Electronic Supplementary Material for CrystEngComm This journal is © The Royal Society of Chemistry 2003 acetic acid 0.0 0.0 0.0 0.0 0.0 6 0 0.010001 99. 0 0 0.000000 0.0 0 -1 8 0 0 0.4436 0.0 1 3 0.75810 0.00 2 3 -.41720 0.00 3 18 -.60210 0.00 4 17 -.54370 0.00 5 1 0.11650 0.00 6 1 0.13090 0.00 7 1 0.13310 0.00 8 26 0.42440 0.00 0.00000 15.0000 35.0000 13.3100 4.0900 5.7690 90.0000 90.0000 90.0000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 .679777 -.701784 -.213079 -.249450 -.494440 .832648 -.689694 -.512862 -.511169 1.693698 1.353791 1.497056 4 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .500 .500 .500 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .500 .500 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .000 .500 99 acetamide 0.0 0.0 0.0 0.0 0.0 4 0 0.000001 99. 0 0 0.000000 0.0 0 -1 9 0 0 0.4022 0.0 1 3 -0.5248 0.00 2 3 0.8276 0.00 3 17 -0.5680 0.00 4 20 -0.9987 0.00 5 1 0.1458 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1.000 .000 .000 .000 1.000 .000 .000 .000 .769608 .471101 -.431007 -.495119 .014068 -.868711 -.403188 .881967 .244078 .762380 1.314561 -3.425688 4 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .500 .500 .000 -1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .500 .500 -1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .500 .000 .500 99 naphthoquinone 0.0000 0.0000 0.0000 0.000 0.000 4 0 0.000001 99. 0 0 0.000000 0.0 0 -1 18 0 0 0.3486 0.0 1 3 0.558400 1.25 2 3 -0.10700 1.25 3 3 -0.23840 1.25 4 3 -0.24120 1.25 5 3 0.56760 1.25 6 3 -0.06370 1.25 7 3 -0.12160 1.25 8 3 -0.10480 1.25 9 3 -0.09820 1.25 10 3 -0.06150 1.25 11 5 -0.45460 0.00 12 5 -0.45540 0.00 13 1 0.157600 0.00 14 1 0.167100 0.00 15 1 0.112700 0.00 16 1 0.131300 0.00 17 1 0.129600 0.00 18 1 0.122400 0.00 .0000 15.0000 25.0000 8.2700 7.7600 11.7100 90.0000 99.5000 90.0000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 .852871 .495642 -.164162 -.358007 .326275 -.874857 -.380055 .804912 .455714 1.991314 -.343786 .206768 4 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .500 .500 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .500 .500 99 naphthalene 0.0000 0.0000 0.00 0.0 0.0 4 0 0.000001 99. 0 0 0.000000 0.0 0 -1 18 0 0 0.2834 0.0 1 3 -0.10000 1.25 2 3 -0.25200 1.25 3 3 0.19600 1.80 4 3 -0.25200 1.25 5 3 -0.10000 1.25 6 3 -0.10000 1.25 7 3 -0.25200 1.25 8 3 0.19600 1.80 9 3 -0.25200 1.25 10 3 -0.10000 1.25 11 1 0.114000 0.00 12 1 0.140000 0.00 13 1 0.140000 0.00 14 1 0.114000 0.00 15 1 0.114000 0.00 16 1 0.140000 0.00 17 1 0.140000 0.00 18 1 0.114000 0.00 .0000 15.0000 25.0000 8.2128 5.9727 8.6475 90.0000 123.3880 90.0000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 .837265 .312053 -.449010 -.439212 .872932 -.212324 .325699 .374982 .867934 .000000 .000000 .000000 2 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .500 .500 .000 99 nitrotoluene 0.0 0.0 0.0 0.0 0.0 4 0 0.000001 99. 