X-Sun-Data-Type: default X-Sun-Data-Description: default X-Sun-Data-Name: table_2 X-Sun-Charset: us-ascii X-Sun-Content-Lines: 578 TITL Experimental I 1 SPACEGROUP Pbca CELL 5.309 12.648 14.544 90.000 90.000 90.000 ATOM O -0.02470 0.70144 0.38244 ATOM C1 -0.14154 0.61934 0.33591 ATOM H1 -0.28526 0.63938 0.30067 ATOM C2 -0.00852 0.53080 0.35076 ATOM C3 0.06744 0.41512 0.34519 ATOM H3A 0.12260 0.38817 0.28194 ATOM H3B -0.05464 0.36423 0.37148 ATOM C4 0.29429 0.44438 0.41033 ATOM H4A 0.46126 0.43332 0.38417 ATOM H4B 0.29275 0.41094 0.47138 ATOM C5 0.19614 0.55685 0.40819 ATOM C6 0.18382 0.66029 0.42678 ATOM H6 0.28044 0.70893 0.46247 TITL Experimental I 2 SPACEGROUP P21/c CELL 4.954 9.845 9.679 90.000 90.568 90.000 ATOM C1 0.95920 0.32091 0.00660 ATOM C2 0.77360 0.35112 0.10330 ATOM C3 0.59360 0.43665 0.19610 ATOM C4 0.48240 0.29832 0.25610 ATOM C5 0.67640 0.22770 0.15870 ATOM C6 0.80580 0.12520 0.09480 ATOM O 0.98210 0.18150 0.00010 ATOM H1 1.08293 0.36906 -0.05789 ATOM H3A 0.69000 0.49116 0.26400 ATOM H3B 0.45959 0.49138 0.14764 ATOM H4A 0.51756 0.28444 0.35429 ATOM H4B 0.29043 0.28251 0.23616 ATOM H6 0.81035 0.02770 0.09274 TITL CRYSCA I 1 SPACEGROUP P212121 CELL 7.2021 7.9088 7.9786 90.000 90.000 90.000 ATOM O1 0.61301 0.18796 0.66307 ATOM C2 0.49888 0.21701 0.52939 ATOM C3 0.44582 0.07053 0.45779 ATOM C4 0.53313 -0.06175 0.55355 ATOM C5 0.63125 0.01643 0.67458 ATOM C6 0.33380 -0.06176 0.35620 ATOM C7 0.46552 -0.19640 0.42625 ATOM H8 0.46977 0.34287 0.50229 ATOM H9 0.34060 -0.04627 0.22691 ATOM H10 0.19624 -0.07514 0.39355 ATOM H11 0.56661 -0.23721 0.34243 ATOM H12 0.39943 -0.29998 0.48001 ATOM H13 0.71484 -0.02848 0.77110 TITL CRYSCA I 2 SPACEGROUP P212121 CELL 7.3460 7.5623 8.3783 90.000 90.000 90.000 ATOM O1 0.37128 0.46394 0.31902 ATOM C2 0.34951 0.48308 0.48001 ATOM C3 0.35796 0.32534 0.55432 ATOM C4 0.38739 0.19606 0.43080 ATOM C5 0.39413 0.28706 0.29272 ATOM C6 0.38394 0.18223 0.68480 ATOM C7 0.36344 0.04363 0.55268 ATOM H8 0.33021 0.61134 0.52149 ATOM H9 0.28187 0.17924 0.77076 ATOM H10 0.51094 0.18367 0.73963 ATOM H11 0.23685 -0.01781 0.54908 ATOM H12 0.46619 -0.05092 0.55001 ATOM H13 0.41282 0.24843 0.17472 TITL CRYSCA I 3 SPACEGROUP P21 CELL 5.1004 7.9263 5.7485 90.000 94.976 90.000 ATOM O1 0.31349 0.14994 -0.03752 -0.268680 ATOM C2 0.46765 0.01920 0.04783 0.067280 ATOM C3 0.36727 -0.05236 0.23324 0.006950 ATOM C4 0.13098 0.04024 0.26820 0.006950 ATOM C5 0.10937 0.15960 0.10084 0.067280 ATOM C6 0.34383 -0.15217 0.46238 0.033830 ATOM C7 0.06085 -0.08681 0.45819 0.033830 ATOM H8 0.63436 -0.00618 -0.03829 0.016640 ATOM H9 0.35965 -0.28232 0.44552 0.002920 ATOM H10 0.46816 -0.11046 0.60366 0.006720 ATOM H11 -0.08248 -0.17456 0.40201 0.006720 ATOM H12 0.01414 -0.03152 0.61338 0.002920 ATOM H13 -0.02896 0.25377 0.05986 0.016640 TITL DMAREL I 1 SPACEGROUP P21 CELL 6.084870 7.811194 5.439376 90.000000 97.390740 90.000000 ATOM O1 0.012106 0.142573 -0.290221 ATOM C1 -0.066207 0.011825 -0.448315 ATOM C2 -0.239419 -0.063058 -0.353740 ATOM C5 -0.268695 0.023427 -0.132023 ATOM C6 -0.112871 0.149321 -0.096041 ATOM H6 -0.064839 0.247691 0.038633 ATOM H1 0.020683 -0.004183 -0.606919 ATOM C3 -0.430128 -0.185465 -0.332506 ATOM C4 -0.462977 -0.088796 -0.084815 ATOM H2 -0.569929 -0.175123 -0.478602 ATOM H3 -0.384483 -0.319937 -0.308016 ATOM H4 -0.436156 -0.167963 0.081305 ATOM H5 -0.621484 -0.023217 -0.089600 TITL DMAREL I 2 SPACEGROUP P21/c CELL 8.707496 5.420314 12.467059 90.000000 120.831677 90.000000 ATOM O1 -0.412563 -0.095107 -0.289745 ATOM C1 -0.404989 -0.271837 -0.366496 ATOM C2 -0.289703 -0.189810 -0.402086 ATOM C5 -0.224690 0.043050 -0.346009 ATOM C6 -0.301411 0.098194 -0.277308 ATOM H6 -0.297735 0.246700 -0.218785 ATOM H1 -0.487449 -0.431351 -0.382323 ATOM C3 -0.181274 -0.187865 -0.466291 ATOM C4 -0.108465 0.072362 -0.403484 ATOM H2 -0.079200 -0.330547 -0.436071 ATOM H3 -0.258943 -0.184524 -0.568093 ATOM H4 -0.144499 0.224414 -0.469392 ATOM H5 0.035219 0.078029 -0.337498 TITL DMAREL I 3 SPACEGROUP P-1 CELL 6.323677 5.431903 8.060828 74.403375 96.988952 105.117685 ATOM O1 -0.318035 -0.158540 -0.345715 ATOM C1 -0.205690 0.102247 -0.389999 ATOM C2 -0.004043 0.122402 -0.305523 ATOM C5 0.008342 -0.131733 -0.206789 ATOM C6 -0.185856 -0.301773 -0.233107 ATOM H6 -0.258778 -0.508885 -0.190529 ATOM H1 -0.295034 0.231417 -0.478003 ATOM C3 0.226681 0.248586 -0.246542 ATOM C4 0.240647 -0.035607 -0.136290 ATOM H2 0.343478 0.334094 -0.347527 ATOM H3 0.237769 0.390494 -0.170684 ATOM H4 0.259850 -0.056005 0.002658 ATOM H5 0.365359 -0.112194 -0.174304 TITL MOLPAK I 1 SPACEGROUP P21/c CELL 8.4581 5.3676 12.8565 90.0000 59.3255 90.0000 ATOM H1 -0.34247 -0.26181 0.03684 ATOM C2 -0.38603 -0.09642 0.09526 ATOM H3 -0.53625 -0.10074 0.15374 ATOM C4 -0.30597 0.15922 0.02577 ATOM C5 -0.27917 -0.04448 0.15910 ATOM H6 -0.21638 0.14082 -0.07260 ATOM C7 -0.20755 0.18418 0.09695 ATOM H8 -0.41016 0.30188 0.04431 ATOM C9 -0.21278 -0.07795 0.23434 ATOM C10 -0.09978 0.28293 0.13625 ATOM O11 -0.10210 0.12279 0.22093 ATOM H12 -0.22431 -0.21626 0.29929 ATOM H13 -0.01622 0.44824 0.11868 TITL MOLPAK I 2 SPACEGROUP P21 CELL 6.6824 5.3949 7.0996 90.0000 90.0011 90.0000 ATOM H1 -0.13628 0.28435 -0.23932 ATOM C2 -0.06897 0.12392 -0.31035 ATOM H3 -0.13628 0.10601 -0.45079 ATOM C4 -0.06896 -0.12393 -0.18964 ATOM C5 0.15887 0.11086 -0.30399 ATOM H6 -0.13628 -0.10602 -0.04922 ATOM C7 0.15887 -0.11084 -0.19602 ATOM H8 -0.13628 -0.28435 -0.26067 ATOM C9 0.35219 0.17493 -0.33519 ATOM C10 0.35218 -0.17495 -0.16480 ATOM O11 0.47246 -0.00002 -0.24999 ATOM H12 0.43215 0.32212 -0.40687 ATOM H13 0.43214 -0.32213 -0.09313 TITL MOLPAK I 3 SPACEGROUP P21/n CELL 5.4560 7.1258 13.0595 90.0000 89.9994 90.0000 ATOM H1 0.28113 0.26108 -0.32468 ATOM C2 0.12269 0.19007 -0.29024 ATOM H3 0.10535 0.05012 -0.32468 ATOM C4 -0.12269 0.30994 -0.29023 ATOM C5 0.10975 0.19639 -0.17365 ATOM H6 -0.10536 0.44988 -0.32468 ATOM C7 -0.10974 0.30361 -0.17365 ATOM H8 -0.28113 0.23893 -0.32468 ATOM C9 0.17320 0.16540 -0.07473 ATOM C10 -0.17320 0.33461 -0.07474 ATOM O11 0.00000 0.25000 -0.01320 ATOM H12 0.31894 0.09420 -0.03382 ATOM H13 -0.31893 0.40580 -0.03383 TITL MPA I 1 CELL 12.5026 14.1044 5.1254 90.0 90.0 90.0 SPACEGROUP Pbca ATOM H10 -0.06960 0.02864 0.20573 ATOM H4 -0.11328 0.11544 0.59512 ATOM C5 -0.06635 0.14985 0.47169 ATOM C6 -0.03762 0.09275 0.21553 ATOM C1 0.05242 0.14727 0.53573 ATOM C3 0.07813 0.09619 0.30655 ATOM C2 0.18372 0.08209 0.30694 ATOM C4 0.14351 0.16201 0.66552 ATOM H3 0.23590 0.05122 0.19230 ATOM H9 0.16452 0.19307 0.82869 ATOM O1 0.22438 0.12226 0.52643 ATOM H7 -0.05283 0.12704 0.05111 ATOM H1 -0.09646 0.21375 0.44013 TITL MPA I 2 CELL 5.1135 6.8645 6.6383 90.0 81.67 90.0 SPACEGROUP P21 ATOM H10 0.47841 0.26976 1.16885 ATOM H4 0.87569 0.07762 1.12573 ATOM C5 0.89154 0.20424 1.05360 ATOM C6 0.63020 0.33064 1.08197 ATOM C1 0.86546 0.19574 0.82839 ATOM C3 0.63164 0.30882 0.85377 ATOM C2 0.55523 0.32795 0.67080 ATOM C4 0.92106 0.15102 0.63109 ATOM H3 0.40959 0.39168 0.61542 ATOM H9 1.05887 0.07766 0.54495 ATOM O1 0.73174 0.23160 0.53347 ATOM H7 0.65287 0.46532 1.12991 ATOM H1 1.04976 0.27337 1.08683 TITL MSI-PP I 1 SPACEGROUP Pbca CELL 5.3723 12.5699 15.1308 90.0000 90.0000 90.0000 ATOM C1 0.28949 -0.04533 0.59289 ATOM C2 0.20073 0.06411 0.59655 ATOM C3 -0.00204 0.04211 0.64326 ATOM C4 0.04676 -0.07204 0.64885 ATOM C5 0.21158 0.17172 0.57907 ATOM C6 -0.13419 0.13463 0.65854 ATOM O7 0.00241 0.21316 0.61825 ATOM H8 0.28999 -0.07820 0.52617 ATOM H9 0.46377 -0.05702 0.62847 ATOM H10 -0.09021 -0.12023 0.61369 ATOM H11 0.08488 -0.09966 0.71590 ATOM H12 0.34566 0.21139 0.54449 ATOM H13 -0.29725 0.14302 0.69232 TITL MSI-PP I 2 SPACEGROUP P212121 CELL 11.5557 8.1120 5.4123 90.0000 90.0000 90.0000 ATOM C1 0.26757 0.29138 0.29748 ATOM C2 0.36983 0.38439 0.37111 ATOM C3 0.38601 0.30260 0.58071 ATOM C4 0.28702 0.19287 0.54805 ATOM C5 0.45422 0.50341 0.34417 ATOM C6 0.48198 0.36430 0.70128 ATOM O7 0.52241 0.48776 0.55061 ATOM H8 0.18915 0.36610 0.29454 ATOM H9 0.28111 0.21822 0.13084 ATOM H10 0.21900 0.21118 0.68529 ATOM H11 0.31179 0.06411 0.52241 ATOM H12 0.46355 0.58479 0.20196 ATOM H13 0.51555 0.32595 0.86587 TITL MSI-PP I 3 SPACEGROUP Pna21 CELL 7.8168 5.4893 11.9865 90.0000 90.0000 90.0000 ATOM C1 0.11022 0.62656 0.14077 ATOM C2 0.15963 0.59020 0.02462 ATOM C3 0.07543 0.38162 0.01295 ATOM C4 0.00813 0.37809 0.12651 ATOM C5 0.24019 0.64996 -0.07417 ATOM C6 0.09773 0.29379 -0.09393 ATOM O7 0.19966 0.46337 -0.14568 ATOM H8 0.21775 0.61513 0.19852 ATOM H9 0.02920 0.78600 0.15300 ATOM H10 0.05732 0.22873 0.17730 ATOM H11 -0.13069 0.39800 0.12975 ATOM H12 0.31347 0.79958 -0.09058 ATOM H13 0.04857 0.13773 -0.12721 TITL UPACK I 1 SPACEGROUP C2/c CELL 25.02902 7.34132 5.30382 90.000 76.234 90.000 ATOM O1 0.290639 0.260756 0.247745 ATOM C1 0.331459 0.176923 0.332203 ATOM