Supporting Information Solvent effects on the folding of ortho-phenylene oligomers Gopi Nath Vemuri, Meng Chu, Han Dong, Brian J. Spinello, and C. Scott Hartley Cartesian coordinates for computational geometries Table of Contents ================= To locate a set of coordinates, please search for the following headings: * oP6(OAc) AAA Dichloromethane * oP6(OAc) AAB Dichloromethane * oP6(OAc) AAA Acetone * oP6(OAc) AAB Acetone * oP6(OAc) AAA Methanol * oP6(OAc) AAB Methanol * oP6(OAc) AAA Acetonitrile * oP6(OAc) AAB Acetonitrile * oP6(OAc) AAA Dimethylsulfoxide * oP6(OAc) AAB Dimethylsulfoxide oP6(OAc) AAA Dichloromethane --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.622457 0.614069 -1.074481 2 6 0 -3.197363 -0.158643 -1.705942 3 6 0 -2.083418 -2.213105 -3.235980 4 6 0 -1.885294 -0.023873 -2.186206 5 6 0 -3.946068 -1.303916 -1.972267 6 6 0 -3.378057 -2.321044 -2.731891 7 6 0 -1.344200 -1.064190 -2.961640 8 1 0 -4.949242 -1.418164 -1.574256 9 1 0 -0.336157 -0.972654 -3.351773 10 1 0 -1.665220 -3.017036 -3.833674 11 6 0 -1.110647 1.209087 -1.907353 12 6 0 0.272915 3.627045 -1.594118 13 6 0 -1.748578 2.448836 -2.088552 14 6 0 0.251405 1.201926 -1.516275 15 6 0 0.927451 2.422815 -1.375802 16 6 0 -1.074746 3.658186 -1.936310 17 1 0 -2.791620 2.458406 -2.390932 18 1 0 1.961136 2.426680 -1.052900 19 1 0 -1.578426 4.608028 -2.085134 20 6 0 1.039735 -0.033557 -1.254664 21 6 0 2.669152 -2.320994 -0.942777 22 6 0 2.272409 -0.143938 -1.918765 23 6 0 0.631113 -1.080030 -0.392672 24 6 0 1.453522 -2.212595 -0.275575 25 6 0 3.071654 -1.266496 -1.751545 26 1 0 2.595939 0.647664 -2.586407 27 1 0 1.162362 -3.005486 0.403425 28 1 0 3.302344 -3.190695 -0.806168 29 6 0 -0.629662 -1.080873 0.392576 30 6 0 -3.070021 -1.270536 1.751351 31 6 0 -1.450457 -2.214622 0.275643 32 6 0 -1.039787 -0.034853 1.254399 33 6 0 -2.272344 -0.146836 1.918441 34 6 0 -2.665964 -2.324617 0.942808 35 1 0 -1.158129 -3.007225 -0.403189 36 1 0 -2.597007 0.644426 2.585933 37 1 0 -3.297920 -3.195242 0.806343 38 6 0 -0.253143 1.201718 1.515928 39 6 0 1.069715 3.659764 1.935874 40 6 0 -0.930809 2.421693 1.375348 41 6 0 1.108877 1.210715 1.907082 42 6 0 1.745154 2.451323 2.088226 43 6 0 -0.277887 3.626803 1.593630 44 1 0 -1.964486 2.424165 1.052399 45 1 0 2.788166 2.462295 2.390662 46 1 0 1.572110 4.610291 2.084679 47 6 0 1.885134 -0.021198 2.186107 48 6 0 3.380924 -2.316290 2.732232 49 6 0 3.197422 -0.154274 1.705971 50 6 0 1.345354 -1.062148 2.961606 51 6 0 2.086086 -2.210040 3.236158 52 6 0 3.947641 -1.298508 1.972520 53 1 0 3.621557 0.618913 1.074448 54 1 0 0.337155 -0.971913 3.351637 55 1 0 1.668913 -3.014461 3.833910 56 1 0 4.951006 -1.411447 1.574621 57 8 0 -4.165307 -3.447735 -3.041669 58 8 0 0.915038 4.852832 -1.367361 59 8 0 4.281321 -1.385981 -2.461506 60 8 0 -4.279564 -1.391693 2.461210 61 8 0 -0.921704 4.851688 1.366800 62 8 0 4.169629 -3.441887 3.042328 63 6 0 -3.895794 -4.628649 -2.386262 64 6 0 -5.333157 -0.582472 2.094588 65 6 0 5.334055 -0.575939 -2.094249 66 6 0 -2.085052 5.146625 2.044265 67 6 0 2.078301 5.149153 -2.044360 68 6 0 3.902315 -4.623029 2.386450 69 8 0 -5.292540 0.210342 1.181433 70 8 0 -3.035872 -4.754164 -1.544166 71 8 0 5.292472 0.216353 -1.180683 72 8 0 3.043170 -4.749593 1.543713 73 8 0 -2.569059 4.446013 2.903396 74 8 0 2.563584 4.449040 -2.903179 75 6 0 -2.639636 6.457093 1.544592 76 1 0 -1.867380 7.232845 1.577725 77 1 0 -3.498174 6.746994 2.152251 78 1 0 -2.946165 6.341419 0.498113 79 6 0 -6.514751 -0.845552 2.994525 80 1 0 -7.359904 -0.232947 2.677015 81 1 0 -6.246207 -0.607278 4.030085 82 1 0 -6.781092 -1.907660 2.959542 83 6 0 4.836183 -5.702013 2.876031 84 1 0 4.633047 -6.631401 2.341921 85 1 0 4.697605 -5.848333 3.953218 86 1 0 5.875442 -5.393469 2.716952 87 6 0 6.516083 -0.837373 -2.994097 88 1 0 6.783798 -1.899139 -2.959148 89 1 0 7.360407 -0.223713 -2.676420 90 1 0 6.247362 -0.599385 -4.029673 91 6 0 -4.828511 -5.708843 -2.875370 92 1 0 -5.868059 -5.402040 -2.714795 93 1 0 -4.623254 -6.638214 -2.342044 94 1 0 -4.691063 -5.854299 -3.952815 95 6 0 2.631021 6.460379 -1.544609 96 1 0 1.857658 7.235031 -1.577528 97 1 0 3.489093 6.751580 -2.152307 98 1 0 2.937856 6.344983 -0.498185 --------------------------------------------------------------------- oP6(OAc) AAB Dichloromethane --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.878749 -4.404988 -1.786159 2 6 0 -2.280563 -3.724057 -1.041158 3 6 0 -3.332603 -1.955826 0.844995 4 6 0 -1.492790 -2.652057 -0.587943 5 6 0 -3.582691 -3.909624 -0.574462 6 6 0 -4.097232 -3.013490 0.359411 7 6 0 -2.036158 -1.781413 0.367601 8 1 0 -4.196285 -4.727127 -0.939286 9 1 0 -1.440727 -0.955138 0.729822 10 1 0 -3.754944 -1.276989 1.579091 11 6 0 -0.117039 -2.463492 -1.116437 12 6 0 2.521140 -2.291059 -2.025277 13 6 0 0.724826 -3.588796 -1.140910 14 6 0 0.389994 -1.215983 -1.571878 15 6 0 1.713329 -1.163522 -2.041445 16 6 0 2.043396 -3.518490 -1.578928 17 1 0 0.340042 -4.532695 -0.767243 18 1 0 2.122552 -0.234971 -2.419616 19 1 0 2.691413 -4.388803 -1.562685 20 6 0 -0.429538 0.031078 -1.594027 21 6 0 -2.080741 2.332338 -1.691438 22 6 0 -1.742388 -0.032689 -2.093236 23 6 0 0.063112 1.287582 -1.156341 24 6 0 -0.772641 2.413975 -1.227226 25 6 0 -2.549642 1.094099 -2.117739 26 1 0 -2.143439 -0.972914 -2.452202 27 1 0 -0.403096 3.368362 -0.868661 28 1 0 -2.723157 3.206003 -1.703781 29 6 0 1.459456 1.503166 -0.687649 30 6 0 4.159011 1.879842 -0.057045 31 6 0 2.264048 2.386124 -1.426273 32 6 0 2.020730 0.847507 0.426394 33 6 0 3.381354 1.024779 0.714469 34 6 0 3.607222 2.592770 -1.118782 35 1 0 1.828457 2.898997 -2.278942 36 1 0 3.827298 0.512077 1.560634 37 1 0 4.217795 3.271907 -1.703193 38 6 0 1.237127 -0.015857 1.352568 39 6 0 -0.069709 -1.733461 3.160825 40 6 0 1.616115 -1.358865 1.460951 41 6 0 0.173426 0.480114 2.146902 42 6 0 -0.449503 -0.397164 3.052103 43 6 0 0.954940 -2.202615 2.345886 44 1 0 2.407147 -1.745830 0.828199 45 1 0 -1.251338 -0.019323 3.679478 46 1 0 -0.568097 -2.405885 3.851893 47 6 0 -0.326931 1.873512 2.044575 48 6 0 -1.332259 4.468008 1.783506 49 6 0 -1.709107 2.104806 1.943271 50 6 0 0.538596 2.980622 2.034649 51 6 0 0.042384 4.277039 1.903021 52 6 0 -2.217918 3.395784 1.810543 53 1 0 -2.391828 1.261500 1.925375 54 1 0 1.608116 2.827756 2.126546 55 1 0 0.710433 5.132793 1.891161 56 1 0 -3.284009 3.568732 1.702648 57 8 0 -5.391052 -3.192565 0.883481 58 8 0 3.831740 -2.179446 -2.522558 59 8 0 -3.852857 0.957435 -2.632850 60 8 0 5.493732 2.062964 0.339298 61 8 0 1.238312 -3.575997 2.365098 62 8 0 -1.845174 5.776289 1.688331 63 6 0 -6.465822 -2.923233 0.063692 64 6 0 6.505211 1.787338 -0.556450 65 6 0 -4.898962 0.993437 -1.733034 66 6 0 2.516050 -3.993343 2.677670 67 6 0 4.857369 -2.166507 -1.597998 68 6 0 -1.919768 6.338617 0.432670 69 8 0 6.322205 1.395349 -1.686294 70 8 0 -6.363723 -2.547630 -1.082072 71 8 0 -4.759748 1.174826 -0.544598 72 8 0 -1.569466 5.774237 -0.578956 73 8 0 3.389135 -3.257797 3.075290 74 8 0 4.681836 -2.242525 -0.402999 75 6 0 2.638538 -5.476255 2.436416 76 1 0 1.779640 -6.009223 2.856168 77 1 0 3.569908 -5.842480 2.871223 78 1 0 2.644041 -5.654339 1.353891 79 6 0 7.841519 2.033847 0.095940 80 1 0 8.637583 1.887685 -0.635661 81 1 0 7.970067 1.337191 0.932536 82 1 0 7.879334 3.049574 0.504037 83 6 0 -2.496309 7.728974 0.525655 84 1 0 -2.536544 8.175497 -0.468982 85 1 0 -1.879541 8.342509 1.191698 86 1 0 -3.501964 7.681873 0.958536 87 6 0 -6.206224 0.738324 -2.437668 88 1 0 -6.184423 1.092689 -3.471419 89 1 0 -7.015253 1.214888 -1.879190 90 1 0 -6.377898 -0.345221 -2.440196 91 6 0 -7.752602 -3.156265 0.814369 92 1 0 -7.769776 -4.172546 1.222663 93 1 0 -8.599824 -3.001821 0.144516 94 1 0 -7.811998 -2.460364 1.659177 95 6 0 6.184259 -2.018230 -2.294095 96 1 0 6.213561 -2.608505 -3.214526 97 1 0 6.984148 -2.318177 -1.614274 98 1 0 6.317773 -0.962152 -2.556499 --------------------------------------------------------------------- oP6(OAc) AAA Acetone --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.569937 0.837629 -1.087244 2 6 0 -3.191123 0.039390 -1.716381 3 6 0 -2.199680 -2.079198 -3.243631 4 6 0 -1.873003 0.095408 -2.195530 5 6 0 -4.005555 -1.060694 -1.980312 6 6 0 -3.497994 -2.110815 -2.737970 7 6 0 -1.394113 -0.975574 -2.970206 8 1 0 -5.013204 -1.116221 -1.581138 9 1 0 -0.382527 -0.943909 -3.360710 10 1 0 -1.829749 -2.906486 -3.841175 11 6 0 -1.026033 1.279286 -1.914535 12 6 0 0.500734 3.607581 -1.592279 13 6 0 -1.586160 2.555688 -2.098609 14 6 0 0.330896 1.188485 -1.516354 15 6 0 1.079501 2.365677 -1.371165 16 6 0 -0.840380 3.721659 -1.942043 17 1 0 -2.625281 2.629293 -2.405587 18 1 0 2.109608 2.306765 -1.041747 19 1 0 -1.284462 4.700483 -2.092622 20 6 0 1.040568 -0.093326 -1.252548 21 6 0 2.525451 -2.476475 -0.935820 22 6 0 2.265724 -0.279720 -1.913642 23 6 0 0.565446 -1.112604 -0.392136 24 6 0 1.316729 -2.293352 -0.272397 25 6 0 2.994279 -1.449315 -1.744382 26 1 0 2.638551 0.489844 -2.581218 27 1 0 0.975041 -3.066324 0.406007 28 1 0 3.104339 -3.383163 -0.798046 29 6 0 -0.696416 -1.037522 0.388038 30 6 0 -3.147489 -1.083007 1.740723 31 6 0 -1.583731 -2.119622 0.266593 32 6 0 -1.045884 0.030113 1.250057 33 6 0 -2.284749 -0.008820 1.910848 34 6 0 -2.805203 -2.157864 0.930837 35 1 0 -1.337994 -2.926764 -0.413574 36 1 0 -2.562947 0.799056 