+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + s92 started at 11:29:33 on 09-Oct-2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 02SRC071 in P-1 CELL 0.71073 15.3777 19.8946 21.2081 72.761 89.254 83.241 ZERR 4.00 0.0002 0.0002 0.0003 0.000 0.000 0.000 LATT 1 SFAC C H O SI UNIT 200 360 60 40 V = 6152.09 F(000) = 2600.0 Mu = 0.27 mm-1 Cell Wt = 4848.48 Rho = 1.309 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 10 SIZE 0.16 0.28 0.38 ACTA BOND $H CONF WGHT 0.06740 6.27700 L.S. 10 TEMP -153.00 FVAR 0.13908 0.33735 0.35946 0.52772 MOLE 1 C1 1 0.551231 0.877509 0.376134 11.00000 0.01537 0.01836 = 0.01870 -0.00463 -0.00349 -0.00094 AFIX 13 H1 2 0.558198 0.925201 0.380716 11.00000 -1.20000 AFIX 0 C2 1 0.488116 0.843163 0.429067 11.00000 0.01782 0.03387 = 0.02112 -0.00383 0.00167 -0.00223 AFIX 23 H2A 2 0.491124 0.791668 0.435004 11.00000 -1.20000 H2B 2 0.501571 0.850478 0.471914 11.00000 -1.20000 AFIX 0 C3 1 0.398521 0.881089 0.402109 11.00000 0.02289 0.05402 = 0.03634 -0.00387 0.00232 -0.00181 AFIX 23 H3A 2 0.351628 0.851839 0.421821 11.00000 -1.20000 H3B 2 0.387447 0.927182 0.411495 11.00000 -1.20000 AFIX 0 C4 1 0.402596 0.891706 0.328666 11.00000 0.02154 0.07446 = 0.03766 -0.00549 -0.00565 -0.00673 AFIX 23 H4A 2 0.370339 0.938014 0.304176 11.00000 -1.20000 H4B 2 0.375954 0.853783 0.317209 11.00000 -1.20000 AFIX 0 C5 1 0.499826 0.889259 0.310734 11.00000 0.02131 0.03677 = 0.02187 -0.00638 -0.00653 0.00148 AFIX 23 H5A 2 0.511295 0.934334 0.278121 11.00000 -1.20000 H5B 2 0.517121 0.849923 0.291755 11.00000 -1.20000 AFIX 0 C6 1 0.783149 0.815279 0.575688 11.00000 0.01718 0.02261 = 0.01695 -0.00679 -0.00276 -0.00206 AFIX 13 H6 2 0.837964 0.794142 0.602603 11.00000 -1.20000 AFIX 0 C7 1 0.774688 0.895336 0.565305 11.00000 0.06462 0.02486 = 0.03026 -0.01190 0.01034 -0.01295 AFIX 23 H7A 2 0.833278 0.911050 0.566195 11.00000 -1.20000 H7B 2 0.745716 0.921260 0.522113 11.00000 -1.20000 AFIX 0 C8 1 0.719663 0.909734 0.621474 11.00000 0.03652 0.03018 = 0.03385 -0.01650 -0.00028 0.00440 AFIX 23 H8A 2 0.663973 0.939465 0.603954 11.00000 -1.20000 H8B 2 0.751979 0.934476 0.646148 11.00000 -1.20000 AFIX 0 C9 1 0.701945 0.836914 0.666320 11.00000 0.02505 0.03988 = 0.02267 -0.01224 0.00448 0.00224 AFIX 23 H9A 2 0.747039 0.818067 0.702063 11.00000 -1.20000 H9B 2 0.643514 0.839502 0.686212 11.00000 -1.20000 AFIX 0 C10 1 0.706157 0.790973 0.619762 11.00000 0.03174 0.03215 = 0.02180 -0.00861 0.00717 -0.01047 AFIX 23 H10A 2 0.651109 0.799547 0.593398 11.00000 -1.20000 H10B 2 0.717353 0.739986 0.644548 11.00000 -1.20000 AFIX 0 C11 1 1.047233 0.829188 0.509351 11.00000 0.02039 0.01920 = 0.01686 -0.00357 -0.00263 -0.00308 AFIX 13 H11 2 1.026738 0.808432 0.555200 11.00000 -1.20000 AFIX 0 C12 1 1.039117 0.911082 0.494817 11.00000 0.02563 0.02163 = 0.03371 -0.01288 -0.00749 -0.00181 AFIX 23 H12A 2 1.016900 0.935132 0.449122 11.00000 -1.20000 H12B 2 0.998423 0.926440 0.525802 11.00000 -1.20000 AFIX 0 C13 1 1.131856 0.928909 0.504008 11.00000 0.03128 0.02718 = 0.05415 -0.00788 -0.00906 -0.00874 AFIX 23 H13A 2 1.156078 0.952926 0.460804 11.00000 -1.20000 H13B 2 1.130815 0.960478 0.532439 11.00000 -1.20000 AFIX 0 C14 1 1.186524 0.859071 0.536251 11.00000 0.02215 0.03328 = 0.04233 -0.01295 -0.00724 -0.00419 AFIX 23 H14A 2 1.182293 0.845749 0.584922 11.00000 -1.20000 H14B 2 1.248791 0.861358 0.524317 11.00000 -1.20000 AFIX 0 C15 1 1.146641 0.806482 0.508615 11.00000 0.02059 0.02561 = 0.03021 -0.01223 -0.00908 0.00283 AFIX 23 H15A 2 1.162379 0.757163 0.536896 11.00000 -1.20000 H15B 2 1.166351 0.810385 0.463177 11.00000 -1.20000 AFIX 0 C16 1 1.060880 0.908433 0.249570 11.00000 0.01867 0.01888 = 0.02083 -0.00134 0.00009 -0.00377 AFIX 13 H16 2 1.041746 0.956991 0.253048 11.00000 -1.20000 AFIX 0 C17 1 1.060694 0.912934 0.175811 11.00000 0.02338 0.04124 = 0.02008 0.00203 -0.00118 -0.01067 AFIX 23 H17A 2 1.051291 0.866796 0.169838 11.00000 -1.20000 H17B 2 1.014015 0.949547 0.151162 11.00000 -1.20000 AFIX 0 C18 1 1.150682 0.932692 0.152204 11.00000 0.02850 0.06646 = 0.02460 -0.00520 0.00434 -0.01542 AFIX 23 H18A 2 1.166523 0.918231 0.112317 11.00000 -1.20000 H18B 2 1.152576 0.984374 0.142068 11.00000 -1.20000 AFIX 0 C19 1 1.211141 0.892156 0.209602 11.00000 0.02696 0.11581 = 0.03177 -0.01805 0.00048 -0.00213 AFIX 23 H19A 2 1.263551 0.916685 0.209580 11.00000 -1.20000 H19B 2 1.230400 0.843799 0.207012 11.00000 -1.20000 AFIX 0 C20 1 1.159161 0.888835 0.271593 11.00000 0.02116 0.03995 = 0.02441 -0.00370 -0.00156 -0.00813 AFIX 23 H20A 2 1.177523 0.922784 0.293289 11.00000 -1.20000 H20B 2 1.168769 0.840574 0.303161 11.00000 -1.20000 AFIX 0 C21 1 0.751298 0.946291 0.191233 11.00000 0.01828 0.01923 = 0.02072 -0.00434 -0.00160 -0.00351 AFIX 13 H21 2 0.755081 0.989847 0.204926 11.00000 -1.20000 AFIX 0 C22 1 0.655993 0.949405 0.167125 11.00000 0.01875 0.04041 = 0.02167 -0.00164 -0.00340 -0.00412 AFIX 23 H22A 2 0.635412 0.902054 0.182880 11.00000 -1.20000 H22B 2 0.616331 0.983141 0.183534 11.00000 -1.20000 AFIX 0 C23 1 0.658407 0.974429 0.091381 11.00000 0.03499 0.07775 = 0.02389 0.00095 -0.00837 -0.01372 AFIX 23 H23A 2 0.646932 0.935664 0.073374 11.00000 -1.20000 H23B 2 0.612985 1.015157 0.073448 11.00000 -1.20000 AFIX 0 C24 1 0.745150 0.995273 0.072812 11.00000 0.03596 0.11299 = 0.02524 0.00824 -0.00241 0.00275 AFIX 23 H24A 2 0.745297 1.046657 0.066179 11.00000 -1.20000 H24B 2 0.762850 0.984863 0.031313 11.00000 -1.20000 AFIX 0 C25 1 0.807387 0.952520 0.129195 11.00000 0.02344 0.04144 = 0.02297 0.00515 0.00213 -0.00184 AFIX 23 H25A 2 0.858913 0.977435 0.131078 11.00000 -1.20000 H25B 2 0.827715 0.905169 0.124528 11.00000 -1.20000 AFIX 0 C26 1 0.594605 0.618885 0.374504 11.00000 0.02625 0.02315 = 0.02357 -0.00791 -0.00415 -0.00870 AFIX 13 H26 2 0.620090 0.571424 0.371300 11.00000 -1.20000 AFIX 0 C27 1 0.531484 0.652818 0.315424 11.00000 0.04644 0.06190 = 0.03959 -0.00419 -0.02008 -0.02277 AFIX 23 H27A 2 0.526547 0.705167 0.303480 11.00000 -1.20000 H27B 2 0.551844 0.637859 0.276627 11.00000 -1.20000 AFIX 0 C28 1 0.444421 0.626657 0.338039 11.00000 0.04184 0.15356 = 0.09084 -0.02975 -0.01843 -0.03395 AFIX 23 H28A 2 0.397160 0.666877 0.326405 11.00000 -1.20000 H28B 2 0.431226 0.591778 0.315615 11.00000 -1.20000 AFIX 0 C29 1 0.448469 0.593982 0.408731 11.00000 0.04060 0.17249 = 0.08016 -0.01051 -0.00026 -0.05474 AFIX 23 H29A 2 0.444645 0.542518 0.419214 11.00000 -1.20000 H29B 2 0.399099 0.615240 0.429700 11.00000 -1.20000 AFIX 0 C30 1 0.534549 0.606355 0.434129 11.00000 0.03763 0.05704 = 0.03687 -0.01525 0.01086 -0.02631 AFIX 23 H30A 2 0.559111 0.564507 0.470339 11.00000 -1.20000 H30B 2 0.526918 0.648228 0.450677 11.00000 -1.20000 AFIX 0 C31 1 0.784062 0.560638 0.580425 11.00000 0.01499 0.01564 = 0.02377 -0.00211 -0.00040 -0.00396 AFIX 13 H31 2 0.789384 0.513441 0.572065 11.00000 -1.20000 AFIX 0 C32 1 0.843852 0.554454 0.640962 11.00000 0.02466 0.03200 = 0.02398 0.00395 -0.00414 -0.00770 AFIX 23 H32A 2 0.886011 0.510869 0.650561 11.00000 -1.20000 H32B 2 0.877083 0.595863 0.632149 11.00000 -1.20000 AFIX 0 C33 1 0.783454 0.551820 0.699142 11.00000 0.04074 0.04212 = 0.02405 -0.00946 0.00249 -0.00804 AFIX 23 H33A 2 0.806535 0.513420 0.738800 11.00000 -1.20000 H33B 2 0.777828 0.597411 0.709622 11.00000 -1.20000 AFIX 0 C34 1 0.695194 0.537681 0.677028 11.00000 0.02775 0.03009 = 0.02936 -0.00278 0.00817 -0.00337 AFIX 23 H34A 2 0.692881 0.486272 0.685306 11.00000 -1.20000 H34B 2 0.646576 0.556847 0.700194 11.00000 -1.20000 AFIX 0 C35 1 0.690683 0.576389 0.603525 11.00000 0.01887 0.02356 = 0.03221 -0.00093 0.00198 -0.00217 AFIX 23 H35A 2 0.674514 0.627959 0.595345 11.00000 -1.20000 H35B 2 0.647484 0.558132 0.580576 11.00000 -1.20000 AFIX 0 C36 1 1.093812 0.575650 0.501120 11.00000 0.02485 0.01222 = 0.02525 -0.00553 0.00344 0.00073 AFIX 13 H36 2 1.096707 0.531459 0.487471 11.00000 -1.20000 AFIX 0 C37 1 1.087417 0.554685 0.577068 11.00000 0.04034 0.03489 = 0.02573 -0.00740 0.00218 0.00591 AFIX 23 H37A 2 1.063148 0.596008 0.591384 11.00000 -1.20000 H37B 2 1.049261 0.516601 0.592968 11.00000 -1.20000 AFIX 0 C38 1 1.181938 0.528514 0.604063 11.00000 0.04867 0.04614 = 0.03535 -0.01452 -0.01044 0.01477 AFIX 23 H38A 2 1.194615 0.549023 0.639675 11.00000 -1.20000 H38B 2 1.190027 0.476202 0.622212 11.00000 -1.20000 AFIX 0 C39 1 1.243053 0.552555 0.546320 11.00000 0.02868 0.02969 = 0.05267 -0.01783 -0.01067 0.00111 AFIX 23 H39A 2 1.271094 0.511410 0.533296 11.00000 -1.20000 H39B 2 1.289395 0.577322 0.558493 11.00000 -1.20000 AFIX 0 C40 1 1.184362 0.603286 0.489475 11.00000 0.02367 0.02106 = 0.04375 -0.01018 0.00079 0.00098 AFIX 23 H40A 2 1.207149 0.601437 0.446071 11.00000 -1.20000 H40B 2 1.180769 0.652685 0.491299 11.00000 -1.20000 AFIX 0 C41 1 1.087645 0.652203 0.254764 11.00000 0.02554 0.01825 = 0.01825 -0.00681 0.00038 0.00057 AFIX 13 H41 2 1.080408 0.601438 0.260564 11.00000 -1.20000 AFIX 0 C42 1 1.181615 0.655670 0.278324 11.00000 0.02123 0.03895 = 0.02252 -0.00558 -0.00309 0.00800 AFIX 23 H42A 2 1.184522 0.699286 0.291232 11.00000 -1.20000 H42B 2 1.201005 0.613942 0.316370 11.00000 -1.20000 AFIX 0 C43 1 1.237504 0.656001 0.218560 11.00000 0.02340 0.04046 = 0.02866 -0.00557 0.00244 0.00350 AFIX 23 H43A 2 1.293814 0.674338 0.222015 11.00000 -1.20000 H43B 2 1.249547 0.607793 0.213757 11.00000 -1.20000 AFIX 0 C44 1 1.181525 0.705185 0.161086 11.00000 0.02928 0.02982 = 0.02392 -0.00474 0.00270 -0.00279 AFIX 23 H44A 2 1.197122 0.694075 0.119543 11.00000 -1.20000 H44B 2 1.189503 0.755260 0.155517 11.00000 -1.20000 AFIX 0 C45 1 1.086784 0.691852 0.179227 11.00000 0.02506 0.03067 = 0.01823 -0.00937 0.00129 0.00332 AFIX 23 H45A 2 1.065051 0.662566 0.153754 11.00000 -1.20000 H45B 2 1.048137 0.737340 0.169244 11.00000 -1.20000 AFIX 0 C46 1 0.767942 0.691770 0.180764 11.00000 0.07562 0.04538 = 0.03399 -0.02488 -0.01985 0.01060 AFIX 13 H46 2 0.702551 0.701115 0.179123 11.00000 -1.20000 AFIX 0 C47 1 0.797102 0.732643 0.117197 11.00000 0.13724 0.14204 = 0.04574 -0.04675 0.00524 -0.04351 AFIX 23 H47A 2 0.861175 0.734031 0.118596 11.00000 -1.20000 H47B 2 0.767601 0.781863 0.105158 11.00000 -1.20000 AFIX 0 C48 1 0.773564 0.696295 0.067368 11.00000 0.27897 0.10057 = 0.05143 -0.03503 -0.05260 -0.03859 AFIX 23 H48A 2 0.716978 0.718888 0.044764 11.00000 -1.20000 H48B 2 0.819382 0.698925 0.033780 11.00000 -1.20000 AFIX 0 C49 1 0.767497 0.624562 0.104292 11.00000 0.02956 0.09921 = 0.06902 -0.06761 0.00246 -0.00931 AFIX 23 H49A 2 0.809187 0.592237 0.087679 11.00000 -1.20000 H49B 2 0.707531 0.612590 0.100274 11.00000 -1.20000 AFIX 0 C50 1 0.790105 0.616839 0.177805 11.00000 0.06938 0.04813 = 0.07349 -0.03858 -0.03082 0.01129 AFIX 23 H50A 2 0.753993 0.584023 0.208378 11.00000 -1.20000 H50B 2 0.852850 0.599813 0.188449 11.00000 -1.20000 AFIX 0 C51 1 1.376461 0.940310 -0.317917 11.00000 0.01776 0.01491 = 0.01874 -0.00260 0.00111 -0.00321 AFIX 13 H51 2 1.373502 0.984164 -0.303716 11.00000 -1.20000 AFIX 0 C52 1 1.469973 0.924913 -0.343199 11.00000 0.01966 0.02433 = 0.02812 -0.00167 0.00456 -0.00273 AFIX 23 H52A 2 1.507113 0.961325 -0.340242 11.00000 -1.20000 H52B 2 1.498217 0.877761 -0.316891 11.00000 -1.20000 AFIX 0 C53 1 1.456769 0.927047 -0.414395 11.00000 0.06328 0.10143 = 0.03307 -0.02054 0.00752 0.03591 AFIX 23 H53A 2 1.479453 0.969739 -0.443671 11.00000 -1.20000 H53B 2 1.490913 0.884937 -0.422130 11.00000 -1.20000 PART 1 AFIX 0 C54 1 1.378146 0.928113 -0.428995 21.00000 0.03610 0.05690 = 0.03212 -0.02506 -0.00503 0.00374 AFIX 23 H54A 2 1.366851 0.879907 -0.428231 21.00000 -1.20000 H54B 2 1.365391 0.960016 -0.474344 21.00000 -1.20000 PART 2 AFIX 0 C54' 1 1.369139 0.970975 -0.438346 -21.00000 0.04208 0.02721 = 0.01400 -0.00633 -0.00202 -0.01020 AFIX 23 H54C 2 1.375643 1.022148 -0.454436 -21.00000 -1.20000 H54D 2 1.343273 0.956749 -0.474247 -21.00000 -1.20000 PART 0 AFIX 0 C55 1 1.314451 0.954786 -0.378551 11.00000 0.02803 0.03824 = 0.02190 0.00300 -0.00719 -0.00951 AFIX 23 H55A 2 1.292941 1.005821 -0.396432 11.00000 -1.20000 H55B 2 1.263840 0.927239 -0.367664 11.00000 -1.20000 AFIX 0 C56 1 1.065277 0.899150 -0.229370 11.00000 0.02264 0.02887 = 0.02260 -0.00278 -0.00304 0.00471 AFIX 13 H56 2 1.065184 0.943507 -0.216312 11.00000 -1.20000 AFIX 0 C57 1 1.058893 0.919980 -0.305508 11.00000 0.03153 0.05314 = 0.02309 0.00350 -0.00412 0.00954 AFIX 23 H57A 2 1.078193 0.967330 -0.325340 11.00000 -1.20000 H57B 2 1.096151 0.885032 -0.322041 11.00000 -1.20000 AFIX 0 C58 1 0.963573 0.920840 -0.322779 11.00000 0.04685 0.12009 = 0.03761 -0.02581 -0.01481 -0.00293 AFIX 23 H58A 2 0.930501 0.968149 -0.328558 11.00000 -1.20000 H58B 2 0.957193 0.907002 -0.363484 11.00000 -1.20000 PART 1 AFIX 0 C59 1 0.933696 0.866236 -0.263012 41.00000 0.04527 0.07219 = 0.07140 -0.03415 -0.00894 -0.01800 AFIX 23 H59A 2 0.869916 0.876623 -0.257767 41.00000 -1.20000 H59B 2 0.945174 0.818509 -0.268987 41.00000 -1.20000 PART 2 AFIX 0 C59' 1 0.912655 0.898912 -0.264212 -41.00000 0.02105 0.03292 = 0.05023 -0.00939 -0.01417 0.00345 AFIX 23 H59C 2 0.875462 0.862762 -0.267767 -41.00000 -1.20000 H59D 2 0.874454 0.939915 -0.257787 -41.00000 -1.20000 PART 0 AFIX 0 C60 1 0.979211 0.867683 -0.206215 11.00000 0.01464 0.07086 = 0.04562 0.00856 -0.00171 0.00209 AFIX 23 H60A 2 0.991956 0.819153 -0.175553 11.00000 -1.20000 H60B 2 0.943554 0.897337 -0.182999 11.00000 -1.20000 AFIX 0 C61 1 1.081104 0.821128 0.002600 11.00000 0.01869 0.02453 = 0.01916 -0.00576 0.00075 0.00153 AFIX 13 H61 2 1.095648 0.808933 0.050799 11.00000 -1.20000 AFIX 0 C62 1 1.053997 0.901553 -0.022498 11.00000 0.03159 0.02415 = 0.03758 -0.01052 0.00648 0.00215 AFIX 23 H62A 2 1.091896 0.927007 -0.002462 11.00000 -1.20000 H62B 2 1.057772 0.919211 -0.071157 11.00000 -1.20000 AFIX 0 C63 1 0.959493 0.911481 -0.000992 11.00000 0.03501 0.03947 = 0.04443 -0.01167 0.00498 0.01167 AFIX 23 H63A 2 0.921877 0.940473 -0.039183 11.00000 -1.20000 H63B 2 0.956033 0.936365 0.033221 11.00000 -1.20000 PART 1 AFIX 0 C64 1 0.927827 0.838239 0.026803 31.00000 0.01219 0.04577 = 0.03622 -0.00801 0.01037 0.00438 AFIX 23 H64A 2 0.867014 0.838487 0.011903 31.00000 -1.20000 H64B 2 0.931177 0.822073 0.075670 31.00000 -1.20000 PART 2 AFIX 0 C64' 1 0.920609 0.852564 -0.017673 -31.00000 0.02224 0.04346 = 0.04554 -0.01180 0.00528 0.00186 AFIX 23 H64C 2 0.901230 0.867437 -0.064622 -31.00000 -1.20000 H64D 2 0.869795 