+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXH-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2005src0319sq started at 16:10:17 on 01-Nov-2005 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2005src0319 in P2(1)/n CELL 0.71073 27.7059 12.9009 41.6804 90.000 99.305 90.000 ZERR 4.00 0.0052 0.0015 0.0040 0.000 0.013 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O CL MN UNIT 344 312 184 160 40 20 V = 14701.84 F(000) = 6124.0 Mu = 0.68 mm-1 Cell Wt = 12100.58 Rho = 1.367 MERG 2 OMIT -3.00 55.00 FLAT 0.01 C77 C78 C79 C80 C81 N67 SHEL 7 0.77 SIMU 0.01 ISOR 0.01 N61 DFIX 111 0.01 CL1 O1 CL1 O2 CL1 O3 CL1 O4 DANG 111.63333 0.01 O1 O2 O1 O3 O1 O4 O2 O3 O2 O4 O3 O4 EQIV $1 -X+2, -Y+1, -Z FREE O94 O94_$1 FMAP 2 PLAN 10 SIZE 0.08 0.14 0.32 ACTA BOND $H BUMP 0.01000 WGHT 0.20000 L.S. 15 TEMP -153.00 FVAR 1.63564 0.69402 0.45446 0.51378 0.41366 0.51334 0.58265 FVAR 0.73386 0.62232 0.76335 1.44273 0.50000 0.50000 MN1 6 0.551894 0.968565 0.230070 11.00000 0.05747 0.04615 = 0.03106 0.00242 0.00375 -0.00706 MN2 6 0.619027 0.939880 0.137192 11.00000 0.05760 0.03020 = 0.03808 0.00037 0.00113 -0.00208 MN3 6 0.701618 0.909690 0.049881 11.00000 0.05382 0.03905 = 0.04313 -0.00284 0.00537 -0.00325 MN4 6 0.791937 0.872081 -0.034045 11.00000 0.05642 0.04760 = 0.05007 -0.00256 0.01735 0.00285 MN5 6 0.888268 0.819317 -0.109721 11.00000 0.05192 0.08562 = 0.04463 -0.00375 0.01479 0.01552 MOLE 1 C1 1 0.581111 0.885778 0.303089 11.00000 0.07896 0.05962 = 0.02239 -0.00597 0.00143 -0.01918 AFIX 43 H1 2 0.606298 0.936149 0.303941 11.00000 -1.20000 AFIX 0 C2 1 0.576479 0.827879 0.331293 11.00000 0.08517 0.08127 = 0.03290 0.00642 -0.00485 -0.03087 AFIX 43 H2 2 0.597983 0.838939 0.351176 11.00000 -1.20000 AFIX 0 C3 1 0.542277 0.760002 0.329094 11.00000 0.09080 0.09401 = 0.03936 0.02332 -0.00764 -0.03887 AFIX 43 H3 2 0.539679 0.718415 0.347547 11.00000 -1.20000 AFIX 0 C4 1 0.509676 0.745172 0.301509 11.00000 0.08800 0.08558 = 0.04033 0.02604 -0.00326 -0.03772 AFIX 43 H4 2 0.484017 0.696005 0.300898 11.00000 -1.20000 AFIX 0 C5 1 0.514492 0.802719 0.274435 11.00000 0.07805 0.06874 = 0.03614 0.01336 0.00931 -0.02273 C6 1 0.484749 0.782793 0.240104 11.00000 0.06654 0.05896 = 0.03539 0.01094 0.01792 -0.02343 C7 1 0.448485 0.711364 0.233006 11.00000 0.06575 0.07680 = 0.04015 0.01427 0.01525 -0.03567 AFIX 43 H7 2 0.441634 0.665258 0.249464 11.00000 -1.20000 AFIX 0 C8 1 0.422967 0.705395 0.203837 11.00000 0.07571 0.08670 = 0.04952 0.01547 0.02066 -0.03569 AFIX 43 H8 2 0.394551 0.663098 0.199972 11.00000 -1.20000 AFIX 0 C9 1 0.437514 0.761284 0.178335 11.00000 0.06775 0.08405 = 0.04763 0.01554 0.01236 -0.03445 AFIX 43 H9 2 0.422312 0.751082 0.156450 11.00000 -1.20000 AFIX 0 C10 1 0.475526 0.833104 0.186424 11.00000 0.05196 0.06231 = 0.03702 0.01131 0.00994 -0.02188 C11 1 0.497091 0.898313 0.162641 11.00000 0.05165 0.05747 = 0.04438 0.00686 0.00187 -0.02006 C12 1 0.560337 1.122462 0.164218 11.00000 0.04179 0.04487 = 0.03685 0.01000 0.00731 -0.01975 C13 1 0.603407 1.171683 0.151826 11.00000 0.03920 0.04224 = 0.03512 0.00705 0.01137 -0.00806 C14 1 0.612665 1.274612 0.153300 11.00000 0.03956 0.03742 = 0.04661 -0.01066 0.00543 -0.01366 AFIX 43 H14 2 0.589200 1.319852 0.160079 11.00000 -1.20000 AFIX 0 C15 1 0.653894 1.315065 0.145511 11.00000 0.05509 0.03506 = 0.05946 -0.01839 0.01269 -0.01251 AFIX 43 H15 2 0.659750 1.387622 0.146751 11.00000 -1.20000 AFIX 0 C16 1 0.688326 1.246614 0.135414 11.00000 0.05317 0.03650 = 0.04478 -0.02141 0.01517 -0.00301 AFIX 43 H16 2 0.717948 1.272327 0.129733 11.00000 -1.20000 AFIX 0 C17 1 0.678313 1.142676 0.133952 11.00000 0.05354 0.03999 = 0.02400 -0.00668 0.01048 -0.00351 C18 1 0.709460 1.059247 0.122690 11.00000 0.04916 0.04132 = 0.02945 -0.00650 0.02302 0.00235 C19 1 0.721310 0.801032 0.119133 11.00000 0.05194 0.04016 = 0.03647 -0.00126 0.00782 0.00863 C20 1 0.723461 0.718053 0.093902 11.00000 0.06797 0.03743 = 0.04179 -0.00144 0.00166 0.00518 C21 1 0.731643 0.613786 0.104098 11.00000 0.08144 0.04124 = 0.03802 -0.00774 0.00669 0.01746 AFIX 43 H21 2 0.738240 0.593763 0.126309 11.00000 -1.20000 AFIX 0 C22 1 0.729151 0.544462 0.078907 11.00000 0.08636 0.05096 = 0.05004 -0.01101 -0.00338 0.00178 AFIX 43 H22 2 0.731696 0.472674 0.083975 11.00000 -1.20000 AFIX 0 C23 1 0.723191 0.573090 0.046837 11.00000 0.08253 0.04449 = 0.04496 -0.01508 -0.00241 0.00553 AFIX 43 H23 2 0.723571 0.522939 0.030190 11.00000 -1.20000 AFIX 0 C24 1 0.716677 0.676052 0.039515 11.00000 0.06892 0.02990 = 0.04108 -0.00538 0.00121 0.00905 C25 1 0.709781 0.717157 0.005695 11.00000 0.06839 0.02951 = 0.04784 0.00182 -0.00436 0.00278 C26 1 0.683167 0.934506 -0.037762 11.00000 0.04948 0.04671 = 0.03364 0.00594 0.01474 -0.00517 C27 1 0.699380 0.998806 -0.063635 11.00000 0.04361 0.04813 = 0.04170 -0.00056 0.01403 -0.00991 C28 1 0.670150 1.068696 -0.083549 11.00000 0.03719 0.04798 = 0.04860 0.00963 0.01228 -0.00490 AFIX 43 H28 2 0.636156 1.077153 -0.083280 11.00000 -1.20000 AFIX 0 C29 1 0.695376 1.124300 -0.103658 11.00000 0.03893 0.05264 = 0.04698 0.01178 0.00954 -0.00726 AFIX 43 H29 2 0.677849 1.175611 -0.117165 11.00000 -1.20000 AFIX 0 C30 1 0.742237 1.111603 -0.105578 11.00000 0.04728 0.05217 = 0.05230 0.00711 0.02859 -0.00556 AFIX 43 H30 2 0.757105 1.150993 -0.120585 11.00000 -1.20000 AFIX 0 C31 1 0.768096 1.043115 -0.086250 11.00000 0.04532 0.04387 = 0.04323 0.00949 0.02260 -0.01625 C32 1 0.820426 1.020283 -0.086598 11.00000 0.05231 0.04427 = 0.04049 -0.00045 0.02717 -0.00935 C33 1 0.919438 0.908078 -0.042335 11.00000 0.04064 0.05700 = 0.05330 -0.00525 0.02163 0.00672 C34 1 0.961175 0.839752 -0.045105 11.00000 0.04935 0.06489 = 0.05126 -0.00745 0.01790 0.00682 C35 1 1.002736 0.825319 -0.022567 11.00000 0.05519 0.06972 = 0.05229 -0.00674 0.01019 -0.00185 AFIX 43 H35 2 1.008333 0.864524 -0.003024 11.00000 -1.20000 AFIX 0 C36 1 1.036698 0.750619 -0.029386 11.00000 0.05224 0.07243 = 0.06104 -0.00734 0.00821 0.00263 AFIX 43 H36 2 1.067427 0.743352 -0.015685 11.00000 -1.20000 AFIX 0 C37 1 1.025026 0.690807 -0.055203 11.00000 0.05422 0.07539 = 0.06065 -0.00883 -0.00165 0.00993 AFIX 43 H37 2 1.047056 0.638390 -0.059723 11.00000 -1.20000 AFIX 0 C38 1 0.980866 0.704034 -0.075726 11.00000 0.05982 0.08990 = 0.06584 -0.01572 0.00534 0.01882 C39 1 0.969757 0.649272 -0.108543 11.00000 0.06551 0.10837 = 0.08128 -0.02275 -0.00517 0.02995 C40 1 0.996372 0.565367 -0.116892 11.00000 0.07492 0.13094 = 0.09362 -0.02490 -0.00450 0.03746 AFIX 43 H40 2 1.023516 0.538456 -0.102438 11.00000 -1.20000 AFIX 0 C41 1 0.981985 0.524319 -0.146210 11.00000 0.08405 0.14850 = 0.10609 -0.02962 -0.01150 0.03803 AFIX 43 H41 2 1.000219 0.467983 -0.152759 11.00000 -1.20000 AFIX 0 C42 1 0.942333 0.559005 -0.167393 11.00000 0.08639 0.15363 = 0.10411 -0.02827 -0.01008 0.03926 AFIX 43 H42 2 0.933880 0.532254 -0.188800 11.00000 -1.20000 AFIX 0 C43 1 0.914668 0.638271 -0.154932 11.00000 0.08089 0.14118 = 0.09877 -0.03304 -0.01661 0.04023 AFIX 43 H43 2 0.883868 0.657846 -0.166879 11.00000 -1.20000 AFIX 0 N1 3 0.551519 0.870889 0.276259 11.00000 0.06500 0.06040 = 0.02316 -0.00138 -0.00416 -0.01062 N2 3 0.496777 0.844104 0.217658 11.00000 0.05971 0.06010 = 0.03639 0.00462 0.02173 -0.02045 N3 3 0.485714 0.873672 0.131239 11.00000 0.05706 0.07258 = 0.04613 0.01386 -0.00541 -0.00950 AFIX 93 H3A 2 0.496482 0.912102 0.116447 11.00000 -1.20000 H3B 2 0.467443 0.818990 0.125319 11.00000 -1.20000 AFIX 0 N4 3 0.522913 0.974000 0.175699 11.00000 0.05383 0.04293 = 0.03620 0.00376 0.00811 -0.01774 N5 3 0.553420 1.022409 0.155536 11.00000 0.05348 0.04608 = 0.04035 0.01157 -0.00034 -0.01712 N6 3 0.532823 1.177387 0.180422 11.00000 0.02576 0.03380 = 0.05033 -0.00461 0.01351 0.00245 AFIX 93 H6A 2 0.506981 1.149141 0.186698 11.00000 -1.20000 H6B 2 0.540127 1.242641 0.185064 11.00000 -1.20000 AFIX 0 N7 3 0.635091 1.108572 0.142297 11.00000 0.05105 0.04933 = 0.02605 -0.00876 0.00712 -0.00411 N8 3 0.747085 1.088454 0.109394 11.00000 0.04328 0.05119 = 0.03815 0.00193 0.00129 0.00713 AFIX 93 H8A 2 0.763860 1.042254 0.100233 11.00000 -1.20000 H8B 2 0.755539 1.154236 0.109641 11.00000 -1.20000 AFIX 0 N9 3 0.693212 0.964401 0.123941 11.00000 0.04817 0.02556 = 0.04908 -0.00163 0.01234 -0.00176 N10 3 0.717317 0.893818 0.106009 11.00000 0.04722 0.02935 = 0.04000 -0.00992 0.01458 -0.00234 N11 3 0.717642 0.779368 0.148927 11.00000 0.07540 0.05347 = 0.02288 0.01075 -0.00146 0.00205 AFIX 93 H11A 2 0.711991 0.829092 0.162289 11.00000 -1.20000 H11B 2 0.720795 0.714897 0.155844 11.00000 -1.20000 AFIX 0 N12 3 0.717281 0.743730 0.063550 11.00000 0.06415 0.03685 = 0.04165 0.00231 -0.01036 0.00428 N13 3 0.717239 0.657337 -0.018782 11.00000 0.08526 0.02372 = 0.04126 -0.00282 0.02141 0.00082 AFIX 93 H13A 2 0.716935 0.684293 -0.038208 11.00000 -1.20000 H13B 2 0.722508 0.590558 -0.015651 11.00000 -1.20000 AFIX 0 N14 3 0.701717 0.816085 0.003628 11.00000 0.06885 0.02976 = 0.04069 0.00663 0.00274 -0.00510 N15 3 0.710891 0.858348 -0.025298 11.00000 0.06528 0.04593 = 0.03840 0.00525 0.00389 -0.00562 N16 3 0.639469 0.959216 -0.028446 11.00000 0.06831 0.05287 = 0.06029 0.02359 0.01930 -0.00630 AFIX 93 H16A 2 0.628673 0.922788 -0.013221 11.00000 -1.20000 H16B 2 0.622146 1.011546 -0.037676 11.00000 -1.20000 AFIX 0 N17 3 0.747346 0.990087 -0.065764 11.00000 0.04425 0.03635 = 0.04171 0.00910 0.01748 -0.01764 N18 3 0.843911 1.056991 -0.109333 11.00000 0.05975 0.07309 = 0.03794 -0.00021 0.03482 -0.01214 AFIX 93 H18A 2 0.875616 1.047063 -0.107868 11.00000 -1.20000 H18B 2 0.827851 1.091373 -0.125942 11.00000 -1.20000 AFIX 0 N19 3 0.842912 0.967722 -0.060952 11.00000 0.05190 0.03740 = 0.05408 0.00064 0.02494 -0.00445 N20 3 0.886519 0.927388 -0.067630 11.00000 0.04942 0.04375 = 0.06454 -0.00587 0.01111 0.00000 N21 3 0.916783 0.956882 -0.012087 11.00000 0.05906 0.08300 = 0.08301 0.00700 0.03474 0.01266 AFIX 93 H21A 2 0.892825 1.000319 -0.010416 11.00000 -1.20000 H21B 2 0.939098 0.943654 0.004965 11.00000 -1.20000 AFIX 0 N22 3 0.951892 0.784148 -0.071669 11.00000 0.05273 0.07265 = 0.04716 -0.01430 0.01731 0.01480 N23 3 0.930948 0.684868 -0.127209 11.00000 0.07032 0.12081 = 0.07919 -0.02709 -0.01255 0.03325 MOLE 2 SAME 0.01 C1 > N23 C51 1 0.460820 1.075828 0.255967 11.00000 0.07119 0.06289 = 0.06220 0.00442 0.02485 -0.01716 AFIX 43 H51 2 0.443137 1.025046 0.242324 11.00000 -1.20000 AFIX 0 C52 1 0.436355 1.139455 0.275916 11.00000 0.07373 0.06495 = 0.07901 -0.00102 0.02926 -0.03278 AFIX 43 H52 2 0.402456 1.130898 0.276513 11.00000 -1.20000 AFIX 0 C53 1 0.461479 1.208882 0.293112 11.00000 0.07166 0.06206 = 0.08472 -0.01825 0.03054 -0.03229 AFIX 43 H53 2 0.444845 1.259521 0.303766 11.00000 -1.20000 AFIX 0 C54 1 0.511236 1.212785 0.296692 11.00000 0.06999 0.05861 = 0.08070 -0.02574 0.01897 -0.02525 AFIX 43 H54 2 0.529576 1.252926 0.313509 11.00000 -1.20000 AFIX 0 C55 1 0.534255 1.157271 0.275396 11.00000 0.06790 0.05618 = 0.05464 -0.00769 0.02382 -0.02557 C56 1 0.588963 1.162773 0.271368 11.00000 0.07348 0.05368 = 0.05170 -0.01441 0.02178 -0.02152 C57 1 0.622728 1.228606 0.287774 11.00000 0.08021 0.05699 = 0.05899 -0.02719 0.01919 -0.02566 AFIX 43 H57 2 0.612442 1.279857 0.301579 11.00000 -1.20000 AFIX 0 C58 1 0.668737 1.222831 0.284952 11.00000 0.07807 0.06359 = 0.06145 -0.03233 0.02161 -0.01524 AFIX 43 H58 2 0.691402 1.269151 0.297027 11.00000 -1.20000 AFIX 0 C59 1 0.685457 1.150194 0.264608 11.00000 0.07425 0.06121 = 0.05692 -0.02664 0.01988 -0.01223 AFIX 43 H59 2 0.719120 1.144150 0.262900 11.00000 -1.20000 AFIX 0 C60 1 0.649817 1.086493 0.246791 11.00000 0.06780 0.05209 = 0.03925 -0.01192 0.01096 -0.01295 C61 1 0.659319 1.004748 0.222990 11.00000 0.06467 0.03907 = 0.03651 -0.00767 0.00965 -0.00254 C62 1 0.609580 0.779323 0.192798 11.00000 0.04973 0.03592 = 0.02956 -0.00023 0.01119 -0.00515 C63 1 0.596669 0.719727 0.161452 11.00000 0.04965 0.02987 = 0.03382 -0.00639 0.00160 -0.00860 C64 1 0.580147 0.621524 0.159134 11.00000 0.06123 0.02100 = 0.04379 0.00379 0.00029 -0.01519 AFIX 43 H64 2 0.576228 0.586389 0.178578 11.00000 -1.20000 AFIX 0 C65 1 0.568851 0.570264 0.130747 11.00000 0.06864 0.02378 = 0.04150 -0.00256 -0.00577 -0.00940 AFIX 43 H65 2 0.559064 0.499623 0.130159 11.00000 -1.20000 AFIX 0 C66 1 0.572104 0.625565 0.101810 11.00000 0.06983 0.02481 = 0.04180 -0.00771 -0.00837 -0.01123 AFIX 43 H66 2 0.562470 0.594842 0.081048 11.00000 -1.20000 AFIX 0 C67 1 0.589679 0.725125 0.104863 11.00000 0.05288 0.02864 = 0.04141 -0.01167 -0.00420 -0.01577 C68 1 0.598904 0.792767 0.077236 11.00000 0.05397 0.03482 = 0.03691 0.00656 -0.00822 -0.01248 C69 1 0.609393 1.044023 0.058308 11.00000 0.04798 0.04458 = 0.03055 0.00437 0.00775 -0.01363 C70 1 0.643572 1.112721 0.043245 11.00000 0.05066 0.04379 = 0.03384 0.00087 0.01565 -0.00767 C71 1 0.632454 1.219425 0.038597 11.00000 0.05356 0.03662 = 0.05093 0.00402 0.03322 -0.00153 AFIX 43 H71 2 0.602132 1.248117 0.042046 11.00000 -1.20000 AFIX 0 C72 1 0.668535 1.278196 0.028783 11.00000 0.05837 0.04044 = 0.05970 0.00655 0.03847 0.00794 AFIX 43 H72 2 0.664132 1.351168 0.027299 11.00000 -1.20000 AFIX 0 C73 1 0.710821 1.236703 0.020972 11.00000 0.05075 0.04718 = 0.05916 0.00823 0.02325 0.00260 AFIX 43 H73 2 0.733772 1.278213 0.012136 11.00000 -1.20000 AFIX 0 C74 1 0.718405 1.133098 0.026476 11.00000 0.04648 0.04169 = 0.04948 0.01075 0.01455 -0.00176 C75 1 0.763497 1.078530 0.020284 11.00000 0.03643 0.03104 = 0.04947 0.00461 0.01562 0.00506 C76 1 0.823474 0.856155 0.040372 11.00000 0.07611 0.04333 = 0.06163 -0.00165 0.01652 0.01986 C77 1 0.845444 0.761989 0.028284 11.00000 0.10667 0.05732 = 0.05714 0.00247 0.02679 0.03896 C78 1 0.867652 0.683472 0.048510 11.00000 0.14888 0.08302 = 0.07898 0.00110 0.02313 0.06705 AFIX 43 H78 2 0.874469 0.687196 0.071562 11.00000 -1.20000 AFIX 0 C79 1 0.878282 0.599916 0.030366 11.00000 0.16724 0.09894 = 0.09182 -0.00131 0.02186 0.07260 AFIX 43 H79 2 0.893429 0.542297 0.042128 11.00000 -1.20000 AFIX 0 C80 1 0.869797 0.591119 -0.001378 11.00000 0.15021 0.09311 = 0.07645 -0.00227 0.02330 0.06388 AFIX 43 H80 2 0.878731 0.529914 -0.011654 11.00000 -1.20000 AFIX 0 C81 1 0.848557 0.669113 -0.018817 11.00000 0.10942 0.06637 = 0.05050 -0.00834 0.02900 0.04209 C82 1 0.840680 0.669629 -0.054810 11.00000 0.08319 0.06056 = 0.03744 -0.01601 0.03999 0.02646 C83 1 0.780312 0.779954 -0.121429 11.00000 0.05321 0.06069 = 0.05871 -0.01495 0.01441 0.01390 C84 1 0.787199 0.816318 -0.153921 11.00000 0.05846 0.08935 = 0.05156 -0.00252 0.00626 0.00658 C85 1 0.753271 0.816205 -0.181830 11.00000 0.07006 0.11470 = 0.05566 0.00023 -0.00103 -0.00894 AFIX 43 H85 2 0.720839 0.792462 -0.181726 11.00000 -1.20000 AFIX 0 C86 1 0.767991 0.852347 -0.210621 11.00000 0.07278 0.11967 = 0.05841 -0.00393 0.00194 -0.00779 AFIX 43 H86 2 0.746249 0.850469 -0.230727 11.00000 -1.20000 AFIX 0 C87 1 0.813069 0.889108 -0.208904 11.00000 0.06666 0.12679 = 0.05126 -0.00862 0.01241 0.00252 AFIX 43 H87 2 0.823204 0.916575 -0.227891 11.00000 -1.20000 AFIX 0 C88 1 0.845520 0.888178 -0.180031 11.00000 0.06187 0.11322 = 0.04331 -0.00818 0.01701 0.00637 C89 1 0.897643 0.930015 -0.176116 11.00000 0.06136 0.11454 = 0.03931 -0.01023 0.02636 0.01013 C90 1 0.918084 0.976498 -0.200587 11.00000 0.06888 0.10389 = 0.05187 -0.00839 0.02358 0.01402 AFIX 43 H90 2 0.900689 0.979637 -0.222163 11.00000 -1.20000 AFIX 0 C91 1 0.962831 1.016887 -0.193214 11.00000 0.07511 0.10878 = 0.06304 0.00161 0.02582 0.01874 AFIX 43 H91 2 0.975644 1.055498 -0.209331 11.00000 -1.20000 AFIX 0 C92 1 0.990954 1.004763 -0.163301 11.00000 0.07835 0.12830 = 0.06648 0.00039 0.02388 0.01376 AFIX 43 H92 2 1.023903 1.027806 -0.158540 11.00000 -1.20000 AFIX 0 C93 1 0.966684 0.954561 -0.139789 11.00000 0.07213 0.13193 = 0.06097 0.00171 0.02422 0.00991 AFIX 43 H93 2 0.982901 0.950286 -0.117932 11.00000 -1.20000 AFIX 0 N51 3 0.507162 1.087053 0.256386 11.00000 0.06505 0.05607 = 0.04114 -0.00444 0.02708 -0.02094 N52 3 0.603026 1.091766 0.252501 11.00000 0.07196 0.04755 = 0.04437 -0.00723 0.01197 -0.01890 N53 3 0.700192 1.015052 0.209942 11.00000 0.09930 0.01320 = 0.03386 -0.00989 -0.01830 -0.00279 AFIX 93 H53A 2 0.706073 0.972144 0.194621 11.00000 -1.20000 H53B 2 0.721157 1.064727 0.216693 11.00000 -1.20000 AFIX 0 N54 3 0.624580 0.937945 0.216502 11.00000 0.05730 0.04189 = 0.02810 -0.00616 0.00308 0.00824 N55 3 0.627286 0.875368 0.188779 11.00000 0.04878 0.04000 = 0.03010 0.00022 0.00958 0.00144 N56 3 0.603625 0.738412 0.220292 11.00000 0.06315 0.02262 = 0.04313 0.01050 0.00002 0.00180 AFIX 93 H56A 2 0.611366 0.773849 0.238435 11.00000 -1.20000 H56B 2 0.591841 0.675200 0.220815 11.00000 -1.20000 AFIX 0 N57 3 0.600890 0.770203 0.134859 11.00000 0.04292 0.03037 = 0.03569 -0.00640 -0.00177 -0.00533 N58 3 0.602729 0.746897 0.049940 11.00000 0.06534 0.02039 = 0.02499 0.00375 0.01456 -0.00457 AFIX 93 H58A 2 0.609373 0.783400 0.033359 11.00000 -1.20000 H58B 2 0.598670 0.679388 0.048070 11.00000 -1.20000 AFIX 0 N59 3 0.603842 0.891100 0.083809 11.00000 0.05405 0.03910 = 0.03080 0.00836 -0.00699 -0.01229 N60 3 0.625227 0.948414 0.060805 11.00000 0.04727 0.03665 = 0.03593 0.00332 0.00383 -0.01844 N61 3 0.570253 1.077345 0.068091 11.00000 0.02801 