -0.00188 -0.00609 -0.00771 0.04145 0.01165 0.00077 0.00063 0.00039 0.00000 0.00379 0.00434 0.00341 0.00296 0.00284 0.00315 0.00158 H9 0.29355 0.32621 0.08871 1.00000 0.04974 0.00000 0.00000 C10 0.39652 0.22635 0.15641 1.00000 0.04269 0.05277 0.03779 -0.01337 -0.00550 0.00544 0.04465 0.01229 0.00082 0.00064 0.00041 0.00000 0.00409 0.00436 0.00366 0.00332 0.00314 0.00329 0.00171 H10 0.43083 0.17496 0.11949 1.00000 0.05358 0.00000 0.00000 C11 0.42630 0.21031 0.22896 1.00000 0.03659 0.04358 0.03867 -0.00754 -0.00535 0.00670 0.03996 0.01163 0.00077 0.00060 0.00039 0.00000 0.00372 0.00395 0.00356 0.00296 0.00295 0.00302 0.00157 H11 0.47875 0.14795 0.24291 1.00000 0.04795 0.00000 0.00000 C12 0.37672 0.28852 0.28001 1.00000 0.02557 0.03769 0.02930 0.00401 -0.00467 -0.00863 0.03061 0.01024 0.00067 0.00053 0.00035 0.00000 0.00311 0.00336 0.00295 0.00243 0.00246 0.00253 0.00129 C13 0.40213 0.28318 0.36006 1.00000 0.02464 0.03399 0.03229 0.00358 -0.00665 -0.00363 0.03008 0.01022 0.00067 0.00051 0.00036 0.00000 0.00303 0.00328 0.00306 0.00247 0.00249 0.00248 0.00129 C14 0.46643 0.19724 0.39358 1.00000 0.02775 0.03298 0.03471 0.00027 -0.00157 0.00466 0.03249 0.01108 0.00068 0.00053 0.00037 0.00000 0.00322 0.00337 0.00326 0.00266 0.00262 0.00259 0.00138 H14 0.50182 0.13608 0.36563 1.00000 0.03899 0.00000 0.00000 C15 0.47821 0.20184 0.46791 1.00000 0.03340 0.03114 0.03843 0.00732 -0.00786 0.00086 0.03437 0.01103 0.00072 0.00053 0.00038 0.00000 0.00346 0.00330 0.00350 0.00275 0.00282 0.00268 0.00143 H15 0.52161 0.14341 0.49217 1.00000 0.04125 0.00000 0.00000 C16 0.42589 0.29332 0.50829 1.00000 0.02950 0.03692 0.02469 0.00550 -0.00658 -0.00108 0.03028 0.01049 0.00067 0.00051 0.00035 0.00000 0.00324 0.00338 0.00305 0.00250 0.00249 0.00260 0.00133 H16 0.43283 0.29769 0.55996 1.00000 0.03634 0.00000 0.00000 C17 0.36482 0.37569 0.47116 1.00000 0.01965 0.02849 0.02719 0.00488 -0.00467 -0.00531 0.02494 0.00954 0.00061 0.00048 0.00033 0.00000 0.00279 0.00292 0.00288 0.00226 0.00229 0.00222 0.00118 C18 0.30049 0.47759 0.50541 1.00000 0.01867 0.03227 0.02452 0.00807 -0.00265 -0.00298 0.02535 0.00987 0.00061 0.00048 0.00033 0.00000 0.00276 0.00308 0.00282 0.00236 0.00222 0.00226 0.00120 C19 0.09191 0.68160 0.44637 1.00000 0.02359 0.03605 0.02627 0.00573 -0.00013 0.00054 0.02929 0.01061 0.00065 0.00051 0.00034 0.00000 0.00300 0.00332 0.00294 0.00244 0.00235 0.00240 0.00129 C20 -0.00449 0.77885 0.46829 1.00000 0.02367 0.03291 0.03430 0.01119 0.00121 0.00030 0.03126 0.01118 0.00067 0.00051 0.00036 0.00000 0.00302 0.00330 0.00309 0.00249 0.00245 0.00240 0.00133 C21 -0.03065 0.81580 0.54022 1.00000 0.03784 0.03422 0.03486 0.01059 0.00386 0.00845 0.03740 0.01241 0.00075 0.00054 0.00038 0.00000 0.00367 0.00357 0.00331 0.00275 0.00282 0.00277 0.00153 H21 0.01289 0.77993 0.57879 1.00000 0.04488 0.00000 0.00000 C22 -0.12201 0.90660 0.55544 1.00000 0.04015 0.03381 0.04780 -0.00033 0.01264 0.00200 0.04295 0.01321 0.00079 0.00056 0.00044 0.00000 0.00393 0.00368 0.00397 0.00308 0.00309 0.00292 0.00166 H22 -0.14122 0.93442 0.60449 1.00000 0.05154 0.00000 0.00000 C23 -0.18399 0.95535 0.49819 1.00000 0.02729 0.02850 0.06677 0.00678 0.00300 0.00932 0.04265 0.01300 0.00074 0.00055 0.00045 0.00000 0.00340 0.00353 0.00452 0.00311 0.00315 0.00267 0.00166 H23 -0.24874 1.01652 0.50746 1.00000 0.05118 0.00000 0.00000 C24 -0.15190 0.91532 0.42824 1.00000 0.02389 0.03576 0.05576 0.01582 -0.00090 0.00290 0.03961 0.01259 0.00070 0.00055 0.00044 0.00000 0.00323 0.00364 0.00390 0.00300 0.00294 0.00263 0.00155 H24 -0.19361 0.95088 0.38896 1.00000 0.04753 0.00000 0.00000 N1 0.10950 0.87859 0.22791 1.00000 0.02453 0.04405 0.04023 0.01592 -0.00700 -0.00023 0.03648 0.00963 0.00058 0.00046 0.00032 0.00000 0.00262 0.00294 0.00304 0.00248 0.00218 0.00222 0.00125 N2 0.38939 0.69910 0.13795 1.00000 0.03174 0.05847 0.04606 