0 0 0.000000 0.0 0 -1 17 0 0 0.3579 0.0 1 3 0.1216 1.25 2 3 -0.2496 1.25 3 3 -0.1431 1.25 4 3 0.2339 1.25 5 3 -0.1499 1.25 6 3 -0.2349 1.25 7 3 -0.4756 0.00 8 4 0.6454 0.00 9 5 -0.3870 0.00 10 5 -0.3845 0.00 11 1 0.1721 0.00 12 1 0.1363 0.00 13 1 0.1393 0.00 14 1 0.1626 0.00 15 1 0.1335 0.00 16 1 0.1429 0.00 17 1 0.1369 0.00 .0000 15.0000 25.0000 6.4300 14.0700 15.6600 90.0000 90.0000 90.0000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 .365531 .768911 .524559 .921737 -.377465 -.089002 .129568 .516038 -.846709 .399669 1.698171 .227244 8 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .500 .000 .500 1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .500 .000 .500 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .500 .500 .000 -1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .500 .500 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .500 .500 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .500 .500 99 oxalic acid (oxal03) 0.0 0.0 0.0 0.0 0.0 4 0 0.000001 99. 0 0 0.000000 0.0 0 -1 8 0 0 0.4535 0.0 1 3 0.58950 0.00 2 17 -.46720 0.00 3 18 -.55580 0.00 4 3 0.57970 0.00 5 17 -.46420 0.00 6 18 -.55290 0.00 7 26 0.43530 0.00 8 26 0.43560 0.00 .0000 15.0000 25.0000 6.5480 7.8440 6.0860 90.0000 90.0000 90.0000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -.485653 .328160 .810217 -.563403 -.826177 -.003086 .668370 -.457978 .586121 .000000 .000000 .000000 4 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .500 .000 .500 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .500 .500 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .500 .500 99 pyridone 0.0 0.0 0.0 0.0 0.0 4 0 0.000001 99. 0 0 0.000000 0.0 0 -1 12 0 0 0.3082 0.0 1 19 -0.3316 0.00 2 17 -0.5798 0.00 3 3 0.6108 0.00 4 3 -0.2851 1.25 5 3 0.0109 1.25 6 3 -0.2413 1.25 7 3 -0.0096 1.25 8 27 0.3098 0.00 9 1 0.1454 0.00 10 1 0.1002 0.00 11 1 0.1421 0.00 12 1 0.1282 0.00 .0000 15.0000 25.0000 13.6450 5.9000 5.6920 90.0000 90.0000 90.0000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 .528178 .459065 .714344 -.031827 .851374 -.523593 -.848537 .253815 .464288 4.569029 1.234282 3.247571 4 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .500 .500 .000 -1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .500 .500 -1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .500 .000 .500 99 acetylene dimer 0.0 0.0 0.000 0.0 0.00 4 0 0.000001 99. 0 0 0.000000 0.0 2 0 4 0 0 0.4011 0.0 1 3 -0.2587 1.25 2 3 -0.2587 1.25 3 1 0.2587 0.0 4 1 0.2587 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.1 0.0 90. 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.2 0.0 90.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.3 0.0 90. 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.40 0.0 90.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.50 0.0 90.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.60 0.0 90.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.70 0.0 90.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.8 0.0 90.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.9 0.0 90.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 90.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.2 0.0 90.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.4 0.0 90.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.8 0.0 90.0 0.0 0.0 99 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.2 0.0 90.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 90.0 0.0 0.0 99 pyrimidine 0.0 0.0 0.0 0.0 0.0 4 0 0.000001 99. 