0.05395 = 0.04643 0.00616 0.00778 0.01106 AFIX 93 H61A 2 0.551935 1.034361 0.077273 11.00000 -1.20000 H61B 2 0.561919 1.143021 0.065570 11.00000 -1.20000 AFIX 0 N62 3 0.684876 1.075949 0.037488 11.00000 0.04775 0.04086 = 0.04318 0.00683 0.00529 -0.00254 N63 3 0.791111 1.117196 0.000276 11.00000 0.05635 0.03159 = 0.07835 -0.00377 0.02501 0.01714 AFIX 93 H63A 2 0.814414 1.079214 -0.005815 11.00000 -1.20000 H63B 2 0.786252 1.181003 -0.006995 11.00000 -1.20000 AFIX 0 N64 3 0.767714 0.985968 0.032278 11.00000 0.03941 0.02357 = 0.05213 -0.00957 0.00534 0.00102 N65 3 0.801050 0.924079 0.019989 11.00000 0.06016 0.03287 = 0.05382 -0.00489 0.01048 -0.00276 N66 3 0.822775 0.862517 0.073048 11.00000 0.03926 0.05829 = 0.04512 0.00144 0.02611 0.01686 AFIX 93 H66A 2 0.806922 0.913361 0.080829 11.00000 -1.20000 H66B 2 0.838177 0.815766 0.086292 11.00000 -1.20000 AFIX 0 N67 3 0.836665 0.751371 -0.004248 11.00000 0.09988 0.05442 = 0.04659 -0.00971 0.03164 0.03083 N68 3 0.863056 0.602098 -0.071201 11.00000 0.06824 0.07653 = 0.05124 -0.00705 0.03714 0.02114 AFIX 93 H68A 2 0.858114 0.603594 -0.092590 11.00000 -1.20000 H68B 2 0.882896 0.555641 -0.060725 11.00000 -1.20000 AFIX 0 N69 3 0.809970 0.743117 -0.068086 11.00000 0.07188 0.05701 = 0.04666 -0.01090 0.02945 0.01195 N70 3 0.817832 0.759040 -0.099403 11.00000 0.06435 0.04632 = 0.04800 -0.01252 0.01513 0.01069 N71 3 0.731405 0.767083 -0.115944 11.00000 0.04750 0.06980 = 0.06523 -0.02212 0.00438 -0.00907 AFIX 93 H71A 2 0.725623 0.744145 -0.097047 11.00000 -1.20000 H71B 2 0.706876 0.782044 -0.131442 11.00000 -1.20000 AFIX 0 N72 3 0.832371 0.848085 -0.153151 11.00000 0.05902 0.09924 = 0.03814 -0.00502 0.01551 0.00114 N73 3 0.922905 0.914242 -0.147282 11.00000 0.07255 0.12776 = 0.05021 -0.00077 0.02255 0.00623 MOLE 3 SAME O4 O3 O2 O1 CL1 O1 4 0.478010 0.950701 0.064301 11.00000 0.09085 0.08038 = 0.05171 -0.00419 0.00291 -0.00475 O2 4 0.492878 0.778309 0.049218 11.00000 0.06196 0.09197 = 0.09438 0.02550 0.00054 0.02763 O3 4 0.469850 0.906931 0.009055 11.00000 0.08838 0.07455 = 0.03458 0.01842 0.00889 -0.00337 O4 4 0.412639 0.846348 0.040552 11.00000 0.05064 0.06401 = 0.08552 0.00715 0.00310 -0.00744 CL1 5 0.463892 0.869053 0.040478 11.00000 0.06401 0.06802 = 0.05040 0.00698 0.01261 0.00571 MOLE 4 PART 1 SAME 0.01 O1 > CL1 O11 4 0.432994 0.124750 0.187410 21.00000 0.06495 0.10679 = 0.05938 0.00792 0.00423 -0.00481 O12 4 0.384858 -0.003552 0.155171 21.00000 0.09529 0.09530 = 0.06901 0.00154 -0.01228 0.00692 O13 4 0.360271 0.061968 0.202711 21.00000 0.09250 0.11672 = 0.05429 0.00455 0.00560 -0.01059 O14 4 0.358910 0.171288 0.156878 21.00000 0.10427 0.12598 = 0.06959 -0.00343 -0.00291 -0.00005 CL11 5 0.383669 0.086667 0.175379 21.00000 0.08933 0.11547 = 0.05884 0.00133 -0.00676 0.00673 PART 2 SAME 0.01 O1 > CL1 O15 4 0.427822 0.155906 0.175871 -21.00000 0.07524 0.10712 = 0.06101 0.00274 -0.01405 0.00958 O16 4 0.399019 -0.017348 0.170703 -21.00000 0.09523 0.10335 = 0.06149 0.00152 -0.00188 0.00105 O17 4 0.363566 0.101751 0.202983 -21.00000 0.09080 0.11179 = 0.05713 0.00660 0.00390 0.00311 O18 4 0.350669 0.120750 0.145653 -21.00000 0.10428 0.12080 = 0.07048 -0.00209 0.00262 0.01100 CL15 5 0.384772 0.089386 0.174013 -21.00000 0.08920 0.11365 = 0.06055 0.00097 -0.00546 0.00547 MOLE 5 PART 1 SAME 0.01 O1 > CL1 O21 4 0.754566 0.204068 0.205896 31.00000 0.10130 0.07072 = 0.08328 -0.00323 -0.00306 -0.01573 O22 4 0.784127 0.273652 0.257813 31.00000 0.09271 0.06726 = 0.07297 -0.00154 0.00745 -0.01181 O23 4 0.838168 0.250604 0.219995 31.00000 0.08757 0.07865 = 0.06600 0.00750 0.00877 0.01020 O24 4 0.775942 0.378661 0.210320 31.00000 0.10535 0.07919 = 0.08849 -0.00188 0.01128 -0.00252 CL21 5 0.789029 0.276927 0.223824 31.00000 0.09165 0.06681 = 0.07271 0.00216 -0.00223 -0.00228 PART 2 SAME 0.01 O1 > CL1 O25 4 0.785546 0.158971 0.228672 -31.00000 0.10074 0.05851 = 0.09186 -0.00654 0.00619 -0.00548 O26 4 0.778160 0.309067 0.260027 -31.00000 0.09804 0.06871 = 0.07244 0.00643 0.00614 0.00165 O27 4 0.826870 0.313071 0.218400 -31.00000 0.09593 0.06606 = 0.06311 0.01114 0.02066 -0.00286 O28 4 0.740248 0.299175 0.204985 -31.00000 0.09759 0.09162 = 0.07813 -0.01072 -0.00680 -0.00434 CL25 5 0.783173 0.271935 0.227989 -31.00000 0.08739 0.06411 = 0.06891 0.00393 0.00008 -0.00507 MOLE 6 PART 1 SAME 0.01 O1 > CL1 O31 4 0.551441 0.404626 0.201068 41.00000 0.09297 0.07291 = 0.08324 -0.00688 0.02039 0.00154 O32 4 0.554737 0.386297 0.257850 41.00000 0.10503 0.07839 = 0.09009 -0.00962 0.01336 0.00428 O33 4 0.484934 0.460537 0.226191 41.00000 0.08880 0.08357 = 0.08368 0.00069 0.04645 -0.01524 O34 4 0.560027 0.552676 0.234328 41.00000 0.10018 0.05415 = 0.07905 -0.02105 0.02706 0.00375 CL31 5 0.537169 0.451515 0.230064 41.00000 0.09111 0.06766 = 0.06948 -0.01284 0.03385 -0.00340 PART 2 SAME 0.01 O1 > CL1 O35 4 0.559943 0.396951 0.208827 -41.00000 0.09114 0.07401 = 0.08039 -0.01788 0.03046 -0.00027 O36 4 0.564866 0.438861 0.264648 -41.00000 0.09340 0.08121 = 0.08945 -0.01632 0.01512 -0.00343 O37 4 0.487996 0.407494 0.232480 -41.00000 0.08341 0.08178 = 0.08927 -0.00245 0.04563 -0.00771 O38 4 0.532521 0.559519 0.223884 -41.00000 0.09391 0.05274 = 0.08461 -0.01835 0.03391 -0.00441 CL35 5 0.535764 0.450867 0.232650 -41.00000 0.09180 0.06753 = 0.07240 -0.01496 0.03081 -0.00429 MOLE 7 PART 1 SAME 0.01 O1 > CL1 O41 4 0.842611 0.675133 0.116869 51.00000 0.08348 0.16989 = 0.15337 0.04571 0.00601 -0.00286 O42 4 0.914984 0.642056 0.154380 51.00000 0.07526 0.17049 = 0.16645 0.03452 0.00130 -0.00479 O43 4 0.852209 0.517487 0.146556 51.00000 0.08667 0.17550 = 0.16441 0.03540 0.00440 -0.00315 O44 4 0.899433 0.550559 0.104959 51.00000 0.07790 0.18159 = 0.18061 0.04043 -0.00223 0.01172 CL41 5 0.876935 0.595372 0.130731 51.00000 0.08040 0.17072 = 0.16349 0.03905 -0.00353 -0.00732 PART 2 SAME 0.01 O1 > CL1 O45 4 0.865842 0.716172 0.126520 -51.00000 0.08337 0.14871 = 0.13731 0.04244 -0.01066 -0.00258 O46 4 0.919657 0.588190 0.152198 -51.00000 0.06786 0.17742 = 0.16237 0.04734 -0.00693 0.00832 O47 4 0.836057 0.577342 0.155657 -51.00000 0.08963 0.17482 = 0.15644 0.02574 0.00379 0.00312 O48 4 0.862390 0.546059 0.105468 -51.00000 0.09401 0.18586 = 0.18078 0.04774 0.01722 -0.01721 CL45 5 0.870402 0.606589 0.134973 -51.00000 0.07709 0.16792 = 0.16647 0.03795 -0.00161 -0.00759 MOLE 8 PART 1 SAME 0.01 O1 > CL1 O51 4 0.271440 0.692755 0.060882 61.00000 0.25301 0.10146 = 0.10595 -0.00375 0.09074 -0.00230 O52 4 0.288983 0.573062 0.021539 61.00000 0.22469 0.08142 = 0.07994 0.01387 0.09131 0.00879 O53 4 0.235937 0.523699 0.057783 61.00000 0.22584 0.08424 = 0.06959 -0.00292 0.08362 -0.00207 O54 4 0.210599 0.650781 0.017397 61.00000 0.23360 0.09533 = 0.09449 0.03998 0.08881 0.00512 CL51 5 0.251634 0.607998 0.039546 61.00000 0.23376 0.07970 = 0.07909 0.01171 0.08853 0.00586 PART 2 SAME 0.01 O1 > CL1 O55 4 0.240461 0.700796 0.045400 -61.00000 0.23390 0.07727 = 0.08152 0.01330 0.08574 0.01005 O56 4 0.253923 0.557595 0.012651 -61.00000 0.23089 0.07282 = 0.07601 0.00585 0.09243 0.01122 O57 4 0.244164 0.527434 0.066995 -61.00000 0.23139 0.08384 = 0.07679 0.00234 0.08242 0.00450 O58 4 0.176915 0.585786 0.029382 -61.00000 0.22858 0.10552 = 0.11245 0.02875 0.07403 0.02050 CL55 5 0.229628 0.591239 0.038990 -61.00000 0.23126 0.08662 = 0.07881 0.01197 0.08496 0.01274 MOLE 9 PART 1 SAME 0.01 O1 > CL1 O61 4 0.845133 1.072317 0.094843 71.00000 0.08085 0.09597 = 0.06783 0.00735 0.01055 -0.01096 O62 4 0.889153 1.074970 0.050647 71.00000 0.07707 0.11226 = 0.04847 -0.01670 -0.00982 -0.02671 O63 4 0.929784 1.118065 0.103415 71.00000 0.07810 0.10952 = 0.05178 0.00557 -0.00610 -0.01263 O64 4 0.869733 1.230713 0.076346 71.00000 0.11054 0.08270 = 0.08603 0.02128 -0.00802 0.00320 CL61 5 0.884530 1.122712 0.081283 71.00000 0.08622 0.10675 = 0.04942 0.00169 0.00666 -0.01518 PART 2 SAME 0.01 O1 > CL1 O65 4 0.849465 1.071124 0.101402 -71.00000 0.08453 0.09543 = 0.06392 0.00204 0.01863 -0.00983 O66 4 0.879887 1.093096 0.051816 -71.00000 0.07813 0.11071 = 0.04495 -0.01024 -0.00639 -0.02401 O67 4 0.931082 1.022306 0.097676 -71.00000 0.08669 0.10683 = 0.06366 0.00841 0.00649 -0.00989 O68 4 0.907933 1.198173 0.097845 -71.00000 0.08794 0.10291 = 0.05648 0.00438 0.00678 -0.03121 CL65 5 0.892771 1.094394 0.086747 -71.00000 0.08390 0.10653 = 0.04745 0.00137 0.00486 -0.01569 MOLE 10 PART 1 SAME 0.01 O1 > CL1 O71 4 0.519004 1.300497 0.107747 81.00000 0.10127 0.08641 = 0.09631 0.00001 -0.00884 -0.00472 O72 4 0.509082 1.271158 0.051162 81.00000 0.08261 0.07374 = 0.07022 -0.02888 0.02719 0.01580 O73 4 0.488931 1.434701 0.070670 81.00000 0.09708 0.06441 = 0.10730 -0.01220 0.00486 0.01549 O74 4 0.571553 1.382195 0.077051 81.00000 0.09581 0.10618 = 0.13628 -0.03527 0.02758 0.00813 CL71 5 0.521565 1.348159 0.076310 81.00000 0.09248 0.07487 = 0.09745 -0.01480 0.01352 0.00822 PART 2 SAME 0.01 O1 > CL1 O75 4 0.515296 1.344843 0.106849 -81.00000 0.10048 0.07917 = 0.10198 -0.00378 -0.00224 -0.00100 O76 4 0.515478 1.247421 0.058623 -81.00000 0.08570 0.07324 = 0.08250 -0.01928 0.02330 0.01540 O77 4 0.457810 1.381495 0.059805 -81.00000 0.09938 0.08682 = 0.12432 -0.00919 0.00122 0.00807 O78 4 0.541673 1.422527 0.062049 -81.00000 0.09592 0.08331 = 0.10919 -0.01216 0.00939 0.00963 CL75 5 0.506966 1.348809 0.071341 -81.00000 0.09449 0.07536 = 0.10169 -0.01203 0.00959 0.00993 MOLE 11 PART 1 SAME 0.01 O1 > CL1 O81 4 1.185529 0.674075 0.201359 91.00000 0.13597 0.12303 = 0.13544 0.00302 0.02629 -0.01233 O82 4 1.212145 0.789864 0.164248 91.00000 0.12707 0.13144 = 0.10982 0.01080 0.05861 0.00457 O83 4 1.130012 0.795585 0.173076 91.00000 0.12659 0.14005 = 0.13604 -0.00427 0.05756 -0.01011 O84 4 1.193263 0.848652 0.215133 91.00000 0.13490 0.15083 = 0.13734 -0.00780 0.03599 -0.00022 CL81 5 1.179840 0.779132 0.187862 91.00000 0.12666 0.11795 = 0.11913 -0.00105 0.04633 -0.00553 PART 2 SAME 0.01 O1 > CL1 O85 4 1.207576 0.731631 0.216765 -91.00000 0.13790 0.13034 = 0.13060 0.00032 0.01998 -0.00516 O86 4 1.201471 0.837206 0.169711 -91.00000 0.12621 0.13378 = 0.10566 0.00769 0.05680 0.00331 O87 4 1.140963 0.709796 0.173739 -91.00000 0.13449 0.12776 = 0.12703 -0.00138 0.04328 -0.01081 O88 4 1.146739 0.856464 0.207731 -91.00000 0.13026 0.13610 = 0.13514 -0.01138 0.04840 0.00367 CL85 5 1.173985 0.783558 0.191119 -91.00000 0.12882 0.12241 = 0.12277 -0.00317 0.04438 -0.00297 MOLE 12 PART 1 SAME 0.01 O1 > CL1 O91 4 0.944092 0.462106 -0.050173 101.00000 0.31794 0.15228 = 0.17415 0.07829 -0.08195 -0.02754 O92 4 0.982578 0.296714 -0.048984 101.00000 0.31457 0.11653 = 0.19959 0.07058 -0.02123 -0.05454 O93 4 1.026356 0.449063 -0.056552 101.00000 0.33006 0.19929 = 0.20073 0.07480 -0.03455 -0.06711 O94 4 1.001404 0.412957 -0.005014 101.00000 0.34014 0.22131 = 0.17744 0.07267 -0.06708 -0.05699 CL91 5 0.990136 0.405258 -0.039889 101.00000 0.33354 0.18102 = 0.17523 0.08269 -0.05219 -0.05323 PART 2 SAME 0.01 O1 > CL1 O95 4 0.953937 0.477241 -0.066806 -101.00000 0.32166 0.16452 = 0.16809 0.08390 -0.06992 -0.04436 O96 4 0.978485 0.313822 -0.043398 -101.00000 0.32667 0.15269 = 0.18823 0.07946 -0.03707 -0.05491 O97 4 1.017072 0.466550 -0.021120 -101.00000 0.33505 0.19173 = 0.18221 0.08747 -0.05746 -0.05609 O98 4 0.933988 0.433251 -0.016395 -101.00000 0.33286 0.17518 = 0.18480 0.06583 -0.04916 -0.03718 CL95 5 0.971785 0.422569 -0.036506 -101.00000 0.33496 0.18049 = 0.17839 0.07909 -0.05299 -0.05185 HKLF 4 Covalent radii and connectivity table for 2005src0319 in P2(1)/n C 0.770 H 0.320 N 0.700 O 0.660 CL 0.990 MN 1.370 Mn1 - N54 N2 N52 N4 N1 N51 Mn2 - N7 N9 N57 N55 N59 N5 Mn3 - N62 N12 N14 N60 N64 N10 Mn4 - N67 N17 N69 N19 N65 N15 Mn5 - N70 N72 N22 N20 N23 N73 C1 - N1 C2 C2 - C3 C1 C3 - C2 C4 C4 - C3 C5 C5 - N1 C4 C6 C6 - N2 C7 C5 C7 - C8 C6 C8 - C7 C9 C9 - C8 C10 C10 - N2 C9 C11 C11 - N4 N3 C10 C12 - N6 N5 C13 C13 - N7 C14 C12 C14 - C15 C13 C15 - C14 C16 C16 - C17 C15 C17 - C16 N7 C18 C18 - N9 N8 C17 C19 - N11 N10 C20 C20 - N12 C21 C19 C21 - C22 C20 C22 - C23 C21 C23 - C24 C22 C24 - N12 C23 C25 C25 - N14 N13 C24 C26 - N15 N16 C27 C27 - N17 C28 C26 C28 - C29 C27 C29 - C30 C28 C30 - C29 C31 C31 - N17 C30 C32 C32 - N18 N19 C31 C33 - N20 N21 C34 C34 - N22 C35 C33 C35 - C34 C36 C36 - C37 C35 C37 - C36 C38 C38 - N22 C37 C39 C39 - N23 C40 C38 C40 - C41 C39 C41 - C40 C42 C42 - C41 C43 C43 - N23 C42 N1 - C1 C5 Mn1 N2 - C6 C10 Mn1 N3 - C11 N4 - C11 N5 Mn1 N5 - C12 N4 Mn2 N6 - C12 N7 - C13 C17 Mn2 N8 - C18 N9 - C18 N10 Mn2 N10 - C19 N9 Mn3 N11 - C19 N12 - C20 C24 Mn3 N13 - C25 N14 - C25 N15 Mn3 N15 - C26 N14 Mn4 N16 - C26 N17 - C31 C27 Mn4 N18 - C32 N19 - C32 N20 Mn4 N20 - C33 N19 Mn5 N21 - C33 N22 - C34 C38 Mn5 N23 - C39 C43 Mn5 C51 - N51 C52 C52 - C53 C51 C53 - C52 C54 C54 - C53 C55 C55 - N51 C54 C56 C56 - N52 C57 C55 C57 - C58 C56 C58 - C57 C59 C59 - C58 C60 C60 - N52 C59 C61 C61 - N54 N53 C60 C62 - N56 N55 C63 C63 - N57 C64 C62 C64 - C63 C65 C65 - C64 C66 C66 - C67 C65 C67 - N57 C66 C68 C68 - N59 N58 C67 C69 - N61 N60 C70 C70 - N62 C71 C69 C71 - C72 C70 C72 - C71 C73 C73 - C74 C72 C74 - N62 C73 C75 C75 - N64 N63 C74 C76 - N65 N66 C77 C77 - N67 C78 C76 C78 - C79 C77 C79 - C80 C78 C80 - C79 C81 C81 - N67 C80 C82 C82 - N68 N69 C81 C83 - N70 N71 C84 C84 - N72 C85 C83 C85 - C84 C86 C86 - C87 C85 C87 - C86 C88 C88 - N72 C87 C89 C89 - N73 C90 C88 C90 - C91 C89 C91 - C90 C92 C92 - C91 C93 C93 - N73 C92 N51 - C51 C55 Mn1 N52 - C56 C60 Mn1 N53 - C61 N54 - C61 N55 Mn1 N55 - C62 N54 Mn2 N56 - C62 N57 - C63 C67 Mn2 N58 - C68 N59 - C68 N60 Mn2 N60 - C69 N59 Mn3 N61 - C69 N62 - C70 C74 Mn3 N63 - C75 N64 - C75 N65 Mn3 N65 - C76 N64 Mn4 N66 - C76 N67 - C81 C77 Mn4 N68 - C82 N69 - C82 N70 Mn4 N70 - C83 N69 Mn5 N71 - C83 N72 - C84 C88 Mn5 N73 - C89 C93 Mn5 O1 - Cl1 O2 - Cl1 O3 - Cl1 O4 - Cl1 Cl1 - O3 O2 O4 O1 O11_a - Cl11_a O12_a - Cl11_a O13_a - Cl11_a O14_a - Cl11_a Cl11_a - O13_a O12_a O14_a O11_a O15_b - Cl15_b O16_b - Cl15_b O17_b - Cl15_b O18_b - Cl15_b Cl15_b - O17_b O16_b O18_b O15_b O21_a - Cl21_a O22_a - Cl21_a O23_a - Cl21_a O24_a - Cl21_a Cl21_a - O23_a O22_a O24_a O21_a O25_b - Cl25_b O26_b - Cl25_b O27_b - Cl25_b O28_b - Cl25_b Cl25_b - O27_b O28_b O26_b O25_b O31_a - Cl31_a O32_a - Cl31_a O33_a - Cl31_a O34_a - Cl31_a Cl31_a - O33_a O34_a O32_a O31_a O35_b - Cl35_b O36_b - Cl35_b O37_b - Cl35_b O38_b - Cl35_b Cl35_b - O37_b O38_b O36_b O35_b O41_a - Cl41_a O42_a - Cl41_a O43_a - Cl41_a O44_a - Cl41_a Cl41_a - O43_a O44_a O42_a O41_a O45_b - Cl45_b O46_b - Cl45_b O47_b - Cl45_b O48_b - Cl45_b Cl45_b - O47_b O48_b O46_b O45_b O51_a - Cl51_a O52_a - Cl51_a O53_a - Cl51_a O54_a - Cl51_a Cl51_a - O53_a O52_a O54_a O51_a O55_b - Cl55_b O56_b - Cl55_b O57_b - Cl55_b O58_b - Cl55_b Cl55_b - O57_b O56_b O58_b O55_b O61_a - Cl61_a O62_a - Cl61_a O63_a - Cl61_a O64_a - Cl61_a Cl61_a - O63_a O62_a O64_a O61_a O65_b - Cl65_b O66_b - Cl65_b O67_b - Cl65_b O68_b - Cl65_b Cl65_b - O67_b O66_b O68_b O65_b O71_a - Cl71_a O72_a - Cl71_a O73_a - Cl71_a O74_a - Cl71_a Cl71_a - O73_a O72_a O74_a O71_a O75_b - Cl75_b O76_b - Cl75_b O77_b - Cl75_b O78_b - Cl75_b Cl75_b - O77_b O76_b O78_b O75_b O81_a - Cl81_a O82_a - Cl81_a O83_a - Cl81_a O84_a - Cl81_a Cl81_a - O83_a O82_a O84_a O81_a O85_b - Cl85_b O86_b - Cl85_b O87_b - Cl85_b O88_b - Cl85_b Cl85_b - O87_b O86_b O88_b O85_b O91_a - Cl91_a O92_a - Cl91_a O93_a - Cl91_a O94_a - Cl91_a Cl91_a - O93_a O94_a O92_a O91_a O95_b - Cl95_b O96_b - Cl95_b O97_b - Cl95_b O98_b - Cl95_b Cl95_b - O97_b O98_b O96_b O95_b Operators for generating equivalent atoms: $1 -x+2, -y+1, -z 27815 Reflections read, of which 2 rejected -24 =< h =< 22, -15 =< k =< 15, -54 =< l =< 48, Max. 2-theta = 54.95 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 3 1 2 150645.47 274.84 7 1997.53 0 2 2 61362.34 219.19 11 3639.68 5 3 3 9379.05 275.34 9 1420.23 -2 1 7 45046.89 361.70 5 3166.41 6 1 7 73242.26 395.73 6 3010.57 -8 7 15 3493.95 534.68 2 3048.00 6 Inconsistent equivalents 13059 Unique reflections, of which 0 suppressed R(int) = 0.0766 R(sigma) = 0.1809 Friedel opposites merged Maximum memory for data reduction = 17422 / 144235 Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 1 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 2.7637 2.8000 -0.0363 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63564 0.00630 0.000 OSF 2 0.69403 0.03024 0.000 FVAR 2 3 0.45446 0.01080 0.000 FVAR 3 4 0.51377 0.03036 0.000 FVAR 4 5 0.41343 0.02411 -0.009 FVAR 5 6 0.51334 0.01539 0.000 FVAR 6 7 0.58265 0.01239 0.000 FVAR 7 8 0.73388 0.01778 0.001 FVAR 8 9 0.62232 0.01360 0.000 FVAR 9 10 0.76336 0.01649 0.001 FVAR 10 11 1.44272 0.00394 -0.002 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.001 Maximum = 0.010 for x O48_b Max. shift = 0.000 A for O43_a Max. dU = 0.000 for O46_b Least-squares cycle 2 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 2 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 2.7639 2.8000 -0.0361 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63564 0.00630 0.000 OSF 2 0.69405 0.03024 0.001 FVAR 2 3 0.45446 0.01080 0.000 FVAR 3 4 0.51375 0.03036 -0.001 FVAR 4 5 0.41315 0.02410 -0.012 FVAR 5 6 0.51335 0.01539 0.001 FVAR 6 7 0.58266 0.01239 0.000 FVAR 7 8 0.73390 0.01778 0.001 