H1 0.319132 0.109662 0.515620 ATOM C2 0.312121 0.340484 0.014899 ATOM H2 0.283604 0.411820 -0.070475 ATOM C3 0.378374 0.201996 0.153650 ATOM C4 0.365968 0.307580 -0.048369 ATOM C5 0.439235 0.190685 0.019984 ATOM H51 0.454432 0.055609 -0.039827 ATOM H52 0.466772 0.254513 0.122714 ATOM C6 0.425369 0.310253 -0.204142 ATOM H61 0.432656 0.244527 -0.391773 ATOM H62 0.444648 0.443118 -0.227450 TITL UPACK I 2 SPACEGROUP P21/c CELL 19.47799 5.32133 7.42984 90.000 37.820 90.000 ATOM O1 0.077649 -0.013082 0.147085 ATOM C1 0.127232 -0.187525 0.151345 ATOM H1 0.074446 -0.336046 0.307227 ATOM C2 0.154453 0.162825 -0.059370 ATOM H2 0.124773 0.310602 -0.082768 ATOM C3 0.234217 -0.122358 -0.049345 ATOM C4 0.251783 0.100854 -0.185453 ATOM C5 0.354949 -0.132164 -0.234794 ATOM H51 0.402804 -0.293246 -0.377825 ATOM H52 0.365931 -0.109003 -0.113913 ATOM C6 0.374931 0.115023 -0.389522 ATOM H61 0.433061 0.093671 -0.620574 ATOM H62 0.398824 0.277130 -0.360106 TITL UPACK I 3 SPACEGROUP Pbca CELL 12.46769 14.39024 5.27593 90.000 90.000 90.000 ATOM O1 0.238184 0.377355 0.532819 ATOM C1 0.319281 0.339508 0.669773 ATOM H1 0.296296 0.307050 0.843726 ATOM C2 0.278851 0.415882 0.318581 ATOM H2 0.221984 0.448271 0.195402 ATOM C3 0.410596 0.353568 0.543497 ATOM C4 0.384517 0.402496 0.319049 ATOM C5 0.529806 0.351224 0.480948 ATOM H51 0.563750 0.282945 0.449408 ATOM H52 0.580878 0.388918 0.611242 ATOM C6 0.500365 0.405975 0.230525 ATOM H61 0.516806 0.368965 0.056362 ATOM H62 0.534612 0.474876 0.217073 TITL UPACK/Ab-initio I 1 CELL 5.320 8.268 5.252 90.000 91.288 90.000 SPACEGROUP P21 ATOM O1 0.49702 -0.13781 0.20366 ATOM C1 0.42044 -0.02521 0.06511 ATOM H1 0.50835 -0.01406 -0.12382 ATOM C2 0.38716 -0.13499 0.41018 ATOM H2 0.44262 -0.22873 0.55211 ATOM C3 0.24465 0.05734 0.18441 ATOM C4 0.22563 -0.01277 0.41047 ATOM C5 0.04690 0.18553 0.23385 ATOM H3 -0.12474 0.17051 0.11213 ATOM H4 0.12567 0.30990 0.23705 ATOM C6 0.02751 0.10379 0.50458 ATOM H5 -0.15478 0.04318 0.53904 ATOM H6 0.10198 0.17922 0.66381 TITL UPACK/Ab-initio I 2 CELL 5.868 5.250 17.043 90.000 64.034 90.000 SPACEGROUP P21/c ATOM O1 0.06653 0.26714 0.31650 ATOM C1 0.17680 0.47645 0.30462 ATOM H1 0.16042 0.60457 0.25567 ATOM C2 0.09983 0.14250 0.37275 ATOM H2 0.00918 -0.04827 0.38882 ATOM C3 0.29033 0.49426 0.35675 ATOM C4 0.24101 0.27678 0.40081 ATOM C5 0.44672 0.60468 0.39995 ATOM H3 0.35604 0.77289 0.44137 ATOM H4 0.64939 0.63044 0.35396 ATOM C6 0.38828 0.34562 0.45225 ATOM H5 0.26470 0.36530 0.52318 ATOM H6 0.55586 0.22079 0.43545 TITL UPACK/Ab-initio I 3 CELL 10.416 5.226 8.536 90.000 90.000 90.000 SPACEGROUP Pca21 ATOM O1 0.35072 -0.00182 0.09398 ATOM C1 0.45365 0.11891 0.09098 ATOM H1 0.52115 0.07213 -0.00559 ATOM C2 0.28569 0.06580 0.20917 ATOM H2 0.19206 -0.03229 0.22530 ATOM C3 0.45803 0.27861 0.21169 ATOM C4 0.34766 0.24757 0.28716 ATOM C5 0.50955 0.48078 0.32322 ATOM H3 0.52217 0.67001 0.26664 ATOM H4 0.59389 0.40902 0.38956 ATOM C6 0.37764 0.44666 0.41167 ATOM H5 0.31456 0.61768 0.40654 ATOM H6 0.38743 0.36229 0.53006 TITLE Zip-Promet I 1 SPACEGROUP Pbca CELL 14.336 5.182 12.554 90.00 90.00 90.00 ATOM O1 0.1194 -0.0161 -0.2178 ATOM C2 0.0778 0.1974 -0.1766 ATOM C3 0.1612 -0.1498 -0.1378 ATOM H4 0.1963 -0.3223 -0.1614 ATOM H5 0.0426 0.3173 -0.2327 ATOM C6 0.1464 -0.0226 -0.0469 ATOM C7 0.0931 0.1993 -0.0718 ATOM C8 0.0902 0.2894 0.0436 ATOM C9 0.1499 0.0412 0.0713 ATOM H10 0.0216 0.2934 0.0796 ATOM H11 0.1252 0.4705 0.0596 ATOM H12 0.2186 0.0817 0.1029 ATOM H13 0.1150 -0.0954 0.1231 TITLE Zip-Promet I 2 SPACEGROUP P-1 CELL 5.344 6.846 7.399 84.86 71.96 66.96 ATOM O1 0.2283 -0.4436 0.2568 ATOM C2 0.3840 -0.3246 0.1778 ATOM C3 -0.0492 -0.3131 0.3303 ATOM H4 -0.1920 -0.3904 0.3966 ATOM H5 0.6071 -0.4118 0.1152 ATOM C6 -0.0696 -0.1132 0.2980 ATOM C7 0.2076 -0.1204 0.2005 ATOM C8 0.1065 0.1199 0.1891 ATOM C9 -0.2034 0.1281 0.2983 ATOM H10 0.1309 0.1803 0.0470 ATOM H11 0.1898 0.1948 0.2663 ATOM H12 -0.2959 0.2076 0.4374 ATOM H13 -0.3547 0.1930 0.2179 TITLE Zip-Promet I 3 SPACEGROUP P21/c CELL 8.764 5.268 12.138 90.00 123.69 90.00 ATOM O1 -0.3482 -0.1927 -0.0257 ATOM C2 -0.3910 0.0248 -0.0974 ATOM C3 -0.2277 -0.3293 -0.0391 ATOM H4 -0.1844 -0.5051 0.0133 ATOM H5 -0.4854 0.1473 -0.0939 ATOM C6 -0.1946 -0.2001 -0.1183 ATOM C7 -0.2990 0.0263 -0.1555 ATOM C8 -0.2302 0.1177 -0.2396 ATOM C9 -0.1137 -0.1353 -0.1980 ATOM H10 -0.1494 0.2901 -0.2056 ATOM H11 -0.3340 0.1342 -0.3445 ATOM H12 -0.1512 -0.2625 -0.2793 ATOM H13 0.0335 -0.1067 -0.1404 TITL FlexCryst I 1 SPACEGROUP P212121 CELL 4.211 7.460 18.571 90.000 90.000 90.000 ATOM C1 0.24624 -0.04430 0.22023 ATOM C2 0.31357 -0.10916 0.10783 ATOM C3 0.30682 0.02918 0.15651 ATOM C4 0.25650 -0.25777 0.14511 ATOM O1 0.21194 -0.22548 0.21652 ATOM C5 0.38305 0.00876 0.04458 ATOM C6 0.37494 0.17101 0.10166 ATOM H1 0.22630 0.03228 0.26994 ATOM H2 0.24657 -0.39077 0.12105 ATOM H3 0.19025 0.01118 0.00453 ATOM H4 0.61753 -0.01649 0.02037 ATOM H5 0.17734 0.26588 0.09420 ATOM H6 0.60470 0.23837 0.10997 TITL FlexCryst I 2 SPACEGROUP P21/c CELL 12.728 4.211 15.231 90.000 45.000 90.000 ATOM C1 -0.28028 0.18104 0.15978 ATOM C2 -0.31488 0.24837 0.31942 ATOM C3 -0.20882 0.24162 0.19204 ATOM C4 -0.44394 0.19130 0.35633 ATOM O1 -0.42931 0.14674 0.25962 ATOM C5 -0.20680 0.31785 0.32769 ATOM C6 -0.08241 0.30974 0.17832 ATOM H1 -0.22541 0.16110 0.06388 ATOM H2 -0.54975 0.18137 0.45342 ATOM H3 -0.19805 0.12505 0.37109 ATOM H4 -0.22358 0.55233 0.36803 ATOM H5 -0.00278 0.11214 0.13653 ATOM H6 -0.02816 0.53950 0.13347 TITL FlexCryst I 3 SPACEGROUP P21/c CELL 10.817 4.150 14.414 90.000 123.690 90.000 ATOM C1 -0.07342 -0.33285 0.11835 ATOM C2 -0.31176 -0.27777 0.00981 ATOM C3 -0.18258 -0.27619 0.01301 ATOM C4 -0.27276 -0.33514 0.11342 ATOM O1 -0.12344 -0.37221 0.18591 ATOM C5 -0.40956 -0.21134 -0.11265 ATOM C6 -0.25806 -0.20927 -0.10889 ATOM H1 0.04325 -0.34626 0.14731 ATOM H2 -0.35180 -0.35071 0.13754 ATOM H3 -0.46647 0.02312 -0.13238 ATOM H4 -0.48556 -0.41129 -0.16066 ATOM H5 -0.22850 0.02643 -0.12638 ATOM H6 -0.24770 -0.40790 -0.15480 TITL PackStar I 1 SPACEGROUP P212121 CELL 7.100 7.130 10.180 90.000 90.000 90.000 ATOM H1 0.54132 0.37786 -0.01461 ATOM C1 0.54159 0.37741 0.09032 ATOM C2 0.41204 0.37858 0.18539 ATOM C6 0.21933 0.38064 0.25070 ATOM C3 0.50879 0.37688 0.30690 ATOM C7 0.32750 0.37875 0.38651 ATOM C4 0.69297 0.37475 0.28046 ATOM H4 0.82056 0.37298 0.33605 ATOM O5 0.71417 0.37506 0.14785 ATOM H61 0.13588 0.50545 0.23336 ATOM H62 0.13285 0.25806 0.23283 ATOM H71 0.30248 0.25509 0.44587 ATOM H72 0.30551 0.50249 0.44637 TITL PackStar I 2 SPACEGROUP Pna21 CELL 7.870 12.130 5.630 90.000 90.000 90.000 ATOM H1 0.17725 0.19070 0.40666 ATOM C1 0.23296 0.16396 0.24352 ATOM C2 0.23138 0.07213 0.11278 ATOM C6 0.18871 -0.04497 0.03658 ATOM C3 0.33456 0.09139 -0.08882 ATOM C7 0.30404 -0.02342 -0.18874 ATOM C4 0.39440 0.19409 -0.07192 ATOM H4 0.47503 0.24630 -0.17510 ATOM O5 0.33264 0.23911 0.13141 ATOM H61 0.23460 -0.10939 0.15346 ATOM H62 0.05602 -0.06003 -0.00322 ATOM H71 0.23692 -0.02626 -0.35667 ATOM H72 0.41549 -0.07562 -0.19995 TITL PackStar I 3 SPACEGROUP Cc CELL 6.471 12.327 7.432 90.000 66.355 90.000 ATOM H1 0.13584 0.40391 0.20352 ATOM C1 0.07351 0.36158 0.11014 ATOM C2 0.04724 0.25806 0.07078 ATOM C6 0.05334 0.13487 0.07988 ATOM C3 -0.04738 0.25747 -0.07097 ATOM C7 -0.05243 0.13423 -0.07856 ATOM C4 -0.07455 0.36065 -0.11165 ATOM H4 -0.13723 0.40222 -0.20556 ATOM O5 -0.00080 0.42496 -0.00116 ATOM H61 0.22017 0.09933 0.03040 ATOM H62 -0.05304 0.09933 0.21990 ATOM H71 -0.21894 0.09829 -0.02862 ATOM H72 0.05429 0.09830 -0.21811 TITL Rancel I 1 SPACEGROUP P-1 CELL 5.404 7.562 6.786 83.697 81.240 106.554 ATOM H1 1.01411 0.36049 0.15056 ATOM C1 0.80624 0.31030 0.20424 ATOM C2 0.64345 0.27952 0.38212 ATOM C6 0.55187 0.27007 0.60747 ATOM C3 0.38375 0.21049 0.34827 ATOM C7 0.26156 0.19291 0.56973 ATOM C4 0.39974 0.20226 0.15143 ATOM H4 0.26462 0.16127 0.05299 ATOM O5 0.65831 0.26327 0.06211 ATOM H6 0.61125 0.17285 0.70507 ATOM H6 0.59594 0.40342 0.66084 ATOM H7 0.14056 0.28238 0.60165 ATOM H7 0.15587 0.05181 0.64587 TITL Rancel I 2 SPACEGROUP Pbca CELL 10.305 13.335 7.585 90.000 90.000 90.000 ATOM H1 0.03548 0.42428 0.15752 ATOM C1 0.12898 0.39542 0.12411 ATOM C2 0.18264 0.30482 0.10642 ATOM C6 0.19479 0.19115 0.10429 ATOM C3 0.31398 0.31929 0.05839 ATOM C7 0.34159 0.20726 0.05060 ATOM C4 0.33454 0.41797 0.04893 ATOM H4 0.41451 0.46595 0.01890 ATOM O5 0.22148 0.46515 0.08909 ATOM H6 0.18085 0.15459 0.23047 ATOM H6 0.13661 0.15313 0.00581 ATOM H7 0.36689 0.17841 -0.07841 ATOM H7 0.41113 0.17987 0.14625 TITL Rancel I 3 SPACEGROUP P212121 CELL 12.487 9.705 4.123 90.000 90.000 90.000 ATOM H1 0.29719 0.46305 -0.09386 ATOM C1 0.33801 0.36831 -0.04816 ATOM C2 0.43124 0.33064 0.08343 ATOM C6 0.54018 0.34313 0.24582 ATOM C3 0.43671 0.18514 0.06935 ATOM C7 0.54635 