LKU21-V1, Si31C26O39H84 , Relax atom position 1.0 13.40000000 0.00000000 0.00000000 0.00000000 13.40000000 0.00000000 0.00000000 0.00000000 13.40000000 Si C O H 31 26 39 84 Direct 0.12977773 0.15995500 0.02156786 # 1 Si1 0.36631207 0.02689204 0.36454882 # 2 Si2 0.09089390 0.37670404 0.10674434 # 3 Si3 0.26089167 0.36469481 0.27092424 # 4 Si4 0.17023001 0.10562023 0.47441334 # 5 Si5 0.37760492 0.10588674 0.95246896 # 6 Si6 0.22380688 0.33356221 0.44198765 # 7 Si7 0.51971290 0.27892060 0.85794877 # 8 Si8 0.12485027 0.55146937 0.97710497 # 9 Si9 0.35536083 0.46840655 0.42695014 # 10 Si10 0.12105524 0.95781522 0.17255538 # 11 Si11 0.31979728 0.88879499 0.18441136 # 12 Si12 0.33483526 0.62573386 0.01191901 # 13 Si14 0.18777128 0.92601111 0.62935267 # 14 Si15 0.36902266 0.94350449 0.78300856 # 15 Si16 0.56204447 0.01551972 0.06351352 # 16 Si17 0.94841903 0.15086054 0.37339350 # 17 Si18 0.64098543 0.41742180 0.12998036 # 18 Si19 0.86357460 0.36212678 0.23512689 # 19 Si20 0.54376379 0.12219537 0.47926629 # 20 Si21 0.00851799 0.08122688 0.79621921 # 21 Si22 0.73136916 0.35411484 0.76296148 # 22 Si23 0.94904188 0.33082879 0.76978421 # 23 Si24 0.55298500 0.59734311 0.99463294 # 24 Si25 0.79931679 0.52799856 0.36212956 # 25 Si26 0.54120178 0.80457406 0.12337151 # 26 Si27 0.90920501 0.94880121 0.23891432 # 27 Si28 0.56383633 0.57536919 0.46552791 # 28 Si29 0.01401058 0.62104343 0.77241377 # 29 Si30 0.57685017 0.98794633 0.67869701 # 30 Si31 0.01200258 0.85290626 0.77014677 # 31 Si32 0.12144501 0.09664307 0.14937984 # 32 C10 0.26521542 0.19351875 0.97588199 # 33 C15 0.05007048 0.09269000 0.92886957 # 34 C3 0.34444878 0.02158265 0.22802256 # 35 C4 0.21082325 0.88862166 0.09296012 # 36 C23 0.23221018 0.73306066 0.58932301 # 37 C18 0.88580140 0.22847217 0.27462946 # 38 C5 0.97187974 0.41017342 0.16047090 # 39 C25 0.77214271 0.38373536 0.12403764 # 40 C11 0.93160956 0.18692183 0.73150803 # 41 C22 0.93610712 0.50577018 0.74589409 # 42 C19 0.65856371 0.56648351 0.35959718 # 43 C2 0.05846923 0.87390446 0.64218510 # 44 C13 0.58652360 0.65049112 0.86947538 # 45 C26 0.08814992 0.32794457 0.78064831 # 46 C27 0.46808020 0.31547535 0.73461131 # 47 C28 0.56101257 0.31589734 0.17305971 # 48 C29 0.55534923 0.25889630 0.49600399 # 49 C30 0.11080129 0.41057500 0.47856675 # 50 C31 0.26346564 0.79510542 0.27767509 # 51 C32 0.84537833 0.82668589 0.24444804 # 52 C33 0.44652590 0.91854668 0.40171512 # 53 C34 0.70094226 0.48411504 0.72600674 # 54 C35 0.57690154 0.02400811 0.20139518 # 55 C36 0.08311806 0.61354588 0.09731102 # 56 C37 0.70404224 0.01862551 0.72343570 # 57 C38 0.07834252 0.26363736 0.06595225 # 58 O3 0.31910232 0.46826222 0.30694841 # 59 O4 0.19048961 0.39265145 0.17626763 # 60 O6 0.25290812 0.04138542 0.41135233 # 61 O7 0.06280833 0.12147524 0.41024992 # 62 O8 0.15588975 0.03225021 0.56991217 # 63 O9 0.45892498 0.17899319 0.89249347 # 64 O10 0.21435960 0.21969710 0.49633487 # 65 O11 0.49830108 0.36213415 0.95006979 # 66 O12 0.64177621 0.30114056 0.83129527 # 67 O13 0.10878318 0.43076382 0.99465266 # 68 O17 0.42882143 0.83702069 0.15956600 # 69 O21 0.31732511 0.56017887 0.50061320 # 70 O23 0.81708523 0.56723049 0.48189638 # 71 O24 0.31787066 0.60927676 0.13219742 # 72 O26 0.25273518 0.83649579 0.57649090 # 73 O27 0.33611391 0.01861334 0.87541362 # 74 O28 0.48002257 0.98359551 0.75118004 # 75 O29 0.26839552 0.96022769 0.71463607 # 76 O30 0.24560792 0.56731537 0.95006308 # 77 O31 0.06253147 0.60649504 0.88592373 # 78 O32 0.57934024 0.88927468 0.04281361 # 79 O33 0.64127829 0.08145919 0.00953516 # 80 O35 0.80839370 0.39742430 0.34411327 # 81 O36 0.44266696 0.11679608 0.40622386 # 82 O40 0.54138632 0.06371575 0.58779367 # 83 O41 0.83936279 0.34575946 0.82872312 # 84 O46 0.44100000 0.04916963 0.04085127 # 85 O48 0.60689115 0.51276289 0.06751937 # 86 O49 0.87190189 0.56792211 0.27919575 # 87 O50 0.54665541 0.69500993 0.06745920 # 88 O51 0.90440709 0.04680439 0.30227675 # 89 O52 0.00257914 0.92223244 0.17194174 # 90 O53 0.47611976 0.49607869 0.42368393 # 91 O56 0.51225215 0.68786608 0.48203664 # 92 O57 0.96028092 0.73839485 0.77265953 # 93 O58 0.95519902 0.96401684 0.79421445 # 94 O60 0.58671550 0.86793645 0.64637216 # 95 O62 0.43709271 0.56913912 0.97276245 # 96 O64 0.09624672 0.63033624 0.69807014 # 97 H1 0.56111286 0.60479438 0.80708435 # 98 H2 0.53554359 0.71498436 0.87442026 # 99 H3 0.66151114 0.68040573 0.85575693 # 100 H4 0.10874522 0.29513970 0.70748404 # 101 H5 0.12360900 0.40082731 0.78809687 # 102 H6 0.11513922 0.27504200 0.83689613 # 103 H7 0.44442769 0.39399295 0.73488623 # 104 H9 0.52703218 0.30713649 0.67871009 # 105 H10 0.40411338 0.27010103 0.71026673 # 106 H11 0.56363741 0.26495877 0.10716929 # 107 H13 0.59421148 0.27636960 0.23661771 # 108 H14 0.48285167 0.33380130 0.18787315 # 109 H15 0.33523125 0.29111589 0.22956565 # 110 H16 0.55631361 0.29538767 0.42247283 # 111 H17 0.48876336 0.28559359 0.53552375 # 112 H18 0.62215151 0.28300060 0.53704209 # 113 H19 0.88713526 0.14872277 0.46580628 # 114 H20 0.05210289 0.40934172 0.42124791 # 115 H21 0.08030520 0.37893311 0.54807843 # 116 H22 0.13093335 0.48851863 0.49400070 # 117 H23 0.28238288 0.70114838 0.64602496 # 118 H24 0.24339147 0.69503247 0.51812956 # 119 H25 0.15535702 0.71860478 0.61304733 # 