0.02579 0.00467 -0.00169 0.04720 0.01116 0.00063 0.00054 0.00034 0.00000 0.00306 0.00403 0.00367 0.00309 0.00253 0.00268 0.00162 H2A 0.41900 0.63189 0.13860 1.00000 0.05664 0.00000 0.00000 H2B 0.44688 0.74508 0.11289 1.00000 0.05664 0.00000 0.00000 N3 0.16345 0.67122 0.21363 1.00000 0.02486 0.04200 0.02508 0.00776 -0.00708 -0.00429 0.03037 0.00854 0.00055 0.00044 0.00028 0.00000 0.00246 0.00280 0.00254 0.00217 0.00195 0.00212 0.00110 N4 0.21996 0.56716 0.22596 1.00000 0.02742 0.03846 0.02215 0.00537 -0.00363 0.00344 0.02974 0.00884 0.00055 0.00043 0.00028 0.00000 0.00265 0.00276 0.00239 0.00204 0.00198 0.00216 0.00109 N5 0.13799 0.51466 0.11806 1.00000 0.05622 0.04150 0.03823 0.00819 -0.02549 -0.01248 0.04309 0.00932 0.00069 0.00050 0.00033 0.00000 0.00385 0.00347 0.00328 0.00267 0.00286 0.00287 0.00148 H5A 0.10217 0.57854 0.10834 1.00000 0.05171 0.00000 0.00000 H5B 0.13068 0.46266 0.08803 1.00000 0.05171 0.00000 0.00000 N6 0.30288 0.37687 0.26228 1.00000 0.01958 0.03872 0.02322 0.00309 -0.00267 -0.00422 0.02722 0.00813 0.00052 0.00042 0.00027 0.00000 0.00239 0.00274 0.00239 0.00202 0.00190 0.00202 0.00104 N7 0.35254 0.37100 0.39806 1.00000 0.01795 0.02888 0.02578 0.00522 -0.00620 -0.00216 0.02399 0.00784 0.00050 0.00039 0.00027 0.00000 0.00228 0.00249 0.00237 0.00191 0.00189 0.00187 0.00099 N8 0.33434 0.50634 0.57112 1.00000 0.02587 0.03313 0.02924 0.00252 -0.00966 0.00132 0.02903 0.00825 0.00054 0.00042 0.00028 0.00000 0.00263 0.00291 0.00272 0.00219 0.00212 0.00217 0.00113 H8A 0.29634 0.56621 0.59126 1.00000 0.03484 0.00000 0.00000 H8B 0.39453 0.46531 0.59407 1.00000 0.03484 0.00000 0.00000 N9 0.21393 0.53113 0.46686 1.00000 0.02474 0.03325 0.02295 0.00430 -0.00324 0.00359 0.02737 0.00845 0.00054 0.00041 0.00027 0.00000 0.00254 0.00274 0.00236 0.00202 0.00190 0.00203 0.00106 N10 0.14080 0.62356 0.49855 1.00000 0.02328 0.03387 0.02257 0.00469 -0.00030 0.00590 0.02739 0.00858 0.00053 0.00041 0.00027 0.00000 0.00252 0.00281 0.00246 0.00208 0.00195 0.00205 0.00110 N12 -0.06313 0.82700 0.41184 1.00000 0.02316 0.03684 0.03857 0.01395 0.00073 0.00345 0.03400 0.00963 0.00056 0.00044 0.00031 0.00000 0.00262 0.00293 0.00273 0.00222 0.00210 0.00211 0.00117 O1 0.11557 0.65978 0.37551 1.00000 0.02988 0.04282 0.02106 0.00906 -0.00206 0.00673 0.03206 0.00744 0.00046 0.00036 0.00023 0.00000 0.00222 0.00248 0.00201 0.00178 0.00167 0.00183 0.00096 O2 -0.19523 0.82367 0.25540 1.00000 0.02986 0.05880 0.05065 0.02298 -0.01399 -0.00137 0.04613 0.00903 0.00052 0.00045 0.00030 0.00000 0.00243 0.00330 0.00303 0.00275 0.00219 0.00229 0.00129 O3 -0.13316 0.61394 0.30727 1.00000 0.02137 0.05475 0.08861 0.03717 -0.01140 -0.00749 0.05515 0.00998 0.00052 0.00045 0.00035 0.00000 0.00236 0.00317 0.00427 0.00291 0.00249 0.00217 0.00150 O4 0.01528 0.43660 0.36167 1.00000 0.02568 0.04349 0.02250 0.00541 -0.00133 -0.00277 0.03092 0.00724 0.00046 0.00036 0.00023 0.00000 0.00212 0.00271 0.00220 0.00194 0.00173 0.00184 0.00097 O5 0.45383 0.59140 0.32959 1.00000 0.03931 0.02816 0.03811 0.00622 -0.01727 -0.00475 0.03398 0.00724 0.00052 0.00036 0.00026 0.00000 0.00248 0.00233 0.00260 0.00199 0.00199 0.00191 0.00101 Mn1 -0.00389 0.75092 0.29981 1.00000 0.02175 0.04150 0.03260 0.01577 -0.00289 0.00180 0.03260 0.00175 0.00010 0.00008 0.00006 0.00000 0.00048 0.00060 0.00055 0.00044 0.00038 0.00040 0.00028 Mn2 0.23834 0.50872 0.34495 1.00000 0.02214 0.03370 0.02191 0.00517 -0.00450 0.00155 0.02607 0.00154 0.00010 0.00008 0.00005 0.00000 0.00047 0.00054 0.00047 0.00038 0.00035 0.00037 0.00025 H2WA -0.20085 0.82082 0.20973 1.00000 0.03910 0.08838 0.00524 0.00561 0.00120 0.00000 0.00000 H2WB -0.27910 0.83641 0.27918 1.00000 0.03910 0.10184 0.00320 0.00564 0.00217 0.00000 0.00000 H3WA -0.10294 0.55598 0.32444 1.00000 0.03910 0.09187 0.00483 0.00240 0.00345 0.00000 0.00000 H3WB -0.21996 0.62637 0.32945 