+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - DOS/WIN95/NT VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + S92 started at 13:14:09 on 05-Dec-2001 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 01SRC963 in P-1 CELL 0.71073 14.3683 18.0913 18.3397 106.259 109.920 101.908 ZERR 2 0.0003 0.0004 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H O SI UNIT 128 240 56 16 V = 4055.20 F(000) = 1680.0 Mu = 0.21 mm-1 Cell Wt = 3124.64 Rho = 1.279 SHEL 7 0.84 SIZE 0.2 0.2 0.2 OMIT -1 2 4 OMIT -7 10 7 OMIT -2 1 1 TEMP -153 FMAP 2 PLAN 25 ACTA L.S. 4 WGHT 0.0489 0.0000 EXTI 0.000990 FVAR 0.13675 C1 1 0.168018 0.024617 0.335294 11.00000 0.01477 0.02131 = 0.01846 0.00843 0.00958 0.00720 AFIX 23 H1A 2 0.198510 -0.019888 0.331677 11.00000 -1.20000 H1B 2 0.117228 0.013784 0.277930 11.00000 -1.20000 AFIX 0 C2 1 0.255944 0.105313 0.366504 11.00000 0.02030 0.01908 = 0.02172 0.00703 0.01265 0.00661 AFIX 23 H2A 2 0.303796 0.117250 0.425121 11.00000 -1.20000 H2B 2 0.224137 0.148993 0.367620 11.00000 -1.20000 AFIX 0 C3 1 0.322552 0.111105 0.317017 11.00000 0.01738 0.01742 = 0.02526 0.00978 0.01208 0.00753 C4 1 0.255120 0.099916 0.227679 11.00000 0.03157 0.03678 = 0.03509 0.02129 0.02298 0.01821 AFIX 137 H4A 2 0.220195 0.141111 0.228899 11.00000 -1.50000 H4B 2 0.202092 0.045226 0.198603 11.00000 -1.50000 H4C 2 0.299648 0.106204 0.198002 11.00000 -1.50000 AFIX 0 C5 1 0.406706 0.195647 0.362404 11.00000 0.02357 0.02252 = 0.04616 0.01309 0.02292 0.00738 AFIX 137 H5A 2 0.373100 0.237578 0.367960 11.00000 -1.50000 H5B 2 0.447586 0.202828 0.330141 11.00000 -1.50000 H5C 2 0.453433 0.200787 0.418238 11.00000 -1.50000 AFIX 0 C6 1 0.376747 0.044965 0.318616 11.00000 0.01910 0.02140 = 0.02843 0.01014 0.01652 0.00724 AFIX 23 H6A 2 0.408826 0.047975 0.376924 11.00000 -1.20000 H6B 2 0.322705 -0.009727 0.284051 11.00000 -1.20000 AFIX 0 C7 1 0.459823 0.054221 0.286683 11.00000 0.02569 0.01860 = 0.03111 0.01181 0.01901 0.00911 C8 1 0.494125 0.035750 0.167417 11.00000 0.03463 0.04132 = 0.04398 0.00382 0.03212 0.00147 AFIX 137 H8A 2 0.525826 0.094550 0.183242 11.00000 -1.50000 H8B 2 0.457957 0.008890 0.106165 11.00000 -1.50000 H8C 2 0.549166 0.013057 0.188782 11.00000 -1.50000 AFIX 0 C9 1 -0.074256 -0.240858 0.294273 11.00000 0.01407 0.02126 = 0.02192 0.00380 0.00741 0.00604 AFIX 23 H9A 2 -0.134823 -0.284322 0.287486 11.00000 -1.20000 H9B 2 -0.092700 -0.232531 0.240703 11.00000 -1.20000 AFIX 0 C10 1 0.019912 -0.270487 0.310255 11.00000 0.02368 0.02691 = 0.03043 0.00871 0.00784 0.01167 AFIX 23 H10A 2 0.019388 -0.300728 0.347600 11.00000 -1.20000 H10B 2 0.084523 -0.221969 0.341040 11.00000 -1.20000 AFIX 0 C11 1 0.027008 -0.325747 0.232477 11.00000 0.02062 0.02188 = 0.03186 0.00207 0.01794 0.00647 C12 1 -0.069797 -0.402766 0.184171 11.00000 0.03842 0.02989 = 0.04408 0.00525 0.02338 0.00936 AFIX 137 H12A 2 -0.060793 -0.440388 0.138980 11.00000 -1.50000 H12B 2 -0.132071 -0.388070 0.160171 11.00000 -1.50000 H12C 2 -0.078672 -0.429285 0.222350 11.00000 -1.50000 AFIX 0 C13 1 0.125276 -0.349017 0.265560 11.00000 0.04638 0.03419 = 0.04304 0.01366 0.02228 0.02198 AFIX 137 H13A 2 0.118838 -0.377402 0.302859 11.00000 -1.50000 H13B 2 0.187307 -0.299489 0.296665 11.00000 -1.50000 H13C 2 0.132592 -0.385056 0.218334 11.00000 -1.50000 AFIX 0 C14 1 0.039646 -0.276925 0.178293 11.00000 0.04732 0.02924 = 0.03828 0.01030 0.01955 0.00949 AFIX 23 H14A 2 -0.030302 -0.275785 0.145068 11.00000 -1.20000 H14B 2 0.084481 -0.219893 0.215956 11.00000 -1.20000 AFIX 0 C15 1 0.085432 -0.307814 0.120196 11.00000 0.02315 0.04966 = 0.03562 0.01692 0.01235 0.00023 C16 1 0.060778 -0.410427 -0.005179 11.00000 0.04396 0.05929 = 0.05064 0.01988 0.03079 0.01862 AFIX 137 H16A 2 0.080506 -0.370297 -0.028443 11.00000 -1.50000 H16B 2 0.006991 -0.460369 -0.050701 11.00000 -1.50000 H16C 2 0.122741 -0.423222 0.023820 11.00000 -1.50000 AFIX 0 C17 1 -0.108216 0.178664 0.390912 11.00000 0.01682 0.01366 = 0.01798 0.00641 0.00615 0.00410 AFIX 23 H17A 2 -0.048135 0.224788 0.401249 11.00000 -1.20000 H17B 2 -0.151239 0.151655 0.329572 11.00000 -1.20000 AFIX 0 C18 1 -0.174958 0.211776 0.433153 11.00000 0.01452 0.02328 = 0.01761 0.00930 0.00630 0.00760 AFIX 23 H18A 2 -0.134540 0.230676 0.494588 11.00000 -1.20000 H18B 2 -0.238734 0.165733 0.416661 11.00000 -1.20000 AFIX 0 C19 1 -0.210127 0.281987 0.414325 11.00000 0.01481 0.01821 = 0.02253 0.00730 0.00807 0.00750 C20 1 -0.283341 0.298834 0.456164 11.00000 0.02815 0.04042 = 0.03709 0.01579 0.01991 0.02219 AFIX 137 H20A 2 -0.245745 0.314358 0.516797 11.00000 -1.50000 H20B 2 -0.344514 0.249508 0.433312 11.00000 -1.50000 H20C 2 -0.306672 0.343431 0.445189 11.00000 -1.50000 AFIX 0 C21 1 -0.116000 0.359005 0.448496 11.00000 0.02314 0.02103 = 0.03778 0.00679 0.00766 0.01254 AFIX 137 H21A 2 -0.071218 0.348987 0.419367 11.00000 -1.50000 H21B 2 -0.075693 0.373835 0.508689 11.00000 -1.50000 H21C 2 -0.140516 0.403755 0.439422 11.00000 -1.50000 AFIX 0 C22 1 -0.269985 0.252595 0.318681 11.00000 0.02051 0.02310 = 0.02674 0.01277 0.00729 0.01164 AFIX 23 H22A 2 -0.219508 0.247447 0.293495 11.00000 -1.20000 H22B 2 -0.321776 0.197466 0.297678 11.00000 -1.20000 AFIX 0 C23 1 -0.326764 0.306934 0.288748 11.00000 0.02587 0.02887 = 0.03023 0.01659 0.00952 0.01348 C24 1 -0.492069 0.316985 0.217971 11.00000 0.02720 0.05708 = 0.05465 0.02989 0.01227 0.02905 AFIX 137 H24A 2 -0.485277 0.362750 0.265544 11.00000 -1.50000 H24B 2 -0.566048 0.282564 0.185380 11.00000 -1.50000 H24C 2 -0.466348 0.338106 0.182195 11.00000 -1.50000 AFIX 0 C25 1 0.352805 0.097953 0.654340 11.00000 0.01330 0.01806 = 0.01725 0.00501 0.00560 0.00761 AFIX 23 H25A 2 0.369336 0.106641 0.713736 11.00000 -1.20000 H25B 2 0.380233 0.054982 0.632469 11.00000 -1.20000 AFIX 0 C26 1 0.408500 0.177300 0.649961 11.00000 0.01237 0.01938 = 0.02786 0.00730 0.00796 0.00715 AFIX 23 H26A 2 0.374414 0.217681 0.665407 11.00000 -1.20000 H26B 2 0.396801 0.166314 0.590970 11.00000 -1.20000 AFIX 0 C27 1 0.528121 0.216956 0.705708 11.00000 0.01112 0.01880 = 0.02678 0.00178 0.00733 0.00329 C28 1 0.547847 0.248104 0.797373 11.00000 0.02007 0.06206 = 0.02799 -0.01374 0.00714 0.00843 AFIX 137 H28A 2 0.522743 0.202012 0.811822 11.00000 -1.50000 H28B 2 0.510237 0.286619 0.807027 11.00000 -1.50000 H28C 2 0.623301 0.275796 0.832466 11.00000 -1.50000 AFIX 0 C29 1 0.570499 0.289197 0.684334 11.00000 0.01946 0.02159 = 0.08348 0.01294 0.02101 0.00634 AFIX 137 H29A 2 0.535528 0.329359 0.695594 11.00000 -1.50000 H29B 2 0.556686 0.269618 0.624899 11.00000 -1.50000 H29C 2 0.646352 0.314760 0.718856 11.00000 -1.50000 AFIX 0 C30 1 0.588266 0.157251 0.693342 11.00000 0.01056 0.02449 = 0.02008 0.00514 0.00493 0.00444 AFIX 23 H30A 2 0.662537 0.184934 0.734699 11.00000 -1.20000 H30B 2 0.559179 0.110282 0.705977 11.00000 -1.20000 AFIX 0 C31 1 0.585523 0.125125 0.607650 11.00000 0.01833 0.02709 = 0.03000 0.00891 0.01204 0.00813 C32 1 0.682830 0.090161 0.531211 11.00000 0.03033 0.05069 = 0.02905 0.00560 0.02085 0.00858 AFIX 137 H32A 2 0.640599 0.032007 0.504379 11.00000 -1.50000 H32B 2 0.755507 0.096442 0.539414 11.00000 -1.50000 H32C 2 0.653980 0.118608 0.495376 11.00000 -1.50000 AFIX 0 C33 1 0.293386 0.234975 -0.114949 11.00000 0.01680 0.01827 = 0.01890 0.00608 0.00402 0.00393 AFIX 23 H33A 2 0.218677 0.230645 -0.140543 11.00000 -1.20000 H33B 2 0.309443 0.202694 -0.159552 11.00000 -1.20000 AFIX 0 C34 1 0.310197 0.198706 -0.046874 11.00000 0.01514 0.01754 = 0.01882 0.00907 0.00386 0.00116 AFIX 23 H34A 2 0.286066 0.227469 -0.006226 11.00000 -1.20000 H34B 2 0.386583 0.210715 -0.016324 11.00000 -1.20000 AFIX 0 C35 1 0.254945 0.106087 -0.076879 11.00000 0.02266 0.01563 = 0.02569 0.00839 0.01129 0.00484 C36 1 0.300358 0.058802 -0.131097 11.00000 0.04006 0.02583 = 0.04979 0.01766 0.02883 0.01749 