120 H26 0.32416128 0.75208259 0.31369713 # 121 H28 0.21863862 0.82792581 0.33761944 # 122 H29 0.21696594 0.74046988 0.23669439 # 123 H30 0.85667746 0.79685603 0.32060498 # 124 H31 0.76437050 0.83046147 0.23105192 # 125 H32 0.88304393 0.77776004 0.19088725 # 126 H33 0.60040770 0.79501955 0.21579026 # 127 H34 0.46707543 0.91830623 0.48128227 # 128 H35 0.41753019 0.84374639 0.38624125 # 129 H36 0.51696389 0.92539843 0.36030560 # 130 H37 0.75559887 0.51231040 0.67220856 # 131 H39 0.62837854 0.48248776 0.68801617 # 132 H40 0.69651816 0.53619530 0.78888754 # 133 H41 0.62878139 0.07659571 0.42272808 # 134 H42 0.65517523 0.00432893 0.21719237 # 135 H43 0.56208833 0.09818415 0.23269730 # 136 H44 0.52986669 0.97119455 0.24117429 # 137 H45 0.10422726 0.07338712 0.74058813 # 138 H46 0.11146401 0.57564557 0.16411177 # 139 H47 0.10818984 0.69131051 0.10087411 # 140 H48 0.00125813 0.61540468 0.10209027 # 141 H49 0.14145444 0.94597913 0.28067186 # 142 H50 0.71127147 0.09535281 0.75133777 # 143 H51 0.72715202 0.96741400 0.78319574 # 144 H52 0.75460749 0.01007073 0.65924596 # 145 H53 0.59989890 0.54305572 0.56489547 # 146 H54 0.36444961 0.61498408 0.50160876 # 147 H55 0.88277873 0.55465136 0.51107516 # 148 H111 0.37737327 0.83625047 0.80869784 # 149 H57 0.33993116 0.66000678 0.17911593 # 150 H115 0.42975136 0.36207523 0.97589143 # 151 H59 0.33683429 0.73352467 0.98612291 # 152 H119 0.09406898 0.84734350 0.84589757 # 153 H61 0.65164576 0.85200366 0.61585247 # 154 H123 0.74575975 0.29190871 0.67127637 # 155 H63 0.53654317 0.73571860 0.53140242 # 156 H127 0.18626905 0.13596244 0.18115822 # 157 H65 0.28709632 0.26460052 0.01279303 # 158 H131 0.09555642 0.02271394 0.92741638 # 159 H198 0.40427931 0.05455204 0.18356169 # 160 H266 0.22215149 0.93108279 0.02356382 # 161 H335 0.90713236 0.18845465 0.20582509 # 162 H405 0.93967133 0.40669361 0.08435077 # 163 H476 0.81202213 0.43082386 0.06987950 # 164 H548 0.94899343 0.17482640 0.65149940 # 165 H621 0.87645669 0.50922415 0.80199738 # 166 H695 0.65963626 0.63922818 0.32044903 # 167 H770 0.00931295 0.92911431 0.60671929 # 168 H846 0.05469463 0.12754849 0.18598623 # 169 H77 0.25228918 0.21415767 0.89644703 # 170 H155 0.98534030 0.07098429 0.97555085 # 171 H234 0.28096882 0.06968084 0.21086915 # 172 H314 0.18851852 0.81214120 0.07403949 # 173 H395 0.81128825 0.19831356 0.29563664 # 174 H477 0.96687500 0.48945195 0.18276230 # 175 H560 0.76648561 0.30918428 0.08674769 # 176 H644 0.85224825 0.16819340 0.73996705 # 177 H729 0.89856383 0.51708817 0.67344149 # 178 H815 0.62018430 0.51458059 0.30694407 # 179 H902 0.05433525 0.80509284 0.59840236 # 180 H990