+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2005src1386r started at 11:41:58 on 03-Feb-2006 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2005src1386r in P2(1) CELL 0.71073 9.3707 17.5254 27.6199 90.000 91.900 90.000 ZERR 2.00 0.0026 0.0047 0.0071 0.000 0.017 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H P FE NI BR O UNIT 200 188 12 4 6 12 4 V = 4533.39 F(000) = 2292.0 Mu = 3.72 mm-1 Cell Wt = 4561.72 Rho = 1.671 MERG 2 OMIT -3.00 55.00 OMIT -2 -1 11 OMIT 1 -2 14 BASF 0.54878 SHEL 7 0.77 FLAT 0.01 P1 C11 C12 C13 C14 C15 C16 FLAT 0.01 P1 C17 C18 C19 C20 C21 C22 FLAT 0.01 P2 C23 C24 C25 C26 C27 C28 FLAT 0.01 P2 C29 C30 C31 C32 C33 C34 FLAT 0.01 P3 C35 C36 C37 C38 C39 C40 FLAT 0.01 P3 C41 C42 C43 C44 C45 C46 FLAT 0.01 P51 C61 C62 C63 C64 C65 C66 FLAT 0.01 P51 C67 C68 C69 C70 C71 C72 FLAT 0.01 P52 C73 C74 C75 C76 C77 C78 FLAT 0.01 P52 C79 C80 C81 C82 C83 C84 FLAT 0.01 P53 C85 C86 C87 C88 C89 C90 FLAT 0.01 P53 C91 C92 C93 C94 C95 C96 delu 0.005 simu 0.005 isor 0.01 C101 > O211 DFIX 1.5 0.02 C201 C202 C203 C204 DFIX 1.4 0.02 O201 C201 O201 C203 DANG 2.36896 0.02 O201 C202 O201 C204 dang 2.2508 0.02 C201 C203 DFIX 1.5 0.02 C101 C102 C103 C104 DFIX 1.4 0.02 O101 C101 O101 C103 DANG 2.36896 0.02 O101 C102 O101 C104 dang 2.2508 0.02 C101 C103 DFIX 1.5 0.02 C211 C212 C213 C214 DFIX 1.4 0.02 O211 C211 O211 C213 DANG 2.36896 0.02 O211 C212 O211 C214 dang 2.2508 0.02 C211 C213 FMAP 2 PLAN 5 SIZE 0.10 0.24 0.26 ACTA BOND $H BUMP 0.02000 WGHT 0.15920 106.65220 L.S. 10 TEMP -153.00 FVAR 0.22904 0.42417 MOLE 1 C1 1 0.553502 0.738472 0.373957 11.00000 0.04656 0.01330 = 0.03441 -0.00528 0.00870 -0.00029 C2 1 0.595657 0.688352 0.414239 11.00000 0.04421 0.00832 = 0.03724 -0.00661 0.00922 0.00000 C3 1 0.536998 0.616066 0.401583 11.00000 0.04273 0.00966 = 0.03544 -0.00747 0.01350 -0.00206 AFIX 43 H3 2 0.557081 0.570071 0.418689 11.00000 -1.20000 AFIX 0 C4 1 0.446338 0.621472 0.360878 11.00000 0.04579 0.01337 = 0.03387 -0.01219 0.01236 0.00026 AFIX 43 H4 2 0.388901 0.581658 0.347366 11.00000 -1.20000 AFIX 0 C5 1 0.454820 0.694370 0.343845 11.00000 0.04896 0.01502 = 0.03384 -0.00909 0.00985 0.00128 AFIX 43 H5 2 0.403350 0.713412 0.316202 11.00000 -1.20000 AFIX 0 C6 1 0.754378 0.557450 0.317864 11.00000 0.04526 0.01246 = 0.03813 -0.00332 0.01896 -0.00595 C7 1 0.708292 0.607440 0.281181 11.00000 0.04820 0.01108 = 0.03742 -0.00368 0.01775 -0.00739 AFIX 43 H7 2 0.644049 0.596216 0.254811 11.00000 -1.20000 AFIX 0 C8 1 0.777091 0.678984 0.291201 11.00000 0.05080 0.00908 = 0.04168 -0.00446 0.01725 -0.00527 AFIX 43 H8 2 0.765685 0.724140 0.272442 11.00000 -1.20000 AFIX 0 C9 1 0.863991 0.671439 0.333219 11.00000 0.04988 0.01189 = 0.04315 -0.00719 0.01604 -0.00621 AFIX 43 H9 2 0.919449 0.711221 0.347708 11.00000 -1.20000 AFIX 0 C10 1 0.856650 0.593569 0.351369 11.00000 0.04574 0.01320 = 0.03946 -0.00465 0.01898 -0.00512 AFIX 43 H10 2 0.906488 0.571690 0.378477 11.00000 -1.20000 AFIX 0 C11 1 0.431139 0.884560 0.389884 11.00000 0.04092 0.01687 = 0.06389 0.00855 0.00818 0.00309 C12 1 0.425671 0.965312 0.388650 11.00000 0.04331 0.01938 = 0.06948 0.01089 0.01000 0.00512 AFIX 43 H12 2 0.508798 0.994380 0.382633 11.00000 -1.20000 AFIX 0 C13 1 0.309279 0.997458 0.395640 11.00000 0.04533 0.02235 = 0.07002 0.01040 0.01176 0.00426 AFIX 43 H13 2 0.308466 1.051642 0.394673 11.00000 -1.20000 AFIX 0 C14 1 0.179252 0.961003 0.404811 11.00000 0.04463 0.02468 = 0.06735 0.00824 0.01409 0.00458 AFIX 43 H14 2 0.093652 0.988493 0.409872 11.00000 -1.20000 AFIX 0 C15 1 0.185175 0.882479 0.405914 11.00000 0.04304 0.02371 = 0.06703 0.00945 0.01691 0.00230 AFIX 43 H15 2 0.102749 0.852743 0.411760 11.00000 -1.20000 AFIX 0 C16 1 0.308408 0.850519 0.398618 11.00000 0.04297 0.02171 = 0.06506 0.00537 0.01518 0.00194 AFIX 43 H16 2 0.310335 0.796348 0.399699 11.00000 -1.20000 AFIX 0 C17 1 0.663790 0.860880 0.320763 11.00000 0.09686 0.02684 = 0.05207 -0.00332 0.02794 -0.01673 C18 1 0.807016 0.863108 0.312484 11.00000 0.09691 0.02525 = 0.05372 -0.00321 0.03411 -0.01761 AFIX 43 H18 2 0.875407 0.851993 0.337656 11.00000 -1.20000 AFIX 0 C19 1 0.849165 0.881816 0.266878 11.00000 0.10470 0.02449 = 0.05374 -0.00531 0.03244 -0.01548 AFIX 43 H19 2 0.947800 0.883837 0.260063 11.00000 -1.20000 AFIX 0 C20 1 0.754151 0.896659 0.233271 11.00000 0.10983 0.03210 = 0.05583 -0.00916 0.02766 -0.01349 AFIX 43 H20 2 0.787134 0.909455 0.202145 11.00000 -1.20000 AFIX 0 C21 1 0.612641 0.895427 0.238859 11.00000 0.11041 0.03798 = 0.05440 -0.00655 0.02316 -0.01632 AFIX 43 H21 2 0.551139 0.906858 0.211794 11.00000 -1.20000 AFIX 0 C22 1 0.551391 0.877605 0.283884 11.00000 0.10489 0.03539 = 0.05212 -0.00166 0.02164 -0.01727 AFIX 43 H22 2 0.451861 0.876638 0.289372 11.00000 -1.20000 AFIX 0 C23 1 0.602657 0.719166 0.516468 11.00000 0.06899 0.02244 = 0.04089 -0.01496 0.02059 -0.00756 C24 1 0.459319 0.718062 0.508780 11.00000 0.06786 0.03279 = 0.04093 -0.01554 0.02750 -0.00500 AFIX 43 H24 2 0.417283 0.722033 0.477106 11.00000 -1.20000 AFIX 0 C25 1 0.376361 0.710856 0.549320 11.00000 0.07163 0.03694 = 0.04320 -0.01460 0.02495 -0.00468 AFIX 43 H25 2 0.275015 0.709625 0.546970 11.00000 -1.20000 AFIX 0 C26 1 0.452969 0.705427 0.594655 11.00000 0.07512 0.03729 = 0.04390 -0.01148 0.02110 -0.01181 AFIX 43 H26 2 0.398455 0.700458 0.622876 11.00000 -1.20000 AFIX 0 C27 1 0.590259 0.706696 0.600585 11.00000 0.07517 0.02916 = 0.04226 -0.01390 0.01972 -0.01040 AFIX 43 H27 2 0.631747 0.702780 0.632340 11.00000 -1.20000 AFIX 0 C28 1 0.683159 0.714072 0.559185 11.00000 0.07430 0.02112 = 0.04252 -0.01180 0.01904 -0.00819 AFIX 43 H28 2 0.784523 0.715195 0.561403 11.00000 -1.20000 AFIX 0 C29 1 0.862179 0.665562 0.464212 11.00000 0.04511 0.01038 = 0.05126 0.00197 0.01018 0.00123 C30 1 0.851041 0.594023 0.484723 11.00000 0.04707 0.01037 = 0.05367 0.00039 0.00863 0.00258 AFIX 43 H30 2 0.763040 0.577312 0.497157 11.00000 -1.20000 AFIX 0 C31 1 0.972083 0.546063 0.486974 11.00000 0.05083 0.01402 = 0.06017 -0.00267 0.00791 0.00537 AFIX 43 H31 2 0.964003 0.496914 0.501130 11.00000 -1.20000 AFIX 0 C32 1 1.093958 0.566829 0.470368 11.00000 0.05178 0.01719 = 0.06118 -0.00334 0.01203 0.01029 AFIX 43 H32 2 1.173531 0.533255 0.472343 11.00000 -1.20000 AFIX 0 C33 1 1.106951 0.637928 0.449865 11.00000 0.04721 0.01840 = 0.05548 -0.00160 0.01219 0.00659 AFIX 43 H33 2 1.196497 0.652739 0.437728 11.00000 -1.20000 AFIX 0 C34 1 0.996047 0.687539 0.446426 11.00000 0.04537 0.01413 = 0.05408 -0.00074 0.01308 0.00315 AFIX 43 H34 2 1.008023 0.736422 0.432261 11.00000 -1.20000 AFIX 0 C35 1 0.625530 0.439211 0.378197 11.00000 0.05897 0.00199 = 0.03259 -0.00044 0.01130 -0.00344 C36 1 0.483672 0.429393 0.378063 11.00000 0.06025 0.00547 = 0.03540 -0.00207 0.01477 -0.00785 AFIX 43 H36 2 0.430236 0.430821 0.348240 11.00000 -1.20000 AFIX 0 C37 1 0.415982 0.417551 0.419557 11.00000 0.06341 0.00849 = 0.03552 -0.00738 0.01758 -0.00886 AFIX 43 H37 2 0.315352 0.410748 0.418683 11.00000 -1.20000 AFIX 0 C38 1 0.491588 0.415129 0.463844 11.00000 0.06718 0.01039 = 0.03563 -0.00616 0.01848 -0.00662 AFIX 43 H38 2 0.443200 0.406958 0.493081 11.00000 -1.20000 AFIX 0 C39 1 0.634627 0.424572 0.464565 11.00000 0.06577 0.00713 = 0.03381 -0.00399 0.01473 -0.00565 AFIX 43 H39 2 0.687689 0.422829 0.494456 11.00000 -1.20000 AFIX 0 C40 1 0.705212 0.437001 0.421050 11.00000 0.06409 0.00814 = 0.03353 0.00103 0.00939 -0.00515 AFIX 43 H40 2 0.805821 0.443737 0.421209 11.00000 -1.20000 AFIX 0 C41 1 0.886954 0.407354 0.324953 11.00000 0.04002 0.03051 = 0.05973 -0.00577 0.00355 0.00326 C42 1 0.895423 0.337513 0.348926 11.00000 0.04159 0.03269 = 0.06442 -0.00189 0.00264 0.00887 AFIX 43 H42 2 0.819304 0.310821 0.363236 11.00000 -1.20000 AFIX 0 C43 1 1.015615 0.318082 0.347953 11.00000 0.04414 0.04671 = 0.07184 -0.00179 0.00155 0.00620 AFIX 43 H43 2 1.024223 0.270982 0.364824 11.00000 -1.20000 AFIX 0 C44 1 1.145557 0.336688 0.332219 11.00000 0.04298 0.04932 = 0.06910 -0.00561 0.00280 0.00834 AFIX 43 H44 2 1.230497 0.307496 0.336400 11.00000 -1.20000 AFIX 0 C45 1 1.132295 0.406154 0.308863 11.00000 0.04028 0.05079 = 0.06173 -0.00475 0.00507 0.00381 AFIX 43 H45 2 1.211708 0.430457 0.294919 11.00000 -1.20000 AFIX 0 C46 1 1.000182 0.437952 0.306828 11.00000 0.03869 0.04311 = 0.05890 -0.00618 0.00367 0.00050 AFIX 43 H46 2 0.989461 0.485900 0.291080 11.00000 -1.20000 AFIX 0 C51 1 0.901054 0.124806 0.135188 11.00000 0.07537 0.01762 = 0.03557 -0.00646 0.01915 -0.00774 C52 1 0.853762 0.174305 0.097570 11.00000 0.06850 0.01621 = 0.03727 -0.00665 0.01687 -0.00483 C53 1 0.726372 0.206704 0.109787 11.00000 0.06672 0.02126 = 0.03490 -0.01080 0.01533 -0.00899 AFIX 43 H53 2 0.670345 0.240248 0.089945 11.00000 -1.20000 AFIX 0 C54 1 0.691459 0.181270 0.157976 11.00000 0.06969 0.02068 = 0.03716 -0.01075 0.01721 -0.01243 AFIX 43 H54 2 0.609616 0.195459 0.175271 11.00000 -1.20000 AFIX 0 C55 1 0.802685 0.130965 0.174682 11.00000 0.07618 0.01970 = 0.03546 -0.00719 0.01891 -0.01020 AFIX 43 H55 2 0.810736 0.106516 0.205350 11.00000 -1.20000 AFIX 0 C56 1 0.866093 0.345546 0.184580 11.00000 0.05511 0.01862 = 0.04224 -0.01025 0.01103 -0.00655 C57 1 0.911102 0.290510 0.223449 11.00000 0.05679 0.02153 = 0.04231 -0.01103 0.00777 -0.00270 AFIX 43 H57 2 0.857684 0.278464 0.251071 11.00000 -1.20000 AFIX 0 C58 1 1.037678 0.260914 0.213421 11.00000 0.05874 0.02731 = 0.04843 -0.01180 0.00888 -0.00031 AFIX 43 H58 2 1.092440 0.227036 0.233431 11.00000 -1.20000 AFIX 0 C59 1 1.076291 0.289295 0.167138 11.00000 0.05947 0.02656 = 0.05148 -0.01143 0.01249 -0.00384 AFIX 43 H59 2 1.159027 0.274963 0.150369 11.00000 -1.20000 AFIX 0 C60 1 0.971460 0.342300 0.150176 11.00000 0.05837 0.02079 = 0.04797 -0.00986 0.01366 -0.00798 AFIX 43 H60 2 0.972880 0.370390 0.120779 11.00000 -1.20000 AFIX 0 C61 1 1.166119 0.066069 0.183901 11.00000 0.13271 0.03540 = 0.06110 0.02684 -0.03679 -0.03301 C62 1 1.275178 0.110118 0.192701 11.00000 0.13604 0.02908 = 0.06129 0.02268 -0.03693 -0.03375 AFIX 43 H62 2 1.298475 0.145865 0.168343 11.00000 -1.20000 AFIX 0 C63 1 1.358037 0.109443 0.233398 11.00000 0.13963 0.03424 = 0.06488 0.02247 -0.03942 -0.03503 AFIX 43 H63 2 1.436114 0.143865 0.236529 11.00000 -1.20000 AFIX 0 C64 1 1.333845 0.064042 0.267322 11.00000 0.14412 0.04365 = 0.06710 0.02596 -0.04041 -0.03684 AFIX 43 H64 2 1.388135 0.061549 0.296944 11.00000 -1.20000 AFIX 0 C65 1 1.223334 0.020426 0.256354 11.00000 0.14428 0.04751 = 0.06976 0.02991 -0.04224 -0.03924 AFIX 43 H65 2 1.203614 -0.015790 0.280836 11.00000 -1.20000 AFIX 0 C66 1 1.138896 0.016588 0.220557 11.00000 0.13977 0.04292 = 0.06671 0.03229 -0.03969 -0.04020 AFIX 43 H66 2 1.061260 -0.018280 0.218952 11.00000 -1.20000 AFIX 0 C67 1 0.990635 -0.025159 0.117869 11.00000 0.08520 0.01671 = 0.03552 0.00691 0.00919 -0.00820 C68 1 1.065855 -0.091393 0.126661 11.00000 0.08509 0.01665 = 0.03962 0.01195 0.00721 -0.01221 AFIX 43 H68 2 1.161529 -0.088188 0.138982 11.00000 -1.20000 AFIX 0 C69 1 1.005148 -0.163887 0.117925 11.00000 0.08681 0.01637 = 0.04789 0.01343 0.00765 -0.01366 AFIX 43 H69 2 1.059371 -0.208831 0.124166 11.00000 -1.20000 AFIX 0 C70 1 0.869671 -0.168678 0.100665 11.00000 0.08806 0.01499 = 0.04385 0.01180 0.00666 -0.01459 AFIX 43 H70 2 0.829944 -0.217835 0.094861 11.00000 -1.20000 AFIX 0 C71 1 0.788109 -0.107400 0.091273 11.00000 0.08735 0.01760 = 0.04095 0.00938 0.00880 -0.01212 AFIX 43 H71 2 0.692649 -0.112847 0.079093 11.00000 -1.20000 AFIX 0 C72 1 0.847216 -0.034948 0.099877 11.00000 0.08486 0.01553 = 0.03588 0.00673 0.00880 -0.00836 AFIX 43 H72 2 0.790100 0.008941 0.093542 11.00000 -1.20000 AFIX 0 C73 1 0.957634 0.272796 0.025219 11.00000 0.05451 0.01985 = 0.06129 0.00863 0.01495 0.00037 C74 1 1.070180 0.315478 0.038593 11.00000 0.06272 0.02207 = 0.06586 0.00897 