AFIX 137 H36A 2 0.267963 0.000053 -0.147119 11.00000 -1.50000 H36B 2 0.376458 0.074761 -0.099207 11.00000 -1.50000 H36C 2 0.285732 0.071315 -0.181681 11.00000 -1.50000 AFIX 0 C37 1 0.275444 0.084632 0.001129 11.00000 0.03305 0.03066 = 0.03858 0.02484 0.01225 0.00762 AFIX 137 H37A 2 0.244873 0.113792 0.035229 11.00000 -1.50000 H37B 2 0.351316 0.100772 0.034184 11.00000 -1.50000 H37C 2 0.243232 0.025633 -0.016211 11.00000 -1.50000 AFIX 0 C38 1 0.135525 0.078606 -0.129808 11.00000 0.02514 0.01902 = 0.02751 0.00807 0.01197 0.00223 AFIX 23 H38A 2 0.123142 0.092815 -0.179861 11.00000 -1.20000 H38B 2 0.106318 0.018406 -0.149639 11.00000 -1.20000 AFIX 0 C39 1 0.077158 0.115658 -0.084358 11.00000 0.02107 0.02647 = 0.03740 0.01125 0.01352 0.00344 C40 1 -0.043832 0.090774 -0.026347 11.00000 0.07302 0.05501 = 0.10511 0.00093 0.07816 -0.00186 AFIX 137 H40A 2 0.005785 0.126788 0.031339 11.00000 -1.50000 H40B 2 -0.093260 0.044930 -0.025710 11.00000 -1.50000 H40C 2 -0.082625 0.121501 -0.053441 11.00000 -1.50000 AFIX 0 C41 1 0.689437 0.555975 0.274117 11.00000 0.01715 0.01525 = 0.01317 0.00627 0.00527 0.00549 AFIX 23 H41A 2 0.664459 0.505396 0.282982 11.00000 -1.20000 H41B 2 0.763310 0.564536 0.282693 11.00000 -1.20000 AFIX 0 C42 1 0.687685 0.627325 0.341478 11.00000 0.01505 0.01573 = 0.01749 0.00645 0.00601 0.00436 AFIX 23 H42A 2 0.613769 0.624671 0.326921 11.00000 -1.20000 H42B 2 0.725296 0.678865 0.339901 11.00000 -1.20000 AFIX 0 C43 1 0.736413 0.631015 0.431582 11.00000 0.01702 0.02025 = 0.01261 0.00327 0.00464 0.00306 C44 1 0.848165 0.628009 0.455339 11.00000 0.01724 0.04141 = 0.01821 0.00738 0.00340 0.00660 AFIX 137 H44A 2 0.880033 0.635406 0.514523 11.00000 -1.50000 H44B 2 0.890136 0.671709 0.446325 11.00000 -1.50000 H44C 2 0.845864 0.574987 0.420377 11.00000 -1.50000 AFIX 0 C45 1 0.740915 0.711759 0.490958 11.00000 0.02706 0.02391 = 0.01815 -0.00056 0.00736 0.00246 AFIX 137 H45A 2 0.764027 0.712417 0.548027 11.00000 -1.50000 H45B 2 0.670995 0.717144 0.472600 11.00000 -1.50000 H45C 2 0.790603 0.757378 0.490236 11.00000 -1.50000 AFIX 0 C46 1 0.673500 0.559122 0.443401 11.00000 0.02168 0.02226 = 0.01592 0.00861 0.00697 0.00705 AFIX 23 H46A 2 0.670417 0.507327 0.404244 11.00000 -1.20000 H46B 2 0.710778 0.562352 0.501220 11.00000 -1.20000 AFIX 0 C47 1 0.563808 0.557690 0.428537 11.00000 0.02401 0.02236 = 0.02390 0.01109 0.01127 0.00112 C48 1 0.454406 0.596044 0.492513 11.00000 0.02310 0.03489 = 0.05207 0.01850 0.02083 0.01049 AFIX 137 H48A 2 0.436256 0.631813 0.462525 11.00000 -1.50000 H48B 2 0.455933 0.618156 0.548337 11.00000 -1.50000 H48C 2 0.401766 0.541258 0.461044 11.00000 -1.50000 AFIX 0 C49 1 0.724762 0.542061 -0.119343 11.00000 0.01426 0.01954 = 0.02295 0.01040 0.00896 0.00682 AFIX 23 H49A 2 0.796607 0.570097 -0.073768 11.00000 -1.20000 H49B 2 0.723333 0.489162 -0.155277 11.00000 -1.20000 AFIX 0 C50 1 0.701869 0.594077 -0.171918 11.00000 0.01918 0.01953 = 0.02374 0.01171 0.01320 0.00823 AFIX 23 H50A 2 0.699075 0.645314 -0.136409 11.00000 -1.20000 H50B 2 0.631057 0.564406 -0.218606 11.00000 -1.20000 AFIX 0 C51 1 0.779136 0.617095 -0.209660 11.00000 0.01662 0.02484 = 0.02254 0.01217 0.00891 0.00635 C52 1 0.731369 0.657902 -0.268974 11.00000 0.04252 0.04833 = 0.05382 0.03815 0.03065 0.02060 AFIX 137 H52A 2 0.718283 0.705304 -0.237974 11.00000 -1.50000 H52B 2 0.665006 0.618745 -0.314906 11.00000 -1.50000 H52C 2 0.780279 0.675746 -0.291966 11.00000 -1.50000 AFIX 0 C53 1 0.884966 0.675883 -0.140198 11.00000 0.02862 0.03273 = 0.03362 0.00748 0.01862 -0.00343 AFIX 137 H53A 2 0.876121 0.726256 -0.110493 11.00000 -1.50000 H53B 2 0.934073 0.688747 -0.164686 11.00000 -1.50000 H53C 2 0.912794 0.650468 -0.100723 11.00000 -1.50000 AFIX 0 C54 1 0.791729 0.538173 -0.259306 11.00000 0.02406 0.03415 = 0.02717 0.01150 0.01779 0.00704 AFIX 23 H54A 2 0.822444 0.512838 -0.219848 11.00000 -1.20000 H54B 2 0.721159 0.499306 -0.300559 11.00000 -1.20000 AFIX 0 C55 1 0.858987 0.550261 -0.304996 11.00000 0.02672 0.04102 = 0.02828 0.01058 0.01637 0.00943 C56 1 1.024373 0.560291 -0.305819 11.00000 0.03047 0.03677 = 0.05174 0.01202 0.03299 0.00932 AFIX 137 H56A 2 0.992742 0.515616 -0.360977 11.00000 -1.50000 H56B 2 1.092870 0.558573 -0.272125 11.00000 -1.50000 H56C 2 1.033582 0.612680 -0.312828 11.00000 -1.50000 AFIX 0 C57 1 0.699885 0.337873 0.035176 11.00000 0.01412 0.01725 = 0.01862 0.00753 0.00599 0.00468 AFIX 23 H57A 2 0.714264 0.318075 -0.014594 11.00000 -1.20000 H57B 2 0.768126 0.370606 0.084073 11.00000 -1.20000 AFIX 0 C58 1 0.647844 0.263956 0.050126 11.00000 0.01842 0.01779 = 0.02271 0.00923 0.00907 0.00878 AFIX 23 H58A 2 0.576141 0.235638 0.004393 11.00000 -1.20000 H58B 2 0.640412 0.284527 0.103152 11.00000 -1.20000 AFIX 0 C59 1 0.703972 0.200316 0.055155 11.00000 0.01367 0.01709 = 0.02614 0.01084 0.00860 0.00733 C60 1 0.711793 0.162993 -0.027463 11.00000 0.02795 0.02154 = 0.02689 0.00982 0.01026 0.01307 AFIX 137 H60A 2 0.760072 0.204543 -0.034375 11.00000 -1.50000 H60B 2 0.642158 0.143261 -0.074222 11.00000 -1.50000 H60C 2 0.738160 0.117258 -0.026735 11.00000 -1.50000 AFIX 0 C61 1 0.637277 0.134247 0.071120 11.00000 0.02026 0.02198 = 0.03198 0.01247 0.00854 0.00701 AFIX 137 H61A 2 0.667855 0.090602 0.071383 11.00000 -1.50000 H61B 2 0.565564 0.111622 0.026679 11.00000 -1.50000 H61C 2 0.635747 0.158257 0.125509 11.00000 -1.50000 AFIX 0 C62 1 0.812654 0.242946 0.128842 11.00000 0.02020 0.01702 = 0.02639 0.00916 0.00912 0.00882 AFIX 23 H62A 2 0.854661 0.283105 0.115131 11.00000 -1.20000 H62B 2 0.803802 0.274031 0.178384 11.00000 -1.20000 AFIX 0 C63 1 0.875261 0.189718 0.153456 11.00000 0.01489 0.02330 = 0.02666 0.01304 0.00906 0.00610 C64 1 1.023453 0.187691 0.259405 11.00000 0.02505 0.04216 = 0.03729 0.02690 0.01007 0.02173 AFIX 137 H64A 2 0.985291 0.138108 0.262780 11.00000 -1.50000 H64B 2 1.079596 0.223451 0.314842 11.00000 -1.50000 H64C 2 1.054024 0.172848 0.219430 11.00000 -1.50000 AFIX 0 O1 3 0.026401 -0.072175 0.372925 11.00000 0.01824 0.01812 = 0.02469 0.00840 0.01315 0.00569 O2 3 -0.005516 -0.149473 0.468150 11.00000 0.01980 0.02097 = 0.01813 0.00718 0.00805 0.01034 O3 3 0.019773 0.076475 0.391471 11.00000 0.01578 0.02191 = 0.01917 0.01020 0.00967 0.01001 O4 3 0.178985 0.055404 0.498695 11.00000 0.01313 0.02412 = 0.01654 0.00731 0.00633 0.00735 O5 3 0.155988 -0.025964 0.593157 11.00000 0.01370 0.02084 = 0.03052 0.01356 0.01002 0.00653 O6 3 0.164310 0.128115 0.638579 11.00000 0.01059 0.02066 = 0.01722 0.00357 0.00516 0.00657 O7 3 0.552888 0.087154 0.329886 11.00000 0.02065 0.05278 = 0.03695 0.01753 0.01570 0.01316 O8 3 0.419871 0.022170 0.202743 11.00000 0.02541 0.03175 = 0.03037 -0.00099 0.01870 0.00014 O9 3 0.171632 -0.276205 0.127463 11.00000 0.03956 0.08535 = 0.04688 0.00870 0.02308 -0.00423 O10 3 0.019687 -0.377134 0.053415 11.00000 0.04323 0.03728 = 0.03984 0.00455 0.02372 0.01121 O11 3 -0.285638 0.375897 0.297205 11.00000 0.03373 0.03804 = 0.07855 0.03636 0.00260 0.01336 O12 3 -0.430733 0.268964 0.248725 11.00000 0.01873 0.03438 = 0.04262 0.01896 0.00581 0.01334 O13 3 0.509370 0.100710 0.542575 11.00000 0.02133 0.09678 = 0.02014 -0.00087 0.00325 0.01614 O14 3 0.680474 0.124705 0.611521 11.00000 0.02012 0.03042 = 0.02341 0.00665 0.01313 0.00895 O15 3 0.498070 0.348292 -0.039882 11.00000 0.01360 0.01637 = 0.02082 0.00573 0.00503 0.00639 O16 3 0.628207 0.462240 0.106840 11.00000 0.02420 0.01811 = 0.01442 0.00545 0.00800 0.00929 O17 3 0.487789 0.518874 0.143640 11.00000 0.01587 0.02022 = 0.01706 0.00751 0.00764 0.00480 O18 3 0.650477 0.619105 0.144779 11.00000 0.01396 0.01787 = 0.01701 0.00926 0.00407 0.00300 O19 3 0.660943 0.460185 -0.026447 11.00000 0.01970 0.02079 = 0.02127 0.01166 0.00913 0.00790 O20 3 0.643285 0.606342 -0.004451 11.00000 0.02031 0.01563 = 0.02035 