2.579463 37 1 0 -3.488553 -2.988523 0.792236 38 6 0 -0.186371 1.216306 1.515961 39 6 0 1.284342 3.588254 1.943115 40 6 0 -0.786053 2.475987 1.371253 41 6 0 1.171324 1.141308 1.915173 42 6 0 1.882489 2.340101 2.099859 43 6 0 -0.060538 3.638160 1.593012 44 1 0 -1.815581 2.543237 1.041438 45 1 0 2.922564 2.286829 2.407816 46 1 0 1.844293 4.505670 2.094039 47 6 0 1.867643 -0.136665 2.198459 48 6 0 3.212029 -2.523213 2.747675 49 6 0 3.171596 -0.351744 1.725282 50 6 0 1.259831 -1.141825 2.970954 51 6 0 1.924806 -2.334838 3.247417 52 6 0 3.846226 -1.541858 1.993183 53 1 0 3.646902 0.395290 1.098669 54 1 0 0.258001 -0.988070 3.357509 55 1 0 1.454952 -3.111154 3.843185 56 1 0 4.842465 -1.718514 1.600482 57 8 0 -4.351558 -3.189006 -3.043038 58 8 0 1.218086 4.790165 -1.360582 59 8 0 4.194406 -1.647229 -2.452151 60 8 0 -4.362239 -1.134636 2.449777 61 8 0 -0.630371 4.898982 1.362284 62 8 0 3.927276 -3.696757 3.056245 63 6 0 -4.129616 -4.394007 -2.414325 64 6 0 -5.371611 -0.273301 2.077842 65 6 0 5.292805 -0.891659 -2.102490 66 6 0 -1.748418 5.277653 2.072377 67 6 0 2.384054 5.025217 -2.055700 68 6 0 3.572377 -4.863154 2.415647 69 8 0 -5.286613 0.513662 1.162292 70 8 0 -3.255362 -4.579773 -1.598021 71 8 0 5.297587 -0.078029 -1.206576 72 8 0 2.692014 -4.939257 1.588434 73 8 0 -2.245749 4.619764 2.958126 74 8 0 2.809776 4.306806 -2.931639 75 6 0 -2.235004 6.614118 1.572224 76 1 0 -1.415399 7.340446 1.576159 77 1 0 -3.056932 6.963540 2.198875 78 1 0 -2.575899 6.507136 0.535563 79 6 0 -6.568130 -0.473075 2.973670 80 1 0 -7.373540 0.194178 2.663176 81 1 0 -6.287514 -0.266508 4.012700 82 1 0 -6.899823 -1.516079 2.923106 83 6 0 4.443011 -5.996414 2.897706 84 1 0 4.161915 -6.917701 2.385347 85 1 0 4.326970 -6.116367 3.980692 86 1 0 5.495653 -5.762412 2.703176 87 6 0 6.457596 -1.243501 -2.993282 88 1 0 6.674212 -2.314671 -2.915247 89 1 0 7.331703 -0.659871 -2.700644 90 1 0 6.197949 -1.035021 -4.037358 91 6 0 -5.132476 -5.413294 -2.893863 92 1 0 -6.148715 -5.054592 -2.696012 93 1 0 -4.962424 -6.362501 -2.383557 94 1 0 -5.034794 -5.544991 -3.977352 95 6 0 3.022981 6.295232 -1.553814 96 1 0 2.298813 7.116505 -1.574616 97 1 0 3.891158 6.537116 -2.168706 98 1 0 3.331940 6.154299 -0.511227 --------------------------------------------------------------------- oP6(OAc) AAB Acetone --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.950241 -4.397699 -1.764081 2 6 0 -2.333861 -3.707361 -1.018176 3 6 0 -3.336945 -1.917635 0.875973 4 6 0 -1.524800 -2.646793 -0.575973 5 6 0 -3.633926 -3.870198 -0.537074 6 6 0 -4.123038 -2.964496 0.401126 7 6 0 -2.043572 -1.764061 0.382579 8 1 0 -4.264945 -4.679067 -0.891810 9 1 0 -1.430020 -0.948130 0.738726 10 1 0 -3.738584 -1.233153 1.616632 11 6 0 -0.148590 -2.484539 -1.111281 12 6 0 2.493598 -2.349577 -2.012869 13 6 0 0.676865 -3.621935 -1.131771 14 6 0 0.375975 -1.246197 -1.570241 15 6 0 1.701628 -1.210757 -2.034247 16 6 0 1.997432 -3.569922 -1.566647 17 1 0 0.278820 -4.560007 -0.757498 18 1 0 2.123945 -0.287964 -2.412336 19 1 0 2.633244 -4.449117 -1.547744 20 6 0 -0.432763 0.007457 -1.602757 21 6 0 -2.066278 2.318701 -1.726471 22 6 0 -1.735652 -0.047580 -2.128146 23 6 0 0.060783 1.259060 -1.153811 24 6 0 -0.768468 2.390209 -1.230864 25 6 0 -2.532744 1.085861 -2.173018 26 1 0 -2.133655 -0.985189 -2.497803 27 1 0 -0.398450 3.341021 -0.862387 28 1 0 -2.703119 3.196160 -1.754855 29 6 0 1.457345 1.460882 -0.679583 30 6 0 4.162778 1.790869 -0.050475 31 6 0 2.276340 2.328458 -1.420291 32 6 0 2.006643 0.799908 0.436743 33 6 0 3.370038 0.952291 0.724169 34 6 0 3.622821 2.512469 -1.112664 35 1 0 1.850055 2.846782 -2.274354 36 1 0 3.806360 0.435781 1.573053 37 1 0 4.244695 3.180888 -1.697491 38 6 0 1.200800 -0.035164 1.369750 39 6 0 -0.160760 -1.696963 3.188105 40 6 0 1.524110 -1.392889 1.472781 41 6 0 0.165633 0.505014 2.173177 42 6 0 -0.485843 -0.345973 3.083452 43 6 0 0.835085 -2.209048 2.362971 44 1 0 2.290600 -1.811768 0.830423 45 1 0 -1.266092 0.063824 3.717835 46 1 0 -0.681933 -2.348738 3.882105 47 6 0 -0.274751 1.919019 2.072956 48 6 0 -1.166919 4.554555 1.805053 49 6 0 -1.646570 2.211282 1.988366 50 6 0 0.638487 2.987202 2.047043 51 6 0 0.199109 4.303460 1.911671 52 6 0 -2.099100 3.523060 1.851999 53 1 0 -2.366468 1.399020 1.987860 54 1 0 1.701212 2.788547 2.128493 55 1 0 0.904691 5.128229 1.886472 56 1 0 -3.157831 3.743411 1.757844 57 8 0 -5.414564 -3.128780 0.936357 58 8 0 3.807410 -2.258816 -2.506487 59 8 0 -3.814254 0.960528 -2.741590 60 8 0 5.501172 1.949605 0.342985 61 8 0 1.051142 -3.594402 2.375518 62 8 0 -1.622881 5.882832 1.702420 63 6 0 -6.486848 -2.761477 0.152309 64 6 0 6.505347 1.657456 -0.556190 