1.00000 0.03910 0.09153 0.00294 0.00342 0.00333 0.00000 0.00000 H4WA -0.00038 0.39434 0.33093 1.00000 0.03910 0.03823 0.00596 0.00415 0.00216 0.00000 0.00000 H4WB -0.01752 0.41717 0.40468 1.00000 0.03910 0.07044 0.00574 0.00468 0.00131 0.00000 0.00000 H5WA 0.50674 0.57773 0.28884 1.00000 0.03910 0.07605 0.00496 0.00391 0.00212 0.00000 0.00000 H5WB 0.43442 0.65706 0.33043 1.00000 0.03910 0.07936 0.00504 0.00157 0.00331 0.00000 0.00000 O11 0.30804 0.85238 0.38435 1.00000 0.06480 0.13175 0.08238 0.00456 0.00786 -0.05342 0.09317 0.01191 0.00078 0.00070 0.00042 0.00000 0.00428 0.00684 0.00486 0.00430 0.00344 0.00438 0.00245 O12 0.48229 0.80616 0.28375 1.00000 0.11723 0.03277 0.16245 -0.02244 0.04283 0.00752 0.11147 0.01552 0.00097 0.00051 0.00055 0.00000 0.00649 0.00348 0.00770 0.00403 0.00526 0.00365 0.00302 O13 0.37208 0.97482 0.29143 1.00000 0.12989 0.03638 0.08694 0.00213 -0.07329 0.01104 0.07900 0.00981 0.00087 0.00045 0.00038 0.00000 0.00605 0.00317 0.00469 0.00295 0.00443 0.00336 0.00218 O14 0.53764 0.92337 0.36927 1.00000 0.05791 0.09645 0.11038 0.06029 -0.05784 -0.04726 0.08268 0.01033 0.00068 0.00056 0.00041 0.00000 0.00374 0.00500 0.00526 0.00401 0.00373 0.00357 0.00231 Cl11 0.42473 0.88997 0.33217 1.00000 0.03064 0.03498 0.04448 0.00914 -0.00884 0.00319 0.03681 0.00284 0.00017 0.00013 0.00010 0.00000 0.00082 0.00088 0.00096 0.00072 0.00068 0.00065 0.00040 O21 0.70686 0.68365 0.07235 1.00000 0.04835 0.10048 0.23066 0.01993 -0.00789 -0.01097 0.12825 0.01687 0.00083 0.00074 0.00068 0.00000 0.00402 0.00656 0.01134 0.00642 0.00478 0.00388 0.00360 O22 0.92332 0.62451 0.00613 1.00000 0.14648 0.06718 0.07500 -0.03627 -0.05444 0.04820 0.09390 0.01181 0.00098 0.00056 0.00040 0.00000 0.00657 0.00432 0.00464 0.00360 0.00447 0.00456 0.00259 O23 0.84359 0.79934 -0.00046 1.00000 0.15347 0.06419 0.05942 0.01503 -0.02069 0.02223 0.09354 0.01372 0.00102 0.00056 0.00038 0.00000 0.00731 0.00422 0.00426 0.00332 0.00431 0.00436 0.00247 O24 0.92418 0.72813 0.10516 1.00000 0.11814 0.05470 0.08943 -0.02030 -0.07519 0.01820 0.08162 0.00959 0.00087 0.00050 0.00040 0.00000 0.00555 0.00387 0.00476 0.00336 0.00451 0.00370 0.00225 Cl21 0.84912 0.71063 0.04669 1.00000 0.04251 0.03894 0.03598 -0.00134 -0.01687 0.00203 0.03816 0.00270 0.00019 0.00014 0.00009 0.00000 0.00093 0.00093 0.00090 0.00071 0.00072 0.00072 0.00040 O31 -0.02213 1.26969 0.27079 1.00000 0.03560 0.08360 0.09134 -0.04007 -0.00871 -0.01110 0.06926 0.00885 0.00060 0.00054 0.00038 0.00000 0.00285 0.00456 0.00472 0.00375 0.00287 0.00280 0.00184 O32 -0.26743 1.33482 0.30389 1.00000 0.04213 0.06108 0.08489 -0.02669 -0.00176 -0.00971 0.06284 0.00901 0.00061 0.00049 0.00037 0.00000 0.00306 0.00362 0.00437 0.00320 0.00289 0.00263 0.00162 O33 -0.19612 1.23951 0.19520 1.00000 0.09633 0.18790 0.11853 -0.09329 -0.05910 0.03956 0.12999 0.01304 0.00098 0.00091 0.00054 0.00000 0.00615 0.00933 0.00578 0.00551 0.00523 0.00604 0.00346 O34 -0.21037 1.15158 0.29566 1.00000 0.07185 0.06139 0.24770 -0.01384 0.03402 -0.00933 0.13310 0.01720 0.00091 0.00064 0.00071 0.00000 0.00515 0.00430 0.01017 0.00552 0.00623 0.00377 0.00357 Cl33 -0.17355 1.25735 0.26523 1.00000 0.03403 0.09196 0.05265 -0.02238 -0.00830 -0.00982 0.05872 0.00321 0.00021 0.00020 0.00012 0.00000 0.00098 0.00169 0.00121 0.00113 0.00084 0.00099 0.00059 C41 0.79720 0.01898 0.10650 1.00000 0.19860 0.08442 0.25923 -0.09677 -0.14471 0.00821 0.16772 0.01798 0.00210 0.00114 0.00118 0.00000 0.01333 0.00934 0.01924 0.01068 0.01347 0.00795 0.00718 H41A 0.82189 0.07369 0.06805 1.00000 0.25158 0.00000 0.00000 H41B 0.87326 -0.03914 0.09980 1.00000 0.25158 0.00000 0.00000 H41C 0.79224 0.04884 0.15628 1.00000 0.25158 0.00000 0.00000 N41 0.66028 -0.01882 0.09990 1.00000 0.11784 0.10687 0.06009 -0.01615 -0.02729 0.05113 0.09577 0.01878 0.00126 0.00093 0.00052 0.00000 0.00741 0.00729 0.00557 