0.18052 0.23015 ATOM C4 0.34666 0.14061 -0.07007 ATOM H4 0.31306 0.04318 -0.13440 ATOM O5 0.28573 0.25240 -0.14282 ATOM H6 0.60093 0.39587 0.10503 ATOM H6 0.53926 0.38532 0.48917 ATOM H7 0.54894 0.13023 0.46460 ATOM H7 0.61061 0.14079 0.08046 ---------- X-Sun-Data-Type: default X-Sun-Data-Description: default X-Sun-Data-Name: table_3 X-Sun-Charset: us-ascii X-Sun-Content-Lines: 360 TITL Experimental II 1 SPACEGROUP P21/n CELL 7.516 8.332 9.059 90.000 100.190 90.000 ATOM S1 0.14998 0.97733 0.35386 ATOM C2 0.20930 1.16230 0.42740 ATOM H2 0.17480 1.25160 0.37400 ATOM C3 0.31200 1.15200 0.56767 ATOM O3 0.38079 1.27651 0.65667 ATOM H3 0.34590 1.35400 0.61520 ATOM C4 0.34360 0.99270 0.61780 ATOM H4 0.41180 0.96580 0.71290 ATOM C5 0.26410 0.88500 0.51280 ATOM C6 0.26630 0.71490 0.52500 ATOM N7 0.26820 0.57750 0.53365 TITL CRYSCA II 1 SPACEGROUP P212121 CELL 6.9571 8.4569 9.0778 90.0000 90.0000 90.0000 ATOM S1 0.38078 0.16030 0.32866 ATOM C2 0.37598 0.34067 0.41613 ATOM C3 0.37070 0.32371 0.56571 ATOM C4 0.37051 0.16274 0.61038 ATOM C5 0.37566 0.06070 0.49380 ATOM C6 0.37714 -0.10981 0.49517 ATOM N7 0.37831 -0.24459 0.49626 ATOM O8 0.36608 0.44823 0.66201 ATOM H9 0.37729 0.44440 0.35461 ATOM H10 0.36686 0.12654 0.71983 ATOM H11s 0.36731 0.54976 0.60341 TITL CRYSCA II 2 SPACEGROUP P21/c CELL 9.8944 5.4159 9.7278 90.000 91.470 90.000 ATOM S1 0.24170 0.15407 0.09058 ATOM C2 0.35668 0.17689 -0.03845 ATOM C3 0.35217 -0.02532 -0.12235 ATOM C4 0.25446 -0.20130 -0.08189 ATOM C5 0.18673 -0.12916 0.03194 ATOM C6 0.08140 -0.25731 0.10277 ATOM N7 -0.00187 -0.35861 0.15875 ATOM O8 0.43298 -0.05509 -0.23329 ATOM H9 0.41834 0.33180 -0.04461 ATOM H10 0.23645 -0.36690 -0.13328 ATOM H11s 0.49339 0.09447 -0.24030 TITL CRYSCA II 3 SPACEGROUP P212121 CELL 5.4934 6.1975 15.3258 90.0000 90.0000 90.0000 ATOM S1 0.12029 0.19151 0.42367 ATOM C2 -0.13825 0.11970 0.36742 ATOM C3 -0.23274 0.29049 0.32241 ATOM C4 -0.09440 0.48217 0.33349 ATOM C5 0.10237 0.45306 0.38670 ATOM C6 0.28349 0.60834 0.41308 ATOM N7 0.42667 0.73108 0.43393 ATOM O8 -0.43825 0.27824 0.27213 ATOM H9 -0.20275 -0.03786 0.37071 ATOM H10 -0.13812 0.62861 0.30430 ATOM H11o -0.47013 0.42502 0.24588 TITL DMAREL II 1 SPACEGROUP P212121 CELL 9.455485 7.009200 8.534831 90.000000 90.000000 90.00000 ATOM S1 0.173798 -0.376128 0.208971 ATOM C1 0.100273 -0.377667 0.392838 ATOM C2 -0.045746 -0.385295 0.386840 ATOM C3 -0.098946 -0.390052 0.232068 ATOM C4 0.008576 -0.385917 0.122397 ATOM C5 -0.006583 -0.388792 -0.043058 ATOM N1 -0.018809 -0.391237 -0.181282 ATOM O1 -0.137435 -0.388539 0.510541 ATOM H1 0.167127 -0.372964 0.495189 ATOM H2 -0.083829 -0.384262 0.606690 ATOM H3 -0.209945 -0.396187 0.203025 TITL DMAREL II 2 SPACEGROUP Pna21 CELL 17.224047 3.726174 8.552241 90.000000 90.000000 90.000000 ATOM S1 0.212824 0.027606 -0.004837 ATOM C1 0.173987 0.077402 0.178727 ATOM C2 0.097106 0.182636 0.172762 ATOM C3 0.069182 0.223515 0.018385 ATOM C4 0.125927 0.147804 -0.091154 ATOM C5 0.118004 0.161618 -0.256288 ATOM N1 0.111660 0.172724 -0.394221 ATOM O1 0.048729 0.246510 0.296282 ATOM H1 0.209122 0.027463 0.280802 ATOM H2 0.076904 0.206654 0.392275 ATOM H3 0.010685 0.303877 -0.010601 TITL DMAREL II 3 SPACEGROUP P21/c CELL 5.104898 8.075248 12.944510 90.000000 90.719223 90.000000 ATOM S1 0.130239 0.121608 -0.153798 ATOM C1 -0.130963 0.221205 -0.210817 ATOM C2 -0.256578 0.324761 -0.142314 ATOM C3 -0.140607 0.323766 -0.042571 ATOM C4 0.072858 0.218558 -0.037125 ATOM C5 0.234335 0.187494 0.050767 ATOM N1 0.369709 0.161283 0.124028 ATOM O1 -0.470395 0.422133 -0.161788 ATOM H1 -0.179079 0.199054 -0.291075 ATOM H2 -0.524033 0.407724 -0.232997 ATOM H3 -0.210078 0.396269 0.021598 TITL MOLPAK II 1 SPACEGROUP P21/n CELL 3.8351 11.5184 12.0822 90.0000 73.4095 90.0000 ATOM O1 0.09317 0.28926 -0.19728 ATOM C2 -0.06093 0.17310 -0.10302 ATOM C3 -0.02669 0.19613 0.00537 ATOM C4 0.12445 0.30788 0.01239 ATOM C5 0.20260 0.36793 -0.09009 ATOM O6 0.18951 0.35400 0.10848 ATOM C7 -0.20005 0.07090 -0.13976 ATOM N8 -0.31457 -0.01322 -0.17005 ATOM H9 -0.10718 0.13502 0.07645 ATOM H10 0.31827 0.45393 -0.10693 ATOM H11 0.11682 0.29879 0.17138 TITL MOLPAK II 2 SPACEGROUP P21/c CELL 12.5676 3.7877 11.2720 90.0000 107.1138 90.0000 ATOM O1 -0.26414 -0.17119 -0.31394 ATOM C2 -0.16975 -0.18952 -0.16522 ATOM C3 -0.22017 -0.10580 -0.07555 ATOM C4 -0.33536 -0.02656 -0.12701 ATOM C5 -0.37075 -0.05092 -0.25431 ATOM O6 -0.40615 0.06485 -0.06088 ATOM C7 -0.05684 -0.28109 -0.14658 ATOM N8 0.03612 -0.35653 -0.13129 ATOM H9 -0.17588 -0.10192 0.02285 ATOM H10 -0.45385 -0.00396 -0.31477 ATOM H11 -0.36582 0.06757 0.02679 TITL MOLPAK II 3 SPACEGROUP P-1 CELL 5.6500 3.7406 12.5830 96.9060 76.7689 92.8671 ATOM O1 -0.09800 0.07678 -0.25851 ATOM C2 0.18070 0.23022 -0.33305 ATOM C3 0.33911 0.33403 -0.26580 ATOM C4 0.23524 0.28964 -0.15373 ATOM C5 0.00076 0.15357 -0.13738 ATOM O6 0.34905 0.36972 -0.06900 ATOM C7 0.22476 0.23879 -0.44807 ATOM N8 0.26091 0.24576 -0.54274 ATOM H9 0.52191 0.43743 -0.29614 ATOM H10 -0.11659 0.09591 -0.06034 ATOM H11 0.51196 0.46179 -0.09696 TITL MPA II 1 CELL 7.7805 9.3824 8.1862 90.0 83.22 90.0 SPACEGROUP P21/c ATOM C1 0.80076 0.15723 0.97906 ATOM C5 0.50181 0.20593 1.10672 ATOM C3 0.91838 0.37232 0.88206 ATOM S1 0.71291 0.42064 0.96684 ATOM H7 0.99859 0.44436 0.83082 ATOM C4 0.66671 0.24568 1.02300 ATOM H3 0.79980 0.05438 1.00004 ATOM O1 1.09124 0.15778 0.84546 ATOM C2 0.94691 0.23155 0.89705 ATOM H4 1.16913 0.21142 0.79895 ATOM N1 0.37059 0.17504 1.17319 TITL MPA II 2 CELL 9.1869 8.3558 7.4871 90.0 90.0 90.0 SPACEGROUP P212121 ATOM C1 0.14254 0.93340 0.36557 ATOM C5 0.24127 0.65777 0.35230 ATOM C3 0.33921 1.10676 0.37609 ATOM S1 0.42199 0.92143 0.36730 ATOM H7 0.39828 1.20429 0.38157 ATOM C4 0.25379 0.82827 0.36113 ATOM H3 0.03930 0.90396 0.36320 ATOM O1 0.09473 1.21449 0.37955 ATOM C2 0.19293 1.09534 0.37428 ATOM H4 0.13570 1.30468 0.38450 ATOM N1 0.23206 0.52230 0.34530 TITL MSI-PP II 1 SPACEGROUP P21/a CELL 10.2351 8.2281 6.9513 90.0000 114.1345 90.0000 ATOM S1 0.71788 0.43197 0.31015 ATOM C2 0.84877 0.33135 0.25877 ATOM C3 0.85602 0.17440 0.26365 ATOM N4 0.86185 0.03495 0.26650 ATOM C5 0.94153 0.43389 0.21435 ATOM C6 0.90743 0.59516 0.22333 ATOM O7 0.97553 0.72299 0.18808 ATOM H8 0.93980 0.83023 0.20364 ATOM C9 0.79127 0.61260 0.27339 ATOM H10 0.75053 0.72308 0.28546 ATOM H11 1.02520 0.39829 0.18036 TITL MSI-PP II 2 SPACEGROUP P21/n CELL 7.243 8.299 9.210 90.000 104.530 90.000 ATOM S1 0.85431 0.06544 0.67010 ATOM C2 0.74997 0.16224 0.50306 ATOM C3 0.74951 0.31779 0.49439 ATOM N4 0.74910 0.45604 0.48726 ATOM C5 0.67118 0.05824 0.38451 ATOM C6 0.69842 -0.10081 0.42815 ATOM O7 0.64125 -0.22924 0.34065 ATOM H8 0.67067 -0.33483 0.38733 ATOM C9 0.79493 -0.11542 0.57653 ATOM H10 0.83090 -0.22400 0.62683 ATOM H11 0.60212 0.09123 0.27800 TITL MSI-PP II 3 SPACEGROUP P21 CELL 10.5291 7.3145 3.9020 90.0000 65.9087 90.0000 ATOM S1 0.41491 -0.02207 0.20874 ATOM C2 0.25573 -0.11264 0.26367 ATOM C3 0.24741 -0.27013 0.12345 ATOM N4 0.24020 -0.40996 -0.00172 ATOM C5 0.14209 -0.00133 0.46621 ATOM C6 0.18327 0.15732 0.58260 ATOM O7 0.09890 0.29017 0.78695 ATOM H8 0.14388 0.39323 0.85105 ATOM C9 0.32538 0.16501 0.46652 ATOM H10 0.37356 0.27164 0.53092 ATOM H11 0.04045 -0.02977 0.52619 TITL FlexCryst II 1 SPACEGROUP P-1 CELL 9.539 8.367 7.071 63.929 72.753 43.389 ATOM C1 -0.12818 -0.17838 0.26544 ATOM C2 -0.16819 -0.09074 -0.09070 ATOM C3 -0.26102 -0.05487 0.11115 ATOM C4 0.03378 -0.24278 -0.07523 ATOM S1 0.12753 -0.35373 0.17940 ATOM C5 0.16592 -0.31233 -0.24852 ATOM N1 0.27214 -0.36824 -0.38787 ATOM H1 -0.16674 -0.17600 0.42608 ATOM O1 -0.46254 0.09047 0.13522 ATOM H2 -0.25350 -0.00442 -0.23288 ATOM H3 -0.50609 0.10033 0.27265 TITL FlexCryst II 2 SPACEGROUP P-1 CELL 6.164 7.141 10.630 128.252 121.256 82.167 ATOM C1 -0.30102 -0.11294 0.17282 ATOM C2 0.01491 -0.17136 0.09785 ATOM C3 -0.04518 -0.05532 0.24434 ATOM C4 -0.20696 -0.31253 -0.07912 ATOM S1 -0.50023 -0.31759 -0.08425 ATOM C5 -0.21140 -0.45006 -0.25244 ATOM N1 -0.21493 -0.56061 -0.39176 ATOM H1 -0.38064 -0.04387 0.26018 ATOM O1 0.13949 0.09592 0.43417 ATOM H2 0.21186 -0.14631 0.12860 ATOM H3 0.31335 0.12091 0.46490 TITL FlexCryst II 3 SPACEGROUP P21/c CELL 6.000 3.879 24.515 90.000 90.000 90.000 ATOM C1 -0.23185 0.40020 0.05764 ATOM C2 -0.02954 0.18588 0.13303 ATOM C3 -0.04159 0.25570 0.07409 ATOM C4 -0.21751 0.28594 0.15753 ATOM S1 -0.42024 0.46848 0.11276 ATOM C5 -0.25521 0.25063 0.21527 ATOM N1 -0.28549 0.22223 0.26170 ATOM H1 -0.26915 0.46924 0.01555 ATOM O1 0.12336 0.18175 0.03935 ATOM H2 0.11206 0.06932 0.15388 ATOM H3 0.24907 0.07959 0.05656 TITL PackStar II 1 SPACEGROUP P21/n CELL 3.690 15.790 13.510 90.000 131.300 90.000 ATOM H1 -0.00480 -0.00268 0.12922 ATOM C1 0.08475 0.06164 0.16268 ATOM C2 0.33122 0.09053 0.28616 ATOM O2 0.52067 0.04556 0.39530 ATOM