65 6 0 -4.904910 1.061404 -1.902627 66 6 0 2.313582 -4.079435 2.646447 67 6 0 4.830131 -2.252397 -1.579174 68 6 0 -1.661915 6.443860 0.444593 69 8 0 6.310828 1.264243 -1.683927 70 8 0 -6.379983 -2.306442 -0.964257 71 8 0 -4.823837 1.285011 -0.715891 72 8 0 -1.332033 5.858386 -0.562385 73 8 0 3.237416 -3.390617 3.014120 74 8 0 4.648586 -2.307663 -0.383665 75 6 0 2.348849 -5.566472 2.405499 76 1 0 1.484962 -6.053122 2.869108 77 1 0 3.279670 -5.979716 2.797162 78 1 0 2.291686 -5.747435 1.325105 79 6 0 7.847530 1.888807 0.088539 80 1 0 8.638904 1.712695 -0.641492 81 1 0 7.964474 1.207691 0.939363 82 1 0 7.906066 2.912118 0.474876 83 6 0 -2.168809 7.861086 0.528681 84 1 0 -2.198900 8.299123 -0.470052 85 1 0 -1.512663 8.449604 1.179664 86 1 0 -3.169475 7.869305 0.975010 87 6 0 -6.179015 0.814797 -2.668017 88 1 0 -6.097151 1.147583 -3.705939 89 1 0 -7.006828 1.316679 -2.162056 90 1 0 -6.369814 -0.265436 -2.659187 91 6 0 -7.774498 -3.006396 0.896895 92 1 0 -7.838918 -4.059670 1.191381 93 1 0 -8.620843 -2.739116 0.262449 94 1 0 -7.787707 -2.406246 1.813748 95 6 0 6.161578 -2.141450 -2.273200 96 1 0 6.189160 -2.768697 -3.169010 97 1 0 6.955977 -2.421676 -1.578867 98 1 0 6.305649 -1.098307 -2.577804 --------------------------------------------------------------------- oP6(OAc) AAA Methanol --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.648819 0.353929 1.107310 2 6 0 3.163742 -0.388366 1.732110 3 6 0 1.891011 -2.357939 3.250562 4 6 0 1.861465 -0.158476 2.202965 5 6 0 3.823756 -1.586665 2.000033 6 6 0 3.176601 -2.561247 2.752368 7 6 0 1.240673 -1.156915 2.973889 8 1 0 4.818495 -1.775107 1.608983 9 1 0 0.240161 -0.991614 3.359099 10 1 0 1.411110 -3.128973 3.845155 11 6 0 1.180308 1.127444 1.918734 12 6 0 -0.022923 3.637837 1.594458 13 6 0 1.904409 2.318170 2.105363 14 6 0 -0.175546 1.217621 1.516413 15 6 0 -0.760881 2.483886 1.370639 16 6 0 1.320522 3.572978 1.947587 17 1 0 2.943219 2.253367 2.415358 18 1 0 -1.788759 2.562707 1.038145 19 1 0 1.890422 4.484029 2.099755 20 6 0 -1.047385 0.040940 1.248341 21 6 0 -2.829296 -2.128064 0.925249 22 6 0 -2.287449 0.014648 1.907502 23 6 0 -0.707886 -1.029780 0.386218 24 6 0 -1.606518 -2.102305 0.262789 25 6 0 -3.161363 -1.050233 1.735537 26 1 0 -2.557832 0.824841 2.576488 27 1 0 -1.368343 -2.911445 -0.417683 28 1 0 -3.521498 -2.951163 0.785216 29 6 0 0.554379 -1.118041 -0.391993 30 6 0 2.980934 -1.481177 -1.741897 31 6 0 1.292697 -2.306930 -0.271601 32 6 0 1.041744 -0.103792 -1.251508 33 6 0 2.265379 -0.303592 -1.911544 34 6 0 2.500068 -2.503163 -0.933766 35 1 0 0.941889 -3.076094 0.406493 36 1 0 2.647117 0.461849 -2.578790 37 1 0 3.069232 -3.415994 -0.795816 38 6 0 0.346801 1.186070 -1.515514 39 6 0 -0.795558 3.732513 -1.941631 40 6 0 1.108172 2.354787 -1.368263 41 6 0 -1.008342 1.292300 -1.915917 42 6 0 -1.553985 2.574939 -2.100180 43 6 0 0.543543 3.603165 -1.589592 44 1 0 2.136950 2.284436 -1.036807 45 1 0 -2.591781 2.660362 -2.408547 46 1 0 -1.228595 4.716271 -2.092147 47 6 0 -1.867899 0.117916 -2.198506 48 6 0 -3.515666 -2.071119 -2.741961 49 6 0 -3.186891 0.075879 -1.720335 50 6 0 -1.400027 -0.957754 -2.973421 51 6 0 -2.217026 -2.052781 -3.247563 52 6 0 -4.012638 -1.015666 -1.984605 53 1 0 -3.557440 0.878349 -1.091647 54 1 0 -0.388048 -0.936589 -3.363644 55 1 0 -1.855638 -2.883527 -3.845499 56 1 0 -5.020915 -1.061061 -1.585710 57 8 0 3.877839 -3.743308 3.060025 58 8 0 -0.578561 4.904794 1.362659 59 8 0 -4.377218 -1.090675 2.443127 60 8 0 4.179051 -1.693170 -2.448708 61 8 0 1.274424 4.777110 -1.355792 62 8 0 -4.380740 -3.140121 -3.046311 63 6 0 3.505061 -4.906548 2.423899 64 6 0 5.284753 -0.946176 -2.103598 65 6 0 -5.375479 -0.213739 2.077601 66 6 0 2.439426 5.002310 -2.055358 67 6 0 -1.690723 5.297455 2.074016 68 6 0 -4.165219 -4.350659 -2.426106 69 8 0 5.297085 -0.126789 -1.212894 70 8 0 2.618626 -4.973370 1.602231 71 8 0 -5.279744 0.579791 1.168690 72 8 0 -3.286088 -4.549065 -1.617890 73 8 0 2.852620 4.282599 -2.936489 74 8 0 -2.193752 4.646396 2.961858 75 6 0 3.095272 6.262621 -1.551318 76 1 0 2.380474 7.092188 -1.565227 77 1 0 3.963258 6.497261 -2.169281 78 1 0 3.407453 6.113639 -0.510822 79 6 0 6.446213 -1.315210 -2.991544 80 1 0 7.324357 -0.733950 -2.706412 81 1 0 6.186921 -1.117606 -4.037777 82 1 0 6.656204 -2.386724 -2.900778 83 6 0 -5.181605 -5.357616 -2.902732 84 1 0 -5.015549 -6.311674 -2.400221 85 1 0 -5.095407 -5.483033 -3.987921 86 1 0 -6.192548 -4.990945 -2.692698 87 6 0 -6.575341 -0.406581 2.970263 88 1 0 -6.922586 -1.443766 2.905852 89 1 0 -7.370559 0.276364 2.667747 90 1 0 -6.292566 -0.217738 4.012041 91 6 0 4.365682 -6.049039 2.901688 92 1 0 5.418586 -5.831133 2.690357 93 1 0 4.064769 -6.969468 2.399134 94 1 0 4.263632 -6.160393 3.986935 95 6 0 -2.162582 6.638771 1.573221 96 1 0 -1.335163 7.356191 1.578454 97 1 0 -2.981441 6.997139 2.198826 98 1 0 -2.503027 6.535493 0.536067 --------------------------------------------------------------------- oP6(OAc) AAB Methanol --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.944470 -4.399914 -1.766299 2 6 0 -2.328488 -3.710212 -1.020040 3 6 0 -3.332394 -1.923038 0.876406 4 6 0 -1.520972 -2.648057 -0.578748 5 6 0 -3.627431 -3.875916 -0.536808 6 6 0 -4.116808 -2.971728 0.402695 7 6 0 -2.040207 -1.766465 0.380649 8 1 0 -4.257236 -4.686314 -0.890291 9 1 0 -1.427558 -0.949645 0.736356 10 1 0 -3.733830 -1.240123 1.618657 11 6 0 -0.145023 -2.484131 -1.114211 12 6 0 2.497458 -2.346169 -2.014547 13 6 0 0.681426 -3.620835 -1.135332 14 6 0 0.378720 -1.245004 -1.571822 15 6 0 1.704621 -1.207904 -2.035084 16 6 0 2.002114 -3.567371 -1.569651 17 1 0 0.284137 -4.559703 -0.762314 18 1 0 2.126119 -0.284362 -2.412288 19 1 0 2.638355 -4.446244 -1.551621 20 6 0 -0.431121 0.007944 -1.604309 21 6 0 -2.065349 2.318575 -1.730653 22 6 0 -1.732956 -0.047604 -2.132410 23 6 0 0.060803 1.259524 -1.153655 24 6 0 -0.768855 2.390335 -1.231646 25 6 0 -2.530153 1.085718 -2.179030 26 1 0 -2.129475 -0.985308 -2.503493 27 1 0 -0.400061 3.341033 -0.861639 28 1 0 -2.702601 3.195717 -1.760664 29 6 0 1.456402 1.461878 -0.676894 30 6 0 4.160072 1.794351 -0.041798 31 6 0 2.276176 2.330305 -1.415779 32 6 0 2.003828 0.801120 0.440392 33 6 0 3.366423 0.954907 0.730990 34 6 0 3.621793 2.515475 -1.105160 35 1 0 1.851320 2.848454 -2.270650 36 1 0 3.801180 0.439351 1.581282 37 1 0 4.244308 3.184784 -1.688337 38 6 0 1.196628 -0.034506 1.371788 39 6 0 -0.166349 -1.696906 3.188571 40 6 0 1.518684 -1.392649 1.473396 41 6 0 0.161374 0.505620 2.175185 42 6 0 -0.490628 -0.345652 3.084866 43 6 0 0.828883 -2.209142 2.362762 44 1 0 2.284244 -1.811705 0.830077 45 1 0 -1.270984 0.063889 3.719248 46 1 0 -0.688148 -2.348825 3.881952 47 6 0 -0.279296 1.919547 2.074580 48 6 0 -1.172500 4.554532 1.803999 49 6 0 -1.651307 2.211239 1.990329 50 6 0 0.633515 2.988110 2.047584 51 6 0 0.193650 4.304073 1.910912 52 6 0 -2.104338 3.522742 1.852538 53 1 0 -2.370980 1.398740 1.992065 54 1 0 1.696327 2.790131 2.129324 55 1 0 0.898949 5.129048 1.884958 56 1 0 -3.163194 3.742858 1.759055 57 8 0 -5.407092 -3.140651 0.939585 58 8 0 3.811007 -2.254158 -2.508837 59 8 0 -3.810072 0.961188 -2.751562 60 8 0 5.497556 1.954812 0.353891 61 8 0 1.042568 -3.594904 2.373659 62 8 0 -1.629421 5.882270 1.699970 63 6 0 -6.480043 -2.759026 0.163573 64 6 0 6.502974 1.658344 -0.542633 65 6 0 -4.902757 1.059971 -1.915321 66 6 0 2.304466 -4.083169 2.639899 67 6 0 4.835027 -2.252525 -1.583245 68 6 0 -1.660672 6.445264 0.442846 69 8 0 6.309252 1.257504 -1.667894 70 8 0 -6.373654 -2.286411 -0.945904 71 8 0 -4.824119 1.277697 -0.727157 72 8 0 -1.324140 5.861158 -0.562873 73 8 0 3.231581 -3.396241 3.003661 74 8 0 4.655043 -2.309997 -0.387473 75 6 0 2.335520 -5.570207 2.399508 76 1 0 1.470269 -6.054384 2.863066 77 1 0 3.265193 -5.985995 2.791225 78 1 0 2.278098 -5.751206 1.319125 79 6 0 7.844340 1.896566 0.100942 80 1 0 8.636660 1.709781 -0.625382 81 1 0 7.959398 1.227637 0.961571 82 1 0 7.903195 2.925297 0.472661 83 6 0 -2.168840 7.861945 0.525660 84 1 0 -2.195002 8.300710 -0.472858 85 1 0 -1.515544 8.450325 1.179639 86 1 0 -3.171300 7.869343 0.967908 87 6 0 -6.175451 0.819093 -2.684680 88 1 0 -6.089977 1.154192 -3.721523 89 1 0 -7.003111 1.322167 -2.179666 90 1 0 -6.369644 -0.260563 -2.678969 91 6 0 -7.767007 -3.013981 0.905666 92 1 0 -7.835591 -4.073445 1.176143 93 1 0 -8.613612 -2.728863 0.279401 94 1 0 -7.775293 -2.434897 1.835977 95 6 0 6.165644 -2.143702 -2.279079 96 1 0 6.192089 -2.774822 -3.172218 97 1 0 6.961033 -2.421018 -1.584759 98 1 0 6.309112 -1.101919 -2.588481 --------------------------------------------------------------------- oP6(OAc) AAA Acetonitrile --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.557280 0.877632 -1.092629 2 6 0 -3.186306 0.075206 -1.721127 3 6 0 -2.215354 -2.053243 -3.247991 4 6 0 -1.867206 0.117652 -2.198970 5 6 0 -4.011588 -1.016681 -1.985464 6 6 0 -3.514070 -2.072068 -2.742575 7 6 0 -1.398820 -0.957892 -2.973754 8 1 0 -5.019940 -1.062448 -1.586790 9 1 0 -0.386779 -0.936385 -3.363800 10 1 0 -1.853534 -2.883865 -3.845829 11 6 0 -1.008062 1.292285 -1.916155 12 6 0 0.543048 3.603577 -1.589131 13 6 0 -1.554044 2.574785 -2.100401 14 6 0 0.347015 1.186403 -1.515452 15 6 0 1.108008 2.355326 -1.367848 16 6 0 -0.796007 3.732565 -1.941509 17 1 0 -2.591804 2.659954 -2.408951 18 1 0 