0.00476 0.00525 0.00558 0.00292 O41 0.59317 0.03285 0.05741 1.00000 0.12327 0.15319 0.04463 0.00123 -0.01537 0.08145 0.11085 0.01649 0.00098 0.00077 0.00038 0.00000 0.00641 0.00766 0.00387 0.00416 0.00392 0.00592 0.00328 O42 0.62252 -0.10408 0.13553 1.00000 0.11432 0.16039 0.09858 0.04352 0.00024 0.04013 0.12938 0.02057 0.00110 0.00095 0.00054 0.00000 0.00705 0.00894 0.00670 0.00623 0.00538 0.00603 0.00362 O71_a 0.68183 0.55974 0.22739 0.50000 0.03235 0.11700 0.05683 -0.00830 -0.01394 -0.00191 0.06796 0.01987 0.00125 0.00123 0.00069 0.00000 0.00587 0.01121 0.00731 0.00715 0.00547 0.00653 0.00361 H71A_a 0.68634 0.49350 0.22581 0.50000 0.10194 0.27939 0.01259 0.00200 0.00969 0.00000 0.00000 H71B_a 0.70004 0.58223 0.18302 0.50000 0.10194 0.32759 0.02650 0.01220 0.00371 0.00000 0.00000 C51_a 0.72275 0.34358 0.04025 0.50000 0.06167 0.08933 0.05714 -0.02584 0.01876 0.00670 0.07252 0.03559 0.00211 0.00175 0.00110 0.00000 0.01156 0.01356 0.01105 0.00914 0.00840 0.00825 0.00514 H51A_a 0.71991 0.30732 0.08900 0.50000 0.10878 0.00000 0.00000 H51B_a 0.82111 0.36942 0.02399 0.50000 0.10878 0.00000 0.00000 H51C_a 0.70101 0.29435 0.00334 0.50000 0.10878 0.00000 0.00000 N51_a 0.60913 0.43542 0.04709 0.50000 0.04959 0.05339 0.05443 -0.01027 0.01373 -0.01725 0.05410 0.02247 0.00121 0.00101 0.00078 0.00000 0.00777 0.00800 0.00655 0.00616 0.00637 0.00569 0.00329 O51_a 0.60970 0.45541 -0.02011 0.50000 0.33166 0.11004 0.08775 0.04155 -0.11788 -0.08559 0.16483 0.02904 0.00114 0.00131 0.00078 0.00000 0.03045 0.01481 0.00798 0.01010 0.01465 0.01409 0.00938 O52_a 0.56162 0.47255 0.10814 0.50000 0.05672 0.04899 0.07838 -0.01890 -0.01849 0.01466 0.06096 0.01924 0.00130 0.00092 0.00074 0.00000 0.00702 0.00671 0.00724 0.00588 0.00595 0.00530 0.00302 C61_b 0.71633 0.41764 0.07895 0.50000 0.03614 0.06036 0.04414 -0.00276 -0.00444 -0.00913 0.04679 0.02550 0.00171 0.00138 0.00088 0.00000 0.00787 0.01020 0.00771 0.00628 0.00586 0.00679 0.00339 H61A_b 0.66378 0.35271 0.08795 0.50000 0.07019 0.00000 0.00000 H61B_b 0.82106 0.39990 0.06081 0.50000 0.07019 0.00000 0.00000 H61C_b 0.67431 0.46158 0.04126 0.50000 0.07019 0.00000 0.00000 N61_b 0.70129 0.47512 0.14843 0.50000 0.03322 0.03192 0.04117 0.00130 -0.00207 -0.00425 0.03580 0.01873 0.00125 0.00088 0.00065 0.00000 0.00515 0.00600 0.00619 0.00464 0.00449 0.00457 0.00237 O61_b 0.57852 0.49877 0.18075 0.50000 0.03829 0.04689 0.03859 -0.00128 0.00259 -0.00112 0.04227 0.01673 0.00107 0.00081 0.00055 0.00000 0.00463 0.00595 0.00550 0.00445 0.00408 0.00440 0.00227 O62_b 0.81382 0.49924 0.16929 0.50000 0.04201 0.05858 0.04792 0.00004 -0.01351 -0.00844 0.04859 0.01664 0.00114 0.00089 0.00058 0.00000 0.00505 0.00689 0.00611 0.00503 0.00462 0.00493 0.00252 Final Structure Factor Calculation for 04src1116 in P-1 Total number of l.s. parameters = 664 Maximum vector length = 511 Memory required = 7451 / 25039 wR2 = 0.2472 before cycle 21 for 9493 data and 0 / 664 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 0.0413 0.0100 DELU N12 O3 -0.2821 0.0800 SIMU U11 N51_a O51_a Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 2. 10. 13. 0. 0. 0. 0. 205. 402. 0. 0. rms sigma 0.010 0.020 0.041 0.000 0.000 0.000 0.000 0.010 0.062 0.000 0.000 rms deviation 0.017 0.009 0.040 0.000 0.000 0.000 0.000 0.007 0.034 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.022 for 632 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0951 * P )^2 + 12.91 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0943 for 5809 Fo > 4sig(Fo) and 0.1575 for all 9493 data wR2 = 0.2472, GooF = S = 1.047, Restrained GooF = 1.022 for all data Occupancy sum of asymmetric unit = 65.50 for non-hydrogen and 35.00 for hydrogen atoms Principal mean square atomic displacements U 0.0682 0.0346 0.0264 C1 0.0860 0.0388 0.0301 C2 0.0798 0.0341 0.0272 C3 0.0649 0.0381 0.0227 C4 0.0574 0.0268 