H2 0.46185 -0.01290 0.37675 ATOM C3 0.38625 0.18068 0.29597 ATOM H3 0.57216 0.21487 0.38648 ATOM C4 0.17725 0.21647 0.17850 ATOM C6 0.16632 0.30499 0.15399 ATOM N6 0.15634 0.37520 0.13386 ATOM S5 -0.09100 0.14263 0.05310 TITL PackStar II 2 SPACEGROUP P212121 CELL 4.400 8.650 15.750 90.000 90.000 90.000 ATOM H1 0.41239 0.10907 0.51403 ATOM C1 0.36901 0.08384 0.44854 ATOM C2 0.20402 -0.03358 0.41637 ATOM O2 0.05653 -0.14560 0.45879 ATOM H2 0.08003 -0.13428 0.51800 ATOM C3 0.19296 -0.03265 0.32553 ATOM H3 0.07232 -0.11720 0.28887 ATOM C4 0.35142 0.08646 0.29255 ATOM C6 0.38637 0.12077 0.20422 ATOM N6 0.41502 0.14867 0.13417 ATOM S5 0.51793 0.20051 0.36994 TITL PackStar II 3 SPACEGROUP Pna21 CELL 8.670 5.490 12.670 90.000 90.000 90.000 ATOM H1 0.24627 -0.24640 0.07776 ATOM C1 0.19196 -0.09691 0.03833 ATOM C2 0.13520 0.10641 0.08351 ATOM O2 0.14062 0.14637 0.18829 ATOM H2 0.09578 0.29722 0.20618 ATOM C3 0.06981 0.27132 0.00835 ATOM H3 0.01849 0.44357 0.02796 ATOM C4 0.07999 0.18504 -0.09128 ATOM C4 0.02573 0.30524 -0.18428 ATOM N4 -0.01731 0.40049 -0.25827 ATOM S5 0.16847 -0.09635 -0.09654 TITL Rancel II 1 SPACEGROUP C2/c CELL 12.747 8.253 10.958 90.000 97.080 90.000 ATOM H1 0.13454 0.45263 0.25085 ATOM C1 0.13136 0.34427 0.30406 ATOM C2 0.12332 0.33206 0.42524 ATOM O2 0.11742 0.45243 0.50674 ATOM C3 0.12119 0.16779 0.46665 ATOM H3 0.11499 0.13461 0.56017 ATOM C4 0.12773 0.06161 0.37437 ATOM C4 0.12768 -0.11116 0.38446 ATOM N4 0.12768 -0.24853 0.39190 ATOM S5 0.13664 0.15678 0.23524 ATOM H2 0.11980 0.55750 0.46490 TITL Rancel II 2 SPACEGROUP P21 CELL 7.555 10.057 3.819 90.000 96.091 90.000 ATOM H1 0.44697 0.14085 0.73181 ATOM C1 0.34110 0.08699 0.58641 ATOM C2 0.34306 -0.04004 0.47412 ATOM O2 0.47760 -0.12793 0.51879 ATOM C3 0.17785 -0.08040 0.28617 ATOM H3 0.15471 -0.17804 0.17756 ATOM C4 0.05671 0.01853 0.26381 ATOM C4 -0.12110 0.01121 0.09408 ATOM N4 -0.26255 0.00599 -0.04040 ATOM S5 0.13853 0.16284 0.46856 ATOM H2 0.58140 -0.08600 0.65170 TITL Rancel II 3 SPACEGROUP P21/c CELL 3.880 14.587 10.331 90.000 91.889 90.000 ATOM H1 0.30325 0.51528 0.36594 ATOM C1 0.29366 0.44484 0.33675 ATOM C2 0.40210 0.40823 0.22541 ATOM O2 0.54673 0.45145 0.12592 ATOM C3 0.34997 0.31124 0.21799 ATOM H3 0.42071 0.27042 0.13662 ATOM C4 0.20307 0.27818 0.32487 ATOM C4 0.11651 0.18450 0.34847 ATOM N4 0.04714 0.11015 0.36778 ATOM S5 0.12377 0.36304 0.43720 ATOM H2 0.56550 0.51730 0.14510 ---------- X-Sun-Data-Type: default X-Sun-Data-Description: default X-Sun-Data-Name: table_4 X-Sun-Charset: us-ascii X-Sun-Content-Lines: 1024 TITL Experimental III 1 SPACEGROUP P21/c CELL 6.835 7.634 21.422 90.000 96.447 90.000 ATOM C1 0.28827 0.60351 0.42739 ATOM H1 0.19410 0.53900 0.40060 ATOM C2 0.47581 0.59715 0.41531 ATOM H2 0.56850 0.66060 0.44300 ATOM B1 0.21424 0.70732 0.48127 ATOM O1 0.33111 0.80614 0.52550 ATOM O2 0.01719 0.71233 0.49180 ATOM C11 0.20129 0.87370 0.56460 ATOM C12 0.01226 0.81736 0.54409 ATOM C13 -0.14856 0.86350 0.57367 ATOM H13 -0.27780 0.82530 0.55900 ATOM C14 -0.11031 0.96985 0.62656 ATOM H14 -0.21630 1.00450 0.64890 ATOM C15 0.07932 1.02632 0.64730 ATOM H15 0.09980 1.09830 0.68360 ATOM C16 0.24022 0.98000 0.61615 ATOM H16 0.36960 1.01980 0.62990 ATOM C21 0.55373 0.50245 0.36375 ATOM C22 0.75132 0.52442 0.35424 ATOM H22 0.83360 0.59750 0.38180 ATOM C23 0.82871 0.44080 0.30499 ATOM H23 0.96250 0.45890 0.29860 ATOM C24 0.71196 0.33125 0.26518 ATOM H24 0.76540 0.27340 0.23170 ATOM C25 0.51591 0.30617 0.27446 ATOM H25 0.43540 0.23060 0.24730 ATOM C26 0.43755 0.39075 0.32302 ATOM H26 0.30320 0.37290 0.32880 TITL CRYSCA III 1 SPACEGROUP P-1 CELL 6.2882 8.8016 9.9993 84.207 74.820 87.776 ATOM C1 0.30226 -0.65471 0.44727 ATOM C2 0.14875 -0.76929 0.47535 ATOM C3 -0.02495 -0.75704 0.41427 ATOM C4 -0.04508 -0.63022 0.32509 ATOM C5 0.10846 -0.51566 0.29699 ATOM C6 0.28211 -0.52789 0.35809 ATOM O7 -0.20228 -0.59156 0.25170 ATOM B8 -0.13853 -0.45105 0.17918 ATOM O9 0.05253 -0.40140 0.20508 ATOM C10 -0.26435 -0.36077 0.08158 ATOM C11 -0.19120 -0.23039 0.00213 ATOM C12 -0.30156 -0.13950 -0.09216 ATOM C13 -0.49682 -0.18443 -0.11376 ATOM C14 -0.59467 -0.09537 -0.20329 ATOM C15 -0.49726 0.03863 -0.27128 ATOM C16 -0.30197 0.08354 -0.24970 ATOM C17 -0.20412 -0.00551 -0.16015 ATOM H18 0.43315 -0.66394 0.49332 ATOM H19 0.16394 -0.86487 0.54254 ATOM H20 -0.14063 -0.84338 0.43543 ATOM H21 0.39780 -0.44154 0.33694 ATOM H22 -0.41348 -0.40638 0.07960 ATOM H23 -0.04208 -0.18480 0.00414 ATOM H24 -0.57027 -0.28539 -0.06249 ATOM H25 -0.74182 -0.12923 -0.21957 ATOM H26 -0.57099 0.10574 -0.33877 ATOM H27 -0.22856 0.18452 -0.30093 ATOM H28 -0.05698 0.02835 -0.14387 TITL CRYSCA III 2 SPACEGROUP P-1 CELL 6.2941 8.9693 9.9450 100.765 103.937 94.911 ATOM C1 0.61391 0.27432 -0.02268 ATOM C2 0.76005 0.17051 -0.03964 ATOM C3 0.68514 0.02752 -0.12696 ATOM C4 0.46412 -0.01164 -0.19733 ATOM C5 0.31795 0.09217 -0.18039 ATOM C6 0.39286 0.23514 -0.09306 ATOM O7 0.34957 -0.14607 -0.28965 ATOM B8 0.13149 -0.11971 -0.32726 ATOM O9 0.10701 0.02622 -0.26149 ATOM C10 -0.06067 -0.23800 -0.42964 ATOM C11 -0.26300 -0.20329 -0.48650 ATOM C12 -0.45162 -0.30919 -0.58376 ATOM C13 -0.42960 -0.45540 -0.64758 ATOM C14 -0.61145 -0.55098 -0.73825 ATOM C15 -0.81534 -0.50035 -0.76512 ATOM C16 -0.83735 -0.35415 -0.70130 ATOM C17 -0.65549 -0.25856 -0.61063 ATOM H18 0.67035 0.38206 0.04314 ATOM H19 0.92666 0.20003 0.01340 ATOM H20 0.79529 -0.05070 -0.13973 ATOM H21 0.28271 0.31337 -0.08028 ATOM H22 -0.02631 -0.34974 -0.45387 ATOM H23 -0.29735 -0.09154 -0.46227 ATOM H24 -0.27592 -0.49355 -0.62734 ATOM H25 -0.59485 -0.66115 -0.78636 ATOM H26 -0.95242 -0.57240 -0.83345 ATOM H27 -0.99102 -0.31600 -0.72152 ATOM H28 -0.67209 -0.14836 -0.56257 TITL CRYSCA III 3 SPACEGROUP P21/c CELL 6.4908 25.5165 6.9644 90.000 111.928 90.000 ATOM C1 0.61722 0.32748 0.39403 ATOM C2 0.82889 0.30863 0.43595 ATOM C3 0.86572 0.25532 0.43883 ATOM C4 0.69092 0.22086 0.39981 ATOM C5 0.47926 0.23970 0.35789 ATOM C6 0.44240 0.29302 0.35493 ATOM O7 0.68487 0.16637 0.39379 ATOM B8 0.46426 0.15323 0.34724 ATOM O9 0.33358 0.19765 0.32425 ATOM C10 0.37470 0.09624 0.32381 ATOM C11 0.16216 0.08367 0.29158 ATOM C12 0.06664 0.03076 0.26809 ATOM C13 0.19640 -0.01366 0.29936 ATOM C14 0.09944 -0.06258 0.27555 ATOM C15 -0.12728 -0.06710 0.22047 ATOM C16 -0.25703 -0.02268 0.18921 ATOM C17 -0.16007 0.02625 0.21304 ATOM H18 0.58948 0.36765 0.39195 ATOM H19 0.96064 0.33461 0.46536 ATOM H20 1.02523 0.24112 0.47040 ATOM H21 0.28287 0.30721 0.32318 ATOM H22 0.48937 0.06685 0.33435 ATOM H23 0.04748 0.11307 0.28107 ATOM H24 0.36726 -0.01026 0.34089 ATOM H25 0.19723 -0.09606 0.29913 ATOM H26 -0.20035 -0.10397 0.20254 ATOM H27 -0.42790 -0.02608 0.14770 ATOM H28 -0.25784 0.05972 0.18955 TITL DMAREL III 1 SPACEGROUP P21/c CELL 11.433682 5.461143 19.476231 90.000000 105.601993 90.000000 ATOM B -0.25604 0.16789 -0.04542 ATOM O1 -0.35770 0.28755 -0.03432 ATOM C1 -0.38478 0.46894 -0.08566 ATOM C2 -0.47748 0.64056 -0.09814 ATOM C3 -0.48370 0.80421 -0.15435 ATOM C4 -0.40052 0.79417 -0.19559 ATOM C5 -0.30725 0.61983 -0.18250 ATOM C6 -0.30210 0.45894 -0.12676 ATOM O2 -0.22047 0.27084 -0.10238 ATOM C7 -0.19212 -0.05018 -0.00090 ATOM C8 -0.23099 -0.13877 0.05401 ATOM C9 -0.17856 -0.34415 0.10060 ATOM C10 -0.07757 -0.47647 0.09252 ATOM C11 -0.03168 -0.67281 0.13729 ATOM C12 -0.08615 -0.74206 0.19062 ATOM C13 -0.18729 -0.61393 0.19853 ATOM C14 -0.23385 -0.41839 0.15342 ATOM H1 -0.54106 0.64642 -0.06578 ATOM H2 -0.55448 0.94171 -0.16619 ATOM H3 -0.40845 0.92408 -0.23852 ATOM H4 -0.24250 0.61004 -0.21395 ATOM H5 -0.11293 -0.13058 -0.01259 ATOM H6 -0.31032 -0.05411 0.06480 ATOM H7 -0.03398 -0.42293 0.05187 ATOM H8 0.04635 -0.77249 0.13067 ATOM H9 -0.04997 -0.89446 0.22541 ATOM H10 -0.22962 -0.66573 0.23986 ATOM H11 -0.31228 -0.31909 0.15972 TITL DMAREL III 2 SPACEGROUP P21/c CELL 9.570370 5.652853 28.351703 90.000000 49.335640 90.000000 ATOM B -0.226844 0.024169 -0.040009 ATOM O1 -0.316785 -0.189005 -0.030417 ATOM C1 -0.305338 -0.211409 -0.081362 ATOM C2 -0.372702 -0.391496 -0.094907 ATOM C3 -0.341188 -0.368590 -0.150318 ATOM C4 -0.246512 -0.173727 -0.189844 ATOM C5 -0.178964 0.007041 -0.175705 ATOM C6 -0.211042 -0.017650 -0.120662 ATOM O2 -0.160419 0.132293 -0.095575 ATOM C7 -0.203496 0.125618 0.004797 ATOM C8 -0.273235 0.011863 0.058166 ATOM C9 -0.261011 0.088793 0.104805 ATOM C10 -0.171178 0.298706 0.098450 ATOM C11 -0.160420 0.363422 0.143383 ATOM C12 -0.237681 0.219353 0.195224 ATOM C13 -0.325307 0.009179 0.201630 ATOM C14 -0.335004 -0.056559 0.156478 ATOM H1 -0.445743 -0.540894 -0.064021 ATOM H2 -0.391111 -0.504574 -0.162955 ATOM H3 -0.225023 -0.162731 -0.232299 ATOM H4 -0.105747 0.158300 -0.205703 ATOM H5 -0.133772 0.293515 -0.005751 ATOM H6 -0.343144 -0.155833 0.067813 ATOM H7 -0.112390 0.412758 0.058783 ATOM H8 -0.091384 0.525943 0.138009 ATOM