2.136708 2.285244 -1.036092 19 1 0 -1.229335 4.716208 -2.091928 20 6 0 1.042300 -0.103288 -1.251453 21 6 0 2.501341 -2.502221 -0.933713 22 6 0 2.265976 -0.302744 -1.911528 23 6 0 0.555206 -1.117698 -0.391969 24 6 0 1.293926 -2.306340 -0.271512 25 6 0 2.981860 -1.480139 -1.741937 26 1 0 2.647454 0.462781 -2.578826 27 1 0 0.943419 -3.075583 0.406650 28 1 0 3.070843 -3.414869 -0.795886 29 6 0 -0.707302 -1.029936 0.385927 30 6 0 -3.161314 -1.051366 1.734342 31 6 0 -1.605438 -2.102845 0.262222 32 6 0 -1.047550 0.040629 1.247953 33 6 0 -2.287830 0.013830 1.906673 34 6 0 -2.828463 -2.129089 0.924210 35 1 0 -1.366635 -2.911901 -0.418129 36 1 0 -2.558731 0.823876 2.575611 37 1 0 -3.520319 -2.952452 0.783977 38 6 0 -0.176226 1.217597 1.516439 39 6 0 1.319037 3.573370 1.948094 40 6 0 -0.761876 2.483686 1.370431 41 6 0 1.179496 1.127807 1.919293 42 6 0 1.903213 2.318730 2.106141 43 6 0 -0.024308 3.637857 1.594485 44 1 0 -1.789623 2.562202 1.037465 45 1 0 2.941942 2.254238 2.416468 46 1 0 1.888665 4.484577 2.100353 47 6 0 1.860802 -0.157968 2.203771 48 6 0 3.175846 -2.560807 2.753110 49 6 0 3.163212 -0.387725 1.733238 50 6 0 1.239904 -1.156488 2.974518 51 6 0 1.890196 -2.357525 3.251196 52 6 0 3.823169 -1.586076 2.001095 53 1 0 3.648396 0.354717 1.108689 54 1 0 0.239316 -0.991235 3.359556 55 1 0 1.410192 -3.128615 3.845624 56 1 0 4.817972 -1.774520 1.610203 57 8 0 -4.378785 -3.141366 -3.046733 58 8 0 1.273416 4.777722 -1.354831 59 8 0 4.179878 -1.691891 -2.448968 60 8 0 -4.377470 -1.092579 2.441276 61 8 0 -0.580079 4.904657 1.362277 62 8 0 3.877086 -3.742926 3.060406 63 6 0 -4.161580 -4.352460 -2.428173 64 6 0 -5.374944 -0.213758 2.078036 65 6 0 5.285577 -0.944852 -2.103965 66 6 0 -1.693114 5.297029 2.072377 67 6 0 2.438903 5.003320 -2.053416 68 6 0 3.502696 -4.906558 2.425935 69 8 0 -5.278247 0.582533 1.171641 70 8 0 -3.280928 -4.551266 -1.621702 71 8 0 5.297864 -0.125341 -1.213359 72 8 0 2.614595 -4.973740 1.606078 73 8 0 -2.196731 4.645981 2.959926 74 8 0 2.852882 4.283887 -2.934436 75 6 0 -2.165249 6.637858 1.570612 76 1 0 -1.337780 7.355208 1.573920 77 1 0 -2.983421 6.997051 2.196644 78 1 0 -2.506968 6.533248 0.533994 79 6 0 -6.575446 -0.408791 2.969331 80 1 0 -7.369041 0.277621 2.670425 81 1 0 -6.292667 -0.226768 4.012302 82 1 0 -6.925061 -1.444789 2.898653 83 6 0 4.363963 -6.048909 2.902825 84 1 0 4.061635 -6.969684 2.401757 85 1 0 4.264307 -6.159271 3.988394 86 1 0 5.416463 -5.831543 2.688935 87 6 0 6.447072 -1.314077 -2.991756 88 1 0 6.658184 -2.385224 -2.899155 89 1 0 7.324747 -0.731513 -2.707846 90 1 0 6.187266 -1.118589 -4.038246 91 6 0 -5.178559 -5.359281 -2.903753 92 1 0 -6.188952 -4.994969 -2.686931 93 1 0 -5.008589 -6.314946 -2.405623 94 1 0 -5.097924 -5.480356 -3.989834 95 6 0 3.094153 6.263593 -1.548581 96 1 0 2.379088 7.092930 -1.562216 97 1 0 3.962238 6.498854 -2.166170 98 1 0 3.406109 6.114136 -0.508083 --------------------------------------------------------------------- oP6(OAc) AAB Acetonitrile --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.942766 -4.400568 -1.766574 2 6 0 -2.326979 -3.711004 -1.020294 3 6 0 -3.331360 -1.924319 0.876409 4 6 0 -1.519902 -2.648431 -0.579189 5 6 0 -3.625718 -3.877373 -0.536729 6 6 0 -4.115311 -2.973466 0.402926 7 6 0 -2.039383 -1.767065 0.380288 8 1 0 -4.255185 -4.688137 -0.889987 9 1 0 -1.427033 -0.949972 0.735889 10 1 0 -3.732898 -1.241683 1.618868 11 6 0 -0.144019 -2.484026 -1.114676 12 6 0 2.498455 -2.345216 -2.014935 13 6 0 0.682765 -3.620494 -1.135896 14 6 0 0.379397 -1.244706 -1.572102 15 6 0 1.705311 -1.207158 -2.035310 16 6 0 2.003443 -3.566615 -1.570187 17 1 0 0.285750 -4.559540 -0.763044 18 1 0 2.126518 -0.283444 -2.412424 19 1 0 2.639879 -4.445346 -1.552311 20 6 0 -0.430786 0.008021 -1.604579 21 6 0 -2.065374 2.318377 -1.731412 22 6 0 -1.732467 -0.047776 -2.133056 23 6 0 0.060746 1.259666 -1.153697 24 6 0 -0.769089 2.390336 -1.231895 25 6 0 -2.529802 1.085440 -2.179978 26 1 0 -2.128661 -0.985556 -2.504309 27 1 0 -0.400591 3.341071 -0.861686 28 1 0 -2.702782 3.195401 -1.761706 29 6 0 1.456140 1.462267 -0.676452 30 6 0 4.159415 1.795534 -0.040133 31 6 0 2.275993 2.330921 -1.414989 32 6 0 2.003253 0.801635 0.441050 33 6 0 3.365668 0.955852 0.732294 34 6 0 3.621415 2.516466 -1.103764 35 1 0 1.851376 2.848963 -2.270043 36 1 0 3.800161 0.440523 1.582862 37 1 0 4.244005 3.185978 -1.686637 38 6 0 1.195891 -0.034216 1.372116 39 6 0 -0.167115 -1.696930 3.188602 40 6 0 1.517964 -1.392372 1.473521 41 6 0 0.160485 0.505725 2.175446 42 6 0 -0.491492 -0.345690 3.085017 43 6 0 0.828136 -2.209030 2.362727 44 1 0 2.283486 -1.811338 0.830104 45 1 0 -1.271962 0.063689 