0.00625 0.01203 0.00540 O21 3 0.085316 0.186522 -0.060376 11.00000 0.05328 0.03168 = 0.08116 0.02517 0.04496 0.02149 O22 3 0.013426 0.059781 -0.072668 11.00000 0.04735 0.03218 = 0.06625 0.00531 0.04271 -0.00173 O23 3 0.489818 0.529941 0.362070 11.00000 0.01999 0.07442 = 0.02241 0.01325 0.00355 -0.00241 O24 3 0.556300 0.591493 0.500798 11.00000 0.01953 0.03305 = 0.02881 0.00680 0.01095 0.00852 O25 3 0.831988 0.557348 -0.370869 11.00000 0.04655 0.17186 = 0.03632 0.05953 0.02913 0.05183 O26 3 0.956239 0.551423 -0.263714 11.00000 0.02829 0.03563 = 0.03806 0.01791 0.02293 0.01597 O27 3 0.863571 0.121439 0.111216 11.00000 0.03649 0.02427 = 0.04091 0.00939 0.00672 0.01867 O28 3 0.951740 0.230035 0.231581 11.00000 0.01775 0.02845 = 0.02981 0.01617 0.00700 0.01120 SI1 4 0.096776 0.021486 0.401198 11.00000 0.01145 0.01665 = 0.01611 0.00713 0.00741 0.00522 SI2 4 -0.054641 -0.146298 0.376427 11.00000 0.01047 0.01546 = 0.01434 0.00478 0.00492 0.00533 SI3 4 -0.058672 0.105457 0.430448 11.00000 0.01231 0.01601 = 0.01682 0.00770 0.00697 0.00591 SI4 4 0.210178 0.062441 0.594648 11.00000 0.00977 0.01566 = 0.01587 0.00545 0.00553 0.00520 SI5 4 0.620258 0.403976 0.018816 11.00000 0.01454 0.01445 = 0.01499 0.00704 0.00627 0.00586 SI6 4 0.376069 0.342369 -0.073199 11.00000 0.01319 0.01308 = 0.01623 0.00661 0.00632 0.00489 SI7 4 0.611705 0.539288 0.165119 11.00000 0.01566 0.01414 = 0.01366 0.00576 0.00621 0.00569 SI8 4 0.632820 0.522017 -0.072842 11.00000 0.01323 0.01592 = 0.01639 0.00765 0.00712 0.00566 HKLF 4 Covalent radii and connectivity table for 01SRC963 in P-1 C 0.770 H 0.320 O 0.660 SI 1.170 C1 - C2 Si1 C2 - C1 C3 C3 - C4 C5 C2 C6 C4 - C3 C5 - C3 C6 - C7 C3 C7 - O7 O8 C6 C8 - O8 C9 - C10 Si2 C10 - C9 C11 C11 - C12 C13 C14 C10 C12 - C11 C13 - C11 C14 - C15 C11 C15 - O9 O10 C14 C16 - O10 C17 - C18 Si3 C18 - C17 C19 C19 - C21 C20 C22 C18 C20 - C19 C21 - C19 C22 - C23 C19 C23 - O11 O12 C22 C24 - O12 C25 - C26 Si4 C26 - C25 C27 C27 - C28 C30 C29 C26 C28 - C27 C29 - C27 C30 - C31 C27 C31 - O13 O14 C30 C32 - O14 C33 - C34 Si6 C34 - C33 C35 C35 - C36 C37 C38 C34 C36 - C35 C37 - C35 C38 - C39 C35 C39 - O21 O22 C38 C40 - O22 C41 - C42 Si7 C42 - C41 C43 C43 - C44 C45 C42 C46 C44 - C43 C45 - C43 C46 - C47 C43 C47 - O23 O24 C46 C48 - O24 C49 - C50 Si8 C50 - C49 C51 C51 - C53 C52 C50 C54 C52 - C51 C53 - C51 C54 - C55 C51 C55 - O25 O26 C54 C56 - O26 C57 - C58 Si5 C58 - C57 C59 C59 - C60 C62 C61 C58 C60 - C59 C61 - C59 C62 - C63 C59 C63 - O27 O28 C62 C64 - O28 O1 - Si1 Si2 O2 - Si2 Si3_$1 O3 - Si3 Si1 O4 - Si1 Si4 O5 - Si4 Si3_$1 O6 - Si2_$1 Si4 O7 - C7 O8 - C7 C8 O9 - C15 O10 - C15 C16 O11 - C23 O12 - C23 C24 O13 - C31 O14 - C31 C32 O15 - Si6 Si5 O16 - Si5 Si7 O17 - Si7 Si8_$2 O18 - Si6_$2 Si7 O19 - Si5 Si8 O20 - Si6_$2 Si8 O21 - C39 O22 - C39 C40 O23 - C47 O24 - C47 C48 O25 - C55 O26 - C55 C56 O27 - C63 O28 - C63 C64 Si1 - O1 O4 O3 C1 Si2 - O2 O1 O6_$1 C9 Si3 - O5_$1 O3 O2_$1 C17 Si4 - O5 O4 O6 C25 Si5 - O16 O19 O15 C57 Si6 - O20_$2 O15 O18_$2 C33 Si7 - O16 O17 O18 C41 Si8 - O19 O20 O17_$2 C49 Operators for generating equivalent atoms: $1 -x, -y, -z+1 $2 -x+1, -y+1, -z 35459 Reflections read, of which 5233 rejected -17 =< h =< 17, -21 =< k =< 21, -21 =< l =< 21, Max. 2-theta = 50.05 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 1 1 1 17.99 0.61 3 3.76 0 1 2 48.23 0.84 4 12.84 -1 4 2 46.62 0.91 3 14.02 -1 0 3 675.39 14.17 4 85.05 0 4 3 16.68 0.75 2 6.34 -4 5 5 114.61 0.99 5 18.68 -3 3 6 118.08 3.30 2 60.19 -4 4 6 81.79 0.89 4 14.69 -6 9 6 57.47 0.94 5 9.81 1 10 6 14.16 0.61 3 3.84 -6 11 6 117.47 5.46 2 57.90 0 5 7 34.20 0.91 3 10.39 -4 3 8 27.26 0.61 3 6.94 -8 10 8 12.27 0.95 2 10.00 -8 9 9 20.65 0.95 2 14.74 -5 3 11 21.76 1.49 2 7.89 0 4 11 23.28 0.87 3 7.87 17 Inconsistent equivalents 13466 Unique reflections, of which 0 suppressed R(int) = 0.0645 R(sigma) = 0.1015 Friedel opposites merged Maximum memory for data reduction = 9136 / 137507 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 = 11973 / 1400420 wR2 = 0.1163 before cycle 1 for 13466 data and 926 / 926 parameters GooF = S = 0.975; Restrained GooF = 0.975 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0489 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.13692 0.00016 1.042 OSF 2 0.00113 0.00023 0.616 EXTI Mean shift/esd = 0.118 Maximum = 1.042 for OSF Max. shift = 0.009 A for H36A Max. dU = 0.001 for C40 Least-squares cycle 2 Maximum vector length = 511 Memory required = 11973 / 1400420 wR2 = 0.1162 before cycle 2 for 13466 data and 926 / 926 parameters GooF = S = 0.975; Restrained GooF = 0.975 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0489 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.13696 0.00016 0.242 OSF 2 0.00117 0.00024 0.167 EXTI Mean shift/esd = 0.041 Maximum = 0.242 for OSF Max. shift = 0.003 A for H36A Max. dU = 0.000 for C40 Least-squares cycle 3 Maximum vector length = 511 Memory required = 11973 / 1400420 wR2 = 0.1162 before cycle 3 for 13466 data and 926 / 926 parameters GooF = S = 0.975; Restrained GooF = 0.975 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0489 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.13696 0.00016 0.033 OSF 2 0.00117 0.00024 -0.001 EXTI Mean shift/esd = 0.003 Maximum = 0.033 for OSF Max. shift = 0.000 A for H24B Max. dU = 0.000 for C40 Least-squares cycle 4 Maximum vector length = 511 Memory required = 11973 / 1400420 wR2 = 0.1162 before cycle 4 for 13466 data and 926 / 926 parameters GooF = S = 0.975; Restrained GooF = 0.975 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0489 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.13696 0.00016 -0.001 OSF 2 0.00117 0.00024 -0.002 EXTI Mean shift/esd = 0.001 Maximum = 0.005 for U13 C14 Max. shift = 0.000 A for H8B Max. dU = 0.000 for C40 Largest correlation matrix elements 0.735 U13 C40 / U33 C40 0.627 U13 O21 / U33 O21 0.596 U13 C52 / U33 C52 0.729 U13 C40 / U11 C40 0.625 U13 C8 / U11 C8 0.595 U13 C36 / U33 C36 0.669 z C40 / x C40 0.620 U13 O22 / U11 O22 0.595 U13 C16 / U33 C16 0.646 U13 C56 / U33 C56 0.612 U13 O21 / U11 O21 0.593 U23 C52 / U33 C52 0.636 U13 O22 / U33 O22 0.602 U13 C16 / U11 C16 0.591 U13 C52 / U11 C52 0.630 U13 C8 / U33 C8 0.600 U13 O25 / U11 O25 0.591 U13 O26 / U33 O26 0.629 U12 C40 / U23 C40 0.600 U13 C4 / U33 C4 0.590 U13 O26 / U11 O26 0.629 U13 C56 / U11 C56 0.598 U13 O25 / U33 O25 0.588 z C56 / x C56 Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1A 0.1985 -0.0199 0.3317 23 0.990 0.000 C1 C2 Si1 H1B 0.1172 0.0137 0.2779 23 0.990 0.000 C1 C2 Si1 H2A 0.3036 0.1173 0.4251 23 0.990 0.000 C2 C1 C3 H2B 0.2240 0.1489 0.3675 23 0.990 0.000 C2 C1 C3 H4A 0.2200 0.1409 0.2290 137 0.980 0.000 C4 C3 H4A H4B 0.2024 0.0451 0.1986 137 0.980 0.000 C4 C3 H4A H4C 0.2997 0.1064 0.1981 137 0.980 0.000 C4 C3 H4A H5A 0.3731 0.2376 0.3680 137 0.980 0.000 C5 C3 H5A H5B 0.4476 0.2029 0.3301 137 0.980 0.000 C5 C3 H5A H5C 0.4535 0.2008 0.4182 137 0.980 0.000 C5 C3 H5A H6A 0.4087 0.0479 0.3769 23 0.990 0.000 C6 C7 C3 H6B 0.3227 -0.0097 0.2840 23 0.990 0.000 C6 C7 C3 H8A 0.5257 0.0945 0.1830 137 0.980 0.000 C8 O8 H8A H8B 0.4581 0.0087 0.1062 137 0.980 0.000 C8 O8 H8A H8C 0.5494 0.0133 0.1890 137 0.980 0.000 C8 O8 H8A H9A -0.1348 -0.2842 0.2875 23 0.990 0.000 C9 C10 Si2 H9B -0.0926 -0.2324 0.2407 23 0.990 0.000 C9 C10 Si2 H10A 0.0193 -0.3007 0.3476 23 0.990 0.000 C10 C9 C11 H10B 0.0845 -0.2219 0.3410 23 0.990 0.000 C10 C9 C11 H12A -0.0606 -0.4405 0.1391 137 0.980 0.000 C12 C11 H12A H12B -0.1320 -0.3881 0.1599 137 0.980 0.000 C12 C11 H12A H12C -0.0790 -0.4291 0.2223 137 0.980 0.000 C12 C11 H12A H13A 0.1187 -0.3774 0.3029 137 0.980 0.000 C13 C11 H13A H13B 0.1873 -0.2996 0.2966 137 0.980 0.000 C13 C11 H13A H13C 0.1324 -0.3853 0.2183 137 0.980 0.000 C13 C11 H13A H14A -0.0303 -0.2757 0.1451 23 0.990 0.000 C14 C15 C11 H14B 0.0845 -0.2199 0.2159 23 0.990 0.000 C14 C15 C11 H16A 0.0803 -0.3703 -0.0286 137 0.980 0.000 C16 O10 H16A H16B 0.0072 -0.4604 -0.0506 137 0.980 0.000 C16 O10 H16A H16C 0.1230 -0.4230 0.0239 137 0.980 0.000 C16 O10 H16A H17A -0.0481 0.2248 0.4014 23 0.990 0.000 C17 C18 Si3 H17B -0.1512 0.1517 0.3296 23 0.990 0.000 C17 C18 Si3 H18A -0.1348 0.2305 0.4946 23 0.990 0.000 C18 C17 C19 H18B -0.2389 0.1656 0.4165 23 0.990 0.000 C18 C17 C19 H20A -0.2458 0.3141 0.5168 137 0.980 0.000 C20 C19 H20A H20B -0.3446 0.2495 0.4332 137 0.980 0.000 C20 C19 H20A H20C -0.3064 0.3436 0.4455 137 0.980 0.000 C20 C19 H20A H21A -0.0710 0.3489 0.4196 137 0.980 0.000 C21 C19 H21A H21B -0.0760 0.3740 0.5088 137 0.980 0.000 C21 C19 H21A H21C -0.1405 0.4036 0.4391 137 0.980 0.000 C21 C19 H21A H22A -0.2195 0.2474 0.2935 23 0.990 0.000 C22 C23 C19 H22B -0.3218 0.1974 0.2977 23 0.990 0.000 C22 C23 C19 H24A -0.4848 0.3630 0.2655 137 0.980 0.000 C24 O12 H24A H24B -0.5662 0.2826 0.1858 137 0.980 0.000 C24 O12 H24A H24C -0.4668 0.3377 0.1818 137 0.980 0.000 C24 O12 H24A H25A 0.3693 0.1067 0.7138 23 0.990 0.000 C25 C26 Si4 H25B 0.3802 0.0550 0.6325 23 0.990 0.000 C25 C26 Si4 H26A 0.3745 0.2177 0.6654 23 0.990 0.000 C26 C25 C27 H26B 0.3969 0.1663 0.5910 23 0.990 0.000 C26 C25 C27 H28A 0.5226 0.2021 0.8118 137 0.980 0.000 C28 C27 H28A H28B 0.5106 0.2868 0.8071 137 0.980 0.000 C28 C27 H28A H28C 0.6234 0.2756 0.8324 137 0.980 0.000 C28 C27 H28A H29A 0.5355 0.3294 0.6956 137 0.980 0.000 C29 C27 H29A H29B 0.5569 0.2697 0.6250 137 0.980 0.000 C29 C27 H29A H29C 0.6464 0.3149 0.7191 137 0.980 0.000 C29 C27 H29A H30A 0.6625 0.1849 0.7346 23 0.990 0.000 C30 C31 C27 H30B 0.5592 0.1103 0.7059 23 0.990 0.000 C30 C31 C27 H32A 0.6402 0.0321 0.5043 137 0.980 0.000 C32 O14 H32A H32B 0.7555 0.0961 0.5396 137 0.980 0.000 C32 O14 H32A H32C 0.6546 0.1189 0.4956 137 0.980 0.000 C32 O14 H32A H33A 0.2188 0.2307 -0.1404 23 0.990 0.000 C33 C34 Si6 H33B 0.3095 0.2027 -0.1594 23 0.990 0.000 C33 C34 Si6 H34A 0.2860 0.2274 -0.0063 23 0.990 0.000 C34 C33 C35 H34B 0.3865 0.2107 -0.0163 23 0.990 0.000 C34 C33 C35 H36A 0.2673 0.0000 -0.1477 137 0.980 0.000 C36 C35 H36A H36B 0.3763 0.0743 -0.0991 137 0.980 0.000 C36 C35 H36A H36C 0.2863 0.0718 -0.1814 137 0.980 0.000 C36 C35 H36A H37A 0.2447 0.1137 0.0351 137 0.980 0.000 C37 C35 H37A H37B 0.3513 0.1009 0.0342 137 0.980 0.000 C37 C35 H37A H37C 0.2433 0.0256 -0.0162 137 0.980 0.000 C37 C35 H37A H38A 0.1231 0.0929 -0.1799 23 0.990 0.000 C38 C39 C35 H38B 0.1062 0.0184 -0.1497 23 0.990 0.000 C38 C39 C35 H40A 0.0057 0.1272 0.0311 137 0.980 0.000 C40 O22 H40A H40B -0.0930 0.0450 -0.0254 137 0.980 0.000 C40 O22 H40A H40C -0.0831 0.1211 -0.0538 137 0.980 0.000 C40 O22 H40A H41A 0.6643 0.5054 0.2829 23 0.990 0.000 C41 C42 Si7 H41B 0.7632 0.5645 0.2827 23 0.990 0.000 C41 C42 Si7 H42A 0.6138 0.6247 0.3270 23 0.990 0.000 C42 C41 C43 H42B 0.7253 0.6789 0.3399 23 0.990 0.000 C42 C41 C43 H44A 0.8801 0.6356 0.5146 137 0.980 0.000 C44 C43 H44A H44B 0.8901 0.6718 0.4463 137 0.980 0.000 C44 C43 H44A H44C 0.8460 0.5750 0.4205 137 0.980 0.000 C44 C43 H44A H45A 0.7643 0.7125 0.5480 137 0.980 0.000 C45 C43 H45A H45B 0.6709 0.7170 0.4727 137 0.980 0.000 C45 C43 H45A H45C 0.7903 0.7574 0.4900 137 0.980 0.000 C45 C43 H45A H46A 0.6704 0.5073 0.4042 23 0.990 0.000 C46 C47 C43 H46B 0.7107 0.5623 0.5012 23 0.990 0.000 C46 C47 C43 H48A 0.4362 0.6317 0.4625 137 0.980 0.000 C48 O24 H48A H48B 0.4559 0.6182 0.5484 137 0.980 0.000 C48 O24 H48A H48C 0.4018 0.5412 0.4611 137 0.980 0.000 C48 O24 H48A H49A 0.7966 0.5702 -0.0737 23 0.990 0.000 C49 C50 Si8 H49B 0.7234 0.4892 -0.1552 23 0.990 0.000 C49 C50 Si8 H50A 0.6990 0.6453 -0.1364 23 0.990 0.000 C50 C49 C51 H50B 0.6311 0.5643 -0.2186 23 0.990 0.000 C50 C49 C51 H52A 0.7186 0.7055 -0.2378 137 0.980 0.000 C52 C51 H52A H52B 0.6648 0.6189 -0.3147 137 0.980 0.000 C52 C51 H52A H52C 0.7801 0.6755 -0.2922 137 0.980 0.000 C52 C51 H52A H53A 0.8762 0.7263 -0.1105 137 0.980 0.000 C53 C51 H53A H53B 0.9342 0.6887 -0.1646 137 0.980 0.000 C53 C51 H53A H53C 0.9128 0.6505 -0.1007 137 0.980 0.000 C53 C51 H53A H54A 0.8226 0.5130 -0.2197 23 0.990 0.000 C54 C55 C51 H54B 0.7212 0.4994 -0.3004 23 0.990 0.000 C54 C55 C51 H56A 0.9930 0.5154 -0.3608 137 0.980 0.000 C56 O26 H56A H56B 1.0930 0.5588 -0.2720 137 0.980 0.000 C56 O26 H56A H56C 1.0333 0.6125 -0.3131 137 0.980 0.000 C56 O26 H56A H57A 0.7142 0.3181 -0.0146 23 0.990 0.000 C57 C58 Si5 H57B 0.7681 0.3706 0.0841 23 0.990 0.000 C57 C58 Si5 H58A 0.5761 0.2357 0.0044 23 0.990 0.000 C58 C57 C59 H58B 0.6404 0.2845 0.1032 23 0.990 0.000 C58 C57 C59 H60A 0.7602 0.2044 -0.0343 137 0.980 0.000 C60 C59 H60A H60B 0.6422 0.1432 -0.0742 137 0.980 0.000 C60 C59 H60A H60C 0.7380 0.1171 -0.0267 137 0.980 0.000 C60 C59 H60A H61A 0.6681 0.0907 0.0716 137 0.980 0.000 C61 C59 H61A H61B 0.5657 0.1115 0.0266 137 0.980 0.000 C61 C59 H61A H61C 0.6356 0.1583 0.1254 137 0.980 0.000 C61 C59 H61A H62A 0.8547 0.2831 0.1151 23 0.990 0.000 C62 C63 C59 H62B 0.8038 0.2740 0.1784 23 0.990 0.000 C62 C63 C59 H64A 0.9854 0.1382 0.2630 137 0.980 0.000 C64 O28 H64A H64B 1.0798 0.2235 0.3148 137 0.980 0.000 C64 O28 H64A H64C 1.0539 0.1727 0.2193 137 0.980 0.000 C64 O28 H64A 01SRC963 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.16800 0.02460 0.33529 1.00000 0.01433 0.02135 0.01870 0.00862 0.00956 0.00730 0.01691 0.00747 0.00023 0.00017 0.00018 0.00000 0.00178 0.00171 0.00170 0.00149 0.00143 0.00144 0.00071 H1A 0.19855 -0.01988 0.33172 1.00000 0.02029 0.00000 0.00000 H1B 0.11721 0.01371 0.27791 1.00000 0.02029 0.00000 0.00000 C2 0.25583 0.10528 0.36645 1.00000 0.02033 0.01918 0.02177 0.00710 0.01254 0.00674 0.01950 0.00773 0.00024 0.00018 0.00019 0.00000 0.00192 0.00169 0.00178 0.00152 0.00152 0.00148 0.00074 H2A 0.30364 0.11729 0.42510 1.00000 0.02341 0.00000 0.00000 H2B 0.22396 0.14892 0.36747 1.00000 0.02341 0.00000 0.00000 C3 0.32258 0.11108 0.31702 1.00000 0.01692 0.01744 0.02481 0.00983 0.01170 0.00730 0.01819 0.00775 0.00023 0.00018 0.00019 0.00000 0.00186 0.00167 0.00184 0.00154 0.00152 0.00144 0.00073 C4 0.25516 0.09989 0.22772 1.00000 0.03144 0.03695 0.03510 0.02081 0.02294 0.01812 0.02907 0.00872 0.00026 0.00020 0.00020 0.00000 0.00221 0.00206 0.00211 0.00182 0.00180 0.00176 0.00085 H4A 0.21996 0.14091 0.22895 1.00000 0.04360 0.00000 0.00000 H4B 0.20235 0.04510 0.19857 1.00000 0.04360 0.00000 0.00000 H4C 0.29972 0.10644 0.19812 1.00000 0.04360 0.00000 0.00000 C5 0.40673 0.19566 0.36240 1.00000 0.02368 0.02266 0.04550 0.01293 0.02255 0.00774 0.02830 0.00816 0.00025 0.00018 0.00021 0.00000 0.00208 0.00182 0.00225 0.00176 0.00180 0.00158 0.00084 H5A 0.37311 0.23758 0.36797 1.00000 0.04245 0.00000 0.00000 H5B 0.44759 0.20286 0.33012 1.00000 0.04245 0.00000 0.00000 H5C 0.45349 0.20081 0.41823 1.00000 0.04245 0.00000 0.00000 C6 0.37672 0.04495 0.31858 1.00000 0.01881 0.02149 0.02858 0.01005 0.01645 0.00699 0.02091 0.00825 0.00024 0.00018 0.00020 0.00000 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H45C 0.79034 0.75739 0.49004 1.00000 0.04000 0.00000 0.00000 C46 0.67346 0.55909 0.44339 1.00000 0.02171 0.02202 0.01574 0.00837 0.00709 0.00683 0.01988 0.00786 0.00024 0.00018 0.00019 0.00000 0.00196 0.00175 0.00171 0.00151 0.00149 0.00150 0.00074 H46A 0.67038 0.50730 0.40422 1.00000 0.02385 0.00000 0.00000 H46B 0.71073 0.56231 0.50120 1.00000 0.02385 0.00000 0.00000 C47 0.56378 0.55768 0.42852 1.00000 0.02445 0.02287 0.02425 0.01168 0.01166 0.00136 0.02395 0.00880 0.00027 0.00019 0.00021 0.00000 0.00214 0.00184 0.00202 0.00170 0.00177 0.00161 0.00079 C48 0.45438 0.59601 0.49254 1.00000 0.02357 0.03514 0.05294 0.01861 0.02159 0.01070 0.03505 0.00916 0.00026 0.00021 0.00023 0.00000 0.00218 0.00210 0.00247 0.00198 0.00193 