0.0248 C5 0.0594 0.0262 0.0175 C6 0.0498 0.0221 0.0208 C7 0.0458 0.0277 0.0226 C8 0.0601 0.0361 0.0281 C9 0.0617 0.0425 0.0297 C10 0.0518 0.0387 0.0294 C11 0.0414 0.0284 0.0220 C12 0.0377 0.0290 0.0236 C13 0.0405 0.0334 0.0235 C14 0.0439 0.0350 0.0243 C15 0.0397 0.0300 0.0212 C16 0.0337 0.0232 0.0180 C17 0.0381 0.0203 0.0177 C18 0.0412 0.0256 0.0211 C19 0.0489 0.0244 0.0205 C20 0.0607 0.0283 0.0231 C21 0.0685 0.0345 0.0258 C22 0.0752 0.0353 0.0175 C23 0.0689 0.0277 0.0221 C24 0.0598 0.0280 0.0216 N1 0.0842 0.0362 0.0211 N2 0.0457 0.0251 0.0203 N3 0.0435 0.0259 0.0198 N4 0.0693 0.0363 0.0236 N5 0.0397 0.0231 0.0189 N6 0.0334 0.0221 0.0165 N7 0.0351 0.0322 0.0198 N8 0.0385 0.0235 0.0202 N9 0.0418 0.0207 0.0196 N10 0.0569 0.0234 0.0216 N12 0.0527 0.0263 0.0172 O1 0.0796 0.0369 0.0219 O2 0.1148 0.0305 0.0202 O3 0.0454 0.0273 0.0201 O4 0.0498 0.0289 0.0232 O5 0.0562 0.0224 0.0192 Mn1 0.0372 0.0228 0.0181 Mn2 0.1545 0.0921 0.0330 O11 0.2212 0.0877 0.0256 O12 may be split into 0.4898 0.8054 0.2925 and 0.4748 0.8069 0.2750 0.1623 0.0484 0.0264 O13 0.1838 0.0420 0.0222 O14 0.0513 0.0360 0.0231 Cl11 0.2400 0.0977 0.0471 O21 0.1905 0.0565 0.0347 O22 0.1651 0.0762 0.0393 O23 0.1647 0.0483 0.0319 O24 0.0504 0.0382 0.0259 Cl21 0.1266 0.0508 0.0304 O31 0.1038 0.0460 0.0387 O32 0.2664 0.0799 0.0437 O33 may be split into -0.1875 1.2533 0.1892 and -0.2048 1.2258 0.2012 0.2776 0.0634 0.0583 O34 may be split into -0.2087 1.1503 0.3083 and -0.2120 1.1529 0.2830 0.1013 0.0445 0.0303 Cl33 0.3534 0.1287 0.0211 C41 may be split into 0.7795 0.0126 0.1163 and 0.8149 0.0253 0.0967 0.1751 0.0577 0.0545 N41 0.2373 0.0558 0.0395 O41 may be split into 0.6059 0.0459 0.0586 and 0.5804 0.0198 0.0562 0.2243 0.0931 0.0708 O42 0.1179 0.0569 0.0291 O71_a 0.1034 0.0876 0.0265 C51_a 0.0860 0.0450 0.0313 N51_a 0.3662 0.0858 0.0426 O51_a may be split into 0.6383 0.4502 -0.0235 and 0.5811 0.4606 -0.0167 0.0913 0.0572 0.0344 O52_a 0.0619 0.0442 0.0342 C61_b 0.0436 0.0345 0.0292 N61_b 0.0494 0.0466 0.0309 O61_b 0.0602 0.0500 0.0356 O62_b Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.007 0.014 0.021 0.028 0.037 0.049 0.062 0.083 0.121 1.000 Number in group 998. 1015. 957. 840. 949. 1006. 878. 974. 923. 953. GooF 1.095 1.100 1.092 1.018 1.006 1.056 0.988 0.980 1.099 1.015 K 29.934 4.618 1.971 1.537 1.213 1.130 1.104 1.037 1.031 0.995 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.32 1.65 inf Number in group 969. 936. 964. 935. 961. 933. 942. 956. 945. 952. GooF 0.914 0.912 0.900 0.859 0.909 0.917 0.942 1.019 1.160 1.675 K 1.281 1.255 1.193 1.091 1.073 1.201 1.051 1.042 1.019 0.999 R1 0.404 0.353 0.288 0.212 0.177 0.159 0.109 0.094 0.077 0.079 Recommended weighting scheme: WGHT 0.0950 12.9201 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 7 3 934.26 24.10 9.95 0.016 1.57 -2 6 2 1322.32 161.87 7.82 0.040 1.81 -1 5 3 367.12 5.79 6.59 0.008 2.21 0 5 3 748.48 129.81 6.39 0.036 2.35 0 3 2 2339.35 179.04 6.31 0.042 3.85 1 6 1 547.00 104.88 6.28 0.032 2.09 0 0 3 761.17 2189.20 6.08 0.148 5.95 -4 3 2 233.58 2.50 6.00 0.005 1.85 2 1 1 2661.43 1196.60 5.52 0.110 4.39 -1 2 1 667.93 215.96 5.50 0.047 4.77 0 6 2 202.08 6.92 5.28 0.008 2.07 0 0 4 184.89 11.47 5.27 0.011 4.46 2 8 3 420.63 68.42 5.27 0.026 1.50 3 2 0 1788.44 746.99 5.25 0.087 2.79 0 5 1 226.99 20.09 5.10 0.014 2.52 1 4 0 1618.37 815.12 4.97 0.090 3.05 -4 -3 2 4663.83 2672.74 4.97 0.164 1.93 2 10 2 214.82 0.81 4.94 0.003 1.24 0 5 5 1030.89 430.50 4.90 0.066 2.09 -2 -3 4 139.01 4.26 4.78 0.007 2.45 3 4 1 726.19 270.93 4.77 0.052 2.28 -2 -1 2 789.10 327.69 4.75 0.057 3.69 1 2 2 2501.80 1392.59 4.72 0.118 4.83 -1 4 1 966.31 440.03 4.72 0.066 2.88 2 6 1 1633.69 770.25 4.66 0.088 1.97 -2 9 3 280.14 29.68 4.53 0.017 1.28 -2 1 2 501.30 1147.22 4.51 0.107 3.60 7 -1 3 284.07 11.92 4.44 0.011 1.29 2 9 2 206.49 0.61 4.43 0.002 1.37 0 7 2 721.84 