3.719359 46 1 0 -0.688930 -2.348950 3.881874 47 6 0 -0.280491 1.919551 2.074717 48 6 0 -1.174355 4.554268 1.803618 49 6 0 -1.652581 2.210876 1.990357 50 6 0 0.632044 2.988352 2.047641 51 6 0 0.191852 4.304181 1.910720 52 6 0 -2.105937 3.522245 1.852292 53 1 0 -2.372054 1.398194 1.992347 54 1 0 1.694900 2.790686 2.129532 55 1 0 0.896946 5.129328 1.884721 56 1 0 -3.164846 3.742109 1.758787 57 8 0 -5.405379 -3.143334 0.940058 58 8 0 3.811896 -2.252816 -2.509462 59 8 0 -3.809497 0.960861 -2.753033 60 8 0 5.496693 1.956500 0.356031 61 8 0 1.041687 -3.594817 2.373373 62 8 0 -1.631682 5.881831 1.699344 63 6 0 -6.478471 -2.759531 0.165356 64 6 0 6.502418 1.659140 -0.539879 65 6 0 -4.902432 1.059344 -1.917137 66 6 0 2.303585 -4.083361 2.638903 67 6 0 4.836253 -2.252081 -1.584292 68 6 0 -1.661700 6.445155 0.442345 69 8 0 6.308958 1.256735 -1.664635 70 8 0 -6.372210 -2.284168 -0.942989 71 8 0 -4.824087 1.276423 -0.728808 72 8 0 -1.323859 5.861381 -0.563148 73 8 0 3.231091 -3.396565 3.002040 74 8 0 4.656696 -2.310113 -0.388462 75 6 0 2.334255 -5.570390 2.398575 76 1 0 1.468786 -6.054339 2.861947 77 1 0 3.263749 -5.986435 2.790449 78 1 0 2.277028 -5.751370 1.318175 79 6 0 7.843576 1.898712 0.103575 80 1 0 8.636131 1.710013 -0.621994 81 1 0 7.958259 1.232034 0.965989 82 1 0 7.902412 2.928414 0.472617 83 6 0 -2.170369 7.861646 0.524944 84 1 0 -2.195825 8.300572 -0.473520 85 1 0 -1.517767 8.450105 1.179545 86 1 0 -3.173193 7.868683 0.966367 87 6 0 -6.174960 0.819067 -2.686930 88 1 0 -6.088962 1.153964 -3.723787 89 1 0 -7.002525 1.322664 -2.182279 90 1 0 -6.369774 -0.260478 -2.681097 91 6 0 -7.765296 -3.016089 0.907090 92 1 0 -7.834398 -4.076419 1.174034 93 1 0 -8.611973 -2.728435 0.282083 94 1 0 -7.772893 -2.440124 1.839334 95 6 0 6.166632 -2.143475 -2.280597 96 1 0 6.192800 -2.775157 -3.173350 97 1 0 6.962292 -2.420331 -1.586410 98 1 0 6.309903 -1.101887 -2.590725 --------------------------------------------------------------------- oP6(OAc) AAA Dimethylsulfoxide --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.555579 0.881899 -1.099777 2 6 0 -3.184393 0.078226 -1.726584 3 6 0 -2.213165 -2.052576 -3.250033 4 6 0 -1.864367 0.118792 -2.202061 5 6 0 -4.010377 -1.013050 -1.991353 6 6 0 -3.512678 -2.069729 -2.746563 7 6 0 -1.395952 -0.957850 -2.975337 8 1 0 -5.019539 -1.057505 -1.594531 9 1 0 -0.383288 -0.937728 -3.363835 10 1 0 -1.851263 -2.883966 -3.846740 11 6 0 -1.004216 1.292511 -1.918450 12 6 0 0.549459 3.601891 -1.590075 13 6 0 -1.548286 2.575665 -2.103835 14 6 0 0.350183 1.185018 -1.515825 15 6 0 1.112522 2.352977 -1.367604 16 6 0 -0.788957 3.732520 -1.944278 17 1 0 -2.585524 2.662162 -2.413758 18 1 0 2.140638 2.281696 -1.034262 19 1 0 -1.220867 4.716664 -2.095474 20 6 0 1.043360 -0.105532 -1.250487 21 6 0 2.498204 -2.506666 -0.930657 22 6 0 2.267192 -0.307222 -1.909550 23 6 0 0.553905 -1.118746 -0.390936 24 6 0 1.290609 -2.308543 -0.269416 25 6 0 2.981084 -1.485716 -1.738946 26 1 0 2.650280 0.457354 -2.576988 27 1 0 0.938420 -3.076917 0.408864 28 1 0 3.066246 -3.420153 -0.792239 29 6 0 -0.709214 -1.028571 0.385704 30 6 0 -3.164648 -1.045415 1.731863 31 6 0 -1.609134 -2.099910 0.261384 32 6 0 -1.048499 0.042797 1.247131 33 6 0 -2.289324 0.018221 1.904870 34 6 0 -2.832882 -2.123834 0.922139 35 1 0 -1.371104 -2.909480 -0.418625 36 1 0 -2.559259 0.828807 2.573502 37 1 0 -3.526203 -2.945894 0.781395 38 6 0 -0.175540 1.218474 1.515995 39 6 0 1.323227 3.571997 1.948024 40 6 0 -0.758925 2.485460 1.368683 41 6 0 1.179585 1.126663 1.920388 42 6 0 1.905129 2.316449 2.107378 43 6 0 -0.019631 3.638501 1.592928 44 1 0 -1.786148 2.565562 1.034441 45 1 0 2.943448 2.250409 2.418752 46 1 0 1.894262 4.482319 2.100272 47 6 0 1.858252 -0.160217 2.206115 48 6 0 3.167502 -2.565997 2.756456 49 6 0 3.160631 -0.392715 1.736867 50 6 0 1.234632 -1.157273 2.976576 51 6 0 1.882025 -2.359728 3.253833 52 6 0 3.817678 -1.592580 2.005161 53 1 0 3.647926 0.348850 1.112897 54 1 0 0.234132 -0.989787 3.360877 55 1 0 1.399859 -3.129656 3.847995 56 1 0 4.812342 -1.783401 1.615052 57 8 0 -4.378127 -3.138320 -3.050787 58 8 0 1.281091 4.775100 -1.355038 59 8 0 4.179091 -1.700331 -2.444959 60 8 0 -4.381475 -1.085323 2.437469 61 8 0 -0.573179 4.906007 1.359257 62 8 0 3.866035 -3.749724 3.063377 63 6 0 -4.161189 -4.350094 -2.433440 64 6 0 -5.374165 -0.197997 2.081694 65 6 0 5.284895 -0.951517 -2.104080 66 6 0 -1.685142 5.301337 2.069263 67 6 0 2.447255 4.999470 -2.052749 68 6 0 3.485142 -4.913718 2.433414 69 8 0 -5.273124 0.605576 1.182184 70 8 0 -3.279962 -4.550057 -1.627823 71 8 0 5.297480 -0.127658 -1.217454 72 8 0 2.592893 -4.980091 1.617948 73 8 0 -2.189545 