FVAR 8 9 0.62233 0.01360 0.000 FVAR 9 10 0.76336 0.01649 0.000 FVAR 10 11 1.44272 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.012 for x O48_b Max. shift = 0.001 A for O43_a Max. dU = 0.000 for O46_b Least-squares cycle 3 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 3 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 2.7639 2.8000 -0.0361 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63564 0.00630 0.000 OSF 2 0.69407 0.03024 0.001 FVAR 2 3 0.45447 0.01080 0.000 FVAR 3 4 0.51373 0.03036 -0.001 FVAR 4 5 0.41290 0.02409 -0.010 FVAR 5 6 0.51336 0.01539 0.001 FVAR 6 7 0.58266 0.01239 0.000 FVAR 7 8 0.73392 0.01777 0.001 FVAR 8 9 0.62233 0.01360 0.000 FVAR 9 10 0.76337 0.01649 0.001 FVAR 10 11 1.44272 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.011 for x O48_b Max. shift = 0.001 A for O43_a Max. dU = 0.000 for O46_b Least-squares cycle 4 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 4 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 2.7639 2.8000 -0.0361 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63564 0.00630 0.000 OSF 2 0.69409 0.03023 0.001 FVAR 2 3 0.45447 0.01080 0.000 FVAR 3 4 0.51372 0.03036 0.000 FVAR 4 5 0.41265 0.02408 -0.010 FVAR 5 6 0.51336 0.01539 0.000 FVAR 6 7 0.58267 0.01239 0.000 FVAR 7 8 0.73394 0.01777 0.001 FVAR 8 9 0.62234 0.01359 0.000 FVAR 9 10 0.76338 0.01649 0.001 FVAR 10 11 1.44272 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.011 for x O48_b Max. shift = 0.001 A for O43_a Max. dU = 0.000 for O46_b Least-squares cycle 5 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 5 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 2.7639 2.8000 -0.0361 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63564 0.00630 0.000 OSF 2 0.69410 0.03023 0.001 FVAR 2 3 0.45447 0.01080 0.000 FVAR 3 4 0.51370 0.03036 -0.001 FVAR 4 5 0.41243 0.02407 -0.009 FVAR 5 6 0.51336 0.01539 0.000 FVAR 6 7 0.58267 0.01239 0.000 FVAR 7 8 0.73395 0.01777 0.001 FVAR 8 9 0.62235 0.01359 0.001 FVAR 9 10 0.76339 0.01649 0.000 FVAR 10 11 1.44272 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.009 for x O48_b Max. shift = 0.000 A for O43_a Max. dU = 0.000 for O46_b Least-squares cycle 6 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 6 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 2.7639 2.8000 -0.0361 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63565 0.00630 0.001 OSF 2 0.69411 0.03023 0.000 FVAR 2 3 0.45448 0.01080 0.000 FVAR 3 4 0.51369 0.03036 0.000 FVAR 4 5 0.41223 0.02406 -0.008 FVAR 5 6 0.51336 0.01540 0.000 FVAR 6 7 0.58268 0.01239 0.000 FVAR 7 8 0.73397 0.01777 0.001 FVAR 8 9 0.62234 0.01359 0.000 FVAR 9 10 0.76340 0.01649 0.000 FVAR 10 11 1.44272 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.009 for x O48_b Max. shift = 0.000 A for O43_a Max. dU = 0.000 for O46_b Least-squares cycle 7 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 7 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 2.7638 2.8000 -0.0362 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63565 0.00630 0.000 OSF 2 0.69413 0.03023 0.000 FVAR 2 3 0.45448 0.01080 0.000 FVAR 3 4 0.51367 0.03036 0.000 FVAR 4 5 0.41203 0.02406 -0.008 FVAR 5 6 0.51336 0.01540 0.000 FVAR 6 7 0.58268 0.01239 0.000 FVAR 7 8 0.73398 0.01777 0.000 FVAR 8 9 0.62235 0.01359 0.000 FVAR 9 10 0.76340 0.01649 0.000 FVAR 10 11 1.44272 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.009 for x O48_b Max. shift = 0.000 A for O43_a Max. dU = 0.000 for O46_b Least-squares cycle 8 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 8 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 2.7638 2.8000 -0.0362 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63565 0.00630 0.000 OSF 2 0.69414 0.03023 0.000 FVAR 2 3 0.45448 0.01080 0.000 FVAR 3 4 0.51366 0.03036 0.000 FVAR 4 5 0.41186 0.02405 -0.007 FVAR 5 6 0.51337 0.01540 0.000 FVAR 6 7 0.58269 0.01239 0.000 FVAR 7 8 0.73398 0.01777 0.000 FVAR 8 9 0.62235 0.01359 0.000 FVAR 9 10 0.76341 0.01649 0.000 FVAR 10 11 1.44272 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.008 for x O48_b Max. shift = 0.000 A for O43_a Max. dU = 0.000 for O46_b Least-squares cycle 9 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 9 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 2.7638 2.8000 -0.0362 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63566 0.00630 0.001 OSF 2 0.69415 0.03023 0.000 FVAR 2 3 0.45449 0.01080 0.000 FVAR 3 4 0.51365 0.03036 0.000 FVAR 4 5 0.41171 0.02404 -0.006 FVAR 5 6 0.51337 0.01540 0.000 FVAR 6 7 0.58269 0.01239 0.000 FVAR 7 8 0.73399 0.01777 0.000 FVAR 8 9 0.62236 0.01359 0.000 FVAR 9 10 0.76341 0.01649 0.000 FVAR 10 11 1.44272 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.007 for x O48_b Max. shift = 0.000 A for O43_a Max. dU = 0.000 for O46_b Least-squares cycle 10 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 10 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 2.7638 2.8000 -0.0362 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63566 0.00630 0.000 OSF 2 0.69416 0.03023 0.000 FVAR 2 3 0.45449 0.01080 0.000 FVAR 3 4 0.51364 0.03036 0.000 FVAR 4 5 0.41156 0.02404 -0.006 FVAR 5 6 0.51337 0.01540 0.000 FVAR 6 7 0.58269 0.01239 0.000 FVAR 7 8 0.73399 0.01777 0.000 FVAR 8 9 0.62236 0.01359 0.001 FVAR 9 10 0.76342 0.01649 0.000 FVAR 10 11 1.44271 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.006 for x O48_b Max. shift = 0.000 A for O43_a Max. dU = 0.000 for O46_b Least-squares cycle 11 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 11 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 2.7638 2.8000 -0.0362 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63566 0.00630 0.001 OSF 2 0.69417 0.03023 0.000 FVAR 2 3 0.45449 0.01080 0.000 FVAR 3 4 0.51362 0.03036 0.000 FVAR 4 5 0.41141 0.02403 -0.006 FVAR 5 6 0.51338 0.01540 0.000 FVAR 6 7 0.58270 0.01239 0.000 FVAR 7 8 0.73400 0.01777 0.000 FVAR 8 9 0.62237 0.01359 0.000 FVAR 9 10 0.76342 0.01649 0.000 FVAR 10 11 1.44271 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.006 for x O48_b Max. shift = 0.000 A for O43_a Max. dU = 0.000 for O46_b Least-squares cycle 12 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 12 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 2.7638 2.8000 -0.0362 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63566 0.00630 0.000 OSF 2 0.69418 0.03023 0.000 FVAR 2 3 0.45449 0.01080 0.000 FVAR 3 4 0.51361 0.03036 0.000 FVAR 4 5 0.41130 0.02403 -0.005 FVAR 5 6 0.51338 0.01540 0.000 FVAR 6 7 0.58270 0.01239 0.000 FVAR 7 8 0.73400 0.01777 0.000 FVAR 8 9 0.62237 0.01359 0.000 FVAR 9 10 0.76343 0.01649 0.000 FVAR 10 11 1.44271 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.006 for x O43_a Max. shift = 0.000 A for O43_a Max. dU = 0.000 for O46_b Least-squares cycle 13 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 13 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 2.7638 2.8000 -0.0362 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63566 0.00630 0.000 OSF 2 0.69418 0.03023 0.000 FVAR 2 3 0.45449 0.01080 0.000 FVAR 3 4 0.51360 0.03036 0.000 FVAR 4 5 0.41120 0.02402 -0.004 FVAR 5 6 0.51339 0.01540 0.000 FVAR 6 7 0.58270 0.01239 0.000 FVAR 7 8 0.73400 0.01777 0.000 FVAR 8 9 0.62237 0.01359 0.000 FVAR 9 10 0.76343 0.01649 0.000 FVAR 10 11 1.44271 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.004 for x O48_b Max. shift = 0.000 A for O43_a Max. dU = 0.000 for O51_a Least-squares cycle 14 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 14 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 2.7638 2.8000 -0.0362 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63566 0.00630 0.000 OSF 2 0.69419 0.03023 0.000 FVAR 2 3 0.45450 0.01080 0.000 FVAR 3 4 0.51360 0.03037 0.000 FVAR 4 5 0.41110 0.02402 -0.004 FVAR 5 6 0.51339 0.01540 0.000 FVAR 6 7 0.58271 0.01239 0.000 FVAR 7 8 0.73400 0.01777 0.000 FVAR 8 9 0.62237 0.01359 0.000 FVAR 9 10 0.76344 0.01649 0.000 FVAR 10 11 1.44271 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = 0.004 for x O48_b Max. shift = 0.000 A for O43_a Max. dU = 0.000 for O43_a Least-squares cycle 15 Maximum vector length = 511 Memory required = 22775 / 4384614 wR2 = 0.3912 before cycle 15 for 13059 data and 2101 / 2101 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 2.7638 2.8000 -0.0362 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.63566 0.00630 0.000 OSF 2 0.69420 0.03023 0.000 FVAR 2 3 0.45450 0.01080 0.000 FVAR 3 4 0.51359 0.03037 0.000 FVAR 4 5 0.41099 0.02402 -0.005 FVAR 5 6 0.51339 0.01540 0.000 FVAR 6 7 0.58271 0.01239 0.000 FVAR 7 8 0.73400 0.01777 0.000 FVAR 8 9 0.62237 0.01359 0.000 FVAR 9 10 0.76344 0.01649 0.000 FVAR 10 11 1.44271 0.00394 0.000 FVAR 11 12 0.50000 9.99999 0.000 FVAR 12 13 0.50000 9.99999 0.000 FVAR 13 Mean shift/esd = 0.000 Maximum = -0.005 for z Cl41_a Max. shift = 0.000 A for O41_a Max. dU = 0.000 for O43_a Largest correlation matrix elements 0.961 z Cl75_b / z O75_b 0.887 U11 Cl95_b / U11 Cl91_a 0.829 y O96_b / y O95_b 0.922 x Cl55_b / x O58_b 0.885 z O18_b / z O17_b 0.827 y Cl45_b / y O45_b 0.918 y Cl95_b / y O96_b 0.879 y Cl15_b / y O16_b 0.824 y Cl35_b / y O38_b -0.918 y O98_b / x O98_b 0.879 x Cl75_b / x O77_b 0.822 y Cl91_a / y O92_a 0.912 z Cl65_b / z O66_b 0.867 x O78_b / x O77_b 0.812 z Cl91_a / z O94_a -0.893 z O96_b / y O95_b 0.849 U11 Cl55_b / U11 Cl51_a -0.807 z O96_b / y O96_b 0.890 x Cl31_a / x O33_a 0.845 x Cl95_b / x O96_b 0.803 z Cl21_a / z O22_a -0.888 z O97_b / y O97_b 0.836 y Cl55_b / y O55_b 0.801 z O32_a / z O31_a Idealized hydrogen atom generation before cycle 16 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.6063 0.9361 0.3039 43 0.950 0.000 C1 N1 C2 H2 0.5980 0.8390 0.3512 43 0.950 0.000 C2 C3 C1 H3 0.5397 0.7184 0.3475 43 0.950 0.000 C3 C2 C4 H4 0.4840 0.6960 0.3009 43 0.950 0.000 C4 C3 C5 H7 0.4416 0.6653 0.2495 43 0.950 0.000 C7 C8 C6 H8 0.3946 0.6631 0.2000 43 0.950 0.000 C8 C7 C9 H9 0.4223 0.7511 0.1565 43 0.950 0.000 C9 C8 C10 H14 0.5892 1.3198 0.1601 43 0.950 0.000 C14 C15 C13 H15 0.6597 1.3876 0.1467 43 0.950 0.000 C15 C14 C16 H16 0.7179 1.2723 0.1297 43 0.950 0.000 C16 C17 C15 H21 0.7382 0.5938 0.1263 43 0.950 0.000 C21 C22 C20 H22 0.7317 0.4727 0.0840 43 0.950 0.000 C22 C23 C21 H23 0.7236 0.5229 0.0302 43 0.950 0.000 C23 C24 C22 H28 0.6362 1.0771 -0.0833 43 0.950 0.000 C28 C29 C27 H29 0.6779 1.1756 -0.1172 43 0.950 0.000 C29 C30 C28 H30 0.7571 1.1510 -0.1206 43 0.950 0.000 C30 C29 C31 H35 1.0083 0.8645 -0.0030 43 0.950 0.000 C35 C34 C36 H36 1.0674 0.7433 -0.0157 43 0.950 0.000 C36 C37 C35 H37 1.0471 0.6384 -0.0597 43 0.950 0.000 C37 C36 C38 H40 1.0235 0.5384 -0.1024 43 0.950 0.000 C40 C41 C39 H41 1.0002 0.4680 -0.1528 43 0.950 0.000 C41 C40 C42 H42 0.9339 0.5323 -0.1888 43 0.950 0.000 C42 C41 C43 H43 0.8839 0.6578 -0.1669 43 0.950 0.000 C43 N23 C42 H3A 0.4965 0.9121 0.1164 93 0.880 0.000 N3 C11 N4 H3B 0.4674 0.8190 0.1253 93 0.880 0.000 N3 C11 N4 H6A 0.5070 1.1491 0.1867 93 0.880 0.000 N6 C12 N5 H6B 0.5401 1.2426 0.1851 93 0.880 0.000 N6 C12 N5 H8A 0.7639 1.0423 0.1002 93 0.880 0.000 N8 C18 N9 H8B 0.7555 1.1542 0.1096 93 0.880 0.000 N8 C18 N9 H11A 0.7120 0.8291 0.1623 93 0.880 0.000 N11 C19 N10 H11B 0.7208 0.7149 0.1558 93 0.880 0.000 N11 C19 N10 H13A 0.7169 0.6843 -0.0382 93 0.880 0.000 N13 C25 N14 H13B 0.7225 0.5906 -0.0157 93 0.880 0.000 N13 C25 N14 H16A 0.6287 0.9228 -0.0132 93 0.880 0.000 N16 C26 N15 H16B 0.6221 1.0115 -0.0377 93 0.880 0.000 N16 C26 N15 H18A 0.8756 1.0470 -0.1079 93 0.880 0.000 N18 C32 N19 H18B 0.8278 1.0914 -0.1259 93 0.880 0.000 N18 C32 N19 H21A 0.8928 1.0003 -0.0104 93 0.880 0.000 N21 C33 N20 H21B 0.9391 0.9437 0.0050 93 0.880 0.000 N21 C33 N20 H51 0.4431 1.0250 0.2423 43 0.950 0.000 C51 N51 C52 H52 0.4025 1.1309 0.2765 43 0.950 0.000 C52 C53 C51 H53 0.4449 1.2595 0.3038 43 0.950 0.000 C53 C52 C54 H54 0.5296 1.2529 0.3135 43 0.950 0.000 C54 C53 C55 H57 0.6124 1.2798 0.3016 43 0.950 0.000 C57 C58 C56 H58 0.6914 1.2692 0.2970 43 0.950 0.000 C58 C57 C59 H59 0.7191 1.1441 0.2629 43 0.950 0.000 C59 C58 C60 H64 0.5762 0.5864 0.1786 43 0.950 0.000 C64 C63 C65 H65 0.5591 0.4996 0.1302 43 0.950 0.000 C65 C64 C66 H66 0.5625 0.5948 0.0810 43 0.950 0.000 C66 C67 C65 H71 0.6021 1.2481 0.0420 43 0.950 0.000 C71 C72 C70 H72 0.6641 1.3512 0.0273 43 0.950 0.000 C72 C71 C73 H73 0.7338 1.2782 0.0121 43 0.950 0.000 C73 C74 C72 H78 0.8745 0.6872 0.0716 43 0.950 0.000 C78 C79 C77 H79 0.8934 0.5423 0.0421 43 0.950 0.000 C79 C80 C78 H80 0.8787 0.5299 -0.0117 43 0.950 0.000 C80 C79 C81 H85 0.7208 0.7925 -0.1817 43 0.950 0.000 C85 C84 C86 H86 0.7463 0.8505 -0.2307 43 0.950 0.000 C86 C87 C85 H87 0.8232 0.9166 -0.2279 43 0.950 0.000 C87 C86 C88 H90 0.9007 0.9796 -0.2222 43 0.950 0.000 C90 C91 C89 H91 0.9756 1.0555 -0.2093 43 0.950 0.000 C91 C90 C92 H92 1.0239 1.0278 -0.1585 43 0.950 0.000 C92 C91 C93 H93 0.9829 0.9503 -0.1179 43 0.950 0.000 C93 N73 C92 H53A 0.7061 0.9721 0.1946 93 0.880 0.000 N53 C61 N54 H53B 0.7212 1.0647 0.2167 93 0.880 0.000 N53 C61 N54 H56A 0.6114 0.7738 0.2384 93 0.880 0.000 N56 C62 N55 H56B 0.5918 0.6752 0.2208 93 0.880 0.000 N56 C62 N55 H58A 0.6094 0.7834 0.0334 93 0.880 0.000 N58 C68 N59 H58B 0.5987 0.6794 0.0481 93 0.880 0.000 N58 C68 N59 H61A 0.5519 1.0344 0.0773 93 0.880 0.000 N61 C69 N60 H61B 0.5619 1.1430 0.0656 93 0.880 0.000 N61 C69 N60 H63A 0.8144 1.0792 -0.0058 93 0.880 0.000 N63 C75 N64 H63B 0.7862 1.1810 -0.0070 93 0.880 0.000 N63 C75 N64 H66A 0.8069 0.9134 0.0808 93 0.880 0.000 N66 C76 N65 H66B 0.8382 0.8158 0.0863 93 0.880 0.000 N66 C76 N65 H68A 0.8581 0.6036 -0.0926 93 0.880 0.000 N68 C82 N69 H68B 0.8829 0.5556 -0.0607 93 0.880 0.000 N68 C82 N69 H71A 0.7256 0.7441 -0.0970 93 0.880 0.000 N71 C83 N70 H71B 0.7069 0.7820 -0.1314 93 0.880 0.000 N71 C83 N70 2005src0319 in P2(1)/n ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Mn1 0.55189 0.96856 0.23007 1.00000 0.05747 0.04616 0.03106 0.00242 0.00375 -0.00707 0.04528 0.00430 0.00010 0.00018 0.00005 0.00000 0.00254 0.00176 0.00127 0.00119 0.00131 0.00160 0.00092 Mn2 0.61903 0.93988 0.13719 1.00000 0.05761 0.03020 0.03808 0.00037 0.00113 -0.00207 0.04269 0.00421 0.00010 0.00017 0.00005 0.00000 0.00251 0.00156 0.00135 0.00116 0.00134 0.00154 0.00090 Mn3 0.70162 0.90969 0.04988 1.00000 0.05380 0.03906 0.04313 -0.00284 0.00537 -0.00326 0.04560 0.00435 0.00010 0.00018 0.00006 0.00000 0.00252 0.00169 0.00143 0.00123 0.00138 0.00157 0.00091 Mn4 0.79194 0.87208 -0.03404 1.00000 0.05645 0.04759 0.05007 -0.00256 0.01734 0.00285 0.05040 0.00473 0.00011 0.00019 0.00006 0.00000 0.00260 0.00178 0.00153 0.00135 0.00148 0.00171 0.00094 Mn5 0.88827 0.81932 -0.10972 1.00000 0.05190 0.08563 0.04463 -0.00375 0.01479 0.01553 0.05995 0.00508 0.00011 0.00022 0.00006 0.00000 0.00258 0.00222 0.00152 0.00150 0.00148 0.00193 0.00100 C1 0.58111 0.88579 0.30309 1.00000 0.07897 0.05962 0.02239 -0.00599 0.00143 -0.01916 0.05441 0.02422 0.00060 0.00119 0.00030 0.00000 0.00944 0.00775 0.00562 0.00607 0.00642 0.00730 0.00378 H1 0.60630 0.93615 0.30394 1.00000 0.06529 0.00000 0.00000 C2 0.57648 0.82789 0.33129 1.00000 0.08517 0.08125 0.03291 0.00641 -0.00484 -0.03085 0.06804 0.02855 0.00067 0.00133 0.00034 0.00000 0.01014 0.00876 0.00608 0.00670 0.00710 0.00781 0.00417 H2 0.59797 0.83896 0.35118 1.00000 0.08164 0.00000 0.00000 C3 0.54228 0.76001 0.32909 1.00000 0.09077 0.09401 0.03936 0.02332 -0.00762 -0.03884 0.07672 0.02943 0.00069 0.00143 0.00035 0.00000 0.01033 0.00878 0.00638 0.00706 0.00716 0.00794 0.00426 H3 0.53969 0.71841 0.34755 1.00000 0.09206 0.00000 0.00000 C4 0.50967 0.74517 0.30151 1.00000 0.08796 0.08558 0.04033 0.02604 -0.00325 -0.03768 0.07280 0.02670 0.00064 0.00131 0.00033 0.00000 0.00944 0.00816 0.00637 0.00671 0.00686 0.00760 0.00403 H4 0.48401 0.69601 0.30090 1.00000 0.08736 0.00000 0.00000 C5 0.51450 0.80272 0.27444 1.00000 0.07802 0.06875 0.03614 0.01337 0.00932 -0.02271 0.06096 0.02715 0.00065 0.00129 0.00032 0.00000 0.00818 0.00708 0.00539 0.00573 0.00603 0.00642 0.00345 C6 0.48475 0.78279 0.24010 1.00000 0.06650 0.05897 0.03539 0.01094 0.01794 -0.02342 0.05255 0.02605 0.00062 0.00120 0.00031 0.00000 0.00780 0.00686 0.00542 0.00558 0.00584 0.00623 0.00332 C7 0.44848 0.71136 0.23301 1.00000 0.06570 0.07682 0.04016 0.01427 0.01526 -0.03566 0.06015 0.02621 0.00061 0.00126 0.00033 0.00000 0.00904 0.00786 0.00623 0.00666 0.00664 0.00728 0.00381 H7 0.44163 0.66526 0.24947 1.00000 0.07218 0.00000 0.00000 C8 0.42297 0.70539 0.20384 1.00000 0.07566 0.08671 0.04953 0.01547 0.02068 -0.03567 0.06947 0.02827 0.00064 0.00133 0.00035 0.00000 0.00919 0.00823 0.00673 0.00701 0.00702 0.00764 0.00399 H8 0.39456 0.66307 0.19997 1.00000 0.08336 0.00000 0.00000 C9 0.43751 0.76129 0.17834 1.00000 0.06771 0.08406 0.04764 0.01554 0.01238 -0.03443 0.06613 0.02735 0.00061 0.00125 0.00035 0.00000 0.00908 0.00825 0.00667 0.00669 0.00695 0.00742 0.00396 H9 0.42231 0.75110 0.15645 1.00000 0.07936 0.00000 0.00000 C10 0.47552 0.83311 0.18642 1.00000 0.05192 0.06232 0.03702 0.01132 0.00994 -0.02188 0.05012 0.02572 0.00060 0.00118 0.00031 0.00000 0.00768 0.00677 0.00551 0.00564 0.00580 0.00616 0.00331 C11 0.49709 0.89831 