0.01431 -0.00664 AFIX 43 H74 2 1.146466 0.292751 0.056943 11.00000 -1.20000 AFIX 0 C75 1 1.078746 0.391715 0.026493 11.00000 0.06755 0.02256 = 0.06771 0.00834 0.01639 -0.00425 AFIX 43 H75 2 1.160137 0.420774 0.036430 11.00000 -1.20000 AFIX 0 C76 1 0.973963 0.423979 0.001183 11.00000 0.06884 0.02541 = 0.06842 0.01246 0.02049 -0.00028 AFIX 43 H76 2 0.978701 0.476466 -0.007209 11.00000 -1.20000 AFIX 0 C77 1 0.864066 0.383291 -0.012186 11.00000 0.06377 0.02420 = 0.06894 0.01466 0.01829 0.00378 AFIX 43 H77 2 0.789190 0.407364 -0.030496 11.00000 -1.20000 AFIX 0 C78 1 0.849308 0.303188 -0.000723 11.00000 0.05693 0.02187 = 0.06518 0.01297 0.01632 0.00383 AFIX 43 H78 2 0.768083 0.274236 -0.010963 11.00000 -1.20000 AFIX 0 C79 1 0.841170 0.124595 -0.001840 11.00000 0.06179 0.02648 = 0.03981 0.00385 -0.00071 -0.00524 C80 1 0.893459 0.107750 -0.046803 11.00000 0.06236 0.03075 = 0.04035 0.00315 -0.00087 -0.00700 AFIX 43 H80 2 0.988607 0.120872 -0.054265 11.00000 -1.20000 AFIX 0 C81 1 0.804931 0.071320 -0.081003 11.00000 0.06642 0.03075 = 0.04386 -0.00134 -0.00259 -0.00663 AFIX 43 H81 2 0.841565 0.059675 -0.111802 11.00000 -1.20000 AFIX 0 C82 1 0.668522 0.051853 -0.072014 11.00000 0.06491 0.02747 = 0.04666 0.00347 -0.00342 -0.00631 AFIX 43 H82 2 0.609293 0.027248 -0.095831 11.00000 -1.20000 AFIX 0 C83 1 0.619794 0.069005 -0.027433 11.00000 0.06456 0.02491 = 0.04815 0.00589 -0.00201 -0.00802 AFIX 43 H83 2 0.524552 0.055903 -0.020082 11.00000 -1.20000 AFIX 0 C84 1 0.702947 0.104111 0.006643 11.00000 0.06158 0.02381 = 0.04498 0.00373 0.00128 -0.00489 AFIX 43 H84 2 0.664696 0.114916 0.037323 11.00000 -1.20000 AFIX 0 C85 1 0.800467 0.504809 0.180372 11.00000 0.05449 0.02324 = 0.04377 0.00330 0.02052 0.00164 C86 1 0.937895 0.514808 0.196126 11.00000 0.05534 0.02256 = 0.04956 0.00360 0.01818 -0.00150 AFIX 43 H86 2 0.991456 0.473996 0.210240 11.00000 -1.20000 AFIX 0 C87 1 0.996205 0.585137 0.191023 11.00000 0.05649 0.02522 = 0.05016 0.00696 0.02167 -0.00088 AFIX 43 H87 2 1.092075 0.593177 0.202113 11.00000 -1.20000 AFIX 0 C88 1 0.924159 0.643311 0.171060 11.00000 0.06003 0.02968 = 0.04862 0.00956 0.02150 0.00103 AFIX 43 H88 2 0.966970 0.692048 0.167547 11.00000 -1.20000 AFIX 0 C89 1 0.781377 0.629551 0.155316 11.00000 0.06069 0.02674 = 0.04452 0.00600 0.02304 0.00217 AFIX 43 H89 2 0.727670 0.670331 0.141228 11.00000 -1.20000 AFIX 0 C90 1 0.719103 0.561434 0.159488 11.00000 0.05979 0.02545 = 0.04319 0.00537 0.02241 0.00362 AFIX 43 H90 2 0.623311 0.552774 0.148522 11.00000 -1.20000 AFIX 0 C91 1 0.613836 0.387331 0.131972 11.00000 0.06419 0.04550 = 0.03846 -0.01155 0.00858 0.00249 C92 1 0.497405 0.335957 0.139918 11.00000 0.06253 0.04961 = 0.04202 -0.01248 0.00809 -0.00016 AFIX 43 H92 2 0.477048 0.316698 0.171091 11.00000 -1.20000 AFIX 0 C93 1 0.413103 0.315656 0.096699 11.00000 0.06204 0.05381 = 0.04109 -0.01554 0.01139 0.00211 AFIX 43 H93 2 0.334664 0.281734 0.099328 11.00000 -1.20000 AFIX 0 C94 1 0.446649 0.346292 0.049613 11.00000 0.06171 0.05562 = 0.03886 -0.01746 0.01407 0.00339 AFIX 43 H94 2 0.391491 0.333188 0.021350 11.00000 -1.20000 AFIX 0 C95 1 0.552202 0.391146 0.047618 11.00000 0.06168 0.05242 = 0.03801 -0.01483 0.01258 0.00419 AFIX 43 H95 2 0.572800 0.410598 0.016514 11.00000 -1.20000 AFIX 0 C96 1 0.644876 0.416044 0.087438 11.00000 0.06241 0.04546 = 0.03723 -0.01338 0.01189 0.00381 AFIX 43 H96 2 0.722229 0.450094 0.082990 11.00000 -1.20000 AFIX 0 P1 3 0.600005 0.836676 0.379811 11.00000 0.04072 0.01200 = 0.04942 0.00055 0.01036 -0.00003 P2 3 0.711062 0.729112 0.460331 11.00000 0.04008 0.01014 = 0.04054 -0.00207 0.00805 -0.00264 P3 3 0.711389 0.455465 0.319786 11.00000 0.04469 0.01036 = 0.03732 -0.00223 0.01032 0.00065 P51 3 1.054082 0.068870 0.126951 11.00000 0.07760 0.01515 = 0.02878 0.00206 0.00462 -0.00216 P52 3 0.956564 0.172212 0.043169 11.00000 0.04867 0.01556 = 0.03357 0.00177 0.00752 0.00222 P53 3 0.715040 0.410388 0.186657 11.00000 0.06215 0.02125 = 0.03397 -0.00572 0.01124 -0.00137 FE1 4 0.655983 0.647520 0.347091 11.00000 0.04977 0.00865 = 0.03507 -0.00053 0.01349 -0.00273 FE51 4 0.884506 0.235818 0.159604 11.00000 0.06857 0.01703 = 0.03292 -0.00523 0.01267 -0.00820 NI1 5 0.750292 0.845239 0.441235 11.00000 0.03654 0.01094 = 0.05578 -0.00330 0.00732 -0.00211 NI51 5 1.151167 0.109951 0.061244 11.00000 0.05248 0.01345 = 0.04068 0.00329 0.00446 -0.00103 NI99 5 0.575359 0.411581 0.253637 11.00000 0.04490 0.01649 = 0.03418 -0.00029 0.00805 -0.00284 BR1 6 0.785042 0.971143 0.421424 11.00000 0.05939 0.01305 = 0.08331 0.00264 -0.01292 -0.00375 BR2 6 0.903063 0.850093 0.511097 11.00000 0.04602 0.01446 = 0.05231 -0.00781 0.00625 -0.00175 BR51 6 1.349770 0.032410 0.080668 11.00000 0.06209 0.01949 = 0.06361 0.00492 -0.00341 0.00245 BR52 6 1.248285 0.154572 -0.009077 11.00000 0.05595 0.04755 = 0.05965 0.01952 0.01972 0.01118 BR98 6 0.542923 0.283772 0.275853 11.00000 0.08259 0.01376 = 0.04216 -0.00196 0.01611 -0.01059 BR99 6 0.402498 0.502171 0.228999 11.00000 0.05328 0.02860 = 0.05720 0.00613 0.00677 0.00237 MOLE 2 C101 1 0.334218 0.763339 0.171029 11.00000 0.10980 0.10238 = 0.11166 0.00720 0.00255 -0.00304 AFIX 23 H10A 2 0.326645 0.819649 0.172192 11.00000 -1.20000 H10B 2 0.245924 0.746963 0.153289 11.00000 -1.20000 AFIX 0 C102 1 0.431663 0.755275 0.134981 11.00000 0.10115 0.09784 = 0.11309 -0.01090 0.00037 0.00407 AFIX 33 H10C 2 0.397387 0.782708 0.105945 11.00000 -1.50000 H10D 2 0.442859 0.701052 0.127310 11.00000 -1.50000 H10E 2 0.523927 0.776339 0.146095 11.00000 -1.50000 AFIX 0 C103 1 0.192512 0.784549 0.236415 11.00000 0.11652 0.10913 = 0.12074 0.00938 0.00574 -0.00271 AFIX 23 H10F 2 0.102342 0.765126 0.221329 11.00000 -1.20000 H10G 2 0.199816 0.838830 0.226887 11.00000 -1.20000 AFIX 0 C104 1 0.174659 0.783772 0.286244 11.00000 0.13938 0.13712 = 0.13160 0.00028 0.01397 0.00309 AFIX 33 H10H 2 0.077707 0.800561 0.293195 11.00000 -1.50000 H10I 2 0.244063 0.818328 0.302003 11.00000 -1.50000 H10J 2 0.189640 0.731878 0.298616 11.00000 -1.50000 AFIX 0 O101 7 0.301557 0.746877 0.214277 11.00000 0.11290 0.10353 = 0.11495 0.01347 0.00349 -0.00376 MOLE 3 PART 1 C201 1 0.975632 0.109674 0.313570 21.00000 0.08841 0.08035 = 0.08579 -0.00183 0.01912 -0.00146 AFIX 23 H20A 2 0.918645 0.157236 0.312152 21.00000 -1.20000 H20B 2 1.002802 0.096941 0.280191 21.00000 -1.20000 AFIX 0 C202 1 1.103351 0.122186 0.343332 21.00000 0.09475 0.09132 = 0.09761 -0.00112 0.01362 -0.00423 AFIX 33 H20C 2 1.187439 0.117577 0.323364 21.00000 -1.50000 H20D 2 1.108645 0.084062 0.369287 21.00000 -1.50000 H20E 2 1.100528 0.173398 0.357517 21.00000 -1.50000 AFIX 0 C203 1 0.770970 0.049326 0.304451 21.00000 0.08671 0.07459 = 0.07591 -0.00050 0.01877 -0.00085 AFIX 23 H20F 2 0.802755 0.033465 0.272139 21.00000 -1.20000 H20G 2 0.718286 0.004974 0.317036 21.00000 -1.20000 AFIX 0 C204 1 0.670124 0.099668 0.294549 21.00000 0.08158 0.07070 = 0.06424 -0.00184 0.02354 -0.00367 AFIX 33 H20H 2 0.594899 0.075959 0.274159 21.00000 -1.50000 H20I 2 0.710725 0.143030 0.277332 21.00000 -1.50000 H20J 2 0.629590 0.117533 0.324778 21.00000 -1.50000 AFIX 0 O201 7 0.891989 0.050442 0.331729 21.00000 0.08921 0.07915 = 0.08386 -0.00158 0.01696 -0.00029 PART 2 C211 1 0.965488 0.106270 0.310048 -21.00000 0.08905 0.07999 = 0.08580 -0.00162 0.02042 -0.00178 AFIX 23 H21A 2 0.982823 0.131953 0.278864 -21.00000 -1.20000 H21B 2 0.947458 0.051455 0.303708 -21.00000 -1.20000 AFIX 0 C212 1 1.088482 0.115788 0.343465 -21.00000 0.09579 0.09364 = 0.09945 -0.00106 0.01359 -0.00031 AFIX 33 H21C 2 1.170424 0.088054 0.331074 -21.00000 -1.50000 H21D 2 1.065413 0.095580 0.375351 -21.00000 -1.50000 H21E 2 1.112053 0.170111 0.346370 -21.00000 -1.50000 AFIX 0 C213 1 0.755919 0.077887 0.347691 -21.00000 0.08757 0.07703 = 0.07929 -0.00158 0.01707 0.00048 AFIX 23 H21F 2 0.691882 0.092825 0.373867 -21.00000 -1.20000 H21G 2 0.811069 0.031836 0.357324 -21.00000 -1.20000 AFIX 0 C214 1 0.675434 0.068263 0.298327 -21.00000 0.07150 0.04124 = 0.05291 0.01104 0.03021 0.01000 AFIX 33 H21H 2 0.613876 0.023124 0.299345 -21.00000 -1.50000 H21I 2 0.744525 0.061967 0.272758 -21.00000 -1.50000 H21J 2 0.616861 0.113593 0.291574 -21.00000 -1.50000 AFIX 0 O211 7 0.846492 0.139994 0.332840 -21.00000 0.09064 0.07984 = 0.08668 -0.00269 0.01868 -0.00118 HKLF 5 Covalent radii and connectivity table for 2005src1386r in P2(1) C 0.770 H 0.320 P 1.100 FE 1.240 NI 1.250 BR 1.140 O 0.660 C1 - C5 C2 P1 Fe1 C2 - C3 C1 P2 Fe1 C3 - C4 C2 Fe1 C4 - C5 C3 Fe1 C5 - C4 C1 Fe1 C6 - C7 C10 P3 Fe1 C7 - C6 C8 Fe1 C8 - C9 C7 Fe1 C9 - C8 C10 Fe1 C10 - C6 C9 Fe1 C11 - C16 C12 P1 C12 - C13 C11 C13 - C12 C14 C14 - C15 C13 C15 - C16 C14 C16 - C15 C11 C17 - C18 C22 P1 C18 - C17 C19 C19 - C20 C18 C20 - C19 C21 C21 - C20 C22 C22 - C21 C17 C23 - C24 C28 P2 C24 - C23 C25 C25 - C24 C26 C26 - C27 C25 C27 - C26 C28 C28 - C23 C27 C29 - C30 C34 P2 C30 - C29 C31 C31 - C32 C30 C32 - C31 C33 C33 - C34 C32 C34 - C33 C29 C35 - C36 C40 P3 C36 - C35 C37 C37 - C36 C38 C38 - C39 C37 C39 - C38 C40 C40 - C35 C39 C41 - C46 C42 P3 C42 - C43 C41 C43 - C42 C44 C44 - C43 C45 C45 - C46 C44 C46 - C41 C45 C51 - C52 C55 P51 Fe51 C52 - C53 C51 P52 Fe51 C53 - C52 C54 Fe51 C54 - C55 C53 Fe51 C55 - C54 C51 Fe51 C56 - C60 C57 P53 Fe51 C57 - C58 C56 Fe51 C58 - C57 C59 Fe51 C59 - C60 C58 Fe51 C60 - C56 C59 Fe51 C61 - C62 C66 P51 C62 - C61 C63 C63 - C64 C62 C64 - C63 C65 C65 - C66 C64 C66 - C65 C61 C67 - C68 C72 P51 C68 - C67 C69 C69 - C70 C68 C70 - C71 C69 C71 - C70 C72 C72 - C71 C67 C73 - C78 C74 P52 C74 - C73 C75 C75 - C76 C74 C76 - C77 C75 C77 - C76 C78 C78 - C73 C77 C79 - C84 C80 P52 C80 - C79 C81 C81 - C82 C80 C82 - C81 C83 C83 - C84 C82 C84 - C83 C79 C85 - C86 C90 P53 C86 - C85 C87 C87 - C88 C86 C88 - C87 C89 C89 - C90 C88 C90 - C89 C85 C91 - C96 C92 P53 C92 - C91 C93 C93 - C94 C92 C94 - C95 C93 C95 - C94 C96 C96 - C91 C95 P1 - C1 C17 C11 Ni1 P2 - C2 C29 C23 Ni1 P3 - C6 C35 C41 Ni99 P51 - C51 C67 C61 Ni51 P52 - C52 C79 C73 Ni51 P53 - C91 C56 C85 Ni99 Fe1 - C3 C6 C1 C8 C7 C9 C5 C4 C2 C10 Fe51 - C57 C59 C52 C55 C54 C56 C53 C60 C51 C58 Ni1 - P2 P1 Br1 Br2 Ni51 - P52 P51 Br52 Br51 Ni99 - P53 P3 Br98 Br99 Br1 - Ni1 Br2 - Ni1 Br51 - Ni51 Br52 - Ni51 Br98 - Ni99 Br99 - Ni99 C101 - O101 C102 C102 - C101 C103 - O101 C104 C104 - C103 O101 - C101 C103 C201_a - O201_a C202_a C202_a - C201_a C203_a - C204_a O201_a C204_a - C203_a O201_a - C203_a C201_a C211_b - O211_b C212_b C212_b - C211_b C213_b - O211_b C214_b C214_b - C213_b O211_b - C211_b C213_b Floating origin restraints generated ** MERG code changed to 0 for compatibility with HKLF and BASF parameters ** h k l Fo^2 Sigma Why rejected 0 -11 0 16.38 3.84 observed but should be systematically absent 55668 Reflections read, of which 343 rejected -12 =< h =< 12, -22 =< k =< 22, -35 =< l =< 35, Max. 2-theta = 54.97 1 Systematic absence violations 0 Data suppressed, R(sigma) = 0.0834 Maximum memory for data reduction = 13738 / 742 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 = 424 Memory required = 16963 / 1599414 wR2 = 0.3764 before cycle 1 for 55332 data and 1119 / 1119 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 3.2281 3.3000 -0.0719 0.0200 BUMP C40 C42 1.9815 2.1000 -0.1185 0.0200 BUMP H10A H10G 3.2256 3.3000 -0.0744 0.0200 BUMP C13 C202_a 3.2267 3.3000 -0.0733 0.0200 BUMP C64 C202_a 3.2241 3.3000 -0.0759 0.0200 BUMP C65 C202_a 2.0228 2.1000 -0.0772 0.0200 BUMP H14 H20D_a 1.8671 2.1000 -0.2329 0.0200 BUMP H43 H20E_a 3.2066 3.3000 -0.0934 0.0200 BUMP C19 C203_a 3.2342 3.3000 -0.0658 0.0200 BUMP C13 C212_b 3.2219 3.3000 -0.0781 0.0200 BUMP C65 C212_b 2.0224 2.1000 -0.0776 0.0200 BUMP H43 H21E_b 2.0174 2.1000 -0.0826 0.0200 BUMP H21B_b H21G_b 1.2759 1.4000 -0.1241 0.0200 DFIX O101 C101 1.3149 1.5000 -0.1851 0.0200 DFIX C203_a C204_a 1.3803 1.5000 -0.1197 0.0200 DFIX C101 C102 1.3920 1.5000 -0.1080 0.0200 DFIX C103 C104 2.4453 2.3690 0.0764 0.0200 DANG O201_a C204_a 2.5460 2.3690 0.1770 0.0200 DANG O101 C102 2.4372 2.3690 0.0682 0.0200 DANG O101 C104 2.2265 2.3690 -0.1425 0.0200 DANG O211_b C214_b 0.0334 0.0100 SIMU U22 C203_a C214_b 0.0358 0.0100 SIMU U22 C213_b C214_b Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 45. 