0.838760 0.010312 -31.00000 -1.20000 PART 0 AFIX 0 C65 1 0.995524 0.790111 -0.003798 11.00000 0.02131 0.02582 = 0.05630 -0.00954 0.00133 -0.00020 AFIX 23 H65A 2 0.998919 0.739417 0.021962 11.00000 -1.20000 H65B 2 0.980474 0.795742 -0.050473 11.00000 -1.20000 AFIX 0 C66 1 1.399388 0.796474 0.085166 11.00000 0.03440 0.02952 = 0.02306 -0.00882 -0.00682 -0.00381 AFIX 13 H66 2 1.358112 0.773285 0.119350 11.00000 -1.20000 AFIX 0 C67 1 1.492856 0.765508 0.111146 11.00000 0.04615 0.04224 = 0.04751 -0.00854 -0.02487 -0.00648 AFIX 23 H67A 2 1.493846 0.716193 0.140142 11.00000 -1.20000 H67B 2 1.532802 0.765776 0.074109 11.00000 -1.20000 AFIX 0 C68 1 1.519793 0.813262 0.149652 11.00000 0.17347 0.03672 = 0.14384 -0.03234 -0.13345 0.01422 AFIX 23 H68A 2 1.528390 0.786171 0.196941 11.00000 -1.20000 H68B 2 1.575824 0.830918 0.133020 11.00000 -1.20000 AFIX 0 C69 1 1.450641 0.873840 0.141976 11.00000 0.03756 0.06923 = 0.03887 -0.03577 -0.00070 -0.01708 AFIX 23 H69A 2 1.476895 0.918730 0.133338 11.00000 -1.20000 H69B 2 1.415688 0.867219 0.182432 11.00000 -1.20000 AFIX 0 C70 1 1.393247 0.875180 0.083256 11.00000 0.03389 0.03667 = 0.03129 -0.02155 -0.00603 -0.00046 AFIX 23 H70A 2 1.415782 0.904276 0.041324 11.00000 -1.20000 H70B 2 1.332001 0.894341 0.088220 11.00000 -1.20000 AFIX 0 C71 1 1.557133 0.896507 -0.125933 11.00000 0.02075 0.01881 = 0.02239 -0.00471 -0.00124 -0.00467 AFIX 13 H71 2 1.523728 0.944549 -0.133262 11.00000 -1.20000 AFIX 0 C72 1 1.622684 0.901873 -0.182940 11.00000 0.03918 0.04421 = 0.04055 -0.01611 0.01541 -0.02306 AFIX 23 H72A 2 1.627951 0.858229 -0.196762 11.00000 -1.20000 H72B 2 1.602859 0.942864 -0.221528 11.00000 -1.20000 AFIX 0 C73 1 1.709619 0.911296 -0.155952 11.00000 0.03963 0.18086 = 0.13592 -0.10536 0.03689 -0.05064 AFIX 23 H73A 2 1.752469 0.868995 -0.152231 11.00000 -1.20000 H73B 2 1.733282 0.953208 -0.185746 11.00000 -1.20000 AFIX 0 C74 1 1.693667 0.921201 -0.089355 11.00000 0.04006 0.07135 = 0.06788 -0.01815 -0.01356 -0.02638 AFIX 23 H74A 2 1.680201 0.972081 -0.092795 11.00000 -1.20000 H74B 2 1.745349 0.900946 -0.059558 11.00000 -1.20000 AFIX 0 C75 1 1.616097 0.881882 -0.064728 11.00000 0.05412 0.06451 = 0.03569 -0.00246 -0.01585 -0.03522 AFIX 23 H75A 2 1.585362 0.899750 -0.030530 11.00000 -1.20000 H75B 2 1.634672 0.830451 -0.045869 11.00000 -1.20000 AFIX 0 C76 1 1.415714 0.674895 -0.315732 11.00000 0.02392 0.02191 = 0.01889 -0.00759 -0.00326 -0.00011 AFIX 13 H76 2 1.423813 0.621946 -0.298894 11.00000 -1.20000 AFIX 0 C77 1 1.498632 0.697872 -0.352405 11.00000 0.02211 0.03746 = 0.02434 -0.01016 0.00155 0.00186 AFIX 23 H77A 2 1.551790 0.669067 -0.328627 11.00000 -1.20000 H77B 2 1.503080 0.748575 -0.358165 11.00000 -1.20000 AFIX 0 C78 1 1.486007 0.684501 -0.419169 11.00000 0.03261 0.04300 = 0.02052 -0.00859 0.00305 0.00511 AFIX 23 H78A 2 1.497476 0.633364 -0.415147 11.00000 -1.20000 H78B 2 1.524880 0.710802 -0.452755 11.00000 -1.20000 AFIX 0 C79 1 1.389248 0.712626 -0.436575 11.00000 0.03437 0.04794 = 0.01990 -0.00789 -0.00268 0.00150 AFIX 23 H79A 2 1.382606 0.764240 -0.459265 11.00000 -1.20000 H79B 2 1.365095 0.688376 -0.465795 11.00000 -1.20000 AFIX 0 C80 1 1.342181 0.696749 -0.370603 11.00000 0.02383 0.04259 = 0.02053 -0.01311 -0.00444 -0.00204 AFIX 23 H80A 2 1.305851 0.657721 -0.365975 11.00000 -1.20000 H80B 2 1.303851 0.739255 -0.367609 11.00000 -1.20000 AFIX 0 C81 1 1.138708 0.641574 -0.243849 11.00000 0.02230 0.02444 = 0.01971 -0.00644 -0.00181 -0.00770 AFIX 13 H81 2 1.176604 0.599504 -0.249676 11.00000 -1.20000 AFIX 0 C82 1 1.107057 0.690217 -0.313451 11.00000 0.03920 0.03368 = 0.02229 -0.00486 -0.00273 -0.01446 AFIX 23 H82A 2 1.116612 0.739886 -0.318553 11.00000 -1.20000 H82B 2 1.139275 0.674408 -0.348240 11.00000 -1.20000 AFIX 0 C83 1 1.008831 0.684108 -0.318415 11.00000 0.03155 0.03958 = 0.03762 -0.01567 -0.00800 0.00182 AFIX 23 H83A 2 0.973045 0.724363 -0.308574 11.00000 -1.20000 H83B 2 0.992522 0.683163 -0.363121 11.00000 -1.20000 AFIX 0 C84 1 0.995867 0.614341 -0.266828 11.00000 0.03480 0.06067 = 0.02412 -0.01297 -0.00145 -0.02706 AFIX 23 H84A 2 0.933912 0.612953 -0.253755 11.00000 -1.20000 H84B 2 1.015120 0.573293 -0.283059 11.00000 -1.20000 AFIX 0 C85 1 1.054370 0.615718 -0.210070 11.00000 0.03768 0.06372 = 0.02902 -0.01376 0.00385 -0.03224 AFIX 23 H85A 2 1.066813 0.567872 -0.178117 11.00000 -1.20000 H85B 2 1.026734 0.648736 -0.186680 11.00000 -1.20000 AFIX 0 C86 1 1.144183 0.562118 0.010484 11.00000 0.02028 0.01739 = 0.01841 -0.00346 0.00073 -0.00470 AFIX 13 H86 2 1.158778 0.517251 -0.001612 11.00000 -1.20000 AFIX 0 C87 1 1.043758 0.585803 -0.000875 11.00000 0.01769 0.02313 = 0.02839 -0.00281 -0.00472 -0.00522 AFIX 23 H87A 2 1.032564 0.637345 -0.023474 11.00000 -1.20000 H87B 2 1.018541 0.560231 -0.028457 11.00000 -1.20000 AFIX 0 C88 1 1.002848 0.567889 0.067538 11.00000 0.02147 0.03044 = 0.04014 -0.01216 0.00300 -0.00355 AFIX 23 H88A 2 0.986021 0.611482 0.080445 11.00000 -1.20000 H88B 2 0.950083 0.543728 0.067714 11.00000 -1.20000 AFIX 0 C89 1 1.073446 0.518971 0.114711 11.00000 0.02841 0.03275 = 0.02277 -0.00321 0.00684 -0.01213 AFIX 23 H89A 2 1.072006 0.468999 0.115877 11.00000 -1.20000 H89B 2 1.065946 0.522817 0.159996 11.00000 -1.20000 AFIX 0 C90 1 1.158823 0.545735 0.085669 11.00000 0.02513 0.02644 = 0.01780 -0.00032 0.00038 -0.00615 AFIX 23 H90A 2 1.209338 0.508980 0.101801 11.00000 -1.20000 H90B 2 1.169138 0.588914 0.097182 11.00000 -1.20000 AFIX 0 C91 1 1.454888 0.553126 0.070864 11.00000 0.01845 0.01819 = 0.01779 -0.00450 -0.00136 -0.00027 AFIX 13 H91 2 1.448931 0.506218 0.064081 11.00000 -1.20000 AFIX 0 C92 1 1.552296 0.555681 0.084400 11.00000 0.02178 0.03402 = 0.02078 -0.00155 -0.00243 -0.00031 AFIX 23 H92A 2 1.589790 0.531765 0.057231 11.00000 -1.20000 H92B 2 1.565130 0.605360 0.074034 11.00000 -1.20000 AFIX 0 C93 1 1.568630 0.516999 0.157919 11.00000 0.03398 0.08158 = 0.02840 0.01283 -0.01254 -0.00886 AFIX 23 H93A 2 1.602069 0.469783 0.163926 11.00000 -1.20000 H93B 2 1.602720 0.544542 0.178468 11.00000 -1.20000 AFIX 0 C94 1 1.480447 0.509261 0.189357 11.00000 0.04052 0.04314 = 0.02231 -0.00362 -0.00441 -0.00271 AFIX 23 H94A 2 1.477777 0.526388 0.228744 11.00000 -1.20000 H94B 2 1.469551 0.458951 0.203093 11.00000 -1.20000 AFIX 0 C95 1 1.412100 0.554203 0.136835 11.00000 0.02758 0.02440 = 0.01900 -0.00211 0.00199 -0.00286 AFIX 23 H95A 2 1.400651 0.603211 0.139727 11.00000 -1.20000 H95B 2 1.356300 0.533080 0.141946 11.00000 -1.20000 AFIX 0 C96 1 1.638513 0.639185 -0.128955 11.00000 0.01653 0.01766 = 0.01897 -0.00430 -0.00179 0.00063 AFIX 13 H96 2 1.638304 0.590085 -0.132231 11.00000 -1.20000 AFIX 0 C97 1 1.697688 0.635266 -0.069120 11.00000 0.01948 0.04670 = 0.02388 -0.01097 -0.00656 0.00399 AFIX 23 H97A 2 1.668825 0.664744 -0.042758 11.00000 -1.20000 H97B 2 1.709439 0.585745 -0.040360 11.00000 -1.20000 AFIX 0 C98 1 1.782498 0.662832 -0.096845 11.00000 0.02685 0.07703 = 0.04761 -0.03266 0.00304 -0.01651 AFIX 23 H98A 2 1.833575 0.630871 -0.072933 11.00000 -1.20000 H98B 2 1.785358 0.710767 -0.092614 11.00000 -1.20000 AFIX 0 C99 1 1.782076 0.665176 -0.169578 11.00000 0.02101 0.04002 = 0.04012 -0.00653 0.00803 -0.00347 AFIX 23 H99A 2 1.816392 0.702368 -0.196118 11.00000 -1.20000 H99B 2 1.806321 0.618893 -0.174951 11.00000 -1.20000 AFIX 0 C100 1 1.685248 0.682477 -0.189536 11.00000 0.02325 0.03643 = 0.02480 0.00030 0.00640 0.00237 AFIX 23 H10C 2 1.673331 0.667978 -0.229084 11.00000 -1.20000 H10D 2 1.666149 0.733837 -0.198965 11.00000 -1.20000 AFIX 0 O1 3 0.706552 0.821966 0.452485 11.00000 0.01367 0.02467 = 0.01470 -0.00472 -0.00288 0.00031 O2 3 0.878089 0.817527 0.459583 11.00000 0.01634 0.01613 = 0.02149 -0.00425 0.00107 -0.00192 O3 3 1.008350 0.839584 0.377905 11.00000 0.01937 0.02238 = 0.01507 -0.00570 -0.00016 -0.00587 O4 3 0.886354 0.876266 0.284170 11.00000 0.01563 0.02246 = 0.02432 -0.00369 -0.00274 0.00001 O5 3 0.722980 0.866686 0.323445 11.00000 0.01829 0.02568 = 0.01496 -0.00361 0.00054 -0.00362 O6 3 0.650353 0.749319 0.377773 11.00000 0.02168 0.01685 = 0.02827 -0.00885 -0.00301 -0.00274 O7 3 0.788513 0.796770 0.242776 11.00000 0.03804 0.01699 = 0.02053 -0.00465 0.00126 -0.00412 O8 3 1.010884 0.770937 0.288978 11.00000 0.02134 0.01758 = 0.02186 -0.00674 0.00269 -0.00371 O9 3 1.005540 0.714172 0.467437 11.00000 0.02076 0.01303 = 0.03276 -0.00749 0.00179 -0.00156 O10 3 0.802492 0.703333 0.518575 11.00000 0.02234 0.01234 = 0.02626 -0.00584 0.00136 -0.00427 O11 3 0.742382 0.630511 0.446164 11.00000 0.03812 0.01910 = 0.03044 -0.00228 -0.01914 -0.00453 O12 3 0.748604 0.672540 0.316488 11.00000 0.03109 0.02165 = 0.03798 -0.00805 0.01471 -0.00702 O13 3 0.905948 0.682845 0.270861 11.00000 0.01671 0.03269 = 0.05310 -0.02453 0.00047 -0.00391 O14 3 1.008137 0.645748 0.377252 11.00000 0.04183 0.02224 = 0.01826 -0.00242 0.00879 0.00227 O15 3 0.909815 0.609198 0.481474 11.00000 0.02366 0.01565 = 0.02045 -0.00489 0.00330 -0.00376 O16 3 1.410767 0.860792 -0.183206 11.00000 0.03004 0.02694 = 0.02100 -0.00443 -0.01219 -0.00112 O17 3 1.421553 0.827970 -0.053641 11.00000 0.02540 0.01984 = 0.02191 -0.00785 0.00510 -0.00683 O18 3 1.265833 0.804869 -0.006911 11.00000 0.01791 0.02012 = 0.02785 -0.00980 -0.00300 0.00035 O19 3 1.171689 0.826611 -0.115408 11.00000 0.02968 0.02245 = 0.01465 -0.00313 0.00111 0.00093 O20 3 1.249586 0.875961 -0.228130 11.00000 0.01851 0.01955 = 0.02162 -0.00101 0.00289 -0.00185 O21 3 1.371725 0.793739 -0.267873 11.00000 0.02520 0.01457 = 0.02236 -0.00535 0.00212 -0.00294 O22 3 1.162610 0.764627 -0.208292 11.00000 0.02550 0.02076 = 0.02468 -0.00810 -0.00270 -0.00149 O23 3 1.181991 0.703013 -0.022947 11.00000 0.02121 0.01589 = 0.02464 -0.00500 -0.00024 -0.00314 O24 3 1.392676 0.698160 0.013296 11.00000 0.02482 0.01662 = 0.02416 -0.00724 -0.00126 0.00039 O25 3 1.525095 0.755775 -0.116810 11.00000 0.02015 0.01733 = 0.02455 -0.00724 -0.00093 -0.00114 O26 3 1.304471 0.675892 -0.208695 11.00000 0.01756 0.02320 = 0.02846 -0.00608 0.00071 -0.00605 O27 3 1.190678 0.640000 -0.116648 11.00000 0.02582 0.02995 = 0.01415 -0.00323 -0.00129 -0.01053 O28 3 1.313754 0.604795 -0.023362 11.00000 0.01552 0.02200 = 0.02170 -0.00591 -0.00141 -0.00078 O29 3 1.473690 0.629139 -0.063510 11.00000 0.02057 0.02071 = 0.01766 -0.00363 0.00182 -0.00116 O30 3 1.472540 0.683208 -0.192547 11.00000 0.01713 0.02922 = 0.01614 -0.00771 -0.00351 0.00026 SI1 4 0.661295 0.827796 0.382128 11.00000 0.01388 0.01535 = 0.01444 -0.00391 -0.00143 -0.00159 SI2 4 0.792859 0.788731 0.499761 11.00000 0.01419 0.01289 = 0.01390 -0.00418 -0.00158 -0.00180 SI3 4 0.982669 0.799044 0.452859 11.00000 0.01411 0.01249 = 0.01636 -0.00443 0.00011 -0.00184 SI4 4 0.988656 0.847571 0.301258 11.00000 0.01412 0.01378 = 0.01424 -0.00208 0.00032 -0.00171 SI5 4 0.788116 0.869368 0.262382 11.00000 0.01599 0.01561 = 0.01430 -0.00256 -0.00065 -0.00103 SI6 4 0.686590 0.669409 0.378690 11.00000 0.01788 0.01472 = 0.01887 -0.00478 -0.00332 -0.00359 SI7 4 0.811266 0.627383 0.504178 11.00000 0.01818 0.01198 = 0.01748 -0.00253 -0.00311 -0.00278 SI8 4 1.002108 0.638006 0.455411 11.00000 0.02114 0.01194 = 0.01873 -0.00351 0.00467 -0.00103 SI9 4 1.000602 0.688536 0.299822 11.00000 0.01888 0.01484 = 0.01776 -0.00491 0.00352 -0.00081 SI10 4 0.804116 0.711862 0.254799 11.00000 0.02354 0.01651 = 0.01492 -0.00617 -0.00111 -0.00258 SI11 4 1.351317 0.866176 -0.247262 11.00000 0.01509 0.01434 = 0.01499 -0.00283 -0.00222 -0.00120 SI12 4 1.165008 0.839790 -0.193988 11.00000 0.01580 0.01620 = 0.01467 -0.00219 0.00027 0.00066 SI13 4 1.177406 0.787761 -0.036864 11.00000 0.01540 0.01501 = 0.01517 -0.00329 -0.00006 0.00003 SI14 4 1.369536 0.781303 0.007210 11.00000 0.01747 0.01589 = 0.01478 -0.00507 -0.00349 -0.00014 SI15 4 1.476622 0.833641 -0.120104 11.00000 0.01587 0.01566 = 0.01533 -0.00455 -0.00311 -0.00227 SI16 4 1.390506 0.708080 -0.244600 11.00000 0.01488 0.01532 = 0.01447 -0.00462 -0.00169 -0.00140 SI17 4 1.201356 0.681817 -0.193705 11.00000 0.01616 0.01894 = 0.01495 -0.00431 -0.00067 -0.00477 SI18 4 1.210371 0.629115 -0.039544 11.00000 0.01563 0.01527 = 0.01429 -0.00254 -0.00010 -0.00293 SI19 4 1.407364 0.623168 -0.002492 11.00000 0.01640 0.01436 = 0.01495 -0.00256 -0.00060 0.00040 SI20 4 1.523798 0.677468 -0.124975 11.00000 0.01366 0.01594 = 0.01448 -0.00412 -0.00113 0.00051 HKLF 4 Covalent radii and connectivity table for 02SRC071 in P-1 C 0.770 H 0.320 O 0.660 SI 1.170 C1 - C2 C5 Si1 C2 - C3 C1 C3 - C4 C2 C4 - C3 C5 C5 - C4 C1 C6 - C7 C10 Si2 C7 - C8 C6 C8 - C7 C9 C9 - C10 C8 C10 - C9 C6 C11 - C15 C12 Si3 C12 - C13 C11 C13 - C14 C12 C14 - C13 C15 C15 - C14 C11 C16 - C17 C20 Si4 C17 - C18 C16 C18 - C19 C17 C19 - C18 C20 C20 - C19 C16 C21 - C25 C22 Si5 C22 - C23 C21 C23 - C24 C22 C24 - C23 C25 C25 - C24 C21 C26 - C27 C30 Si6 C27 - C28 C26 C28 - C29 C27 C29 - C28 C30 C30 - C29 C26 C31 - C35 C32 Si7 C32 - C33 C31 C33 - C34 C32 C34 - C35 C33 C35 - C34 C31 C36 - C37 C40 Si8 C37 - C38 C36 C38 - C39 C37 C39 - C38 C40 C40 - C39 C36 C41 - C42 C45 Si9 C42 - C43 C41 C43 - C44 C42 C44 - C43 C45 C45 - C44 C41 C46 - C47 C50 Si10 C47 - C46 C48 C48 - C49 C47 C49 - C48 C50 C50 - C46 C49 C51 - C55 C52 Si11 C52 - C53 C51 C53 - C54_a C52 C54'_b C54_a - C53 C55 C54'_b - C55 C53 C55 - C54'_b C51 C54_a C56 - C60 C57 Si12 C57 - C58 C56 C58 - C59'_b C59_a C57 C59_a - C60 C58 C59'_b - C58 C60 C60 - C59_a C59'_b C56 C61 - C62 C65 Si13 C62 - C63 C61 C63 - C64'_b C62 C64_a C64_a - C63 C65 C64'_b - C63 C65 C65 - C61 C64'_b C64_a C66 - C67 C70 Si14 C67 - C68 C66 C68 - C69 C67 C69 - C68 C70 C70 - C69 C66 C71 - C75 C72 Si15 C72 - C73 C71 C73 - C74 C72 C74 - C73 C75 C75 - C74 C71 C76 - C77 C80 Si16 C77 - C76 C78 C78 - C77 C79 C79 - C80 C78 C80 - C79 C76 C81 - C85 C82 Si17 C82 - C83 C81 C83 - C84 C82 C84 - C85 C83 C85 - C84 C81 C86 - C90 C87 Si18 C87 - C88 C86 C88 - C89 C87 C89 - C88 C90 C90 - C89 C86 C91 - C92 C95 Si19 C92 - C93 C91 C93 - C94 C92 C94 - C93 C95 C95 - C94 C91 C96 - C100 C97 Si20 C97 - C98 C96 C98 - C97 C99 C99 - C100 C98 C100 - C99 C96 O1 - Si1 Si2 O2 - Si3 Si2 O3 - Si4 Si3 O4 - Si4 Si5 O5 - Si1 Si5 O6 - Si6 Si1 O7 - Si5 Si10 O8 - Si9 Si4 O9 - Si8 Si3 O10 - Si2 Si7 O11 - Si6 Si7 O12 - Si10 Si6 O13 - Si10 Si9 O14 - Si9 Si8 O15 - Si7 Si8 O16 - Si15 Si11 O17 - Si14 Si15 O18 - Si14 Si13 O19 - Si12 Si13 O20 - Si11 Si12 O21 - Si16 Si11 O22 - Si12 Si17 O23 - Si13 Si18 O24 - Si19 Si14 O25 - Si20 Si15 O26 - Si17 Si16 O27 - Si18 Si17 O28 - Si18 Si19 O29 - Si20 Si19 O30 - Si20 Si16 Si1 - O5 O6 O1 C1 Si2 - O10 O2 O1 C6 Si3 - O9 O2 O3 C11 Si4 - O3 O4 O8 C16 Si5 - O7 O4 O5 C21 Si6 - O12 O11 O6 C26 Si7 - O11 O15 O10 C31 Si8 - O9 O14 O15 C36 Si9 - O14 O8 O13 C41 Si10 - O12 O13 O7 C46 Si11 - O20 O16 O21 C51 Si12 - O19 O22 O20 C56 Si13 - O19 O23 O18 C61 Si14 - O17 O18 O24 C66 Si15 - O16 O17 O25 C71 Si16 - O30 O21 O26 C76 Si17 - O26 O27 O22 C81 Si18 - O27 O28 O23 C86 Si19 - O24 O29 O28 C91 Si20 - O30 O29 O25 C96 27468 Reflections read, of which 0 rejected -19 =< h =< 19, -24 =< k =< 25, 0 =< l =< 27, Max. 2-theta = 55.00 0 Systematic absence violations 0 Inconsistent equivalents 27468 Unique reflections, of which 0 suppressed R(int) = 0.0000 R(sigma) = 0.0781 Friedel opposites merged Maximum memory for data reduction = 18702 / 273820 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 = 23035 / 2391410 wR2 = 0.1287 before cycle 1 for 27468 data and 1381 / 1381 parameters GooF = S = 0.032; Restrained GooF = 0.032 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0674 * P )^2 + 6.