0.16264 1.00000 0.05163 0.05748 0.04440 0.00688 0.00187 -0.02008 0.05182 0.02728 0.00062 0.00121 0.00033 0.00000 0.00799 0.00725 0.00622 0.00611 0.00620 0.00676 0.00354 C12 0.56034 1.12246 0.16422 1.00000 0.04175 0.04491 0.03687 0.01001 0.00730 -0.01977 0.04107 0.02583 0.00053 0.00108 0.00034 0.00000 0.00791 0.00686 0.00588 0.00603 0.00578 0.00694 0.00333 C13 0.60341 1.17168 0.15183 1.00000 0.03913 0.04226 0.03513 0.00705 0.01138 -0.00808 0.03825 0.02536 0.00051 0.00102 0.00033 0.00000 0.00775 0.00644 0.00526 0.00554 0.00536 0.00636 0.00317 C14 0.61267 1.27461 0.15330 1.00000 0.03951 0.03743 0.04662 -0.01067 0.00541 -0.01365 0.04136 0.02348 0.00048 0.00093 0.00031 0.00000 0.00890 0.00710 0.00612 0.00621 0.00648 0.00719 0.00363 H14 0.58920 1.31985 0.16008 1.00000 0.04963 0.00000 0.00000 C15 0.65389 1.31506 0.14551 1.00000 0.05501 0.03507 0.05947 -0.01841 0.01270 -0.01251 0.04947 0.02607 0.00053 0.00105 0.00037 0.00000 0.00959 0.00740 0.00661 0.00630 0.00691 0.00725 0.00383 H15 0.65975 1.38762 0.14675 1.00000 0.05937 0.00000 0.00000 C16 0.68833 1.24661 0.13542 1.00000 0.05310 0.03651 0.04479 -0.02142 0.01517 -0.00302 0.04400 0.02415 0.00050 0.00087 0.00033 0.00000 0.00889 0.00713 0.00608 0.00611 0.00615 0.00710 0.00357 H16 0.71795 1.27233 0.12974 1.00000 0.05280 0.00000 0.00000 C17 0.67832 1.14267 0.13395 1.00000 0.05349 0.04000 0.02401 -0.00669 0.01048 -0.00353 0.03870 0.02450 0.00052 0.00099 0.00031 0.00000 0.00789 0.00629 0.00493 0.00528 0.00534 0.00652 0.00318 C18 0.70947 1.05925 0.12269 1.00000 0.04914 0.04133 0.02945 -0.00651 0.02301 0.00233 0.03813 0.02655 0.00057 0.00104 0.00033 0.00000 0.00820 0.00681 0.00543 0.00577 0.00559 0.00691 0.00333 C19 0.72131 0.80103 0.11913 1.00000 0.05196 0.04017 0.03645 -0.00126 0.00780 0.00862 0.04279 0.02595 0.00061 0.00101 0.00031 0.00000 0.00727 0.00684 0.00588 0.00570 0.00601 0.00660 0.00333 C20 0.72345 0.71805 0.09390 1.00000 0.06799 0.03743 0.04179 -0.00145 0.00166 0.00519 0.04987 0.02649 0.00065 0.00099 0.00031 0.00000 0.00699 0.00625 0.00558 0.00552 0.00593 0.00626 0.00322 C21 0.73164 0.61379 0.10410 1.00000 0.08146 0.04124 0.03802 -0.00772 0.00670 0.01742 0.05390 0.02576 0.00062 0.00087 0.00029 0.00000 0.00823 0.00730 0.00629 0.00600 0.00663 0.00721 0.00365 H21 0.73824 0.59376 0.12631 1.00000 0.06468 0.00000 0.00000 C22 0.72916 0.54446 0.07891 1.00000 0.08637 0.05095 0.05003 -0.01099 -0.00336 0.00175 0.06404 0.02692 0.00067 0.00109 0.00031 0.00000 0.00851 0.00758 0.00661 0.00644 0.00723 0.00739 0.00390 H22 0.73171 0.47267 0.08398 1.00000 0.07685 0.00000 0.00000 C23 0.72319 0.57309 0.04684 1.00000 0.08255 0.04450 0.04496 -0.01508 -0.00239 0.00552 0.05874 0.02687 0.00066 0.00099 0.00026 0.00000 0.00817 0.00716 0.00632 0.00652 0.00689 0.00737 0.00375 H23 0.72356 0.52293 0.03019 1.00000 0.07049 0.00000 0.00000 C24 0.71668 0.67605 0.03952 1.00000 0.06894 0.02991 0.04109 -0.00538 0.00121 0.00904 0.04750 0.02673 0.00065 0.00100 0.00031 0.00000 0.00696 0.00629 0.00555 0.00549 0.00589 0.00643 0.00324 C25 0.70978 0.71716 0.00569 1.00000 0.06839 0.02950 0.04784 0.00184 -0.00435 0.00275 0.05010 0.02741 0.00065 0.00104 0.00032 0.00000 0.00753 0.00669 0.00594 0.00621 0.00628 0.00692 0.00349 C26 0.68317 0.93451 -0.03776 1.00000 0.04952 0.04672 0.03364 0.00595 0.01475 -0.00516 0.04240 0.02785 0.00060 0.00117 0.00032 0.00000 0.00841 0.00708 0.00587 0.00559 0.00620 0.00711 0.00351 C27 0.69938 0.99881 -0.06364 1.00000 0.04362 0.04813 0.04170 -0.00056 0.01403 -0.00989 0.04369 0.02756 0.00056 0.00114 0.00033 0.00000 0.00795 0.00639 0.00560 0.00521 0.00620 0.00696 0.00337 C28 0.67015 1.06869 -0.08355 1.00000 0.03719 0.04797 0.04860 0.00964 0.01228 -0.00488 0.04399 0.02686 0.00055 0.00107 0.00032 0.00000 0.00886 0.00737 0.00666 0.00601 0.00647 0.00719 0.00366 H28 0.63615 1.07715 -0.08328 1.00000 0.05279 0.00000 0.00000 C29 0.69538 1.12431 -0.10366 1.00000 0.03891 0.05263 0.04699 0.01180 0.00954 -0.00723 0.04589 0.02779 0.00059 0.00118 0.00034 0.00000 0.00929 0.00734 0.00659 0.00610 0.00715 0.00807 0.00385 H29 0.67785 1.17563 -0.11716 1.00000 0.05507 0.00000 0.00000 C30 0.74224 1.11160 -0.10558 1.00000 0.04729 0.05216 0.05231 0.00712 0.02858 -0.00551 0.04832 0.02819 0.00054 0.00116 0.00035 0.00000 0.00905 0.00729 0.00655 0.00591 0.00721 0.00805 0.00378 H30 0.75711 1.15098 -0.12059 1.00000 0.05798 0.00000 0.00000 C31 0.76810 1.04311 -0.08625 1.00000 0.04533 0.04386 0.04323 0.00950 0.02259 -0.01621 0.04243 0.02708 0.00053 0.00115 0.00034 0.00000 0.00775 0.00653 0.00570 0.00515 0.00605 0.00660 0.00327 C32 0.82043 1.02029 -0.08660 1.00000 0.05233 0.04427 0.04048 -0.00045 0.02717 -0.00932 0.04352 0.02705 0.00052 0.00113 0.00033 0.00000 0.00816 0.00692 0.00593 0.00559 0.00636 0.00687 0.00341 C33 0.91944 0.90808 -0.04234 1.00000 0.04071 0.05697 0.05328 -0.00525 0.02163 0.00669 0.04877 0.02846 0.00057 0.00122 0.00037 0.00000 0.00843 0.00706 0.00647 0.00637 0.00652 0.00669 0.00353 C34 0.96117 0.83975 -0.04510 1.00000 0.04946 0.06488 0.05124 -0.00745 0.01788 0.00680 0.05411 0.02820 0.00058 0.00122 0.00036 0.00000 0.00807 0.00706 0.00603 0.00603 0.00613 0.00656 0.00342 C35 1.00274 0.82533 -0.02257 1.00000 0.05532 0.06970 0.05226 -0.00674 0.01018 -0.00189 0.05893 0.02762 0.00057 0.00126 0.00036 0.00000 0.00964 0.00818 0.00687 0.00693 0.00683 0.00762 0.00397 H35 1.00834 0.86454 -0.00303 1.00000 0.07072 0.00000 0.00000 C36 1.03670 0.75061 -0.02939 1.00000 0.05237 0.07240 0.06101 -0.00734 0.00821 0.00258 0.06204 0.02890 0.00061 0.00128 0.00038 0.00000 0.00940 0.00877 0.00724 0.00699 0.00719 0.00771 0.00406 H36 1.06743 0.74334 -0.01569 1.00000 0.07444 0.00000 0.00000 C37 1.02503 0.69081 -0.05520 1.00000 0.05436 0.07537 0.06062 -0.00884 -0.00167 0.00990 0.06466 0.02767 0.00060 0.00129 0.00037 0.00000 0.00918 0.00837 0.00727 0.00694 0.00699 0.00778 0.00401 H37 1.04706 0.63840 -0.05973 1.00000 0.07759 0.00000 0.00000 C38 0.98087 0.70403 -0.07572 1.00000 0.05996 0.08988 0.06582 -0.01573 0.00530 0.01881 0.07243 0.03037 0.00065 0.00140 0.00038 0.00000 0.00856 0.00765 0.00643 0.00649 0.00632 0.00705 0.00374 C39 0.96976 0.64927 -0.10854 1.00000 0.06565 0.10834 0.08127 -0.02278 -0.00522 0.02994 0.08698 0.03182 0.00071 0.00151 0.00042 0.00000 0.00917 0.00835 0.00723 0.00702 0.00677 0.00747 0.00404 C40 0.99637 0.56536 -0.11689 1.00000 0.07506 0.13092 0.09362 -0.02494 -0.00454 0.03747 0.10188 0.03427 0.00070 0.00153 0.00044 0.00000 0.01022 0.00994 0.00873 0.00856 0.00816 0.00872 0.00474 H40 1.02350 0.53844 -0.10244 1.00000 0.12225 0.00000 0.00000 C41 0.98198 0.52433 -0.14621 1.00000 0.08417 0.14848 0.10608 -0.02966 -0.01154 0.03804 0.11589 0.03691 0.00078 0.00173 0.00049 0.00000 0.01092 0.01054 0.00950 0.00911 0.00853 0.00935 0.00503 H41 1.00022 0.46800 -0.15276 1.00000 0.13907 0.00000 0.00000 C42 0.94233 0.55900 -0.16739 1.00000 0.08649 0.15361 0.10408 -0.02832 -0.01010 0.03927 0.11755 0.03771 0.00079 0.00176 0.00049 0.00000 0.01132 0.01077 0.00962 0.00910 0.00846 0.00957 0.00513 H42 0.93387 0.53225 -0.18880 1.00000 0.14106 0.00000 0.00000 C43 0.91466 0.63826 -0.15493 1.00000 0.08100 0.14115 0.09876 -0.03308 -0.01663 0.04022 0.11042 0.03459 0.00076 0.00170 0.00047 0.00000 0.01057 0.01045 0.00919 0.00868 0.00827 0.00901 0.00489 H43 0.88386 0.65783 -0.16687 1.00000 0.13250 0.00000 0.00000 N1 0.55152 0.87090 0.27626 1.00000 0.06501 0.06040 0.02317 -0.00139 -0.00416 -0.01060 0.05078 0.02036 0.00048 0.00096 0.00024 0.00000 0.00878 0.00698 0.00501 0.00548 0.00566 0.00649 0.00334 N2 0.49677 0.84411 0.21766 1.00000 0.05966 0.06011 0.03638 0.00462 0.02174 -0.02044 0.05050 0.01972 0.00048 0.00092 0.00025 0.00000 0.00763 0.00677 0.00541 0.00547 0.00571 0.00620 0.00318 N3 0.48571 0.87367 0.13124 1.00000 0.05702 0.07256 0.04614 0.01388 -0.00542 -0.00955 0.06010 0.02172 0.00048 0.00099 0.00026 0.00000 0.01074 0.00920 0.00755 0.00738 0.00749 0.00859 0.00425 H3A 0.49648 0.91210 0.11645 1.00000 0.07212 0.00000 0.00000 H3B 0.46745 0.81898 0.12532 1.00000 0.07212 0.00000 0.00000 N4 0.52291 0.97400 0.17570 1.00000 0.05381 0.04297 0.03621 0.00377 0.00810 -0.01777 0.04424 0.02046 0.00047 0.00086 0.00025 0.00000 0.00813 0.00672 0.00574 0.00532 0.00548 0.00630 0.00318 N5 0.55342 1.02241 0.15554 1.00000 0.05344 0.04611 0.04037 0.01158 -0.00034 -0.01714 0.04752 0.01974 0.00041 0.00085 0.00026 0.00000 0.00781 0.00661 0.00577 0.00560 0.00549 0.00652 0.00320 N6 0.53282 1.17738 0.18042 1.00000 0.02573 0.03380 0.05034 -0.00461 0.01354 0.00243 0.03580 0.01977 0.00039 0.00082 0.00025 0.00000 0.01002 0.00769 0.00736 0.00628 0.00660 0.00727 0.00357 H6A 0.50698 1.14913 0.18670 1.00000 0.04296 0.00000 0.00000 H6B 0.54013 1.24264 0.18506 1.00000 0.04296 0.00000 0.00000 N7 0.63509 1.10857 0.14230 1.00000 0.05099 0.04936 0.02606 -0.00876 0.00711 -0.00415 0.04204 0.01969 0.00043 0.00083 0.00026 0.00000 0.00834 0.00659 0.00505 0.00503 0.00541 0.00646 0.00318 N8 0.74709 1.08846 0.10939 1.00000 0.04322 0.05121 0.03816 0.00192 0.00129 0.00718 0.04478 0.02011 0.00040 0.00082 0.00025 0.00000 0.01082 0.00836 0.00699 0.00638 0.00683 0.00803 0.00389 H8A 0.76386 1.04226 0.10023 1.00000 0.05374 0.00000 0.00000 H8B 0.75554 1.15424 0.10964 1.00000 0.05374 0.00000 0.00000 N9 0.69322 0.96440 0.12394 1.00000 0.04818 0.02558 0.04907 -0.00165 0.01232 -0.00176 0.04045 0.02104 0.00042 0.00081 0.00027 0.00000 0.00773 0.00639 0.00569 0.00553 0.00544 0.00630 0.00308 N10 0.71732 0.89382 0.10601 1.00000 0.04725 0.02937 0.03998 -0.00993 0.01456 -0.00236 0.03803 0.01958 0.00046 0.00079 0.00025 0.00000 0.00741 0.00647 0.00570 0.00514 0.00541 0.00622 0.00301 N11 0.71764 0.77937 0.14893 1.00000 0.07541 0.05347 0.02288 0.01074 -0.00146 0.00198 0.05162 0.01985 0.00046 0.00082 0.00022 0.00000 0.01103 0.00828 0.00614 0.00619 0.00679 0.00795 0.00401 H11A 0.71199 0.82909 0.16229 1.00000 0.06195 0.00000 0.00000 H11B 0.72080 0.71490 0.15585 1.00000 0.06195 0.00000 0.00000 N12 0.71728 0.74374 0.06355 1.00000 0.06416 0.03685 0.04165 0.00231 -0.01034 0.00430 0.04964 0.02133 0.00051 0.00082 0.00026 0.00000 0.00720 0.00635 0.00557 0.00533 0.00593 0.00608 0.00319 N13 0.71723 0.65734 -0.01878 1.00000 0.08522 0.02368 0.04128 -0.00281 0.02143 0.00078 0.04882 0.02098 0.00048 0.00082 0.00023 0.00000 0.01134 0.00755 0.00714 0.00605 0.00735 0.00752 0.00393 H13A 0.71692 0.68429 -0.03821 1.00000 0.05858 0.00000 0.00000 H13B 0.72251 0.59056 -0.01565 1.00000 0.05858 0.00000 0.00000 N14 0.70171 0.81609 0.00363 1.00000 0.06886 0.02974 0.04070 0.00665 0.00275 -0.00514 0.04711 0.02089 0.00049 0.00082 0.00024 0.00000 0.00758 0.00621 0.00544 0.00562 0.00579 0.00641 0.00318 N15 0.71089 0.85835 -0.02530 1.00000 0.06532 0.04593 0.03840 0.00526 0.00389 -0.00564 0.05038 0.02124 0.00045 0.00089 0.00027 0.00000 0.00797 0.00680 0.00560 0.00547 0.00593 0.00644 0.00329 N16 0.63947 0.95922 -0.02844 1.00000 0.06838 0.05286 0.06030 0.02357 0.01929 -0.00635 0.05953 0.02349 0.00047 0.00096 0.00029 0.00000 0.01213 0.00875 0.00818 0.00708 0.00819 0.00887 0.00433 H16A 0.62867 0.92279 -0.01322 1.00000 0.07143 0.00000 0.00000 H16B 0.62214 1.01155 -0.03767 1.00000 0.07143 0.00000 0.00000 N17 0.74735 0.99009 -0.06576 1.00000 0.04425 0.03634 0.04171 0.00911 0.01748 -0.01760 0.03960 0.02099 0.00043 0.00086 0.00026 0.00000 0.00804 0.00606 0.00550 0.00502 0.00608 0.00673 0.00318 N18 0.84391 1.05699 -0.10933 1.00000 0.05979 0.07310 0.03794 -0.00021 0.03482 -0.01209 0.05396 0.02216 0.00047 0.00095 0.00027 0.00000 0.01095 0.00926 0.00700 0.00667 0.00700 0.00824 0.00403 H18A 0.87561 1.04705 -0.10787 1.00000 0.06475 0.00000 0.00000 H18B 0.82785 1.09137 -0.12594 1.00000 0.06475 0.00000 0.00000 N19 0.84291 0.96772 -0.06095 1.00000 0.05193 0.03741 0.05407 0.00063 0.02495 -0.00444 0.04599 0.02157 0.00043 0.00089 0.00028 0.00000 0.00843 0.00661 0.00589 0.00534 0.00612 0.00640 0.00324 N20 0.88652 0.92738 -0.06763 1.00000 0.04945 0.04372 0.06452 -0.00588 0.01113 -0.00002 0.05235 0.02209 0.00047 0.00089 0.00029 0.00000 0.00871 0.00646 0.00641 0.00581 0.00644 0.00661 0.00338 N21 0.91678 0.95688 -0.01209 1.00000 0.05908 0.08297 0.08299 0.00702 0.03476 0.01257 0.07244 0.02535 0.00052 0.00104 0.00031 0.00000 0.01126 0.01032 0.00977 0.00869 0.00869 0.00904 0.00457 H21A 0.89282 1.00031 -0.01042 1.00000 0.08693 0.00000 0.00000 H21B 0.93909 0.94366 0.00497 1.00000 0.08693 0.00000 0.00000 N22 0.95189 0.78415 -0.07167 1.00000 0.05285 0.07263 0.04714 -0.01431 0.01728 0.01480 0.05652 0.02241 0.00047 0.00102 0.00028 0.00000 0.00817 0.00755 0.00589 0.00597 0.00605 0.00670 0.00340 N23 0.93094 0.68487 -0.12721 1.00000 0.07043 0.12078 0.07918 -0.02711 -0.01258 0.03323 0.09286 0.02711 0.00059 0.00122 0.00035 0.00000 0.00964 0.00912 0.00799 0.00747 0.00720 0.00798 0.00420 C51 0.46082 1.07582 0.25597 1.00000 0.07119 0.06287 0.06220 0.00443 0.02485 -0.01719 0.06386 0.02981 0.00058 0.00131 0.00040 0.00000 0.01048 0.00801 0.00726 0.00654 0.00830 0.00895 0.00428 H51 0.44314 1.02503 0.24233 1.00000 0.07664 0.00000 0.00000 C52 0.43635 1.13946 0.27592 1.00000 0.07371 0.06493 0.07901 -0.00102 0.02926 -0.03281 0.07068 0.03017 0.00060 0.00129 0.00041 0.00000 0.01043 0.00867 0.00818 0.00699 0.00804 0.00853 0.00431 H52 0.40245 1.13092 0.27651 1.00000 0.08481 0.00000 0.00000 C53 0.46148 1.20888 0.29311 1.00000 0.07167 0.06205 0.08471 -0.01825 0.03050 -0.03230 0.07083 0.03143 0.00062 0.00132 0.00042 0.00000 0.01046 0.00822 0.00808 0.00695 0.00859 0.00915 0.00437 H53 0.44485 1.25953 0.30376 1.00000 0.08500 0.00000 0.00000 C54 0.51125 1.21276 0.29670 1.00000 0.06998 0.05862 0.08069 -0.02571 0.01895 -0.02530 0.06901 0.02709 0.00056 0.00123 0.00037 0.00000 0.01001 0.00775 0.00768 0.00673 0.00842 0.00879 0.00430 H54 0.52959 1.25286 0.31353 1.00000 0.08282 0.00000 0.00000 C55 0.53425 1.15727 0.27540 1.00000 0.06790 0.05617 0.05463 -0.00768 0.02381 -0.02562 0.05803 0.02778 0.00055 0.00123 0.00037 0.00000 0.00859 0.00695 0.00624 0.00559 0.00661 0.00720 0.00357 C56 0.58896 1.16277 0.27137 1.00000 0.07350 0.05368 0.05170 -0.01440 0.02178 -0.02156 0.05834 0.02708 0.00055 0.00120 0.00037 0.00000 0.00841 0.00689 0.00608 0.00550 0.00646 0.00720 0.00356 C57 0.62273 1.22860 0.28778 1.00000 0.08023 0.05698 0.05898 -0.02719 0.01921 -0.02570 0.06452 0.02658 0.00062 0.00124 0.00038 0.00000 0.01012 0.00751 0.00688 0.00631 0.00785 0.00869 0.00419 H57 0.61245 1.27984 0.30158 1.00000 0.07742 0.00000 0.00000 C58 0.66874 1.22284 0.28495 1.00000 0.07809 0.06359 0.06145 -0.03233 0.02162 -0.01528 0.06657 0.02870 0.00064 0.00128 0.00039 0.00000 0.01023 0.00779 0.00705 0.00639 0.00800 0.00885 0.00426 H58 0.69140 1.26917 0.29702 1.00000 0.07988 0.00000 0.00000 C59 0.68545 1.15019 0.26461 1.00000 0.07424 0.06120 0.05693 -0.02664 0.01990 -0.01225 0.06310 0.02519 0.00057 0.00117 0.00036 0.00000 0.00967 0.00795 0.00698 0.00629 0.00709 0.00781 0.00403 H59 0.71912 1.14414 0.26290 1.00000 0.07571 0.00000 0.00000 C60 0.64982 1.08650 0.24679 1.00000 0.06781 0.05209 0.03925 -0.01193 0.01097 -0.01295 0.05279 0.02595 0.00056 0.00117 0.00034 0.00000 0.00863 0.00660 0.00568 0.00525 0.00621 0.00718 0.00351 C61 0.65932 1.00475 0.22299 1.00000 0.06468 0.03906 0.03652 -0.00768 0.00965 -0.00257 0.04659 0.02787 0.00062 0.00119 0.00035 0.00000 0.00914 0.00708 0.00594 0.00574 0.00635 0.00712 0.00371 C62 0.60958 0.77932 0.19280 1.00000 0.04973 0.03592 0.02957 -0.00023 0.01118 -0.00513 0.03788 0.02380 0.00060 0.00103 0.00029 0.00000 0.00753 0.00680 0.00534 0.00571 0.00573 0.00662 0.00328 C63 0.59666 0.71973 0.16145 1.00000 0.04965 0.02988 0.03382 -0.00638 0.00160 -0.00859 0.03835 0.02274 0.00059 0.00099 0.00029 0.00000 0.00703 0.00625 0.00517 0.00529 0.00547 0.00608 0.00311 C64 0.58014 0.62153 0.15913 1.00000 0.06122 0.02100 0.04378 0.00380 0.00030 -0.01520 0.04291 0.01973 0.00059 0.00088 0.00026 0.00000 0.00818 0.00682 0.00604 0.00588 0.00631 0.00680 0.00351 H64 0.57623 0.58639 0.17858 1.00000 0.05149 0.00000 0.00000 C65 0.56885 0.57026 0.13075 1.00000 0.06864 0.02380 0.04149 -0.00256 -0.00576 -0.00945 0.04627 0.02341 0.00060 0.00100 0.00030 0.00000 0.00838 0.00708 0.00613 0.00573 0.00659 0.00678 0.00361 H65 0.55907 0.49962 0.13016 1.00000 0.05552 0.00000 0.00000 C66 0.57210 0.62557 0.10181 1.00000 0.06984 0.02481 0.04180 -0.00772 -0.00838 -0.01127 0.04741 0.02359 0.00060 0.00094 0.00030 0.00000 0.00834 0.00687 0.00604 0.00592 0.00647 0.00689 0.00361 H66 0.56247 0.59484 0.08105 1.00000 0.05689 0.00000 0.00000 C67 0.58968 0.72513 0.10486 1.00000 0.05291 0.02865 0.04141 -0.01166 -0.00420 -0.01578 0.04230 0.02339 0.00060 0.00099 0.00029 0.00000 0.00711 0.00623 0.00534 0.00535 0.00558 0.00610 0.00319 C68 0.59891 0.79277 0.07723 1.00000 0.05401 0.03483 0.03690 0.00657 -0.00823 -0.01248 0.04364 0.02522 0.00060 0.00104 0.00030 0.00000 0.00739 0.00679 0.00573 0.00598 0.00592 0.00672 0.00340 C69 0.60939 1.04402 0.05831 1.00000 0.04799 0.04459 0.03056 0.00438 0.00775 -0.01364 0.04089 0.02618 0.00056 0.00107 0.00032 0.00000 0.00805 0.00696 0.00547 0.00607 0.00583 0.00708 0.00345 C70 0.64357 1.11272 0.04325 1.00000 0.05064 0.04379 0.03385 0.00087 0.01565 -0.00768 0.04178 0.02653 0.00054 0.00102 0.00033 0.00000 0.00809 0.00646 0.00524 0.00547 0.00570 0.00663 0.00329 C71 0.63245 1.21943 0.03860 1.00000 