H9 -0.229371 0.270559 0.230157 ATOM H10 -0.386220 -0.102810 0.241836 ATOM H11 -0.403074 -0.219751 0.161523 TITL DMAREL III 3 SPACEGROUP P21/c CELL 12.437743 5.050360 19.279932 90.000000 98.065816 90.000000 ATOM B -0.26000 0.21630 -0.05367 ATOM O1 -0.35607 0.32940 -0.03717 ATOM C1 -0.38464 0.51613 -0.08884 ATOM C2 -0.47363 0.68465 -0.09715 ATOM C3 -0.48265 0.85525 -0.15487 ATOM C4 -0.40586 0.85513 -0.20156 ATOM C5 -0.31629 0.68403 -0.19265 ATOM C6 -0.30825 0.51601 -0.13533 ATOM O2 -0.22926 0.32896 -0.11418 ATOM C7 -0.19690 -0.00402 -0.01086 ATOM C8 -0.23107 -0.10193 0.04755 ATOM C9 -0.17856 -0.31076 0.09306 ATOM C10 -0.06921 -0.38200 0.09340 ATOM C11 -0.02303 -0.58437 0.13674 ATOM C12 -0.08459 -0.71838 0.18082 ATOM C13 -0.19296 -0.64774 0.18161 ATOM C14 -0.23926 -0.44477 0.13836 ATOM H1 -0.53228 0.68281 -0.06076 ATOM H2 -0.55063 0.99075 -0.16367 ATOM H3 -0.41572 0.99031 -0.24550 ATOM H4 -0.25646 0.68177 -0.22823 ATOM H5 -0.12405 -0.08406 -0.02809 ATOM H6 -0.30584 -0.02310 0.06264 ATOM H7 -0.02011 -0.27566 0.06052 ATOM H8 0.06137 -0.63637 0.13653 ATOM H9 -0.04834 -0.87541 0.21459 ATOM H10 -0.24113 -0.74954 0.21593 ATOM H11 -0.32337 -0.38991 0.13890 TITL MOLPAK III 1 SPACEGROUP P21/c CELL 17.8507 3.8474 29.7588 90.0000 146.4901 90.0000 ATOM H1 -0.47399 -0.32620 -0.44901 ATOM C2 -0.37777 -0.19372 -0.39661 ATOM C3 -0.29752 -0.09337 -0.39318 ATOM C4 -0.32792 -0.11503 -0.32939 ATOM C5 -0.20412 0.05555 -0.26145 ATOM C6 -0.17348 0.07754 -0.32510 ATOM H7 -0.33257 -0.14970 -0.44447 ATOM O8 -0.38464 -0.18209 -0.31637 ATOM C9 -0.12403 0.15589 -0.25733 ATOM O10 -0.18088 0.09866 -0.20454 ATOM H11 -0.11414 0.15127 -0.32456 ATOM B12 -0.29308 -0.04917 -0.23917 ATOM H13 -0.02814 0.28812 -0.20429 ATOM C14 -0.31352 -0.06432 -0.19840 ATOM H15 -0.40500 -0.18605 -0.23144 ATOM C16 -0.22189 0.06805 -0.12343 ATOM H17 -0.13165 0.18777 -0.09226 ATOM C18 -0.22782 0.07221 -0.07717 ATOM C19 -0.12016 0.22497 0.00062 ATOM C20 -0.33640 -0.06970 -0.10677 ATOM C21 -0.33679 -0.05862 -0.06025 ATOM C22 -0.12043 0.23625 0.04729 ATOM H23 -0.03580 0.33542 0.02431 ATOM H24 -0.42086 -0.18920 -0.16650 ATOM C25 -0.22888 0.09434 0.01699 ATOM H26 -0.42130 -0.16929 -0.08413 ATOM H27 -0.03631 0.35537 0.10708 ATOM H28 -0.22957 0.10246 0.05306 TITL MOLPAK III 2 SPACEGROUP P21/c CELL 9.6673 5.7173 28.3454 90.0000 133.4499 90.0000 ATOM H1 -0.11711 -0.16484 0.20863 ATOM C2 -0.18566 -0.01027 0.17832 ATOM C3 -0.24989 0.17229 0.19224 ATOM C4 -0.21417 0.01641 0.12362 ATOM C5 -0.30230 0.21455 0.08410 ATOM C6 -0.33818 0.37080 0.15265 ATOM H7 -0.23055 0.15890 0.23463 ATOM O8 -0.16607 -0.13323 0.09873 ATOM C9 -0.36628 0.39582 0.09733 ATOM O10 -0.31111 0.19291 0.03370 ATOM H11 -0.38603 0.50850 0.16488 ATOM B12 -0.22653 -0.02259 0.04326 ATOM H13 -0.43447 0.54878 0.06630 ATOM C14 -0.20290 -0.12462 -0.00082 ATOM H15 -0.13478 -0.29391 0.01166 ATOM C16 -0.26383 -0.01086 -0.05409 ATOM H17 -0.33127 0.15800 -0.06502 ATOM C18 -0.25097 -0.08642 -0.10042 ATOM C19 -0.32442 0.06083 -0.15300 ATOM C20 -0.16839 -0.30007 -0.09493 ATOM C21 -0.15997 -0.36303 -0.14030 ATOM C22 -0.31607 -0.00205 -0.19849 ATOM H23 -0.38846 0.22592 -0.15792 ATOM H24 -0.11055 -0.41730 -0.05494 ATOM C25 -0.23372 -0.21445 -0.19230 ATOM H26 -0.09583 -0.52826 -0.13525 ATOM H27 -0.37362 0.11434 -0.23861 ATOM H28 -0.22688 -0.26415 -0.22756 TITL MOLPAK III 3 SPACEGROUP P-1 CELL 15.2345 3.8528 10.5588 81.3876 90.0275 111.3405 ATOM H1 0.41261 0.15038 -0.48829 ATOM C2 0.40674 0.17857 -0.38833 ATOM C3 0.47996 0.19576 -0.30593 ATOM C4 0.32599 0.19945 -0.33557 ATOM C5 0.31742 0.23581 -0.20696 ATOM C6 0.47136 0.23218 -0.17708 ATOM H7 0.54454 0.18044 -0.34312 ATOM O8 0.24426 0.18974 -0.39345 ATOM C9 0.38915 0.25309 -0.12473 ATOM O10 0.23018 0.24958 -0.18175 ATOM H11 0.52937 0.24458 -0.11618 ATOM B12 0.18567 0.22084 -0.29767 ATOM H13 0.38169 0.28132 -0.02508 ATOM C14 0.08625 0.22297 -0.31766 ATOM H15 0.05928 0.19879 -0.41228 ATOM C16 0.03205 0.25365 -0.22186 ATOM H17 0.06137 0.27726 -0.12856 ATOM C18 -0.06361 0.25958 -0.22684 ATOM C19 -0.10737 0.29386 -0.11457 ATOM C20 -0.11422 0.23255 -0.33891 ATOM C21 -0.20485 0.23965 -0.33820 ATOM C22 -0.19816 0.30101 -0.11373 ATOM H23 -0.06936 0.31496 -0.02747 ATOM H24 -0.08241 0.20589 -0.42695 ATOM C25 -0.24728 0.27391 -0.22566 ATOM H26 -0.24265 0.21851 -0.42546 ATOM H27 -0.23042 0.32765 -0.02603 ATOM H28 -0.31792 0.27933 -0.22552 TITL MPA III 1 CELL 11.7687 4.4073 21.3536 90.0 85.49 90.0 SPACEGROUP P21/c ATOM H14 0.71539 1.20044 0.73186 ATOM H12 0.79811 0.86761 0.65487 ATOM H1 0.74845 -0.12103 0.29239 ATOM C10 0.67390 1.14861 0.69529 ATOM H6 0.60742 0.62723 0.48588 ATOM C13 0.72242 0.95294 0.64998 ATOM O2 0.71751 0.22905 0.39880 ATOM C1 0.81038 -0.12091 0.32051 ATOM H5 0.91811 -0.41227 0.26911 ATOM C3 0.80336 0.04610 0.37478 ATOM C7 0.68242 0.56351 0.49796 ATOM H13 0.53243 1.40868 0.72071 ATOM C4 0.90975 -0.28971 0.30749 ATOM B1 0.75279 0.34341 0.45414 ATOM C14 0.56713 1.27015 0.68879 ATOM C12 0.66547 0.87532 0.59755 ATOM C8 0.72163 0.66566 0.55088 ATOM C6 0.89009 0.04850 0.41493 ATOM O1 0.85950 0.23300 0.46454 ATOM C5 0.99655 -0.28729 0.34767 ATOM H7 0.79705 0.59617 0.56116 ATOM C2 0.98813 -0.11596 0.40280 ATOM H8 1.06535 -0.40817 0.33727 ATOM C11 0.50926 1.19488 0.63676 ATOM C9 0.55778 0.99981 0.59165 ATOM H10 1.04906 -0.11271 0.43154 ATOM H3 0.43358 1.28039 0.63193 ATOM H2 0.51563 0.94934 0.55525 TITL MPA III 2 CELL 7.1927 27.4114 11.5627 90.0 90.0 90.0 SPACEGROUP Pbca ATOM H14 0.93943 0.32382 -0.02977 ATOM H12 0.87094 0.23991 -0.04118 ATOM H1 0.92751 -0.05695 0.27735 ATOM C10 0.97667 0.30201 0.03327 ATOM H6 1.04198 0.13896 0.24932 ATOM C13 0.93650 0.25267 0.02669 ATOM O2 0.95023 0.04036 0.22241 ATOM C1 0.87302 -0.04692 0.20340 ATOM H5 0.78196 -0.11468 0.15126 ATOM C3 0.87704 0.00076 0.16794 ATOM C7 0.97680 0.13245 0.17651 ATOM H13 1.09789 0.35522 0.13378 ATOM C4 0.78774 -0.08021 0.12907 ATOM B1 0.91771 0.07948 0.15028 ATOM C14 1.06914 0.32034 0.12870 ATOM C12 0.98770 0.22084 0.11491 ATOM C8 0.94098 0.16863 0.10290 ATOM C6 0.80069 0.01546 0.06378 ATOM O1 0.82523 0.06444 0.05188 ATOM C5 0.71133 -0.06549 0.02483 ATOM H7 0.87551 0.16049 0.03112 ATOM C2 0.71653 -0.01678 -0.01009 ATOM H8 0.65234 -0.08971 -0.02557 ATOM C11 1.12112 0.28905 0.21741 ATOM C9 1.08094 0.23988 0.21067 ATOM H10 0.66287 -0.00599 -0.08368 ATOM H3 1.18668 0.30186 0.28522 ATOM H2 1.11876 0.21836 0.27414 TITL MSI-PP III 1 SPACEGROUP C2/c CELL 12.2054 7.5400 27.6062 90.0000 62.6819 90.0000 ATOM C1 -0.23367 0.58879 1.21374 ATOM C2 -0.28988 0.49088 1.18743 ATOM C3 -0.24355 0.50088 1.13031 ATOM C4 -0.14082 0.60865 1.10051 ATOM C5 -0.08537 0.70618 1.12648 ATOM C6 -0.13061 0.69791 1.18317 ATOM O7 -0.08347 0.63469 1.04631 ATOM B8 0.01346 0.75619 1.03939 ATOM O9 0.01097 0.80148 1.09055 ATOM C10 0.10265 0.82586 0.98544 ATOM C11 0.19819 0.94581 0.97760 ATOM C12 0.28510 1.02141 0.92758 ATOM C13 0.29225 0.97741 0.87627 ATOM C14 0.38052 1.05553 0.82772 ATOM C15 0.46315 1.18149 0.82961 ATOM C16 0.45768 1.22916 0.87980 ATOM C17 0.36990 1.14887 0.92808 ATOM H18 -0.26798 0.58069 1.25517 ATOM H19 -0.36505 0.41324 1.20977 ATOM H20 -0.28378 0.43345 1.11054 ATOM H21 -0.08819 0.76912 1.20113 ATOM H22 0.09001 0.78114 0.95372 ATOM H23 0.20497 0.98231 1.01193 ATOM H24 0.23312 0.88809 0.87341 ATOM H25 0.38424 1.02149 0.79116 ATOM H26 0.52682 1.23924 0.79449 ATOM H27 0.51715 1.32233 0.88109 ATOM H28 0.36820 1.18509 0.96404 TITL MSI-PP III 2 SPACEGROUP P-1 CELL 6.9424 12.6807 7.1914 87.3704 64.0210 86.1770 ATOM C1 -1.00515 -0.60000 0.31875 ATOM C2 -0.82498 -0.64768 0.33885 ATOM C3 -0.79038 -0.75871 0.33472 ATOM C4 -0.93931 -0.82022 0.31302 ATOM C5 -1.11828 -0.77308 0.29452 ATOM C6 -1.15396 -0.66295 0.29669 ATOM O7 -0.93459 -0.92617 0.30568 ATOM B8 -1.12522 -0.94350 0.28198 ATOM O9 -1.23996 -0.84587 0.27449 ATOM C10 -1.18931 -1.04992 0.26252 ATOM C11 -1.37186 -1.06803 0.23216 ATOM C12 -1.44087 -1.16713 0.20800 ATOM C13 -1.34361 -1.26581 0.23033 ATOM C14 -1.41776 -1.36200 0.20381 ATOM C15 -1.59218 -1.36133 0.15424 ATOM C16 -1.69191 -1.26497 0.13153 ATOM C17 -1.61639 -1.16920 0.15785 ATOM H18 -1.02764 -0.51944 0.32000 ATOM H19 -0.71797 -0.60165 0.35511 ATOM H20 -0.65950 -0.79468 0.34558 ATOM H21 -1.28578 -0.63053 0.28321 ATOM H22 -1.09104 -1.11058 0.27185 ATOM H23 -1.46344 -1.00226 0.22583 ATOM H24 -1.21708 -1.26914 0.26616 ATOM H25 -1.34464 -1.43218 0.21977 ATOM H26 -1.64625 -1.43074 0.13381 ATOM H27 -1.81838 -1.26466 0.09491 ATOM H28 -1.69050 -1.10016 0.13846 TITL MSI-PP III 3 SPACEGROUP P21/n CELL 28.7083 10.4017 3.9479 90.0000 72.9289 90.0000 ATOM C1 0.50628 0.19164 1.00199 ATOM C2 0.50414 0.31287 0.84565 ATOM C3 0.54535 0.39414 0.75381 ATOM C4 0.58803 0.35224 0.82310 ATOM C5 0.59010 0.23221 0.97795 ATOM C6 0.54957 0.15034 1.06938 ATOM O7 0.63056 0.41565 0.75918 ATOM B8 0.66005 0.32747 0.88779 ATOM O9 0.63407 0.21136 1.02406 ATOM C10 