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.99415 0.00081 1061.220 OSF 2 0.33281 0.02073 -0.219 FVAR 2 3 0.36646 0.01692 0.414 FVAR 3 4 0.53416 0.02912 0.221 FVAR 4 422 0.15735 0.00535 3.761 U11 C47 Mean shift/su = 1.271 Maximum =1061.220 for OSF Max. shift = 0.018 A for C48 Max. dU = 0.008 for C48 Least-squares cycle 2 Maximum vector length = 511 Memory required = 23035 / 2391410 wR2 = 0.1540 before cycle 2 for 27468 data and 1381 / 1381 parameters GooF = S = 1.025; Restrained GooF = 1.025 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0674 * P )^2 + 6.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.99899 0.00101 4.796 OSF 2 0.32994 0.02284 -0.126 FVAR 2 3 0.36496 0.01718 -0.087 FVAR 3 4 0.53055 0.03295 -0.110 FVAR 4 Mean shift/su = 0.253 Maximum = 4.796 for OSF Max. shift = 0.010 A for C54_a Max. dU =-0.001 for C47 Least-squares cycle 3 Maximum vector length = 511 Memory required = 23035 / 2391410 wR2 = 0.1528 before cycle 3 for 27468 data and 1381 / 1381 parameters GooF = S = 1.018; Restrained GooF = 1.018 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0674 * P )^2 + 6.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 1.00104 0.00100 2.044 OSF 2 0.33110 0.02227 0.052 FVAR 2 3 0.36326 0.01714 -0.099 FVAR 3 4 0.52687 0.03273 -0.112 FVAR 4 Mean shift/su = 0.248 Maximum = 2.044 for OSF Max. shift = 0.006 A for C54_a Max. dU =-0.002 for C47 Least-squares cycle 4 Maximum vector length = 511 Memory required = 23035 / 2391410 wR2 = 0.1523 before cycle 4 for 27468 data and 1381 / 1381 parameters GooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0674 * P )^2 + 6.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 1.00105 0.00100 0.011 OSF 2 0.33398 0.02212 0.130 FVAR 2 3 0.36285 0.01718 -0.024 FVAR 3 4 0.52695 0.03267 0.002 FVAR 4 Mean shift/su = 0.014 Maximum = -0.592 for U11 C47 Max. shift = 0.002 A for C54_a Max. dU =-0.001 for C47 Least-squares cycle 5 Maximum vector length = 511 Memory required = 23035 / 2391410 wR2 = 0.1523 before cycle 5 for 27468 data and 1381 / 1381 parameters GooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0674 * P )^2 + 6.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 1.00097 0.00100 -0.075 OSF 2 0.33453 0.02215 0.025 FVAR 2 3 0.36273 0.01717 -0.007 FVAR 3 4 0.52694 0.03266 0.000 FVAR 4 Mean shift/su = 0.006 Maximum = -0.329 for U11 C47 Max. shift = 0.001 A for C54_a Max. dU =-0.001 for C47 Least-squares cycle 6 Maximum vector length = 511 Memory required = 23035 / 2391410 wR2 = 0.1523 before cycle 6 for 27468 data and 1381 / 1381 parameters GooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0674 * P )^2 + 6.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 1.00096 0.00100 -0.007 OSF 2 0.33454 0.02224 0.000 FVAR 2 3 0.36267 0.01716 -0.004 FVAR 3 4 0.52703 0.03267 0.003 FVAR 4 Mean shift/su = 0.002 Maximum = -0.190 for U11 C47 Max. shift = 0.001 A for C47 Max. dU = 0.000 for C47 Least-squares cycle 7 Maximum vector length = 511 Memory required = 23035 / 2391410 wR2 = 0.1523 before cycle 7 for 27468 data and 1381 / 1381 parameters GooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0674 * P )^2 + 6.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 1.00095 0.00100 -0.010 OSF 2 0.33458 0.02223 0.002 FVAR 2 3 0.36264 0.01716 -0.002 FVAR 3 4 0.52706 0.03268 0.001 FVAR 4 Mean shift/su = 0.001 Maximum = -0.111 for U11 C47 Max. shift = 0.000 A for C47 Max. dU = 0.000 for C47 Least-squares cycle 8 Maximum vector length = 511 Memory required = 23035 / 2391410 wR2 = 0.1523 before cycle 8 for 27468 data and 1381 / 1381 parameters GooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0674 * P )^2 + 6.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 1.00096 0.00100 0.002 OSF 2 0.33462 0.02223 0.002 FVAR 2 3 0.36263 0.01716 -0.001 FVAR 3 4 0.52706 0.03268 0.000 FVAR 4 Mean shift/su = 0.001 Maximum = -0.066 for U11 C47 Max. shift = 0.000 A for C47 Max. dU = 0.000 for C47 Least-squares cycle 9 Maximum vector length = 511 Memory required = 23035 / 2391410 wR2 = 0.1523 before cycle 9 for 27468 data and 1381 / 1381 parameters GooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0674 * P )^2 + 6.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 1.00095 0.00100 -0.003 OSF 2 0.33464 0.02224 0.001 FVAR 2 3 0.36262 0.01716 0.000 FVAR 3 4 0.52705 0.03268 0.000 FVAR 4 Mean shift/su = 0.000 Maximum = -0.039 for U11 C47 Max. shift = 0.000 A for C47 Max. dU = 0.000 for C47 Least-squares cycle 10 Maximum vector length = 511 Memory required = 23035 / 2391410 wR2 = 0.1523 before cycle 10 for 27468 data and 1381 / 1381 parameters GooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0674 * P )^2 + 6.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 1.00095 0.00100 -0.002 OSF 2 0.33465 0.02224 0.001 FVAR 2 3 0.36262 0.01716 0.000 FVAR 3 4 0.52704 0.03268 0.000 FVAR 4 Mean shift/su = 0.000 Maximum = -0.023 for U11 C47 Max. shift = 0.000 A for C47 Max. dU = 0.000 for C47 Largest correlation matrix elements 0.880 y C59_a / FVAR 4 -0.771 U22 C54'_b / FVAR 2 -0.733 z C64_a / FVAR 3 0.867 y C54'_b / y C54_a 0.760 y C54'_b / U22 C54_a 0.729 U22 C54_a / y C54_a 0.852 y C54_a / FVAR 2 0.758 y C59'_b / y C59_a -0.717 z C59'_b / U23 C59_a 0.837 y C54'_b / FVAR 2 0.753 z C64'_b / z C64_a 0.710 U33 C64'_b / z C64_a 0.825 y C59'_b / FVAR 4 -0.753 U33 C64'_b / FVAR 3 -0.708 z C64'_b / U33 C64_a -0.823 y C59'_b / x C59_a 0.751 U33 C64_a / FVAR 3 -0.706 U23 C49 / U22 C49 0.793 U22 C54_a / FVAR 2 -0.748 U22 C54'_b / y C54_a -0.706 y C59_a / x C59_a -0.773 x C59_a / FVAR 4 -0.741 z C64'_b / FVAR 3 -0.696 U13 C68 / U33 C68 Idealized hydrogen atom generation before cycle 11 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.5582 0.9252 0.3807 13 1.000 0.000 C1 C2 C5 Si1 H2A 0.4911 0.7917 0.4350 23 0.990 0.000 C2 C3 C1 H2B 0.5016 0.8505 0.4719 23 0.990 0.000 C2 C3 C1 H3A 0.3516 0.8518 0.4218 23 0.990 0.000 C3 C4 C2 H3B 0.3874 0.9272 0.4115 23 0.990 0.000 C3 C4 C2 H4A 0.3703 0.9380 0.3042 23 0.990 0.000 C4 C3 C5 H4B 0.3760 0.8538 0.3172 23 0.990 0.000 C4 C3 C5 H5A 0.5113 0.9343 0.2781 23 0.990 0.000 C5 C4 C1 H5B 0.5171 0.8499 0.2917 23 0.990 0.000 C5 C4 C1 H6 0.8379 0.7941 0.6026 13 1.000 0.000 C6 C7 C10 Si2 H7A 0.8333 0.9110 0.5662 23 0.990 0.000 C7 C8 C6 H7B 0.7457 0.9213 0.5221 23 0.990 0.000 C7 C8 C6 H8A 0.6640 0.9395 0.6040 23 0.990 0.000 C8 C7 C9 H8B 0.7520 0.9345 0.6462 23 0.990 0.000 C8 C7 C9 H9A 0.7470 0.8181 0.7021 23 0.990 0.000 C9 C10 C8 H9B 0.6435 0.8395 0.6862 23 0.990 0.000 C9 C10 C8 H10A 0.6511 0.7996 0.5934 23 0.990 0.000 C10 C9 C6 H10B 0.7173 0.7400 0.6446 23 0.990 0.000 C10 C9 C6 H11 1.0268 0.8084 0.5552 13 1.000 0.000 C11 C15 C12 Si3 H12A 1.0169 0.9351 0.4491 23 0.990 0.000 C12 C13 C11 H12B 0.9984 0.9265 0.5258 23 0.990 0.000 C12 C13 C11 H13A 1.1561 0.9529 0.4608 23 0.990 0.000 C13 C14 C12 H13B 1.1308 0.9605 0.5324 23 0.990 0.000 C13 C14 C12 H14A 1.1822 0.8457 0.5849 23 0.990 0.000 C14 C13 C15 H14B 1.2488 0.8613 0.5244 23 0.990 0.000 C14 C13 C15 H15A 1.1624 0.7572 0.5369 23 0.990 0.000 C15 C14 C11 H15B 1.1664 0.8104 0.4632 23 0.990 0.000 C15 C14 C11 H16 1.0417 0.9570 0.2530 13 1.000 0.000 C16 C17 C20 Si4 H17A 1.0513 0.8668 0.1698 23 0.990 0.000 C17 C18 C16 H17B 1.0140 0.9495 0.1512 23 0.990 0.000 C17 C18 C16 H18A 1.1665 0.9183 0.1123 23 0.990 0.000 C18 C19 C17 H18B 1.1526 0.9844 0.1421 23 0.990 0.000 C18 C19 C17 H19A 1.2636 0.9166 0.2096 23 0.990 0.000 C19 C18 C20 H19B 1.2304 0.8437 0.2070 23 0.990 0.000 C19 C18 C20 H20A 1.1775 0.9228 0.2933 23 0.990 0.000 C20 C19 C16 H20B 1.1687 0.8406 0.3032 23 0.990 0.000 C20 C19 C16 H21 0.7551 0.9899 0.2049 13 1.000 0.000 C21 C25 C22 Si5 H22A 0.6354 0.9021 0.1829 23 0.990 0.000 C22 C23 C21 H22B 0.6163 0.9831 0.1835 23 0.990 0.000 C22 C23 C21 H23A 0.6470 0.9356 0.0734 23 0.990 0.000 C23 C24 C22 H23B 0.6130 1.0151 0.0734 23 0.990 0.000 C23 C24 C22 H24A 0.7453 1.0467 0.0662 23 0.990 0.000 C24 C23 C25 H24B 0.7629 0.9849 0.0313 23 0.990 0.000 C24 C23 C25 H25A 0.8589 0.9774 0.1311 23 0.990 0.000 C25 C24 C21 H25B 0.8277 0.9052 0.1245 23 0.990 0.000 C25 C24 C21 H26 0.6201 0.5714 0.3713 13 1.000 0.000 C26 C27 C30 Si6 H27A 0.5265 0.7052 0.3035 23 0.990 0.000 C27 C28 C26 H27B 0.5518 0.6379 0.2766 23 0.990 0.000 C27 C28 C26 H28A 0.3972 0.6668 0.3264 23 0.990 0.000 C28 C29 C27 H28B 0.4313 0.5917 0.3156 23 0.990 0.000 C28 C29 C27 H29A 0.4446 0.5425 0.4192 23 0.990 0.000 C29 C28 C30 H29B 0.3991 0.6152 0.4297 23 0.990 0.000 C29 C28 C30 H30A 0.5591 0.5645 0.4703 23 0.990 0.000 C30 C29 C26 H30B 0.5269 0.6482 0.4507 23 0.990 0.000 C30 C29 C26 H31 0.7894 0.5134 0.5721 13 1.000 0.000 C31 C35 C32 Si7 H32A 0.8860 0.5109 0.6506 23 0.990 0.000 C32 C33 C31 H32B 0.8771 0.5959 0.6321 23 0.990 0.000 C32 C33 C31 H33A 0.8065 0.5135 0.7388 23 0.990 0.000 C33 C34 C32 H33B 0.7778 0.5974 0.7096 23 0.990 0.000 C33 C34 C32 H34A 0.6929 0.4863 0.6853 23 0.990 0.000 C34 C35 C33 H34B 0.6465 0.5568 0.7002 23 0.990 0.000 C34 C35 C33 H35A 0.6745 0.6280 0.5954 23 0.990 0.000 C35 C34 C31 H35B 0.6475 0.5582 0.5806 23 0.990 0.000 C35 C34 C31 H36 1.0967 0.5315 0.4875 13 1.000 0.000 C36 C37 C40 Si8 H37A 1.0631 0.5960 0.5914 23 0.990 0.000 C37 C38 C36 H37B 1.0493 0.5166 0.5929 23 0.990 0.000 C37 C38 C36 H38A 1.1946 0.5490 0.6397 23 0.990 0.000 C38 C39 C37 H38B 1.1900 0.4762 0.6222 23 0.990 0.000 C38 C39 C37 H39A 1.2711 0.5114 0.5333 23 0.990 0.000 C39 C38 C40 H39B 1.2894 0.5773 0.5585 23 0.990 0.000 C39 C38 C40 H40A 1.2072 0.6014 0.4461 23 0.990 0.000 C40 C39 C36 H40B 1.1808 0.6527 0.4913 23 0.990 0.000 C40 C39 C36 H41 1.0804 0.6014 0.2606 13 1.000 0.000 C41 C42 C45 Si9 H42A 1.1845 0.6993 0.2912 23 0.990 0.000 C42 C43 C41 H42B 1.2010 0.6139 0.3164 23 0.990 0.000 C42 C43 C41 H43A 1.2938 0.6743 0.2220 23 0.990 0.000 C43 C44 C42 H43B 1.2495 0.6078 0.2138 23 0.990 0.000 C43 C44 C42 H44A 1.1971 0.6941 0.1195 23 0.990 0.000 C44 C43 C45 H44B 1.1895 0.7553 0.1555 23 0.990 0.000 C44 C43 C45 H45A 1.0651 0.6625 0.1538 23 0.990 0.000 C45 C44 C41 H45B 1.0481 0.7373 0.1692 23 0.990 0.000 C45 C44 C41 H46 0.7026 0.7011 0.1792 13 1.000 0.000 C46 C47 C50 Si10 H47A 0.8611 0.7339 0.1184 23 0.990 0.000 C47 C46 C48 H47B 0.7676 0.7819 0.1052 23 0.990 0.000 C47 C46 C48 H48A 0.7161 0.7188 0.0452 23 0.990 0.000 C48 C49 C47 H48B 0.8184 0.6992 0.0335 23 0.990 0.000 C48 C49 C47 H49A 0.8094 0.5925 0.0876 23 0.990 0.000 C49 C48 C50 H49B 0.7077 0.6123 0.1003 23 0.990 0.000 C49 C48 C50 H50A 0.7540 0.5840 0.2084 23 0.990 0.000 C50 C46 C49 H50B 0.8529 0.5998 0.1885 23 0.990 0.000 C50 C46 C49 H51 1.3735 0.9842 -0.3037 13 1.000 0.000 C51 C55 C52 Si11 H52A 1.5071 0.9613 -0.3402 23 0.990 0.000 C52 C53 C51 H52B 1.4982 0.8777 -0.3169 23 0.990 0.000 C52 C53 C51 H53A 1.4793 0.9698 -0.4437 23 0.990 0.000 C53 C54_a C52 H53B 1.4911 0.8850 -0.4222 23 0.990 0.000 C53 C54_a C52 H54A 1.3669 0.8797 -0.4280 23 0.990 0.000 C54_a C53 C55 H54B 1.3652 0.9597 -0.4743 23 0.990 0.000 C54_a C53 C55 H54C 1.3756 1.0221 -0.4545 23 0.990 0.000 C54'_b C55 C53 H54D 1.3433 0.9567 -0.4742 23 0.990 0.000 C54'_b C55 C53 H55A 1.2930 1.0058 -0.3965 23 0.990 0.000 C55 C51 C54_a H55B 1.2638 0.9273 -0.3677 23 0.990 0.000 C55 C51 C54_a H56 1.0652 0.9435 -0.2163 13 1.000 0.000 C56 C60 C57 Si12 H57A 1.0782 0.9673 -0.3254 23 0.990 0.000 C57 C58 C56 H57B 1.0962 0.8850 -0.3221 23 0.990 0.000 C57 C58 C56 H58A 0.9305 0.9681 -0.3285 23 0.990 0.000 C58 C59_a C57 H58B 0.9571 0.9070 -0.3635 23 0.990 0.000 C58 C59_a C57 H59A 0.8700 0.8766 -0.2579 23 0.990 0.000 C59_a C60 C58 H59B 0.9454 0.8186 -0.2691 23 0.990 0.000 C59_a C60 C58 H59C 0.8755 0.8627 -0.2677 23 0.990 0.000 C59'_b C58 C60 H59D 0.8744 0.9399 -0.2578 23 0.990 0.000 C59'_b C58 C60 H60A 0.9919 0.8191 -0.1755 23 0.990 0.000 C60 C59_a C56 H60B 0.9435 0.8973 -0.1830 23 0.990 0.000 C60 C59_a C56 H61 1.0956 0.8089 0.0508 13 1.000 0.000 C61 C62 C65 Si13 H62A 1.0919 0.9270 -0.0025 23 0.990 0.000 C62 C63 C61 H62B 1.0578 0.9192 -0.0712 23 0.990 0.000 C62 C63 C61 H63A 0.9219 0.9405 -0.0392 23 0.990 0.000 C63 C62 C64_a H63B 0.9560 0.9364 0.0332 23 0.990 0.000 C63 C62 C64_a H64A 0.8670 0.8385 0.0119 23 0.990 0.000 C64_a C63 C65 H64B 0.9312 0.8221 0.0757 23 0.990 0.000 C64_a C63 C65 H64C 0.9012 0.8675 -0.0646 23 0.990 0.000 C64'_b C63 C65 H64D 0.8698 0.8388 0.0103 23 0.990 0.000 C64'_b C63 C65 H65A 0.9989 0.7394 0.0220 23 0.990 0.000 C65 C61 C64_a H65B 0.9804 0.7957 -0.0505 23 0.990 0.000 C65 C61 C64_a H66 1.3581 0.7733 0.1193 13 1.000 0.000 C66 C67 C70 Si14 H67A 1.4938 0.7162 0.1402 23 0.990 0.000 C67 C68 C66 H67B 1.5328 0.7658 0.0742 23 0.990 0.000 C67 C68 C66 H68A 1.5283 0.7861 0.1970 23 0.990 0.000 C68 C69 C67 H68B 1.5758 0.8309 0.1331 23 0.990 0.000 C68 C69 C67 H69A 1.4769 0.9187 0.1334 23 0.990 0.000 C69 C68 C70 H69B 1.4157 0.8672 0.1825 23 0.990 0.000 C69 C68 C70 H70A 1.4158 0.9043 0.0413 23 0.990 0.000 C70 C69 C66 H70B 1.3320 0.8944 0.0882 23 0.990 0.000 C70 C69 C66 H71 1.5237 0.9445 -0.1333 13 1.000 0.000 C71 C75 C72 Si15 H72A 1.6279 0.8582 -0.1968 23 0.990 0.000 C72 C73 C71 H72B 1.6029 0.9429 -0.2215 23 0.990 0.000 C72 C73 C71 H73A 1.7524 0.8689 -0.1521 23 0.990 0.000 C73 C74 C72 H73B 1.7334 0.9531 -0.1857 23 0.990 0.000 C73 C74 C72 H74A 1.6802 0.9721 -0.0929 23 0.990 0.000 C74 C73 