310.08 4.36 0.056 1.78 -7 -2 1 340.68 73.42 4.18 0.027 1.27 4 6 0 549.57 214.65 4.17 0.046 1.59 -1 7 2 206.64 30.42 4.13 0.017 1.72 -6 2 4 1381.16 760.15 4.05 0.087 1.32 0 0 7 129.34 0.93 4.01 0.003 2.55 -1 3 2 614.28 153.87 4.00 0.039 3.39 5 -10 7 740.92 1634.87 4.00 0.128 0.96 -3 -4 2 100.88 0.71 3.93 0.003 2.12 0 11 3 262.99 27.06 3.90 0.016 1.14 -6 0 8 423.80 148.20 3.86 0.039 1.17 -1 1 1 2069.82 1226.89 3.85 0.111 6.40 3 0 9 415.45 170.46 3.81 0.041 1.79 3 10 1 191.55 1.26 3.79 0.004 1.20 2 0 3 1649.23 993.96 3.76 0.100 3.92 1 6 4 2732.50 1733.68 3.74 0.132 1.93 2 1 5 193.03 49.34 3.73 0.022 3.00 3 5 7 233.74 65.45 3.68 0.026 1.68 -3 6 12 198.11 17.46 3.66 0.013 1.08 4 1 1 255.03 66.40 3.65 0.026 2.28 3 7 0 250.10 67.50 3.62 0.026 1.60 Bond lengths and angles C1 - Distance Angles N1 1.3331 (0.0091) C2 1.3677 (0.0101) 122.42 (0.74) H1 0.9500 118.79 118.79 C1 - N1 C2 C2 - Distance Angles C3 1.3637 (0.0115) C1 1.3677 (0.0101) 119.44 (0.77) H2 0.9500 120.28 120.28 C2 - C3 C1 C3 - Distance Angles C2 1.3637 (0.0115) C4 1.3773 (0.0108) 118.78 (0.69) H3 0.9500 120.61 120.61 C3 - C2 C4 C4 - Distance Angles C3 1.3773 (0.0108) C5 1.3805 (0.0091) 118.52 (0.74) H4 0.9500 120.74 120.74 C4 - C3 C5 C5 - Distance Angles N1 1.3251 (0.0090) C4 1.3805 (0.0091) 122.57 (0.69) C6 1.4795 (0.0100) 115.57 (0.57) 121.84 (0.68) C5 - N1 C4 C6 - Distance Angles N3 1.2975 (0.0081) N2 1.3308 (0.0086) 125.69 (0.67) C5 1.4795 (0.0100) 115.98 (0.58) 118.33 (0.60) C6 - N3 N2 C7 - Distance Angles N4 1.2997 (0.0085) N5 1.3239 (0.0079) 125.39 (0.64) C8 1.4850 (0.0095) 113.80 (0.53) 120.65 (0.62) C7 - N4 N5 C8 - Distance Angles N6 1.3472 (0.0078) C9 1.3829 (0.0100) 121.56 (0.63) C7 1.4850 (0.0095) 113.78 (0.57) 124.53 (0.60) C8 - N6 C9 C9 - Distance Angles C10 1.3759 (0.0107) C8 1.3829 (0.0100) 118.45 (0.65) H9 0.9500 120.77 120.77 C9 - C10 C8 C10 - Distance Angles C9 1.3759 (0.0107) C11 1.3895 (0.0100) 120.44 (0.69) H10 0.9500 119.78 119.78 C10 - C9 C11 C11 - Distance Angles C12 1.3809 (0.0097) C10 1.3895 (0.0100) 117.43 (0.66) H11 0.9500 121.29 121.29 C11 - C12 C10 C12 - Distance Angles N6 1.3323 (0.0082) C11 1.3809 (0.0097) 122.78 (0.60) C13 1.5017 (0.0087) 113.62 (0.57) 123.59 (0.60) C12 - N6 C11 C13 - Distance Angles N7 1.3430 (0.0082) C14 1.3797 (0.0087) 121.88 (0.58) C12 1.5017 (0.0087) 113.25 (0.53) 124.85 (0.61) C13 - N7 C14 C14 - Distance Angles C15 1.3688 (0.0093) C13 1.3797 (0.0087) 118.68 (0.63) H14 0.9500 120.66 120.66 C14 - C15 C13 C15 - Distance Angles C14 1.3688 (0.0093) C16 1.4072 (0.0094) 119.85 (0.59) H15 0.9500 120.07 120.07 C15 - C14 C16 C16 - Distance Angles C17 1.3662 (0.0083) C15 1.4072 (0.0094) 118.17 (0.58) H16 0.9500 120.92 120.92 C16 - C17 C15 C17 - Distance Angles N7 1.3478 (0.0075) C16 1.3662 (0.0083) 122.00 (0.58) C18 1.4967 (0.0088) 112.50 (0.49) 125.47 (0.55) C17 - N7 C16 C18 - Distance Angles N9 1.2897 (0.0073) N8 1.3422 (0.0079) 125.44 (0.59) C17 1.4967 (0.0088) 114.51 (0.53) 120.05 (0.50) C18 - N9 N8 C19 - Distance Angles O1 1.2995 (0.0074) N10 1.3000 (0.0075) 124.84 (0.58) C20 1.4979 (0.0090) 116.30 (0.52) 118.81 (0.56) C19 - O1 N10 C20 - Distance Angles N12 1.3436 (0.0080) C21 1.3746 (0.0097) 122.80 (0.60) C19 1.4979 (0.0090) 114.45 (0.58) 122.75 (0.56) C20 - N12 C21 C21 - Distance Angles C20 1.3746 (0.0097) C22 1.3898 (0.0094) 118.75 (0.64) H21 0.9500 120.63 120.62 C21 - C20 C22 C22 - Distance Angles C23 1.3738 (0.0105) C21 1.3898 (0.0094) 118.73 (0.71) H22 0.9500 120.64 120.64 C22 - C23 C21 C23 - Distance Angles C24 1.3576 (0.0108) C22 1.3738 (0.0105) 119.41 (0.64) H23 0.9500 120.29 120.29 C23 - C24 C22 C24 - Distance Angles N12 1.3553 (0.0087) C23 1.3576 (0.0108) 123.05 (0.64) H24 0.9500 118.47 118.47 C24 - N12 C23 N1 - Distance Angles C5 1.3251 (0.0090) C1 1.3331 (0.0091) 118.21 (0.59) Mn1 2.2524 (0.0055) 115.16 (0.47) 125.58 (0.47) N1 - C5 C1 