0.71073 0.35495 0.88515 ATOM C11 0.73949 0.26683 1.00807 ATOM C12 0.78676 0.28798 1.04093 ATOM C13 0.80970 0.41006 0.99818 ATOM C14 0.85596 0.42686 1.04662 ATOM C15 0.88030 0.32134 1.13783 ATOM C16 0.85872 0.19908 1.17806 ATOM C17 0.81243 0.18309 1.12978 ATOM H18 0.47621 0.13374 1.06778 ATOM H19 0.47254 0.34178 0.79834 ATOM H20 0.54463 0.48170 0.63923 ATOM H21 0.55175 0.06387 1.18548 ATOM H22 0.72384 0.44252 0.78877 ATOM H23 0.72432 0.17831 1.08453 ATOM H24 0.79307 0.48862 0.93219 ATOM H25 0.87178 0.51575 1.01706 ATOM H26 0.91361 0.33360 1.17689 ATOM H27 0.87648 0.12218 1.24442 ATOM H28 0.79757 0.09318 1.16101 TITL UPACK III 1 SPACEGROUP P21/c CELL 6.76259 7.75832 20.93975 90.000 98.320 90.000 ATOM C1 0.269788 0.499155 -0.117001 ATOM C2 0.431042 0.543853 -0.149353 ATOM C3 0.620431 0.473562 -0.130884 ATOM C4 0.655361 0.355419 -0.079664 ATOM C5 0.306339 0.382686 -0.066902 ATOM C6 0.495556 0.311987 -0.048937 ATOM O7 0.489995 0.201430 0.000814 ATOM O8 0.179866 0.317904 -0.027948 ATOM B9 0.295635 0.206662 0.013155 ATOM C10 0.224269 0.099727 0.067360 ATOM C11 0.038548 0.105595 0.081935 ATOM C12 -0.045106 0.009924 0.133169 ATOM C13 -0.244046 0.039270 0.141316 ATOM C14 -0.329938 -0.046018 0.189430 ATOM C15 -0.217160 -0.164172 0.229847 ATOM C16 -0.018643 -0.195225 0.222280 ATOM C17 0.065875 -0.108188 0.174453 ATOM H18 0.122052 0.552210 -0.130454 ATOM H19 0.405959 0.634466 -0.188916 ATOM H20 0.743813 0.509051 -0.155692 ATOM H21 0.801065 0.299667 -0.064384 ATOM H22 0.335065 0.017694 0.094104 ATOM H23 -0.066512 0.190968 0.053744 ATOM H24 -0.331347 0.129933 0.109803 ATOM H25 -0.483198 -0.021004 0.195299 ATOM H26 -0.282893 -0.231935 0.266690 ATOM H27 0.069293 -0.286761 0.253131 ATOM H28 0.219236 -0.134993 0.169509 TITL UPACK III 2 SPACEGROUP P21/c CELL 9.91516 5.46561 27.81188 90.000 46.107 90.000 ATOM C1 0.366738 0.095326 0.598776 ATOM C2 0.336759 0.115516 0.656001 ATOM C3 0.244535 0.317463 0.698115 ATOM C4 0.178870 0.506290 0.684475 ATOM C5 0.301322 0.281957 0.586183 ATOM C6 0.209014 0.483645 0.628290 ATOM O7 0.160066 0.638125 0.604299 ATOM O8 0.311823 0.308083 0.535101 ATOM B9 0.224022 0.527425 0.547177 ATOM C10 0.200349 0.636076 0.502397 ATOM C11 0.264390 0.521172 0.447479 ATOM C12 0.253542 0.595407 0.399017 ATOM C13 0.332201 0.440752 0.344954 ATOM C14 0.325066 0.499108 0.297819 ATOM C15 0.237514 0.714549 0.304487 ATOM C16 0.158925 0.871853 0.357957 ATOM C17 0.167994 0.811902 0.404580 ATOM H18 0.438113 -0.059434 0.565439 ATOM H19 0.386986 -0.028599 0.666824 ATOM H20 0.221803 0.330697 0.742070 ATOM H21 0.107083 0.664558 0.716312 ATOM H22 0.129613 0.809529 0.517277 ATOM H23 0.334658 0.348352 0.435724 ATOM H24 0.399059 0.273257 0.339739 ATOM H25 0.387242 0.377085 0.256407 ATOM H26 0.230776 0.759547 0.268381 ATOM H27 0.091175 1.038958 0.363283 ATOM H28 0.106915 0.934953 0.445570 TITL UPACK III 3 SPACEGROUP C2/c CELL 23.60281 6.57063 16.35540 90.000 61.072 90.000 ATOM C1 0.815826 1.291018 0.015242 ATOM C2 0.841030 1.448970 -0.050897 ATOM C3 0.906689 1.456502 -0.116083 ATOM C4 0.949635 1.306086 -0.117863 ATOM C5 0.858576 1.145322 0.012696 ATOM C6 0.924141 1.152319 -0.052523 ATOM O7 0.954265 0.990197 -0.038959 ATOM O8 0.846984 0.979539 0.067872 ATOM B9 0.906340 0.886452 0.035658 ATOM C10 0.916823 0.689533 0.077489 ATOM C11 0.867259 0.598685 0.149626 ATOM C12 0.864971 0.409139 0.199861 ATOM C13 0.805043 0.349033 0.273464 ATOM C14 0.799024 0.170958 0.323801 ATOM C15 0.853404 0.050218 0.300874 ATOM C16 0.913555 0.108721 0.227763 ATOM C17 0.919102 0.286957 0.177642 ATOM H18 0.765202 1.281799 0.066625 ATOM H19 0.808762 1.566052 -0.050707 ATOM H20 0.925223 1.579507 -0.166151 ATOM H21 1.000693 1.309579 -0.167758 ATOM H22 0.965105 0.627830 0.046178 ATOM H23 0.820698 0.672170 0.176704 ATOM H24 0.762855 0.441960 0.291333 ATOM H25 0.752288 0.127691 0.380270 ATOM H26 0.849122 -0.087977 0.339284 ATOM H27 0.955761 0.016195 0.209735 ATOM H28 0.965981 0.328880 0.121125 TITL UPACK/Ab-initio III 1 CELL 5.824 8.238 23.449 90.000 91.913 90.000 SPACEGROUP P21/c ATOM C1 0.19483 0.45320 -0.09070 ATOM C2 0.35210 0.48005 -0.13021 ATOM C3 0.56055 0.41021 -0.12539 ATOM C4 0.61377 0.31257 -0.08114 ATOM C5 0.25016 0.35566 -0.04691 ATOM C6 0.45587 0.28642 -0.04249 ATOM O1 0.47414 0.19172 0.00441 ATOM O2 0.12092 0.30989 -0.00292 ATOM B1 0.25989 0.20323 0.02789 ATOM C7 0.18861 0.10541 0.08118 ATOM C8 -0.01706 0.12395 0.10447 ATOM C9 -0.08927 0.04783 0.15161 ATOM C10 -0.29863 0.08339 0.17107 ATOM C11 -0.37691 0.01215 0.21804 ATOM C12 -0.24962 -0.09964 0.24578 ATOM C13 -0.04227 -0.13813 0.22702 ATOM C14 0.03595 -0.06539 0.18035 ATOM H1 0.02289 0.50897 -0.09452 ATOM H2 0.30814 0.55822 -0.16722 ATOM H3 0.68845 0.43145 -0.15822 ATOM H4 0.78343 0.25374 -0.07710 ATOM H5 0.31796 0.02254 0.10013 ATOM H6 -0.13505 0.21126 0.08323 ATOM H7 -0.40822 0.17453 0.14895 ATOM H8 -0.54740 0.04496 0.23370 ATOM H9 -0.31451 -0.16006 0.28406 ATOM H10 0.06348 -0.23029 0.24959 ATOM H11 0.20710 -0.10185 0.16651 TITL UPACK/Ab-initio III 2 CELL 8.354 5.426 25.394 90.000 90.000 90.000 SPACEGROUP Pca21 ATOM C1 -0.13540 0.45170 -0.13357 ATOM C2 -0.07841 0.30156 -0.17106 ATOM C3 0.00659 0.09988 -0.15836 ATOM C4 0.03459 0.04487 -0.10774 ATOM C5 -0.10608 0.39520 -0.08326 ATOM C6 -0.02348 0.19432 -0.07063 ATOM O1 -0.00945 0.17334 -0.01771 ATOM O2 -0.15076 0.51702 -0.03930 ATOM B1 -0.08577 0.38110 0.00132 ATOM C7 -0.10861 0.43590 0.06089 ATOM C8 -0.18506 0.63766 0.07814 ATOM C9 -0.21355 0.69632 0.12894 ATOM C10 -0.29476 0.90403 0.14038 ATOM C11 -0.32795 0.96606 0.19030 ATOM C12 -0.27786 0.82386 0.23002 ATOM C13 -0.19510 0.61855 0.21974 ATOM C14 -0.16384 0.55641 0.16978 ATOM H1 -0.20456 0.61822 -0.14371 ATOM H2 -0.10064 0.34499 -0.21288 ATOM H3 0.05369 -0.02147 -0.18962 ATOM H4 0.10413 -0.12041 -0.09712 ATOM H5 -0.05800 0.30145 0.08868 ATOM H6 -0.23015 0.76424 0.04757 ATOM H7 -0.33717 1.02659 0.10858 ATOM H8 -0.39570 1.13597 0.19863 ATOM H9 -0.30391 0.87596 0.27114 ATOM H10 -0.15278 0.50065 0.25232 ATOM H11 -0.09570 0.38553 0.16345 TITL UPACK/Ab-initio III 3 CELL 6.809 17.327 9.667 90.000 90.144 90.000 SPACEGROUP P21/c ATOM C1 0.27157 0.35427 0.12507 ATOM C2 0.13678 0.30822 0.18419 ATOM C3 0.12412 0.30261 0.32269 ATOM C4 0.24676 0.34295 0.40413 ATOM C5 0.39122 0.39459 0.20702 ATOM C6 0.37880 0.38838 0.34349 ATOM O1 0.51498 0.43246 0.40600 ATOM O2 0.53764 0.44323 0.17251 ATOM B1 0.61422 0.46746 0.29811 ATOM C7 0.80247 0.51724 0.31810 ATOM C8 0.90261 0.54527 0.21005 ATOM C9 1.06387 0.59045 0.21598 ATOM C10 1.14747 0.61428 0.09708 ATOM C11 1.30395 0.66114 0.09703 ATOM C12 1.38194 0.68468 0.21676 ATOM C13 1.30335 0.66139 0.33626 ATOM C14 1.14619 0.61465 0.33550 ATOM H1 0.28343 0.35823 0.01148 ATOM H2 0.03521 0.27443 0.11880 ATOM H3 0.01266 0.26454 0.36926 ATOM H4 0.23935 0.33814 0.51788 ATOM H5 0.84979 0.52845 0.42511 ATOM H6 0.84488 0.53014 0.10683 ATOM H7 1.08580 0.59643 -0.00362 ATOM H8 1.36705 0.68099 -0.00167 ATOM H9 1.51068 0.72331 0.21708 ATOM H10 1.36654 0.68130 0.43515 ATOM H11 1.08558 0.59772 0.43653 TITL Zip-Promet III 1 SPACEGROUP P212121 CELL 10.1393 3.5087 30.6046 90.0000 90.0000 90.0000 ATOM B1 0.2013 -0.0002 -0.1684 ATOM C2 0.1968 -0.0001 -0.2206 ATOM C3 0.2978 -0.0021 -0.2474 ATOM C4 0.2937 -0.0020 -0.2955 ATOM C5 0.1731 -0.0004 -0.3170 ATOM C6 0.1692 0.0005 -0.3624 ATOM C7 0.2859 -0.0018 -0.3863 ATOM C8 0.4066 -0.0040 -0.3647 ATOM C9 0.4104 -0.0042 -0.3193 ATOM O10 0.0942 0.0017 -0.1411 ATOM O11 0.3128 -0.0024 -0.1431 ATOM O12 0.1387 0.0009 -0.0991 ATOM C13 0.2757 -0.0018 -0.1004 ATOM C14 0.3476 -0.0032 -0.0618 ATOM C15 0.2825 -0.0020 -0.0218 ATOM C16 0.1454 -0.0006 -0.0205 ATOM C17 0.0736 0.0021 -0.0591 ATOM H18 0.0824 0.0020 -0.2985 ATOM H19 0.0754 0.0023 -0.3791 ATOM H20 0.2828 -0.0017 -0.4216 ATOM H21 0.4972 -0.0057 -0.3832 ATOM H22 0.5041 -0.0060 -0.3025 ATOM H23 0.3945 -0.0040 -0.2326 ATOM H24 0.1001 0.0017 -0.2354 ATOM H25 0.4541 -0.0053 -0.0628 ATOM H26 0.3384 -0.0031 0.0083 ATOM H27 0.0948 0.0016 0.0106 ATOM H28 -0.0329 0.0040 -0.0582 TITL Zip-Promet III 2 SPACEGROUP P21 CELL 10.1541 3.5037 15.3149 90.0000 87.3341 90.0000 ATOM B1 -0.2134 0.0015 0.1632 ATOM C2 -0.2017 0.0026 0.0568 ATOM C3 -0.2990 -0.0018 -0.0050 ATOM C4 -0.2882 -0.0008 -0.0911 ATOM C5 -0.1648 0.0055 -0.1342 ATOM C6 -0.1546 0.0065 -0.2250 ATOM C7 -0.2678 0.0013 -0.2727 ATOM C8 -0.3913 -0.0050 -0.2295 ATOM C9 -0.4014 -0.0060 -0.1387 ATOM O10 -0.1103 0.0061 0.2178 ATOM O11 -0.3283 -0.0043 0.2138 ATOM C12 -0.1604 0.0032 0.3016 ATOM C13 -0.2971 -0.0034 0.2991 ATOM C14 -0.3742 -0.0075 0.3765 ATOM C15 -0.3148 -0.0051 0.4565 ATOM C16 -0.1781 0.0015 0.4590 ATOM C17 -0.1010 0.0057 0.3815 ATOM H18 -0.0767 0.0095 -0.0972 ATOM H19 -0.0586 0.0114 -0.2587 ATOM H20 -0.2599 0.0020 -0.3432 ATOM H21 -0.4793 -0.0090 -0.2664 ATOM H22 -0.4974 -0.0109 -0.1051 ATOM H23 -0.3975 -0.0067 0.0347 ATOM H24 -0.1031 0.0075 