12. 9. 0. 0. 0. 48. 481. 696. 90. 0. rms sigma 0.020 0.020 0.020 0.000 0.000 0.000 0.010 0.005 0.006 0.010 0.000 rms deviation 0.059 0.086 0.091 0.000 0.000 0.000 0.008 0.002 0.005 0.008 0.000 GooF = S = 1.129; Restrained GooF = 1.128 for 1382 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1592 * P )^2 + 106.65 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.22904 0.00052 -0.008 OSF 2 0.42368 0.01646 -0.030 FVAR 2 3 0.54877 0.00162 -0.008 BASF 1 Mean shift/esd = 0.002 Maximum = -0.080 for x C203_a Max. shift = 0.002 A for C204_a Max. dU = 0.000 for C204_a Least-squares cycle 2 Maximum vector length = 424 Memory required = 16963 / 1599414 wR2 = 0.3764 before cycle 2 for 55332 data and 1119 / 1119 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 3.2281 3.3000 -0.0719 0.0200 BUMP C40 C42 1.9816 2.1000 -0.1184 0.0200 BUMP H10A H10G 3.2257 3.3000 -0.0743 0.0200 BUMP C13 C202_a 3.2268 3.3000 -0.0732 0.0200 BUMP C64 C202_a 3.2237 3.3000 -0.0763 0.0200 BUMP C65 C202_a 2.0225 2.1000 -0.0775 0.0200 BUMP H14 H20D_a 1.8674 2.1000 -0.2326 0.0200 BUMP H43 H20E_a 3.2069 3.3000 -0.0931 0.0200 BUMP C19 C203_a 3.2340 3.3000 -0.0660 0.0200 BUMP C13 C212_b 3.2219 3.3000 -0.0781 0.0200 BUMP C65 C212_b 2.0221 2.1000 -0.0779 0.0200 BUMP H43 H21E_b 2.0172 2.1000 -0.0828 0.0200 BUMP H21B_b H21G_b 1.2759 1.4000 -0.1241 0.0200 DFIX O101 C101 1.3149 1.5000 -0.1851 0.0200 DFIX C203_a C204_a 1.3804 1.5000 -0.1196 0.0200 DFIX C101 C102 1.3919 1.5000 -0.1081 0.0200 DFIX C103 C104 2.4451 2.3690 0.0761 0.0200 DANG O201_a C204_a 2.5460 2.3690 0.1770 0.0200 DANG O101 C102 2.4372 2.3690 0.0682 0.0200 DANG O101 C104 2.2263 2.3690 -0.1427 0.0200 DANG O211_b C214_b 0.0334 0.0100 SIMU U22 C203_a C214_b 0.0358 0.0100 SIMU U22 C213_b C214_b Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 45. 12. 9. 0. 0. 0. 48. 481. 696. 90. 0. rms sigma 0.020 0.020 0.020 0.000 0.000 0.000 0.010 0.005 0.006 0.010 0.000 rms deviation 0.059 0.086 0.091 0.000 0.000 0.000 0.008 0.002 0.005 0.008 0.000 GooF = S = 1.129; Restrained GooF = 1.128 for 1382 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1592 * P )^2 + 106.65 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.22904 0.00052 -0.002 OSF 2 0.42324 0.01647 -0.027 FVAR 2 3 0.54877 0.00162 0.000 BASF 1 Mean shift/esd = 0.002 Maximum = -0.095 for x C203_a Max. shift = 0.003 A for C204_a Max. dU = 0.000 for C204_a Least-squares cycle 3 Maximum vector length = 424 Memory required = 16963 / 1599414 wR2 = 0.3764 before cycle 3 for 55332 data and 1119 / 1119 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 3.2282 3.3000 -0.0718 0.0200 BUMP C40 C42 1.9816 2.1000 -0.1184 0.0200 BUMP H10A H10G 3.2259 3.3000 -0.0741 0.0200 BUMP C13 C202_a 3.2271 3.3000 -0.0729 0.0200 BUMP C64 C202_a 3.2234 3.3000 -0.0766 0.0200 BUMP C65 C202_a 2.0223 2.1000 -0.0777 0.0200 BUMP H14 H20D_a 1.8677 2.1000 -0.2323 0.0200 BUMP H43 H20E_a 3.2070 3.3000 -0.0930 0.0200 BUMP C19 C203_a 3.2335 3.3000 -0.0665 0.0200 BUMP C13 C212_b 3.2221 3.3000 -0.0779 0.0200 BUMP C65 C212_b 2.0220 2.1000 -0.0780 0.0200 BUMP H43 H21E_b 2.0174 2.1000 -0.0826 0.0200 BUMP H21B_b H21G_b 1.2760 1.4000 -0.1240 0.0200 DFIX O101 C101 1.3150 1.5000 -0.1850 0.0200 DFIX C203_a C204_a 1.3804 1.5000 -0.1196 0.0200 DFIX C101 C102 1.3920 1.5000 -0.1080 0.0200 DFIX C103 C104 2.4448 2.3690 0.0758 0.0200 DANG O201_a C204_a 2.5460 2.3690 0.1770 0.0200 DANG O101 C102 2.4371 2.3690 0.0682 0.0200 DANG O101 C104 2.2264 2.3690 -0.1426 0.0200 DANG O211_b C214_b 0.0334 0.0100 SIMU U22 C203_a C214_b 0.0358 0.0100 SIMU U22 C213_b C214_b Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 45. 12. 9. 0. 0. 0. 48. 481. 696. 90. 0. rms sigma 0.020 0.020 0.020 0.000 0.000 0.000 0.010 0.005 0.006 0.010 0.000 rms deviation 0.059 0.086 0.091 0.000 0.000 0.000 0.008 0.002 0.005 0.008 0.000 GooF = S = 1.129; Restrained GooF = 1.128 for 1382 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1592 * P )^2 + 106.65 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.22903 0.00052 -0.004 OSF 2 0.42270 0.01647 -0.033 FVAR 2 3 0.54876 0.00162 -0.003 BASF 1 Mean shift/esd = 0.002 Maximum = -0.095 for x C203_a Max. shift = 0.003 A for H20I_a Max. dU = 0.000 for C204_a Least-squares cycle 4 Maximum vector length = 424 Memory required = 16963 / 1599414 wR2 = 0.3764 before cycle 4 for 55332 data and 1119 / 1119 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 3.2283 3.3000 -0.0717 0.0200 BUMP C40 C42 1.9816 2.1000 -0.1184 0.0200 BUMP H10A H10G 3.2260 3.3000 -0.0740 0.0200 BUMP C13 C202_a 3.2274 3.3000 -0.0726 0.0200 BUMP C64 C202_a 3.2230 3.3000 -0.0770 0.0200 BUMP C65 C202_a 2.0220 2.1000 -0.0780 0.0200 BUMP H14 H20D_a 1.8680 2.1000 -0.2320 0.0200 BUMP H43 H20E_a 3.2073 3.3000 -0.0927 0.0200 BUMP C19 C203_a 3.2331 3.3000 -0.0669 0.0200 BUMP C13 C212_b 3.2221 3.3000 -0.0779 0.0200 BUMP C65 C212_b 2.0216 2.1000 -0.0784 0.0200 BUMP H43 H21E_b 2.0172 2.1000 -0.0828 0.0200 BUMP H21B_b H21G_b 1.2760 1.4000 -0.1240 0.0200 DFIX O101 C101 1.3150 1.5000 -0.1850 0.0200 DFIX C203_a C204_a 1.3804 1.5000 -0.1196 0.0200 DFIX C101 C102 1.3920 1.5000 -0.1080 0.0200 DFIX C103 C104 2.4445 2.3690 0.0756 0.0200 DANG O201_a C204_a 2.5459 2.3690 0.1770 0.0200 DANG O101 C102 2.4371 2.3690 0.0682 0.0200 DANG O101 C104 2.2264 2.3690 -0.1425 0.0200 DANG O211_b C214_b 0.0334 0.0100 SIMU U22 C203_a C214_b 0.0359 0.0100 SIMU U22 C213_b C214_b Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 45. 12. 9. 0. 0. 0. 48. 481. 696. 90. 0. rms sigma 0.020 0.020 0.020 0.000 0.000 0.000 0.010 0.005 0.006 0.010 0.000 rms deviation 0.059 0.086 0.091 0.000 0.000 0.000 0.008 0.002 0.005 0.008 0.000 GooF = S = 1.129; Restrained GooF = 1.128 for 1382 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1592 * P )^2 + 106.65 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.22903 0.00052 -0.001 OSF 2 0.42232 0.01648 -0.023 FVAR 2 3 0.54876 0.00162 -0.001 BASF 1 Mean shift/esd = 0.002 Maximum = -0.082 for x C203_a Max. shift = 0.003 A for C204_a Max. dU = 0.000 for C204_a Least-squares cycle 5 Maximum vector length = 424 Memory required = 16963 / 1599414 wR2 = 0.3764 before cycle 5 for 55332 data and 1119 / 1119 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 3.2282 3.3000 -0.0718 0.0200 BUMP C40 C42 1.9816 2.1000 -0.1184 0.0200 BUMP H10A H10G 3.2261 3.3000 -0.0739 0.0200 BUMP C13 C202_a 3.2275 3.3000 -0.0725 0.0200 BUMP C64 C202_a 3.2225 3.3000 -0.0775 0.0200 BUMP C65 C202_a 2.0216 2.1000 -0.0784 0.0200 BUMP H14 H20D_a 1.8683 2.1000 -0.2317 0.0200 BUMP H43 H20E_a 3.2075 3.3000 -0.0925 0.0200 BUMP C19 C203_a 3.2328 3.3000 -0.0672 0.0200 BUMP C13 C212_b 3.2223 3.3000 -0.0777 0.0200 BUMP C65 C212_b 2.0214 2.1000 -0.0786 0.0200 BUMP H43 H21E_b 2.0175 2.1000 -0.0825 0.0200 BUMP H21B_b H21G_b 1.2760 1.4000 -0.1240 0.0200 DFIX O101 C101 1.3150 1.5000 -0.1850 0.0200 DFIX C203_a C204_a 1.3803 1.5000 -0.1197 0.0200 DFIX C101 C102 1.3919 1.5000 -0.1081 0.0200 DFIX C103 C104 2.4443 2.3690 0.0753 0.0200 DANG O201_a C204_a 2.5459 2.3690 0.1770 0.0200 DANG O101 C102 2.4371 2.3690 0.0681 0.0200 DANG O101 C104 2.2265 2.3690 -0.1425 0.0200 DANG O211_b C214_b 0.0335 0.0100 SIMU U22 C203_a C214_b 0.0359 0.0100 SIMU U22 C213_b C214_b Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 44. 12. 9. 0. 0. 0. 48. 481. 696. 90. 0. rms sigma 0.020 0.020 0.020 0.000 0.000 0.000 0.010 0.005 0.006 0.010 0.000 rms deviation 0.060 0.086 0.091 0.000 0.000 0.000 0.008 0.002 0.005 0.008 0.000 GooF = S = 1.129; Restrained GooF = 1.128 for 1381 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1592 * P )^2 + 106.65 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.22903 0.00052 0.001 OSF 2 0.42183 0.01648 -0.030 FVAR 2 3 0.54876 0.00162 0.000 BASF 1 Mean shift/esd = 0.002 Maximum = -0.081 for x C203_a Max. shift = 0.002 A for C204_a Max. dU = 0.000 for C204_a Least-squares cycle 6 Maximum vector length = 424 Memory required = 16963 / 1599414 wR2 = 0.3764 before cycle 6 for 55332 data and 1119 / 1119 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 3.2282 3.3000 -0.0718 0.0200 BUMP C40 C42 1.9816 2.1000 -0.1184 0.0200 BUMP H10A H10G 3.2263 3.3000 -0.0737 0.0200 BUMP C13 C202_a 3.2278 3.3000 -0.0722 0.0200 BUMP C64 C202_a 3.2222 3.3000 -0.0778 0.0200 BUMP C65 C202_a 2.0215 2.1000 -0.0785 0.0200 BUMP H14 H20D_a 1.8685 2.1000 -0.2315 0.0200 BUMP H43 H20E_a 3.2077 3.3000 -0.0923 0.0200 BUMP C19 C203_a 3.2325 3.3000 -0.0675 0.0200 BUMP C13 C212_b 3.2223 3.3000 -0.0777 0.0200 BUMP C65 C212_b 2.0211 2.1000 -0.0789 0.0200 BUMP H43 H21E_b 2.0172 2.1000 -0.0828 0.0200 BUMP H21B_b H21G_b 1.2760 1.4000 -0.1240 0.0200 DFIX O101 C101 1.3150 1.5000 -0.1850 0.0200 DFIX C203_a C204_a 1.3803 1.5000 -0.1197 0.0200 DFIX C101 C102 1.3919 1.5000 -0.1081 0.0200 DFIX C103 C104 2.4440 2.3690 0.0750 0.0200 DANG O201_a C204_a 2.5459 2.3690 0.1770 0.0200 DANG O101 C102 2.4371 2.3690 0.0681 0.0200 DANG O101 C104 2.2264 2.3690 -0.1425 0.0200 DANG O211_b C214_b 0.0335 0.0100 SIMU U22 C203_a C214_b 0.0360 0.0100 SIMU U22 C213_b C214_b Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 44. 12. 9. 0. 0. 0. 48. 481. 696. 90. 0. rms sigma 0.020 0.020 0.020 0.000 0.000 0.000 0.010 0.005 0.006 0.010 0.000 rms deviation 0.060 0.086 0.091 0.000 0.000 0.000 0.008 0.002 0.005 0.008 0.000 GooF = S = 1.129; Restrained GooF = 1.128 for 1381 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1592 * P )^2 + 106.65 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.22903 0.00052 0.002 OSF 2 0.42147 0.01649 -0.022 FVAR 2 3 0.54876 0.00162 0.001 BASF 1 Mean shift/esd = 0.002 Maximum = -0.075 for x C203_a Max. shift = 0.002 A for H20I_a Max. dU = 0.000 for C204_a Least-squares cycle 7 Maximum vector length = 424 Memory required = 16963 / 1599414 wR2 = 0.3764 before cycle 7 for 55332 data and 1119 / 1119 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 3.2283 3.3000 -0.0717 0.0200 BUMP C40 C42 1.9815 2.1000 -0.1185 0.0200 BUMP H10A H10G 3.2265 3.3000 -0.0735 0.0200 BUMP C13 C202_a 3.2279 3.3000 -0.0721 0.0200 BUMP C64 C202_a 3.2218 3.3000 -0.0782 0.0200 BUMP C65 C202_a 2.0212 2.1000 -0.0788 0.0200 BUMP H14 H20D_a 1.8686 2.1000 -0.2314 0.0200 BUMP H43 H20E_a 3.2078 3.3000 -0.0922 0.0200 BUMP C19 C203_a 3.2321 3.3000 -0.0679 0.0200 BUMP C13 C212_b 3.2224 3.3000 -0.0776 0.0200 BUMP C65 C212_b 2.0210 2.1000 -0.0790 0.0200 BUMP H43 H21E_b 2.0172 2.1000 -0.0828 0.0200 BUMP H21B_b H21G_b 1.2760 1.4000 -0.1240 0.0200 DFIX O101 C101 1.3151 1.5000 -0.1849 0.0200 DFIX C203_a C204_a 1.3803 1.5000 -0.1197 0.0200 DFIX C101 C102 1.3919 1.5000 -0.1081 0.0200 DFIX C103 C104 2.4437 2.3690 0.0747 0.0200 DANG O201_a C204_a 2.5459 2.3690 0.1770 0.0200 DANG O101 C102 2.4371 2.3690 0.0681 0.0200 DANG O101 C104 2.2265 2.3690 -0.1425 0.0200 DANG O211_b C214_b 0.0336 0.0100 SIMU U22 C203_a C214_b 0.0300 0.0100 SIMU U22 C204_a C214_b 0.0360 0.0100 SIMU U22 C213_b C214_b Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 44. 12. 9. 0. 0. 0. 48. 481. 696. 90. 