0.00174 0.00092 H48A 0.43616 0.63172 0.46250 1.00000 0.05257 0.00000 0.00000 H48B 0.45593 0.61817 0.54837 1.00000 0.05257 0.00000 0.00000 H48C 0.40178 0.54120 0.46113 1.00000 0.05257 0.00000 0.00000 C49 0.72478 0.54209 -0.11929 1.00000 0.01437 0.01965 0.02293 0.01046 0.00920 0.00703 0.01781 0.00798 0.00023 0.00018 0.00019 0.00000 0.00181 0.00167 0.00176 0.00151 0.00147 0.00142 0.00072 H49A 0.79661 0.57017 -0.07369 1.00000 0.02138 0.00000 0.00000 H49B 0.72342 0.48920 -0.15519 1.00000 0.02138 0.00000 0.00000 C50 0.70186 0.59406 -0.17191 1.00000 0.01885 0.01937 0.02390 0.01158 0.01316 0.00783 0.01846 0.00817 0.00024 0.00018 0.00019 0.00000 0.00187 0.00168 0.00179 0.00154 0.00151 0.00145 0.00072 H50A 0.69900 0.64528 -0.13643 1.00000 0.02216 0.00000 0.00000 H50B 0.63107 0.56434 -0.21861 1.00000 0.02216 0.00000 0.00000 C51 0.77916 0.61713 -0.20964 1.00000 0.01650 0.02457 0.02203 0.01195 0.00882 0.00642 0.02019 0.00789 0.00024 0.00019 0.00019 0.00000 0.00188 0.00181 0.00179 0.00159 0.00151 0.00150 0.00074 C52 0.73134 0.65793 -0.26892 1.00000 0.04267 0.04843 0.05340 0.03756 0.03065 0.02048 0.03992 0.01009 0.00029 0.00022 0.00023 0.00000 0.00256 0.00237 0.00251 0.00216 0.00212 0.00202 0.00098 H52A 0.71861 0.70550 -0.23783 1.00000 0.05989 0.00000 0.00000 H52B 0.66478 0.61886 -0.31468 1.00000 0.05989 0.00000 0.00000 H52C 0.78005 0.67553 -0.29217 1.00000 0.05989 0.00000 0.00000 C53 0.88503 0.67587 -0.14015 1.00000 0.02954 0.03231 0.03375 0.00719 0.01905 -0.00344 0.03385 0.00824 0.00026 0.00020 0.00021 0.00000 0.00225 0.00201 0.00210 0.00181 0.00182 0.00173 0.00091 H53A 0.87624 0.72628 -0.11047 1.00000 0.05077 0.00000 0.00000 H53B 0.93418 0.68868 -0.16462 1.00000 0.05077 0.00000 0.00000 H53C 0.91278 0.65045 -0.10066 1.00000 0.05077 0.00000 0.00000 C54 0.79181 0.53828 -0.25918 1.00000 0.02414 0.03389 0.02747 0.01172 0.01787 0.00718 0.02688 0.00865 0.00026 0.00020 0.00020 0.00000 0.00206 0.00201 0.00193 0.00173 0.00166 0.00164 0.00082 H54A 0.82259 0.51300 -0.21968 1.00000 0.03226 0.00000 0.00000 H54B 0.72124 0.49937 -0.30040 1.00000 0.03226 0.00000 0.00000 C55 0.85903 0.55033 -0.30494 1.00000 0.02703 0.04102 0.02839 0.01085 0.01652 0.00954 0.03161 0.00917 0.00028 0.00021 0.00022 0.00000 0.00231 0.00226 0.00217 0.00190 0.00185 0.00183 0.00089 C56 1.02443 0.56026 -0.30581 1.00000 0.03059 0.03757 0.05222 0.01240 0.03349 0.00934 0.03689 0.00948 0.00027 0.00022 0.00023 0.00000 0.00228 0.00214 0.00246 0.00201 0.00204 0.00181 0.00096 H56A 0.99297 0.51539 -0.36082 1.00000 0.05534 0.00000 0.00000 H56B 1.09304 0.55884 -0.27195 1.00000 0.05534 0.00000 0.00000 H56C 1.03334 0.61250 -0.31312 1.00000 0.05534 0.00000 0.00000 C57 0.69982 0.33788 0.03520 1.00000 0.01431 0.01709 0.01837 0.00765 0.00624 0.00477 0.01666 0.00760 0.00023 0.00017 0.00018 0.00000 0.00181 0.00163 0.00171 0.00146 0.00143 0.00139 0.00071 H57A 0.71423 0.31809 -0.01455 1.00000 0.02000 0.00000 0.00000 H57B 0.76805 0.37062 0.08411 1.00000 0.02000 0.00000 0.00000 C58 0.64784 0.26397 0.05014 1.00000 0.01804 0.01796 0.02253 0.00886 0.00880 0.00850 0.01875 0.00790 0.00024 0.00017 0.00019 0.00000 0.00187 0.00165 0.00181 0.00152 0.00150 0.00144 0.00073 H58A 0.57612 0.23565 0.00442 1.00000 0.02250 0.00000 0.00000 H58B 0.64043 0.28453 0.10318 1.00000 0.02250 0.00000 0.00000 C59 0.70396 0.20032 0.05514 1.00000 0.01378 0.01683 0.02582 0.01072 0.00865 0.00717 0.01777 0.00771 0.00023 0.00018 0.00019 0.00000 0.00182 0.00164 0.00183 0.00152 0.00150 0.00142 0.00072 C60 0.71181 0.16288 -0.02746 1.00000 0.02798 0.02182 0.02753 0.01038 0.01045 0.01336 0.02507 0.00826 0.00026 0.00019 0.00019 0.00000 0.00211 0.00178 0.00195 0.00163 0.00165 0.00158 0.00080 H60A 0.76024 0.20435 -0.03434 1.00000 0.03760 0.00000 0.00000 H60B 0.64221 0.14325 -0.07425 1.00000 0.03760 0.00000 0.00000 H60C 0.73800 0.11707 -0.02671 1.00000 0.03760 0.00000 0.00000 C61 0.63730 0.13425 0.07114 1.00000 0.02008 0.02194 0.03200 0.01222 0.00824 0.00712 0.02502 0.00820 0.00025 0.00018 0.00020 0.00000 0.00197 0.00178 0.00198 0.00164 0.00160 0.00152 0.00079 H61A 0.66806 0.09072 0.07163 1.00000 0.03753 0.00000 0.00000 H61B 0.56565 0.11145 0.02658 1.00000 0.03753 0.00000 0.00000 H61C 0.63555 0.15832 0.12543 1.00000 0.03753 0.00000 0.00000 C62 0.81264 0.24296 0.12884 1.00000 0.02024 0.01724 0.02644 0.00935 0.00931 0.00918 0.02073 0.00781 0.00024 0.00018 0.00019 0.00000 0.00193 0.00167 0.00188 0.00156 0.00157 0.00148 0.00075 H62A 0.85466 0.28312 0.11514 1.00000 0.02488 0.00000 0.00000 H62B 0.80377 0.27405 0.17838 1.00000 0.02488 0.00000 0.00000 C63 0.87530 0.18968 0.15349 1.00000 0.01444 0.02421 0.02658 0.01366 0.00902 0.00630 0.02073 0.00848 0.00024 0.00020 0.00020 0.00000 0.00191 0.00194 0.00201 0.00174 0.00162 0.00153 0.00075 C64 1.02350 0.18772 0.25942 1.00000 0.02509 0.04170 0.03647 0.02599 0.01000 0.02125 0.03096 0.00895 0.00026 0.00021 0.00021 0.00000 0.00213 0.00214 0.00213 0.00187 0.00173 0.00178 0.00087 H64A 0.98539 0.13822 0.26296 1.00000 0.04644 0.00000 0.00000 H64B 1.07977 0.22354 0.31477 1.00000 0.04644 0.00000 0.00000 H64C 1.05389 0.17274 0.21934 1.00000 0.04644 0.00000 0.00000 O1 0.02640 -0.07215 0.37292 1.00000 0.01814 0.01792 0.02459 0.00858 0.01297 0.00563 0.01902 0.00501 0.00015 0.00011 0.00012 0.00000 0.00126 0.00112 0.00121 0.00101 0.00101 0.00096 0.00050 O2 -0.00547 -0.14948 0.46815 1.00000 0.01982 0.02090 0.01750 0.00711 0.00780 0.01029 0.01889 0.00496 0.00015 0.00012 0.00012 0.00000 0.00127 0.00113 0.00116 0.00100 0.00099 0.00098 0.00049 O3 0.01980 0.07648 0.39148 1.00000 0.01547 0.02181 0.01920 0.01028 0.00956 0.00989 0.01696 0.00493 0.00015 0.00011 0.00012 0.00000 0.00123 0.00112 0.00114 0.00098 0.00097 0.00096 0.00048 O4 0.17899 0.05540 0.49870 1.00000 0.01306 0.02411 0.01612 0.00745 0.00612 0.00734 0.01764 0.00486 0.00015 0.00012 0.00012 0.00000 0.00120 0.00115 0.00111 0.00098 0.00094 0.00095 0.00048 O5 0.15602 -0.02595 0.59320 1.00000 0.01344 0.02072 0.03092 0.01367 0.01019 0.00652 0.02041 0.00504 0.00015 0.00012 0.00012 0.00000 0.00123 0.00115 0.00128 0.00105 0.00102 0.00096 0.00050 O6 0.16429 0.12815 0.63855 1.00000 0.01055 0.02044 0.01703 0.00339 0.00498 0.00669 0.01689 0.00477 0.00015 0.00011 0.00011 0.00000 0.00117 0.00112 0.00113 0.00098 0.00094 0.00093 0.00048 O7 0.55292 0.08718 0.32993 1.00000 0.02030 0.05282 0.03733 0.01744 0.01566 0.01285 0.03563 0.00628 0.00019 0.00015 0.00014 0.00000 0.00151 0.00161 0.00148 0.00133 0.00125 0.00128 0.00062 O8 0.41987 0.02216 0.20273 1.00000 0.02522 0.03231 0.03011 -0.00087 0.01865 0.00021 0.03181 0.00551 0.00017 0.00013 0.00014 0.00000 0.00143 0.00136 0.00144 0.00120 0.00118 0.00112 0.00060 O9 0.17162 -0.27620 0.12748 1.00000 0.04043 0.08612 0.04679 0.00870 0.02352 -0.00387 0.06453 0.00706 0.00023 0.00019 0.00016 0.00000 0.00195 0.00224 0.00178 0.00168 0.00154 0.00169 0.00089 O10 0.01977 -0.37707 0.05346 1.00000 0.04370 0.03747 0.04001 0.00419 0.02371 0.01134 0.04153 0.00634 0.00020 0.00014 0.00015 0.00000 0.00173 0.00151 0.00156 0.00139 0.00140 0.00135 0.00066 O11 -0.28570 0.37589 0.29720 1.00000 0.03386 0.03791 0.07833 0.03618 0.00271 0.01333 0.05269 0.00669 0.00020 0.00016 0.00017 0.00000 0.00171 0.00158 0.00210 0.00154 0.00147 0.00135 0.00078 O12 -0.43077 0.26893 0.24870 1.00000 0.01852 0.03422 0.04274 0.01881 0.00547 0.01312 0.03232 0.00583 0.00018 0.00013 0.00014 0.00000 0.00140 0.00134 0.00148 0.00123 0.00117 0.00115 0.00059 O13 0.50936 0.10070 0.54257 1.00000 0.02122 0.09776 0.02029 -0.00075 0.00333 0.01652 0.05412 0.00656 0.00019 0.00018 0.00015 0.00000 0.00158 0.00226 0.00142 0.00151 0.00126 0.00152 0.00081 O14 0.68045 0.12473 0.61152 1.00000 0.02007 0.03032 0.02313 0.00639 0.01308 0.00881 0.02418 0.00526 0.00016 0.00012 0.00012 0.00000 0.00135 0.00128 0.00126 0.00110 0.00106 0.00106 0.00053 