4.652181 2.957846 74 8 0 2.860751 4.279730 -2.933844 75 6 0 -2.154782 6.642535 1.566332 76 1 0 -1.326538 7.359003 1.572190 77 1 0 -2.974192 7.002557 2.190258 78 1 0 -2.493615 6.538545 0.528729 79 6 0 -6.575770 -0.394355 2.971117 80 1 0 -7.365742 0.298717 2.678041 81 1 0 -6.292199 -0.222750 4.015639 82 1 0 -6.930778 -1.427862 2.891499 83 6 0 4.345388 -6.057451 2.908642 84 1 0 4.036479 -6.978912 2.412878 85 1 0 4.252846 -6.163595 3.995244 86 1 0 5.397143 -5.844577 2.686664 87 6 0 6.445954 -1.324927 -2.990591 88 1 0 6.656793 -2.395713 -2.893415 89 1 0 7.323904 -0.741391 -2.709549 90 1 0 6.185827 -1.133870 -4.037824 91 6 0 -5.178968 -5.355924 -2.909208 92 1 0 -6.189187 -4.989949 -2.694509 93 1 0 -5.011078 -6.311302 -2.409826 94 1 0 -5.096627 -5.478408 -3.995021 95 6 0 3.103915 6.258586 -1.547059 96 1 0 2.390066 7.088960 -1.561186 97 1 0 3.972905 6.492766 -2.163782 98 1 0 3.414652 6.108412 -0.506303 --------------------------------------------------------------------- oP6(OAc) AAB Dimethylsulfoxide --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.937563 -4.402530 -1.767296 2 6 0 -2.322381 -3.713417 -1.020922 3 6 0 -3.328232 -1.928279 0.876587 4 6 0 -1.516568 -2.649723 -0.580183 5 6 0 -3.620596 -3.881676 -0.536565 6 6 0 -4.110871 -2.978631 0.403548 7 6 0 -2.036794 -1.769104 0.379598 8 1 0 -4.249086 -4.693426 -0.889328 9 1 0 -1.425283 -0.951316 0.735058 10 1 0 -3.730119 -1.246521 1.619684 11 6 0 -0.140869 -2.483853 -1.115706 12 6 0 2.501517 -2.342336 -2.015887 13 6 0 0.686980 -3.619557 -1.137246 14 6 0 0.381458 -1.243921 -1.572637 15 6 0 1.707383 -1.204941 -2.035730 16 6 0 2.007603 -3.564348 -1.571537 17 1 0 0.290846 -4.559153 -0.764864 18 1 0 2.127647 -0.280686 -2.412594 19 1 0 2.644688 -4.442605 -1.554147 20 6 0 -0.429907 0.008027 -1.605130 21 6 0 -2.066114 2.317192 -1.733046 22 6 0 -1.731122 -0.048735 -2.134684 23 6 0 0.060245 1.259939 -1.153555 24 6 0 -0.770396 2.389995 -1.232176 25 6 0 -2.529174 1.083967 -2.182305 26 1 0 -2.126187 -0.986799 -2.506465 27 1 0 -0.402962 3.340905 -0.861356 28 1 0 -2.704156 3.193742 -1.763979 29 6 0 1.455080 1.463523 -0.675146 30 6 0 4.157303 1.799442 -0.035882 31 6 0 2.274886 2.332928 -1.412868 32 6 0 2.001599 0.803373 0.442893 33 6 0 3.363536 0.959015 0.735705 34 6 0 3.619787 2.519737 -1.100189 35 1 0 1.850704 2.850584 -2.268369 36 1 0 3.797525 0.444399 1.586976 37 1 0 4.242379 3.189892 -1.682350 38 6 0 1.194058 -0.033185 1.373194 39 6 0 -0.168603 -1.696940 3.188997 40 6 0 1.516507 -1.391297 1.474132 41 6 0 0.158154 0.506080 2.176342 42 6 0 -0.493573 -0.345831 3.085649 43 6 0 0.826839 -2.208502 2.362995 44 1 0 2.281972 -1.809875 0.830418 45 1 0 -1.274457 0.062961 3.719845 46 1 0 -0.690303 -2.349321 3.882008 47 6 0 -0.283955 1.919534 2.075246 48 6 0 -1.180154 4.553330 1.802674 49 6 0 -1.656313 2.209578 1.990595 50 6 0 0.627609 2.989169 2.047938 51 6 0 0.186260 4.304540 1.910315 52 6 0 -2.110828 3.520480 1.851753 53 1 0 -2.375072 1.396245 1.993330 54 1 0 1.690625 2.792577 2.130266 55 1 0 0.890623 5.130301 1.884191 56 1 0 -3.169925 3.739439 1.758188 57 8 0 -5.400376 -3.151122 0.941246 58 8 0 3.814588 -2.248712 -2.511216 59 8 0 -3.808137 0.958816 -2.756913 60 8 0 5.494059 1.961982 0.361357 61 8 0 1.040339 -3.594288 2.373174 62 8 0 -1.638859 5.880314 1.697659 63 6 0 -6.473814 -2.761441 0.170073 64 6 0 6.500512 1.662118 -0.532969 65 6 0 -4.902022 1.056881 -1.922358 66 6 0 2.302473 -4.083316 2.636268 67 6 0 4.839992 -2.250217 -1.587334 68 6 0 -1.665674 6.444438 0.440959 69 8 0 6.307641 1.255158 -1.656216 70 8 0 -6.367840 -2.278536 -0.935116 71 8 0 -4.824883 1.272473 -0.733605 72 8 0 -1.324174 5.861561 -0.563874 73 8 0 3.231048 -3.396653 2.997226 74 8 0 4.661772 -2.309757 -0.391326 75 6 0 2.332156 -5.570389 2.396555 76 1 0 1.466915 -6.053723 2.860963 77 1 0 3.261836 -5.986752 2.787653 78 1 0 2.273803 -5.751765 1.316282 79 6 0 7.841175 1.905684 0.109878 80 1 0 8.634294 1.711383 -0.613584 81 1 0 7.954908 1.245665 0.977493 82 1 0 7.899998 2.938207 0.471012 83 6 0 -2.175982 7.860315 0.522883 84 1 0 -2.199539 8.299634 -0.475453 85 1 0 -1.525425 8.449140 1.179193 86 1 0 -3.179820 7.866181 0.961991 87 6 0 -6.173797 0.818094 -2.693777 88 1 0 -6.086326 1.153486 -3.730334 89 1 0 -7.001542 1.322107 -2.189843 90 1 0 -6.369561 -0.261287 -2.688757 91 6 0 -7.760299 -3.022419 0.910724 92 1 0 -7.830683 -4.084997 1.168261 93 1 0 -8.607142 -2.728129 0.289048 94 1 0 -7.766190 -2.454773 1.848056 95 6 0 6.169592 -2.141933 -2.285131 96 1 0 6.195129 -2.775536 -3.176555 97 1 0 6.966194 -2.416915 -1.591307 98 1 0 6.311844 -1.100962 -2.597732 ---------------------------------------------------------------------