0. rms sigma 0.020 0.020 0.020 0.000 0.000 0.000 0.010 0.005 0.006 0.010 0.000 rms deviation 0.059 0.086 0.090 0.000 0.000 0.000 0.008 0.002 0.005 0.008 0.000 GooF = S = 1.129; Restrained GooF = 1.128 for 1381 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1592 * P )^2 + 106.65 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.22903 0.00052 -0.002 OSF 2 0.42103 0.01649 -0.027 FVAR 2 3 0.54876 0.00162 -0.002 BASF 1 Mean shift/esd = 0.002 Maximum = -0.075 for x C203_a Max. shift = 0.002 A for C204_a Max. dU = 0.000 for C204_a Least-squares cycle 8 Maximum vector length = 424 Memory required = 16963 / 1599414 wR2 = 0.3764 before cycle 8 for 55332 data and 1119 / 1119 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 3.2283 3.3000 -0.0717 0.0200 BUMP C40 C42 1.9816 2.1000 -0.1184 0.0200 BUMP H10A H10G 3.2265 3.3000 -0.0735 0.0200 BUMP C13 C202_a 3.2281 3.3000 -0.0719 0.0200 BUMP C64 C202_a 3.2216 3.3000 -0.0784 0.0200 BUMP C65 C202_a 2.0209 2.1000 -0.0791 0.0200 BUMP H14 H20D_a 1.8689 2.1000 -0.2311 0.0200 BUMP H43 H20E_a 3.2080 3.3000 -0.0920 0.0200 BUMP C19 C203_a 3.2317 3.3000 -0.0683 0.0200 BUMP C13 C212_b 3.2226 3.3000 -0.0774 0.0200 BUMP C65 C212_b 2.0208 2.1000 -0.0792 0.0200 BUMP H43 H21E_b 2.0174 2.1000 -0.0826 0.0200 BUMP H21B_b H21G_b 1.2760 1.4000 -0.1240 0.0200 DFIX O101 C101 1.3151 1.5000 -0.1849 0.0200 DFIX C203_a C204_a 1.3803 1.5000 -0.1197 0.0200 DFIX C101 C102 1.3919 1.5000 -0.1081 0.0200 DFIX C103 C104 2.4435 2.3690 0.0745 0.0200 DANG O201_a C204_a 2.5459 2.3690 0.1770 0.0200 DANG O101 C102 2.4370 2.3690 0.0681 0.0200 DANG O101 C104 2.2264 2.3690 -0.1425 0.0200 DANG O211_b C214_b 0.0336 0.0100 SIMU U22 C203_a C214_b 0.0301 0.0100 SIMU U22 C204_a C214_b 0.0360 0.0100 SIMU U22 C213_b C214_b Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 44. 12. 9. 0. 0. 0. 48. 481. 696. 90. 0. rms sigma 0.020 0.020 0.020 0.000 0.000 0.000 0.010 0.005 0.006 0.010 0.000 rms deviation 0.059 0.086 0.090 0.000 0.000 0.000 0.008 0.002 0.005 0.008 0.000 GooF = S = 1.129; Restrained GooF = 1.128 for 1381 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1592 * P )^2 + 106.65 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.22903 0.00052 0.000 OSF 2 0.42068 0.01649 -0.021 FVAR 2 3 0.54876 0.00162 0.001 BASF 1 Mean shift/esd = 0.002 Maximum = -0.068 for x C203_a Max. shift = 0.002 A for C204_a Max. dU = 0.000 for C204_a Least-squares cycle 9 Maximum vector length = 424 Memory required = 16963 / 1599414 wR2 = 0.3764 before cycle 9 for 55332 data and 1119 / 1119 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 3.2283 3.3000 -0.0717 0.0200 BUMP C40 C42 1.9817 2.1000 -0.1183 0.0200 BUMP H10A H10G 3.2266 3.3000 -0.0734 0.0200 BUMP C13 C202_a 3.2283 3.3000 -0.0717 0.0200 BUMP C64 C202_a 3.2212 3.3000 -0.0788 0.0200 BUMP C65 C202_a 2.0206 2.1000 -0.0794 0.0200 BUMP H14 H20D_a 1.8692 2.1000 -0.2308 0.0200 BUMP H43 H20E_a 3.2082 3.3000 -0.0918 0.0200 BUMP C19 C203_a 3.2315 3.3000 -0.0685 0.0200 BUMP C13 C212_b 3.2226 3.3000 -0.0774 0.0200 BUMP C65 C212_b 2.0205 2.1000 -0.0795 0.0200 BUMP H43 H21E_b 2.0172 2.1000 -0.0828 0.0200 BUMP H21B_b H21G_b 1.2760 1.4000 -0.1240 0.0200 DFIX O101 C101 1.3152 1.5000 -0.1848 0.0200 DFIX C203_a C204_a 1.3803 1.5000 -0.1197 0.0200 DFIX C101 C102 1.3919 1.5000 -0.1081 0.0200 DFIX C103 C104 2.4433 2.3690 0.0743 0.0200 DANG O201_a C204_a 2.5460 2.3690 0.1770 0.0200 DANG O101 C102 2.4370 2.3690 0.0681 0.0200 DANG O101 C104 2.2265 2.3690 -0.1425 0.0200 DANG O211_b C214_b 0.0336 0.0100 SIMU U22 C203_a C214_b 0.0302 0.0100 SIMU U22 C204_a C214_b 0.0361 0.0100 SIMU U22 C213_b C214_b Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 44. 12. 9. 0. 0. 0. 48. 481. 696. 90. 0. rms sigma 0.020 0.020 0.020 0.000 0.000 0.000 0.010 0.005 0.006 0.010 0.000 rms deviation 0.059 0.086 0.090 0.000 0.000 0.000 0.008 0.002 0.005 0.008 0.000 GooF = S = 1.129; Restrained GooF = 1.128 for 1381 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1592 * P )^2 + 106.65 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.22903 0.00052 0.000 OSF 2 0.42027 0.01649 -0.025 FVAR 2 3 0.54876 0.00162 0.000 BASF 1 Mean shift/esd = 0.002 Maximum = -0.068 for x C203_a Max. shift = 0.002 A for C204_a Max. dU = 0.000 for C204_a Least-squares cycle 10 Maximum vector length = 424 Memory required = 16963 / 1599414 wR2 = 0.3764 before cycle 10 for 55332 data and 1119 / 1119 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 3.2284 3.3000 -0.0716 0.0200 BUMP C40 C42 1.9817 2.1000 -0.1183 0.0200 BUMP H10A H10G 3.2268 3.3000 -0.0732 0.0200 BUMP C13 C202_a 3.2284 3.3000 -0.0716 0.0200 BUMP C64 C202_a 3.2209 3.3000 -0.0791 0.0200 BUMP C65 C202_a 2.0205 2.1000 -0.0795 0.0200 BUMP H14 H20D_a 1.8693 2.1000 -0.2307 0.0200 BUMP H43 H20E_a 3.2084 3.3000 -0.0916 0.0200 BUMP C19 C203_a 3.2313 3.3000 -0.0687 0.0200 BUMP C13 C212_b 3.2225 3.3000 -0.0775 0.0200 BUMP C65 C212_b 2.0203 2.1000 -0.0797 0.0200 BUMP H43 H21E_b 2.0174 2.1000 -0.0826 0.0200 BUMP H21B_b H21G_b 1.2760 1.4000 -0.1240 0.0200 DFIX O101 C101 1.3151 1.5000 -0.1849 0.0200 DFIX C203_a C204_a 1.3803 1.5000 -0.1197 0.0200 DFIX C101 C102 1.3919 1.5000 -0.1081 0.0200 DFIX C103 C104 2.4430 2.3690 0.0741 0.0200 DANG O201_a C204_a 2.5459 2.3690 0.1770 0.0200 DANG O101 C102 2.4370 2.3690 0.0681 0.0200 DANG O101 C104 2.2264 2.3690 -0.1425 0.0200 DANG O211_b C214_b 0.0337 0.0100 SIMU U22 C203_a C214_b 0.0303 0.0100 SIMU U22 C204_a C214_b 0.0361 0.0100 SIMU U22 C213_b C214_b Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 44. 12. 9. 0. 0. 0. 48. 481. 696. 90. 0. rms sigma 0.020 0.020 0.020 0.000 0.000 0.000 0.010 0.005 0.006 0.010 0.000 rms deviation 0.059 0.086 0.090 0.000 0.000 0.000 0.008 0.002 0.005 0.008 0.000 GooF = S = 1.129; Restrained GooF = 1.128 for 1381 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1592 * P )^2 + 106.65 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.22904 0.00052 0.004 OSF 2 0.41996 0.01650 -0.019 FVAR 2 3 0.54877 0.00162 0.003 BASF 1 Mean shift/esd = 0.002 Maximum = -0.062 for x C203_a Max. shift = 0.002 A for C204_a Max. dU = 0.000 for C204_a Largest correlation matrix elements 0.907 U11 C21 / U11 C20 0.854 U11 C66 / U11 C65 0.839 U11 C70 / U11 C69 0.894 U11 C18 / U11 C17 0.853 U11 C22 / U11 C18 0.837 U11 C19 / U11 C18 0.884 y C25 / y C24 0.850 U11 C62 / U11 C61 0.836 U11 C66 / U11 C61 0.866 U11 C65 / U11 C64 0.850 U11 C64 / U11 C63 0.834 z C13 / z C12 0.864 U11 C20 / U11 C19 0.847 U11 C63 / U11 C62 0.825 U11 C72 / U11 C67 0.860 z C67 / x C67 0.841 y C91 / x C91 0.817 U11 C24 / U11 C23 0.858 U11 C22 / U11 C17 0.841 U11 C22 / U11 C21 0.811 U11 O211_b / U11 C211_b 0.855 U11 C21 / U11 C19 0.841 U11 C27 / U11 C26 -0.811 z C41 / y C41 Idealized hydrogen atom generation before cycle 11 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C3 ** H3 0.5571 0.5701 0.4187 43 0.950 0.000 C3 C4 C2 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C4 ** H4 0.3889 0.5817 0.3473 43 0.950 0.000 C4 C5 C3 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C5 ** H5 0.4033 0.7134 0.3162 43 0.950 0.000 C5 C4 C1 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C7 ** H7 0.6441 0.5962 0.2548 43 0.950 0.000 C7 C6 C8 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C8 ** H8 0.7656 0.7242 0.2724 43 0.950 0.000 C8 C9 C7 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C9 ** H9 0.9195 0.7112 0.3477 43 0.950 0.000 C9 C8 C10 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C10 ** H10 0.9065 0.5717 0.3785 43 0.950 0.000 C10 C6 C9 H12 0.5087 0.9944 0.3826 43 0.950 0.000 C12 C13 C11 H13 0.3080 1.0517 0.3946 43 0.950 0.000 C13 C12 C14 H14 0.0935 0.9884 0.4099 43 0.950 0.000 C14 C15 C13 H15 0.1028 0.8527 0.4118 43 0.950 0.000 C15 C16 C14 H16 0.3104 0.7963 0.3997 43 0.950 0.000 C16 C15 C11 H18 0.8753 0.8521 0.3376 43 0.950 0.000 C18 C17 C19 H19 0.9478 0.8839 0.2601 43 0.950 0.000 C19 C20 C18 H20 0.7871 0.9095 0.2021 43 0.950 0.000 C20 C19 C21 H21 0.5511 0.9069 0.2118 43 0.950 0.000 C21 C20 C22 H22 0.4519 0.8766 0.2894 43 0.950 0.000 C22 C21 C17 H24 0.4173 0.7220 0.4771 43 0.950 0.000 C24 C23 C25 H25 0.2750 0.7096 0.5470 43 0.950 0.000 C25 C24 C26 H26 0.3984 0.7005 0.6227 43 0.950 0.000 C26 C27 C25 H27 0.6316 0.7028 0.6324 43 0.950 0.000 C27 C26 C28 H28 0.7845 0.7152 0.5614 43 0.950 0.000 C28 C23 C27 H30 0.7630 0.5773 0.4972 43 0.950 0.000 C30 C29 C31 H31 0.9640 0.4969 0.5011 43 0.950 0.000 C31 C32 C30 H32 1.1735 0.5332 0.4723 43 0.950 0.000 C32 C31 C33 H33 1.1965 0.6528 0.4377 43 0.950 0.000 C33 C34 C32 H34 1.0081 0.7364 0.4323 43 0.950 0.000 C34 C33 C29 H36 0.4303 0.4308 0.3482 43 0.950 0.000 C36 C35 C37 H37 0.3153 0.4108 0.4187 43 0.950 0.000 C37 C36 C38 H38 0.4432 0.4070 0.4931 43 0.950 0.000 C38 C39 C37 H39 0.6877 0.4228 0.4945 43 0.950 0.000 C39 C38 C40 H40 0.8058 0.4437 0.4212 43 0.950 0.000 C40 C35 C39 H42 0.8194 0.3109 0.3633 43 0.950 0.000 C42 C43 C41 H43 1.0244 0.2709 0.3649 43 0.950 0.000 C43 C42 C44 H44 1.2306 0.3075 0.3364 43 0.950 0.000 C44 C43 C45 H45 1.2117 0.4305 0.2949 43 0.950 0.000 C45 C46 C44 H46 0.9895 0.4859 0.2911 43 0.950 0.000 C46 C41 C45 ** Bond(s) to Fe51 ignored in idealizing H-atoms attached to C53 ** H53 0.6703 0.2402 0.0899 43 0.950 0.000 C53 C52 C54 ** Bond(s) to Fe51 ignored in idealizing H-atoms attached to C54 ** H54 0.6097 0.1955 0.1753 43 0.950 0.000 C54 C55 C53 ** Bond(s) to Fe51 ignored in idealizing H-atoms attached to C55 ** H55 0.8107 0.1065 0.2053 43 0.950 0.000 C55 C54 C51 ** Bond(s) to Fe51 ignored in idealizing H-atoms attached to C57 ** H57 0.8577 0.2785 0.2511 43 0.950 0.000 C57 C58 C56 ** Bond(s) to Fe51 ignored in idealizing H-atoms attached to C58 ** H58 1.0924 0.2270 0.2334 43 0.950 0.000 C58 C57 C59 ** Bond(s) to Fe51 ignored in idealizing H-atoms attached to C59 ** H59 1.1591 0.2750 0.1504 43 0.950 0.000 C59 C60 C58 ** Bond(s) to Fe51 ignored in idealizing H-atoms attached to C60 ** H60 0.9728 0.3704 0.1208 43 0.950 0.000 C60 C56 C59 H62 1.2985 0.1459 0.1684 43 0.950 0.000 C62 C61 C63 H63 1.4361 0.1439 0.2365 43 0.950 0.000 C63 C64 C62 H64 1.3884 0.0616 0.2970 43 0.950 0.000 C64 C63 C65 H65 1.2036 -0.0159 0.2808 43 0.950 0.000 C65 C66 C64 H66 1.0613 -0.0183 0.2189 43 0.950 0.000 C66 C65 C61 H68 1.1616 -0.0882 0.1390 43 0.950 0.000 C68 C67 C69 H69 1.0594 -0.2089 0.1241 43 0.950 0.000 C69 C70 C68 H70 0.8299 -0.2178 0.0949 43 0.950 0.000 C70 C71 C69 H71 0.6927 -0.1128 0.0791 43 0.950 0.000 C71 C70 C72 H72 0.7901 0.0089 0.0936 43 0.950 0.000 C72 C71 C67 H74 1.1465 0.2927 0.0569 43 0.950 0.000 C74 C73 C75 H75 1.1602 0.4208 0.0364 43 0.950 0.000 C75 C76 C74 H76 0.9787 0.4765 -0.0072 43 0.950 0.000 C76 C77 C75 H77 0.7892 0.4074 -0.0305 43 0.950 0.000 C77 C76 C78 H78 0.7681 0.2743 -0.0110 43 0.950 0.000 C78 C73 C77 H80 0.9886 0.1209 -0.0543 43 0.950 0.000 C80 C79 C81 H81 0.8415 0.0597 -0.1118 43 0.950 0.000 C81 C82 C80 H82 0.6093 0.0272 -0.0958 43 0.950 0.000 C82 C81 C83 H83 0.5246 0.0559 -0.0201 43 0.950 0.000 C83 C84 C82 H84 0.6646 0.1149 0.0373 43 0.950 0.000 C84 C83 C79 H86 0.9914 0.4740 0.2103 43 0.950 0.000 C86 C85 C87 H87 1.0921 0.5932 0.2021 43 0.950 0.000 C87 C88 C86 H88 0.9669 0.6921 0.1675 43 0.950 0.000 C88 C87 C89 H89 0.7277 0.6703 0.1412 43 0.950 0.000 C89 C90 C88 H90 0.6233 0.5528 0.1485 43 0.950 0.000 C90 C89 C85 H92 0.4771 0.3167 0.1711 43 0.950 0.000 C92 C91 C93 H93 0.3347 0.2817 0.0993 43 0.950 0.000 C93 C94 C92 H94 0.3915 0.3332 0.0213 43 0.950 0.000 C94 C95 C93 H95 0.5728 0.4106 0.0165 43 0.950 0.000 C95 C94 C96 H96 0.7222 0.4501 0.0830 43 0.950 0.000 C96 C91 C95 H10A 0.3267 0.8197 0.1722 23 0.990 0.000 C101 O101 C102 H10B 0.2460 0.7470 0.1533 23 0.990 0.000 C101 O101 C102 H10C 0.3975 0.7827 0.1059 33 0.980 0.000 C102 C101 H10C H10D 0.4429 0.7010 0.1273 33 0.980 0.000 C102 C101 H10C H10E 0.5240 0.7763 0.1461 33 0.980 0.000 C102 C101 H10C H10F 0.1024 0.7651 0.2213 23 0.990 0.000 C103 O101 C104 H10G 0.1998 0.8388 0.2269 23 0.990 0.000 C103 O101 C104 H10H 0.0777 0.8005 0.2932 33 0.980 0.000 C104 C103 H10H H10I 0.2441 0.8183 0.3020 33 0.980 0.000 C104 C103 H10H H10J 0.1896 0.7318 0.2986 33 0.980 0.000 C104 