0.05352 0.03661 0.05094 0.00401 0.03323 -0.00151 0.04428 0.02599 0.00051 0.00088 0.00033 0.00000 0.00908 0.00719 0.00628 0.00616 0.00629 0.00707 0.00359 H71 0.60213 1.24812 0.04205 1.00000 0.05314 0.00000 0.00000 C72 0.66853 1.27820 0.02878 1.00000 0.05833 0.04045 0.05971 0.00653 0.03848 0.00795 0.04963 0.02885 0.00056 0.00109 0.00037 0.00000 0.00982 0.00745 0.00670 0.00627 0.00680 0.00725 0.00380 H72 0.66413 1.35117 0.02730 1.00000 0.05955 0.00000 0.00000 C73 0.71082 1.23671 0.02097 1.00000 0.05073 0.04719 0.05916 0.00821 0.02326 0.00262 0.05077 0.02822 0.00054 0.00101 0.00037 0.00000 0.00916 0.00729 0.00660 0.00650 0.00672 0.00741 0.00374 H73 0.73377 1.27821 0.01214 1.00000 0.06092 0.00000 0.00000 C74 0.71840 1.13310 0.02648 1.00000 0.04646 0.04170 0.04947 0.01074 0.01456 -0.00174 0.04512 0.02814 0.00054 0.00105 0.00036 0.00000 0.00798 0.00651 0.00566 0.00568 0.00582 0.00646 0.00329 C75 0.76349 1.07853 0.02028 1.00000 0.03641 0.03103 0.04946 0.00459 0.01562 0.00509 0.03801 0.02786 0.00055 0.00104 0.00036 0.00000 0.00788 0.00680 0.00621 0.00581 0.00608 0.00669 0.00335 C76 0.82347 0.85615 0.04037 1.00000 0.07611 0.04334 0.06165 -0.00166 0.01652 0.01990 0.05977 0.03038 0.00065 0.00113 0.00036 0.00000 0.00822 0.00714 0.00668 0.00624 0.00667 0.00686 0.00366 C77 0.84544 0.76198 0.02829 1.00000 0.10667 0.05733 0.05716 0.00246 0.02679 0.03900 0.07222 0.02619 0.00051 0.00107 0.00034 0.00000 0.00819 0.00684 0.00623 0.00599 0.00656 0.00676 0.00357 C78 0.86765 0.68348 0.04851 1.00000 0.14886 0.08301 0.07900 0.00110 0.02314 0.06707 0.10310 0.02922 0.00055 0.00100 0.00038 0.00000 0.00985 0.00854 0.00803 0.00726 0.00813 0.00838 0.00447 H78 0.87446 0.68720 0.07156 1.00000 0.12372 0.00000 0.00000 C79 0.87828 0.59991 0.03037 1.00000 0.16724 0.09893 0.09184 -0.00130 0.02186 0.07261 0.11924 0.02867 0.00050 0.00124 0.00038 0.00000 0.01030 0.00890 0.00851 0.00806 0.00891 0.00867 0.00479 H79 0.89343 0.54229 0.04213 1.00000 0.14308 0.00000 0.00000 C80 0.86979 0.59112 -0.00138 1.00000 0.15021 0.09310 0.07645 -0.00226 0.02329 0.06391 0.10604 0.02514 0.00057 0.00111 0.00028 0.00000 0.00986 0.00858 0.00797 0.00770 0.00842 0.00826 0.00454 H80 0.87873 0.52992 -0.01166 1.00000 0.12725 0.00000 0.00000 C81 0.84856 0.66911 -0.01882 1.00000 0.10943 0.06637 0.05050 -0.00834 0.02899 0.04211 0.07366 0.02588 0.00053 0.00109 0.00034 0.00000 0.00830 0.00719 0.00624 0.00594 0.00654 0.00687 0.00363 C82 0.84068 0.66963 -0.05481 1.00000 0.08318 0.06056 0.03744 -0.01601 0.03999 0.02646 0.05705 0.03057 0.00066 0.00119 0.00031 0.00000 0.00865 0.00738 0.00608 0.00592 0.00629 0.00682 0.00357 C83 0.78031 0.77996 -0.12143 1.00000 0.05322 0.06068 0.05870 -0.01494 0.01441 0.01388 0.05694 0.02976 0.00062 0.00131 0.00035 0.00000 0.00893 0.00689 0.00653 0.00638 0.00687 0.00754 0.00377 C84 0.78720 0.81631 -0.15392 1.00000 0.05849 0.08936 0.05156 -0.00252 0.00627 0.00658 0.06676 0.02984 0.00060 0.00142 0.00035 0.00000 0.00870 0.00708 0.00591 0.00626 0.00690 0.00737 0.00376 C85 0.75327 0.81621 -0.18183 1.00000 0.07012 0.11472 0.05567 0.00022 -0.00103 -0.00893 0.08141 0.02851 0.00061 0.00149 0.00036 0.00000 0.00969 0.00850 0.00712 0.00762 0.00768 0.00823 0.00434 H85 0.72083 0.79249 -0.18173 1.00000 0.09769 0.00000 0.00000 C86 0.76800 0.85235 -0.21062 1.00000 0.07283 0.11968 0.05842 -0.00393 0.00193 -0.00778 0.08460 0.03165 0.00067 0.00155 0.00039 0.00000 0.01029 0.00910 0.00719 0.00770 0.00851 0.00882 0.00463 H86 0.74626 0.85047 -0.23073 1.00000 0.10152 0.00000 0.00000 C87 0.81307 0.88911 -0.20890 1.00000 0.06668 0.12680 0.05127 -0.00863 0.01241 0.00256 0.08126 0.03022 0.00063 0.00155 0.00036 0.00000 0.00998 0.00879 0.00677 0.00740 0.00793 0.00869 0.00439 H87 0.82320 0.91656 -0.22789 1.00000 0.09752 0.00000 0.00000 C88 0.84552 0.88818 -0.18003 1.00000 0.06189 0.11324 0.04332 -0.00818 0.01700 0.00640 0.07187 0.02894 0.00060 0.00147 0.00036 0.00000 0.00839 0.00741 0.00579 0.00635 0.00670 0.00721 0.00370 C89 0.89764 0.93002 -0.17612 1.00000 0.06137 0.11457 0.03932 -0.01022 0.02635 0.01013 0.06973 0.02947 0.00060 0.00146 0.00036 0.00000 0.00862 0.00767 0.00590 0.00639 0.00668 0.00730 0.00368 C90 0.91809 0.97649 -0.20059 1.00000 0.06890 0.10391 0.05187 -0.00839 0.02355 0.01405 0.07337 0.03264 0.00062 0.00128 0.00039 0.00000 0.01035 0.00893 0.00705 0.00726 0.00798 0.00860 0.00435 H90 0.90069 0.97961 -0.22216 1.00000 0.08804 0.00000 0.00000 C91 0.96283 1.01688 -0.19321 1.00000 0.07511 0.10880 0.06305 0.00162 0.02581 0.01878 0.08070 0.03376 0.00069 0.00150 0.00041 0.00000 0.01087 0.00924 0.00757 0.00785 0.00826 0.00900 0.00450 H91 0.97563 1.05550 -0.20933 1.00000 0.09684 0.00000 0.00000 C92 0.99095 1.00476 -0.16330 1.00000 0.07834 0.12832 0.06648 0.00039 0.02387 0.01380 0.08970 0.03349 0.00068 0.00157 0.00041 0.00000 0.01083 0.00957 0.00792 0.00823 0.00807 0.00898 0.00458 H92 1.02390 1.02781 -0.15854 1.00000 0.10764 0.00000 0.00000 C93 0.96669 0.95455 -0.13979 1.00000 0.07213 0.13195 0.06097 0.00172 0.02422 0.00994 0.08686 0.03417 0.00068 0.00161 0.00042 0.00000 0.01090 0.00966 0.00765 0.00780 0.00825 0.00917 0.00464 H93 0.98290 0.95027 -0.11793 1.00000 0.10423 0.00000 0.00000 N51 0.50716 1.08706 0.25638 1.00000 0.06505 0.05604 0.04114 -0.00444 0.02708 -0.02098 0.05203 0.02239 0.00046 0.00096 0.00028 0.00000 0.00938 0.00695 0.00584 0.00530 0.00692 0.00781 0.00355 N52 0.60303 1.09177 0.25250 1.00000 0.07197 0.04755 0.04437 -0.00723 0.01199 -0.01893 0.05435 0.02042 0.00045 0.00091 0.00028 0.00000 0.00861 0.00656 0.00583 0.00527 0.00639 0.00734 0.00345 N53 0.70019 1.01505 0.20994 1.00000 0.09920 0.01318 0.03389 -0.00989 -0.01825 -0.00279 0.05197 0.01998 0.00047 0.00082 0.00026 0.00000 0.01286 0.00685 0.00684 0.00582 0.00748 0.00807 0.00432 H53A 0.70607 0.97213 0.19462 1.00000 0.06236 0.00000 0.00000 H53B 0.72115 1.06473 0.21669 1.00000 0.06236 0.00000 0.00000 N54 0.62458 0.93795 0.21650 1.00000 0.05728 0.04188 0.02811 -0.00614 0.00309 0.00821 0.04285 0.02079 0.00044 0.00086 0.00024 0.00000 0.00830 0.00687 0.00514 0.00515 0.00563 0.00630 0.00325 N55 0.62729 0.87536 0.18878 1.00000 0.04876 0.04000 0.03011 0.00023 0.00959 0.00144 0.03926 0.01912 0.00045 0.00082 0.00023 0.00000 0.00764 0.00653 0.00501 0.00525 0.00532 0.00628 0.00307 N56 0.60362 0.73841 0.22029 1.00000 0.06313 0.02263 0.04312 0.01051 0.00003 0.00176 0.04391 0.01833 0.00045 0.00077 0.00022 0.00000 0.01068 0.00730 0.00708 0.00601 0.00709 0.00713 0.00384 H56A 0.61137 0.77385 0.23843 1.00000 0.05269 0.00000 0.00000 H56B 0.59184 0.67520 0.22081 1.00000 0.05269 0.00000 0.00000 N57 0.60089 0.77021 0.13486 1.00000 0.04294 0.03038 0.03569 -0.00640 -0.00178 -0.00534 0.03724 0.01800 0.00046 0.00077 0.00023 0.00000 0.00707 0.00615 0.00524 0.00502 0.00541 0.00581 0.00300 N58 0.60273 0.74690 0.04994 1.00000 0.06533 0.02041 0.02497 0.00375 0.01454 -0.00454 0.03610 0.01970 0.00044 0.00080 0.00023 0.00000 0.01025 0.00691 0.00604 0.00532 0.00631 0.00690 0.00352 H58A 0.60937 0.78340 0.03336 1.00000 0.04332 0.00000 0.00000 H58B 0.59867 0.67939 0.04807 1.00000 0.04332 0.00000 0.00000 N59 0.60384 0.89110 0.08381 1.00000 0.05409 0.03911 0.03080 0.00837 -0.00700 -0.01229 0.04287 0.01958 0.00047 0.00081 0.00024 0.00000 0.00745 0.00651 0.00532 0.00548 0.00536 0.00640 0.00314 N60 0.62523 0.94841 0.06081 1.00000 0.04729 0.03666 0.03593 0.00333 0.00381 -0.01847 0.04028 0.01954 0.00041 0.00082 0.00026 0.00000 0.00759 0.00648 0.00533 0.00558 0.00535 0.00638 0.00311 N61 0.57025 1.07735 0.06809 1.00000 0.02802 0.05394 0.04643 0.00616 0.00779 0.01102 0.04260 0.02031 0.00040 0.00085 0.00026 0.00000 0.00763 0.00670 0.00592 0.00546 0.00566 0.00623 0.00371 H61A 0.55193 1.03437 0.07728 1.00000 0.05112 0.00000 0.00000 H61B 0.56192 1.14302 0.06557 1.00000 0.05112 0.00000 0.00000 N62 0.68487 1.07595 0.03749 1.00000 0.04772 0.04086 0.04318 0.00684 0.00529 -0.00253 0.04415 0.02187 0.00044 0.00084 0.00028 0.00000 0.00850 0.00655 0.00556 0.00530 0.00598 0.00650 0.00330 N63 0.79111 1.11720 0.00028 1.00000 0.05633 0.03159 0.07836 -0.00377 0.02504 0.01713 0.05386 0.02257 0.00046 0.00089 0.00030 0.00000 0.01137 0.00780 0.00923 0.00715 0.00807 0.00802 0.00413 H63A 0.81441 1.07922 -0.00581 1.00000 0.06463 0.00000 0.00000 H63B 0.78625 1.18100 -0.00700 1.00000 0.06463 0.00000 0.00000 N64 0.76771 0.98597 0.03228 1.00000 0.03939 0.02356 0.05212 -0.00958 0.00533 0.00105 0.03859 0.02030 0.00040 0.00082 0.00027 0.00000 0.00777 0.00634 0.00598 0.00533 0.00564 0.00617 0.00311 N65 0.80105 0.92408 0.01999 1.00000 0.06015 0.03287 0.05382 -0.00489 0.01047 -0.00271 0.04881 0.02140 0.00048 0.00084 0.00027 0.00000 0.00826 0.00682 0.00625 0.00538 0.00595 0.00636 0.00328 N66 0.82278 0.86252 0.07305 1.00000 0.03922 0.05829 0.04515 0.00143 0.02615 0.01685 0.04541 0.02115 0.00043 0.00084 0.00025 0.00000 0.00991 0.00830 0.00711 0.00669 0.00690 0.00764 0.00373 H66A 0.80693 0.91337 0.08083 1.00000 0.05450 0.00000 0.00000 H66B 0.83818 0.81576 0.08629 1.00000 0.05450 0.00000 0.00000 N67 0.83666 0.75137 -0.00425 1.00000 0.09988 0.05443 0.04661 -0.00972 0.03163 0.03088 0.06478 0.02166 0.00045 0.00086 0.00026 0.00000 0.00842 0.00676 0.00591 0.00569 0.00635 0.00670 0.00341 N68 0.86306 0.60210 -0.07120 1.00000 0.06817 0.07655 0.05125 -0.00706 0.03713 0.02105 0.06228 0.02384 0.00049 0.00096 0.00026 0.00000 0.01146 0.00978 0.00790 0.00737 0.00762 0.00890 0.00430 H68A 0.85811 0.60360 -0.09259 1.00000 0.07474 0.00000 0.00000 H68B 0.88290 0.55565 -0.06072 1.00000 0.07474 0.00000 0.00000 N69 0.80997 0.74312 -0.06809 1.00000 0.07186 0.05702 0.04666 -0.01090 0.02944 0.01197 0.05632 0.02328 0.00050 0.00095 0.00026 0.00000 0.00843 0.00687 0.00596 0.00588 0.00618 0.00639 0.00337 N70 0.81783 0.75904 -0.09940 1.00000 0.06434 0.04631 0.04798 -0.01249 0.01512 0.01068 0.05221 0.02229 0.00047 0.00091 0.00027 0.00000 0.00854 0.00629 0.00602 0.00586 0.00614 0.00644 0.00335 N71 0.73140 0.76708 -0.11594 1.00000 0.04750 0.06980 0.06523 -0.02208 0.00438 -0.00911 0.06137 0.02193 0.00048 0.00097 0.00031 0.00000 0.01140 0.00918 0.00850 0.00750 0.00832 0.00934 0.00437 H71A 0.72562 0.74413 -0.09705 1.00000 0.07364 0.00000 0.00000 H71B 0.70687 0.78204 -0.13144 1.00000 0.07364 0.00000 0.00000 N72 0.83237 0.84808 -0.15315 1.00000 0.05903 0.09927 0.03814 -0.00502 0.01552 0.00116 0.06463 0.02279 0.00048 0.00110 0.00027 0.00000 0.00870 0.00757 0.00566 0.00604 0.00680 0.00748 0.00367 N73 0.92291 0.91423 -0.14728 1.00000 0.07256 0.12779 0.05021 -0.00075 0.02254 0.00623 0.08212 0.02668 0.00053 0.00126 0.00031 0.00000 0.00979 0.00860 0.00648 0.00693 0.00729 0.00821 0.00400 O1 0.47801 0.95070 0.06430 1.00000 0.09087 0.08037 0.05170 -0.00420 0.00291 -0.00468 0.07526 0.01314 0.00038 0.00064 0.00019 0.00000 0.01012 0.00838 0.00679 0.00656 0.00682 0.00782 0.00383 O2 0.49288 0.77831 0.04922 1.00000 0.06204 0.09200 0.09438 0.02547 0.00050 0.02771 0.08415 0.01906 0.00035 0.00064 0.00024 0.00000 0.01027 0.00919 0.00876 0.00769 0.00750 0.00839 0.00417 O3 0.46985 0.90693 0.00906 1.00000 0.08840 0.07456 0.03457 0.01843 0.00887 -0.00340 0.06596 0.01647 0.00037 0.00069 0.00016 0.00000 0.00980 0.00794 0.00587 0.00572 0.00614 0.00730 0.00363 O4 0.41264 0.84635 0.04055 1.00000 0.05069 0.06404 0.08552 0.00714 0.00306 -0.00747 0.06763 0.01600 0.00028 0.00071 0.00023 0.00000 0.00995 0.00784 0.00814 0.00647 0.00750 0.00808 0.00382 Cl1 0.46389 0.86905 0.04048 1.00000 0.06404 0.06803 0.05040 0.00697 0.01260 0.00573 0.06045 0.00894 0.00021 0.00037 0.00010 0.00000 0.00473 0.00360 0.00260 0.00254 0.00285 0.00367 0.00157 O11_a 0.43299 0.12476 0.18741 0.69420 0.06486 0.10683 0.05937 0.00792 0.00429 -0.00478 0.07766 0.02605 0.00060 0.00178 0.00046 0.03023 0.01060 0.01078 0.00973 0.00878 0.00866 0.00986 0.00535 O12_a 0.38486 -0.00355 0.15517 0.69420 0.09517 0.09534 0.06902 0.00153 -0.01225 0.00692 0.08933 0.03122 0.00078 0.00132 0.00051 0.03023 0.01093 0.00992 0.01009 0.00888 0.00936 0.00941 0.00532 O13_a 0.36026 0.06197 0.20271 0.69420 0.09248 0.11673 0.05431 0.00456 0.00562 -0.01056 0.08853 0.04144 0.00083 0.00177 0.00041 0.03023 0.01045 0.01182 0.00814 0.00905 0.00824 0.01021 0.00544 O14_a 0.35891 0.17128 0.15688 0.69420 0.10420 0.12602 0.06961 -0.00341 -0.00284 -0.00009 0.10181 0.04677 0.00075 0.00149 0.00055 0.03023 0.01098 0.01153 0.00995 0.00955 0.00919 0.01051 0.00566 Cl11_a 0.38366 0.08667 0.17538 0.69420 0.08926 0.11549 0.05884 0.00134 -0.00674 0.00671 0.08994 0.02113 0.00052 0.00095 0.00027 0.03023 0.00596 0.00573 0.00402 0.00411 0.00402 0.00499 0.00246 O15_b 0.42784 0.15589 0.17586 0.30580 0.07518 0.10718 0.06102 0.00276 -0.01401 0.00958 0.08389 0.06417 0.00144 0.00330 0.00121 0.03023 0.01233 0.01274 0.01209 0.01147 0.01156 0.01167 0.00694 O16_b 0.39903 -0.01736 0.17071 0.30580 0.09512 0.10339 0.06150 0.00150 -0.00184 0.00105 0.08828 0.08942 0.00180 0.00229 0.00119 0.03023 0.01256 0.01191 0.01190 0.01167 0.01152 0.01181 0.00671 O17_b 0.36359 0.10178 0.20298 0.30580 0.09074 0.11181 0.05715 0.00660 0.00394 0.00313 0.08745 0.08614 0.00187 0.00401 0.00087 0.03023 0.01203 0.01294 0.01079 0.01144 0.01089 0.01199 0.00679 O18_b 0.35068 0.12073 0.14565 0.30580 0.10421 0.12082 0.07049 -0.00207 0.00266 0.01095 0.09977 0.08600 0.00141 0.00425 0.00093 0.03023 0.01241 0.01274 0.01191 0.01160 0.01133 0.01210 0.00687 Cl15_b 0.38478 0.08939 0.17401 0.30580 0.08912 0.11368 0.06056 0.00098 -0.00543 0.00546 0.08973 0.04505 0.00115 0.00206 0.00058 0.03023 0.00706 0.00698 0.00581 0.00575 0.00568 0.00638 0.00347 O21_a 0.75456 0.20408 0.20590 0.45450 0.10135 0.07071 0.08327 -0.00324 -0.00303 -0.01569 0.08710 0.02829 0.00086 0.00169 0.00057 0.01080 0.01143 0.01012 0.00984 0.00970 0.00952 0.01012 0.00561 O22_a 0.78413 0.27365 0.25781 0.45450 0.09279 0.06727 0.07296 -0.00155 0.00744 -0.01176 0.07833 0.04847 0.00116 0.00211 0.00041 0.01080 0.01133 0.01138 0.01009 0.01011 0.01025 0.01057 0.00608 O23_a 0.83817 0.25059 0.21999 0.45450 0.08762 0.07865 0.06601 0.00748 0.00876 0.01025 0.07783 0.04500 0.00068 0.00196 0.00064 0.01080 0.01210 0.01165 0.00978 0.01083 0.01049 0.01148 0.00619 O24_a 0.77595 0.37866 0.21032 0.45450 0.10542 0.07919 0.08849 -0.00186 0.01130 -0.00251 0.09152 0.04582 0.00097 0.00130 0.00058 0.01080 0.01137 0.01002 0.00970 0.00956 0.00982 0.01008 0.00563 Cl21_a 0.78904 0.27692 0.22382 0.45450 0.09171 0.06680 0.07270 0.00216 -0.00222 -0.00224 0.07879 0.02615 0.00062 0.00109 0.00037 0.01080 0.00705 0.00526 0.00529 0.00488 0.00552 0.00567 0.00319 O25_b 0.78554 0.15897 0.22867 0.54550 0.10079 0.05847 0.09184 -0.00654 0.00617 -0.00544 0.08474 0.03537 0.00081 0.00096 0.00049 0.01080 0.01163 0.00977 0.01032 0.00957 0.00985 0.01012 0.00562 O26_b 0.77816 0.30907 0.26003 0.54550 0.09815 0.06870 0.07244 0.00641 0.00611 0.00169 0.08061 0.03860 0.00098 0.00165 0.00036 0.01080 0.01113 0.01128 0.00946 0.00927 0.00953 0.01021 0.00590 O27_b 0.82687 0.31307 0.21840 0.54550 0.09600 0.06606 0.06311 0.01116 0.02064 -0.00285 0.07419 0.03582 0.00066 0.00155 0.00053 0.01080 0.01132 0.01024 0.00851 0.00943 0.00924 0.00994 0.00536 O28_b 0.74024 0.29918 0.20499 0.54550 0.09767 0.09161 0.07812 -0.01069 -0.00680 -0.00431 0.09146 0.03491 0.00064 0.00169 0.00044 0.01080 0.01150 0.00997 0.00915 0.00939 0.00913 0.00992 0.00549 Cl25_b 0.78317 0.27194 0.22799 0.54550 0.08745 0.06410 0.06890 0.00392 0.00008 -0.00502 0.07487 0.02228 0.00051 0.00090 0.00030 0.01080 0.00644 0.00475 0.00490 0.00438 0.00478 0.00501 0.00280 O31_a 0.55144 0.40462 0.20107 0.51359 0.09298 0.07291 0.08326 -0.00690 0.02041 0.00153 0.08237 0.05137 0.00113 0.00249 0.00057 0.03037 0.01136 0.01005 0.01090 0.01005 0.01020 0.00994 0.00588 O32_a 0.55473 0.38628 0.25785 0.51359 0.10501 0.07839 0.09009 -0.00962 0.01337 0.00428 0.09143 0.06448 0.00110 0.00214 0.00062 0.03037 0.01144 0.01172 0.01077 0.01048 0.01032 0.01120 0.00614 O33_a 0.48494 0.46056 0.22619 0.51359 0.08879 0.08356 0.08370 0.00068 0.04646 -0.01526 0.08175 0.04674 0.00068 0.00259 0.00066 0.03037 0.01156 0.01176 0.01035 0.01061 0.01050 0.01171 0.00616 O34_a 0.56004 0.55266 0.23433 0.51359 0.10019 0.05417 0.07907 -0.02104 0.02707 0.00371 0.07642 0.04699 0.00121 0.00166 0.00070 0.03037 0.01267 0.00958 0.01049 0.00934 0.01041 0.01062 0.00580 Cl31_a 0.53717 0.45151 0.23006 0.51359 0.09113 0.06767 0.06949 -0.01285 0.03386 -0.00341 0.07379 0.02791 0.00066 0.00123 0.00040 0.03037 0.00627 0.00498 0.00486 0.00470 0.00495 0.00532 0.00278 O35_b 0.55994 0.39697 0.20882 0.48641 0.09115 0.07402 0.08042 -0.01789 0.03045 -0.00027 0.08003 0.06061 0.00118 0.00251 0.00067 0.03037 0.01157 0.01031 0.01100 0.01022 0.01020 0.01020 0.00591 O36_b 0.56487 0.43883 0.26465 0.48641 0.09341 0.08121 0.08946 -0.01631 0.01511 -0.00340 0.08799 0.05206 0.00096 0.00280 0.00049 0.03037 0.01152 0.01160 0.01068 0.01067 0.01021 0.01116 0.00616 O37_b 0.48799 0.40751 0.23247 0.48641 0.08344 0.08177 0.08929 -0.00247 0.04564 -0.00772 0.08133 0.04002 0.00088 0.00251 0.00076 0.03037 0.01156 0.01191 0.01067 0.01099 0.01035 0.01112 0.00620 O38_b 0.53253 0.55953 0.22389 0.48641 0.09393 0.05273 0.08462 -0.01835 0.03391 -0.00444 0.07494 0.06491 0.00143 0.00150 0.00068 0.03037 0.01257 0.00964 0.01076 0.00959 0.01043 0.01085 0.00589 Cl35_b 0.53577 0.45087 0.23265 0.48641 