O15 0.49807 0.34829 -0.03988 1.00000 0.01326 0.01616 0.02078 0.00561 0.00492 0.00611 0.01755 0.00487 0.00015 0.00011 0.00012 0.00000 0.00120 0.00107 0.00117 0.00098 0.00096 0.00093 0.00048 O16 0.62815 0.46221 0.10684 1.00000 0.02401 0.01815 0.01420 0.00542 0.00785 0.00921 0.01867 0.00488 0.00016 0.00011 0.00011 0.00000 0.00132 0.00111 0.00113 0.00098 0.00099 0.00098 0.00050 O17 0.48774 0.51884 0.14360 1.00000 0.01534 0.02050 0.01705 0.00790 0.00740 0.00472 0.01751 0.00485 0.00015 0.00011 0.00012 0.00000 0.00123 0.00112 0.00113 0.00099 0.00097 0.00095 0.00048 O18 0.65047 0.61912 0.14474 1.00000 0.01383 0.01747 0.01713 0.00928 0.00411 0.00274 0.01666 0.00475 0.00015 0.00011 0.00011 0.00000 0.00121 0.00110 0.00112 0.00097 0.00094 0.00092 0.00048 O19 0.66098 0.46019 -0.02641 1.00000 0.01932 0.02065 0.02143 0.01188 0.00911 0.00778 0.01922 0.00501 0.00016 0.00012 0.00012 0.00000 0.00127 0.00113 0.00118 0.00101 0.00099 0.00097 0.00049 O20 0.64333 0.60632 -0.00445 1.00000 0.02042 0.01563 0.02007 0.00595 0.01233 0.00546 0.01790 0.00492 0.00015 0.00011 0.00012 0.00000 0.00127 0.00108 0.00116 0.00098 0.00099 0.00095 0.00049 O21 0.08536 0.18653 -0.06038 1.00000 0.05338 0.03153 0.08110 0.02459 0.04504 0.02145 0.04848 0.00700 0.00020 0.00015 0.00017 0.00000 0.00191 0.00154 0.00210 0.00154 0.00165 0.00136 0.00074 O22 0.01342 0.05979 -0.07268 1.00000 0.04826 0.03214 0.06674 0.00543 0.04366 -0.00145 0.04910 0.00641 0.00020 0.00014 0.00016 0.00000 0.00182 0.00144 0.00191 0.00143 0.00157 0.00132 0.00075 O23 0.48975 0.52993 0.36202 1.00000 0.01990 0.07429 0.02217 0.01313 0.00319 -0.00238 0.04483 0.00622 0.00019 0.00016 0.00014 0.00000 0.00149 0.00190 0.00139 0.00139 0.00122 0.00135 0.00071 O24 0.55632 0.59149 0.50082 1.00000 0.01940 0.03357 0.02889 0.00683 0.01111 0.00882 0.02824 0.00544 0.00017 0.00013 0.00013 0.00000 0.00138 0.00134 0.00136 0.00117 0.00110 0.00109 0.00056 O25 0.83198 0.55748 -0.37085 1.00000 0.04676 0.17242 0.03652 0.05966 0.02950 0.05217 0.07436 0.00834 0.00022 0.00023 0.00017 0.00000 0.00198 0.00344 0.00167 0.00207 0.00152 0.00213 0.00107 O26 0.95627 0.55144 -0.26368 1.00000 0.02828 0.03574 0.03830 0.01785 0.02322 0.01598 0.02963 0.00592 0.00018 0.00013 0.00014 0.00000 0.00150 0.00136 0.00143 0.00121 0.00123 0.00117 0.00057 O27 0.86356 0.12141 0.11122 1.00000 0.03696 0.02402 0.04094 0.00945 0.00676 0.01888 0.03605 0.00598 0.00018 0.00014 0.00015 0.00000 0.00162 0.00135 0.00154 0.00128 0.00124 0.00119 0.00063 O28 0.95175 0.23008 0.23161 1.00000 0.01768 0.02832 0.02944 0.01611 0.00682 0.01129 0.02425 0.00539 0.00016 0.00012 0.00013 0.00000 0.00132 0.00124 0.00137 0.00114 0.00111 0.00106 0.00053 Si1 0.09676 0.02149 0.40119 1.00000 0.01167 0.01677 0.01624 0.00719 0.00745 0.00521 0.01415 0.00210 0.00006 0.00005 0.00005 0.00000 0.00048 0.00045 0.00046 0.00040 0.00038 0.00038 0.00020 Si2 -0.05465 -0.14629 0.37642 1.00000 0.01061 0.01569 0.01453 0.00499 0.00501 0.00542 0.01371 0.00207 0.00006 0.00005 0.00005 0.00000 0.00048 0.00045 0.00045 0.00039 0.00038 0.00037 0.00020 Si3 -0.05867 0.10546 0.43045 1.00000 0.01255 0.01614 0.01699 0.00779 0.00709 0.00603 0.01442 0.00211 0.00007 0.00005 0.00005 0.00000 0.00049 0.00046 0.00047 0.00040 0.00039 0.00038 0.00021 Si4 0.21018 0.06244 0.59464 1.00000 0.01001 0.01594 0.01589 0.00555 0.00558 0.00534 0.01387 0.00208 0.00006 0.00005 0.00005 0.00000 0.00047 0.00045 0.00046 0.00039 0.00038 0.00037 0.00020 Si5 0.62024 0.40396 0.01881 1.00000 0.01477 0.01463 0.01508 0.00705 0.00638 0.00596 0.01430 0.00210 0.00007 0.00005 0.00005 0.00000 0.00050 0.00044 0.00046 0.00040 0.00039 0.00038 0.00020 Si6 0.37608 0.34237 -0.07321 1.00000 0.01333 0.01325 0.01637 0.00663 0.00643 0.00498 0.01395 0.00211 0.00007 0.00005 0.00005 0.00000 0.00049 0.00043 0.00046 0.00039 0.00039 0.00037 0.00020 Si7 0.61172 0.53928 0.16513 1.00000 0.01581 0.01431 0.01391 0.00588 0.00633 0.00580 0.01442 0.00212 0.00007 0.00005 0.00005 0.00000 0.00050 0.00045 0.00045 0.00039 0.00038 0.00038 0.00020 Si8 0.63283 0.52201 -0.07284 1.00000 0.01349 0.01604 0.01656 0.00773 0.00723 0.00574 0.01461 0.00213 0.00007 0.00005 0.00005 0.00000 0.00049 0.00045 0.00047 0.00040 0.00039 0.00038 0.00020 Final Structure Factor Calculation for 01SRC963 in P-1 Total number of l.s. parameters = 926 Maximum vector length = 511 Memory required = 11047 / 22995 wR2 = 0.1162 before cycle 5 for 13466 data and 0 / 926 parameters GooF = S = 0.975; Restrained GooF = 0.975 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0489 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0495 for 8566 Fo > 4sig(Fo) and 0.0996 for all 13466 data wR2 = 0.1162, GooF = S = 0.975, Restrained GooF = 0.975 for all data Occupancy sum of asymmetric unit = 100.00 for non-hydrogen and 120.00 for hydrogen atoms Principal mean square atomic displacements U 0.0214 0.0181 0.0112 C1 0.0246 0.0192 0.0146 C2 0.0250 0.0158 0.0138 C3 0.0433 0.0262 0.0177 C4 0.0474 0.0227 0.0149 C5 0.0304 0.0214 0.0109 C6 0.0345 0.0173 0.0151 C7 0.0751 0.0346 0.0117 C8 0.0283 0.0191 0.0130 C9 0.0383 0.0272 0.0208 C10 0.0438 0.0206 0.0100 C11 0.0577 0.0331 0.0255 C12 0.0488 0.0445 0.0248 C13 0.0500 0.0379 0.0299 C14 0.0625 0.0354 0.0184 C15 0.0617 0.0563 0.0269 C16 0.0197 0.0168 0.0135 C17 0.0240 0.0175 0.0131 C18 0.0231 0.0184 0.0127 C19 0.0438 0.0366 0.0138 C20 0.0479 0.0251 0.0139 C21 0.0297 0.0250 0.0127 C22 0.0338 0.0303 0.0175 C23 0.0621 0.0556 0.0116 C24 0.0216 0.0163 0.0110 C25 0.0306 0.0198 0.0106 C26 0.0350 0.0174 0.0103 C27 0.0990 0.0205 0.0181 C28 0.0908 0.0225 0.0169 C29 0.0282 0.0210 0.0104 C30 0.0324 0.0267 0.0164 C31 0.0635 0.0342 0.0149 C32 0.0242 0.0198 0.0149 C33 0.0262 0.0157 0.0129 C34 0.0260 0.0228 0.0146 C35 0.0529 0.0283 0.0198 C36 0.0509 0.0321 0.0148 C37 0.0318 0.0265 0.0158 C38 0.0384 0.0312 0.0176 C39 0.1690 0.0492 0.0152 C40 0.0182 0.0153 0.0127 C41 0.0185 0.0161 0.0145 C42 0.0241 0.0185 0.0126 C43 0.0449 0.0251 0.0148 C44 0.0372 0.0285 0.0143 C45 0.0232 0.0217 0.0147 C46 0.0338 0.0249 0.0132 C47 0.0531 0.0341 0.0180 C48 0.0236 0.0170 0.0129 C49 0.0253 0.0171 0.0129 C50 0.0266 0.0184 0.0155 C51 0.0644 0.0370 0.0184 C52 0.0558 0.0302 0.0156 C53 0.0372 0.0304 0.0131 C54 0.0445 0.0310 0.0194 C55 0.0629 0.0374 0.0104 C56 0.0196 0.0161 0.0143 C57 0.0227 0.0194 0.0142 C58 0.0264 0.0152 0.0117 C59 0.0318 0.0272 0.0161 C60 0.0350 0.0206 0.0195 C61 0.0273 0.0212 0.0137 C62 0.0297 0.0189 0.0136 C63 0.0476 0.0349 0.0104 C64 0.0258 0.0182 0.0131 O1 0.0241 0.0175 0.0151 O2 0.0230 0.0163 0.0116 O3 0.0245 0.0162 0.0122 O4 0.0320 0.0171 0.0121 O5 0.0257 0.0157 0.0092 O6 0.0539 0.0366 0.0165 O7 0.0577 0.0225 0.0152 O8 0.1177 0.0451 0.0309 O9 0.0586 0.0402 0.0258 O10 0.1042 0.0362 0.0176 O11 0.0509 0.0328 0.0132 O12 0.1193 0.0262 0.0169 O13 0.0346 0.0242 0.0138 O14 0.0243 0.0162 0.0121 O15 0.0254 0.0170 0.0136 O16 0.0215 0.0167 0.0143 O17 0.0238 0.0132 0.0129 O18 0.0240 0.0189 0.0148 O19 0.0243 0.0157 0.0137 O20 0.0854 0.0346 0.0255 O21 0.0950 0.0337 0.0186 O22 0.0898 0.0279 0.0168 O23 0.0399 0.0271 0.0177 O24 0.1728 0.0349 0.0154 O25 0.0418 0.0312 0.0159 O26 0.0604 0.0330 0.0148 O27 0.0346 0.0253 0.0129 O28 0.0172 0.0152 0.0100 Si1 0.0168 0.0145 0.0098 Si2 0.0177 0.0142 0.0114 Si3 0.0170 0.0156 0.0091 Si4 0.0159 0.0148 0.0123 Si5 0.0165 0.0131 0.0122 Si6 0.0161 0.0140 0.0132 Si7 0.0174 0.0138 0.0126 Si8 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.013 0.026 0.038 0.053 0.069 0.088 0.112 0.144 0.201 1.000 Number in group 1356. 1402. 1300. 1354. 1322. 1345. 1357. 1335. 1346. 1349. GooF 0.768 0.831 0.935 1.014 1.024 1.036 1.047 1.051 1.038 0.967 K 2.436 1.058 0.949 0.984 1.006 1.013 1.016 1.003 1.005 1.013 Resolution(A) 0.84 0.87 0.91 0.95 1.00 1.07 1.15 1.27 1.45 1.80 inf Number in group 1353. 1339. 1360. 1355. 1364. 1329. 