C103 H10H H20A 0.9178 0.1570 0.3118 23 0.990 0.000 C201_a O201_a C202_a H20B 1.0019 0.0966 0.2799 23 0.990 0.000 C201_a O201_a C202_a H20C 1.1864 0.1172 0.3232 33 0.980 0.000 C202_a C201_a H20C_a H20D 1.1073 0.0836 0.3690 33 0.980 0.000 C202_a C201_a H20C_a H20E 1.0994 0.1730 0.3573 33 0.980 0.000 C202_a C201_a H20C_a H20F 0.7999 0.0323 0.2720 23 0.990 0.002 C203_a C204_a O201_a H20G 0.7151 0.0060 0.3174 23 0.990 0.002 C203_a C204_a O201_a H20H 0.5944 0.0776 0.2737 33 0.980 0.001 C204_a C203_a H20H_a H20I 0.7126 0.1435 0.2768 33 0.980 0.002 C204_a C203_a H20H_a H20J 0.6301 0.1193 0.3242 33 0.980 0.001 C204_a C203_a H20H_a H21A 0.9826 0.1317 0.2789 23 0.990 0.001 C211_b O211_b C212_b H21B 0.9479 0.0513 0.3040 23 0.990 0.001 C211_b O211_b C212_b H21C 1.1710 0.0883 0.3310 33 0.980 0.000 C212_b C211_b H21C_b H21D 1.0665 0.0961 0.3754 33 0.980 0.001 C212_b C211_b H21C_b H21E 1.1125 0.1704 0.3462 33 0.980 0.001 C212_b C211_b H21C_b H21F 0.6919 0.0929 0.3739 23 0.990 0.000 C213_b O211_b C214_b H21G 0.8109 0.0318 0.3574 23 0.990 0.000 C213_b O211_b C214_b H21H 0.6141 0.0233 0.2993 33 0.980 0.000 C214_b C213_b H21H_b H21I 0.7449 0.0622 0.2729 33 0.980 0.000 C214_b C213_b H21H_b H21J 0.6172 0.1138 0.2917 33 0.980 0.000 C214_b C213_b H21H_b 2005src1386r in P2(1) ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.55348 0.73846 0.37396 1.00000 0.04655 0.01329 0.03440 -0.00528 0.00867 -0.00028 0.03125 0.02419 0.00157 0.00077 0.00047 0.00000 0.00354 0.00231 0.00316 0.00226 0.00252 0.00216 0.00132 C2 0.59565 0.68836 0.41423 1.00000 0.04420 0.00832 0.03723 -0.00661 0.00920 0.00001 0.02974 0.02412 0.00159 0.00072 0.00048 0.00000 0.00354 0.00273 0.00248 0.00229 0.00221 0.00270 0.00133 C3 0.53699 0.61606 0.40157 1.00000 0.04270 0.00966 0.03540 -0.00745 0.01347 -0.00203 0.02898 0.02292 0.00150 0.00065 0.00047 0.00000 0.00345 0.00289 0.00301 0.00250 0.00226 0.00278 0.00141 H3 0.55708 0.57006 0.41868 1.00000 0.03478 0.00000 0.00000 C4 0.44634 0.62147 0.36086 1.00000 0.04575 0.01337 0.03384 -0.01215 0.01234 0.00028 0.03074 0.02453 0.00158 0.00075 0.00047 0.00000 0.00249 0.00311 0.00352 0.00300 0.00255 0.00267 0.00149 H4 0.38892 0.58166 0.34734 1.00000 0.03689 0.00000 0.00000 C5 0.45481 0.69436 0.34385 1.00000 0.04893 0.01501 0.03382 -0.00905 0.00981 0.00129 0.03240 0.02382 0.00150 0.00077 0.00048 0.00000 0.00266 0.00307 0.00345 0.00278 0.00261 0.00243 0.00142 H5 0.40333 0.71341 0.31621 1.00000 0.03888 0.00000 0.00000 C6 0.75439 0.55744 0.31787 1.00000 0.04523 0.01244 0.03812 -0.00331 0.01894 -0.00596 0.03154 0.02468 0.00157 0.00076 0.00048 0.00000 0.00371 0.00232 0.00368 0.00224 0.00293 0.00221 0.00149 C7 0.70832 0.60745 0.28118 1.00000 0.04817 0.01105 0.03741 -0.00369 0.01773 -0.00741 0.03185 0.02560 0.00162 0.00075 0.00049 0.00000 0.00398 0.00295 0.00288 0.00244 0.00273 0.00303 0.00154 H7 0.64410 0.59622 0.25480 1.00000 0.03822 0.00000 0.00000 C8 0.77708 0.67899 0.29119 1.00000 0.05077 0.00906 0.04168 -0.00445 0.01723 -0.00531 0.03349 0.02359 0.00162 0.00066 0.00050 0.00000 0.00376 0.00302 0.00334 0.00281 0.00267 0.00309 0.00163 H8 0.76564 0.72415 0.27244 1.00000 0.04019 0.00000 0.00000 C9 0.86404 0.67144 0.33322 1.00000 0.04986 0.01189 0.04316 -0.00719 0.01602 -0.00624 0.03465 0.02572 0.00162 0.00076 0.00050 0.00000 0.00261 0.00319 0.00386 0.00319 0.00288 0.00277 0.00160 H9 0.91952 0.71122 0.34770 1.00000 0.04158 0.00000 0.00000 C10 0.85668 0.59357 0.35137 1.00000 0.04570 0.01319 0.03947 -0.00463 0.01897 -0.00514 0.03240 0.02515 0.00157 0.00069 0.00049 0.00000 0.00278 0.00313 0.00382 0.00286 0.00287 0.00236 0.00150 H10 0.90652 0.57169 0.37848 1.00000 0.03888 0.00000 0.00000 C11 0.43114 0.88456 0.38988 1.00000 0.04090 0.01684 0.06377 0.00858 0.00816 0.00312 0.04036 0.01951 0.00165 0.00083 0.00018 0.00000 0.00328 0.00352 0.00489 0.00405 0.00318 0.00312 0.00188 C12 0.42561 0.96531 0.38863 1.00000 0.04327 0.01937 0.06935 0.01095 0.00994 0.00512 0.04382 0.02374 0.00171 0.00084 0.00036 0.00000 0.00405 0.00359 0.00502 0.00419 0.00400 0.00314 0.00203 H12 0.50871 0.99439 0.38260 1.00000 0.05258 0.00000 0.00000 C13 0.30891 0.99753 0.39563 1.00000 0.04524 0.02228 0.06986 0.01052 0.01167 0.00432 0.04558 0.02473 0.00149 0.00085 0.00041 0.00000 0.00438 0.00382 0.00508 0.00429 0.00422 0.00322 0.00209 H13 0.30801 1.05171 0.39465 1.00000 0.05470 0.00000 0.00000 C14 0.17914 0.96100 0.40480 1.00000 0.04459 0.02466 0.06725 0.00835 0.01406 0.00462 0.04523 0.02266 0.00173 0.00078 0.00034 0.00000 0.00419 0.00402 0.00505 0.00430 0.00418 0.00364 0.00212 H14 0.09348 0.98844 0.40987 1.00000 0.05427 0.00000 0.00000 C15 0.18518 0.88246 0.40592 1.00000 0.04301 0.02369 0.06696 0.00951 0.01690 0.00230 0.04422 0.02545 0.00173 0.00089 0.00041 0.00000 0.00388 0.00397 0.00502 0.00426 0.00410 0.00364 0.00207 H15 0.10279 0.85270 0.41177 1.00000 0.05306 0.00000 0.00000 C16 0.30843 0.85052 0.39862 1.00000 0.04296 0.02169 0.06497 0.00540 0.01518 0.00195 0.04291 0.02366 0.00157 0.00096 0.00035 0.00000 0.00357 0.00376 0.00501 0.00419 0.00390 0.00332 0.00200 H16 0.31039 0.79635 0.39972 1.00000 0.05149 0.00000 0.00000 C17 0.66383 0.86089 0.32076 1.00000 0.09687 0.02691 0.05204 -0.00330 0.02797 -0.01671 0.05804 0.02797 0.00232 0.00032 0.00060 0.00000 0.00672 0.00465 0.00328 0.00390 0.00359 0.00498 0.00242 C18 0.80695 0.86316 0.31247 1.00000 0.09691 0.02532 0.05366 -0.00321 0.03412 -0.01758 0.05793 0.02927 0.00225 0.00055 0.00060 0.00000 0.00666 0.00479 0.00422 0.00418 0.00396 0.00509 0.00251 H18 0.87533 0.85205 0.33765 1.00000 0.06952 0.00000 0.00000 C19 0.84916 0.88186 0.26691 1.00000 0.10470 0.02457 0.05368 -0.00528 0.03247 -0.01548 0.06032 0.02897 0.00221 0.00061 0.00058 0.00000 0.00697 0.00483 0.00462 0.00438 0.00413 0.00523 0.00261 H19 0.94781 0.88389 0.26012 1.00000 0.07239 0.00000 0.00000 C20 0.75414 0.89669 0.23327 1.00000 0.10982 0.03219 0.05578 -0.00914 0.02769 -0.01349 0.06538 0.03163 0.00256 0.00062 0.00067 0.00000 0.00719 0.00505 0.00445 0.00445 0.00447 0.00548 0.00271 H20 0.78714 0.90949 0.20215 1.00000 0.07845 0.00000 0.00000 C21 0.61264 0.89544 0.23885 1.00000 0.11040 0.03806 0.05434 -0.00654 0.02320 -0.01632 0.06715 0.03340 0.00257 0.00075 0.00066 0.00000 0.00706 0.00516 0.00401 0.00436 0.00461 0.00549 0.00268 H21 0.55114 0.90686 0.21179 1.00000 0.08058 0.00000 0.00000 C22 0.55140 0.87759 0.28389 1.00000 0.10489 0.03546 0.05207 -0.00165 0.02168 -0.01726 0.06372 0.03049 0.00249 0.00068 0.00060 0.00000 0.00686 0.00495 0.00375 0.00425 0.00410 0.00527 0.00255 H22 0.45187 0.87661 0.28938 1.00000 0.07646 0.00000 0.00000 C23 0.60265 0.71918 0.51647 1.00000 0.06905 0.02244 0.04091 -0.01497 0.02063 -0.00755 0.04372 0.02539 0.00195 0.00023 0.00053 0.00000 0.00490 0.00435 0.00301 0.00352 0.00356 0.00429 0.00208 C24 0.45933 0.71808 0.50878 1.00000 0.06791 0.03275 0.04097 -0.01557 0.02752 -0.00500 0.04664 0.02788 0.00195 0.00055 0.00056 0.00000 0.00480 0.00464 0.00369 0.00395 0.00371 0.00463 0.00220 H24 0.41730 0.72204 0.47710 1.00000 0.05597 0.00000 0.00000 C25 0.37636 0.71088 0.54932 1.00000 0.07167 0.03687 0.04326 -0.01463 0.02497 -0.00467 0.05009 0.02897 0.00210 0.00066 0.00054 0.00000 0.00513 0.00482 0.00406 0.00420 0.00380 0.00473 0.00230 H25 0.27501 0.70964 0.54699 1.00000 0.06011 0.00000 0.00000 C26 0.45301 0.70549 0.59453 1.00000 0.07512 0.03721 0.04399 -0.01151 0.02112 -0.01180 0.05168 0.02750 0.00210 0.00052 0.00056 0.00000 0.00537 0.00483 0.00378 0.00423 0.00425 0.00489 0.00236 H26 0.39845 0.70054 0.62274 1.00000 0.06202 0.00000 0.00000 C27 0.59025 0.70673 0.60059 1.00000 0.07518 0.02911 0.04231 -0.01391 0.01975 -0.01039 0.04847 0.02878 0.00210 0.00062 0.00057 0.00000 0.00544 0.00465 0.00351 0.00405 0.00414 0.00478 0.00230 H27 0.63162 0.70281 0.63236 1.00000 0.05816 0.00000 0.00000 C28 0.68315 0.71409 0.55917 1.00000 0.07433 0.02109 0.04254 -0.01183 0.01908 -0.00819 0.04561 0.02696 0.00205 0.00055 0.00053 0.00000 0.00522 0.00449 0.00322 0.00391 0.00379 0.00453 0.00219 H28 0.78451 0.71521 0.56139 1.00000 0.05473 0.00000 0.00000 C29 0.86220 0.66556 0.46421 1.00000 0.04508 0.01040 0.05125 0.00201 0.01018 0.00122 0.03539 0.01330 0.00153 0.00072 0.00026 0.00000 0.00351 0.00327 0.00474 0.00362 0.00323 0.00298 0.00180 C30 0.85103 0.59402 0.48472 1.00000 0.04704 0.01038 0.05367 0.00042 0.00864 0.00258 0.03688 0.01930 0.00167 0.00073 0.00038 0.00000 0.00423 0.00343 0.00486 0.00358 0.00385 0.00306 0.00195 H30 0.76302 0.57731 0.49715 1.00000 0.04425 0.00000 0.00000 C31 0.97207 0.54605 0.48698 1.00000 0.05078 0.01403 0.06017 -0.00265 0.00792 0.00537 0.04153 0.02116 0.00169 0.00081 0.00043 0.00000 0.00459 0.00371 0.00500 0.00371 0.00407 0.00324 0.00206 H31 0.96398 0.49690 0.50114 1.00000 0.04983 0.00000 0.00000 C32 1.09395 0.56682 0.47037 1.00000 0.05172 0.01720 0.06118 -0.00332 0.01199 0.01025 0.04314 0.02012 0.00174 0.00084 0.00039 0.00000 0.00438 0.00381 0.00502 0.00383 0.00412 0.00364 0.00209 H32 1.17352 0.53324 0.47235 1.00000 0.05177 0.00000 0.00000 C33 1.10694 0.63794 0.44986 1.00000 0.04716 0.01842 0.05546 -0.00158 0.01216 0.00655 0.04011 0.02177 0.00168 0.00081 0.00043 0.00000 0.00406 0.00390 0.00491 0.00378 0.00406 0.00342 0.00202 H33 1.19648 0.65276 0.43773 1.00000 0.04814 0.00000 0.00000 C34 0.99608 0.68751 0.44643 1.00000 0.04533 0.01415 0.05406 -0.00070 0.01305 0.00311 0.03759 0.01991 0.00159 0.00079 0.00040 0.00000 0.00373 0.00368 0.00483 0.00370 0.00380 0.00318 0.00194 H34 1.00806 0.73639 0.43227 1.00000 0.04511 0.00000 0.00000 C35 0.62554 0.43921 0.37821 1.00000 0.05890 0.00197 0.03258 -0.00045 0.01124 -0.00347 0.03094 0.02284 0.00169 0.00022 0.00046 0.00000 0.00441 0.00355 0.00267 0.00316 0.00313 0.00360 0.00176 C36 0.48369 0.42940 0.37807 1.00000 0.06017 0.00549 0.03540 -0.00208 0.01470 -0.00786 0.03340 0.02489 0.00173 0.00043 0.00049 0.00000 0.00439 0.00367 0.00337 0.00346 0.00323 0.00380 0.00185 H36 0.43028 0.43083 0.34824 1.00000 0.04008 0.00000 0.00000 C37 0.41593 0.41755 0.41956 1.00000 0.06334 0.00849 0.03553 -0.00740 0.01752 -0.00886 0.03544 0.02462 0.00179 0.00052 0.00046 0.00000 0.00463 0.00377 0.00365 0.00360 0.00327 0.00396 0.00192 H37 0.31530 0.41075 0.41868 1.00000 0.04252 0.00000 0.00000 C38 0.49159 0.41513 0.46385 1.00000 0.06714 0.01036 0.03563 -0.00618 0.01843 -0.00664 0.03734 0.02450 0.00176 0.00047 0.00049 0.00000 0.00482 0.00383 0.00340 0.00362 0.00368 0.00410 0.00198 H38 0.44322 0.40696 0.49309 1.00000 0.04481 0.00000 0.00000 C39 0.63464 0.42456 0.46457 1.00000 0.06574 0.00711 0.03381 -0.00402 0.01467 -0.00567 0.03526 0.02560 0.00178 0.00053 0.00049 0.00000 0.00478 0.00380 0.00320 0.00352 0.00366 0.00399 0.00195 H39 0.68771 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-0.00264 0.03010 0.00644 0.00042 0.00020 0.00013 0.00000 0.00206 0.00144 0.00169 0.00132 0.00142 0.00138 0.00073 P3 0.71139 0.45546 0.31978 1.00000 0.04470 0.01035 0.03733 -0.00222 0.01033 0.00065 0.03059 0.00668 0.00043 0.00020 0.00013 0.00000 0.00206 0.00143 0.00165 0.00133 0.00142 0.00139 0.00073 P51 1.05407 0.06887 0.12695 1.00000 0.07762 0.01514 0.02878 0.00205 0.00465 -0.00216 0.04045 0.00750 0.00052 0.00023 0.00013 0.00000 0.00270 0.00168 0.00170 0.00140 0.00159 0.00165 0.00088 P52 0.95656 0.17221 0.04317 1.00000 0.04865 0.01558 0.03356 0.00175 0.00751 0.00223 0.03246 0.00686 0.00043 0.00021 0.00013 0.00000 0.00209 0.00163 0.00166 0.00134 0.00145 0.00147 0.00076 P53 0.71504 0.41039 0.18665 1.00000 0.06214 0.02124 0.03398 -0.00572 0.01127 -0.00140 0.03891 0.00736 0.00048 0.00024 0.00013 0.00000 0.00247 0.00172 0.00168 0.00150 0.00157 0.00159 0.00084 Fe1 0.65598 0.64752 0.34709 1.00000 0.04974 0.00866 0.03508 -0.00053 0.01349 -0.00273 0.03089 0.00383 0.00023 0.00013 0.00007 0.00000 0.00120 0.00087 0.00096 0.00078 0.00086 0.00084 0.00044 Fe51 0.88451 