0.09181 0.06753 0.07240 -0.01497 0.03081 -0.00430 0.07531 0.02968 0.00068 0.00128 0.00043 0.03037 0.00643 0.00509 0.00512 0.00489 0.00517 0.00547 0.00290 O41_a 0.84253 0.67486 0.11679 0.41099 0.08379 0.16981 0.15309 0.04553 0.00599 -0.00302 0.13702 0.08255 0.00116 0.00306 0.00095 0.02402 0.01401 0.01396 0.01389 0.01267 0.01186 0.01276 0.00727 O42_a 0.91492 0.64231 0.15435 0.41099 0.07562 0.17059 0.16618 0.03451 0.00135 -0.00484 0.13948 0.03195 0.00128 0.00309 0.00080 0.02402 0.01332 0.01411 0.01345 0.01282 0.01133 0.01287 0.00722 O43_a 0.85235 0.51727 0.14649 0.41099 0.08690 0.17546 0.16399 0.03526 0.00452 -0.00315 0.14386 0.06794 0.00149 0.00288 0.00093 0.02402 0.01385 0.01431 0.01395 0.01313 0.01186 0.01332 0.00754 O44_a 0.89958 0.55075 0.10493 0.41099 0.07821 0.18164 0.18031 0.04029 -0.00192 0.01134 0.14925 0.07581 0.00159 0.00296 0.00075 0.02402 0.01690 0.01576 0.01647 0.01497 0.01536 0.01620 0.00896 Cl41_a 0.87697 0.59536 0.13068 0.41099 0.08077 0.17070 0.16308 0.03896 -0.00348 -0.00739 0.14075 0.03137 0.00075 0.00174 0.00057 0.02402 0.00896 0.00867 0.00935 0.00780 0.00635 0.00815 0.00424 O45_b 0.86575 0.71610 0.12651 0.58901 0.08379 0.14870 0.13692 0.04237 -0.01061 -0.00251 0.12629 0.05143 0.00109 0.00138 0.00064 0.02402 0.01278 0.01291 0.01267 0.01195 0.01065 0.01218 0.00666 O46_b 0.91967 0.58843 0.15225 0.58901 0.06804 0.17742 0.16186 0.04742 -0.00691 0.00842 0.13860 0.04939 0.00070 0.00247 0.00066 0.02402 0.01251 0.01328 0.01277 0.01222 0.01048 0.01231 0.00674 O47_b 0.83607 0.57713 0.15565 0.58901 0.08990 0.17486 0.15606 0.02564 0.00388 0.00314 0.14204 0.05361 0.00088 0.00252 0.00061 0.02402 0.01370 0.01334 0.01357 0.01235 0.01091 0.01275 0.00710 O48_b 0.86254 0.54593 0.10550 0.58901 0.09453 0.18579 0.18042 0.04786 0.01727 -0.01730 0.15413 0.03884 0.00127 0.00192 0.00052 0.02402 0.01377 0.01353 0.01398 0.01240 0.01276 0.01382 0.00741 Cl45_b 0.87041 0.60655 0.13499 0.58901 0.07741 0.16787 0.16616 0.03785 -0.00157 -0.00767 0.13950 0.02642 0.00053 0.00122 0.00043 0.02402 0.00830 0.00830 0.00892 0.00724 0.00582 0.00779 0.00387 O51_a 0.27143 0.69276 0.06088 0.51339 0.25327 0.10146 0.10593 -0.00374 0.09076 -0.00232 0.14672 0.03843 0.00116 0.00176 0.00060 0.01540 0.01913 0.01298 0.01418 0.01224 0.01392 0.01472 0.00804 O52_a 0.28897 0.57306 0.02154 0.51339 0.22492 0.08141 0.07994 0.01387 0.09134 0.00876 0.12138 0.05500 0.00097 0.00216 0.00063 0.01540 0.01953 0.01253 0.01238 0.01100 0.01381 0.01544 0.00781 O53_a 0.23593 0.52370 0.05778 0.51339 0.22607 0.08423 0.06957 -0.00292 0.08361 -0.00210 0.12001 0.05117 0.00115 0.00171 0.00063 0.01540 0.01520 0.01120 0.01105 0.00989 0.01132 0.01162 0.00642 O54_a 0.21059 0.65078 0.01740 0.51339 0.23380 0.09532 0.09447 0.03998 0.08887 0.00508 0.13430 0.04937 0.00094 0.00203 0.00052 0.01540 0.01634 0.01156 0.01070 0.00964 0.01149 0.01228 0.00669 Cl51_a 0.25162 0.60800 0.03955 0.51339 0.23398 0.07968 0.07907 0.01171 0.08856 0.00585 0.12391 0.03302 0.00076 0.00125 0.00037 0.01540 0.01352 0.00715 0.00561 0.00490 0.00783 0.00869 0.00473 O55_b 0.24046 0.70079 0.04540 0.48661 0.23414 0.07726 0.08150 0.01329 0.08578 0.01003 0.12430 0.04139 0.00109 0.00142 0.00065 0.01540 0.01633 0.01049 0.01082 0.00998 0.01132 0.01245 0.00660 O56_b 0.25393 0.55759 0.01265 0.48661 0.23110 0.07281 0.07601 0.00585 0.09245 0.01119 0.11915 0.05884 0.00123 0.00227 0.00061 0.01540 0.01781 0.01137 0.01088 0.00992 0.01272 0.01390 0.00714 O57_b 0.24417 0.52743 0.06700 0.48661 0.23162 0.08383 0.07677 0.00234 0.08243 0.00449 0.12438 0.05470 0.00119 0.00204 0.00056 0.01540 0.01538 0.01112 0.01124 0.00992 0.01156 0.01160 0.00661 O58_b 0.17692 0.58578 0.02938 0.48661 0.22880 0.10547 0.11242 0.02875 0.07406 0.02047 0.14375 0.03000 0.00085 0.00150 0.00063 0.01540 0.01912 0.01402 0.01357 0.01248 0.01498 0.01554 0.00833 Cl55_b 0.22963 0.59123 0.03899 0.48661 0.23148 0.08659 0.07881 0.01196 0.08499 0.01272 0.12566 0.03264 0.00082 0.00125 0.00036 0.01540 0.01355 0.00740 0.00583 0.00523 0.00853 0.00924 0.00494 O61_a 0.84513 1.07232 0.09485 0.58271 0.08090 0.09597 0.06786 0.00733 0.01057 -0.01097 0.08174 0.04952 0.00074 0.00197 0.00075 0.01239 0.01165 0.01013 0.01153 0.00930 0.00974 0.01018 0.00591 O62_a 0.88915 1.07496 0.05065 0.58271 0.07710 0.11223 0.04848 -0.01672 -0.00982 -0.02667 0.08148 0.03722 0.00102 0.00185 0.00040 0.01239 0.01101 0.01049 0.00869 0.00871 0.00867 0.00967 0.00550 O63_a 0.92978 1.11805 0.10341 0.58271 0.07811 0.10953 0.05178 0.00556 -0.00607 -0.01256 0.08164 0.03019 0.00061 0.00179 0.00039 0.01239 0.01126 0.01094 0.00863 0.00989 0.00834 0.01096 0.00542 O64_a 0.86973 1.23071 0.07635 0.58271 0.11058 0.08268 0.08606 0.02125 -0.00803 0.00326 0.09576 0.03739 0.00080 0.00118 0.00049 0.01239 0.01402 0.01181 0.01158 0.01092 0.01096 0.01178 0.00642 Cl61_a 0.88453 1.12271 0.08128 0.58271 0.08625 0.10673 0.04944 0.00168 0.00665 -0.01516 0.08129 0.02081 0.00050 0.00103 0.00032 0.01239 0.00709 0.00657 0.00548 0.00522 0.00468 0.00580 0.00315 O65_b 0.84946 1.07114 0.10139 0.41729 0.08457 0.09543 0.06394 0.00204 0.01861 -0.00983 0.08058 0.07044 0.00096 0.00268 0.00104 0.01239 0.01216 0.01097 0.01219 0.01021 0.01044 0.01089 0.00641 O66_b 0.87990 1.09310 0.05181 0.41729 0.07816 0.11068 0.04496 -0.01027 -0.00640 -0.02396 0.07974 0.05005 0.00143 0.00259 0.00049 0.01239 0.01160 0.01121 0.00987 0.01003 0.00990 0.01061 0.00601 O67_b 0.93108 1.02230 0.09768 0.41729 0.08673 0.10684 0.06367 0.00840 0.00649 -0.00982 0.08637 0.05108 0.00096 0.00199 0.00062 0.01239 0.01451 0.01441 0.01200 0.01320 0.01182 0.01419 0.00723 O68_b 0.90794 1.19817 0.09785 0.41729 0.08797 0.10290 0.05649 0.00438 0.00678 -0.03117 0.08300 0.04000 0.00113 0.00159 0.00064 0.01239 0.01191 0.01121 0.01001 0.01033 0.00956 0.01087 0.00583 Cl65_b 0.89278 1.09439 0.08674 0.41729 0.08392 0.10652 0.04746 0.00135 0.00487 -0.01566 0.07994 0.02854 0.00071 0.00142 0.00045 0.01239 0.00775 0.00718 0.00631 0.00600 0.00572 0.00666 0.00359 O71_a 0.51901 1.30050 0.10775 0.73400 0.10123 0.08640 0.09632 0.00002 -0.00882 -0.00466 0.09739 0.03338 0.00076 0.00133 0.00032 0.01777 0.01064 0.01149 0.00933 0.00886 0.00922 0.01021 0.00564 O72_a 0.50907 1.27115 0.05116 0.73400 0.08260 0.07371 0.07023 -0.02888 0.02719 0.01578 0.07387 0.02574 0.00075 0.00121 0.00036 0.01777 0.00981 0.00961 0.00896 0.00798 0.00835 0.00866 0.00488 O73_a 0.48893 1.43469 0.07067 0.73400 0.09707 0.06439 0.10732 -0.01218 0.00488 0.01549 0.09088 0.03657 0.00072 0.00110 0.00041 0.01777 0.01215 0.00983 0.00954 0.00871 0.00949 0.00959 0.00546 O74_a 0.57155 1.38219 0.07704 0.73400 0.09584 0.10616 0.13633 -0.03526 0.02759 0.00812 0.11180 0.03240 0.00060 0.00145 0.00052 0.01777 0.01365 0.01162 0.01242 0.01039 0.01199 0.01221 0.00637 Cl71_a 0.52156 1.34816 0.07631 0.73400 0.09247 0.07484 0.09748 -0.01481 0.01354 0.00822 0.08846 0.01995 0.00050 0.00072 0.00025 0.01777 0.00704 0.00519 0.00543 0.00409 0.00557 0.00555 0.00290 O75_b 0.51528 1.34487 0.10685 0.26600 0.10045 0.07912 0.10200 -0.00378 -0.00223 -0.00097 0.09592 0.07952 0.00217 0.00394 0.00074 0.01777 0.01254 0.01289 0.01178 0.01191 0.01205 0.01240 0.00713 O76_b 0.51551 1.24744 0.05863 0.26600 0.08570 0.07322 0.08254 -0.01928 0.02328 0.01539 0.07942 0.08771 0.00218 0.00259 0.00122 0.01777 0.01212 0.01198 0.01187 0.01132 0.01150 0.01172 0.00683 O77_b 0.45781 1.38145 0.05979 0.26600 0.09938 0.08678 0.12433 -0.00918 0.00122 0.00807 0.10536 0.09406 0.00143 0.00391 0.00118 0.01777 0.01627 0.01521 0.01505 0.01448 0.01494 0.01490 0.00855 O78_b 0.54166 1.42257 0.06205 0.26600 0.09592 0.08327 0.10922 -0.01217 0.00940 0.00962 0.09693 0.08313 0.00181 0.00366 0.00119 0.01777 0.01284 0.01138 0.01132 0.01058 0.01138 0.01154 0.00654 Cl75_b 0.50696 1.34882 0.07134 0.26600 0.09447 0.07533 0.10171 -0.01204 0.00960 0.00993 0.09120 0.05326 0.00133 0.00203 0.00073 0.01777 0.00830 0.00719 0.00704 0.00643 0.00714 0.00730 0.00404 O81_a 1.18553 0.67409 0.20137 0.62237 0.13601 0.12305 0.13541 0.00304 0.02624 -0.01231 0.13101 0.04752 0.00091 0.00122 0.00057 0.01359 0.01205 0.01120 0.01140 0.01022 0.00991 0.01098 0.00592 O82_a 1.21214 0.78985 0.16425 0.62237 0.12711 0.13143 0.10980 0.01080 0.05855 0.00458 0.11842 0.04967 0.00085 0.00179 0.00054 0.01359 0.01312 0.01198 0.01153 0.01105 0.01005 0.01149 0.00625 O83_a 1.13001 0.79558 0.17307 0.62237 0.12665 0.14006 0.13601 -0.00426 0.05752 -0.01010 0.13022 0.03999 0.00062 0.00198 0.00052 0.01359 0.01261 0.01107 0.01104 0.01047 0.01012 0.01157 0.00599 O84_a 1.19326 0.84866 0.21513 0.62237 0.13493 0.15081 0.13730 -0.00779 0.03600 -0.00023 0.13947 0.02966 0.00094 0.00162 0.00047 0.01359 0.01225 0.01141 0.01122 0.01007 0.01061 0.01149 0.00604 Cl81_a 1.17984 0.77913 0.18786 0.62237 0.12669 0.11795 0.11911 -0.00105 0.04631 -0.00551 0.11832 0.02486 0.00051 0.00093 0.00034 0.01359 0.00844 0.00639 0.00684 0.00561 0.00563 0.00660 0.00316 O85_b 1.20759 0.73168 0.21677 0.37763 0.13794 0.13033 0.13057 0.00032 0.01996 -0.00515 0.13314 0.06884 0.00110 0.00275 0.00082 0.01359 0.01268 0.01192 0.01203 0.01095 0.01086 0.01176 0.00641 O86_b 1.20147 0.83723 0.16971 0.37763 0.12625 0.13378 0.10563 0.00770 0.05676 0.00333 0.11768 0.07997 0.00150 0.00268 0.00092 0.01359 0.01381 0.01327 0.01259 0.01215 0.01150 0.01255 0.00706 O87_b 1.14099 0.70976 0.17374 0.37763 0.13453 0.12777 0.12700 -0.00137 0.04327 -0.01080 0.12731 0.04242 0.00138 0.00280 0.00079 0.01359 0.01298 0.01194 0.01163 0.01119 0.01066 0.01169 0.00640 O88_b 1.14672 0.85644 0.20773 0.37763 0.13030 0.13609 0.13511 -0.01138 0.04837 0.00368 0.13086 0.07095 0.00125 0.00214 0.00078 0.01359 0.01303 0.01160 0.01165 0.01065 0.01110 0.01194 0.00639 Cl85_b 1.17399 0.78356 0.19112 0.37763 0.12885 0.12241 0.12275 -0.00317 0.04437 -0.00295 0.12201 0.04230 0.00081 0.00151 0.00057 0.01359 0.00919 0.00729 0.00777 0.00654 0.00636 0.00743 0.00378 O91_a 0.94408 0.46211 -0.05017 0.76344 0.31785 0.15235 0.17415 0.07827 -0.08194 -0.02758 0.22825 0.04627 0.00064 0.00198 0.00059 0.01649 0.01813 0.01289 0.01385 0.01206 0.01346 0.01332 0.00807 O92_a 0.98257 0.29671 -0.04898 0.76344 0.31445 0.11658 0.19960 0.07058 -0.02120 -0.05460 0.21716 0.03749 0.00119 0.00135 0.00061 0.01649 0.01879 0.01283 0.01498 0.01330 0.01425 0.01490 0.00844 O93_a 1.02635 0.44906 -0.05655 0.76344 0.32997 0.19937 0.20073 0.07481 -0.03449 -0.06716 0.25193 0.04446 0.00053 0.00200 0.00055 0.01649 0.02053 0.01506 0.01630 0.01442 0.01592 0.01614 0.00970 O94_a 1.00139 0.41295 -0.00501 0.76344 0.34005 0.22139 0.17743 0.07267 -0.06705 -0.05698 0.25834 0.03361 0.00108 0.00046 0.00036 0.01649 0.01854 0.01345 0.01383 0.01332 0.01419 0.01451 0.00872 Cl91_a 0.99013 0.40526 -0.03989 0.76344 0.33346 0.18110 0.17523 0.08269 -0.05215 -0.05325 0.24026 0.02246 0.00060 0.00109 0.00033 0.01649 0.01562 0.00922 0.00949 0.00814 0.00940 0.01038 0.00621 O95_b 0.95394 0.47722 -0.06681 0.23656 0.32159 0.16460 0.16809 0.08390 -0.06991 -0.04438 0.23021 0.11741 0.00182 0.00687 0.00096 0.01649 0.01917 0.01464 0.01525 0.01405 0.01492 0.01518 0.00912 O96_b 0.97849 0.31380 -0.04339 0.23656 0.32656 0.15275 0.18823 0.07947 -0.03704 -0.05494 0.23122 0.11185 0.00347 0.00370 0.00211 0.01649 0.01864 0.01419 0.01452 0.01403 0.01424 0.01531 0.00887 O97_b 1.01707 0.46654 -0.02112 0.23656 0.33496 0.19181 0.18220 0.08747 -0.05742 -0.05612 0.24731 0.04753 0.00096 0.00487 0.00089 0.01649 0.01860 0.01366 0.01437 0.01322 0.01421 0.01472 0.00873 O98_b 0.93399 0.43325 -0.01640 0.23656 0.33277 0.17524 0.18480 0.06583 -0.04916 -0.03719 0.24101 0.04184 0.00127 0.00515 0.00068 0.01649 0.02159 0.01704 0.01810 0.01683 0.01779 0.01801 0.01073 Cl95_b 0.97179 0.42256 -0.03650 0.23656 0.33488 0.18057 0.17839 0.07908 -0.05297 -0.05187 0.24174 0.03215 0.00149 0.00284 0.00059 0.01649 0.01645 0.01041 0.01105 0.00972 0.01090 0.01166 0.00692 Final Structure Factor Calculation for 2005src0319 in P2(1)/n Total number of l.s. parameters = 2101 Maximum vector length = 511 Memory required = 20674 / 25039 wR2 = 0.3912 before cycle 16 for 13059 data and 0 / 2101 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 2.7638 2.8000 -0.0362 0.0100 BUMP C79 O93_a [ -x+2, -y+1, -z ] 0.0638 0.0200 SAME/SADI O55_b O57_b O91_a O93_a etc. -0.0306 0.0100 SIMU U11 C76 C77 -0.0422 0.0100 SIMU U11 C77 C78 0.0408 0.0100 SIMU U11 C80 C81 -0.0645 0.0200 SIMU U22 O92_a Cl91_a Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 4. 6. 1899. 0. 0. 3. 0. 2010. 6. 0. rms sigma 0.010 0.010 0.010 0.017 0.000 0.000 0.010 0.000 0.017 0.010 0.000 rms deviation 0.012 0.011 0.010 0.013 0.000 0.000 0.008 0.000 0.010 0.009 0.000 GooF = S = 1.204; Restrained GooF = 1.110 for 3944 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 RMS deviation from FLAT planes = 0.0024 for 6 atoms R1 = 0.1350 for 5745 Fo > 4sig(Fo) and 0.2093 for all 13059 data wR2 = 0.3912, GooF = S = 1.204, Restrained GooF = 1.110 for all data Occupancy sum of asymmetric unit = 187.00 for non-hydrogen and 78.00 for hydrogen atoms Principal mean square atomic displacements U 0.0623 0.0428 0.0307 Mn1 0.0611 0.0369 0.0300 Mn2 0.0552 0.0446 0.0370 Mn3 0.0614 0.0497 0.0401 Mn4 0.0919 0.0525 0.0354 Mn5 0.0918 0.0505 0.0210 C1 0.1199 0.0532 0.0311 C2 0.1452 0.0543 0.0307 C3 0.1381 0.0537 0.0266 C4 0.0996 0.0555 0.0278 C5 0.0868 0.0518 0.0190 C6 0.1096 0.0519 0.0189 C7 0.1190 0.0650 0.0244 C8 0.1151 0.0557 0.0276 C9 0.0823 0.0443 0.0238 C10 0.0793 0.0423 0.0339 C11 0.0664 0.0388 0.0180 C12 0.0499 0.0415 0.0234 C13 0.0558 0.0455 0.0227 C14 0.0724 0.0525 0.0235 C15 0.0650 0.0491 0.0179 C16 0.0547 0.0408 0.0206 C17 0.0564 0.0433 0.0147 C18 0.0567 0.0379 0.0338 C19 0.0722 0.0409 0.0365 C20 0.0899 0.0436 0.0282 C21 0.0951 0.0583 0.0388 C22 0.0918 0.0548 0.0296 C23 0.0751 0.0410 0.0264 C24 0.0780 0.0434 0.0289 C25 0.0536 0.0481 0.0256 C26 0.0568 0.0433 0.0309 C27 0.0580 0.0449 0.0290 C28 0.0635 0.0442 0.0300 C29 0.0678 0.0551 0.0220 C30 0.0614 0.0528 0.0130 C31 0.0667 0.0433 0.0206 C32 0.0611 0.0591 0.0262 C33 0.0689 0.0587 0.0347 C34 0.0721 0.0551 0.0496 C35 0.0767 0.0574 0.0520 C36 0.0877 0.0590 0.0472 C37 0.1080 0.0601 0.0492 C38 0.1425 0.0683 0.0501 C39 0.1683 0.0812 0.0562 C40 0.1913 0.0918 0.0646 C41 0.1937 0.0925 0.0665 C42 0.1912 0.0821 0.0579 C43 0.0766 0.0542 0.0215 N1 0.0805 0.0503 0.0206 N2 0.0886 0.0545 0.0372 N3 0.0676 0.0383 0.0268 N4 0.0756 0.0387 0.0283 N5 0.0523 0.0343 0.0209 N6 0.0552 0.0479 0.0230 N7 0.0558 0.0446 0.0340 N8 0.0527 0.0433 0.0254 N9 0.0530 0.0383 0.0228 N10 0.0790 0.0568 0.0190 N11 0.0787 0.0392 0.0310 N12 0.0865 0.0370 0.0230 N13 0.0726 0.0425 0.0262 N14 0.0692 0.0463 0.0357 N15 0.0805 0.0706 0.0275 N16 0.0584 0.0481 0.0124 N17 0.0837 0.0645 0.0136 N18 0.0673 0.0397 0.0309 N19 0.0661 0.0490 0.0420 N20 0.1015 0.0767 0.0391 N21 0.0840 0.0580 0.0276 N22 0.1598 0.0677 0.0510 N23 0.0863 0.0668 0.0385 C51 0.1061 0.0751 0.0308 C52 0.1145 0.0639 0.0340 C53 0.1058 0.0670 0.0343 C54 0.0920 0.0484 0.0337 C55 0.0920 0.0455 0.0374 C56 0.1042 0.0605 0.0289 C57 0.1033 0.0663 0.0301 C58 0.0936 0.0635 0.0322 C59 0.0758 0.0506 0.0320 C60 0.0649 0.0450 0.0299 C61 0.0518 0.0346 0.0273 C62 0.0540 0.0384 0.0227 C63 0.0714 0.0417 0.0156 C64 0.0790 0.0389 0.0209 C65 0.0824 0.0422 0.0176 C66 0.0645 0.0481 0.0143 C67 0.0724 0.0299 0.0287 C68 0.0607 0.0362 0.0258 C69 0.0567 0.0416 0.0270 C70 0.0737 0.0378 0.0214 C71 0.0859 0.0386 0.0244 C72 0.0705 0.0458 0.0360 C73 0.0580 0.0467 0.0307 C74 0.0541 0.0323 0.0276 C75 0.0856 0.0612 0.0325 C76 0.1287 0.0554 0.0325 C77 0.1910 0.0788 0.0396 C78 0.2144 0.0922 0.0511 C79 0.1922 0.0782 0.0478 C80 0.1352 0.0621 0.0237 C81 0.1028 0.0668 0.0015 C82 0.0783 0.0604 0.0321 C83 0.0912 0.0581 0.0510 C84 0.1167 0.0766 0.0509 C85 0.1210 0.0779 0.0549 C86 0.1280 0.0668 0.0490 C87 0.1150 0.0638 0.0368 C88 0.1174 0.0688 0.0230 C89 0.1095 0.0729 0.0377 C90 0.1175 0.0762 0.0484 C91 0.1319 0.0816 0.0556 C92 0.1336 0.0779 0.0491 C93 0.0859 0.0452 0.0250 N51 0.0824 0.0450 0.0356 N52 0.1159 0.0320 0.0080 N53 0.0632 0.0397 0.0256 N54 0.0491 0.0398 0.0289 N55 0.0682 0.0455 0.0180 N56 0.0498 0.0387 0.0232 N57 0.0661 0.0262 0.0161 N58 0.0712 0.0324 0.0251 N59 0.0631 0.0356 0.0222 N60 0.0600 0.0440 0.0239 N61 0.0525 0.0451 0.0349 N62 0.0835 0.0586 0.0194 N63 0.0559 0.0393 0.0205 N64 0.0606 0.0541 0.0317 N65 0.0714 0.0500 0.0149 N66 0.1162 0.0593 0.0188 N67 0.0958 0.0726 0.0184 N68 0.0816 0.0639 0.0234 N69 0.0695 0.0588 0.0284 N70 0.0897 0.0558 0.0386 N71 0.0997 0.0605 0.0337 N72 0.1285 0.0760 0.0419 N73 0.0953 0.0803 0.0502 O1 0.1195 0.0939 0.0390 O2 0.0916 0.0794 0.0269 O3 0.0921 0.0635 0.0473 O4 0.0737 0.0602 0.0474 Cl1 0.1093 0.0676 0.0561 O11_a 0.1170 0.0945 0.0565 O12_a 0.1220 0.0897 0.0538 O13_a 0.1264 0.1142 0.0649 O14_a 0.1177 0.0998 0.0523 Cl11_a 0.1112 0.0957 0.0447 O15_b 0.1038 0.1030 0.0580 O16_b 0.1127 0.0941 0.0555 O17_b 0.1282 0.1026 0.0685 O18_b 0.1153 0.0994 0.0545 Cl15_b 0.1191 0.0813 0.0609 O21_a 0.0995 0.0733 0.0621 O22_a 0.0944 0.0778 0.0613 O23_a 0.1075 0.0885 0.0786 O24_a 0.1037 0.0672 0.0655 Cl21_a 0.1086 0.0892 0.0565 O25_b 0.1018 0.0766 0.0635 O26_b 0.0968 0.0753 0.0504 O27_b 0.1155 0.0953 0.0636 O28_b 0.0976 0.0651 0.0619 Cl25_b 0.0952 0.0839 0.0680 O31_a 0.1077 0.0942 0.0723 O32_a 0.1175 0.0841 0.0437 O33_a 0.1048 0.0855 0.0389 O34_a 0.1031 0.0704 0.0478 Cl31_a 0.1047 0.0824 0.0529 O35_b 0.1023 0.0932 0.0685 O36_b 0.1150 0.0811 0.0479 O37_b 0.1100 0.0718 0.0430 O38_b 0.1029 0.0726 0.0504 Cl35_b 0.2111 0.1170 0.0829 O41_a 0.2081 0.1359 0.0744 O42_a 0.2094 0.1365 0.0858 O43_a 0.2239 0.1503 0.0735 O44_a 0.2136 0.1309 0.0778 Cl41_a 0.1942 0.1118 0.0728 O45_b 0.2209 0.1326 0.0622 O46_b 0.1946 0.1438 0.0877 O47_b 0.2362 0.1367 0.0895 O48_b 0.2121 0.1312 0.0753 Cl45_b 0.2673 0.1016 0.0712 O51_a may be split into 0.2788 0.6925 0.0622 and 0.2640 0.6931 0.0596 0.2427 0.0827 0.0388 O52_a may be split into 0.2962 0.5742 0.0230 and 0.2817 0.5719 0.0201 0.2382 0.0843 0.0376 O53_a may be split into 0.2431 0.5234 0.0590 and 0.2288 0.5240 0.0566 0.2508 0.1165 0.0356 O54_a 0.2483 0.0814 0.0420 Cl51_a may be split into 0.2590 0.6088 0.0409 and 0.2442 0.6072 0.0382 0.2478 0.0789 0.0462 O55_b may be split into 0.2479 0.7020 0.0467 and 0.2330 0.6996 0.0441 0.2480 0.0720 0.0375 O56_b may be split into 0.2615 0.5587 0.0141 and 0.2463 0.5565 0.0112 0.2430 0.0837 0.0465 O57_b may be split into 0.2514 0.5279 0.0682 and 0.2369 0.5270 0.0658 0.2439 0.1142 0.0732 O58_b 0.2454 0.0863 0.0453 Cl55_b may be split into 0.2369 0.5927 0.0402 and 0.2224 0.5898 0.0378 0.1042 0.0755 0.0655 O61_a 0.1266 0.0850 0.0328 O62_a 0.1173 0.0816 0.0461 O63_a 0.1320 0.0963 0.0589 O64_a 0.1156 0.0789 0.0494 Cl61_a 0.1012 0.0808 0.0597 O65_b 0.1235 0.0793 0.0364 O66_b 0.1140 0.0832 0.0620 O67_b 0.1296 0.0634 0.0561 O68_b 0.1154 0.0772 0.0472 Cl65_b 0.1288 0.0869 0.0765 O71_a 0.1022 0.0903 0.0292 O72_a 0.1243 0.0920 0.0563 O73_a 0.1597 0.1034 0.0723 O74_a 0.1083 0.0924 0.0648 Cl71_a 0.1235 0.0865 0.0778 O75_b 0.0997 0.0926 0.0459 O76_b 0.1393 0.0942 0.0826 O77_b 0.1210 0.0946 0.0753 O78_b 0.1139 0.0920 0.0677 Cl75_b 0.1436 0.1360 0.1135 O81_a 0.1569 0.1284 0.0700 O82_a 0.1661 0.1373 0.0872 O83_a 0.1557 0.1443 0.1184 O84_a 0.1467 0.1176 0.0907 Cl81_a 0.1412 0.1305 0.1277 O85_b 0.1525 0.1316 0.0689 O86_b 0.1531 0.1266 0.1022 O87_b 0.1576 0.1379 0.0971 O88_b 0.1473 0.1218 0.0969 Cl85_b 0.4293 0.1799 0.0756 O91_a 0.3834 0.1962 0.0719 O92_a 0.4277 0.2034 0.1247 O93_a 0.4530 0.2059 0.1161 O94_a 0.4302 0.1958 0.0947 Cl91_a 0.4293 0.1824 0.0789 O95_b 0.4113 0.1939 0.0885 O96_b 0.4432 0.2004 0.0983 O97_b 0.4142 0.1968 0.1121 O98_b 0.4307 0.1950 0.0995 Cl95_b Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.008 0.014 0.022 0.031 0.042 0.057 0.076 0.105 0.155 1.000 Number in group 1493. 