N2 - Distance Angles C6 1.3308 (0.0086) H2A 0.8800 120.00 H2B 0.8800 120.00 120.00 N2 - C6 H2A N3 - Distance Angles C6 1.2975 (0.0081) N4 1.4143 (0.0074) 114.44 (0.52) Mn1 2.2225 (0.0055) 116.09 (0.48) 120.67 (0.36) N3 - C6 N4 N4 - Distance Angles C7 1.2997 (0.0085) N3 1.4143 (0.0074) 117.20 (0.50) Mn2 2.2843 (0.0049) 117.06 (0.42) 119.88 (0.37) N4 - C7 N3 N5 - Distance Angles C7 1.3239 (0.0079) H5A 0.8800 120.00 H5B 0.8800 120.00 120.00 N5 - C7 H5A N6 - Distance Angles C12 1.3323 (0.0082) C8 1.3472 (0.0078) 119.30 (0.56) Mn2 2.2640 (0.0054) 121.77 (0.41) 118.78 (0.43) N6 - C12 C8 N7 - Distance Angles C13 1.3430 (0.0082) C17 1.3478 (0.0075) 119.41 (0.50) Mn2 2.2533 (0.0047) 121.99 (0.38) 118.53 (0.39) N7 - C13 C17 N8 - Distance Angles C18 1.3422 (0.0079) H8A 0.8800 120.00 H8B 0.8800 120.00 120.00 N8 - C18 H8A N9 - Distance Angles C18 1.2897 (0.0073) N10 1.4046 (0.0071) 117.43 (0.50) Mn2 2.2043 (0.0050) 119.69 (0.42) 119.82 (0.34) N9 - C18 N10 N10 - Distance Angles C19 1.3000 (0.0075) N9 1.4046 (0.0071) 109.27 (0.49) N10 - C19 N12 - Distance Angles C20 1.3436 (0.0080) C24 1.3553 (0.0086) 117.24 (0.61) Mn1 2.2417 (0.0060) 115.92 (0.43) 126.84 (0.46) N12 - C20 C24 O1 - Distance Angles C19 1.2995 (0.0074) Mn1 2.1562 (0.0040) 119.42 (0.37) Mn2 2.2012 (0.0045) 116.17 (0.36) 122.93 (0.20) O1 - C19 Mn1 O2 - Distance Angles Mn1 2.1902 (0.0045) H2WA 0.8376 (0.0180) 120.86 (3.17) H2WB 0.8290 (0.0179) 126.60 (3.21) 108.92 (2.84) O2 - Mn1 H2WA O3 - Distance Angles Mn1 2.1607 (0.0054) H3WA 0.8392 (0.0184) 121.52 (3.47) H3WB 0.8411 (0.0185) 112.42 (3.26) 106.60 (2.90) O3 - Mn1 H3WA O4 - Distance Angles Mn2 2.2739 (0.0044) H4WA 0.8194 (0.0183) 118.43 (3.38) H4WB 0.8244 (0.0183) 116.53 (3.25) 111.02 (3.09) O4 - Mn2 H4WA O5 - Distance Angles Mn2 2.2777 (0.0046) H5WA 0.8312 (0.0186) 112.34 (3.40) H5WB 0.8421 (0.0186) 108.90 (3.24) 107.46 (3.02) O5 - Mn2 H5WA Mn1 - Distance Angles O1 2.1562 (0.0040) O3 2.1607 (0.0054) 83.24 (0.19) O2 2.1902 (0.0045) 157.76 (0.18) 81.96 (0.20) N3 2.2225 (0.0055) 82.58 (0.17) 89.60 (0.22) 113.75 (0.20) N12 2.2417 (0.0060) 73.50 (0.18) 105.25 (0.23) 94.54 (0.21) 149.81 (0.19) N1 2.2524 (0.0055) 119.19 (0.18) 148.33 (0.23) 81.29 (0.19) 73.02 (0.21) 102.72 (0.22) Mn1 - O1 O3 O2 N3 N12 Mn2 - Distance Angles O1 2.2012 (0.0045) N9 2.2043 (0.0050) 69.80 (0.17) N7 2.2533 (0.0047) 140.23 (0.17) 70.46 (0.18) N6 2.2640 (0.0054) 149.68 (0.17) 138.28 (0.19) 69.25 (0.18) O4 2.2739 (0.0044) 86.58 (0.17) 89.47 (0.17) 94.42 (0.17) 83.27 (0.17) O5 2.2777 (0.0047) 89.71 (0.17) 89.53 (0.18) 88.62 (0.16) 99.84 (0.18) 176.27 (0.17) N4 2.2843 (0.0049) 82.90 (0.17) 152.34 (0.19) 136.51 (0.19) 69.33 (0.19) 93.40 (0.17) 85.84 (0.17) Mn2 - O1 N9 N7 N6 O4 O5 O11 - Distance Angles Cl11 1.4089 (0.0064) O11 - O12 - Distance Angles Cl11 1.4188 (0.0071) O12 - O13 - Distance Angles Cl11 1.3934 (0.0055) O13 - O14 - Distance Angles Cl11 1.4167 (0.0057) O14 - Cl11 - Distance Angles O13 1.3934 (0.0055) O11 1.4089 (0.0064) 109.57 (0.53) O14 1.4167 (0.0057) 109.01 (0.39) 110.61 (0.44) O12 1.4188 (0.0071) 110.39 (0.51) 107.85 (0.50) 109.41 (0.56) Cl11 - O13 O11 O14 O21 - Distance Angles Cl21 1.3780 (0.0079) O21 - O22 - Distance Angles Cl21 1.4106 (0.0065) O22 - O23 - Distance Angles Cl21 1.3971 (0.0066) O23 - O24 - Distance Angles Cl21 1.3830 (0.0058) O24 - Cl21 - Distance Angles O21 1.3780 (0.0079) O24 1.3830 (0.0058) 111.62 (0.64) O23 1.3971 (0.0066) 108.52 (0.56) 111.56 (0.48) O22 1.4106 (0.0065) 107.41 (0.60) 107.62 (0.41) 110.02 (0.47) Cl21 - O21 O24 O23 O31 - Distance Angles Cl33 1.4314 (0.0057) O31 - O32 - Distance Angles Cl33 1.3923 (0.0061) O32 - O33 - Distance Angles Cl33 1.3438 (0.0081) O33 - O34 - Distance Angles Cl33 1.4770 (0.0089) O34 - Cl33 - Distance Angles O33 1.3438 (0.0081) O32 1.3923 (0.0061) 115.92 (0.50) O31 1.4314 (0.0057) 113.54 (0.51) 112.06 (0.36) O34 1.4770 (0.0089) 95.84 (0.72) 110.47 (0.46) 107.51 (0.51) Cl33 - O33 O32 O31 C41 - Distance Angles N41 1.4006 (0.0185) H41A 0.9800 109.47 H41B 0.9800 109.47 109.47 H41C 0.9800 109.47 109.47 109.47 C41 - N41 H41A H41B N41 - Distance Angles O41 1.2138 (0.0106) O42 1.2832 (0.0142) 127.50 (1.30) C41 1.4006 (0.0185) 114.13 (1.42) 118.29 (1.15) N41 - O41 O42 O41 - Distance Angles N41 1.2138 (0.0106) O41 - O42 - Distance Angles N41 1.2832 (0.0142) O42 - O71_a - Distance Angles H71A_a 0.8414 (0.0201) H71B_a 0.8386 (0.0201) 106.98 (3.46) O71_a - H71A_a C51_a - Distance Angles N51_a 1.5093 (0.0220) H51A_a 0.9800 109.47 H51B_a 0.9800 109.47 109.47 H51C_a 0.9800 109.47 109.47 109.47 C51_a - N51_a H51A_a H51B_a N51_a - Distance Angles O52_a 1.2166 (0.0171) O51_a 1.2334 (0.0204) 140.19 (1.26) C51_a 1.5093 (0.0220) 120.18 (1.31) 98.92 (1.22) N51_a - O52_a O51_a O51_a - Distance Angles N51_a 1.2334 (0.0204) O51_a - O52_a - Distance Angles N51_a 1.2166 (0.0171) O52_a - C61_b - Distance Angles N61_b 1.4545 (0.0196) H61A_b 0.9800 109.47 H61B_b 0.9800 109.47 109.47 H61C_b 0.9800 109.47 109.47 109.47 C61_b - N61_b H61A_b H61B_b N61_b - Distance Angles O61_b 1.2084 (0.0141) O62_b 1.2171 (0.0145) 123.94 (1.24) C61_b 1.4545 (0.0196) 118.38 (1.17) 117.64 (1.16) H71A_a 1.4084 (0.1781) 63.02 (5.45) 65.54 (4.92) 159.44 (1.95) H71B_a 1.5133 (0.1701) 70.81 (8.46) 62.27 (9.14) 145.58 (1.42) 54.91 (1.48) N61_b - O61_b O62_b C61_b H71A_a O61_b - Distance Angles N61_b 1.2084 (0.0142) H71A_a 1.3783 (0.2117) 65.59 (2.93) O61_b - N61_b O62_b - Distance Angles N61_b 1.2171 (0.0145) H71A_a 1.4302 (0.0474) 63.68 (8.42) H71B_a 1.4343 (0.1991) 69.05 (8.73) 56.25 (4.02) O62_b - N61_b H71A_a FMAP and GRID set by program FMAP 2 3 42 GRID -1.282 -2 -2 1.282 2 2 R1 = 0.1540 for 9493 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.72 at 0.4442 0.5251 0.0095 [ 0.55 A from O51 ] Deepest hole -1.61 at 0.3552 0.5586 0.0260 [ 0.36 A from O51 ] Mean = 0.00, Rms deviation from mean = 0.13 e/A^3, Highest memory used = 6791 / 34542 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.5558 0.4749 -0.0095 1.00000 0.05 1.72 0.55 O51 1.28 N51 1.53 H61C 1.73 O51 Q2 1 0.8560 0.3743 0.1913 1.00000 0.05 1.04 1.66 O62 1.81 O33 1.97 CL33 2.08 N61 Q3 1 -0.1642 1.3233 0.2407 1.00000 0.05 0.97 0.94 CL33 1.37 O32 1.44 O33 1.60 O31 Q4 1 0.8566 0.0920 0.0393 1.00000 0.05 0.82 0.61 H41A 1.56 C41 1.98 H41B 2.17 H41C Q5 1 0.6903 0.7672 0.0362 1.00000 0.05 0.81 1.24 O21 1.53 O23 1.62 CL21 2.44 O42 Q6 1 0.7360 0.0656 0.0667 1.00000 0.05 0.78 0.81 H41A 1.12 C41 1.39 N41 1.44 O41 Q7 1 0.7766 0.6995 0.1315 1.00000 0.05 0.73 1.36 O21 1.43 O24 1.58 CL21 1.85 H71B Q8 1 0.5185 0.8020 0.3178 1.00000 0.05 0.68 0.75 O12 1.37 CL11 1.86 O14 1.95 H2WB Q9 1 -0.2231 1.2905 0.3524 1.00000 0.05 0.63 1.14 O32 1.63 CL33 2.06 O34 2.13 H8A Q10 1 0.8231 0.6151 0.0324 1.00000 0.05 0.61 0.98 O22 1.29 CL21 1.45 O21 2.31 O24 Shortest distances between peaks (including symmetry equivalents) 2 3 1.09 1 1 1.18 4 6 1.20 3 9 2.04 7 10 2.08 5 7 2.15 5 10 2.21 Time profile in seconds ----------------------- 0.04: Read and process instructions 0.00: Fit rigid groups 0.01: Interpret restraints etc. 0.00: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 1.42: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.04: Set up l.s. refinement 0.01: Generate idealized H-atoms 16.28: Structure factors and derivatives 120.40: Sum l.s. matrices 0.03: Generate and apply antibumping restraints 0.21: Apply other restraints 9.74: Solve l.s. equations 0.00: Generate HTAB table 0.15: Other dependent quantities, CIF, tables 0.22: Analysis of variance 0.06: Merge reflections for Fourier and .fcf 0.07: Fourier summations 0.03: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04src1116 finished at 11:59:22 Total CPU time: 149.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++