0.23581 0.15960 1.00000 0.06855 0.01703 0.03293 -0.00524 0.01269 -0.00821 0.03926 0.00402 0.00026 0.00014 0.00007 0.00000 0.00156 0.00096 0.00100 0.00084 0.00095 0.00098 0.00053 Ni1 0.75029 0.84523 0.44123 1.00000 0.03656 0.01094 0.05574 -0.00330 0.00732 -0.00210 0.03428 0.00361 0.00020 0.00013 0.00007 0.00000 0.00103 0.00078 0.00111 0.00078 0.00080 0.00076 0.00041 Ni51 1.15117 0.10995 0.06124 1.00000 0.05247 0.01345 0.04068 0.00327 0.00446 -0.00102 0.03547 0.00375 0.00023 0.00013 0.00007 0.00000 0.00121 0.00086 0.00097 0.00075 0.00083 0.00081 0.00043 Ni99 0.57536 0.41157 0.25364 1.00000 0.04488 0.01649 0.03418 -0.00028 0.00805 -0.00283 0.03170 0.00353 0.00021 0.00013 0.00006 0.00000 0.00114 0.00086 0.00089 0.00073 0.00075 0.00080 0.00041 Br1 0.78504 0.97114 0.42142 1.00000 0.05939 0.01306 0.08331 0.00264 -0.01292 -0.00375 0.05226 0.00331 0.00020 0.00012 0.00007 0.00000 0.00113 0.00071 0.00123 0.00074 0.00090 0.00072 0.00047 Br2 0.90306 0.85009 0.51110 1.00000 0.04602 0.01447 0.05229 -0.00781 0.00624 -0.00173 0.03749 0.00291 0.00016 0.00012 0.00006 0.00000 0.00091 0.00064 0.00086 0.00061 0.00066 0.00063 0.00035 Br51 1.34977 0.03241 0.08067 1.00000 0.06207 0.01949 0.06361 0.00492 -0.00339 0.00246 0.04851 0.00343 0.00020 0.00012 0.00006 0.00000 0.00112 0.00075 0.00105 0.00072 0.00083 0.00073 0.00043 Br52 1.24829 0.15457 -0.00908 1.00000 0.05594 0.04753 0.05965 0.01952 0.01972 0.01117 0.05398 0.00397 0.00019 0.00014 0.00006 0.00000 0.00111 0.00106 0.00103 0.00086 0.00080 0.00087 0.00047 Br98 0.54292 0.28377 0.27585 1.00000 0.08260 0.01376 0.04217 -0.00197 0.01611 -0.01059 0.04587 0.00318 0.00021 0.00012 0.00005 0.00000 0.00129 0.00068 0.00082 0.00060 0.00078 0.00074 0.00043 Br99 0.40250 0.50217 0.22900 1.00000 0.05327 0.02860 0.05720 0.00613 0.00677 0.00237 0.04625 0.00337 0.00019 0.00013 0.00006 0.00000 0.00105 0.00082 0.00097 0.00073 0.00077 0.00074 0.00040 C101 0.33426 0.76335 0.17103 1.00000 0.10979 0.10238 0.11170 0.00722 0.00255 -0.00307 0.10798 0.04198 0.00197 0.00151 0.00065 0.00000 0.00627 0.00646 0.00592 0.00529 0.00472 0.00528 0.00431 H10A 0.32675 0.81966 0.17220 1.00000 0.12958 0.00000 0.00000 H10B 0.24596 0.74701 0.15328 1.00000 0.12958 0.00000 0.00000 C102 0.43172 0.75527 0.13498 1.00000 0.10114 0.09782 0.11313 -0.01081 0.00037 0.00404 0.10410 0.04252 0.00249 0.00159 0.00071 0.00000 0.00787 0.00830 0.00717 0.00686 0.00563 0.00689 0.00519 H10C 0.39746 0.78271 0.10594 1.00000 0.15615 0.00000 0.00000 H10D 0.44291 0.70105 0.12732 1.00000 0.15615 0.00000 0.00000 H10E 0.52398 0.77634 0.14610 1.00000 0.15615 0.00000 0.00000 C103 0.19252 0.78453 0.23640 1.00000 0.11653 0.10911 0.12079 0.00938 0.00575 -0.00273 0.11544 0.04979 0.00256 0.00170 0.00070 0.00000 0.00637 0.00656 0.00597 0.00536 0.00485 0.00523 0.00443 H10F 0.10236 0.76510 0.22131 1.00000 0.13852 0.00000 0.00000 H10G 0.19982 0.83881 0.22688 1.00000 0.13852 0.00000 0.00000 C104 0.17465 0.78374 0.28623 1.00000 0.13939 0.13709 0.13164 0.00028 0.01399 0.00307 0.13583 0.04585 0.00213 0.00162 0.00066 0.00000 0.00858 0.00886 0.00680 0.00703 0.00639 0.00717 0.00570 H10H 0.07770 0.80053 0.29318 1.00000 0.20374 0.00000 0.00000 H10I 0.24405 0.81830 0.30199 1.00000 0.20374 0.00000 0.00000 H10J 0.18963 0.73185 0.29860 1.00000 0.20374 0.00000 0.00000 O101 0.30157 0.74686 0.21427 1.00000 0.11290 0.10353 0.11498 0.01346 0.00350 -0.00380 0.11048 0.03337 0.00190 0.00110 0.00058 0.00000 0.00592 0.00608 0.00557 0.00487 0.00447 0.00481 0.00409 C201_a 0.97457 0.10940 0.31324 0.41996 0.08881 0.08060 0.08612 -0.00193 0.01943 -0.00153 0.08481 0.04415 0.00214 0.00165 0.00103 0.01650 0.00476 0.00492 0.00470 0.00383 0.00365 0.00368 0.00353 H20A_a 0.91777 0.15702 0.31176 0.41996 0.10177 0.01650 0.00000 H20B_a 1.00187 0.09659 0.27988 0.41996 0.10177 0.01650 0.00000 C202_a 1.10222 0.12179 0.34309 0.41996 0.09510 0.09154 0.09779 -0.00121 0.01386 -0.00418 0.09458 0.03532 0.00189 0.00094 0.00065 0.01650 0.00589 0.00650 0.00633 0.00554 0.00488 0.00491 0.00433 H20C_a 1.18640 0.11719 0.32316 0.41996 0.14186 0.01650 0.00000 H20D_a 1.10734 0.08360 0.36901 0.41996 0.14186 0.01650 0.00000 H20E_a 1.09941 0.17297 0.35732 0.41996 0.14186 0.01650 0.00000 C203_a 0.76915 0.04937 0.30423 0.41996 0.08703 0.07484 0.07614 -0.00053 0.01898 -0.00087 0.07898 0.04092 0.00235 0.00095 0.00113 0.01650 0.00491 0.00520 0.00492 0.00416 0.00393 0.00385 0.00365 H20F_a 0.79986 0.03229 0.27204 0.41996 0.09477 0.01650 0.00000 H20G_a 0.71509 0.00596 0.31741 0.41996 0.09477 0.01650 0.00000 C204_a 0.67026 0.10071 0.29406 0.41996 0.08198 0.07148 0.06530 -0.00222 0.02379 -0.00337 0.07245 0.03609 0.00181 0.00148 0.00088 0.01650 0.00596 0.00654 0.00621 0.00553 0.00507 0.00491 0.00431 H20H_a 0.59435 0.07763 0.27366 0.41996 0.10867 0.01650 0.00000 H20I_a 0.71264 0.14347 0.27675 0.41996 0.10867 0.01650 0.00000 H20J_a 0.63011 0.11927 0.32418 0.41996 0.10867 0.01650 0.00000 O201_a 0.89066 0.05029 0.33137 0.41996 0.08953 0.07936 0.08410 -0.00168 0.01727 -0.00035 0.08401 0.04606 0.00256 0.00158 0.00110 0.01650 0.00458 0.00474 0.00447 0.00361 0.00345 0.00348 0.00344 C211_b 0.96572 0.10619 0.31018 0.58004 0.08940 0.08022 0.08609 -0.00170 0.02069 -0.00180 0.08484 0.04418 0.00184 0.00203 0.00081 0.01650 0.00472 0.00494 0.00467 0.00383 0.00350 0.00375 0.00350 H21A_b 0.98257 0.13172 0.27891 0.58004 0.10181 0.01650 0.00000 H21B_b 0.94785 0.05132 0.30399 0.58004 0.10181 0.01650 0.00000 C212_b 1.08911 0.11606 0.34343 0.58004 0.09620 0.09398 0.09978 -0.00111 0.01384 -0.00030 0.09642 0.03803 0.00204 0.00109 0.00061 0.01650 0.00545 0.00653 0.00623 0.00550 0.00477 0.00532 0.00424 H21C_b 1.17099 0.08831 0.33101 0.58004 0.14463 0.01650 0.00000 H21D_b 1.06647 0.09605 0.37541 0.58004 0.14463 0.01650 0.00000 H21E_b 1.11253 0.17042 0.34615 0.58004 0.14463 0.01650 0.00000 C213_b 0.75599 0.07790 0.34780 0.58004 0.08790 0.07729 0.07959 -0.00166 0.01731 0.00046 0.08127 0.04099 0.00253 0.00113 0.00080 0.01650 0.00476 0.00493 0.00459 0.00384 0.00360 0.00374 0.00352 H21F_b 0.69189 0.09289 0.37394 0.58004 0.09752 0.01650 0.00000 H21G_b 0.81088 0.03177 0.35744 0.58004 0.09752 0.01650 0.00000 C214_b 0.67570 0.06843 0.29840 0.58004 0.07159 0.04113 0.05303 0.01111 0.03057 0.01010 0.05462 0.03548 0.00188 0.00160 0.00087 0.01650 0.00602 0.00628 0.00544 0.00516 0.00464 0.00490 0.00400 H21H_b 0.61408 0.02331 0.29934 0.58004 0.08193 0.01650 0.00000 H21I_b 0.74489 0.06216 0.27286 0.58004 0.08193 0.01650 0.00000 H21J_b 0.61722 0.11379 0.29166 0.58004 0.08193 0.01650 0.00000 O211_b 0.84693 0.13989 0.33305 0.58004 0.09103 0.08009 0.08702 -0.00279 0.01896 -0.00122 0.08569 0.03396 0.00182 0.00121 0.00081 0.01650 0.00461 0.00483 0.00457 0.00371 0.00354 0.00355 0.00345 Final Structure Factor Calculation for 2005src1386r in P2(1) Total number of l.s. parameters = 1119 Maximum vector length = 511 Memory required = 15846 / 28112 wR2 = 0.3764 before cycle 11 for 55332 data and 2 / 1119 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 3.2284 3.3000 -0.0716 0.0200 BUMP C40 C42 1.9816 2.1000 -0.1184 0.0200 BUMP H10A H10G 3.2270 3.3000 -0.0730 0.0200 BUMP C13 C202_a 3.2286 3.3000 -0.0714 0.0200 BUMP C64 C202_a 3.2206 3.3000 -0.0794 0.0200 BUMP C65 C202_a 2.0204 2.1000 -0.0796 0.0200 BUMP H14 H20D_a 1.8695 2.1000 -0.2305 0.0200 BUMP H43 H20E_a 3.2085 3.3000 -0.0915 0.0200 BUMP C19 C203_a 3.2309 3.3000 -0.0691 0.0200 BUMP C13 C212_b 3.2228 3.3000 -0.0772 0.0200 BUMP C65 C212_b 2.0202 2.1000 -0.0798 0.0200 BUMP H43 H21E_b 2.0173 2.1000 -0.0827 0.0200 BUMP H21B_b H21G_b 1.2760 1.4000 -0.1240 0.0200 DFIX O101 C101 1.3152 1.5000 -0.1848 0.0200 DFIX C203_a C204_a 1.3804 1.5000 -0.1196 0.0200 DFIX C101 C102 1.3919 1.5000 -0.1081 0.0200 DFIX C103 C104 2.4428 2.3690 0.0738 0.0200 DANG O201_a C204_a 2.5460 2.3690 0.1770 0.0200 DANG O101 C102 2.4370 2.3690 0.0681 0.0200 DANG O101 C104 2.2265 2.3690 -0.1425 0.0200 DANG O211_b C214_b 0.0337 0.0100 SIMU U22 C203_a C214_b 0.0303 0.0100 SIMU U22 C204_a C214_b 0.0362 0.0100 SIMU U22 C213_b C214_b Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 42. 12. 9. 0. 0. 0. 48. 481. 696. 90. 0. rms sigma 0.020 0.020 0.020 0.000 0.000 0.000 0.010 0.005 0.006 0.010 0.000 rms deviation 0.060 0.086 0.090 0.000 0.000 0.000 0.008 0.002 0.005 0.008 0.000 GooF = S = 1.129; Restrained GooF = 1.128 for 1379 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1592 * P )^2 + 106.65 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 RMS deviation from FLAT planes = 0.0023 for 84 atoms R1 = 0.1364 for 40394 Fo > 4sig(Fo) and 0.1816 for all 55332 data wR2 = 0.3764, GooF = S = 1.129, Restrained GooF = 1.128 for all data Flack x parameter = 0.4520 with esd 0.0157 Expected values are 0 (within 3 esd's) for correct and +1 for inverted absolute structure. Note that this rough estimate ignores correlation with other parameters; if the above value differs significantly from zero, it is ESSENTIAL to test the inverted structure or refine x as a full-matrix parameter using TWIN and BASF ** Possible racemic twin or wrong absolute structure - try TWIN refinement ** Occupancy sum of asymmetric unit = 119.00 for non-hydrogen and 94.00 for hydrogen atoms Principal mean square atomic displacements U 0.0499 0.0319 0.0120 C1 0.0494 0.0331 0.0068 C2 0.0522 0.0271 0.0076 C3 0.0529 0.0324 0.0069 C4 0.0526 0.0339 0.0107 C5 0.0599 0.0233 0.0114 C6 0.0607 0.0252 0.0096 C7 0.0629 0.0293 0.0082 C8 0.0626 0.0313 0.0101 C9 0.0608 0.0242 0.0122 C10 0.0669 0.0390 0.0152 C11 0.0739 0.0408 0.0167 C12 0.0753 0.0415 0.0199 C13 0.0740 0.0389 0.0228 C14 0.0755 0.0356 0.0216 C15 0.0715 0.0362 0.0210 C16 0.1108 0.0406 0.0227 C17 0.1157 0.0378 0.0202 C18 0.1202 0.0391 0.0217 C19 0.1215 0.0459 0.0287 C20 0.1201 0.0470 0.0343 C21 0.1141 0.0463 0.0308 C22 0.0809 0.0364 0.0138 C23 0.0855 0.0381 0.0163 C24 0.0863 0.0425 0.0214 C25 0.0883 0.0385 0.0283 C26 0.0863 0.0388 0.0203 C27 0.0836 0.0374 0.0158 C28 0.0571 0.0387 0.0103 C29 0.0579 0.0425 0.0102 C30 0.0630 0.0487 0.0130 C31 0.0674 0.0485 0.0135 C32 0.0624 0.0414 0.0165 C33 0.0616 0.0375 0.0137 C34 0.0620 0.0291 0.0018 C35 0.0664 0.0294 0.0044 C36 0.0719 0.0282 0.0062 C37 0.0749 0.0283 0.0088 C38 0.0706 0.0289 0.0063 C39 0.0660 0.0316 0.0075 C40 0.0608 0.0411 0.0283 C41 0.0645 0.0471 0.0271 C42 0.0719 0.0518 0.0390 C43 0.0706 0.0542 0.0366 C44 0.0635 0.0511 0.0379 C45 0.0610 0.0415 0.0380 C46 0.0826 0.0293 0.0155 C51 0.0749 0.0317 0.0143 C52 0.0741 0.0325 0.0153 C53 0.0794 0.0321 0.0150 C54 0.0840 0.0294 0.0167 C55 0.0623 0.0384 0.0146 C56 0.0600 0.0435 0.0168 C57 0.0632 0.0491 0.0218 C58 0.0687 0.0460 0.0221 C59 0.0688 0.0404 0.0172 C60 0.1655 0.0488 0.0176 C61 0.1670 0.0469 0.0153 C62 0.1732 0.0482 0.0203 C63 0.1803 0.0517 0.0258 C64 0.1852 0.0537 0.0258 C65 0.1802 0.0530 0.0191 C66 0.0868 0.0374 0.0129 C67 0.0874 0.0447 0.0090 C68 0.0896 0.0528 0.0084 C69 0.0910 0.0481 0.0076 C70 0.0898 0.0441 0.0116 C71 0.0864 0.0375 0.0120 C72 0.0717 0.0449 0.0180 C73 0.0761 0.0553 0.0183 C74 0.0813 0.0555 0.0200 C75 0.0873 0.0527 0.0214 C76 0.0850 0.0509 0.0198 C77 0.0781 0.0464 0.0183 C78 0.0630 0.0404 0.0249 C79 0.0643 0.0406 0.0287 C80 0.0684 0.0436 0.0293 C81 0.0677 0.0456 0.0261 C82 0.0676 0.0480 0.0224 C83 0.0623 0.0456 0.0226 C84 0.0685 0.0293 0.0226 C85 0.0687 0.0362 0.0215 C86 0.0732 0.0357 0.0217 C87 0.0752 0.0383 0.0236 C88 0.0753 0.0316 0.0237 C89 0.0739 0.0296 0.0236 C90 0.0657 0.0537 0.0283 C91 0.0653 0.0567 0.0318 C92 0.0675 0.0610 0.0278 C93 0.0694 0.0627 0.0234 C94 0.0659 0.0608 0.0247 C95 0.0658 0.0546 0.0241 C96 0.0547 0.0349 0.0120 P1 0.0471 0.0334 0.0098 P2 0.0504 0.0312 0.0101 P3 0.0778 0.0288 0.0147 P51 0.0508 0.0312 0.0153 P52 0.0650 0.0328 0.0189 P53 0.0563 0.0279 0.0085 Fe1 0.0728 0.0299 0.0150 Fe51 0.0575 0.0348 0.0106 Ni1 0.0531 0.0403 0.0130 Ni51 0.0481 0.0308 0.0162 Ni99 0.0915 0.0526 0.0127 Br1 0.0560 0.0436 0.0129 Br2 0.0687 0.0581 0.0188 Br51 0.0871 0.0421 0.0328 Br52 0.0881 0.0374 0.0122 Br98 0.0616 0.0499 0.0273 Br99 0.1167 0.1093 0.0980 C101 0.1201 0.1006 0.0916 C102 0.1260 0.1173 0.1030 C103 0.1463 0.1365 0.1247 C104 0.1245 0.1129 0.0940 O101 0.1038 0.0804 0.0703 C201_a 0.1077 0.0916 0.0845 C202_a 0.0983 0.0748 0.0639 C203_a 0.0965 0.0708 0.0500 C204_a 0.1011 0.0794 0.0715 O201_a 0.1053 0.0800 0.0693 C211_b 0.1085 0.0939 0.0869 C212_b 0.0984 0.0775 0.0679 C213_b 0.0952 0.0385 0.0301 C214_b 0.1049 0.0800 0.0721 O211_b Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.024 0.036 0.048 0.063 0.079 0.098 0.122 0.152 0.210 1.000 Number in group 5902. 