1322. 1351. 1337. 1356. GooF 0.852 0.886 0.900 0.875 0.935 0.919 0.967 0.921 0.982 1.396 K 1.052 1.060 1.049 1.025 1.012 0.997 0.987 0.999 1.021 1.007 R1 0.223 0.205 0.193 0.142 0.125 0.085 0.072 0.049 0.043 0.040 Recommended weighting scheme: WGHT 0.0471 0.0000 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) 2 -2 6 624.57 397.30 6.62 0.075 2.33 0 -6 6 1088.76 1414.64 4.72 0.141 2.42 -3 -6 4 442.73 613.88 4.64 0.093 2.29 -5 -1 3 2349.25 1837.46 4.62 0.161 2.69 0 -10 14 131.69 358.44 4.60 0.071 1.17 5 0 1 6322.37 4950.95 4.56 0.265 2.36 2 7 0 326.89 472.61 4.42 0.082 1.99 0 -4 6 250.73 128.54 4.39 0.043 2.76 2 -8 4 1736.58 1371.17 4.20 0.139 2.16 -5 4 6 112.89 229.83 4.18 0.057 2.06 -6 0 6 1008.80 807.46 4.15 0.107 2.17 5 -1 2 978.19 769.94 4.07 0.104 2.27 1 3 4 1593.16 1962.32 4.02 0.167 2.47 1 -4 4 583.32 748.82 3.97 0.103 3.41 -2 10 7 55.98 266.02 3.93 0.061 1.22 4 -7 3 4334.69 3534.66 3.91 0.224 2.15 3 2 3 470.62 615.62 3.89 0.093 2.36 -5 -10 2 1216.19 1623.60 3.89 0.152 1.29 1 3 5 456.14 599.18 3.88 0.092 2.17 2 -4 1 1373.06 1676.74 3.88 0.154 4.10 -6 -4 8 2046.06 1661.66 3.81 0.153 1.78 2 2 4 505.67 682.95 3.80 0.098 2.41 1 4 5 1756.52 2133.81 3.74 0.174 1.98 -7 -14 8 451.00 167.50 3.74 0.049 0.98 -6 2 2 1654.08 1336.27 3.74 0.137 2.39 -1 -5 6 250.12 147.02 3.70 0.046 2.63 0 3 1 769.32 959.02 3.69 0.116 4.65 -4 -4 8 881.48 714.29 3.68 0.101 2.07 1 11 1 716.72 949.10 3.66 0.116 1.37 -10 12 9 559.86 785.92 3.65 0.105 0.99 5 1 0 893.31 684.82 3.62 0.098 2.40 -8 11 0 -28.25 106.62 3.57 0.039 1.33 -5 1 3 282.02 91.40 3.55 0.036 2.85 1 -3 6 1217.66 1467.26 3.55 0.144 2.63 -5 1 4 744.05 552.37 3.55 0.088 2.74 3 -14 10 -39.96 93.70 3.55 0.036 1.15 -2 -6 2 876.38 1063.92 3.53 0.123 2.49 6 2 0 557.32 416.99 3.52 0.077 1.91 -3 0 7 441.89 568.55 3.52 0.090 2.50 -9 -8 10 -18.84 99.17 3.52 0.037 1.15 -3 10 4 37.67 147.08 3.52 0.046 1.47 -3 -19 12 445.18 910.40 3.51 0.113 0.87 -7 3 6 1206.21 973.94 3.48 0.117 1.87 -5 -2 4 414.51 536.20 3.47 0.087 2.52 3 -16 4 -14.03 135.93 3.44 0.044 1.13 -5 -2 7 4404.12 3685.70 3.44 0.228 2.20 2 -3 5 2338.17 1961.60 3.43 0.167 2.72 5 -9 2 70.64 164.11 3.43 0.048 1.78 -3 -6 5 1305.47 1078.55 3.41 0.124 2.26 -6 0 5 232.62 334.72 3.41 0.069 2.26 Bond lengths and angles C1 - Distance Angles C2 1.5268 (0.0039) Si1 1.8355 (0.0028) 114.57 (0.20) C1 - C2 C2 - Distance Angles C1 1.5268 (0.0039) C3 1.5353 (0.0039) 117.60 (0.25) C2 - C1 C3 - Distance Angles C4 1.5211 (0.0041) C5 1.5277 (0.0041) 109.87 (0.26) C2 1.5353 (0.0039) 110.77 (0.25) 107.41 (0.25) C6 1.5572 (0.0040) 111.51 (0.25) 109.12 (0.25) 108.05 (0.24) C3 - C4 C5 C2 C4 - Distance Angles C3 1.5211 (0.0041) C4 - C5 - Distance Angles C3 1.5277 (0.0041) C5 - C6 - Distance Angles C7 1.4989 (0.0041) C3 1.5572 (0.0040) 113.38 (0.25) C6 - C7 C7 - Distance Angles O7 1.2064 (0.0036) O8 1.3404 (0.0037) 122.22 (0.29) C6 1.4989 (0.0041) 125.27 (0.31) 112.50 (0.29) C7 - O7 O8 C8 - Distance Angles O8 1.4395 (0.0035) C8 - C9 - Distance Angles C10 1.5227 (0.0040) Si2 1.8276 (0.0029) 115.04 (0.21) C9 - C10 C10 - Distance Angles C9 1.5227 (0.0040) C11 1.5458 (0.0042) 116.87 (0.26) C10 - C9 C11 - Distance Angles C12 1.5261 (0.0044) C13 1.5307 (0.0044) 109.57 (0.28) C14 1.5329 (0.0045) 112.12 (0.29) 109.64 (0.28) C10 1.5458 (0.0042) 110.05 (0.26) 106.39 (0.26) 108.91 (0.25) C11 - C12 C13 C14 C12 - Distance Angles C11 1.5261 (0.0044) C12 - C13 - Distance Angles C11 1.5307 (0.0045) C13 - C14 - Distance Angles C15 1.4751 (0.0048) C11 1.5329 (0.0045) 115.67 (0.29) C14 - C15 C15 - Distance Angles O9 1.1974 (0.0039) O10 1.3495 (0.0042) 120.29 (0.34) C14 1.4751 (0.0048) 125.58 (0.35) 114.11 (0.32) C15 - O9 O10 C16 - Distance Angles O10 1.4436 (0.0039) C16 - C17 - Distance Angles C18 1.5369 (0.0039) Si3 1.8330 (0.0029) 111.91 (0.20) C17 - C18 C18 - Distance Angles C17 1.5369 (0.0039) C19 1.5421 (0.0039) 117.47 (0.24) C18 - C17 C19 - Distance Angles C21 1.5230 (0.0041) C20 1.5296 (0.0041) 109.59 (0.26) C22 1.5365 (0.0040) 111.00 (0.26) 110.03 (0.26) C18 1.5421 (0.0039) 111.01 (0.25) 107.87 (0.25) 107.26 (0.24) C19 - C21 C20 C22 C20 - Distance Angles C19 1.5296 (0.0041) C20 - C21 - Distance Angles C19 1.5230 (0.0041) C21 - C22 - Distance Angles C23 1.5047 (0.0042) C19 1.5365 (0.0041) 115.09 (0.26) C22 - C23 C23 - Distance Angles O11 1.2068 (0.0037) O12 1.3367 (0.0038) 122.75 (0.31) C22 1.5047 (0.0042) 125.41 (0.32) 111.82 (0.29) C23 - O11 O12 C24 - Distance Angles O12 1.4488 (0.0036) C24 - C25 - Distance Angles C26 1.5301 (0.0039) Si4 1.8290 (0.0029) 113.03 (0.20) C25 - C26 C26 - Distance Angles C25 1.5301 (0.0039) C27 1.5470 (0.0040) 116.85 (0.25) C26 - C25 C27 - Distance Angles C28 1.5170 (0.0044) C30 1.5322 (0.0041) 107.82 (0.27) C29 1.5342 (0.0045) 108.99 (0.28) 109.02 (0.25) C26 1.5470 (0.0040) 109.63 (0.26) 112.81 (0.24) 108.51 (0.26) C27 - C28 C30 C29 C28 - Distance Angles C27 1.5170 (0.0044) C28 - C29 - Distance Angles C27 1.5342 (0.0044) C29 - C30 - Distance Angles C31 1.4973 (0.0042) C27 1.5322 (0.0041) 115.66 (0.26) C30 - C31 C31 - Distance Angles O13 1.1967 (0.0037) O14 1.3436 (0.0036) 122.48 (0.30) C30 1.4973 (0.0043) 125.86 (0.31) 111.64 (0.28) C31 - O13 O14 C32 - Distance Angles O14 1.4441 (0.0035) C32 - C33 - Distance Angles C34 1.5362 (0.0039) Si6 1.8342 (0.0030) 112.52 (0.20) C33 - C34 C34 - Distance Angles C33 1.5362 (0.0039) C35 1.5414 (0.0039) 116.79 (0.24) C34 - C33 C35 - Distance Angles C36 1.5306 (0.0042) C37 1.5336 (0.0041) 109.42 (0.27) C38 1.5431 (0.0042) 107.24 (0.25) 109.25 (0.26) C34 1.5414 (0.0039) 109.91 (0.25) 107.80 (0.25) 113.19 (0.25) C35 - C36 C37 C38 C36 - Distance Angles C35 1.5306 (0.0042) C36 - C37 - Distance Angles C35 1.5336 (0.0041) C37 - C38 - Distance Angles C39 1.4966 (0.0044) C35 1.5431 (0.0042) 114.45 (0.26) C38 - C39 C39 - Distance Angles O21 1.1994 (0.0038) O22 1.3339 (0.0038) 122.77 (0.31) C38 1.4966 (0.0044) 125.52 (0.32) 111.70 (0.28) C39 - O21 O22 C40 - Distance Angles O22 1.4532 (0.0042) C40 - C41 - Distance Angles C42 1.5280 (0.0038) Si7 1.8254 (0.0028) 116.79 (0.20) C41 - C42 C42 - Distance Angles C41 1.5280 (0.0038) C43 1.5349 (0.0038) 115.87 (0.24) C42 - C41 C43 - Distance Angles C44 1.5311 (0.0041) C45 1.5316 (0.0041) 108.67 (0.25) C42 1.5349 (0.0038) 110.83 (0.24) 108.27 (0.25) C46 1.5375 (0.0040) 107.04 (0.25) 109.71 (0.24) 112.26 (0.24) C43 - C44 C45 C42 C44 - Distance Angles C43 1.5311 (0.0041) C44 - C45 - Distance Angles C43 1.5316 (0.0040) C45 - C46 - Distance Angles C47 1.4984 (0.0043) C43 1.5375 (0.0040) 113.16 (0.25) C46 - C47 C47 - Distance Angles O23 1.1931 (0.0036) O24 1.3468 (0.0036) 122.17 (0.32) C46 1.4984 (0.0043) 126.06 (0.31) 111.76 (0.27) C47 - O23 O24 C48 - Distance Angles O24 1.4422 (0.0036) C48 - C49 - Distance Angles C50 1.5306 (0.0039) Si8 1.8291 (0.0029) 114.43 (0.20) C49 - C50 C50 - Distance Angles C49 1.5306 (0.0039) C51 1.5430 (0.0040) 117.47 (0.25) C50 - C49 C51 - Distance Angles C53 1.5235 (0.0043) C52 1.5327 (0.0042) 110.18 (0.27) C50 1.5430 (0.0039) 110.16 (0.26) 107.39 (0.26) C54 1.5451 (0.0043) 110.35 (0.27) 110.05 (0.26) 108.67 (0.24) C51 - C53 C52 C50 C52 - Distance Angles C51 1.5327 (0.0042) C52 - C53 - Distance Angles C51 1.5235 (0.0043) C53 - C54 - Distance Angles C55 1.5009 (0.0043) C51 1.5451 (0.0043) 114.84 (0.27) C54 - C55 C55 - Distance Angles O25 1.1904 (0.0039) O26 1.3358 (0.0038) 121.71 (0.31) C54 1.5009 (0.0043) 125.98 (0.35) 112.31 (0.30) C55 - O25 O26 C56 - Distance Angles O26 1.4496 (0.0035) C56 - C57 - Distance Angles C58 1.5341 (0.0038) Si5 1.8326 (0.0029) 113.75 (0.20) C57 - C58 C58 - Distance Angles C57 1.5341 (0.0038) C59 1.5416 (0.0039) 117.12 (0.24) C58 - C57 C59 - Distance Angles C60 1.5296 (0.0041) C62 1.5301 (0.0041) 111.46 (0.25) C61 1.5322 (0.0040) 110.11 (0.24) 110.20 (0.25) C58 