0.0289 ATOM H25 -0.4805 -0.0126 0.3746 ATOM H26 -0.3747 -0.0084 0.5166 ATOM H27 -0.1318 0.0034 0.5210 ATOM H28 0.0052 0.0108 0.3836 TITL FlexCryst III 1 SPACEGROUP P21 CELL 15.556 4.000 10.000 90.000 85.128 90.000 ATOM H 0.24949 -0.25000 -0.02371 ATOM C 0.21638 -0.25000 -0.11664 ATOM C 0.13229 -0.25000 -0.35212 ATOM C 0.26437 -0.25000 -0.24104 ATOM C 0.12663 -0.25000 -0.10977 ATOM C 0.08343 -0.25000 -0.22763 ATOM C 0.22213 -0.25000 -0.35855 ATOM H 0.33527 -0.25000 -0.24632 ATOM H 0.08912 -0.25000 -0.01134 ATOM C -0.01036 -0.25000 -0.21613 ATOM H 0.25972 -0.25000 -0.45682 ATOM H 0.09975 -0.25000 -0.44563 ATOM C -0.06012 -0.25000 -0.31897 ATOM H -0.04096 -0.25000 -0.11199 ATOM B -0.15808 -0.25000 -0.29980 ATOM H -0.03629 -0.25000 -0.42523 ATOM O -0.20789 -0.25000 -0.17555 ATOM O -0.21067 -0.25000 -0.40751 ATOM H -0.51023 -0.25000 -0.36690 ATOM C -0.29517 -0.25000 -0.34889 ATOM C -0.44608 -0.25000 -0.18369 ATOM C -0.37179 -0.25000 -0.40950 ATOM C -0.29348 -0.25000 -0.20678 ATOM C -0.36836 -0.25000 -0.12182 ATOM C -0.44773 -0.25000 -0.32294 ATOM H -0.37323 -0.25000 -0.51898 ATOM H -0.50729 -0.25000 -0.11984 ATOM H -0.36722 -0.25000 -0.01230 TITL FlexCryst III 2 SPACEGROUP P21/c CELL 16.000 4.000 20.000 90.000 90.000 90.000 ATOM H 0.24042 -0.25000 0.02036 ATOM C 0.20077 -0.25000 0.06530 ATOM C 0.10009 -0.25000 0.17915 ATOM C 0.23734 -0.25000 0.12863 ATOM C 0.11414 -0.25000 0.05879 ATOM C 0.06268 -0.25000 0.11574 ATOM C 0.18684 -0.25000 0.18544 ATOM H 0.30579 -0.25000 0.13370 ATOM H 0.08565 -0.25000 0.00870 ATOM C -0.02750 -0.25000 0.10680 ATOM H 0.21543 -0.25000 0.23546 ATOM H 0.06095 -0.25000 0.22439 ATOM C -0.08412 -0.25000 0.15608 ATOM H -0.04882 -0.25000 0.05411 ATOM B -0.17773 -0.25000 0.14319 ATOM H -0.06955 -0.25000 0.20958 ATOM O -0.21609 -0.25000 0.07987 ATOM O -0.23749 -0.25000 0.19478 ATOM H -0.52519 -0.25000 0.16431 ATOM C -0.31485 -0.25000 0.16280 ATOM C -0.44810 -0.25000 0.07569 ATOM C -0.39415 -0.25000 0.19021 ATOM C -0.30174 -0.25000 0.09240 ATOM C -0.36762 -0.25000 0.04769 ATOM C -0.46094 -0.25000 0.14467 ATOM H -0.40439 -0.25000 0.24444 ATOM H -0.50240 -0.25000 0.04192 ATOM H -0.35767 -0.25000 -0.00657 TITL FlexCryst III 3 SPACEGROUP P21/c CELL 13.038 4.000 24.413 90.000 94.399 90.000 ATOM H 0.26038 -0.25000 -0.06603 ATOM C 0.26004 -0.25000 -0.02098 ATOM C 0.25897 -0.25000 0.09323 ATOM C 0.35280 -0.25000 0.01158 ATOM C 0.16696 -0.25000 0.00340 ATOM C 0.16531 -0.25000 0.06090 ATOM C 0.35199 -0.25000 0.06865 ATOM H 0.42628 -0.25000 -0.00773 ATOM H 0.09404 -0.25000 -0.02250 ATOM C 0.06650 -0.25000 0.08474 ATOM H 0.42495 -0.25000 0.09447 ATOM H 0.25943 -0.25000 0.13832 ATOM C 0.05288 -0.25000 0.13853 ATOM H -0.00148 -0.25000 0.05460 ATOM B -0.05287 -0.25000 0.16073 ATOM H 0.11478 -0.25000 0.17150 ATOM O -0.14741 -0.25000 0.12878 ATOM O -0.06761 -0.25000 0.21722 ATOM H -0.38457 -0.25000 0.29191 ATOM C -0.17382 -0.25000 0.22048 ATOM C -0.38503 -0.25000 0.20344 ATOM C -0.22960 -0.25000 0.26639 ATOM C -0.22272 -0.25000 0.16630 ATOM C -0.32859 -0.25000 0.15672 ATOM C -0.33712 -0.25000 0.25652 ATOM H -0.19208 -0.25000 0.30817 ATOM H -0.46958 -0.25000 0.19772 ATOM H -0.36644 -0.25000 0.11501 TITL PackStar III 1 SPACEGROUP Cc CELL 11.570 6.000 19.990 90.000 68.800 90.000 ATOM H1 -0.37183 0.54500 0.14158 ATOM C1 -0.27858 0.55584 0.14061 ATOM C2 -0.24241 0.71978 0.17855 ATOM H2 -0.30969 0.83908 0.20974 ATOM C3 -0.12182 0.73166 0.17679 ATOM H3 -0.09697 0.86005 0.20664 ATOM C4 -0.03160 0.58020 0.13701 ATOM H4 0.06219 0.58784 0.13526 ATOM C5 -0.06853 0.42027 0.10006 ATOM C6 -0.18902 0.40838 0.10182 ATOM O7 -0.19823 0.23423 0.06040 ATOM B8 -0.08186 0.13972 0.03328 ATOM O9 -0.00094 0.25367 0.05752 ATOM C10 -0.04770 -0.06449 -0.01701 ATOM H10 -0.11928 -0.13922 -0.03219 ATOM C11 0.06681 -0.14761 -0.04131 ATOM H11 0.13529 -0.06714 -0.02463 ATOM C12 0.11429 -0.34036 -0.08936 ATOM C13 0.04058 -0.46700 -0.11693 ATOM H13 -0.05560 -0.42617 -0.10346 ATOM C14 0.08986 -0.64573 -0.16167 ATOM H14 0.03172 -0.74151 -0.18243 ATOM C15 0.21387 -0.70210 -0.17994 ATOM H15 0.25192 -0.84145 -0.21481 ATOM C16 0.28808 -0.57819 -0.15305 ATOM H16 0.38426 -0.62052 -0.16688 ATOM C17 0.23843 -0.39895 -0.10816 ATOM H17 0.29675 -0.30325 -0.08744 TITL PackStar III 2 SPACEGROUP P21/n CELL 3.860 14.500 25.940 90.000 64.500 90.000 ATOM H1 0.06910 0.70438 0.01112 ATOM C1 0.05137 0.70419 0.05359 ATOM C2 -0.00630 0.78495 0.08550 ATOM H2 -0.03394 0.84943 0.06714 ATOM C3 -0.02855 0.78362 0.14022 ATOM H3 -0.07318 0.84708 0.16366 ATOM C4 0.00580 0.70147 0.16566 ATOM H4 -0.01099 0.69962 0.20807 ATOM C5 0.06231 0.62278 0.13381 ATOM C6 0.08455 0.62410 0.07913 ATOM O7 0.14134 0.53653 0.05822 ATOM B8 0.15357 0.48161 0.10078 ATOM O9 0.10494 0.53435 0.14774 ATOM C10 0.21328 0.37618 0.09622 ATOM H10 0.24800 0.34272 0.05721 ATOM C11 0.22214 0.32714 0.13907 ATOM H11 0.18606 0.36370 0.17726 ATOM C12 0.27616 0.22670 0.14154 ATOM C13 0.32775 0.16710 0.09656 ATOM H13 0.32950 0.19362 0.05777 ATOM C14 0.37701 0.07365 0.10118 ATOM H14 0.41641 0.02871 0.06609 ATOM C15 0.37595 0.03756 0.15082 ATOM H15 0.41443 -0.03528 0.15427 ATOM C16 0.32518 0.09575 0.19576 ATOM H16 0.32388 0.06847 0.23440 ATOM C17 0.27578 0.18949 0.19102 ATOM H17 0.23642 0.23437 0.22618 TITL PackStar III 3 SPACEGROUP Cc CELL 6.990 10.030 25.170 90.000 46.700 90.000 ATOM H1 -0.95090 0.18557 0.12447 ATOM C1 -0.82662 0.13825 0.12969 ATOM C2 -0.90508 0.02416 0.17212 ATOM H2 -1.09554 -0.01789 0.20051 ATOM C3 -0.74265 -0.03577 0.17831 ATOM H3 -0.80905 -0.12359 0.21145 ATOM C4 -0.49400 0.01551 0.14239 ATOM H4 -0.36640 -0.03014 0.14681 ATOM C5 -0.41980 0.12752 0.10096 ATOM C6 -0.58207 0.18741 0.09476 ATOM O7 -0.45710 0.29581 0.05046 ATOM B8 -0.21634 0.30150 0.02963 ATOM O9 -0.19139 0.19778 0.06060 ATOM C10 -0.00574 0.40893 -0.02112 ATOM H10 -0.04848 0.48506 -0.04192 ATOM C11 0.22335 0.40859 -0.03911 ATOM H11 0.25713 0.33038 -0.01694 ATOM C12 0.44386 0.50333 -0.08661 ATOM C13 0.43924 0.61151 -0.12060 ATOM H13 0.26981 0.62915 -0.11282 ATOM C14 0.65118 0.69703 -0.16451 ATOM H14 0.64428 0.77991 -0.19028 ATOM C15 0.87259 0.67652 -0.17548 ATOM H15 1.03731 0.74338 -0.20972 ATOM C16 0.88008 0.56977 -0.14217 ATOM H16 1.05070 0.55301 -0.15033 ATOM C17 0.66721 0.48408 -0.09815 ATOM H17 0.67442 0.40120 -0.07239 TITL Rancel III 1 SPACEGROUP P21/c CELL 7.913 12.970 11.750 90.000 87.729 90.000 ATOM H1 0.34221 0.40541 -0.02620 ATOM C1 0.38479 0.35584 0.04004 ATOM C2 0.47482 0.39351 0.13097 ATOM H2 0.50261 0.47452 0.13510 ATOM C3 0.52891 0.32861 0.21578 ATOM H3 0.59798 0.36011 0.28464 ATOM C4 0.49557 0.22299 0.21374 ATOM H4 0.53692 0.17197 0.27906 ATOM C5 0.40704 0.18719 0.12390 ATOM C6 0.35303 0.25199 0.03921 ATOM O7 0.26914 0.19526 -0.03805 ATOM B8 0.27262 0.09493 0.00057 ATOM O9 0.35769 0.08915 0.10075 ATOM C1 0.19239 0.00263 -0.06019 ATOM H1 0.12914 0.01706 -0.13818 ATOM C1 0.20032 -0.09254 -0.01821 ATOM H1 0.26494 -0.10314 0.06003 ATOM C1 0.13074 -0.18844 -0.06544 ATOM C1 0.04272 -0.19127 -0.16606 ATOM H1 0.02276 -0.12157 -0.21314 ATOM C1 -0.01962 -0.28308 -0.20635 ATOM H1 -0.08714 -0.28391 -0.28399 ATOM C1 0.00443 -0.37427 -0.14713 ATOM H1 -0.04434 -0.44567 -0.17879 ATOM C1 0.09133 -0.37267 -0.04738 ATOM H1 0.11066 -0.44283 -0.00087 ATOM C1 0.15381 -0.28041 -0.00709 ATOM H1 0.22135 -0.27974 0.07064 TITL Rancel III 2 SPACEGROUP P-1 CELL 9.440 5.149 13.349 108.077 76.485 82.956 ATOM H1 0.43723 0.93025 0.14454 ATOM C1 0.35912 0.79583 0.13496 ATOM C2 0.29825 0.74267 0.04670 ATOM H2 0.33025 0.83881 -0.01365 ATOM C3 0.19763 0.56879 0.03544 ATOM H3 0.15283 0.53223 -0.03351 ATOM C4 0.15307 0.43980 0.11185 ATOM H4 0.07511 0.30458 0.10392 ATOM C5 0.21383 0.49408 0.19805 ATOM C6 0.31432 0.66771 0.20929 ATOM O7 0.35520 0.68215 0.30184 ATOM B8 0.27835 0.51501 0.34700 ATOM O9 0.19056 0.39770 0.28335 ATOM C1 0.28960 0.46712 0.45366 ATOM H1 0.36231 0.57081 0.49615 ATOM C1 0.21216 0.30271 0.49287 ATOM H1 0.14093 0.20353 0.44749 ATOM C1 0.21032 0.23547 0.59294 ATOM C1 0.29471 0.34257 0.66300 ATOM H1 0.36533 0.48094 0.64533 ATOM C1 0.28876 0.27278 0.75547 ATOM H1 0.35447 0.35711 0.80857 ATOM C1 0.19840 0.09437 0.78021 ATOM H1 0.19404 0.04046 0.85234 ATOM C1 0.11420 -0.01331 0.71160 ATOM H1 0.04386 -0.15163 0.72999 ATOM C1 0.12035 0.05703 0.61882 ATOM H1 0.05449 -0.02759 0.56577 TITL Rancel III 3 SPACEGROUP P212121 CELL 13.876 12.030 7.196 90.000 90.000 90.000 ATOM H1 0.82275 0.52608 0.57310 ATOM C1 0.78350 0.45644 0.51841 ATOM C2 0.82982 0.36027 0.45683 ATOM H2 0.90709 0.35547 0.46415 ATOM C3 0.77821 0.27111 0.38663 ATOM H3 0.81611 0.19826 0.34037 ATOM C4 0.67787 0.27384 0.37465 ATOM H4 0.63714 0.20518 0.32045 ATOM C5 0.63345 0.36886 0.43568 ATOM C6 0.68499 0.45788 0.50578 ATOM O7 0.62220 0.53974 0.55495 ATOM B8 0.53161 0.49952 0.51395 ATOM O9 0.53784 0.39382 0.44007 ATOM C1 0.43704 0.56415 0.54654 ATOM H1 0.44162 0.64638 0.60533 