5283. 5460. 5803. 5400. 5446. 5445. 5526. 5524. 5543. GooF 1.262 1.261 1.222 1.170 1.108 0.997 0.940 0.942 1.015 1.284 K 2.850 1.608 1.233 1.162 1.123 1.094 1.049 1.024 1.017 1.046 Resolution(A) 0.77 0.83 0.89 0.95 1.01 1.09 1.20 1.34 1.55 1.95 inf Number in group 5651. 5486. 5508. 5591. 5451. 5529. 5537. 5546. 5553. 5480. GooF 1.227 1.189 1.157 1.095 1.041 1.023 1.055 1.116 1.079 1.275 K 1.076 1.129 1.109 1.092 1.070 1.077 1.066 1.021 1.013 1.065 R1 0.414 0.347 0.268 0.209 0.166 0.146 0.135 0.118 0.105 0.115 Recommended weighting scheme: WGHT 0.1593 106.4982 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) -1 8 16 5923.32 138.48 8.56 0.035 1.35 4 3 -13 5170.14 119.73 8.36 0.033 1.54 -1 -8 16 5781.69 120.32 8.27 0.033 1.35 -4 3 13 4681.17 119.73 7.79 0.033 1.54 -4 -3 13 4587.37 181.79 7.70 0.040 1.54 -7 -3 0 3995.46 48.12 7.68 0.021 1.30 0 14 5 3715.04 28.28 7.47 0.016 1.22 -4 -3 13 4088.11 181.79 7.17 0.040 1.54 -1 9 -5 3333.01 67.71 7.10 0.025 1.80 7 -3 0 3425.28 48.12 7.07 0.021 1.30 4 -3 -13 3801.78 181.79 7.03 0.040 1.54 1 -9 5 3223.21 101.29 6.88 0.030 1.80 2 11 -2 3477.51 7.72 6.84 0.008 1.50 7 -2 -1 4803.17 499.89 6.75 0.067 1.32 -1 13 4 4354.80 370.36 6.75 0.057 1.31 -7 3 0 3073.94 47.66 6.74 0.021 1.30 4 -3 -13 4789.63 181.79 6.74 0.040 1.54 -7 -2 1 4643.42 499.90 6.64 0.067 1.32 1 -13 -4 3561.39 247.08 6.47 0.047 1.31 -1 13 4 3903.96 370.36 6.37 0.057 1.31 0 2 13 -25.54 7322.55 6.20 0.255 2.06 1 1 -12 17318.94 5097.65 6.18 0.213 2.23 -7 5 1 2816.78 153.89 6.07 0.037 1.25 -7 4 2 2596.98 75.49 5.99 0.026 1.28 0 -14 -5 2380.42 41.94 5.96 0.019 1.22 4 3 -13 3458.45 119.73 5.89 0.033 1.54 7 4 -2 2372.42 75.49 5.70 0.026 1.28 7 5 4 2028.90 16.23 5.60 0.012 1.22 -3 3 15 4932.99 955.76 5.58 0.092 1.55 -4 -2 13 3996.60 652.71 5.56 0.076 1.57 4 -2 -13 3912.35 652.71 5.54 0.076 1.57 1 1 -12 15942.38 5097.65 5.54 0.213 2.23 1 1 14 186.25 6014.19 5.48 0.231 1.91 2 3 -11 3055.64 449.33 5.39 0.063 2.09 0 -5 4 16061.72 5345.06 5.39 0.218 3.13 1 1 -12 16018.45 5097.65 5.37 0.213 2.23 -2 3 -19 3025.71 280.85 5.34 0.050 1.34 -7 -5 -1 1752.67 8.01 5.28 0.008 1.25 0 5 1 36706.62 14353.80 5.26 0.357 3.48 3 10 -14 1730.94 21.42 5.23 0.014 1.22 0 -9 -1 21506.18 8023.82 5.21 0.267 1.94 -2 3 -19 2490.23 280.85 5.17 0.050 1.34 2 3 19 2559.43 280.85 5.17 0.050 1.34 0 -5 -4 15105.51 5345.06 5.16 0.218 3.13 -6 -10 -3 2230.02 160.16 5.13 0.038 1.15 4 2 -13 3103.68 496.67 5.12 0.066 1.57 6 8 6 2014.79 131.14 5.10 0.034 1.22 6 10 3 2174.16 186.17 5.09 0.041 1.15 4 9 -31 2975.77 100.54 5.05 0.030 0.77 -3 3 15 4661.72 955.76 5.03 0.092 1.55 Bond lengths and angles C1 - Distance Angles C5 1.4467 (0.0194) C2 1.4612 (0.0192) 105.55 (1.16) P1 1.7816 (0.0137) 135.89 (1.10) 116.89 (0.98) Fe1 2.0152 (0.0135) 70.68 (0.75) 71.63 (0.76) 132.79 (0.80) C1 - C5 C2 P1 C2 - Distance Angles C3 1.4202 (0.0171) C1 1.4612 (0.0193) 104.84 (1.17) P2 1.7916 (0.0144) 138.60 (1.10) 116.30 (0.96) Fe1 2.0833 (0.0128) 65.71 (0.71) 66.64 (0.71) 126.46 (0.78) C2 - C3 C1 P2 C3 - Distance Angles C4 1.3898 (0.0199) C2 1.4202 (0.0171) 111.06 (1.18) Fe1 1.9806 (0.0129) 73.19 (0.80) 73.48 (0.78) H3 0.9500 124.47 124.47 120.45 C3 - C4 C2 Fe1 C4 - Distance Angles C5 1.3644 (0.0189) C3 1.3898 (0.0199) 107.56 (1.23) Fe1 2.0644 (0.0146) 70.30 (0.85) 66.69 (0.82) H4 0.9500 126.22 126.22 128.32 C4 - C5 C3 Fe1 C5 - Distance Angles C4 1.3644 (0.0189) C1 1.4467 (0.0194) 110.21 (1.27) Fe1 2.0554 (0.0140) 71.02 (0.87) 67.70 (0.79) H5 0.9500 124.89 124.90 128.02 C5 - C4 C1 Fe1 C6 - Distance Angles C7 1.3974 (0.0201) C10 1.4551 (0.0206) 111.68 (1.18) P3 1.8332 (0.0134) 124.71 (1.09) 123.14 (1.05) Fe1 2.0108 (0.0134) 70.36 (0.79) 72.80 (0.73) 130.51 (0.72) C6 - C7 C10 P3 C7 - Distance Angles C6 1.3974 (0.0201) C8 1.4325 (0.0174) 106.42 (1.31) Fe1 2.0267 (0.0128) 69.14 (0.75) 69.14 (0.75) H7 0.9500 126.79 126.79 126.48 C7 - C6 C8 Fe1 C8 - Distance Angles C9 1.4022 (0.0215) C7 1.4325 (0.0173) 108.82 (1.21) Fe1 2.0228 (0.0134) 70.59 (0.81) 69.43 (0.73) H8 0.9500 125.59 125.59 125.97 C8 - C9 C7 Fe1 C9 - Distance Angles C8 1.4022 (0.0215) C10 1.4564 (0.0180) 109.92 (1.23) Fe1 2.0428 (0.0147) 69.06 (0.86) 71.75 (0.81) H9 0.9500 125.04 125.04 125.73 C9 - C8 C10 Fe1 C10 - Distance Angles C6 1.4551 (0.0206) C9 1.4564 (0.0180) 103.09 (1.25) Fe1 2.1048 (0.0144) 65.87 (0.80) 67.18 (0.80) H10 0.9500 128.45 128.45 129.83 C10 - C6 C9 Fe1 C11 - Distance Angles C16 1.3248 (0.0212) C12 1.4165 (0.0205) 115.03 (1.49) P1 1.8206 (0.0159) 125.75 (1.22) 119.22 (1.20) C11 - C16 C12 C12 - Distance Angles C13 1.2514 (0.0197) C11 1.4165 (0.0205) 118.59 (1.57) H12 0.9500 120.71 120.70 C12 - C13 C11 C13 - Distance Angles C12 1.2514 (0.0197) C14 1.4047 (0.0214) 126.04 (1.45) H13 0.9500 116.97 116.98 C13 - C12 C14 C14 - Distance Angles C15 1.3780 (0.0204) C13 1.4047 (0.0214) 115.09 (1.41) H14 0.9500 122.46 122.45 C14 - C15 C13 C15 - Distance Angles C16 1.3051 (0.0210) C14 1.3780 (0.0204) 117.44 (1.58) H15 0.9500 121.28 121.28 C15 - C16 C14 C16 - Distance Angles C15 1.3051 (0.0209) C11 1.3248 (0.0212) 127.80 (1.65) H16 0.9500 116.10 116.10 C16 - C15 C11 C17 - Distance Angles C18 1.3685 (0.0264) C22 1.4703 (0.0279) 124.20 (1.66) P1 1.8063 (0.0164) 120.90 (1.56) 114.90 (1.47) C17 - C18 C22 C18 - Distance Angles C17 1.3685 (0.0264) C19 1.3714 (0.0216) 118.33 (1.95) H18 0.9500 120.84 120.84 C18 - C17 C19 C19 - Distance Angles C20 1.2918 (0.0270) C18 1.3714 (0.0215) 119.68 (2.06) H19 0.9500 120.16 120.16 C19 - C20 C18 C20 - Distance Angles C19 1.2918 (0.0270) C21 1.3401 (0.0291) 125.09 (1.95) H20 0.9500 117.45 117.45 C20 - C19 C21 C21 - Distance Angles C20 1.3401 (0.0291) C22 1.4219 (0.0234) 122.27 (2.14) H21 0.9500 118.87 118.87 C21 - C20 C22 C22 - Distance Angles C21 1.4219 (0.0235) C17 1.4703 (0.0279) 110.43 (1.95) H22 0.9500 124.79 124.79 C22 - C21 C17 C23 - Distance Angles C24 1.3529 (0.0237) C28 1.3818 (0.0236) 130.09 (1.47) P2 1.8896 (0.0149) 115.50 (1.18) 114.41 (1.34) C23 - C24 C28 C24 - Distance Angles C23 1.3529 (0.0237) C25 1.3899 (0.0199) 116.99 (1.65) H24 0.9500 121.51 121.51 C24 - C23 C25 C25 - Distance Angles C24 1.3899 (0.0199) C26 1.4230 (0.0246) 115.69 (1.80) H25 0.9500 122.15 122.16 C25 - C24 C26 C26 - Distance Angles C27 1.2915 (0.0242) C25 1.4230 (0.0246) 125.73 (1.55) H26 0.9500 117.13 117.14 C26 - C27 C25 C27 - Distance Angles C26 1.2915 (0.0242) C28 1.4659 (0.0209) 121.00 (1.66) H27 0.9500 119.51 119.49 C27 - C26 C28 C28 - Distance Angles C23 1.3818 (0.0236) C27 1.4659 (0.0209) 110.51 (1.71) H28 0.9500 124.75 124.75 C28 - C23 C27 C29 - Distance Angles C30 1.3813 (0.0192) C34 1.4156 (0.0204) 117.97 (1.37) P2 1.8021 (0.0148) 121.02 (1.16) 121.01 (1.05) C29 - C30 C34 C30 - Distance Angles C29 1.3813 (0.0192) C31 1.4115 (0.0208) 119.14 (1.44) H30 0.9500 120.43 120.43 C30 - C29 C31 C31 - Distance Angles C32 1.2969 (0.0220) C30 1.4115 (0.0208) 122.21 (1.45) H31 0.9500 118.89 118.89 C31 - C32 C30 C32 - Distance Angles C31 1.2969 (0.0220) C33 1.3762 (0.0212) 119.39 (1.50) H32 0.9500 120.31 120.31 C32 - C31 C33 C33 - Distance Angles C34 1.3551 (0.0204) C32 1.3762 (0.0212) 122.10 (1.51) H33 0.9500 118.95 118.95 C33 - C34 C32 C34 - Distance Angles C33 1.3551 (0.0205) C29 1.4156 (0.0204) 119.19 (1.38) H34 0.9500 120.41 120.41 C34 - C33 C29 C35 - Distance Angles C36 1.3402 (0.0212) C40 1.3784 (0.0205) 120.51 (1.27) P3 1.8489 (0.0132) 118.52 (1.08) 120.97 (1.18) C35 - C36 C40 C36 - Distance Angles C35 1.3402 (0.0212) C37 1.3445 (0.0178) 120.91 (1.47) H36 0.9500 119.55 119.54 C36 - C35 C37 C37 - Distance Angles C36 1.3445 (0.0178) C38 1.3941 (0.0212) 120.78 (1.57) H37 0.9500 119.61 119.61 C37 - C36 C38 C38 - Distance Angles C39 1.3501 (0.0216) C37 1.3941 (0.0212) 119.02 (1.29) H38 0.9500 120.49 120.49 C38 - C39 C37 C39 - Distance Angles C38 1.3501 (0.0216) C40 1.4079 (0.0179) 120.03 (1.43) H39 0.9500 119.99 119.99 C39 - C38 C40 C40 - Distance Angles C35 1.3784 (0.0205) C39 1.4079 (0.0179) 118.75 (1.50) H40 0.9500 120.63 120.63 C40 - C35 C39 C41 - Distance Angles C46 1.3036 (0.0226) C42 1.3922 (0.0232) 120.61 (1.50) P3 1.8501 (0.0164) 121.05 (1.33) 118.34 (1.18) C41 - C46 C42 C42 - Distance Angles C43 1.1782 (0.0143) C41 1.3922 (0.0233) 106.55 (1.63) H42 0.9500 126.72 126.73 C42 - C43 C41 C43 - Distance Angles C42 1.1782 (0.0143) C44 1.3464 (0.0234) 144.22 (1.89) H43 0.9500 107.89 107.89 C43 - C42 C44 C44 - Distance Angles C43 1.3464 (0.0233) C45 1.3814 (0.0254) 107.29 (1.58) H44 0.9500 126.35 126.36 C44 - C43 C45 C45 - Distance Angles C46 1.3570 (0.0219) C44 1.3814 (0.0254) 116.67 (1.67) H45 0.9500 121.67 121.67 C45 - C46 C44 C46 - Distance Angles C41 1.3036 (0.0225) C45 1.3570 (0.0220) 124.65 (1.71) H46 0.9500 117.68 117.68 C46 - C41 C45 C51 - Distance Angles C52 1.4138 (0.0216) C55 1.4553 (0.0194) 108.32 (1.45) P51 1.7578 (0.0176) 118.97 (1.08) 132.70 (1.23) Fe51 2.0666 (0.0143) 68.71 (0.83) 68.25 (0.77) 129.61 (0.94) C51 - C52 C55 P51 C52 - Distance Angles C53 1.3737 (0.0208) C51 1.4138 (0.0216) 109.07 (1.30) P52 1.8120 (0.0143) 134.62 (1.26) 115.76 (1.19) Fe51 2.0366 (0.0142) 71.01 (0.86) 70.99 (0.82) 130.10 (0.88) C52 - C53 C51 P52 C53 - Distance Angles C52 1.3737 (0.0208) C54 1.4512 (0.0192) 108.82 (1.32) Fe51 2.0528 (0.0162) 69.74 (0.95) 68.97 (0.87) H53 0.9500 125.59 125.59 127.29 C53 - C52 C54 Fe51 C54 - Distance Angles C55 1.4295 (0.0222) C53 1.4512 (0.0192) 107.54 (1.26) Fe51 2.0448 (0.0162) 69.32 (0.90) 69.55 (0.89) H54 0.9500 126.23 126.23 126.47 C54 - C55 C53 Fe51 C55 - Distance Angles C54 1.4295 (0.0222) C51 1.4553 (0.0194) 106.08 (1.31) Fe51 2.0396 (0.0148) 69.71 (0.87) 70.24 (0.80) H55 0.9500 126.96 126.96 124.72 C55 - C54 C51 Fe51 C56 - Distance Angles C60 1.3942 (0.0191) C57 1.4936 (0.0217) 105.89 (1.39) P53 1.8174 (0.0165) 128.09 (1.24) 125.66 (1.08) Fe51 2.0523 (0.0147) 70.31 (0.82) 67.14 (0.80) 132.13 (0.85) C56 - C60 C57 P53 C57 - Distance Angles C58 1.3318 (0.0223) C56 1.4936 (0.0218) 109.52 (1.41) Fe51 2.0153 (0.0140) 73.60 (0.93) 69.78 (0.77) H57 0.9500 125.24 125.24 122.96 C57 - C58 C56 Fe51 C58 - Distance Angles C57 1.3318 (0.0223) C59 1.4295 (0.0217) 107.72 (1.56) Fe51 2.0785 (0.0169) 68.46 (0.97) 67.90 (0.93) H58 0.9500 126.14 126.14 129.06 C58 - C57 C59 Fe51 C59 - Distance Angles C60 1.4199 (0.0231) C58 1.4295 (0.0217) 109.24 (1.41) Fe51 2.0318 (0.0171) 70.60 (0.93) 71.41 (0.97) H59 0.9500 125.38 125.38 124.20 C59 - C60 C58 Fe51 C60 - Distance Angles C56 1.3942 (0.0191) C59 1.4199 (0.0231) 107.45 (1.37) Fe51 2.0561 (0.0143) 70.02 (0.86) 68.76 (0.90) H60 0.9500 126.27 126.27 126.51 C60 - C56 C59 Fe51 C61 - Distance Angles C62 1.2978 (0.0256) C66 1.3638 (0.0236) 113.83 (1.65) P51 1.8620 (0.0179) 124.16 (1.40) 122.00 (1.46) C61 - C62 C66 C62 - Distance Angles C61 1.2978 (0.0256) C63 1.3445 (0.0245) 125.54 (1.76) H62 0.9500 117.23 117.23 C62 - C61 C63 C63 - Distance Angles C64 1.2555 (0.0238) C62 1.3445 (0.0245) 121.15 (1.92) H63 0.9500 119.42 119.43 C63 - C64 C62 C64 - Distance Angles C63 1.2555 (0.0238) C65 1.3169 (0.0249) 110.75 (1.66) H64 