1.5416 (0.0039) 110.17 (0.25) 108.11 (0.24) 106.65 (0.24) C59 - C60 C62 C61 C60 - Distance Angles C59 1.5296 (0.0041) C60 - C61 - Distance Angles C59 1.5322 (0.0040) C61 - C62 - Distance Angles C63 1.5063 (0.0041) C59 1.5301 (0.0041) 117.18 (0.26) C62 - C63 C63 - Distance Angles O27 1.2016 (0.0035) O28 1.3429 (0.0036) 122.49 (0.29) C62 1.5063 (0.0041) 127.23 (0.29) 110.26 (0.27) C63 - O27 O28 C64 - Distance Angles O28 1.4480 (0.0034) C64 - O1 - Distance Angles Si1 1.6139 (0.0020) Si2 1.6169 (0.0020) 155.88 (0.13) O1 - Si1 O2 - Distance Angles Si2 1.6106 (0.0020) Si3_$1 1.6254 (0.0020) 151.82 (0.14) O2 - Si2 O3 - Distance Angles Si3 1.6248 (0.0020) Si1 1.6320 (0.0020) 139.61 (0.13) O3 - Si3 O4 - Distance Angles Si1 1.6177 (0.0020) Si4 1.6207 (0.0020) 152.19 (0.14) O4 - Si1 O5 - Distance Angles Si4 1.6162 (0.0021) Si3_$1 1.6188 (0.0020) 155.20 (0.14) O5 - Si4 O6 - Distance Angles Si2_$1 1.6230 (0.0020) Si4 1.6265 (0.0020) 140.15 (0.13) O6 - Si2_$1 O7 - Distance Angles C7 1.2064 (0.0036) O7 - O8 - Distance Angles C7 1.3404 (0.0037) C8 1.4395 (0.0035) 115.53 (0.26) O8 - C7 O9 - Distance Angles C15 1.1974 (0.0039) O9 - O10 - Distance Angles C15 1.3495 (0.0042) C16 1.4436 (0.0039) 116.39 (0.29) O10 - C15 O11 - Distance Angles C23 1.2068 (0.0037) O11 - O12 - Distance Angles C23 1.3367 (0.0038) C24 1.4488 (0.0036) 115.64 (0.27) O12 - C23 O13 - Distance Angles C31 1.1967 (0.0037) O13 - O14 - Distance Angles C31 1.3436 (0.0036) C32 1.4441 (0.0035) 114.88 (0.25) O14 - C31 O15 - Distance Angles Si6 1.6165 (0.0020) Si5 1.6218 (0.0021) 148.14 (0.13) O15 - Si6 O16 - Distance Angles Si5 1.6133 (0.0020) Si7 1.6174 (0.0020) 153.23 (0.14) O16 - Si5 O17 - Distance Angles Si7 1.6227 (0.0021) Si8_$2 1.6229 (0.0021) 147.90 (0.13) O17 - Si7 O18 - Distance Angles Si6_$2 1.6225 (0.0020) Si7 1.6274 (0.0020) 143.47 (0.13) O18 - Si6_$2 O19 - Distance Angles Si5 1.6194 (0.0020) Si8 1.6202 (0.0020) 143.70 (0.14) O19 - Si5 O20 - Distance Angles Si6_$2 1.6140 (0.0020) Si8 1.6208 (0.0020) 152.99 (0.13) O20 - Si6_$2 O21 - Distance Angles C39 1.1994 (0.0038) O21 - O22 - Distance Angles C39 1.3339 (0.0038) C40 1.4532 (0.0042) 115.51 (0.28) O22 - C39 O23 - Distance Angles C47 1.1931 (0.0037) O23 - O24 - Distance Angles C47 1.3468 (0.0036) C48 1.4422 (0.0036) 115.76 (0.25) O24 - C47 O25 - Distance Angles C55 1.1904 (0.0039) O25 - O26 - Distance Angles C55 1.3358 (0.0038) C56 1.4496 (0.0035) 115.14 (0.27) O26 - C55 O27 - Distance Angles C63 1.2016 (0.0035) O27 - O28 - Distance Angles C63 1.3429 (0.0036) C64 1.4480 (0.0034) 115.27 (0.24) O28 - C63 Si1 - Distance Angles O1 1.6139 (0.0020) O4 1.6177 (0.0020) 109.18 (0.11) O3 1.6320 (0.0020) 108.85 (0.11) 108.54 (0.10) C1 1.8355 (0.0028) 108.38 (0.12) 110.06 (0.12) 111.79 (0.12) Si1 - O1 O4 O3 Si2 - Distance Angles O2 1.6106 (0.0020) O1 1.6169 (0.0020) 108.56 (0.11) O6_$1 1.6230 (0.0020) 108.99 (0.10) 108.58 (0.11) C9 1.8276 (0.0029) 111.60 (0.13) 107.91 (0.12) 111.11 (0.12) Si2 - O2 O1 O6_$1 Si3 - Distance Angles O5_$1 1.6188 (0.0020) O3 1.6248 (0.0020) 108.98 (0.11) O2_$1 1.6254 (0.0020) 109.30 (0.11) 108.80 (0.11) C17 1.8330 (0.0029) 109.80 (0.12) 111.69 (0.12) 108.24 (0.12) Si3 - O5_$1 O3 O2_$1 Si4 - Distance Angles O5 1.6162 (0.0021) O4 1.6207 (0.0020) 108.44 (0.11) O6 1.6265 (0.0020) 109.08 (0.11) 108.54 (0.11) C25 1.8290 (0.0029) 111.19 (0.12) 111.00 (0.12) 108.54 (0.12) Si4 - O5 O4 O6 Si5 - Distance Angles O16 1.6133 (0.0020) O19 1.6194 (0.0020) 109.14 (0.10) O15 1.6218 (0.0021) 108.11 (0.11) 109.52 (0.11) C57 1.8326 (0.0029) 110.89 (0.12) 109.52 (0.12) 109.63 (0.12) Si5 - O16 O19 O15 Si6 - Distance Angles O20_$2 1.6140 (0.0020) O15 1.6165 (0.0020) 108.83 (0.11) O18_$2 1.6225 (0.0020) 109.61 (0.10) 109.06 (0.10) C33 1.8342 (0.0030) 109.07 (0.12) 109.06 (0.13) 111.18 (0.12) Si6 - O20_$2 O15 O18_$2 Si7 - Distance Angles O16 1.6174 (0.0020) O17 1.6227 (0.0021) 109.11 (0.11) O18 1.6274 (0.0020) 109.39 (0.10) 108.46 (0.11) C41 1.8254 (0.0028) 107.17 (0.12) 111.55 (0.12) 111.12 (0.12) Si7 - O16 O17 O18 Si8 - Distance Angles O19 1.6202 (0.0020) O20 1.6208 (0.0020) 109.05 (0.11) O17_$2 1.6229 (0.0021) 109.23 (0.11) 108.33 (0.11) C49 1.8291 (0.0029) 108.53 (0.12) 110.26 (0.12) 111.40 (0.13) Si8 - O19 O20 O17_$2 FMAP and GRID set by program FMAP 2 2 80 GRID -1.299 -1 -2 1.299 1 2 R1 = 0.0992 for 13466 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.54 at 0.1564 0.6030 0.1320 [ 1.70 A from H13C ] Deepest hole -0.34 at 0.5858 0.5301 0.1233 [ 0.68 A from SI7 ] Mean = 0.00, Rms deviation from mean = 0.06 e/A^3, Highest memory used = 9914 / 97087 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.1564 -0.3970 0.1320 1.00000 0.05 0.54 1.70 H13C 1.77 H16C 2.10 C15 2.17 O10 Q2 1 0.0054 -0.2341 0.2569 1.00000 0.05 0.48 1.31 C10 1.35 H9B 1.49 H10B 1.52 C9 Q3 1 -0.0828 -0.3639 0.1366 1.00000 0.05 0.43 1.03 H12B 1.26 C12 1.49 H12A 1.56 H14A Q4 1 0.1056 -0.3681 0.1135 1.00000 0.05 0.37 1.17 C15 1.28 O10 1.63 O9 1.79 H16C Q5 1 0.6570 0.3664 0.0305 1.00000 0.05 0.35 0.88 C57 0.97 SI5 1.54 H57B 1.57 H57A Q6 1 0.0657 -0.3498 0.0286 1.00000 0.05 0.35 1.04 O10 1.07 C16 1.12 H16A 1.53 C15 Q7 1 0.5423 0.1513 0.5495 1.00000 0.05 0.31 0.89 O13 1.30 C31 2.12 H29B 2.15 O14 Q8 1 0.8149 0.5338 -0.3782 1.00000 0.05 0.27 0.40 O25 1.19 C55 2.26 O26 2.30 C54 Q9 1 0.1393 0.0296 0.3654 1.00000 0.05 0.26 0.79 C1 1.06 SI1 1.45 H1B 1.51 H1A Q10 1 0.1040 -0.0333 0.5783 1.00000 0.05 0.26 0.67 O5 1.27 SI3 1.93 SI4 2.10 O3 Q11 1 0.1026 -0.2876 0.1773 1.00000 0.05 0.26 0.93 C15 0.97 C14 1.36 H14B 1.58 O9 Q12 1 -0.0117 -0.1389 0.4981 1.00000 0.05 0.26 0.57 O2 1.23 SI3 2.06 SI2 2.08 O3 Q13 1 0.0787 -0.4285 0.2630 1.00000 0.05 0.25 0.91 H13A 1.43 C13 1.56 H13C 2.13 H12C Q14 1 0.7583 0.7033 -0.2148 1.00000 0.05 0.25 0.60 H52A 0.98 C52 1.53 H52C 1.67 C51 Q15 1 0.6465 0.3220 0.7575 1.00000 0.05 0.25 0.68 H29C 1.28 C29 1.67 H29A 1.88 H28C Q16 1 0.3152 -0.0216 -0.0025 1.00000 0.05 0.25 1.47 H37C 1.63 H61A 2.02 H37B 2.03 H60C Q17 1 0.3241 0.2710 -0.0599 1.00000 0.05 0.25 0.92 C33 1.38 C34 1.48 SI6 1.56 H33A Q18 1 0.7571 0.5567 -0.4174 1.00000 0.05 0.24 1.12 O25 1.46 H46B 2.13 C55 2.30 H48C Q19 1 0.0618 0.0666 0.4020 1.00000 0.05 0.24 0.65 O3 1.04 SI1 2.08 O4 2.16 SI3 Q20 1 -0.3176 0.3758 0.3313 1.00000 0.05 0.24 0.89 O11 1.22 C23 2.02 O12 2.22 H24A Q21 1 0.4637 0.1336 0.8456 1.00000 0.05 0.24 1.73 H28A 2.16 H36B 2.18 H25A 2.38 H36C Q22 1 0.1148 -0.1162 0.2445 1.00000 0.05 0.24 1.71 H14B 1.82 H1A 2.25 H1B 2.41 C1 Q23 1 0.5395 0.3501 -0.0135 1.00000 0.05 0.24 0.61 O15 1.18 SI5 2.18 SI6 2.25 C57 Q24 1 0.6991 0.5529 -0.1702 1.00000 0.05 0.24 0.75 C50 0.97 C49 1.18 H50B 1.34 H49B Q25 1 -0.1399 -0.2722 0.2505 1.00000 0.05 0.23 0.75 H9A 0.93 C9 0.98 H9B 2.17 C10 Shortest distances between peaks (including symmetry equivalents) 1 4 1.01 8 18 1.13 5 23 1.52 4 11 1.61 4 6 1.62 9 19 1.64 10 12 2.01 2 25 2.01 1 11 2.31 12 19 2.35 1 6 2.39 2 3 2.44 6 11 2.46 3 11 2.47 2 11 2.48 2 22 2.49 10 19 2.51 1 15 2.63 3 25 2.75 9 22 2.79 17 23 2.84 3 4 2.89 11 22 2.94 Time profile in seconds ----------------------- 0.11: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.06: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 0.81: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.05: Set up l.s. refinement 0.00: Generate idealized H-atoms 13.20: Structure factors and derivatives 132.66: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.00: Apply other restraints 24.95: Solve l.s. equations 0.00: Generate HTAB table 0.09: Other dependent quantities, CIF, tables 0.48: Analysis of variance 0.17: Merge reflections for Fourier and .fcf 0.22: Fourier summations 0.55: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 13:17:02 Total elapsed time: 173.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++