C75 H74B 1.7453 0.9010 -0.0596 23 0.990 0.000 C74 C73 C75 H75A 1.5853 0.8998 -0.0305 23 0.990 0.000 C75 C74 C71 H75B 1.6346 0.8305 -0.0458 23 0.990 0.000 C75 C74 C71 H76 1.4238 0.6219 -0.2989 13 1.000 0.000 C76 C77 C80 Si16 H77A 1.5518 0.6691 -0.3286 23 0.990 0.000 C77 C76 C78 H77B 1.5030 0.7486 -0.3582 23 0.990 0.000 C77 C76 C78 H78A 1.4975 0.6334 -0.4152 23 0.990 0.000 C78 C77 C79 H78B 1.5248 0.7108 -0.4528 23 0.990 0.000 C78 C77 C79 H79A 1.3826 0.7642 -0.4593 23 0.990 0.000 C79 C80 C78 H79B 1.3651 0.6883 -0.4658 23 0.990 0.000 C79 C80 C78 H80A 1.3058 0.6577 -0.3660 23 0.990 0.000 C80 C79 C76 H80B 1.3039 0.7393 -0.3676 23 0.990 0.000 C80 C79 C76 H81 1.1766 0.5995 -0.2496 13 1.000 0.000 C81 C85 C82 Si17 H82A 1.1166 0.7399 -0.3186 23 0.990 0.000 C82 C83 C81 H82B 1.1393 0.6744 -0.3482 23 0.990 0.000 C82 C83 C81 H83A 0.9730 0.7243 -0.3086 23 0.990 0.000 C83 C84 C82 H83B 0.9925 0.6831 -0.3631 23 0.990 0.000 C83 C84 C82 H84A 0.9339 0.6130 -0.2538 23 0.990 0.000 C84 C85 C83 H84B 1.0151 0.5733 -0.2831 23 0.990 0.000 C84 C85 C83 H85A 1.0668 0.5679 -0.1781 23 0.990 0.000 C85 C84 C81 H85B 1.0267 0.6487 -0.1867 23 0.990 0.000 C85 C84 C81 H86 1.1588 0.5173 -0.0016 13 1.000 0.000 C86 C90 C87 Si18 H87A 1.0325 0.6374 -0.0235 23 0.990 0.000 C87 C88 C86 H87B 1.0185 0.5602 -0.0285 23 0.990 0.000 C87 C88 C86 H88A 0.9860 0.6115 0.0805 23 0.990 0.000 C88 C89 C87 H88B 0.9501 0.5437 0.0677 23 0.990 0.000 C88 C89 C87 H89A 1.0720 0.4690 0.1159 23 0.990 0.000 C89 C88 C90 H89B 1.0659 0.5228 0.1600 23 0.990 0.000 C89 C88 C90 H90A 1.2093 0.5090 0.1018 23 0.990 0.000 C90 C89 C86 H90B 1.1691 0.5889 0.0972 23 0.990 0.000 C90 C89 C86 H91 1.4489 0.5062 0.0641 13 1.000 0.000 C91 C92 C95 Si19 H92A 1.5898 0.5317 0.0573 23 0.990 0.000 C92 C93 C91 H92B 1.5652 0.6053 0.0740 23 0.990 0.000 C92 C93 C91 H93A 1.6021 0.4698 0.1640 23 0.990 0.000 C93 C94 C92 H93B 1.6026 0.5446 0.1785 23 0.990 0.000 C93 C94 C92 H94A 1.4778 0.5264 0.2288 23 0.990 0.000 C94 C93 C95 H94B 1.4696 0.4589 0.2031 23 0.990 0.000 C94 C93 C95 H95A 1.4007 0.6032 0.1397 23 0.990 0.000 C95 C94 C91 H95B 1.3563 0.5331 0.1419 23 0.990 0.000 C95 C94 C91 H96 1.6383 0.5901 -0.1322 13 1.000 0.000 C96 C100 C97 Si20 H97A 1.6688 0.6648 -0.0428 23 0.990 0.000 C97 C98 C96 H97B 1.7095 0.5858 -0.0403 23 0.990 0.000 C97 C98 C96 H98A 1.8336 0.6309 -0.0730 23 0.990 0.000 C98 C97 C99 H98B 1.7853 0.7108 -0.0927 23 0.990 0.000 C98 C97 C99 H99A 1.8164 0.7023 -0.1961 23 0.990 0.000 C99 C100 C98 H99B 1.8063 0.6189 -0.1749 23 0.990 0.000 C99 C100 C98 H10C 1.6734 0.6680 -0.2291 23 0.990 0.000 C100 C99 C96 H10D 1.6662 0.7338 -0.1989 23 0.990 0.000 C100 C99 C96 02SRC071 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.55122 0.87751 0.37614 1.00000 0.01548 0.01838 0.01880 -0.00464 -0.00351 -0.00099 0.01780 0.00430 0.00018 0.00015 0.00014 0.00000 0.00142 0.00145 0.00146 0.00111 0.00114 0.00105 0.00058 H1 0.55819 0.92520 0.38073 1.00000 0.02136 0.00000 0.00000 C2 0.48811 0.84316 0.42907 1.00000 0.01804 0.03388 0.02124 -0.00390 0.00165 -0.00219 0.02541 0.00504 0.00019 0.00017 0.00015 0.00000 0.00156 0.00179 0.00158 0.00129 0.00125 0.00123 0.00067 H2A 0.49112 0.79167 0.43501 1.00000 0.03049 0.00000 0.00000 H2B 0.50156 0.85049 0.47192 1.00000 0.03049 0.00000 0.00000 C3 0.39851 0.88107 0.40212 1.00000 0.02286 0.05416 0.03643 -0.00400 0.00235 -0.00176 0.04013 0.00611 0.00022 0.00021 0.00018 0.00000 0.00182 0.00239 0.00207 0.00169 0.00153 0.00154 0.00089 H3A 0.35163 0.85181 0.42182 1.00000 0.04815 0.00000 0.00000 H3B 0.38741 0.92716 0.41151 1.00000 0.04815 0.00000 0.00000 C4 0.40260 0.89170 0.32867 1.00000 0.02167 0.07450 0.03775 -0.00537 -0.00567 -0.00685 0.04695 0.00632 0.00023 0.00024 0.00019 0.00000 0.00187 0.00291 0.00218 0.00192 0.00160 0.00174 0.00101 H4A 0.37034 0.93801 0.30419 1.00000 0.05634 0.00000 0.00000 H4B 0.37595 0.85378 0.31721 1.00000 0.05634 0.00000 0.00000 C5 0.49983 0.88926 0.31073 1.00000 0.02147 0.03683 0.02194 -0.00638 -0.00663 0.00155 0.02761 0.00491 0.00020 0.00018 0.00015 0.00000 0.00165 0.00187 0.00162 0.00134 0.00129 0.00129 0.00070 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1.21115 0.89211 0.20963 1.00000 0.02697 0.11600 0.03195 -0.01825 0.00050 -0.00229 0.05963 0.00730 0.00026 0.00029 0.00019 0.00000 0.00212 0.00402 0.00220 0.00232 0.00172 0.00220 0.00128 H19A 1.26359 0.91661 0.20961 1.00000 0.07156 0.00000 0.00000 H19B 1.23036 0.84375 0.20703 1.00000 0.07156 0.00000 0.00000 C20 1.15916 0.88883 0.27161 1.00000 0.02114 0.03985 0.02452 -0.00357 -0.00168 -0.00813 0.02942 0.00511 0.00020 0.00018 0.00016 0.00000 0.00166 0.00195 0.00170 0.00139 0.00132 0.00133 0.00073 H20A 1.17752 0.92279 0.29329 1.00000 0.03530 0.00000 0.00000 H20B 1.16875 0.84058 0.30319 1.00000 0.03530 0.00000 0.00000 C21 0.75129 0.94630 0.19124 1.00000 0.01835 0.01932 0.02079 -0.00429 -0.00163 -0.00352 0.01972 0.00445 0.00018 0.00015 0.00014 0.00000 0.00149 0.00150 0.00151 0.00115 0.00119 0.00109 0.00060 H21 0.75507 0.98985 0.20493 1.00000 0.02367 0.00000 0.00000 C22 0.65598 0.94940 0.16712 1.00000 0.01897 0.04022 0.02183 -0.00155 -0.00344 -0.00416 0.02859 0.00501 0.00020 0.00018 0.00015 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C29 0.44847 0.59395 0.40875 1.00000 0.04079 0.17222 0.08038 -0.01040 -0.00029 -0.05476 0.10019 0.00892 0.00033 0.00040 0.00029 0.00000 0.00298 0.00656 0.00418 0.00402 0.00277 0.00352 0.00227 H29A 0.44464 0.54249 0.41923 1.00000 0.12023 0.00000 0.00000 H29B 0.39910 0.61522 0.42971 1.00000 0.12023 0.00000 0.00000 C30 0.53455 0.60633 0.43412 1.00000 0.03763 0.05705 0.03702 -0.01529 0.01075 -0.02632 0.04198 0.00561 0.00024 0.00022 0.00019 0.00000 0.00214 0.00250 0.00211 0.00178 0.00169 0.00177 0.00092 H30A 0.55911 0.56449 0.47033 1.00000 0.05037 0.00000 0.00000 H30B 0.52691 0.64820 0.45067 1.00000 0.05037 0.00000 0.00000 C31 0.78408 0.56063 0.58041 1.00000 0.01525 0.01559 0.02384 -0.00210 -0.00046 -0.00399 0.01886 0.00439 0.00018 0.00014 0.00014 0.00000 0.00143 0.00144 0.00155 0.00113 0.00118 0.00104 0.00060 H31 0.78940 0.51343 0.57205 1.00000 0.02263 0.00000 0.00000 C32 0.84387 0.55446 0.64095 1.00000 0.02477 0.03220 0.02398 0.00390 -0.00421 -0.00781 0.02925 0.00505 0.00021 0.00018 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0.00070 H35A 0.67454 0.62796 0.59535 1.00000 0.03193 0.00000 0.00000 H35B 0.64749 0.55815 0.58057 1.00000 0.03193 0.00000 0.00000 C36 1.09381 0.57566 0.50111 1.00000 0.02502 0.01228 0.02528 -0.00554 0.00343 0.00071 0.02114 0.00468 0.00019 0.00014 0.00015 0.00000 0.00161 0.00142 0.00160 0.00115 0.00127 0.00109 0.00063 H36 1.09670 0.53147 0.48745 1.00000 0.02536 0.00000 0.00000 C37 1.08742 0.55468 0.57705 1.00000 0.04050 0.03504 0.02567 -0.00738 0.00214 0.00592 0.03497 0.00577 0.00023 0.00019 0.00016 0.00000 0.00209 0.00196 0.00178 0.00143 0.00153 0.00148 0.00081 H37A 1.06314 0.59599 0.59137 1.00000 0.04197 0.00000 0.00000 H37B 1.04927 0.51659 0.59294 1.00000 0.04197 0.00000 0.00000 C38 1.18195 0.52851 0.60406 1.00000 0.04876 0.04640 0.03536 -0.01463 -0.01042 0.01497 0.04458 0.00636 0.00025 0.00021 0.00019 0.00000 0.00241 0.00231 0.00211 0.00171 0.00180 0.00176 0.00096 H38A 1.19463 0.54902 0.63966 1.00000 0.05350 0.00000 0.00000 H38B 1.19005 0.47619 0.62221 1.00000 0.05350 0.00000 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0.98604 0.61148 0.08045 1.00000 0.03650 0.00000 0.00000 H88B 0.95008 0.54373 0.06772 1.00000 0.03650 0.00000 0.00000 C89 1.07343 0.51897 0.11470 1.00000 0.02842 0.03282 0.02288 -0.00318 0.00682 -0.01217 0.02850 0.00510 0.00021 0.00017 0.00016 0.00000 0.00178 0.00183 0.00166 0.00133 0.00136 0.00133 0.00072 H89A 1.07199 0.46900 0.11586 1.00000 0.03419 0.00000 0.00000 H89B 1.06592 0.52281 0.15999 1.00000 0.03419 0.00000 0.00000 C90 1.15882 0.54574 0.08567 1.00000 0.02512 0.02655 0.01793 -0.00030 0.00033 -0.00624 0.02431 0.00479 0.00020 0.00016 0.00014 0.00000 0.00167 0.00167 0.00152 0.00121 0.00126 0.00122 0.00066 H90A 1.20934 0.50899 0.10181 1.00000 0.02917 0.00000 0.00000 H90B 1.16912 0.58892 0.09719 1.00000 0.02917 0.00000 0.00000 C91 1.45488 0.55312 0.07088 1.00000 0.01854 0.01823 0.01787 -0.00449 -0.00134 -0.00022 0.01855 0.00444 0.00018 0.00015 0.00014 0.00000 0.00148 0.00147 0.00145 0.00111 0.00115 0.00107 0.00059 H91 1.44891 0.50621 0.06410 1.00000 0.02226 0.00000 0.00000 C92 1.55231 0.55566 0.08441 1.00000 0.02197 0.03387 0.02103 -0.00150 -0.00256 -0.00037 0.02729 0.00503 0.00020 0.00017 0.00015 0.00000 0.00164 0.00182 0.00160 0.00130 0.00128 0.00127 0.00070 H92A 1.58980 0.53170 0.05726 1.00000 0.03275 0.00000 0.00000 H92B 1.56517 0.60533 0.07401 1.00000 0.03275 0.00000 0.00000 C93 1.56859 0.51702 0.15794 1.00000 0.03397 0.08168 0.02873 0.01292 -0.01249 -0.00890 0.05423 0.00698 0.00025 0.00025 0.00018 0.00000 0.00220 0.00318 0.00207 0.00193 0.00168 0.00198 0.00119 H93A 1.60206 0.46981 0.16397 1.00000 0.06508 0.00000 0.00000 H93B 1.60265 0.54459 0.17848 1.00000 0.06508 0.00000 0.00000 C94 1.48046 0.50925 0.18936 1.00000 0.04073 0.04346 0.02220 -0.00366 -0.00437 -0.00279 0.03693 0.00576 0.00024 0.00020 0.00017 0.00000 0.00212 0.00216 0.00175 0.00148 0.00152 0.00158 0.00083 H94A 1.47778 0.52637 0.22875 1.00000 0.04431 0.00000 0.00000 H94B 1.46958 0.45894 0.20308 1.00000 0.04431 0.00000 0.00000 C95 1.41210 0.55421 0.13683 1.00000 0.02771 0.02434 0.01924 -0.00216 0.00191 -0.00279 0.02474 0.00496 0.00021 0.00016 0.00014 0.00000 0.00171 0.00164 0.00155 0.00121 0.00129 0.00122 0.00067 H95A 1.40066 0.60321 0.13972 1.00000 0.02969 0.00000 0.00000 H95B 1.35630 0.53308 0.14194 1.00000 0.02969 0.00000 0.00000 C96 1.63851 0.63918 -0.12896 1.00000 0.01658 0.01783 0.01896 -0.00438 -0.00188 0.00072 0.01823 0.00438 0.00018 0.00015 0.00014 0.00000 0.00144 0.00145 0.00146 0.00111 0.00115 0.00106 0.00059 H96 1.63831 0.59008 -0.13223 1.00000 0.02188 0.00000 0.00000 C97 1.69770 0.63528 -0.06911 1.00000 0.01944 0.04697 0.02397 -0.01107 -0.00665 0.00401 0.03060 0.00503 0.00020 0.00019 0.00016 0.00000 0.00164 0.00207 0.00171 0.00146 0.00133 0.00137 0.00075 H97A 1.66884 0.66477 -0.04275 1.00000 0.03673 0.00000 0.00000 H97B 1.70946 0.58576 -0.04034 1.00000 0.03673 0.00000 0.00000 C98 1.78249 0.66285 -0.09687 1.00000 0.02698 0.07701 0.04764 -0.03252 0.00309 -0.01663 0.04663 0.00567 0.00024 0.00024 0.00020 0.00000 0.00200 0.00295 0.00239 0.00214 0.00174 0.00184 0.00100 H98A 1.83358 0.63091 -0.07296 1.00000 0.05596 0.00000 0.00000 H98B 1.78534 0.71080 -0.09267 1.00000 0.05596 0.00000 0.00000 C99 1.78206 0.66516 -0.16956 1.00000 0.02114 0.04042 0.04021 -0.00663 0.00807 -0.00350 0.03517 0.00566 0.00021 0.00019 0.00018 0.00000 0.00173 0.00205 0.00207 0.00157 0.00150 0.00139 0.00081 H99A 1.81639 0.70233 -0.19612 1.00000 0.04220 0.00000 0.00000 H99B 1.80628 0.61886 -0.17492 1.00000 0.04220 0.00000 0.00000 C100 1.68527 0.68247 -0.18952 1.00000 0.02331 0.03648 0.02488 0.00020 0.00641 0.00239 0.03080 0.00568 0.00020 0.00018 0.00016 0.00000 0.00170 0.00191 0.00172 0.00137 0.00136 0.00132 0.00075 H10C 1.67335 0.66798 -0.22907 1.00000 0.03696 0.00000 0.00000 H10D 1.66618 0.73383 -0.19894 1.00000 0.03696 0.00000 0.00000 O1 0.70655 0.82196 0.45249 1.00000 0.01378 0.02479 0.01479 -0.00476 -0.00289 0.00036 0.01822 0.00293 0.00012 0.00010 0.00009 0.00000 0.00099 0.00108 0.00098 0.00079 0.00078 0.00076 0.00041 O2 0.87808 0.81754 0.45958 1.00000 0.01636 0.01619 0.02161 -0.00425 0.00106 -0.00190 0.01836 0.00295 0.00012 0.00010 0.00010 0.00000 0.00101 0.00100 0.00105 0.00079 0.00082 0.00074 0.00042 O3 1.00835 0.83958 0.37791 1.00000 0.01950 0.02243 0.01523 -0.00573 -0.00012 -0.00592 0.01873 0.00289 0.00012 0.00010 0.00009 0.00000 0.00105 0.00106 0.00099 0.00079 0.00081 0.00078 0.00042 O4 0.88636 0.87626 0.28418 1.00000 0.01575 0.02258 0.02435 -0.00368 -0.00277 -0.00006 0.02177 0.00307 0.00012 0.00010 0.00010 0.00000 0.00104 0.00110 0.00112 0.00085 0.00085 0.00078 0.00044 O5 0.72298 0.86669 0.32345 1.00000 0.01845 0.02570 0.01510 -0.00361 0.00054 -0.00367 0.02020 0.00301 0.00013 0.00010 0.00009 0.00000 0.00106 0.00111 0.00101 0.00081 0.00082 0.00079 0.00043 O6 0.65036 0.74932 0.37777 1.00000 0.02172 0.01707 0.02837 -0.00898 -0.00301 -0.00278 0.02182 0.00298 0.00013 0.00010 0.00010 0.00000 0.00110 0.00104 0.00115 0.00085 0.00088 0.00078 0.00044 O7 0.78851 0.79678 0.24278 1.00000 0.03812 0.01694 0.02067 -0.00468 0.00127 -0.00414 0.02537 0.00323 0.00014 0.00010 0.00010 0.00000 0.00131 0.00108 0.00110 0.00083 0.00094 0.00086 0.00047 O8 1.01087 0.77094 0.28899 1.00000 0.02147 0.01768 0.02192 -0.00686 0.00268 -0.00374 0.02005 0.00299 0.00013 0.00010 0.00010 0.00000 0.00108 0.00104 0.00107 0.00081 0.00085 0.00077 0.00043 O9 1.00553 0.71418 0.46743 1.00000 0.02087 0.01304 0.03281 -0.00748 0.00180 -0.00157 0.02214 0.00307 0.00013 0.00010 0.00010 0.00000 0.00109 0.00102 0.00121 0.00085 0.00090 0.00076 0.00045 O10 0.80250 0.70333 0.51857 1.00000 0.02243 0.01247 0.02631 -0.00587 0.00133 -0.00435 0.02019 0.00298 0.00013 0.00010 0.00010 0.00000 0.00109 0.00100 0.00112 0.00081 0.00087 0.00075 0.00043 O11 0.74239 0.63051 0.44616 1.00000 0.03836 0.01927 0.03048 -0.00230 -0.01918 -0.00455 0.03020 0.00315 0.00015 0.00011 0.00011 0.00000 0.00135 0.00113 0.00124 0.00090 0.00103 0.00090 0.00052 O12 0.74861 0.67255 0.31647 1.00000 0.03125 0.02168 0.03806 -0.00810 0.01466 -0.00707 0.03030 0.00356 0.00014 0.00011 0.00011 0.00000 0.00127 0.00116 0.00134 0.00096 0.00104 0.00088 0.00052 O13 0.90595 0.68285 0.27086 1.00000 0.01683 0.03289 0.05325 -0.02467 0.00044 -0.00388 0.03165 0.00326 0.00014 0.00012 0.00012 0.00000 0.00112 0.00128 0.00154 0.00112 0.00103 0.00088 0.00053 O14 1.00813 0.64574 0.37726 1.00000 0.04198 0.02238 0.01840 -0.00250 0.00885 0.00223 0.02895 0.00360 0.00015 0.00011 0.00010 0.00000 0.00138 0.00115 0.00110 0.00086 0.00097 0.00092 0.00051 O15 0.90982 0.60920 0.48147 1.00000 0.02383 0.01576 0.02049 -0.00494 0.00328 -0.00378 0.02003 0.00303 0.00013 0.00010 0.00010 0.00000 0.00111 0.00102 0.00106 0.00080 0.00085 0.00077 0.00043 O16 1.41077 0.86081 -0.18321 1.00000 0.03014 0.02699 0.02113 -0.00446 -0.01225 -0.00111 0.02675 0.00314 0.00014 0.00011 0.00010 0.00000 0.00124 0.00119 0.00112 0.00088 0.00093 0.00089 0.00048 O17 1.42156 0.82796 -0.05365 1.00000 0.02545 0.01991 0.02200 -0.00790 0.00512 -0.00682 0.02179 0.00305 0.00013 0.00010 0.00010 0.00000 0.00114 0.00108 0.00109 0.00084 