0.9500 124.63 124.62 C64 - C63 C65 C65 - Distance Angles C66 1.2467 (0.0228) C64 1.3169 (0.0249) 133.56 (1.95) H65 0.9500 113.22 113.22 C65 - C66 C64 C66 - Distance Angles C65 1.2467 (0.0229) C61 1.3638 (0.0236) 115.15 (1.91) H66 0.9500 122.43 122.42 C66 - C65 C61 C67 - Distance Angles C68 1.3758 (0.0226) C72 1.4277 (0.0238) 115.52 (1.45) P51 1.7670 (0.0155) 126.45 (1.42) 118.02 (1.21) C67 - C68 C72 C68 - Distance Angles C67 1.3758 (0.0226) C69 1.4096 (0.0206) 121.92 (1.67) H68 0.9500 119.04 119.04 C68 - C67 C69 C69 - Distance Angles C70 1.3439 (0.0228) C68 1.4096 (0.0206) 119.24 (1.52) H69 0.9500 120.38 120.38 C69 - C70 C68 C70 - Distance Angles C71 1.3386 (0.0234) C69 1.3439 (0.0228) 123.03 (1.55) H70 0.9500 118.49 118.49 C70 - C71 C69 C71 - Distance Angles C70 1.3386 (0.0233) C72 1.4021 (0.0212) 118.29 (1.80) H71 0.9500 120.85 120.85 C71 - C70 C72 C72 - Distance Angles C71 1.4021 (0.0212) C67 1.4277 (0.0238) 122.00 (1.62) H72 0.9500 119.00 119.00 C72 - C71 C67 C73 - Distance Angles C78 1.3343 (0.0232) C74 1.3350 (0.0220) 120.33 (1.50) P52 1.8313 (0.0152) 121.25 (1.29) 118.42 (1.27) C73 - C78 C74 C74 - Distance Angles C73 1.3350 (0.0220) C75 1.3802 (0.0214) 121.82 (1.62) H74 0.9500 119.09 119.09 C74 - C73 C75 C75 - Distance Angles C76 1.3144 (0.0255) C74 1.3802 (0.0214) 119.79 (1.79) H75 0.9500 120.11 120.11 C75 - C76 C74 C76 - Distance Angles C77 1.2961 (0.0254) C75 1.3144 (0.0256) 119.16 (1.68) H76 0.9500 120.42 120.42 C76 - C77 C75 C77 - Distance Angles C76 1.2961 (0.0254) C78 1.4464 (0.0202) 123.55 (1.81) H77 0.9500 118.22 118.22 C77 - C76 C78 C78 - Distance Angles C73 1.3343 (0.0232) C77 1.4464 (0.0202) 115.35 (1.72) H78 0.9500 122.32 122.32 C78 - C73 C77 C79 - Distance Angles C84 1.3717 (0.0225) C80 1.3824 (0.0207) 117.55 (1.49) P52 1.8225 (0.0163) 123.08 (1.19) 119.37 (1.30) C79 - C84 C80 C80 - Distance Angles C79 1.3824 (0.0207) C81 1.3917 (0.0219) 119.11 (1.65) H80 0.9500 120.44 120.45 C80 - C79 C81 C81 - Distance Angles C82 1.3537 (0.0234) C80 1.3917 (0.0219) 122.46 (1.61) H81 0.9500 118.77 118.77 C81 - C82 C80 C82 - Distance Angles C81 1.3537 (0.0234) C83 1.3607 (0.0219) 117.20 (1.59) H82 0.9500 121.40 121.40 C82 - C81 C83 C83 - Distance Angles C84 1.3500 (0.0220) C82 1.3607 (0.0219) 121.92 (1.75) H83 0.9500 119.04 119.04 C83 - C84 C82 C84 - Distance Angles C83 1.3500 (0.0219) C79 1.3717 (0.0225) 121.76 (1.59) H84 0.9500 119.12 119.12 C84 - C83 C79 C85 - Distance Angles C86 1.3570 (0.0224) C90 1.3677 (0.0221) 123.49 (1.46) P53 1.8486 (0.0158) 119.65 (1.15) 116.87 (1.27) C85 - C86 C90 C86 - Distance Angles C85 1.3570 (0.0223) C87 1.3579 (0.0202) 117.69 (1.55) H86 0.9500 121.15 121.15 C86 - C85 C87 C87 - Distance Angles C88 1.3323 (0.0225) C86 1.3579 (0.0202) 122.53 (1.78) H87 0.9500 118.74 118.74 C87 - C88 C86 C88 - Distance Angles C87 1.3323 (0.0225) C89 1.4135 (0.0229) 117.26 (1.55) H88 0.9500 121.37 121.37 C88 - C87 C89 C89 - Distance Angles C90 1.3356 (0.0206) C88 1.4135 (0.0229) 122.57 (1.61) H89 0.9500 118.71 118.71 C89 - C90 C88 C90 - Distance Angles C89 1.3356 (0.0207) C85 1.3677 (0.0222) 116.46 (1.67) H90 0.9500 121.77 121.77 C90 - C89 C85 C91 - Distance Angles C96 1.3691 (0.0216) C92 1.4368 (0.0243) 123.51 (1.47) P53 1.8024 (0.0167) 123.30 (1.35) 113.19 (1.15) C91 - C96 C92 C92 - Distance Angles C91 1.4368 (0.0243) C93 1.4536 (0.0214) 115.04 (1.48) H92 0.9500 122.48 122.48 C92 - C91 C93 C93 - Distance Angles C94 1.4510 (0.0225) C92 1.4536 (0.0214) 121.14 (1.66) H93 0.9500 119.43 119.43 C93 - C94 C92 C94 - Distance Angles C95 1.2667 (0.0241) C93 1.4510 (0.0225) 117.48 (1.59) H94 0.9500 121.26 121.26 C94 - C95 C93 C95 - Distance Angles C94 1.2667 (0.0241) C96 1.4456 (0.0222) 127.19 (1.64) H95 0.9500 116.41 116.41 C95 - C94 C96 C96 - Distance Angles C91 1.3691 (0.0215) C95 1.4456 (0.0222) 115.64 (1.59) H96 0.9500 122.18 122.18 C96 - C91 C95 P1 - Distance Angles C1 1.7816 (0.0138) C17 1.8063 (0.0164) 103.44 (0.48) C11 1.8206 (0.0159) 104.35 (0.68) 110.18 (0.69) Ni1 2.1738 (0.0046) 106.72 (0.50) 117.59 (0.72) 113.13 (0.23) P1 - C1 C17 C11 P2 - Distance Angles C2 1.7916 (0.0145) C29 1.8021 (0.0148) 104.52 (0.48) C23 1.8896 (0.0149) 102.60 (0.70) 109.70 (0.57) Ni1 2.1373 (0.0039) 107.99 (0.46) 117.51 (0.48) 113.06 (0.18) P2 - C2 C29 C23 P3 - Distance Angles C6 1.8332 (0.0135) C35 1.8489 (0.0132) 106.13 (0.44) C41 1.8501 (0.0165) 104.53 (0.69) 105.89 (0.60) Ni99 2.3238 (0.0042) 114.54 (0.50) 113.08 (0.50) 111.91 (0.18) P3 - C6 C35 C41 P51 - Distance Angles C51 1.7578 (0.0176) C67 1.7670 (0.0155) 105.46 (0.77) C61 1.8620 (0.0179) 110.18 (0.53) 105.83 (0.69) Ni51 2.1793 (0.0042) 106.77 (0.50) 109.73 (0.18) 118.20 (0.57) P51 - C51 C67 C61 P52 - Distance Angles C52 1.8120 (0.0143) C79 1.8225 (0.0163) 104.77 (0.76) C73 1.8313 (0.0152) 102.28 (0.49) 105.35 (0.54) Ni51 2.1691 (0.0044) 106.58 (0.56) 113.70 (0.32) 122.30 (0.54) P52 - C52 C79 C73 P53 - Distance Angles C91 1.8024 (0.0167) C56 1.8174 (0.0165) 102.83 (0.49) C85 1.8486 (0.0159) 109.84 (0.66) 102.51 (0.70) Ni99 2.3016 (0.0041) 112.22 (0.52) 119.68 (0.50) 109.08 (0.19) P53 - C91 C56 C85 Fe1 - Distance Angles C3 1.9806 (0.0130) C6 2.0108 (0.0134) 111.33 (0.49) C1 2.0152 (0.0135) 69.71 (0.51) 177.84 (0.59) C8 2.0228 (0.0135) 179.61 (0.51) 68.37 (0.50) 110.59 (0.51) C7 2.0267 (0.0128) 138.17 (0.50) 40.49 (0.56) 137.51 (0.57) 41.43 (0.48) C9 2.0428 (0.0148) 139.86 (0.60) 68.44 (0.54) 112.10 (0.56) 40.34 (0.60) 69.01 (0.57) C5 2.0554 (0.0141) 66.78 (0.56) 136.74 (0.57) 41.62 (0.55) 113.25 (0.59) 110.37 (0.59) 142.14 (0.55) C4 2.0644 (0.0147) 40.12 (0.56) 110.63 (0.54) 68.83 (0.54) 139.67 (0.59) 110.43 (0.56) 179.06 (0.52) 38.68 (0.53) C2 2.0833 (0.0128) 40.81 (0.48) 140.23 (0.54) 41.73 (0.53) 139.58 (0.51) 178.26 (0.63) 112.66 (0.56) 68.04 (0.55) C10 2.1048 (0.0145) 110.90 (0.53) 41.33 (0.56) 140.40 (0.57) 69.06 (0.57) 69.66 (0.58) 41.08 (0.51) 176.75 (0.53) Fe1 - C3 C6 C1 C8 C7 C9 C5 Fe51 - Distance Angles C57 2.0153 (0.0140) C59 2.0318 (0.0171) 66.89 (0.64) C52 2.0366 (0.0142) 176.21 (0.61) 115.49 (0.63) C55 2.0396 (0.0148) 106.64 (0.60) 137.08 (0.72) 69.59 (0.58) C54 2.0448 (0.0163) 108.97 (0.61) 175.37 (0.61) 68.52 (0.60) 40.97 (0.62) C56 2.0523 (0.0147) 43.07 (0.60) 67.49 (0.64) 140.14 (0.61) 137.67 (0.57) 111.17 (0.58) C53 2.0528 (0.0162) 140.39 (0.60) 143.11 (0.61) 39.26 (0.58) 69.19 (0.63) 41.48 (0.55) 113.04 (0.58) C60 2.0561 (0.0144) 68.97 (0.57) 40.64 (0.65) 114.79 (0.54) 175.43 (0.59) 140.84 (0.62) 39.68 (0.53) 114.90 (0.61) C51 2.0666 (0.0143) 136.45 (0.63) 113.09 (0.69) 40.30 (0.60) 41.51 (0.55) 68.20 (0.61) 179.18 (0.61) 66.89 (0.62) C58 2.0785 (0.0170) 37.93 (0.61) 40.68 (0.61) 142.05 (0.66) 107.46 (0.68) 134.73 (0.61) 67.98 (0.63) 176.18 (0.62) Fe51 - C57 C59 C52 C55 C54 C56 C53 Ni1 - Distance Angles P2 2.1373 (0.0039) P1 2.1738 (0.0046) 90.84 (0.16) Br1 2.2991 (0.0024) 178.12 (0.15) 88.49 (0.13) Br2 2.3657 (0.0026) 86.41 (0.13) 176.26 (0.15) 94.18 (0.09) Ni1 - P2 P1 Br1 Ni51 - Distance Angles P52 2.1691 (0.0044) P51 2.1793 (0.0042) 89.25 (0.17) Br52 2.3085 (0.0025) 89.30 (0.12) 178.51 (0.17) Br51 2.3519 (0.0027) 174.86 (0.14) 88.18 (0.14) 93.25 (0.10) Ni51 - P52 P51 Br52 Ni99 - Distance Angles P53 2.3016 (0.0042) P3 2.3238 (0.0042) 108.86 (0.16) Br98 2.3448 (0.0023) 106.49 (0.13) 100.54 (0.12) Br99 2.3526 (0.0025) 100.26 (0.13) 111.01 (0.12) 128.78 (0.11) Ni99 - P53 P3 Br98 Br1 - Distance Angles Ni1 2.2991 (0.0024) Br1 - Br2 - Distance Angles Ni1 2.3657 (0.0026) Br2 - Br51 - Distance Angles Ni51 2.3519 (0.0027) Br51 - Br52 - Distance Angles Ni51 2.3085 (0.0025) Br52 - Br98 - Distance Angles Ni99 2.3448 (0.0023) Br98 - Br99 - Distance Angles Ni99 2.3526 (0.0025) Br99 - C101 - Distance Angles O101 1.2760 (0.0135) C102 1.3804 (0.0115) 146.82 (1.98) H10A 0.9900 100.10 100.10 H10B 0.9900 100.10 100.10 104.21 C101 - O101 C102 H10A C102 - Distance Angles C101 1.3804 (0.0114) H10C 0.9800 109.47 H10D 0.9800 109.47 109.47 H10E 0.9800 109.47 109.47 109.47 C102 - C101 H10C H10D C103 - Distance Angles O101 1.3766 (0.0155) C104 1.3919 (0.0136) 123.34 (1.87) H10F 0.9900 106.49 106.49 H10G 0.9900 106.49 106.49 106.51 C103 - O101 C104 H10F C104 - Distance Angles C103 1.3919 (0.0136) H10H 0.9800 109.47 H10I 0.9800 109.47 109.47 H10J 0.9800 109.47 109.47 109.47 C104 - C103 H10H H10I O101 - Distance Angles C101 1.2760 (0.0135) C103 1.3766 (0.0155) 120.79 (1.62) O101 - C101 C201_a - Distance Angles O201_a 1.4029 (0.0191) C202_a 1.4465 (0.0185) 111.71 (2.01) H20A_a 0.9900 109.26 109.28 H20B_a 0.9900 109.28 109.29 107.94 C201_a - O201_a C202_a H20A_a C202_a - Distance Angles C201_a 1.4465 (0.0185) H20C_a 0.9800 109.46 H20D_a 0.9800 109.48 109.47 H20E_a 0.9800 109.47 109.47 109.47 C202_a - C201_a H20C_a H20D_a C203_a - Distance Angles C204_a 1.3152 (0.0121) O201_a 1.3425 (0.0160) 133.60 (1.98) H20F_a 0.9900 103.78 103.78 H20G_a 0.9900 103.90 103.80 105.38 C203_a - C204_a O201_a H20F_a C204_a - Distance Angles C203_a 1.3152 (0.0121) H20H_a 0.9800 109.41 H20I_a 0.9800 109.57 109.47 H20J_a 0.9800 109.44 109.47 109.47 C204_a - C203_a H20H_a H20I_a O201_a - Distance Angles C203_a 1.3425 (0.0160) C201_a 1.4029 (0.0192) 106.53 (1.60) O201_a - C203_a C211_b - Distance Angles O211_b 1.4260 (0.0162) C212_b 1.4629 (0.0172) 106.58 (1.37) H21A_b 0.9900 110.41 110.38 H21B_b 0.9900 110.42 110.44 108.62 C211_b - O211_b C212_b H21A_b C212_b - Distance Angles C211_b 1.4629 (0.0171) H21C_b 0.9800 109.47 H21D_b 0.9800 109.44 109.47 H21E_b 0.9800 109.50 109.47 109.47 C212_b - C211_b H21C_b H21D_b C213_b - Distance Angles O211_b 1.4475 (0.0174) C214_b 1.5450 (0.0179) 96.09 (1.32) H21F_b 0.9900 112.54 112.54 H21G_b 0.9900 112.52 112.53 110.05 C213_b - O211_b C214_b H21F_b C214_b - Distance Angles C213_b 1.5450 (0.0180) H21H_b 0.9800 109.47 H21I_b 0.9800 109.48 109.47 H21J_b 0.9800 109.46 109.47 109.47 C214_b - C213_b H21H_b H21I_b O211_b - Distance Angles C211_b 1.4260 (0.0162) C213_b 1.4475 (0.0174) 106.81 (1.50) O211_b - C211_b FMAP and GRID set by program FMAP 2 2 75 GRID -1.389 -1 -2 1.389 1 2 R1 = 0.1836 for 10681 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 4.05 at 0.9894 0.3502 0.4819 [ 1.02 A from BR2 ] Deepest hole -2.01 at 0.2059 0.0714 0.0652 [ 0.85 A from NI51 ] Mean = 0.00, Rms deviation from mean = 0.40 e/A^3, Highest memory used = 14654 /112611 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 1.0106 0.8502 0.5181 1.00000 0.05 4.05 1.02 BR2 2.64 H31 2.87 H40 3.09 H15 Q2 1 0.7850 0.8515 0.5002 1.00000 0.05 3.46 1.14 BR2 1.65 NI1 2.36 H38 2.50 P2 Q3 1 0.4321 0.2844 0.2685 1.00000 0.05 3.42 1.05 BR98 2.62 H63 2.64 NI99 2.73 H44 Q4 1 0.9048 0.9704 0.4289 1.00000 0.05 3.34 1.13 BR1 1.89 H14 2.30 H31 2.39 H21G Q5 1 0.6750 0.9712 0.4173 1.00000 0.05 3.28 1.03 BR1 1.85 H12 2.37 H21G 2.40 NI1 Shortest distances between peaks (including symmetry equivalents) 1 2 2.15 4 5 2.17 Time profile in seconds ----------------------- 0.10: Read and process instructions 0.00: Fit rigid groups 0.03: Interpret restraints etc. 0.03: Generate connectivity array 0.04: 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. 6.37: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.02: OSF, H-atoms from difference map 0.07: Set up l.s. refinement 0.01: Generate idealized H-atoms 248.70: Structure factors and derivatives 1058.05: Sum l.s. matrices 0.07: Generate and apply antibumping restraints 1.59: Apply other restraints 24.45: Solve l.s. equations 0.00: Generate HTAB table 0.20: Other dependent quantities, CIF, tables 1.38: Analysis of variance 0.34: Merge reflections for Fourier and .fcf 0.17: Fourier summations 0.14: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2005src1386r finished at 12:11:00 Total CPU time: 1341.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++