ATOM C1 0.35175 0.52036 0.50375 ATOM H1 0.35083 0.43784 0.44528 ATOM C1 0.25534 0.57073 0.52601 ATOM C1 0.24091 0.67694 0.59911 ATOM H1 0.30147 0.72625 0.64237 ATOM C1 0.14919 0.71996 0.61681 ATOM H1 0.13935 0.80191 0.67340 ATOM C1 0.06968 0.65796 0.56195 ATOM H1 -0.00168 0.69177 0.57596 ATOM C1 0.08284 0.55268 0.48933 ATOM H1 0.02177 0.50397 0.44642 ATOM C1 0.17498 0.50965 0.47168 ATOM H1 0.18469 0.42761 0.41501 ---------- X-Sun-Data-Type: default X-Sun-Data-Description: default X-Sun-Data-Name: table_5 X-Sun-Charset: us-ascii X-Sun-Content-Lines: 270 TITL Experimental propane 1 SPACEGROUP P21/n CELL 4.148 12.612 6.977 90.000 91.282 90.000 ATOM C1 0.21730 0.94820 0.21996 ATOM H1A -0.01081 0.94710 0.18975 ATOM H1B 0.32763 0.92754 0.10586 ATOM H1C 0.28183 1.02190 0.24754 ATOM C2 0.30850 0.87541 0.38809 ATOM H2A 0.18827 0.89727 0.50161 ATOM H2B 0.53599 0.88301 0.41977 ATOM C3 0.23060 0.75914 0.34494 ATOM H3A 0.00680 0.74842 0.32072 ATOM H3B 0.34279 0.73474 0.23214 ATOM H3C 0.29904 0.71276 0.45293 TITL MPA propane 1 CELL 8.0644 4.0738 10.5384 90.0 90.0 90.0 SPACEGROUP P212121 ATOM C1 0.13697 0.04447 0.13602 ATOM C2 0.00230 -0.02570 0.03714 ATOM C3 0.06323 0.03840 -0.09831 ATOM H11 0.09692 0.00233 0.22505 ATOM H12 0.17539 0.27955 0.13307 ATOM H13 0.23807 -0.09663 0.12298 ATOM H21 -0.09799 0.11405 0.05508 ATOM H22 -0.03560 -0.26034 0.04503 ATOM H31 -0.02529 -0.00773 -0.16331 ATOM H32 0.09865 0.27323 -0.11079 ATOM H33 0.16133 -0.10294 -0.12089 TITL MPA propane 2 CELL 4.0722 8.0825 10.51 90.0 90.18 90.0 SPACEGROUP P21/c ATOM C1 0.21326 0.13774 0.11415 ATOM C2 0.28346 0.00322 0.21318 ATOM C3 0.22401 0.06456 0.34898 ATOM H11 0.25234 0.09742 0.02488 ATOM H12 0.35666 0.23795 0.12673 ATOM H13 -0.02108 0.17722 0.11768 ATOM H21 0.51725 -0.03575 0.20469 ATOM H22 0.14130 -0.09620 0.19569 ATOM H31 0.27015 -0.02386 0.41408 ATOM H32 0.36784 0.16179 0.37112 ATOM H33 -0.00990 0.10106 0.36207 TITL MSI-PP propane 1 SPACEGROUP P-1 CELL 6.69974 8.57766 4.29526 67.75874 60.55831 88.05106 ATOM C1 0.88679 0.19411 0.29959 ATOM C2 0.73513 0.32756 0.23337 ATOM C3 0.48792 0.24480 0.37444 ATOM H1 0.91170 0.11845 0.13273 ATOM H2 1.05729 0.25923 0.20229 ATOM H3 0.80433 0.10816 0.61050 ATOM H4 0.72012 0.40595 0.39091 ATOM H5 0.82203 0.41164 -0.07988 ATOM H6 0.49727 0.17086 0.21117 ATOM H7 0.39770 0.15998 0.68689 ATOM H8 0.38715 0.34436 0.32801 TITL MSI-PP propane 2 SPACEGROUP P21/n CELL 9.67925 10.44973 4.28494 90.00000 64.55873 90.00000 ATOM C1 -0.20765 -0.49804 0.53442 ATOM C2 -0.23858 -0.35633 0.64390 ATOM C3 -0.40252 -0.33262 0.92371 ATOM H1 -0.28790 -0.53185 0.43561 ATOM H2 -0.09174 -0.50841 0.33124 ATOM H3 -0.21893 -0.55734 0.75367 ATOM H4 -0.15681 -0.32528 0.74181 ATOM H5 -0.22026 -0.29852 0.41718 ATOM H6 -0.48620 -0.35825 0.82662 ATOM H7 -0.42433 -0.38923 1.15391 ATOM H8 -0.41685 -0.23170 0.99551 TITL MSI-PP propane 3 SPACEGROUP P21/c CELL 9.92974 6.38758 6.19762 90.00000 87.72798 90.00000 ATOM C1 -0.35923 -0.18515 0.40044 ATOM C2 -0.32444 -0.32102 0.59642 ATOM C3 -0.42438 -0.29170 0.79119 ATOM H1 -0.35606 -0.01944 0.44253 ATOM H2 -0.28619 -0.21371 0.26775 ATOM H3 -0.45951 -0.22377 0.34638 ATOM H4 -0.32457 -0.48552 0.54841 ATOM H5 -0.22305 -0.28127 0.64525 ATOM H6 -0.42581 -0.12897 0.84460 ATOM H7 -0.52579 -0.33679 0.74825 ATOM H8 -0.39402 -0.38997 0.92462 TITL UPACK propane 1 SPACEGROUP P-1 CELL 4.05131 6.48680 7.63633 76.277 82.305 60.305 ATOM C1 -0.008509 0.390179 0.306124 ATOM H1 -0.041506 0.567437 0.239829 ATOM H2 0.229549 0.303766 0.397075 ATOM H3 -0.264130 0.418237 0.387456 ATOM C2 0.056569 0.236676 0.167735 ATOM H4 0.304335 0.220273 0.083343 ATOM H5 -0.185089 0.329711 0.078264 ATOM C3 0.113877 -0.016426 0.255909 ATOM H6 0.167335 -0.123117 0.154538 ATOM H7 -0.135723 -0.007293 0.335115 ATOM H8 0.355103 -0.113858 0.345600 TITL UPACK propane 2 SPACEGROUP P21/c CELL 4.15276 6.53935 12.44516 90.000 86.428 90.000 ATOM C1 0.214342 0.287145 0.052943 ATOM H1 0.303437 0.261216 -0.030080 ATOM H2 0.326581 0.426583 0.080637 ATOM H3 -0.044526 0.313930 0.053067 ATOM C2 0.290607 0.104450 0.123975 ATOM H4 0.548782 0.073950 0.116018 ATOM H5 0.172664 -0.032188 0.095229 ATOM C3 0.187896 0.139598 0.242821 ATOM H6 0.256088 0.010274 0.291608 ATOM H7 -0.072346 0.159296 0.255012 ATOM H8 0.302991 0.275369 0.273574 TITL UPACK propane 3 SPACEGROUP P-1 CELL 4.13380 6.46818 8.03166 52.317 85.834 86.213 ATOM C1 0.187538 0.242209 0.237915 ATOM H1 0.252348 0.445826 0.121486 ATOM H2 0.305373 0.167137 0.382699 ATOM H3 -0.073863 0.237531 0.269046 ATOM C2 0.291251 0.083406 0.158778 ATOM H4 0.551156 0.101400 0.120968 ATOM H5 0.173533 0.165847 0.012212 ATOM C3 0.212047 -0.206070 0.319498 ATOM H6 0.294241 -0.314485 0.260302 ATOM H7 -0.048187 -0.232138 0.354339 ATOM H8 0.330093 -0.294972 0.467059 TITL UPACK/Ab-initio propane 1 SPACEGROUP P21/c CELL 6.776 12.568 7.797 90.000 31.350 90.000 ATOM C1 -0.00492 0.05219 0.28712 ATOM H1 0.04557 -0.03178 0.21132 ATOM H2 -0.24636 0.05244 0.55788 ATOM H3 0.25070 0.07962 0.16818 ATOM C2 -0.08517 0.12284 0.19060 ATOM H4 -0.34739 0.09502 0.31945 ATOM H5 0.15009 0.11429 -0.07799 ATOM C3 -0.12684 0.24041 0.27030 ATOM H6 -0.16744 0.29117 0.18524 ATOM H7 0.12946 0.27010 0.14788 ATOM H8 -0.37412 0.25384 0.53958 TITL UPACK/Ab-initio propane 2 CELL 25.401 4.067 13.066 90.000 14.949 90.000 SPACEGROUP P21/c ATOM C1 0.23219 0.26974 0.27245 ATOM H1 0.11909 0.19476 0.54374 ATOM H2 0.26165 0.53677 0.22761 ATOM H3 0.37668 0.13765 0.01821 ATOM C2 0.15550 0.19315 0.30828 ATOM H4 0.01045 0.32802 0.56636 ATOM H5 0.11888 -0.07320 0.37146 ATOM C3 0.31243 0.28244 -0.06891 ATOM H6 0.25763 0.21458 -0.04367 ATOM H7 0.45951 0.15257 -0.33248 ATOM H8 0.34528 0.55042 -0.13127 TITL UPACK/Ab-initio propane 3 CELL 6.554 4.058 13.530 90.000 76.145 90.000 SPACEGROUP P21/c ATOM C1 0.38610 0.21105 0.15619 ATOM H1 0.55337 0.28584 0.12922 ATOM H2 0.38354 -0.05763 0.17224 ATOM H3 0.32210 0.33915 0.22968 ATOM C2 0.25952 0.29467 0.07781 ATOM H4 0.32548 0.16011 0.00553 ATOM H5 0.27671 0.56182 0.05939 ATOM C3 0.02583 0.21099 0.11614 ATOM H6 -0.06442 0.27878 0.05934 ATOM H7 -0.04599 0.34522 0.18762 ATOM H8 0.00106 -0.05659 0.13198 TITL PackStar propane 1 SPACEGROUP P212121 CELL 3.990 8.720 10.320 90.000 90.000 90.000 ATOM H1 0.19739 0.33399 0.46164 ATOM C1 0.29313 0.38333 0.37242 ATOM C2 0.36411 0.25927 0.27169 ATOM C3 0.49874 0.32866 0.14623 ATOM H2 0.51880 0.44703 0.39609 ATOM H3 0.10841 0.46476 0.33727 ATOM H4 0.54883 0.17784 0.30684 ATOM H5 0.13844 0.19558 0.24802 ATOM H6 0.54922 0.24042 0.07459 ATOM H7 0.32027 0.40842 0.10420 ATOM H8 0.73066 0.39069 0.16302 TITL PackStar propane 2 SPACEGROUP P212121 CELL 4.190 8.190 11.020 90.000 90.000 90.000 ATOM H1 0.24188 0.31508 0.24057 ATOM C1 0.21226 0.33971 0.14442 ATOM C2 0.18730 0.52278 0.12006 ATOM C3 0.14565 0.55742 -0.01515 ATOM H2 -0.00066 0.27599 0.11423 ATOM H3 0.41484 0.28673 0.09724 ATOM H4 -0.01528 0.57576 0.16723 ATOM H5 0.40022 0.58650 0.15025 ATOM H6 0.12789 0.68762 -0.03247 ATOM H7 0.34620 0.51106 -0.06718 ATOM H8 -0.06931 0.50032 -0.05019 TITL PackStar propane 3 SPACEGROUP P212121 CELL 6.830 7.320 8.100 90.000 90.000 90.000 ATOM H1 -0.06408 0.38839 0.34604 ATOM C1 0.06618 0.46732 0.37460 ATOM C2 0.25192 0.36000 0.33465 ATOM C3 0.43509 0.47099 0.37481 ATOM H2 0.06007 0.50317 0.50457 ATOM H3 0.05920 0.59326 0.30402 ATOM H4 0.25890 0.23406 0.40523 ATOM H5 0.25803 0.32415 0.20468 ATOM H6 0.56718 0.39466 0.34639 ATOM H7 0.43932 0.59704 0.30424 ATOM H8 0.44019 0.50695 0.50478 TITL Rancel propane 1 SPACEGROUP Pna21 CELL 9.150 10.136 4.140 90.000 90.000 90.000 ATOM C5 0.15888 0.13167 0.35968 ATOM C6 0.05263 0.24217 0.26743 ATOM C7 0.12953 0.37103 0.18540 ATOM H1C5 0.09804 0.04287 0.41522 ATOM H2C5 0.22167 0.16119 0.56933 ATOM H3C5 0.23232 0.11254 0.15995 ATOM H1C6 -0.02058 0.25942 0.46861 ATOM H2C6 -0.00992 0.21075 0.05909 ATOM H1C7 0.04912 0.44509 0.12240 ATOM H2C7 0.20252 0.35568 -0.01708 ATOM H3C7 0.19186 0.40433 0.39230 TITL Rancel propane 2 SPACEGROUP P-1 CELL 15.014 4.336 4.142 102.528 69.189 60.349 ATOM C5 0.35362 -0.01505 0.28494 ATOM C6 0.23853 0.41080 0.44077 ATOM C7 0.13026 0.42443 0.50157 ATOM H1C5 0.42721 -0.00558 0.24777 ATOM H2C5 0.38015 -0.21865 0.00346 ATOM H3C5 0.33516 -0.12307 0.49303 ATOM H1C6 0.25876 0.51532 0.23089 ATOM H2C6 0.21375 0.61094 0.72063 ATOM H1C7 0.05194 0.73197 0.61155 ATOM H2C7 0.10828 0.32333 0.71307 ATOM H3C7 0.15327 0.22774 0.22350 TITL Rancel propane 3 SPACEGROUP P-1 CELL 4.181 8.143 6.793 76.013 59.757 77.699 ATOM C5 0.52543 0.17901 0.12198 ATOM C6 0.45547 0.32118 0.25559 ATOM C7 0.39303 0.25446 0.50048 ATOM H1C5 0.56771 0.23406 -0.05025 ATOM H2C5 0.28728 0.10691 0.21067 ATOM H3C5 0.77094 0.09519 0.11072 ATOM H1C6 0.21092 0.40439 0.26389 ATOM H2C6 0.69475 0.39267 0.16390 ATOM H1C7 0.34526 0.36039 0.58594 ATOM H2C7 0.63645 0.17182 0.49519 ATOM H3C7 0.15279 0.18354 0.59514