1138. 1353. 1281. 1295. 1329. 1256. 1329. 1274. 1311. GooF 0.531 0.697 0.732 0.967 1.182 1.275 1.512 1.586 1.633 1.371 K 21.408 5.058 2.633 1.978 1.444 1.317 1.178 1.132 1.091 0.991 Resolution(A) 0.77 0.83 0.90 0.98 1.10 1.23 1.37 1.55 1.79 2.25 inf Number in group 1313. 1316. 1300. 1312. 1300. 1291. 1307. 1309. 1314. 1297. GooF 0.515 0.606 0.715 0.869 1.015 1.128 1.322 1.373 1.571 2.056 K 2.028 1.932 1.667 1.292 1.146 1.095 1.066 1.041 1.006 1.014 R1 0.554 0.483 0.402 0.299 0.249 0.215 0.175 0.148 0.129 0.135 Recommended weighting scheme: WGHT 0.2000 0.0000 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -3 2 1 6553.59 660.42 8.59 0.039 5.29 -2 2 4 2921.59 50.48 8.05 0.011 5.23 -2 5 2 2581.04 270.14 6.56 0.025 2.53 1 3 2 2135.84 301.36 6.44 0.026 4.14 0 5 10 9144.70 2263.16 6.04 0.072 2.19 -11 1 24 1584.43 23000.41 6.01 0.228 1.52 -10 7 34 103.54 4170.80 5.90 0.097 0.99 -8 0 2 22398.47 6451.54 5.74 0.121 3.46 -1 2 6 522.02 5094.62 5.73 0.107 4.72 9 1 2 5436.86 1068.27 5.68 0.049 2.86 4 3 0 9103.08 2446.35 5.65 0.074 3.64 3 4 7 2333.39 484.63 5.55 0.033 2.64 -13 1 22 4213.57 32864.99 5.46 0.273 1.51 -9 1 26 5507.21 37890.14 5.37 0.293 1.50 -2 2 17 7327.64 2218.75 5.32 0.071 2.29 6 2 5 1880.03 314.07 5.32 0.027 3.23 5 2 1 7246.74 1703.28 5.32 0.062 4.10 5 7 24 417.88 4924.34 5.30 0.105 1.19 0 1 5 9695.19 3269.38 5.26 0.086 6.94 12 2 7 2039.65 387.59 5.26 0.030 1.93 12 0 14 338.27 4623.35 5.10 0.102 1.67 1 3 0 24143.44 8385.19 5.04 0.138 4.25 -6 1 6 2878.24 636.66 5.02 0.038 3.92 -11 3 8 1400.76 30.80 4.99 0.008 2.09 -5 2 2 21813.62 7728.45 4.91 0.132 4.19 7 7 27 1116.65 6710.18 4.86 0.123 1.09 -8 3 6 1895.12 97.20 4.85 0.015 2.61 -6 1 2 5421.23 1217.54 4.84 0.052 4.34 -2 3 3 23531.57 8109.50 4.81 0.135 3.98 1 7 28 85.97 5736.17 4.80 0.114 1.14 -2 0 20 2509.55 208.84 4.78 0.022 2.08 -6 0 6 2289.22 13156.87 4.76 0.172 4.11 -1 0 13 41995.02 15947.31 4.74 0.190 3.20 -3 1 3 199.44 2646.00 4.73 0.077 6.94 8 2 3 1518.89 8416.32 4.70 0.138 2.86 1 7 24 397.32 5206.09 4.69 0.108 1.25 0 10 1 671.30 3649.88 4.66 0.091 1.29 6 2 0 26679.79 8193.29 4.66 0.136 3.72 -9 2 13 4057.45 682.31 4.64 0.039 2.24 -5 1 4 13175.72 4985.06 4.63 0.106 4.81 4 2 5 5260.48 22890.43 4.63 0.227 3.89 -4 1 9 1124.41 91.47 4.60 0.014 3.92 -11 0 25 4961.50 22958.08 4.59 0.228 1.49 -4 6 17 10224.63 42284.12 4.57 0.309 1.60 -7 1 18 5518.42 26304.08 4.54 0.244 2.10 -15 8 36 4733.12 525.71 4.53 0.034 0.88 -10 1 24 825.67 4657.31 4.51 0.103 1.56 -1 1 7 13584.51 53913.13 4.49 0.349 5.40 2 6 6 2480.81 545.40 4.48 0.035 2.01 9 1 6 8684.66 3380.46 4.44 0.087 2.57 Bond lengths and angles Mn1 - Distance Angles N54 2.2135 (0.0120) N2 2.2186 (0.0113) 115.57 (0.47) N52 2.2314 (0.0116) 72.06 (0.43) 168.42 (0.49) N4 2.2797 (0.0104) 86.58 (0.47) 70.85 (0.39) 119.49 (0.43) N1 2.3023 (0.0107) 104.08 (0.45) 72.72 (0.40) 97.35 (0.43) 143.09 (0.42) N51 2.3486 (0.0117) 143.72 (0.44) 100.64 (0.49) 71.81 (0.43) 108.45 (0.46) 83.78 (0.46) Mn1 - N54 N2 N52 N4 N1 Mn2 - Distance Angles N7 2.2246 (0.0109) N9 2.2354 (0.0117) 72.99 (0.40) N57 2.2445 (0.0100) 176.51 (0.49) 109.61 (0.44) N55 2.2824 (0.0100) 106.18 (0.39) 109.16 (0.43) 70.90 (0.37) N59 2.2850 (0.0102) 111.41 (0.39) 80.23 (0.47) 71.61 (0.36) 142.33 (0.38) N5 2.3391 (0.0121) 71.19 (0.40) 144.15 (0.39) 106.12 (0.43) 79.80 (0.43) 114.41 (0.43) Mn2 - N7 N9 N57 N55 N59 Mn3 - Distance Angles N62 2.2372 (0.0110) N12 2.2398 (0.0107) 178.33 (0.55) N14 2.2751 (0.0107) 109.99 (0.41) 71.43 (0.38) N60 2.2909 (0.0118) 70.92 (0.41) 107.76 (0.46) 114.32 (0.44) N64 2.3009 (0.0118) 70.27 (0.41) 111.01 (0.46) 81.19 (0.46) 141.13 (0.39) N10 2.3184 (0.0104) 108.40 (0.40) 70.24 (0.38) 141.48 (0.38) 81.22 (0.44) 109.29 (0.42) Mn3 - N62 N12 N14 N60 N64 Mn4 - Distance Angles N67 2.2373 (0.0115) N17 2.2502 (0.0111) 177.77 (0.47) N69 2.2935 (0.0111) 71.46 (0.42) 106.33 (0.43) N19 2.2994 (0.0115) 108.39 (0.44) 70.89 (0.42) 82.82 (0.49) N65 2.3243 (0.0112) 72.50 (0.40) 109.72 (0.42) 143.94 (0.43) 109.80 (0.44) N15 2.3391 (0.0126) 108.68 (0.43) 72.13 (0.41) 110.62 (0.46) 142.89 (0.42) 80.06 (0.47) Mn4 - N67 N17 N69 N19 N65 Mn5 - Distance Angles N70 2.2066 (0.0130) N72 2.2150 (0.0120) 72.23 (0.45) N22 2.2192 (0.0119) 114.46 (0.48) 171.10 (0.56) N20 2.2475 (0.0118) 86.28 (0.50) 115.69 (0.49) 71.57 (0.43) N23 2.2840 (0.0140) 108.32 (0.58) 101.31 (0.51) 71.36 (0.47) 142.92 (0.47) N73 2.3146 (0.0138) 142.63 (0.48) 70.74 (0.47) 102.90 (0.53) 105.27 (0.52) 83.87 (0.64) Mn5 - N70 N72 N22 N20 N23 C1 - Distance Angles N1 1.2896 (0.0132) C2 1.4162 (0.0162) 120.73 (1.35) H1 0.9500 119.64 119.64 C1 - N1 C2 C2 - Distance Angles C3 1.2825 (0.0157) C1 1.4162 (0.0162) 117.77 (1.38) H2 0.9500 121.12 121.12 C2 - C3 C1 C3 - Distance Angles C2 1.2825 (0.0157) C4 1.3561 (0.0161) 122.70 (1.46) H3 0.9500 118.65 118.65 C3 - C2 C4 C4 - Distance Angles C3 1.3561 (0.0161) C5 1.3751 (0.0156) 118.66 (1.38) H4 0.9500 120.67 120.67 C4 - C3 C5 C5 - Distance Angles N1 1.3439 (0.0145) C4 1.3751 (0.0156) 118.78 (1.26) C6 1.5530 (0.0168) 116.55 (1.16) 124.00 (1.30) C5 - N1 C4 C6 - Distance Angles N2 1.3087 (0.0134) C7 1.3602 (0.0157) 121.23 (1.24) C5 1.5530 (0.0169) 113.59 (1.21) 125.16 (1.23) C6 - N2 C7 C7 - Distance Angles C8 1.3061 (0.0158) C6 1.3602 (0.0157) 120.80 (1.37) H7 0.9500 119.60 119.60 C7 - C8 C6 C8 - Distance Angles C7 1.3061 (0.0158) C9 1.3967 (0.0156) 119.91 (1.44) H8 0.9500 120.05 120.05 C8 - C7 C9 C9 - Distance Angles C8 1.3967 (0.0156) C10 1.4023 (0.0155) 117.14 (1.31) H9 0.9500 121.43 121.43 C9 - C8 C10 C10 - Distance Angles N2 1.3467 (0.0139) C9 1.4023 (0.0155) 119.73 (1.19) C11 1.4962 (0.0164) 114.97 (1.22) 125.24 (1.21) C10 - N2 C9 C11 - Distance Angles N4 1.2789 (0.0137) N3 1.3342 (0.0144) 128.79 (1.30) C10 1.4962 (0.0163) 113.78 (1.22) 117.37 (1.28) C11 - N4 N3 C12 - Distance Angles N6 1.3060 (0.0131) N5 1.3459 (0.0136) 126.14 (1.19) C13 1.5144 (0.0151) 120.46 (1.15) 113.34 (1.20) C12 - N6 N5 C13 - Distance Angles N7 1.3054 (0.0130) C14 1.3519 (0.0139) 119.63 (1.16) C12 1.5144 (0.0150) 116.62 (1.15) 123.40 (1.21) C13 - N7 C14 C14 - Distance Angles C15 1.3425 (0.0135) C13 1.3519 (0.0140) 122.24 (1.28) H14 0.9500 118.88 118.88 C14 - C15 C13 C15 - Distance Angles C14 1.3425 (0.0135) C16 1.4131 (0.0140) 118.09 (1.24) H15 0.9500 120.96 120.96 C15 - C14 C16 C16 - Distance Angles C17 1.3686 (0.0141) C15 1.4131 (0.0140) 118.94 (1.21) H16 0.9500 120.53 120.53 C16 - C17 C15 C17 - Distance Angles C16 1.3686 (0.0141) N7 1.3724 (0.0135) 118.79 (1.17) C18 1.5015 (0.0154) 126.42 (1.20) 114.75 (1.11) C17 - C16 N7 C18 - Distance Angles N9 1.3078 (0.0133) N8 1.3124 (0.0134) 125.98 (1.20) C17 1.5015 (0.0154) 116.06 (1.22) 117.52 (1.15) C18 - N9 N8 C19 - Distance Angles N11 1.2928 (0.0133) N10 1.3133 (0.0133) 125.64 (1.17) C20 1.5085 (0.0154) 122.29 (1.17) 111.51 (1.11) C19 - N11 N10 C20 - Distance Angles N12 1.2921 (0.0135) C21 1.4178 (0.0147) 121.74 (1.14) C19 1.5085 (0.0154) 119.12 (1.15) 119.13 (1.10) C20 - N12 C21 C21 - Distance Angles C22 1.3724 (0.0137) C20 1.4178 (0.0147) 113.78 (1.16) H21 0.9500 123.11 123.11 C21 - C22 C20 C22 - Distance Angles C23 1.3707 (0.0140) C21 1.3724 (0.0137) 123.61 (1.30) H22 0.9500 118.19 118.19 C22 - C23 C21 C23 - Distance Angles C24 1.3684 (0.0146) C22 1.3707 (0.0140) 118.02 (1.24) H23 0.9500 120.99 120.99 C23 - C24 C22 C24 - Distance Angles N12 1.3269 (0.0134) C23 1.3684 (0.0146) 119.03 (1.16) C25 1.4892 (0.0156) 117.67 (1.12) 123.29 (1.16) C24 - N12 C23 C25 - Distance Angles N14 1.2962 (0.0130) N13 1.3218 (0.0135) 124.78 (1.21) C24 1.4892 (0.0156) 114.07 (1.20) 120.70 (1.13) C25 - N14 N13 C26 - Distance Angles N15 1.3023 (0.0142) N16 1.3676 (0.0145) 123.69 (1.26) C27 1.4865 (0.0164) 118.85 (1.35) 117.46 (1.27) C26 - N15 N16 C27 - Distance Angles N17 1.3510 (0.0144) C28 1.3929 (0.0157) 119.88 (1.24) C26 1.4865 (0.0164) 114.65 (1.23) 125.36 (1.36) C27 - N17 C28 C28 - Distance Angles C29 1.3767 (0.0153) C27 1.3929 (0.0157) 113.37 (1.35) H28 0.9500 123.32 123.32 C28 - C29 C27 C29 - Distance Angles C30 1.3239 (0.0154) C28 1.3767 (0.0153) 124.87 (1.44) H29 0.9500 117.57 117.57 C29 - C30 C28 C30 - Distance Angles C29 1.3239 (0.0154) C31 1.3252 (0.0154) 119.01 (1.42) H30 0.9500 120.50 120.50 C30 - C29 C31 C31 - Distance Angles N17 1.2985 (0.0131) C30 1.3252 (0.0153) 119.85 (1.35) C32 1.4819 (0.0162) 116.08 (1.26) 124.07 (1.29) C31 - N17 C30 C32 - Distance Angles N18 1.3208 (0.0129) N19 1.3324 (0.0139) 122.50 (1.30) C31 1.4819 (0.0162) 122.14 (1.27) 115.13 (1.18) C32 - N18 N19 C33 - Distance Angles N20 1.3017 (0.0145) N21 1.4218 (0.0148) 120.23 (1.35) C34 1.4732 (0.0170) 120.47 (1.38) 119.23 (1.28) C33 - N20 N21 C34 - Distance Angles N22 1.3094 (0.0147) C35 1.3760 (0.0164) 122.10 (1.44) C33 1.4732 (0.0170) 110.17 (1.29) 127.47 (1.44) C34 - N22 C35 C35 - Distance Angles C34 1.3760 (0.0163) C36 1.4077 (0.0170) 117.88 (1.46) H35 0.9500 121.06 121.06 C35 - C34 C36 C36 - Distance Angles C37 1.3210 (0.0163) C35 1.4077 (0.0169) 118.74 (1.49) H36 0.9500 120.63 120.63 C36 - C37 C35 C37 - Distance Angles C36 1.3210 (0.0163) C38 1.3854 (0.0168) 120.42 (1.56) H37 0.9500 119.79 119.79 C37 - C36 C38 C38 - Distance Angles N22 1.3361 (0.0152) C37 1.3854 (0.0168) 120.38 (1.46) C39 1.5260 (0.0187) 115.68 (1.32) 121.76 (1.45) C38 - N22 C37 C39 - Distance Angles N23 1.3046 (0.0159) C40 1.3854 (0.0182) 123.09 (1.56) C38 1.5260 (0.0187) 113.51 (1.44) 123.27 (1.48) C39 - N23 C40 C40 - Distance Angles C41 1.3322 (0.0184) C39 1.3854 (0.0182) 116.65 (1.60) H40 0.9500 121.67 121.67 C40 - C41 C39 C41 - Distance Angles C40 1.3322 (0.0184) C42 1.3687 (0.0186) 123.48 (1.81) H41 0.9500 118.26 118.26 C41 - C40 C42 C42 - Distance Angles C41 1.3687 (0.0186) C43 1.4253 (0.0196) 114.98 (1.77) H42 0.9500 122.51 122.51 C42 - C41 C43 C43 - Distance Angles N23 1.3159 (0.0168) C42 1.4253 (0.0197) 121.31 (1.63) H43 0.9500 119.35 119.35 C43 - N23 C42 N1 - Distance Angles C1 1.2896 (0.0133) C5 1.3439 (0.0145) 121.26 (1.22) Mn1 2.3023 (0.0107) 123.73 (1.00) 114.67 (0.82) N1 - C1 C5 N2 - Distance Angles C6 1.3087 (0.0134) C10 1.3467 (0.0139) 120.35 (1.17) Mn1 2.2186 (0.0113) 121.06 (0.90) 118.59 (0.88) N2 - C6 C10 N3 - Distance Angles C11 1.3342 (0.0144) H3A 0.8800 120.00 H3B 0.8800 120.00 120.00 N3 - C11 H3A N4 - Distance Angles C11 1.2789 (0.0137) N5 1.4285 (0.0120) 115.27 (1.10) Mn1 2.2797 (0.0104) 118.84 (0.85) 116.84 (0.81) N4 - C11 N5 N5 - Distance Angles C12 1.3459 (0.0136) N4 1.4285 (0.0120) 109.46 (1.03) Mn2 2.3391 (0.0121) 116.11 (0.88) 123.94 (0.83) N5 - C12 N4 N6 - Distance Angles C12 1.3060 (0.0131) H6A 0.8800 120.00 H6B 0.8800 120.00 120.00 N6 - C12 H6A N7 - Distance Angles C13 1.3054 (0.0130) C17 1.3724 (0.0135) 122.31 (1.11) Mn2 2.2246 (0.0109) 120.35 (0.88) 117.30 (0.86) N7 - C13 C17 N8 - Distance Angles C18 1.3124 (0.0134) H8A 0.8800 120.00 H8B 0.8800 120.00 120.00 N8 - C18 H8A N9 - Distance Angles C18 1.3078 (0.0134) N10 1.4124 (0.0121) 112.76 (1.06) Mn2 2.2354 (0.0117) 118.59 (0.89) 124.87 (0.81) N9 - C18 N10 N10 - Distance Angles C19 1.3133 (0.0133) N9 1.4124 (0.0121) 112.48 (1.07) Mn3 2.3184 (0.0104) 119.36 (0.80) 116.71 (0.79) N10 - C19 N9 N11 - Distance Angles C19 1.2928 (0.0133) H11A 0.8800 120.00 H11B 0.8800 120.00 120.00 N11 - C19 H11A N12 - Distance Angles C20 1.2921 (0.0135) C24 1.3269 (0.0134) 123.64 (1.13) Mn3 2.2398 (0.0107) 118.93 (0.90) 117.30 (0.83) N12 - C20 C24 N13 - Distance Angles C25 1.3218 (0.0135) H13A 0.8800 120.00 H13B 0.8800 120.00 120.00 N13 - C25 H13A N14 - Distance Angles C25 1.2962 (0.0130) N15 1.3837 (0.0122) 113.07 (1.13) Mn3 2.2751 (0.0107) 119.35 (0.86) 123.69 (0.80) N14 - C25 N15 N15 - Distance Angles C26 1.3023 (0.0142) N14 1.3837 (0.0122) 117.72 (1.16) Mn4 2.3391 (0.0126) 113.57 (0.94) 118.81 (0.88) N15 - C26 N14 N16 - Distance Angles C26 1.3676 (0.0145) H16A 0.8800 120.00 H16B 0.8800 120.00 120.00 N16 - C26 H16A N17 - Distance Angles C31 1.2985 (0.0132) C27 1.3510 (0.0144) 122.96 (1.20) Mn4 2.2502 (0.0111) 118.91 (0.97) 118.05 (0.85) N17 - C31 C27 N18 - Distance Angles C32 1.3208 (0.0129) H18A 0.8800 120.00 H18B 0.8800 120.00 120.00 N18 - C32 H18A N19 - Distance Angles C32 1.3324 (0.0138) N20 1.3844 (0.0127) 109.88 (1.10) Mn4 2.2994 (0.0115) 114.83 (0.91) 121.41 (0.88) N19 - C32 N20 N20 - Distance Angles C33 1.3017 (0.0145) N19 1.3844 (0.0127) 115.41 (1.27) Mn5 2.2475 (0.0118) 114.38 (0.98) 121.31 (0.91) N20 - C33 N19 N21 - Distance Angles C33 1.4218 (0.0148) H21A 0.8800 120.00 H21B 0.8800 120.00 120.00 N21 - C33 H21A N22 - Distance Angles C34 1.3094 (0.0147) C38 1.3361 (0.0152) 119.40 (1.28) Mn5 2.2192 (0.0119) 121.13 (0.98) 119.46 (0.96) N22 - C34 C38 N23 - Distance Angles C39 1.3046 (0.0159) C43 1.3159 (0.0168) 119.69 (1.50) Mn5 2.2840 (0.0140) 119.76 (1.12) 120.37 (1.17) N23 - C39 C43 C51 - Distance Angles N51 1.2893 (0.0138) C52 1.4168 (0.0167) 119.79 (1.45) H51 0.9500 120.11 120.11 C51 - N51 C52 C52 - Distance Angles C53 1.2802 (0.0158) C51 1.4168 (0.0167) 117.74 (1.49) H52 0.9500 121.13 121.13 C52 - C53 C51 C53 - Distance Angles C52 1.2802 (0.0158) C54 1.3635 (0.0163) 122.40 (1.57) H53 0.9500 118.80 118.80 C53 - C52 C54 C54 - Distance Angles C53 1.3635 (0.0163) C55 1.3749 (0.0159) 118.43 (1.40) H54 0.9500 120.78 120.78 C54 - C53 C55 C55 - Distance Angles N51 1.3489 (0.0146) C54 1.3749 (0.0159) 117.20 (1.29) C56 1.5535 (0.0170) 115.29 (1.24) 127.47 (1.34) C55 - N51 C54 C56 - Distance Angles N52 1.3070 (0.0137) C57 1.3628 (0.0159) 119.44 (1.32) C55 1.5535 (0.0170) 115.09 (1.26) 125.23 (1.32) C56 - N52 C57 C57 - Distance Angles C58 1.3010 (0.0160) C56 1.3628 (0.0159) 121.47 (1.48) H57 0.9500 119.26 119.26 C57 - C58 C56 C58 - Distance Angles C57 1.3010 (0.0160) C59 1.3924 (0.0157) 121.39 (1.50) H58 0.9500 119.31 119.31 C58 - C57 C59 C59 - Distance Angles C58 1.3924 (0.0157) C60 1.4016 (0.0156) 116.23 (1.35) H59 0.9500 121.88 121.88 C59 - C58 C60 C60 - Distance Angles N52 1.3571 (0.0142) C59 1.4016 (0.0157) 119.26 (1.23) C61 1.5000 (0.0166) 115.21 (1.26) 125.36 (1.32) C60 - N52 C59 C61 - Distance Angles N54 1.2876 (0.0140) N53 1.3398 (0.0147) 129.29 (1.31) C60 1.5000 (0.0166) 113.85 (1.30) 116.68 (1.33) C61 - N54 N53 C62 - Distance Angles N56 1.2962 (0.0128) N55 1.3530 (0.0134) 125.66 (1.09) C63 1.5083 (0.0147) 120.80 (1.11) 113.55 (1.09) C62 - N56 N55 C63 - Distance Angles N57 1.3070 (0.0128) C64 1.3452 (0.0137) 118.97 (1.07) C62 1.5083 (0.0147) 116.07 (1.06) 124.93 (1.14) C63 - N57 C64 C64 - Distance Angles C63 1.3452 (0.0137) C65 1.3473 (0.0130) 123.60 (1.20) H64 0.9500 118.20 118.20 C64 - C63 C65 C65 - Distance Angles C64 1.3473 (0.0130) C66 1.4167 (0.0141) 117.56 (1.14) H65 0.9500 121.22 121.22 C65 - C64 C66 C66 - Distance Angles C67 1.3722 (0.0140) C65 1.4167 (0.0141) 117.58 (1.12) H66 0.9500 121.21 121.21 C66 - C67 C65 C67 - Distance Angles N57 1.3684 (0.0131) C66 1.3722 (0.0140) 120.47 (1.13) C68 1.4993 (0.0153) 114.38 (1.05) 125.15 (1.12) C67 - N57 C66 C68 - Distance Angles N59 1.3004 (0.0133) N58 1.3018 (0.0133) 127.37 (1.19) C67 1.4993 (0.0153) 115.54 (1.15) 117.04 (1.12) C68 - N59 N58 C69 - Distance Angles N61 1.2923 (0.0134) N60 1.3077 (0.0135) 125.21 (1.22) C70 1.5062 (0.0157) 123.50 (1.21) 111.27 (1.22) C69 - N61 N60 C70 - Distance Angles N62 1.2966 (0.0137) C71 1.4171 (0.0148) 120.59 (1.21) C69 1.5062 (0.0157) 119.67 (1.22) 119.42 (1.19) C70 - N62 C71 C71 - Distance Angles C72 1.3688 (0.0138) C70 1.4171 (0.0148) 115.21 (1.23) H71 0.9500 122.39 122.39 C71 - C72 C70 C72 - Distance Angles C71 1.3688 (0.0138) C73 1.3742 (0.0144) 123.14 (1.33) H72 0.9500 118.43 118.43 C72 - C71 C73 C73 - Distance Angles C74 1.3667 (0.0148) C72 1.3742 (0.0144) 117.07 (1.32) H73 0.9500 121.47 121.47 C73 - C74 C72 C74 - Distance Angles N62 1.3248 (0.0136) C73 1.3667 (0.0148) 120.34 (1.29) C75 1.4924 (0.0159) 116.80 (1.19) 122.86 (1.29) C74 - N62 C73 C75 - Distance Angles N64 1.2926 (0.0132) N63 1.3175 (0.0136) 124.69 (1.29) C74 1.4924 (0.0159) 113.25 (1.26) 121.26 (1.21) C75 - N64 N63 C76 - Distance Angles N65 1.3057 (0.0140) N66 1.3677 (0.0144) 121.72 (1.20) C77 1.4831 (0.0164) 120.46 (1.29) 117.39 (1.19) C76 - N65 N66 C77 - Distance Angles N67 1.3454 (0.0144) C78 1.3954 (0.0158) 121.68 (1.22) C76 1.4831 (0.0164) 114.11 (1.20) 123.67 (1.25) C77 - N67 C78 C78 - Distance Angles C79 1.3759 (0.0156) C77 1.3954 (0.0158) 110.44 (1.35) H78 0.9500 124.78 124.78 C78 - C79 C77 C79 - Distance Angles C80 1.3108 (0.0156) C78 1.3759 (0.0156) 127.10 (1.50) H79 0.9500 116.45 116.45 C79 - C80 C78 C80 - Distance Angles C79 1.3108 (0.0156) C81 1.3224 (0.0155) 118.70 (1.42) H80 0.9500 120.65 120.65 C80 - C79 C81 C81 - Distance Angles N67 1.2915 (0.0134) C80 1.3224 (0.0155) 119.44 (1.30) C82 1.4807 (0.0161) 117.75 (1.27) 122.68 (1.24) C81 - N67 C80 C82 - Distance Angles N68 1.3217 (0.0130) N69 1.3330 (0.0140) 125.13 (1.21) C81 1.4807 (0.0161) 121.07 (1.26) 113.79 (1.15) C82 - N68 N69 C83 - Distance Angles N70 1.2991 (0.0146) N71 1.4199 (0.0149) 122.50 (1.38) C84 1.4744 (0.0172) 120.50 (1.45) 116.98 (1.32) C83 - N70 N71 C84 - Distance Angles N72 1.3124 (0.0149) C85 1.3724 (0.0165) 122.74 (1.46) C83 1.4744 (0.0172) 109.96 (1.29) 127.27 (1.51) C84 - N72 C85 C85 - Distance Angles C84 1.3724 (0.0165) C86 1.4080 (0.0172) 117.96 (1.50) H85 0.9500 121.02 121.02 C85 - C84 C86 C86 - Distance Angles C87 1.3269 (0.0165) C85 1.4080 (0.0172) 118.19 (1.49) H86 0.9500 120.91 120.91 C86 - C87 C85 C87 - Distance Angles C86 1.3269 (0.0165) C88 1.3809 (0.0168) 121.22 (1.60) H87 0.9500 119.39 119.39 C87 - C86 C88 C88 - Distance Angles N72 1.3369 (0.0152) C87 1.3809 (0.0168) 120.43 (1.47) C89 1.5254 (0.0186) 115.39 (1.29) 124.18 (1.45) C88 - N72 C87 C89 - Distance Angles N73 1.3054 (0.0159) C90 1.3811 (0.0180) 121.65 (1.54) C88 1.5254 (0.0186) 113.62 (1.42) 124.67 (1.43) C89 - N73 C90 C90 - Distance Angles C91 1.3339 (0.0182) C89 1.3811 (0.0180) 118.44 (1.58) H90 0.9500 120.78 120.78 C90 - C91 C89 C91 - Distance Angles C90 1.3339 (0.0182) C92 1.3682 (0.0185) 122.44 (1.76) H91 0.9500 118.78 118.78 C91 - C90 C92 C92 - Distance Angles C91 1.3682 (0.0185) C93 1.4300 (0.0195) 114.49 (1.71) H92 0.9500 122.75 122.75 C92 - C91 C93 C93 - Distance Angles N73 1.3103 (0.0167) C92 1.4300 (0.0195) 122.43 (1.61) H93 0.9500 118.79 118.79 C93 - N73 C92 N51 - Distance Angles C51 1.2893 (0.0138) C55 1.3489 (0.0147) 122.80 (1.31) Mn1 2.3486 (0.0117) 121.34 (1.08) 115.21 (0.95) N51 - C51 C55 N52 - Distance Angles C56 1.3070 (0.0137) C60 1.3571 (0.0142) 121.79 (1.23) Mn1 2.2314 (0.0115) 121.37 (0.99) 116.78 (0.92) N52 - C56 C60 N53 - Distance Angles C61 1.3398 (0.0147) H53A 0.8800 120.00 H53B 0.8800 120.00 120.00 N53 - C61 H53A N54 - Distance Angles C61 1.2876 (0.0141) N55 1.4215 (0.0117) 114.52 (1.10) Mn1 2.2135 (0.0120) 120.46 (0.93) 118.61 (0.85) N54 - C61 N55 N55 - Distance Angles C62 1.3530 (0.0134) N54 1.4215 (0.0117) 110.59 (1.00) Mn2 2.2824 (0.0100) 117.87 (0.78) 123.25 (0.75) N55 - C62 N54 N56 - Distance Angles C62 1.2962 (0.0128) H56A 0.8800 120.00 H56B 0.8800 120.00 120.00 N56 - C62 H56A N57 - Distance Angles C63 1.3070 (0.0128) C67 1.3684 (0.0131) 121.66 (1.03) Mn2 2.2445 (0.0100) 119.95 (0.78) 118.05 (0.80) N57 - C63 C67 N58 - Distance Angles C68 1.3018 (0.0133) H58A 0.8800 120.00 H58B 0.8800 120.00 120.00 N58 - C68 H58A N59 - Distance Angles C68 1.3004 (0.0133) N60 1.4144 (0.0121) 114.11 (1.10) Mn2 2.2850 (0.0102) 118.06 (0.80) 119.00 (0.76) N59 - C68 N60 N60 - Distance Angles C69 1.3077 (0.0135) N59 1.4144 (0.0121) 112.03 (1.07) Mn3 2.2909 (0.0118) 119.92 (0.88) 121.50 (0.83) N60 - C69 N59 N61 - Distance Angles C69 1.2923 (0.0134) H61A 0.8800 120.00 H61B 0.8800 120.00 120.00 N61 - C69 H61A N62 - Distance Angles C70 1.2966 (0.0137) C74 1.3248 (0.0137) 123.35 (1.20) Mn3 2.2372 (0.0110) 117.67 (0.93) 118.86 (0.92) N62 - C70 C74 N63 - Distance Angles C75 1.3175 (0.0135) H63A 0.8800 120.00 H63B 0.8800 120.00 120.00 N63 - C75 H63A N64 - Distance Angles C75 1.2926 (0.0132) N65 1.3806 (0.0123) 114.51 (1.13) Mn3 2.3009 (0.0118) 119.45 (0.94) 119.06 (0.83) N64 - C75 N65 N65 - Distance Angles C76 1.3057 (0.0140) N64 1.3806 (0.0123) 115.04 (1.18) Mn4 2.3243 (0.0112) 113.73 (0.88) 123.51 (0.86) N65 - C76 N64 N66 - Distance Angles C76 1.3677 (0.0144) H66A 0.8800 120.00 H66B 0.8800 120.00 120.00 N66 - C76 H66A N67 - Distance Angles C81 1.2915 (0.0134) C77 1.3454 (0.0144) 122.63 (1.21) Mn4 2.2373 (0.0115) 118.13 (0.93) 118.84 (0.86) N67 - C81 C77 N68 - Distance Angles C82 1.3217 (0.0130) H68A 0.8800 120.00 H68B 0.8800 120.00 120.00 N68 - C82 H68A N69 - Distance Angles C82 1.3330 (0.0140) N70 1.3731 (0.0125) 108.20 (1.10) Mn4 2.2935 (0.0111) 116.58 (0.86) 124.30 (0.91) N69 - C82 N70 N70 - Distance Angles C83 1.2991 (0.0146) N69 1.3731 (0.0125) 118.10 (1.27) Mn5 2.2066 (0.0130) 114.89 (1.03) 121.28 (0.95) N70 - C83 N69 N71 - Distance Angles C83 1.4199 (0.0149) H71A 0.8800 120.00 H71B 0.8800 120.00 120.00 N71 - C83 H71A N72 - Distance Angles C84 1.3124 (0.0149) C88 1.3369 (0.0151) 119.23 (1.29) Mn5 2.2150 (0.0120) 120.37 (0.98) 120.03 (1.02) N72 - C84 C88 N73 - Distance Angles C89 1.3054 (0.0159) C93 1.3103 (0.0167) 119.70 (1.51) Mn5 2.3146 (0.0138) 119.08 (1.15) 121.20 (1.12) N73 - C89 C93 O1 - Distance Angles Cl1 1.4570 (0.0057) O1 - O2 - Distance Angles Cl1 1.4330 (0.0056) O2 - O3 - Distance Angles Cl1 1.4322 (0.0055) O3 - O4 - Distance Angles Cl1 1.4504 (0.0057) O4 - Cl1 - Distance Angles O3 1.4322 (0.0055) O2 1.4330 (0.0056) 111.62 (0.50) O4 1.4504 (0.0058) 109.18 (0.46) 110.07 (0.49) O1 1.4570 (0.0057) 108.58 (0.46) 109.86 (0.47) 107.44 (0.50) Cl1 - O3 O2 O4 O11_a - Distance Angles Cl11_a 1.4625 (0.0077) O11_a - O12_a - Distance Angles Cl11_a 1.4402 (0.0076) O12_a - O13_a - Distance Angles Cl11_a 1.4347 (0.0078) O13_a - O14_a - Distance Angles Cl11_a 1.4443 (0.0080) O14_a - Cl11_a - Distance Angles O13_a 1.4347 (0.0078) O12_a 1.4402 (0.0076) 109.93 (0.88) O14_a 1.4443 (0.0080) 110.81 (0.89) 110.64 (0.89) O11_a 1.4625 (0.0077) 108.64 (0.82) 111.31 (0.87) 105.42 (0.86) Cl11_a - O13_a O12_a O14_a O15_b - Distance Angles Cl15_b 1.4612 (0.0082) O15_b - O16_b - Distance Angles Cl15_b 1.4452 (0.0081) O16_b - O17_b - Distance Angles Cl15_b 1.4346 (0.0083) O17_b - O18_b - Distance Angles Cl15_b 1.4465 (0.0085) O18_b - Cl15_b - Distance Angles O17_b 1.4346 (0.0083) O16_b 1.4452 (0.0081) 109.98 (1.02) O18_b 1.4465 (0.0085) 110.76 (1.05) 109.93 (1.04) O15_b 1.4612 (0.0082) 109.39 (1.02) 109.35 (1.02) 107.38 (1.01) Cl15_b - O17_b O16_b O18_b O21_a - Distance Angles Cl21_a 1.4570 (0.0082) O21_a - O22_a - Distance Angles Cl21_a 1.4455 (0.0078) O22_a - O23_a - Distance Angles Cl21_a 1.4368 (0.0082) O23_a - O24_a - Distance Angles Cl21_a 1.4508 (0.0084) O24_a - Cl21_a - Distance Angles O23_a 1.4368 (0.0082) O22_a 1.4455 (0.0078) 110.05 (0.96) O24_a 1.4508 (0.0084) 110.65 (1.01) 110.46 (0.98) O21_a 1.4570 (0.0082) 110.17 (1.00) 109.03 (0.97) 106.42 (0.96) Cl21_a - O23_a O22_a O24_a O25_b - Distance Angles Cl25_b 1.4589 (0.0081) O25_b - O26_b - Distance Angles Cl25_b 1.4464 (0.0077) O26_b - O27_b - Distance Angles Cl25_b 1.4365 (0.0081) O27_b - O28_b - Distance Angles Cl25_b 1.4451 (0.0083) O28_b - Cl25_b - Distance Angles O27_b 1.4365 (0.0081) O28_b 1.4451 (0.0083) 111.46 (0.98) O26_b 1.4464 (0.0077) 110.22 (0.92) 109.90 (0.93) O25_b 1.4589 (0.0081) 109.71 (0.95) 106.58 (0.93) 108.88 (0.91) Cl25_b - O27_b O28_b O26_b O31_a - Distance Angles Cl31_a 1.4620 (0.0079) O31_a - O32_a - Distance Angles Cl31_a 1.4505 (0.0078) O32_a - O33_a - Distance Angles Cl31_a 1.4347 (0.0081) O33_a - O34_a - Distance Angles Cl31_a 1.4489 (0.0082) O34_a - Cl31_a - Distance Angles O33_a 1.4347 (0.0081) O34_a 1.4489 (0.0082) 110.71 (0.98) O32_a 1.4505 (0.0078) 109.82 (0.95) 109.94 (0.96) O31_a 1.4620 (0.0079) 110.08 (0.93) 107.62 (0.90) 108.62 (0.93) Cl31_a - O33_a O34_a O32_a O35_b - Distance Angles Cl35_b 1.4607 (0.0080) O35_b - O36_b - Distance Angles Cl35_b 1.4509 (0.0078) O36_b - O37_b - Distance Angles Cl35_b 1.4358 (0.0082) O37_b - O38_b - Distance Angles Cl35_b 1.4477 (0.0082) O38_b - Cl35_b - Distance Angles O37_b 1.4358 (0.0082) O38_b 1.4477 (0.0082) 110.89 (0.99) O36_b 1.4509 (0.0079) 109.74 (0.96) 109.75 (0.97) O35_b 1.4607 (0.0080) 109.56 (0.94) 107.82 (0.92) 109.04 (0.94) Cl35_b - O37_b O38_b O36_b O41_a - Distance Angles Cl41_a 1.4558 (0.0083) O41_a - O42_a - Distance Angles Cl41_a 1.4524 (0.0080) O42_a - O43_a - Distance Angles Cl41_a 1.4353 (0.0084) O43_a - O44_a - Distance Angles Cl41_a 1.4468 (0.0085) O44_a - Cl41_a - Distance Angles O43_a 1.4353 (0.0084) O44_a 1.4468 (0.0085) 110.88 (1.07) O42_a 1.4524 (0.0080) 109.06 (1.01) 108.49 (1.03) O41_a 1.4558 (0.0083) 110.33 (1.04) 108.64 (1.01) 109.40 (1.02) Cl41_a - O43_a O44_a O42_a O45_b - Distance Angles Cl45_b 1.4575 (0.0081) O45_b - O46_b - Distance Angles Cl45_b 1.4552 (0.0079) O46_b - O47_b - Distance Angles Cl45_b 1.4339 (0.0083) O47_b - O48_b - Distance Angles Cl45_b 1.4433 (0.0084) O48_b - Cl45_b - Distance Angles O47_b 1.4339 (0.0083) O48_b 1.4433 (0.0084) 110.15 (1.02) O46_b 1.4552 (0.0079) 108.71 (0.96) 109.55 (1.00) O45_b 1.4575 (0.0081) 111.15 (1.01) 108.88 (0.96) 108.36 (0.96) Cl45_b - O47_b O48_b O46_b O51_a - Distance Angles Cl51_a 1.4594 (0.0082) O51_a - O52_a - Distance Angles Cl51_a 1.4451 (0.0079) O52_a - O53_a - Distance Angles Cl51_a 1.4340 (0.0082) O53_a - O54_a - Distance Angles Cl51_a 1.4526 (0.0084) O54_a - Cl51_a - Distance Angles O53_a 1.4340 (0.0082) O52_a 1.4451 (0.0079) 110.04 (0.93) O54_a 1.4526 (0.0084) 110.59 (1.03) 109.94 (0.96) O51_a 1.4594 (0.0082) 111.20 (0.96) 108.65 (0.97) 106.32 (0.95) Cl51_a - O53_a O52_a O54_a O55_b - Distance Angles Cl55_b 1.4605 (0.0082) O55_b - O56_b - Distance Angles Cl55_b 1.4442 (0.0079) O56_b - O57_b - Distance Angles Cl55_b 1.4318 (0.0082) O57_b - O58_b - Distance Angles Cl55_b 1.4523 (0.0085) O58_b - Cl55_b - Distance Angles O57_b 1.4318 (0.0082) O56_b 1.4442 (0.0079) 110.04 (0.95) O58_b 1.4523 (0.0085) 109.56 (1.02) 110.33 (1.00) O55_b 1.4605 (0.0082) 112.64 (1.00) 108.82 (0.95) 105.36 (0.94) Cl55_b - O57_b O56_b O58_b O61_a - Distance Angles Cl61_a 1.4605 (0.0078) O61_a - O62_a - Distance Angles Cl61_a 1.4419 (0.0076) O62_a - O63_a - Distance Angles Cl61_a 1.4326 (0.0080) O63_a - O64_a - Distance Angles Cl61_a 1.4575 (0.0083) O64_a - Cl61_a - Distance Angles O63_a 1.4326 (0.0081) O62_a 1.4419 (0.0076) 111.01 (0.93) O64_a 1.4575 (0.0083) 109.14 (0.93) 110.28 (0.92) O61_a 1.4605 (0.0078) 111.30 (0.93) 109.36 (0.89) 105.62 (0.91) Cl61_a - O63_a O62_a O64_a O65_b - Distance Angles Cl65_b 1.4628 (0.0081) O65_b - O66_b - Distance Angles Cl65_b 1.4420 (0.0078) O66_b - O67_b - Distance Angles Cl65_b 1.4292 (0.0083) O67_b - O68_b - Distance Angles Cl65_b 1.4561 (0.0084) O68_b - Cl65_b - Distance Angles O67_b 1.4292 (0.0083) O66_b 1.4420 (0.0078) 111.35 (0.99) O68_b 1.4561 (0.0085) 109.62 (1.00) 110.06 (1.01) O65_b 1.4628 (0.0081) 110.51 (1.00) 109.47 (0.97) 105.66 (0.97) Cl65_b - O67_b O66_b O68_b O71_a - Distance Angles Cl71_a 1.4594 (0.0077) O71_a - O72_a - Distance Angles Cl71_a 1.4450 (0.0074) O72_a - O73_a - Distance Angles Cl71_a 1.4319 (0.0079) O73_a - O74_a - Distance Angles Cl71_a 1.4484 (0.0080) O74_a - Cl71_a - Distance Angles O73_a 1.4319 (0.0079) O72_a 1.4450 (0.0074) 110.25 (0.86) O74_a 1.4484 (0.0080) 110.08 (0.89) 109.86 (0.85) O71_a 1.4594 (0.0077) 110.79 (0.85) 108.72 (0.81) 107.08 (0.85) Cl71_a - O73_a O72_a O74_a O75_b - Distance Angles Cl75_b 1.4614 (0.0083) O75_b - O76_b - Distance Angles Cl75_b 1.4450 (0.0081) O76_b - O77_b - Distance Angles Cl75_b 1.4324 (0.0085) O77_b - O78_b - Distance Angles Cl75_b 1.4490 (0.0086) O78_b - Cl75_b - Distance Angles O77_b 1.4324 (0.0085) O76_b 1.4450 (0.0081) 110.25 (1.05) O78_b 1.4490 (0.0086) 110.68 (1.07) 109.96 (1.05) O75_b 1.4614 (0.0083) 109.65 (1.04) 109.35 (1.03) 106.90 (1.03) Cl75_b - O77_b O76_b O78_b O81_a - Distance Angles Cl81_a 1.4661 (0.0081) O81_a - O82_a - Distance Angles Cl81_a 1.4401 (0.0078) O82_a - O83_a - Distance Angles Cl81_a 1.4337 (0.0083) O83_a - O84_a - Distance Angles Cl81_a 1.4484 (0.0083) O84_a - Cl81_a - Distance Angles O83_a 1.4337 (0.0083) O82_a 1.4401 (0.0078) 110.71 (0.95) O84_a 1.4484 (0.0083) 110.67 (0.99) 111.58 (0.98) O81_a 1.4661 (0.0081) 109.76 (0.97) 108.12 (0.94) 105.85 (0.92) Cl81_a - O83_a O82_a O84_a O85_b - Distance Angles Cl85_b 1.4614 (0.0083) O85_b - O86_b - Distance Angles Cl85_b 1.4404 (0.0080) O86_b - O87_b - Distance Angles Cl85_b 1.4328 (0.0084) O87_b - O88_b - Distance Angles Cl85_b 1.4501 (0.0085) O88_b - Cl85_b - Distance Angles O87_b 1.4328 (0.0084) O86_b 1.4404 (0.0080) 111.36 (1.03) O88_b 1.4501 (0.0085) 109.45 (1.06) 110.63 (1.05) O85_b 1.4614 (0.0083) 110.15 (1.05) 109.60 (1.03) 105.49 (0.98) Cl85_b - O87_b O86_b O88_b O91_a - Distance Angles Cl91_a 1.4738 (0.0082) O91_a - O92_a - Distance Angles Cl91_a 1.4570 (0.0079) O92_a - O93_a - Distance Angles Cl91_a 1.4262 (0.0083) O93_a - O94_a - Distance Angles Cl91_a 1.4400 (0.0083) O94_a - Cl91_a - Distance Angles O93_a 1.4262 (0.0083) O94_a 1.4400 (0.0083) 114.17 (1.02) O92_a 1.4570 (0.0079) 109.69 (1.01) 109.12 (0.91) O91_a 1.4738 (0.0082) 107.78 (0.92) 107.18 (0.97) 108.74 (0.97) Cl91_a - O93_a O94_a O92_a O95_b - Distance Angles Cl95_b 1.4612 (0.0084) O95_b - O96_b - Distance Angles Cl95_b 1.4500 (0.0082) O96_b - O97_b - Distance Angles Cl95_b 1.4308 (0.0085) O97_b - O98_b - Distance Angles Cl95_b 1.4499 (0.0087) O98_b - Cl95_b - Distance Angles O97_b 1.4308 (0.0085) O98_b 1.4499 (0.0087) 111.48 (1.10) O96_b 1.4500 (0.0082) 109.96 (1.06) 109.51 (1.06) O95_b 1.4612 (0.0084) 110.23 (1.07) 106.18 (1.04) 109.39 (1.06) Cl95_b - O97_b O98_b O96_b FMAP and GRID set by program FMAP 2 3 -47 GRID -0.568 -1 -1 0.568 1 1 R1 = 0.2070 for 13059 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 3.15 at 0.4407 0.1485 0.0098 [ 2.16 A from H16A ] Deepest hole -1.19 at 0.0339 0.6128 0.0287 [ 0.60 A from CL95 ] Mean = 0.00, Rms deviation from mean = 0.14 e/A^3, Highest memory used = 18216 / 89815 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.5593 0.8515 -0.0098 1.00000 0.05 3.15 2.16 H16A 2.26 H58A 2.81 O3 2.83 O72 Q2 1 0.9089 0.6163 0.0006 1.00000 0.05 0.77 1.12 C80 1.44 H80 1.63 C79 1.86 C81 Q3 1 0.8272 0.6061 0.0951 1.00000 0.05 0.71 1.27 O48 1.29 O41 1.86 CL41 1.89 CL45 Q4 1 0.9715 0.4510 -0.1254 1.00000 0.05 0.65 1.35 C41 1.51 H41 1.64 C40 1.95 H40 Q5 1 1.0003 0.3821 -0.1546 1.00000 0.05 0.61 1.11 H41 1.95 C41 2.24 O46 2.37 O42 Q6 1 0.9827 0.3090 -0.0739 1.00000 0.05 0.60 1.05 O92 1.30 O96 1.87 CL91 2.19 CL95 Q7 1 0.8661 0.9245 -0.2172 1.00000 0.05 0.59 1.20 H87 1.24 H90 1.63 C87 1.64 C90 Q8 1 0.6942 1.2769 0.2836 1.00000 0.05 0.56 0.59 H58 1.00 C58 1.81 C59 2.09 H59 Q9 1 0.4025 0.5993 0.2451 1.00000 0.05 0.54 1.37 H7 1.71 H90 2.03 H8 2.04 C7 Q10 1 0.8732 0.4862 0.0005 1.00000 0.05 0.53 0.79 H80 1.36 C80 1.88 H79 1.91 C79 Shortest distances between peaks (including symmetry equivalents) 4 5 1.80 2 10 1.95 7 9 2.02 4 6 2.80 Time profile in seconds ----------------------- 0.07: Read and process instructions 0.00: Fit rigid groups 0.04: Interpret restraints etc. 0.04: Generate connectivity array 0.02: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.01: Analyse other restraints etc. 0.99: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.38: Set up l.s. refinement 0.01: Generate idealized H-atoms 77.85: Structure factors and derivatives 1316.13: Sum l.s. matrices 0.27: Generate and apply antibumping restraints 0.56: Apply other restraints 257.66: Solve l.s. equations 0.00: Generate HTAB table 0.29: Other dependent quantities, CIF, tables 0.36: Analysis of variance 0.11: Merge reflections for Fourier and .fcf 0.20: Fourier summations 0.22: Peaksearch 0.01: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2005src0319sq finished at 16:39:52 Total CPU time: 1655.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++