0.00088 0.00081 0.00044 O18 1.26583 0.80487 -0.00692 1.00000 0.01798 0.02023 0.02796 -0.00988 -0.00301 0.00033 0.02165 0.00302 0.00013 0.00010 0.00010 0.00000 0.00105 0.00106 0.00115 0.00086 0.00087 0.00078 0.00044 O19 1.17171 0.82661 -0.11542 1.00000 0.02980 0.02253 0.01474 -0.00313 0.00108 0.00095 0.02322 0.00322 0.00014 0.00010 0.00010 0.00000 0.00120 0.00111 0.00102 0.00081 0.00087 0.00084 0.00046 O20 1.24959 0.87597 -0.22812 1.00000 0.01871 0.01954 0.02169 -0.00101 0.00283 -0.00184 0.02115 0.00312 0.00013 0.00010 0.00010 0.00000 0.00107 0.00106 0.00108 0.00081 0.00085 0.00077 0.00044 O21 1.37172 0.79374 -0.26787 1.00000 0.02525 0.01465 0.02248 -0.00540 0.00212 -0.00296 0.02079 0.00304 0.00013 0.00010 0.00010 0.00000 0.00113 0.00102 0.00108 0.00080 0.00087 0.00078 0.00044 O22 1.16262 0.76463 -0.20829 1.00000 0.02558 0.02071 0.02478 -0.00810 -0.00271 -0.00151 0.02347 0.00309 0.00013 0.00010 0.00010 0.00000 0.00115 0.00109 0.00113 0.00086 0.00090 0.00082 0.00045 O23 1.18199 0.70301 -0.02295 1.00000 0.02127 0.01598 0.02469 -0.00509 -0.00018 -0.00313 0.02077 0.00301 0.00013 0.00010 0.00010 0.00000 0.00108 0.00103 0.00111 0.00082 0.00086 0.00077 0.00043 O24 1.39269 0.69816 0.01330 1.00000 0.02487 0.01668 0.02415 -0.00725 -0.00126 0.00037 0.02186 0.00307 0.00013 0.00010 0.00010 0.00000 0.00113 0.00104 0.00111 0.00083 0.00088 0.00079 0.00044 O25 1.52510 0.75578 -0.11681 1.00000 0.02025 0.01746 0.02458 -0.00729 -0.00088 -0.00112 0.02062 0.00301 0.00013 0.00010 0.00010 0.00000 0.00106 0.00104 0.00111 0.00083 0.00085 0.00077 0.00043 O26 1.30447 0.67590 -0.20870 1.00000 0.01765 0.02338 0.02854 -0.00618 0.00073 -0.00604 0.02323 0.00309 0.00013 0.00010 0.00010 0.00000 0.00107 0.00111 0.00117 0.00088 0.00088 0.00080 0.00045 O27 1.19067 0.64000 -0.11664 1.00000 0.02591 0.03003 0.01430 -0.00331 -0.00130 -0.01056 0.02351 0.00305 0.00013 0.00011 0.00009 0.00000 0.00116 0.00118 0.00102 0.00084 0.00086 0.00087 0.00046 O28 1.31377 0.60479 -0.02336 1.00000 0.01564 0.02210 0.02183 -0.00595 -0.00143 -0.00080 0.02009 0.00300 0.00012 0.00010 0.00010 0.00000 0.00102 0.00107 0.00107 0.00082 0.00082 0.00077 0.00043 O29 1.47368 0.62914 -0.06351 1.00000 0.02069 0.02081 0.01773 -0.00360 0.00186 -0.00118 0.02033 0.00306 0.00013 0.00010 0.00009 0.00000 0.00108 0.00108 0.00104 0.00081 0.00083 0.00079 0.00043 O30 1.47253 0.68321 -0.19256 1.00000 0.01722 0.02939 0.01619 -0.00774 -0.00356 0.00019 0.02093 0.00300 0.00013 0.00010 0.00009 0.00000 0.00105 0.00115 0.00102 0.00084 0.00082 0.00081 0.00043 Si1 0.66129 0.82779 0.38213 1.00000 0.01396 0.01544 0.01448 -0.00394 -0.00144 -0.00161 0.01473 0.00115 0.00005 0.00004 0.00004 0.00000 0.00038 0.00038 0.00038 0.00029 0.00030 0.00028 0.00016 Si2 0.79286 0.78873 0.49976 1.00000 0.01430 0.01296 0.01393 -0.00418 -0.00158 -0.00182 0.01365 0.00113 0.00005 0.00004 0.00004 0.00000 0.00038 0.00037 0.00037 0.00028 0.00029 0.00027 0.00016 Si3 0.98267 0.79904 0.45286 1.00000 0.01420 0.01259 0.01646 -0.00447 0.00012 -0.00186 0.01435 0.00115 0.00005 0.00004 0.00004 0.00000 0.00038 0.00037 0.00038 0.00029 0.00030 0.00027 0.00016 Si4 0.98865 0.84757 0.30126 1.00000 0.01423 0.01385 0.01432 -0.00210 0.00030 -0.00174 0.01458 0.00117 0.00005 0.00004 0.00004 0.00000 0.00038 0.00038 0.00037 0.00028 0.00030 0.00027 0.00016 Si5 0.78811 0.86937 0.26238 1.00000 0.01610 0.01567 0.01437 -0.00257 -0.00066 -0.00106 0.01585 0.00119 0.00005 0.00004 0.00004 0.00000 0.00039 0.00039 0.00038 0.00029 0.00030 0.00028 0.00016 Si6 0.68659 0.66941 0.37869 1.00000 0.01795 0.01480 0.01892 -0.00479 -0.00333 -0.00362 0.01710 0.00117 0.00005 0.00004 0.00004 0.00000 0.00040 0.00039 0.00040 0.00030 0.00032 0.00029 0.00017 Si7 0.81127 0.62738 0.50418 1.00000 0.01826 0.01204 0.01757 -0.00256 -0.00314 -0.00280 0.01624 0.00117 0.00005 0.00004 0.00004 0.00000 0.00040 0.00038 0.00039 0.00029 0.00031 0.00028 0.00016 Si8 1.00211 0.63801 0.45541 1.00000 0.02125 0.01201 0.01878 -0.00353 0.00466 -0.00102 0.01769 0.00125 0.00005 0.00004 0.00004 0.00000 0.00042 0.00038 0.00040 0.00030 0.00032 0.00029 0.00017 Si9 1.00061 0.68854 0.29982 1.00000 0.01897 0.01492 0.01781 -0.00495 0.00351 -0.00082 0.01734 0.00124 0.00005 0.00004 0.00004 0.00000 0.00041 0.00039 0.00040 0.00030 0.00032 0.00029 0.00017 Si10 0.80413 0.71185 0.25480 1.00000 0.02364 0.01657 0.01502 -0.00622 -0.00111 -0.00261 0.01805 0.00121 0.00005 0.00004 0.00004 0.00000 0.00043 0.00040 0.00039 0.00030 0.00032 0.00030 0.00017 Si11 1.35132 0.86617 -0.24726 1.00000 0.01520 0.01443 0.01505 -0.00284 -0.00225 -0.00124 0.01525 0.00116 0.00005 0.00004 0.00004 0.00000 0.00039 0.00038 0.00038 0.00029 0.00030 0.00028 0.00016 Si12 1.16501 0.83979 -0.19399 1.00000 0.01587 0.01627 0.01473 -0.00222 0.00027 0.00065 0.01636 0.00122 0.00005 0.00004 0.00004 0.00000 0.00039 0.00039 0.00038 0.00029 0.00030 0.00028 0.00016 Si13 1.17741 0.78777 -0.03687 1.00000 0.01548 0.01507 0.01524 -0.00332 -0.00004 0.00001 0.01567 0.00120 0.00005 0.00004 0.00004 0.00000 0.00039 0.00039 0.00038 0.00029 0.00030 0.00028 0.00016 Si14 1.36954 0.78130 0.00721 1.00000 0.01756 0.01598 0.01485 -0.00510 -0.00348 -0.00016 0.01613 0.00116 0.00005 0.00004 0.00004 0.00000 0.00040 0.00039 0.00038 0.00029 0.00031 0.00029 0.00016 Si15 1.47663 0.83364 -0.12010 1.00000 0.01595 0.01573 0.01543 -0.00457 -0.00313 -0.00230 0.01565 0.00115 0.00005 0.00004 0.00004 0.00000 0.00039 0.00039 0.00038 0.00029 0.00030 0.00028 0.00016 Si16 1.39050 0.70807 -0.24460 1.00000 0.01496 0.01539 0.01457 -0.00466 -0.00170 -0.00141 0.01494 0.00115 0.00005 0.00004 0.00004 0.00000 0.00039 0.00039 0.00038 0.00029 0.00030 0.00028 0.00016 Si17 1.20135 0.68182 -0.19370 1.00000 0.01626 0.01899 0.01504 -0.00434 -0.00067 -0.00479 0.01668 0.00117 0.00005 0.00004 0.00004 0.00000 0.00040 0.00040 0.00039 0.00030 0.00031 0.00029 0.00017 Si18 1.21036 0.62912 -0.03955 1.00000 0.01573 0.01531 0.01437 -0.00254 -0.00009 -0.00298 0.01545 0.00117 0.00005 0.00004 0.00004 0.00000 0.00039 0.00039 0.00038 0.00029 0.00030 0.00028 0.00016 Si19 1.40736 0.62316 -0.00249 1.00000 0.01650 0.01442 0.01503 -0.00258 -0.00062 0.00039 0.01588 0.00119 0.00005 0.00004 0.00004 0.00000 0.00039 0.00039 0.00038 0.00029 0.00031 0.00028 0.00016 Si20 1.52380 0.67746 -0.12497 1.00000 0.01375 0.01603 0.01452 -0.00413 -0.00115 0.00052 0.01503 0.00117 0.00005 0.00004 0.00004 0.00000 0.00038 0.00038 0.00038 0.00029 0.00030 0.00028 0.00016 Final Structure Factor Calculation for 02SRC071 in P-1 Total number of l.s. parameters = 1381 Maximum vector length = 511 Memory required = 21654 / 22995 wR2 = 0.1523 before cycle 11 for 27468 data and 0 / 1381 parameters GooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0674 * P )^2 + 6.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0556 for 18374 Fo > 4sig(Fo) and 0.0967 for all 27468 data wR2 = 0.1523, GooF = S = 1.014, Restrained GooF = 1.014 for all data Occupancy sum of asymmetric unit = 150.00 for non-hydrogen and 180.00 for hydrogen atoms Principal mean square atomic displacements U 0.0216 0.0188 0.0130 C1 0.0374 0.0212 0.0176 C2 0.0633 0.0345 0.0226 C3 0.0827 0.0389 0.0193 C4 0.0395 0.0286 0.0147 C5 0.0227 0.0202 0.0135 C6 0.0668 0.0280 0.0209 C7 0.0446 0.0337 0.0200 C8 0.0433 0.0277 0.0167 C9 0.0384 0.0272 0.0185 C10 0.0235 0.0189 0.0152 C11 0.0394 0.0228 0.0161 C12 0.0613 0.0317 0.0212 C13 0.0454 0.0328 0.0183 C14 0.0385 0.0218 0.0150 C15 0.0266 0.0188 0.0158 C16 0.0521 0.0208 0.0176 C17 0.0730 0.0293 0.0206 C18 0.1210 0.0310 0.0270 C19 0.0452 0.0240 0.0190 C20 0.0238 0.0186 0.0168 C21 0.0463 0.0231 0.0163 C22 0.0906 0.0358 0.0191 C23 0.1375 0.0369 0.0219 C24 0.0569 0.0235 0.0180 C25 0.0326 0.0242 0.0142 C26 0.0882 0.0445 0.0180 C27 0.1625 0.0975 0.0249 C28 0.1991 0.0789 0.0226 C29 0.0680 0.0373 0.0207 C30 0.0271 0.0165 0.0129 C31 0.0477 0.0222 0.0179 C32 0.0445 0.0384 0.0237 C33 0.0423 0.0291 0.0200 C34 0.0399 0.0211 0.0188 C35 0.0295 0.0225 0.0114 C36 0.0514 0.0281 0.0254 C37 0.0717 0.0348 0.0273 C38 0.0583 0.0260 0.0243 C39 0.0442 0.0268 0.0183 C40 0.0272 0.0190 0.0159 C41 0.0478 0.0246 0.0158 C42 0.0483 0.0281 0.0212 C43 0.0341 0.0288 0.0227 C44 0.0362 0.0224 0.0159 C45 0.0930 0.0400 0.0178 C46 0.1642 0.1104 0.0319 C47 0.3127 0.0965 0.0224 C48 may be split into 0.7876 0.6971 0.0646 and 0.7584 0.6955 0.0703 0.1207 0.0299 0.0198 C49 0.1121 0.0433 0.0262 C50 0.0211 0.0182 0.0138 C51 0.0366 0.0224 0.0176 C52 0.1423 0.0446 0.0222 C53 0.0622 0.0336 0.0224 C54_a 0.0448 0.0247 0.0132 C54'_b 0.0526 0.0254 0.0166 C55 0.0372 0.0261 0.0161 C56 0.0719 0.0328 0.0167 C57 0.1226 0.0581 0.0238 C58 0.0833 0.0664 0.0287 C59_a 0.0568 0.0364 0.0146 C59'_b 0.0995 0.0365 0.0142 C60 0.0279 0.0193 0.0170 C61 0.0428 0.0321 0.0194 C62 0.0595 0.0436 0.0210 C63 0.0557 0.0373 0.0080 C64_a 0.0498 0.0435 0.0201 C64'_b 0.0584 0.0275 0.0204 C65 0.0383 0.0296 0.0184 C66 0.0755 0.0418 0.0204 C67 0.3015 0.0352 0.0185 C68 may be split into 1.5314 0.8184 0.1414 and 1.5080 0.8080 0.1579 0.0754 0.0395 0.0154 C69 0.0474 0.0317 0.0162 C70 0.0254 0.0203 0.0170 C71 0.0612 0.0371 0.0197 C72 0.2149 0.0715 0.0241 C73 may be split into 1.7048 0.9207 -0.1600 and 1.7145 0.9017 -0.1518 0.0879 0.0678 0.0202 C74 0.0996 0.0367 0.0188 C75 0.0273 0.0206 0.0165 C76 0.0402 0.0248 0.0199 C77 0.0516 0.0285 0.0192 C78 0.0525 0.0336 0.0192 C79 0.0432 0.0267 0.0153 C80 0.0290 0.0209 0.0156 C81 0.0489 0.0246 0.0217 C82 0.0484 0.0337 0.0254 C83 0.0723 0.0271 0.0150 C84 0.0784 0.0283 0.0176 C85 0.0222 0.0195 0.0153 C86 0.0355 0.0214 0.0149 C87 0.0404 0.0295 0.0213 C88 0.0394 0.0308 0.0153 C89 0.0333 0.0239 0.0158 C90 0.0207 0.0192 0.0158 C91 0.0399 0.0244 0.0175 C92 0.1075 0.0386 0.0166 C93 0.0479 0.0422 0.0208 C94 0.0298 0.0269 0.0175 C95 0.0205 0.0200 0.0141 C96 0.0503 0.0272 0.0143 C97 0.0803 0.0374 0.0222 C98 0.0501 0.0370 0.0184 C99 0.0506 0.0238 0.0180 C100 0.0262 0.0174 0.0111 O1 0.0227 0.0163 0.0161 O2 0.0246 0.0171 0.0144 O3 0.0283 0.0226 0.0144 O4 0.0274 0.0182 0.0150 O5 0.0300 0.0207 0.0148 O6 0.0381 0.0213 0.0167 O7 0.0239 0.0195 0.0168 O8 0.0332 0.0209 0.0123 O9 0.0267 0.0226 0.0113 O10 0.0570 0.0191 0.0145 O11 0.0493 0.0234 0.0182 O12 0.0561 0.0226 0.0162 O13 0.0495 0.0218 0.0156 O14 0.0254 0.0194 0.0153 O15 0.0397 0.0282 0.0123 O16 0.0291 0.0191 0.0172 O17 0.0297 0.0187 0.0165 O18 0.0329 0.0222 0.0145 O19 0.0290 0.0186 0.0159 O20 0.0260 0.0219 0.0144 O21 0.0287 0.0220 0.0196 O22 0.0255 0.0212 0.0157 O23 0.0270 0.0230 0.0155 O24 0.0251 0.0201 0.0167 O25 0.0297 0.0245 0.0154 O26 0.0370 0.0195 0.0141 O27 0.0228 0.0223 0.0151 O28 0.0245 0.0196 0.0169 O29 0.0305 0.0197 0.0126 O30 0.0164 0.0154 0.0124 Si1 0.0161 0.0131 0.0117 Si2 0.0165 0.0142 0.0123 Si3 0.0171 0.0142 0.0124 Si4 0.0178 0.0166 0.0131 Si5 0.0229 0.0160 0.0124 Si6 0.0225 0.0145 0.0117 Si7 0.0255 0.0156 0.0120 Si8 0.0223 0.0159 0.0138 Si9 0.0239 0.0172 0.0130 Si10 0.0183 0.0152 0.0123 Si11 0.0207 0.0154 0.0130 Si12 0.0179 0.0157 0.0134 Si13 0.0208 0.0155 0.0121 Si14 0.0195 0.0157 0.0118 Si15 0.0169 0.0153 0.0126 Si16 0.0211 0.0154 0.0135 Si17 0.0181 0.0150 0.0132 Si18 0.0186 0.0166 0.0125 Si19 0.0178 0.0152 0.0122 Si20 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.010 0.020 0.030 0.042 0.055 0.069 0.088 0.115 0.162 1.000 Number in group 2836. 2768. 2657. 2866. 2808. 2566. 2752. 2713. 2753. 2749. GooF 0.874 0.942 1.013 1.044 1.048 1.082 1.056 1.056 1.036 0.977 K 0.694 0.908 0.960 0.962 0.992 0.992 0.999 1.001 1.015 1.027 Resolution(A) 0.77 0.80 0.83 0.87 0.92 0.98 1.05 1.16 1.32 1.66 inf Number in group 2787. 2802. 2690. 2723. 2782. 2704. 2729. 2768. 2718. 2765. GooF 0.914 0.873 0.899 0.897 0.898 0.930 0.943 1.010 1.122 1.491 K 1.034 1.044 1.006 1.007 1.026 1.021 1.017 1.016 1.030 1.007 R1 0.220 0.179 0.161 0.136 0.100 0.090 0.067 0.052 0.051 0.055 Recommended weighting scheme: WGHT 0.0659 6.4722 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)/su Fc/Fc(max) Resolution(A) -5 -1 6 255.33 2.37 6.44 0.004 2.24 -6 -1 5 1108.17 523.81 6.42 0.060 2.15 6 1 5 1696.40 3122.29 6.39 0.147 2.18 5 1 6 1134.88 2220.45 6.35 0.124 2.30 -3 2 0 238.00 728.05 6.22 0.071 4.27 -1 0 8 499.22 151.42 6.01 0.032 2.51 5 -4 4 558.64 1157.26 5.82 0.089 2.06 4 -6 1 606.83 252.44 5.75 0.042 2.22 7 2 0 1028.29 1911.52 5.69 0.115 2.18 4 9 3 783.20 388.74 5.47 0.052 2.01 -4 4 7 2200.43 1340.12 5.33 0.096 2.24 3 8 6 1733.61 1024.59 5.22 0.084 2.16 4 -1 1 1335.79 2188.40 5.03 0.123 3.55 -4 8 3 259.03 594.22 5.02 0.064 1.97 3 0 9 4008.13 2692.90 4.93 0.136 2.04 3 1 8 2007.14 1296.51 4.75 0.095 2.32 0 -6 3 929.60 1546.68 4.70 0.103 2.57 -2 -6 5 2098.45 3184.11 4.65 0.148 2.16 -2 -4 8 563.45 288.27 4.64 0.045 1.97 6 1 1 290.86 97.09 4.63 0.026 2.55 -4 -2 10 1245.93 1978.83 4.59 0.117 1.71 2 5 0 222.19 533.95 4.59 0.061 3.55 -3 3 2 228.82 514.97 4.50 0.060 3.76 -4 -6 3 3859.29 5566.32 4.43 0.196 2.25 0 -5 2 2058.95 1355.00 4.35 0.097 3.24 -1 -5 6 1312.63 837.54 4.32 0.076 2.21 -2 5 3 175.78 423.47 4.31 0.054 3.27 1 0 8 367.24 702.18 4.31 0.070 2.49 7 5 1 601.55 279.17 4.28 0.044 2.01 5 5 6 2045.61 1326.19 4.23 0.096 2.22 -4 -5 3 1308.89 826.38 4.23 0.075 2.46 -6 3 1 2005.66 1366.71 4.22 0.097 2.29 -4 -7 3 39.06 212.81 4.19 0.038 2.06 -2 4 9 4258.92 3045.67 4.18 0.145 2.19 -2 -20 7 -50.92 618.67 4.15 0.065 0.83 -2 -5 7 192.27 438.97 4.14 0.055 2.00 -6 -5 7 438.43 217.19 4.10 0.039 1.65 4 -2 3 127.80 334.08 4.07 0.048 2.89 -5 5 0 1628.25 1098.68 4.04 0.087 2.25 -5 4 8 2660.11 3773.02 4.03 0.161 1.93 7 -6 1 128.76 342.53 3.99 0.049 1.67 3 8 4 340.42 145.33 3.99 0.032 2.30 0 -4 7 681.30 395.75 3.95 0.052 2.19 -6 3 2 1216.69 801.12 3.95 0.074 2.27 0 8 4 1928.09 2769.06 3.94 0.138 2.43 3 9 0 4192.56 2896.68 3.91 0.141 2.03 2 9 0 383.11 696.15 3.90 0.069 2.09 -3 1 2 399.38 697.41 3.87 0.069 4.49 -6 4 5 883.63 1351.82 3.87 0.097 2.02 2 5 8 9366.71 7058.54 3.86 0.221 2.39 Bond lengths and angles C1 - Distance Angles C2 1.5304 (0.0040) C5 1.5481 (0.0040) 103.38 (0.23) Si1 1.8429 (0.0028) 114.72 (0.20) 115.38 (0.20) H1 1.0000 107.64 107.64 107.64 C1 - C2 C5 Si1 C2 - Distance Angles C3 1.5213 (0.0044) C1 1.5304 (0.0040) 103.89 (0.25) H2A 0.9900 110.98 110.98 H2B 0.9900 110.98 110.98 108.98 C2 - C3 C1 H2A C3 - Distance Angles C4 1.5100 (0.0052) C2 1.5213 (0.0044) 104.58 (0.28) H3A 0.9900 110.84 110.84 H3B 0.9900 110.84 110.84 108.89 C3 - C4 C2 H3A C4 - Distance Angles C3 1.5100 (0.0052) C5 1.5369 (0.0046) 107.07 (0.28) H4A 0.9900 110.30 110.30 H4B 0.9900 110.30 110.30 108.55 C4 - C3 C5 H4A C5 - Distance Angles C4 1.5369 (0.0046) C1 1.5481 (0.0040) 105.83 (0.26) H5A 0.9900 110.57 110.57 H5B 0.9900 110.57 110.57 108.72 C5 - C4 C1 H5A C6 - Distance Angles C7 1.5321 (0.0042) C10 1.5324 (0.0041) 103.85 (0.25) Si2 1.8365 (0.0029) 115.10 (0.21) 116.40 (0.20) H6 1.0000 106.97 106.97 106.97 C6 - C7 C10 Si2 C7 - Distance Angles C8 1.5289 (0.0046) C6 1.5321 (0.0042) 107.00 (0.26) H7A 0.9900 110.32 110.32 H7B 0.9900 110.32 110.32 108.56 C7 - C8 C6 H7A C8 - Distance Angles C7 1.5289 (0.0046) C9 1.5315 (0.0047) 105.82 (0.25) H8A 0.9900 110.57 110.57 H8B 0.9900 110.57 110.57 108.72 C8 - C7 C9 H8A C9 - Distance Angles C10 1.5276 (0.0044) C8 1.5315 (0.0047) 103.78 (0.26) H9A 0.9900 111.00 111.00 H9B 0.9900 111.00 111.00 109.00 C9 - C10 C8 H9A C10 - Distance Angles C9 1.5276 (0.0044) C6 1.5324 (0.0041) 103.08 (0.25) H10A 0.9900 111.15 111.15 H10B 0.9900 111.15 111.15 109.09 C10 - C9 C6 H10A C11 - Distance Angles C15 1.5438 (0.0040) C12 1.5558 (0.0039) 104.33 (0.23) Si3 1.8380 (0.0029) 113.76 (0.20) 114.44 (0.20) H11 1.0000 108.00 108.00 108.00 C11 - C15 C12 Si3 C12 - Distance Angles C13 1.5375 (0.0044) C11 1.5558 (0.0039) 106.11 (0.24) H12A 0.9900 110.51 110.51 H12B 0.9900 110.51 110.51 108.68 C12 - C13 C11 H12A C13 - Distance Angles C14 1.5106 (0.0046) C12 1.5375 (0.0044) 106.19 (0.26) H13A 0.9900 110.49 110.49 H13B 0.9900 110.49 110.49 108.67 C13 - C14 C12 H13A C14 - Distance Angles C13 1.5106 (0.0046) C15 1.5290 (0.0043) 103.82 (0.26) H14A 0.9900 110.99 110.99 H14B 0.9900 110.99 111.00 108.99 C14 - C13 C15 H14A C15 - Distance Angles C14 1.5290 (0.0043) C11 1.5438 (0.0040) 103.18 (0.24) H15A 0.9900 111.13 111.13 H15B 0.9900 111.13 111.13 109.08 C15 - C14 C11 H15A C16 - Distance Angles C17 1.5401 (0.0042) C20 1.5579 (0.0041) 104.28 (0.24) Si4 1.8436 (0.0029) 115.40 (0.21) 113.34 (0.20) H16 1.0000 107.83 107.83 107.83 C16 - C17 C20 Si4 C17 - Distance Angles C18 1.5210 (0.0045) C16 1.5401 (0.0042) 104.97 (0.26) H17A 0.9900 110.75 110.75 H17B 0.9900 110.75 110.75 108.84 C17 - C18 C16 H17A C18 - Distance Angles C19 1.5068 (0.0052) C17 1.5210 (0.0045) 103.85 (0.29) H18A 0.9900 110.99 110.99 H18B 0.9900 110.99 110.99 108.99 C18 - C19 C17 H18A C19 - Distance Angles C18 1.5068 (0.0052) C20 1.5184 (0.0049) 106.34 (0.31) H19A 0.9900 110.46 110.46 H19B 0.9900 110.46 110.46 108.65 C19 - C18 C20 H19A C20 - Distance Angles C19 1.5184 (0.0049) C16 1.5579 (0.0041) 106.80 (0.27) H20A 0.9900 110.36 110.36 H20B 0.9900 110.36 110.36 108.59 C20 - C19 C16 H20A C21 - Distance Angles C25 1.5454 (0.0043) C22 1.5469 (0.0041) 105.08 (0.24) Si5 1.8410 (0.0029) 114.37 (0.20) 114.94 (0.20) H21 1.0000 107.34 107.34 107.34 C21 - C25 C22 Si5 C22 - Distance Angles C23 1.5358 (0.0046) C21 1.5469 (0.0041) 105.57 (0.26) H22A 0.9900 110.63 110.63 H22B 0.9900 110.63 110.62 108.75 C22 - C23 C21 H22A C23 - Distance Angles C24 1.4583 (0.0056) C22 1.5358 (0.0046) 107.80 (0.30) H23A 0.9900 110.15 110.15 H23B 0.9900 110.15 110.15 108.46 C23 - C24 C22 H23A C24 - Distance Angles C23 1.4583 (0.0056) C25 1.5183 (0.0048) 106.47 (0.32) H24A 0.9900 110.43 110.43 H24B 0.9900 110.43 110.43 108.63 C24 - C23 C25 H24A C25 - Distance Angles C24 1.5183 (0.0048) C21 1.5454 (0.0042) 103.63 (0.27) H25A 0.9900 111.03 111.03 H25B 0.9900 111.03 111.03 109.02 C25 - C24 C21 H25A C26 - Distance Angles C27 1.5314 (0.0046) C30 1.5334 (0.0046) 103.69 (0.29) Si6 1.8463 (0.0030) 114.85 (0.23) 115.16 (0.22) H26 1.0000 107.57 107.57 107.57 C26 - C27 C30 Si6 C27 - Distance Angles C28 1.5136 (0.0063) C26 1.5314 (0.0046) 105.12 (0.35) H27A 0.9900 110.72 110.72 H27B 0.9900 110.72 110.72 108.82 C27 - C28 C26 H27A C28 - Distance Angles C29 1.4456 (0.0076) C27 1.5136 (0.0063) 109.35 (0.40) H28A 0.9900 109.81 109.81 H28B 0.9900 109.81 109.81 108.25 C28 - C29 C27 H28A C29 - Distance Angles C28 1.4456 (0.0076) C30 1.5087 (0.0059) 107.63 (0.40) H29A 0.9900 110.18 110.18 H29B 0.9900 110.18 110.18 108.48 C29 - C28 C30 H29A C30 - Distance Angles C29 1.5087 (0.0059) C26 1.5334 (0.0046) 105.08 (0.34) H30A 0.9900 110.73 110.73 H30B 0.9900 110.73 110.73 108.82 C30 - C29 C26 H30A C31 - Distance Angles C35 1.5387 (0.0040) C32 1.5554 (0.0042) 104.31 (0.25) Si7 1.8420 (0.0028) 113.06 (0.19) 113.99 (0.19) H31 1.0000 108.42 108.42 108.42 C31 - C35 C32 Si7 C32 - Distance Angles C33 1.5274 (0.0046) C31 1.5554 (0.0042) 106.60 (0.25) H32A 0.9900 110.41 110.41 H32B 0.9900 110.41 110.41 108.62 C32 - C33 C31 H32A C33 - Distance Angles C34 1.5252 (0.0048) C32 1.5274 (0.0046) 105.55 (0.27) H33A 0.9900 110.63 110.63 H33B 0.9900 110.63 110.63 108.76 C33 - C34 C32 H33A C34 - Distance Angles C35 1.5187 (0.0044) C33 1.5252 (0.0048) 103.42 (0.26) H34A 0.9900 111.08 111.08 H34B 0.9900 111.08 111.08 109.04 C34 - C35 C33 H34A C35 - Distance Angles C34 1.5187 (0.0044) C31 1.5387 (0.0040) 103.89 (0.24) H35A 0.9900 110.98 110.98 H35B 0.9900 110.98 110.98 108.98 C35 - C34 C31 H35A C36 - Distance Angles C37 1.5443 (0.0043) C40 1.5469 (0.0043) 102.48 (0.26) Si8 1.8378 (0.0029) 115.04 (0.21) 114.80 (0.20) H36 1.0000 108.04 108.04 108.04 C36 - C37 C40 Si8 C37 - Distance Angles C38 1.5425 (0.0050) C36 1.5443 (0.0043) 105.64 (0.27) H37A 0.9900 110.61 110.61 H37B 0.9900 110.61 110.61 108.75 C37 - C38 C36 H37A C38 - Distance Angles C39 1.5293 (0.0054) C37 1.5425 (0.0050) 107.09 (0.29) H38A 0.9900 110.30 110.30 H38B 0.9900 110.30 110.30 108.55 C38 - C39 C37 H38A C39 - Distance Angles C38 1.5293 (0.0054) C40 1.5424 (0.0046) 105.62 (0.27) H39A 0.9900 110.62 110.62 H39B 0.9900 110.62 110.62 108.75 C39 - C38 C40 H39A C40 - Distance Angles C39 1.5424 (0.0046) C36 1.5469 (0.0043) 104.22 (0.26) H40A 0.9900 110.91 110.91 H40B 0.9900 110.91 110.91 108.94 C40 - C39 C36 H40A C41 - Distance Angles C42 1.5503 (0.0043) C45 1.5614 (0.0040) 103.82 (0.24) Si9 1.8373 (0.0029) 114.00 (0.21) 113.85 (0.20) H41 1.0000 108.30 108.30 108.30 C41 - C42 C45 Si9 C42 - Distance Angles C43 1.5211 (0.0044) C41 1.5503 (0.0043) 104.08 (0.26) H42A 0.9900 110.94 110.94 H42B 0.9900 110.94 110.94 108.96 C42 - C43 C41 H42A C43 - Distance Angles C44 1.5192 (0.0044) C42 1.5211 (0.0044) 103.53 (0.25) H43A 0.9900 111.05 111.05 H43B 0.9900 111.05 111.05 109.03 C43 - C44 C42 H43A C44 - Distance Angles C43 1.5192 (0.0044) C45 1.5353 (0.0043) 105.16 (0.25) H44A 0.9900 110.71 110.71 H44B 0.9900 110.71 110.71 108.81 C44 - C43 C45 H44A C45 - Distance Angles C44 1.5353 (0.0043) C41 1.5614 (0.0040) 106.85 (0.24) H45A 0.9900 110.35 110.35 H45B 0.9900 110.35 110.35 108.58 C45 - C44 C41 H45A C46 - Distance Angles C47 1.4484 (0.0070) C50 1.5097 (0.0051) 101.83 (0.42) Si10 1.8391 (0.0036) 118.02 (0.36) 117.45 (0.28) H46 1.0000 106.19 106.18 106.18 C46 - C47 C50 Si10 C47 - Distance Angles C46 1.4484 (0.0070) C48 1.5150 (0.0072) 106.73 (0.54) H47A 0.9900 110.38 110.38 H47B 0.9900 110.37 110.38 108.60 C47 - C46 C48 H47A C48 - Distance Angles C49 1.4210 (0.0079) C47 1.5150 (0.0072) 105.70 (0.49) H48A 0.9900 110.60 110.60 H48B 0.9900 110.60 110.60 108.74 C48 - C49 C47 H48A C49 - Distance Angles C48 1.4210 (0.0079) C50 1.5609 (0.0059) 107.34 (0.36) H49A 0.9900 110.24 110.25 H49B 0.9900 110.25 110.25 108.52 C49 - C48 C50 H49A C50 - Distance Angles C46 1.5097 (0.0051) C49 1.5609 (0.0059) 102.07 (0.35) H50A 0.9900 111.35 111.35 H50B 0.9900 111.35 111.35 109.23 C50 - C46 C49 H50A C51 - Distance Angles C55 1.5476 (0.0041) C52 1.5567 (0.0040) 105.25 (0.24) Si11 1.8383 (0.0027) 113.91 (0.20) 110.75 (0.19) H51 1.0000 108.93 108.93 108.93 C51 - C55 C52 Si11 C52 - Distance Angles C53 1.5136 (0.0052) C51 1.5567 (0.0040) 105.35 (0.28) H52A 0.9900 110.67 110.67 H52B 0.9900 110.67 110.67 108.78 C52 - C53 C51 H52A C53 - Distance Angles C54_a 1.2496 (0.0125) C52 1.5136 (0.0052) 112.25 (0.64) C54'_b 1.5216 (0.0095) 32.26 (1.07) 107.17 (0.36) H53A_a 0.9900 109.15 109.15 81.94 H53B_a 0.9900 109.15 109.15 136.19 107.87 C53 - C54_a C52 C54'_b H53A_a C54_a - Distance Angles C53 1.2496 (0.0125) C55 1.6031 (0.0133) 111.45 (0.93) H54A_a 0.9900 109.34 109.34 H54B_a 0.9900 109.34 109.34 107.98 C54_a - C53 C55 H54A_a C54'_b - Distance Angles C55 1.4872 (0.0062) C53 1.5216 (0.0096) 103.68 (0.47) H54C_b 0.9900 111.02 111.02 H54D_b 0.9900 111.02 111.02 109.01 C54'_b - C55 C53 H54C_b C55 - Distance Angles C54'_b 1.4872 (0.0062) C51 1.5476 (0.0041) 107.29 (0.31) C54_a 1.6031 (0.0133) 30.20 (0.69) 101.34 (0.51) H55A_a 0.9900 82.08 111.50 111.50 H55B_a 0.9900 130.94 111.50 111.50 109.33 C55 - C54'_b C51 C54_a H55A_a C56 - Distance Angles C60 1.5430 (0.0047) C57 1.5449 (0.0045) 104.41 (0.28) Si12 1.8406 (0.0030) 114.22 (0.23) 113.62 (0.22) H56 1.0000 108.10 108.10 108.10 C56 - C60 C57 Si12 C57 - Distance Angles C58 1.5129 (0.0055) C56 1.5449 (0.0045) 106.11 (0.30) H57A 0.9900 110.51 110.51 H57B 0.9900 110.51 110.51 108.68 C57 - C58 C56 H57A C58 - Distance Angles C59'_b 1.4425 (0.0143) C59_a 1.5093 (0.0173) 26.70 (0.50) C57 1.5129 (0.0055) 111.30 (0.50) 102.06 (0.74) H58A_a 0.9900 84.76 111.36 111.36 H58B_a 0.9900 125.41 111.36 111.36 109.23 C58 - C59'_b C59_a C57 H58A_a C59_a - Distance Angles C60 1.4106 (0.0127) C58 1.5093 (0.0173) 109.58 (0.85) H59A_a 0.9900 109.75 109.75 H59B_a 0.9900 109.75 109.75 108.22 C59_a - C60 C58 H59A_a C59'_b - Distance Angles C58 1.4425 (0.0143) C60 1.5415 (0.0108) 106.16 (0.72) H59C_b 0.9900 110.50 110.50 H59D_b 0.9900 110.50 110.50 108.68 C59'_b - C58 C60 H59C_b C60 - Distance Angles C59_a 1.4106 (0.0127) C59'_b 1.5415 (0.0108) 26.34 (0.61) C56 1.5430 (0.0047) 107.12 (0.62) 106.46 (0.54) H60A_a 0.9900 110.29 131.38 110.29 H60B_a 0.9900 110.29 86.64 110.29 108.55 C60 - C59_a C59'_b C56 H60A_a C61 - Distance Angles C62 1.5367 (0.0041) C65 1.5419 (0.0044) 103.21 (0.25) Si13 1.8438 (0.0029) 115.51 (0.21) 115.84 (0.22) H61 1.0000 107.25 107.25 107.25 C61 - C62 C65 Si13 C62 - Distance Angles C63 1.5258 (0.0047) C61 1.5367 (0.0041) 104.53 (0.26) H62A 0.9900 110.85 110.85 H62B 0.9900 110.85 110.85 108.89 C62 - C63 C61 H62A C63 - Distance Angles C64'_b 1.5068 (0.0075) C62 1.5258 (0.0047) 102.22 (0.34) C64_a 1.5347 (0.0115) 34.61 (0.46) 108.68 (0.41) H63A_a 0.9900 81.29 109.95 109.95 H63B_a 0.9900 139.94 109.95 109.95 108.34 C63 - C64'_b C62 C64_a H63A_a C64_a - Distance Angles C63 1.5347 (0.0115) C65 1.5937 (0.0107) 101.99 (0.66) H64A_a 0.9900 111.37 111.37 H64B_a 0.9900 111.37 111.37 109.24 C64_a - C63 C65 H64A_a C64'_b - Distance Angles C63 1.5068 (0.0075) C65 1.5537 (0.0065) 105.19 (0.44) H64C_b 0.9900 110.71 110.71 H64D_b 0.9900 110.71 110.71 108.81 C64'_b - C63 C65 H64C_b C65 - Distance Angles C61 1.5419 (0.0044) C64'_b 1.5537 (0.0065) 106.74 (0.32) C64_a 1.5937 (0.0107) 100.56 (0.48) 33.40 (0.43) H65A_a 0.9900 111.66 133.01 111.66 H65B_a 0.9900 111.66 79.17 111.66 109.44 C65 - C61 C64'_b C64_a H65A_a C66 - Distance Angles C67 1.5366 (0.0048) C70 1.5462 (0.0043) 104.36 (0.27) Si14 1.8394 (0.0032) 114.79 (0.25) 115.05 (0.22) H66 1.0000 107.40 107.40 107.40 C66 - C67 C70 Si14 C67 - Distance Angles C68 1.5163 (0.0056) C66 1.5366 (0.0048) 105.30 (0.35) H67A 0.9900 110.68 110.68 H67B 0.9900 110.68 110.68 108.79 C67 - C68 C66 H67A C68 - Distance Angles C69 1.4818 (0.0067) C67 1.5163 (0.0056) 109.40 (0.37) H68A 0.9900 109.79 109.79 H68B 0.9900 109.80 109.80 108.24 C68 - C69 C67 H68A C69 - Distance Angles C68 1.4818 (0.0067) C70 1.5285 (0.0046) 105.81 (0.31) H69A 0.9900 110.57 110.57 H69B 0.9900 110.58 110.57 108.72 C69 - C68 C70 H69A C70 - Distance Angles C69 1.5285 (0.0046) C66 1.5462 (0.0043) 103.78 (0.28) H70A 0.9900 111.00 111.00 H70B 0.9900 111.00 111.00 109.00 C70 - C69 C66 H70A C71 - Distance Angles C75 1.5287 (0.0045) C72 1.5505 (0.0044) 103.72 (0.28) Si15 1.8388 (0.0029) 115.29 (0.22) 115.37 (0.21) H71 1.0000 107.32 107.32 107.32 C71 - C75 C72 Si15 C72 - Distance Angles C73 1.5141 (0.0062) C71 1.5505 (0.0044) 106.12 (0.34) H72A 0.9900 110.51 110.51 H72B 0.9900 110.51 110.51 108.68 C72 - C73 C71 H72A C73 - Distance Angles C74 1.4955 (0.0071) C72 1.5141 (0.0062) 107.41 (0.36) H73A 0.9900 110.23 110.23 H73B 0.9900 110.23 110.23 108.51 C73 - C74 C72 H73A C74 - Distance Angles C73 1.4955 (0.0071) C75 1.5065 (0.0053) 104.14 (0.36) H74A 0.9900 110.93 110.93 H74B 0.9900 110.93 110.93 108.95 C74 - C73 C75 H74A C75 - Distance Angles C74 1.5065 (0.0053) C71 1.5287 (0.0045) 104.53 (0.31) H75A 0.9900 110.85 110.85 H75B 0.9900 110.85 110.85 108.89 C75 - C74 C71 H75A C76 - Distance Angles C77 1.5297 (0.0043) C80 1.5622 (0.0041) 104.50 (0.24) Si16 1.8374 (0.0030) 115.42 (0.21) 114.45 (0.20) H76 1.0000 107.34 107.34 107.34 C76 - C77 C80 Si16 C77 - Distance Angles C76 1.5297 (0.0043) C78 1.5350 (0.0045) 103.04 (0.26) H77A 0.9900 111.16 111.16 H77B 0.9900 111.16 111.16 109.10 C77 - C76 C78 H77A C78 - Distance Angles C77 1.5350 (0.0045) C79 1.5351 (0.0046) 102.74 (0.25) H78A 0.9900 111.22 111.22 H78B 0.9900 111.22 111.22 109.14 C78 - C77 C79 H78A C79 - Distance Angles C80 1.5321 (0.0045) C78 1.5351 (0.0046) 105.64 (0.26) H79A 0.9900 110.61 110.61 H79B 0.9900 110.61 110.61 108.74 C79 - C80 C78 H79A C80 - Distance Angles C79 1.5321 (0.0045) C76 1.5622 (0.0041) 106.08 (0.25) H80A 0.9900 110.52 110.52 H80B 0.9900 110.52 110.52 108.69 C80 - C79 C76 H80A C81 - Distance Angles C85 1.5407 (0.0043) C82 1.5541 (0.0042) 104.29 (0.26) Si17 1.8472 (0.0030) 112.34 (0.22) 116.26 (0.21) H81 1.0000 107.87 107.87 107.87 C81 - C85 C82 Si17 C82 - Distance Angles C83 1.5370 (0.0047) C81 1.5541 (0.0042) 106.04 (0.26) H82A 0.9900 110.53 110.53 H82B 0.9900 110.53 110.53 108.69 C82 - C83 C81 H82A C83 - Distance Angles C84 1.5232 (0.0049) C82 1.5370 (0.0047) 104.54 (0.27) H83A 0.9900 110.84 110.84 H83B 0.9900 110.84 110.84 108.89 C83 - C84 C82 H83A C84 - Distance Angles C85 1.5209 (0.0046) C83 1.5232 (0.0049) 101.85 (0.27) H84A 0.9900 111.40 111.40 H84B 0.9900 111.40 111.40 109.26 C84 - C85 C83 H84A C85 - Distance Angles C84 1.5209 (0.0046) C81 1.5407 (0.0043) 104.00 (0.27) H85A 0.9900 110.96 110.96 H85B 0.9900 110.96 110.96 108.97 C85 - C84 C81 H85A C86 - Distance Angles C90 1.5440 (0.0040) C87 1.5609 (0.0040) 104.44 (0.23) Si18 1.8415 (0.0028) 113.86 (0.20) 112.48 (0.19) H86 1.0000 108.62 108.62 108.62 C86 - C90 C87 Si18 C87 - Distance Angles C88 1.5333 (0.0045) C86 1.5609 (0.0040) 106.61 (0.24) H87A 0.9900 110.40 110.40 H87B 0.9900 110.40 110.40 108.62 C87 - C88 C86 H87A C88 - Distance Angles C89 1.5258 (0.0045) C87 1.5333 (0.0045) 105.64 (0.25) H88A 0.9900 110.61 110.61 H88B 0.9900 110.61 110.61 108.75 C88 - C89 C87 H88A C89 - Distance Angles C88 1.5258 (0.0045) C90 1.5284 (0.0041) 103.70 (0.25) H89A 0.9900 111.02 111.02 H89B 0.9900 111.02 111.02 109.01 C89 - C88 C90 H89A C90 - Distance Angles C89 1.5284 (0.0041) C86 1.5440 (0.0040) 103.71 (0.24) H90A 0.9900 111.02 111.02 H90B 0.9900 111.02 111.02 109.01 C90 - C89 C86 H90A C91 - Distance Angles C92 1.5387 (0.0041) C95 1.5427 (0.0041) 103.04 (0.24) Si19 1.8444 (0.0028) 114.29 (0.20) 115.11 (0.19) H91 1.0000 108.01 108.01 108.01 C91 - C92 C95 Si19 C92 - Distance Angles C93 1.5297 (0.0045) C91 1.5387 (0.0041) 105.75 (0.26) H92A 0.9900 110.59 110.59 H92B 0.9900 110.59 110.59 108.73 C92 - C93 C91 H92A C93 - Distance Angles C94 1.5064 (0.0053) C92 1.5297 (0.0045) 107.38 (0.28) H93A 0.9900 110.24 110.24 H93B 0.9900 110.24 110.24 108.51 C93 - C94 C92 H93A C94 - Distance Angles C93 1.5064 (0.0053) C95 1.5378 (0.0044) 106.52 (0.27) H94A 0.9900 110.42 110.42 H94B 0.9900 110.42 110.42 108.63 C94 - C93 C95 H94A C95 - Distance Angles C94 1.5378 (0.0044) C91 1.5427 (0.0041) 103.78 (0.25) H95A 0.9900 111.00 111.00 H95B 0.9900 111.00 111.00 109.00 C95 - C94 C91 H95A C96 - Distance Angles C100 1.5409 (0.0041) C97 1.5495 (0.0041) 104.72 (0.25) Si20 1.8485 (0.0028) 112.14 (0.19) 114.84 (0.20) H96 1.0000 108.30 108.30 108.30 C96 - C100 C97 Si20 C97 - Distance Angles C98 1.5181 (0.0048) C96 1.5495 (0.0041) 106.76 (0.27) H97A 0.9900 110.37 110.37 H97B 0.9900 110.37 110.37 108.60 C97 - C98 C96 H97A C98 - Distance Angles C97 1.5181 (0.0048) C99 1.5288 (0.0051) 106.16 (0.28) H98A 0.9900 110.50 110.50 H98B 0.9900 110.50 110.50 108.67 C98 - C97 C99 H98A C99 - Distance Angles C100 1.5240 (0.0045) C98 1.5288 (0.0051) 103.32 (0.27) H99A 0.9900 111.10 111.10 H99B 0.9900 111.10 111.10 109.06 C99 - C100 C98 H99A C100 - Distance Angles C99 1.5240 (0.0045) C96 1.5409 (0.0041) 104.05 (0.25) H10C 0.9900 110.95 110.95 H10D 0.9900 110.95 110.95 108.96 C100 - C99 C96 H10C O1 - Distance Angles Si1 1.6218 (0.0020) Si2 1.6245 (0.0019) 144.03 (0.13) O1 - Si1 O2 - Distance Angles Si3 1.6211 (0.0020) Si2 1.6219 (0.0020) 143.68 (0.13) O2 - Si3 O3 - Distance Angles Si4 1.6150 (0.0020) Si3 1.6223 (0.0020) 143.49 (0.13) O3 - Si4 O4 - Distance Angles Si4 1.6163 (0.0020) Si5 1.6185 (0.0021) 153.58 (0.14) O4 - Si4 O5 - Distance Angles Si1 1.6183 (0.0020) Si5 1.6190 (0.0020) 153.83 (0.14) O5 - Si1 O6 - Distance Angles Si6 1.6161 (0.0020) Si1 1.6191 (0.0020) 153.88 (0.14) O6 - Si6 O7 - Distance Angles Si5 1.6162 (0.0021) Si10 1.6210 (0.0021) 155.87 (0.15) O7 - Si5 O8 - Distance Angles Si9 1.6130 (0.0020) Si4 1.6184 (0.0020) 155.33 (0.14) O8 - Si9 O9 - Distance Angles Si8 1.6162 (0.0020) Si3 1.6198 (0.0019) 156.27 (0.15) O9 - Si8 O10 - Distance Angles Si2 1.6150 (0.0019) Si7 1.6181 (0.0019) 155.98 (0.14) O10 - Si2 O11 - Distance Angles Si6 1.6131 (0.0021) Si7 1.6163 (0.0022) 153.82 (0.15) O11 - Si6 O12 - Distance Angles Si10 1.6039 (0.0022) Si6 1.6086 (0.0022) 154.16 (0.15) O12 - Si10 O13 - Distance Angles Si10 1.6080 (0.0022) Si9 1.6162 (0.0023) 150.88 (0.15) O13 - Si10 O14 - Distance Angles Si9 1.6088 (0.0022) Si8 1.6210 (0.0022) 154.66 (0.15) O14 - Si9 O15 - Distance Angles Si7 1.6169 (0.0021) Si8 1.6222 (0.0021) 147.37 (0.13) O15 - Si7 O16 - Distance Angles Si15 1.6083 (0.0021) Si11 1.6174 (0.0021) 164.33 (0.15) O16 - Si15 O17 - Distance Angles Si14 1.6141 (0.0020) Si15 1.6165 (0.0021) 149.35 (0.13) O17 - Si14 O18 - Distance Angles Si14 1.6144 (0.0021) Si13 1.6211 (0.0021) 145.18 (0.13) O18 - Si14 O19 - Distance Angles Si12 1.6110 (0.0021) Si13 1.6139 (0.0020) 161.71 (0.15) O19 - Si12 O20 - Distance Angles Si11 1.6150 (0.0021) Si12 1.6189 (0.0020) 148.30 (0.13) O20 - Si11 O21 - Distance Angles Si16 1.6190 (0.0020) Si11 1.6215 (0.0020) 148.12 (0.14) O21 - Si16 O22 - Distance Angles Si12 1.6160 (0.0021) Si17 1.6237 (0.0021) 149.41 (0.14) O22 - Si12 O23 - Distance Angles Si13 1.6165 (0.0020) Si18 1.6208 (0.0020) 154.03 (0.14) O23 - Si13 O24 - Distance Angles Si19 1.6138 (0.0020) Si14 1.6171 (0.0020) 163.66 (0.15) O24 - Si19 O25 - Distance Angles Si20 1.6203 (0.0020) Si15 1.6202 (0.0020) 151.13 (0.14) O25 - Si20 O26 - Distance Angles Si17 1.6107 (0.0021) Si16 1.6199 (0.0021) 152.33 (0.14) O26 - Si17 O27 - Distance Angles Si18 1.6124 (0.0021) Si17 1.6153 (0.0020) 150.73 (0.14) O27 - Si18 O28 - Distance Angles Si18 1.6172 (0.0020) Si19 1.6238 (0.0021) 148.50 (0.14) O28 - Si18 O29 - Distance Angles Si20 1.6195 (0.0020) Si19 1.6224 (0.0020) 149.70 (0.13) O29 - Si20 O30 - Distance Angles Si20 1.6127 (0.0020) Si16 1.6185 (0.0020) 154.58 (0.14) O30 - Si20 Si1 - Distance Angles O5 1.6183 (0.0020) O6 1.6191 (0.0020) 109.76 (0.11) O1 1.6218 (0.0020) 108.76 (0.11) 109.83 (0.11) C1 1.8429 (0.0028) 111.52 (0.12) 108.01 (0.12) 108.94 (0.12) Si1 - O5 O6 O1 Si2 - Distance Angles O10 1.6150 (0.0019) O2 1.6219 (0.0020) 109.38 (0.10) O1 1.6245 (0.0019) 109.34 (0.11) 108.44 (0.10) C6 1.8365 (0.0029) 109.37 (0.12) 110.13 (0.12) 110.16 (0.12) Si2 - O10 O2 O1 Si3 - Distance Angles O9 1.6198 (0.0019) O2 1.6211 (0.0020) 108.92 (0.10) O3 1.6223 (0.0020) 109.92 (0.11) 107.84 (0.10) C11 1.8380 (0.0029) 109.65 (0.12) 112.56 (0.12) 107.91 (0.12) Si3 - O9 O2 O3 Si4 - Distance Angles O3 1.6150 (0.0020) O4 1.6163 (0.0020) 108.98 (0.11) O8 1.6184 (0.0020) 109.07 (0.10) 109.77 (0.11) C16 1.8436 (0.0029) 108.84 (0.12) 111.80 (0.12) 108.34 (0.12) Si4 - O3 O4 O8 Si5 - Distance Angles O7 1.6162 (0.0021) O4 1.6185 (0.0021) 109.21 (0.11) O5 1.6190 (0.0020) 108.72 (0.11) 109.68 (0.11) C21 1.8410 (0.0029) 110.23 (0.12) 108.89 (0.12) 110.09 (0.12) Si5 - O7 O4 O5 Si6 - Distance Angles O12 1.6086 (0.0023) O11 1.6131 (0.0021) 109.51 (0.13) O6 1.6161 (0.0020) 108.96 (0.11) 109.19 (0.11) C26 1.8463 (0.0030) 109.73 (0.13) 108.98 (0.13) 110.45 (0.13) Si6 - O12 O11 O6 Si7 - Distance Angles O11 1.6163 (0.0022) O15 1.6169 (0.0021) 109.53 (0.12) O10 1.6181 (0.0019) 109.56 (0.11) 109.28 (0.10) C31 1.8420 (0.0028) 108.97 (0.13) 111.68 (0.12) 107.79 (0.12) Si7 - O11 O15 O10 Si8 - Distance Angles O9 1.6162 (0.0020) O14 1.6210 (0.0022) 110.10 (0.11) O15 1.6222 (0.0021) 109.11 (0.11) 108.39 (0.12) C36 1.8378 (0.0030) 109.02 (0.12) 110.23 (0.13) 109.97 (0.12) Si8 - O9 O14 O15 Si9 - Distance Angles O14 1.6088 (0.0022) O8 1.6130 (0.0020) 110.04 (0.11) O13 1.6162 (0.0023) 109.52 (0.13) 108.91 (0.11) C41 1.8373 (0.0029) 110.32 (0.12) 108.29 (0.12) 109.74 (0.13) Si9 - O14 O8 O13 Si10 - Distance Angles O12 1.6039 (0.0022) O13 1.6080 (0.0022) 108.21 (0.13) O7 1.6210 (0.0021) 109.89 (0.11) 110.25 (0.12) C46 1.8391 (0.0036) 108.95 (0.18) 110.12 (0.17) 109.39 (0.15) Si10 - O12 O13 O7 Si11 - Distance Angles O20 1.6150 (0.0021) O16 1.6174 (0.0021) 108.21 (0.12) O21 1.6215 (0.0020) 109.27 (0.11) 109.56 (0.11) C51 1.8383 (0.0027) 111.02 (0.12) 110.79 (0.12) 107.97 (0.12) Si11 - O20 O16 O21 Si12 - Distance Angles O19 1.6110 (0.0021) O22 1.6160 (0.0021) 109.06 (0.11) O20 1.6189 (0.0020) 109.10 (0.11) 109.78 (0.11) C56 1.8406 (0.0030) 110.73 (0.13) 109.32 (0.13) 108.84 (0.13) Si12 - O19 O22 O20 Si13 - Distance Angles O19 1.6139 (0.0020) O23 1.6165 (0.0020) 109.69 (0.11) O18 1.6211 (0.0021) 108.89 (0.11) 108.68 (0.11) C61 1.8438 (0.0029) 109.60 (0.12) 110.47 (0.12) 109.49 (0.12) Si13 - O19 O23 O18 Si14 - Distance Angles O17 1.6141 (0.0020) O18 1.6144 (0.0021) 108.39 (0.11) O24 1.6171 (0.0020) 109.48 (0.11) 109.97 (0.11) C66 1.8394 (0.0032) 110.91 (0.13) 108.65 (0.13) 109.42 (0.13) Si14 - O17 O18 O24 Si15 - Distance Angles O16 1.6083 (0.0021) O17 1.6165 (0.0021) 109.39 (0.12) O25 1.6202 (0.0020) 108.85 (0.11) 108.93 (0.11) C71 1.8388 (0.0029) 110.14 (0.12) 108.74 (0.12) 110.76 (0.12) Si15 - O16 O17 O25 Si16 - Distance Angles O30 1.6185 (0.0020) O21 1.6190 (0.0020) 109.27 (0.11) O26 1.6199 (0.0021) 109.09 (0.11) 108.78 (0.11) C76 1.8374 (0.0030) 109.32 (0.12) 110.76 (0.12) 109.59 (0.13) Si16 - O30 O21 O26 Si17 - Distance Angles O26 1.6107 (0.0021) O27 1.6153 (0.0020) 107.43 (0.11) O22 1.6237 (0.0021) 109.49 (0.11) 109.83 (0.11) C81 1.8472 (0.0030) 112.46 (0.13) 108.50 (0.12) 109.09 (0.12) Si17 - O26 O27 O22 Si18 - Distance Angles O27 1.6124 (0.0021) O28 1.6172 (0.0020) 109.45 (0.11) O23 1.6208 (0.0020) 109.46 (0.11) 109.62 (0.11) C86 1.8415 (0.0028) 108.91 (0.12) 111.08 (0.12) 108.29 (0.12) Si18 - O27 O28 O23 Si19 - Distance Angles O24 1.6138 (0.0020) O29 1.6224 (0.0020) 109.23 (0.11) O28 1.6238 (0.0021) 108.91 (0.11) 109.04 (0.11) C91 1.8444 (0.0028) 109.82 (0.12) 109.39 (0.12) 110.43 (0.12) Si19 - O24 O29 O28 Si20 - Distance Angles O30 1.6127 (0.0020) O29 1.6195 (0.0020) 108.72 (0.11) O25 1.6203 (0.0020) 109.88 (0.11) 109.60 (0.11) C96 1.8485 (0.0028) 109.06 (0.12) 111.71 (0.12) 107.86 (0.12) Si20 - O30 O29 O25 Selected torsion angles -37.60 ( 0.32) C5 - C1 - C2 - C3 -164.09 ( 0.23) Si1 - C1 - C2 - C3 37.76 ( 0.37) C1 - C2 - C3 - C4 -22.90 ( 0.41) C2 - C3 - C4 - C5 -0.45 ( 0.40) C3 - C4 - C5 - C1 23.36 ( 0.33) C2 - C1 - C5 - C4 149.42 ( 0.25) Si1 - C1 - C5 - C4 21.04 ( 0.35) C10 - C6 - C7 - C8 149.43 ( 0.24) Si2 - C6 - C7 - C8 3.59 ( 0.38) C6 - C7 - C8 - C9 -26.94 ( 0.35) C7 - C8 - C9 - C10 40.05 ( 0.32) C8 - C9 - C10 - C6 -37.63 ( 0.32) C7 - C6 - C10 - C9 -165.22 ( 0.21) Si2 - C6 - C10 - C9 -14.02 ( 0.33) C15 - C11 - C12 - C13 -138.98 ( 0.24) Si3 - C11 - C12 - C13 -11.21 ( 0.37) C11 - C12 - C13 - C14 32.41 ( 0.37) C12 - C13 - C14 - C15 -41.06 ( 0.33) C13 - C14 - C15 - C11 33.67 ( 0.31) C12 - C11 - C15 - C14 159.06 ( 0.21) Si3 - C11 - C15 - C14 -27.24 ( 0.34) C20 - C16 - C17 - C18 -152.23 ( 0.24) Si4 - C16 - C17 - C18 37.56 ( 0.40) C16 - C17 - C18 - C19 -33.14 ( 0.46) C17 - C18 - C19 - C20 16.10 ( 0.45) C18 - C19 - C20 - C16 6.97 ( 0.37) C17 - C16 - C20 - C19 133.27 ( 0.29) Si4 - C16 - C20 - C19 -12.87 ( 0.35) C25 - C21 - C22 - C23 -139.50 ( 0.27) Si5 - C21 - C22 - C23 -8.43 ( 0.46) C21 - C22 - C23 - C24 27.01 ( 0.53) C22 - C23 - C24 - C25 -34.64 ( 0.48) C23 - C24 - C25 - C21 28.58 ( 0.38) C22 - C21 - C25 - C24 155.56 ( 0.29) Si5 - C21 - C25 - C24 -26.17 ( 0.47) C30 - C26 - C27 - C28 -152.69 ( 0.36) Si6 - C26 - C27 - C28 12.56 ( 0.70) C26 - C27 - C28 - C29 6.71 ( 0.80) C27 - C28 - C29 - C30 -23.31 ( 0.68) C28 - C29 - C30 - C26 30.32 ( 0.46) C27 - C26 - C30 - C29 156.64 ( 0.37) Si6 - C26 - C30 - C29 11.08 ( 0.31) C35 - C31 - C32 - C33 134.85 ( 0.23) Si7 - C31 - C32 - C33 13.88 ( 0.34) C31 - C32 - C33 - C34 -33.88 ( 0.34) C32 - C33 - C34 - C35 40.91 ( 0.32) C33 - C34 - C35 - C31 -31.98 ( 0.30) C32 - C31 - C35 - C34 -156.35 ( 0.22) Si7 - C31 - C35 - C34 -33.00 ( 0.33) C40 - C36 - C37 - C38 -158.27 ( 0.24) Si8 - C36 - C37 - C38 14.81 ( 0.38) C36 - C37 - C38 - C39 9.51 ( 0.38) C37 - C38 - C39 - C40 -30.19 ( 0.34) C38 - C39 - C40 - C36 38.89 ( 0.30) C37 - C36 - C40 - C39 164.32 ( 0.21) Si8 - C36 - C40 - C39 -30.63 ( 0.30) C45 - C41 - C42 - C43 -155.06 ( 0.22) Si9 - C41 - C42 - C43 41.31 ( 0.33) C41 - C42 - C43 - C44 -35.51 ( 0.34) C42 - C43 - C44 - C45 16.22 ( 0.33) C43 - C44 - C45 - C41 8.84 ( 0.31) C42 - C41 - C45 - C44 133.37 ( 0.22) Si9 - C41 - C45 - C44 39.15 ( 0.68) C50 - C46 - C47 - C48 169.32 ( 0.49) Si10 - C46 - C47 - C48 -24.24 ( 0.87) C46 - C47 - C48 - C49 -0.92 ( 0.80) C47 - C48 - C49 - C50 -38.00 ( 0.49) C47 - C46 - C50 - C49 -168.52 ( 0.32) Si10 - C46 - C50 - C49 24.19 ( 0.63) C48 - C49 - C50 - C46 -3.10 ( 0.35) C55 - C51 - C52 - C53 120.43 ( 0.29) Si11 - C51 - C52 - C53 -11.38 ( 1.51) C51 - C52 - C53 - C54_a 22.53 ( 0.54) C51 - C52 - C53 - C54'_b 20.83 ( 2.20) C52 - C53 - C54_a - C55 -66.26 ( 1.40) C54'_b - C53 - C54_a - C55 70.94 ( 1.12) C54_a - C53 - C54'_b - C55 -33.72 ( 0.69) C52 - C53 - C54'_b - C55 31.41 ( 0.67) C53 - C54'_b - C55 - C51 -51.41 ( 1.05) C53 - C54'_b - C55 - C54_a -17.82 ( 0.55) C52 - C51 - C55 - C54'_b -139.32 ( 0.50) Si11 - C51 - C55 - C54'_b 12.78 ( 1.07) C52 - C51 - C55 - C54_a -108.72 ( 1.05) Si11 - C51 - C55 - C54_a 83.48 ( 2.10) C53 - C54_a - C55 - C54'_b -21.46 ( 2.04) C53 - C54_a - C55 - C51 16.38 ( 0.42) C60 - C56 - C57 - C58 141.46 ( 0.31) Si12 - C56 - C57 - C58 -3.05 ( 0.97) C56 - C57 - C58 - C59'_b -29.25 ( 0.98) C56 - C57 - C58 - C59_a -80.28 ( 1.69) C59'_b - C58 - C59_a - C60 33.43 ( 1.75) C57 - C58 - C59_a - C60 62.22 ( 1.37) C59_a - C58 - C59'_b - C60 -11.73 ( 1.37) C57 - C58 - C59'_b - C60 69.06 ( 2.24) C58 - C59_a - C60 - C59'_b -23.58 ( 1.85) C58 - C59_a - C60 - C56 -73.44 ( 2.07) C58 - C59'_b - C60 - C59_a 22.01 ( 1.29) C58 - C59'_b - C60 - C56 4.08 ( 1.25) C57 - C56 - C60 - C59_a -120.62 ( 1.21) Si12 - C56 - C60 - C59_a -23.45 ( 0.85) C57 - C56 - C60 - C59'_b -148.15 ( 0.79) Si12 - C56 - C60 - C59'_b 33.81 ( 0.34) C65 - C61 - C62 - C63 161.26 ( 0.24) Si13 - C61 - C62 - C63 -43.40 ( 0.51) C61 - C62 - C63 - C64'_b -8.06 ( 0.79) C61 - C62 - C63 - C64_a 64.71 ( 0.86) C64'_b - C63 - C64_a - C65 -19.75 ( 1.03) C62 - C63 - C64_a - C65 35.21 ( 0.66) C62 - C63 - C64'_b - C65 -70.05 ( 0.79) C64_a - C63 - C64'_b - C65 -11.72 ( 0.53) C62 - C61 - C65 - C64'_b -138.95 ( 0.46) Si13 - C61 - C65 - C64'_b -45.54 ( 0.67) C62 - C61 - C65 - C64_a -172.77 ( 0.63) Si13 - C61 - C65 - C64_a -14.67 ( 0.71) C63 - C64'_b - C65 - C61 69.08 ( 0.89) C63 - C64'_b - C65 - C64_a 39.66 ( 0.92) C63 - C64_a - C65 - C61 -64.80 ( 0.88) C63 - C64_a - C65 - C64'_b 24.12 ( 0.47) C70 - C66 - C67 - C68 150.95 ( 0.38) Si14 - C66 - C67 - C68 -5.42 ( 0.65) C66 - C67 - C68 - C69 -15.80 ( 0.65) C67 - C68 - C69 - C70 30.47 ( 0.48) C68 - C69 - C70 - C66 -33.58 ( 0.36) C67 - C66 - C70 - C69 -160.26 ( 0.24) Si14 - C66 - C70 - C69 -15.67 ( 0.45) C75 - C71 - C72 - C73 -142.72 ( 0.36) Si15 - C71 - C72 - C73 -7.49 ( 0.60) C71 - C72 - C73 - C74 28.14 ( 0.63) C72 - C73 - C74 - C75 -38.06 ( 0.53) C73 - C74 - C75 - C71 33.00 ( 0.41) C72 - C71 - C75 - C74 160.10 ( 0.29) Si15 - C71 - C75 - C74 -35.28 ( 0.30) C80 - C76 - C77 - C78 -161.89 ( 0.21) Si16 - C76 - C77 - C78 42.84 ( 0.32) C76 - C77 - C78 - C79 -33.83 ( 0.36) C77 - C78 - C79 - C80 12.05 ( 0.36) C78 - C79 - C80 - C76 14.41 ( 0.33) C77 - C76 - C80 - C79 141.61 ( 0.24) Si16 - C76 - C80 - C79 -5.32 ( 0.35) C85 - C81 - C82 - C83 -129.58 ( 0.24) Si17 - C81 - C82 - C83 -21.40 ( 0.35) C81 - C82 - C83 - C84 40.01 ( 0.37) C82 - C83 - C84 - C85 -43.60 ( 0.37) C83 - C84 - C85 - C81 30.18 ( 0.37) C82 - C81 - C85 - C84 156.92 ( 0.25) Si17 - C81 - C85 - C84 -11.25 ( 0.30) C90 - C86 - C87 - C88 -135.22 ( 0.22) Si18 - C86 - C87 - C88 -13.55 ( 0.33) C86 - C87 - C88 - C89 33.45 ( 0.33) C87 - C88 - C89 - C90 -40.52 ( 0.31) C88 - C89 - C90 - C86 31.73 ( 0.29) C87 - C86 - C90 - C89 154.80 ( 0.21) Si18 - C86 - C90 - C89 31.47 ( 0.34) C95 - C91 - C92 - C93 157.10 ( 0.27) Si19 - C91 - C92 - C93 -14.02 ( 0.44) C91 - C92 - C93 - C94 -9.26 ( 0.45) C92 - C93 - C94 - C95 28.81 ( 0.38) C93 - C94 - C95 - C91 -36.84 ( 0.30) C92 - C91 - C95 - C94 -161.93 ( 0.22) Si19 - C91 - C95 - C94 -10.55 ( 0.34) C100 - C96 - C97 - C98 -133.98 ( 0.26) Si20 - C96 - C97 - C98 -13.61 ( 0.39) C96 - C97 - C98 - C99 32.73 ( 0.39) C97 - C98 - C99 - C100 -39.15 ( 0.35) C98 - C99 - C100 - C96 30.74 ( 0.32) C97 - C96 - C100 - C99 155.90 ( 0.23) Si20 - C96 - C100 - C99 -7.80 ( 0.34) Si5 - O5 - Si1 - O6 112.37 ( 0.30) Si5 - O5 - Si1 - O1 -127.46 ( 0.30) Si5 - O5 - Si1 - C1 61.13 ( 0.35) Si6 - O6 - Si1 - O5 -58.40 ( 0.35) Si6 - O6 - Si1 - O1 -177.09 ( 0.31) Si6 - O6 - Si1 - C1 -61.59 ( 0.24) Si2 - O1 - Si1 - O5 58.55 ( 0.25) Si2 - O1 - Si1 - O6 176.66 ( 0.21) Si2 - O1 - Si1 - C1 178.63 ( 0.20) C2 - C1 - Si1 - O5 58.60 ( 0.24) C5 - C1 - Si1 - O5 57.94 ( 0.24) C2 - C1 - Si1 - O6 -62.09 ( 0.23) C5 - C1 - Si1 - O6 -61.31 ( 0.24) C2 - C1 - Si1 - O1 178.66 ( 0.20) C5 - C1 - Si1 - O1 -62.47 ( 0.36) Si7 - O10 - Si2 - O2 56.14 ( 0.36) Si7 - O10 - Si2 - O1 176.84 ( 0.32) Si7 - O10 - Si2 - C6 -33.83 ( 0.26) Si3 - O2 - Si2 - O10 -153.00 ( 0.21) Si3 - O2 - Si2 - O1 86.40 ( 0.24) Si3 - O2 - Si2 - C6 -60.88 ( 0.24) Si1 - O1 - Si2 - O10 58.32 ( 0.24) Si1 - O1 - Si2 - O2 178.90 ( 0.21) Si1 - O1 - Si2 - C6 179.24 ( 0.23) C7 - C6 - Si2 - O10 -58.92 ( 0.25) C10 - C6 - Si2 - O10 59.00 ( 0.26) C7 - C6 - Si2 - O2 -179.16 ( 0.21) C10 - C6 - Si2 - O2 -60.55 ( 0.26) C7 - C6 - Si2 - O1 61.28 ( 0.25) C10 - C6 - Si2 - O1 62.12 ( 0.37) Si8 - O9 - Si3 - O2 -55.83 ( 0.37) Si8 - O9 - Si3 - O3 -174.30 ( 0.33) Si8 - O9 - Si3 - C11 34.52 ( 0.26) Si2 - O2 - Si3 - O9 153.78 ( 0.21) Si2 - O2 - Si3 - O3 -87.30 ( 0.24) Si2 - O2 - Si3 - C11 60.29 ( 0.24) Si4 - O3 - Si3 - O9 -58.33 ( 0.24) Si4 - O3 - Si3 - O2 179.83 ( 0.21) Si4 - O3 - Si3 - C11 53.42 ( 0.23) C15 - C11 - Si3 - O9 173.23 ( 0.20) C12 - C11 - Si3 - O9 174.83 ( 0.19) C15 - C11 - Si3 - O2 -65.36 ( 0.24) C12 - C11 - Si3 - O2 -66.29 ( 0.23) C15 - C11 - Si3 - O3 53.52 ( 0.24) C12 - C11 - Si3 - O3 60.86 ( 0.24) Si3 - O3 - Si4 - O4 -58.96 ( 0.24) Si3 - O3 - Si4 - O8 -176.98 ( 0.21) Si3 - O3 - Si4 - C16 -115.92 ( 0.31) Si5 - O4 - Si4 - O3 3.47 ( 0.35) Si5 - O4 - Si4 - O8 123.72 ( 0.31) Si5 - O4 - Si4 - C16 60.80 ( 0.36) Si9 - O8 - Si4 - O3 -58.54 ( 0.36) Si9 - O8 - Si4 - O4 179.13 ( 0.32) Si9 - O8 - Si4 - C16 170.90 ( 0.21) C17 - C16 - Si4 - O3 50.75 ( 0.25) C20 - C16 - Si4 - O3 -68.67 ( 0.24) C17 - C16 - Si4 - O4 171.19 ( 0.21) C20 - C16 - Si4 - O4 52.42 ( 0.24) C17 - C16 - Si4 - O8 -67.73 ( 0.24) C20 - C16 - Si4 - O8 58.75 ( 0.39) Si10 - O7 - Si5 - O4 -60.90 ( 0.40) Si10 - O7 - Si5 - O5 178.34 ( 0.35) Si10 - O7 - Si5 - C21 -5.82 ( 0.35) Si4 - O4 - Si5 - O7 113.22 ( 0.31) Si4 - O4 - Si5 - O5 -126.24 ( 0.31) Si4 - O4 - Si5 - C21 9.92 ( 0.34) Si1 - O5 - Si5 - O7 -109.43 ( 0.31) Si1 - O5 - Si5 - O4 130.77 ( 0.30) Si1 - O5 - Si5 - C21 -58.16 ( 0.25) C25 - C21 - Si5 - O7 63.55 ( 0.25) C22 - C21 - Si5 - O7 61.62 ( 0.25) C25 - C21 - Si5 - O4 -176.66 ( 0.21) C22 - C21 - Si5 - O4 -178.09 ( 0.22) C25 - C21 - Si5 - O5 -56.38 ( 0.25) C22 - C21 - Si5 - O5 -108.20 ( 0.38) Si10 - O12 - Si6 - O11 11.17 ( 0.43) Si10 - O12 - Si6 - O6 132.21 ( 0.37) Si10 - O12 - Si6 - C26 78.97 ( 0.39) Si7 - O11 - Si6 - O12 -40.26 ( 0.42) Si7 - O11 - Si6 - O6 -160.98 ( 0.36) Si7 - O11 - Si6 - C26 -64.80 ( 0.35) Si1 - O6 - Si6 - O12 54.77 ( 0.36) Si1 - O6 - Si6 - O11 174.59 ( 0.31) Si1 - O6 - Si6 - C26 -64.62 ( 0.30) C27 - C26 - Si6 - O12 175.00 ( 0.24) C30 - C26 - Si6 - O12 175.47 ( 0.27) C27 - C26 - Si6 - O11 55.09 ( 0.28) C30 - C26 - Si6 - O11 55.52 ( 0.30) C27 - C26 - Si6 - O6 -64.86 ( 0.28) C30 - C26 - Si6 - O6 -85.47 ( 0.39) Si6 - O11 - Si7 - O15 34.39 ( 0.42) Si6 - O11 - Si7 - O10 152.09 ( 0.36) Si6 - O11 - Si7 - C31 105.00 ( 0.26) Si8 - O15 - Si7 - O11 -15.03 ( 0.29) Si8 - O15 - Si7 - O10 -134.19 ( 0.25) Si8 - O15 - Si7 - C31 -44.04 ( 0.37) Si2 - O10 - Si7 - O11 75.97 ( 0.35) Si2 - O10 - Si7 - O15 -162.48 ( 0.32) Si2 - O10 - Si7 - C31 -58.97 ( 0.24) C35 - C31 - Si7 - O11 -177.88 ( 0.21) C32 - C31 - Si7 - O11 179.89 ( 0.20) C35 - C31 - Si7 - O15 60.99 ( 0.24) C32 - C31 - Si7 - O15 59.85 ( 0.24) C35 - C31 - Si7 - O10 -59.06 ( 0.24) C32 - C31 - Si7 - O10 41.69 ( 0.38) Si3 - O9 - Si8 - O14 -77.16 ( 0.37) Si3 - O9 - Si8 - O15 162.73 ( 0.33) Si3 - O9 - Si8 - C36 -19.86 ( 0.42) Si9 - O14 - Si8 - O9 99.42 ( 0.38) Si9 - O14 - Si8 - O15 -140.17 ( 0.37) Si9 - O14 - Si8 - C36 15.56 ( 0.29) Si7 - O15 - Si8 - O9 -104.34 ( 0.26) Si7 - O15 - Si8 - O14 135.08 ( 0.25) Si7 - O15 - Si8 - C36 68.33 ( 0.25) C37 - C36 - Si8 - O9 -50.26 ( 0.25) C40 - C36 - Si8 - O9 -170.71 ( 0.22) C37 - C36 - Si8 - O14 70.69 ( 0.25) C40 - C36 - Si8 - O14 -51.25 ( 0.26) C37 - C36 - Si8 - O15 -169.85 ( 0.21) C40 - C36 - Si8 - O15 23.97 ( 0.42) Si8 - O14 - Si9 - O8 -95.72 ( 0.39) Si8 - O14 - Si9 - O13 143.39 ( 0.37) Si8 - O14 - Si9 - C41 -52.24 ( 0.37) Si4 - O8 - Si9 - O14 67.82 ( 0.36) Si4 - O8 - Si9 - O13 -172.89 ( 0.32) Si4 - O8 - Si9 - C41 89.00 ( 0.36) Si10 - O13 - Si9 - O14 -31.39 ( 0.39) Si10 - O13 - Si9 - O8 -149.77 ( 0.33) Si10 - O13 - Si9 - C41 -59.73 ( 0.24) C42 - C41 - Si9 - O14 -178.60 ( 0.21) C45 - C41 - Si9 - O14 60.75 ( 0.23) C42 - C41 - Si9 - O8 -58.12 ( 0.24) C45 - C41 - Si9 - O8 179.51 ( 0.20) C42 - C41 - Si9 - O13 60.64 ( 0.25) C45 - C41 - Si9 - O13 114.05 ( 0.38) Si6 - O12 - Si10 - O13 -6.38 ( 0.43) Si6 - O12 - Si10 - O7 -126.22 ( 0.39) Si6 - O12 - Si10 - C46 -92.20 ( 0.36) Si9 - O13 - Si10 - O12 28.01 ( 0.39) Si9 - O13 - Si10 - O7 148.81 ( 0.35) Si9 - O13 - Si10 - C46 57.28 ( 0.40) Si5 - O7 - Si10 - O12 -61.92 ( 0.40) Si5 - O7 - Si10 - O13 176.84 ( 0.38) Si5 - O7 - Si10 - C46 168.13 ( 0.43) C47 - C46 - Si10 - O12 -69.31 ( 0.41) C50 - C46 - Si10 - O12 -73.33 ( 0.46) C47 - C46 - Si10 - O13 49.23 ( 0.42) C50 - C46 - Si10 - O13 47.99 ( 0.48) C47 - C46 - Si10 - O7 170.55 ( 0.35) C50 - C46 - Si10 - O7 -82.12 ( 0.28) Si12 - O20 - Si11 - O16 37.11 ( 0.30) Si12 - O20 - Si11 - O21 156.09 ( 0.26) Si12 - O20 - Si11 - C51 112.22 ( 0.58) Si15 - O16 - Si11 - O20 -6.84 ( 0.63) Si15 - O16 - Si11 - O21 -125.86 ( 0.58) Si15 - O16 - Si11 - C51 -77.39 ( 0.27) Si16 - O21 - Si11 - O20 41.01 ( 0.29) Si16 - O21 - Si11 - O16 161.76 ( 0.25) Si16 - O21 - Si11 - C51 -52.58 ( 0.25) C55 - C51 - Si11 - O20 -170.97 ( 0.19) C52 - C51 - Si11 - O20 -172.84 ( 0.21) C55 - C51 - Si11 - O16 68.77 ( 0.23) C52 - C51 - Si11 - O16 67.18 ( 0.24) C55 - C51 - Si11 - O21 -51.21 ( 0.23) C52 - C51 - Si11 - O21 -1.06 ( 0.51) Si13 - O19 - Si12 - O22 -120.97 ( 0.47) Si13 - O19 - Si12 - O20 119.27 ( 0.47) Si13 - O19 - Si12 - C56 -45.52 ( 0.31) Si17 - O22 - Si12 - O19 73.96 ( 0.30) Si17 - O22 - Si12 - O20 -166.72 ( 0.27) Si17 - O22 - Si12 - C56 82.06 ( 0.28) Si11 - O20 - Si12 - O19 -37.40 ( 0.30) Si11 - O20 - Si12 - O22 -157.01 ( 0.26) Si11 - O20 - Si12 - C56 -65.90 ( 0.30) C60 - C56 - Si12 - O19 174.45 ( 0.24) C57 - C56 - Si12 - O19 54.28 ( 0.29) C60 - C56 - Si12 - O22 -65.37 ( 0.28) C57 - C56 - Si12 - O22 174.17 ( 0.26) C60 - C56 - Si12 - O20 54.52 ( 0.28) C57 - C56 - Si12 - O20 3.79 ( 0.51) Si12 - O19 - Si13 - O23 122.61 ( 0.47) Si12 - O19 - Si13 - O18 -117.65 ( 0.47) Si12 - O19 - Si13 - C61 33.86 ( 0.35) Si18 - O23 - Si13 - O19 -85.08 ( 0.33) Si18 - O23 - Si13 - O18 154.78 ( 0.30) Si18 - O23 - Si13 - C61 -85.66 ( 0.26) Si14 - O18 - Si13 - O19 33.78 ( 0.28) Si14 - O18 - Si13 - O23 154.53 ( 0.24) Si14 - O18 - Si13 - C61 -42.23 ( 0.27) C62 - C61 - Si13 - O19 78.59 ( 0.25) C65 - C61 - Si13 - O19 -163.20 ( 0.22) C62 - C61 - Si13 - O23 -42.38 ( 0.26) C65 - C61 - Si13 - O23 77.14 ( 0.25) C62 - C61 - Si13 - O18 -162.03 ( 0.22) C65 - C61 - Si13 - O18 -104.75 ( 0.28) Si15 - O17 - Si14 - O18 15.21 ( 0.32) Si15 - O17 - Si14 - O24 136.05 ( 0.27) Si15 - O17 - Si14 - C66 94.65 ( 0.25) Si13 - O18 - Si14 - O17 -25.00 ( 0.28) Si13 - O18 - Si14 - O24 -144.74 ( 0.24) Si13 - O18 - Si14 - C66 -52.89 ( 0.54) Si19 - O24 - Si14 - O17 66.10 ( 0.53) Si19 - O24 - Si14 - O18 -174.64 ( 0.50) Si19 - O24 - Si14 - C66 -70.40 ( 0.27) C67 - C66 - Si14 - O17 50.75 ( 0.28) C70 - C66 - Si14 - O17 170.56 ( 0.24) C67 - C66 - Si14 - O18 -68.29 ( 0.27) C70 - C66 - Si14 - O18 50.48 ( 0.28) C67 - C66 - Si14 - O24 171.63 ( 0.23) C70 - C66 - Si14 - O24 -109.91 ( 0.59) Si11 - O16 - Si15 - O17 9.01 ( 0.63) Si11 - O16 - Si15 - O25 130.63 ( 0.58) Si11 - O16 - Si15 - C71 92.10 ( 0.29) Si14 - O17 - Si15 - O16 -26.77 ( 0.31) Si14 - O17 - Si15 - O25 -147.57 ( 0.27) Si14 - O17 - Si15 - C71 -39.08 ( 0.32) Si20 - O25 - Si15 - O16 80.13 ( 0.30) Si20 - O25 - Si15 - O17 -160.32 ( 0.27) Si20 - O25 - Si15 - C71 172.33 ( 0.27) C75 - C71 - Si15 - O16 -66.72 ( 0.26) C72 - C71 - Si15 - O16 52.46 ( 0.30) C75 - C71 - Si15 - O17 173.42 ( 0.23) C72 - C71 - Si15 - O17 -67.20 ( 0.30) C75 - C71 - Si15 - O25 53.76 ( 0.27) C72 - C71 - Si15 - O25 59.27 ( 0.35) Si20 - O30 - Si16 - O21 -59.54 ( 0.35) Si20 - O30 - Si16 - O26 -179.37 ( 0.31) Si20 - O30 - Si16 - C76 -54.94 ( 0.28) Si11 - O21 - Si16 - O30 64.06 ( 0.28) Si11 - O21 - Si16 - O26 -175.43 ( 0.25) Si11 - O21 - Si16 - C76 139.38 ( 0.30) Si17 - O26 - Si16 - O30 20.27 ( 0.35) Si17 - O26 - Si16 - O21 -100.96 ( 0.32) Si17 - O26 - Si16 - C76 -57.37 ( 0.25) C77 - C76 - Si16 - O30 -178.75 ( 0.20) C80 - C76 - Si16 - O30 63.08 ( 0.24) C77 - C76 - Si16 - O21 -58.29 ( 0.24) C80 - C76 - Si16 - O21 -176.89 ( 0.21) C77 - C76 - Si16 - O26 61.73 ( 0.24) C80 - C76 - Si16 - O26 -142.07 ( 0.30) Si16 - O26 - Si17 - O27 -22.85 ( 0.35) Si16 - O26 - Si17 - O22 98.61 ( 0.32) Si16 - O26 - Si17 - C81 59.46 ( 0.33) Si18 - O27 - Si17 - O26 -59.55 ( 0.33) Si18 - O27 - Si17 - O22 -178.72 ( 0.29) Si18 - O27 - Si17 - C81 -57.74 ( 0.31) Si12 - O22 - Si17 - O26 60.00 ( 0.31) Si12 - O22 - Si17 - O27 178.80 ( 0.27) Si12 - O22 - Si17 - C81 153.47 ( 0.23) C85 - C81 - Si17 - O26 -86.52 ( 0.25) C82 - C81 - Si17 - O26 34.77 ( 0.27) C85 - C81 - Si17 - O27 154.79 ( 0.22) C82 - C81 - Si17 - O27 -84.85 ( 0.26) C85 - C81 - Si17 - O22 35.16 ( 0.27) C82 - C81 - Si17 - O22 -66.05 ( 0.32) Si17 - O27 - Si18 - O28 54.11 ( 0.33) Si17 - O27 - Si18 - O23 172.33 ( 0.29) Si17 - O27 - Si18 - C86 112.53 ( 0.26) Si19 - O28 - Si18 - O27 -7.53 ( 0.30) Si19 - O28 - Si18 - O23 -127.17 ( 0.26) Si19 - O28 - Si18 - C86 -45.49 ( 0.35) Si13 - O23 - Si18 - O27 74.58 ( 0.33) Si13 - O23 - Si18 - O28 -164.09 ( 0.30) Si13 - O23 - Si18 - C86 178.75 ( 0.20) C90 - C86 - Si18 - O27 -62.68 ( 0.23) C87 - C86 - Si18 - O27 58.13 ( 0.24) C90 - C86 - Si18 - O28 176.70 ( 0.19) C87 - C86 - Si18 - O28 -62.30 ( 0.23) C90 - C86 - Si18 - O23 56.27 ( 0.23) C87 - C86 - Si18 - O23 56.08 ( 0.54) Si14 - O24 - Si19 - O29 -62.91 ( 0.54) Si14 - O24 - Si19 - O28 176.05 ( 0.49) Si14 - O24 - Si19 - C91 -14.88 ( 0.31) Si20 - O29 - Si19 - O24 104.03 ( 0.27) Si20 - O29 - Si19 - O28 -135.11 ( 0.27) Si20 - O29 - Si19 - C91 4.97 ( 0.30) Si18 - O28 - Si19 - O24 -114.14 ( 0.26) Si18 - O28 - Si19 - O29 125.64 ( 0.26) Si18 - O28 - Si19 - C91 -74.21 ( 0.23) C92 - C91 - Si19 - O24 44.80 ( 0.24) C95 - C91 - Si19 - O24 45.66 ( 0.24) C92 - C91 - Si19 - O29 164.67 ( 0.20) C95 - C91 - Si19 - O29 165.67 ( 0.20) C92 - C91 - Si19 - O28 -75.32 ( 0.23) C95 - C91 - Si19 - O28 67.30 ( 0.35) Si16 - O30 - Si20 - O29 -52.64 ( 0.35) Si16 - O30 - Si20 - O25 -170.67 ( 0.31) Si16 - O30 - Si20 - C96 -101.18 ( 0.28) Si19 - O29 - Si20 - O30 18.93 ( 0.31) Si19 - O29 - Si20 - O25 138.42 ( 0.26) Si19 - O29 - Si20 - C96 44.71 ( 0.32) Si15 - O25 - Si20 - O30 -74.69 ( 0.30) Si15 - O25 - Si20 - O29 163.48 ( 0.28) Si15 - O25 - Si20 - C96 56.57 ( 0.24) C100 - C96 - Si20 - O30 175.95 ( 0.21) C97 - C96 - Si20 - O30 176.77 ( 0.21) C100 - C96 - Si20 - O29 -63.84 ( 0.24) C97 - C96 - Si20 - O29 -62.72 ( 0.24) C100 - C96 - Si20 - O25 56.66 ( 0.24) C97 - C96 - Si20 - O25 FMAP and GRID set by program FMAP 2 2 93 GRID -1.111 -1 -2 1.111 1 2 R1 = 0.0965 for 27468 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.52 at 0.7104 0.7310 0.1352 [ 0.96 A from H46 ] Deepest hole -0.88 at 0.7461 0.7032 0.0715 [ 0.44 A from C48 ] Mean = 0.00, Rms deviation from mean = 0.08 e/A^3, Highest memory used = 19809 /169776 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.7104 0.7310 0.1352 1.00000 0.05 1.52 0.96 H46 1.32 C46 1.38 C47 1.42 H47B Q2 1 0.7391 0.9424 0.0750 1.00000 0.05 1.09 1.05 C24 1.14 H24B 1.41 C23 1.44 H23A Q3 1 0.6991 0.7041 0.0821 1.00000 0.05 0.80 0.80 H48A 1.18 C48 1.73 C49 1.74 H49B Q4 1 1.5362 0.8095 0.1400 1.00000 0.05 0.80 0.34 C68 0.77 H68B 1.17 H68A 1.43 C67 Q5 1 0.7919 0.5788 0.1460 1.00000 0.05 0.76 1.10 C49 1.15 C50 1.22 H49A 1.46 H50A Q6 1 1.4122 0.7618 0.1401 1.00000 0.05 0.70 0.92 H66 1.17 C66 1.38 C67 1.46 H67A Q7 1 0.8206 0.6946 0.1716 1.00000 0.05 0.64 0.83 C46 1.21 C47 1.36 H47A 1.64 C50 Q8 1 0.7733 0.5835 0.2199 1.00000 0.05 0.52 0.38 H50A 0.99 C50 1.41 H50B 2.06 C46 Q9 1 1.4552 0.8088 0.1747 1.00000 0.05 0.51 1.12 C68 1.21 H68A 1.27 C69 1.30 H69B Q10 1 1.2023 0.9387 0.2237 1.00000 0.05 0.47 1.05 C19 1.07 H19A 1.41 C20 1.47 H20A Shortest distances between peaks (including symmetry equivalents) 1 3 1.40 4 9 1.44 6 9 1.55 5 8 1.62 1 7 1.85 4 6 2.23 7 8 2.34 5 7 2.60 3 7 2.63 3 5 2.70 1 4 2.95 Time profile in seconds ----------------------- 0.03: Read and process instructions 0.00: Fit rigid groups 0.03: Interpret restraints etc. 0.00: 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 0.00: Analyse other restraints etc. 1.16: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.08: Set up l.s. refinement 0.00: Generate idealized H-atoms 46.65: Structure factors and derivatives 595.44: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.23: Apply other restraints 29.23: Solve l.s. equations 0.00: Generate HTAB table 0.14: Other dependent quantities, CIF, tables 0.42: Analysis of variance 0.13: Merge reflections for Fourier and .fcf 0.30: Fourier summations 0.23: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 11:42:18 Total CPU time: 673.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++