0 0 0.000000 0.0 0 -1 10 0 0 0.3817 0.0 1 3 0.82540 1.25 2 3 0.60370 1.25 3 3 -.65920 1.25 4 3 0.59340 1.25 5 4 -.77130 0.00 6 4 -.76860 0.00 7 1 -.04180 0.00 8 1 0.00180 0.00 9 1 0.21130 0.00 10 1 0.00530 0.00 .0000 15.0000 25.0000 11.6980 9.4930 3.8060 90.0000 90.0000 90.0000 1.000 .000 0.000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 .267549 .648213 -.712907 -.208478 .761298 .613972 .940720 -.015642 .338823 1.375562 2.409909 -.158063 4 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .500 .500 .500 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .500 .500 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .000 .500 99 phthalic anhydride 0.0000 0.0000 0.0000 0.000 0.00 4 0 0.000001 99. 0 0 0.000000 0.0 0 -1 15 0 0 0.3821 0.0 1 3 0.0000 0.00 2 3 0.0000 0.00 3 3 0.0000 1.25 4 3 0.0000 1.25 5 3 0.0000 1.25 6 3 0.0000 1.25 7 3 0.0000 1.25 8 3 0.0000 1.25 9 5 0.0000 0.00 10 5 0.0000 0.00 11 5 0.0000 0.00 12 1 0.0000 0.00 13 1 0.0000 0.00 14 1 0.0000 0.00 15 1 0.0000 0.00 .0000 15.0000 25.0000 7.8590 14.1730 5.9110 90.0000 90.0000 90.0000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 .866827 -.459949 -.192505 -.019391 .354695 -.934781 .498233 .814026 .298540 -1.555180 -5.254267 -2.811058 4 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .500 .500 .500 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .500 .500 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .000 .500 99 pyrazine 0.0 0.0 0.0 0.0 0.0 4 0 0.000001 99. 0 0 0.000000 0.0 0 -1 10 0 0 0.3652 0.0 1 4 -0.4811 0.00 2 3 0.21550 1.25 3 3 0.21550 1.25 4 3 0.21550 1.25 5 3 0.21550 1.25 6 4 -0.4811 0.00 7 1 0.02510 0.00 8 1 0.02510 0.00 9 1 0.02510 0.00 10 1 0.02510 0.00 .0000 15.0000 25.0000 9.3160 3.8150 5.9110 90.0000 90.0000 90.0000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 .000000 1.000000 -.000004 .923784 -.000001 -.382914 -.382914 -.000004 -.923784 .000000 .000000 .000000 2 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .500 .500 .500 99 succinic acid 0.0000 0.0000 0.0000 0.0000 0.0000 4 0 0.000001 99. 0 0 0.000000 0.0 0 -1 14 0 0 0.4478 0.0 1 3 -0.15440 0.00 2 3 0.67480 0.00 3 17 -0.52860 0.00 4 18 -0.60170 0.00 5 3 -0.06760 0.00 6 3 0.64740 0.00 7 17 -0.52160 0.00 8 18 -0.60920 0.00 9 1 0.07820 0.00 10 1 0.07690 0.00 11 1 0.06120 0.00 12 1 0.06450 0.00 13 26 0.4368 0.00 14 26 0.4434 0.00 .0000 15.00000 25.0000 5.4640 8.7660 5.0040 90.0000 93.2900 90.0000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 .590900 -.160268 -.790665 .486689 .852455 .190932 .643406 -.497629 .581716 .000000 .000000 .000000 2 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .500 .500 99 succinic anhydride 0.0000 0.0000 0.0000 0.000 0.00 4 0 0.000001 99. 0 0 0.000000 0.0 0 -1 11 0 0 0.4540 0.0 1 3 0.6963 0.00 2 5 -0.4716 0.00 3 3 0.6963 0.00 4 5 -0.4716 0.00 5 5 -0.4020 0.00 6 3 -0.2435 0.00 7 1 0.1099 0.00 8 1 0.1099 0.00 9 3 -0.2435 0.00 10 1 0.1099 0.00 11 1 0.1099 0.00 .0000 15.0000 25.0000 5.4257 6.9746 11.7167 90.0000 90.0000 90.0000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -.502625 .819726 -.274622 .752946 .571177 .326846 .424782 -.042495 -.904298 2.004421 .674497 -1.451947 4 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .500 .500 .000 -1.000 .000 .000 .000 1.000 .000 .000 .000 -1.000 .000 .500 .500 -1.000 .000 .000 .000 -1.000 .000 .000 .000 1.000 .500 .000 .500 99 tetroxocane 0.0000 0.0000 0.0000 0.000 0.00 4 0 0.000001 99. 0 0 0.000000 0.0 0 -1 16 0 0 0.4584 0.0 1 3 0.2566 0.00 2 3 0.2640 0.00 3 5 -.3536 0.00 4 5 -.3358 0.00 5 5 -.3358 0.00 6 3 0.2639 0.00 7 3 0.2565 0.00 8 5 -.3535 0.00 9 1 0.0212 0.00 10 1 0.0664 0.00 11 1 0.0180 0.00 12 1 0.0632 0.00 13 1 0.0632 0.00 14 1 0.0180 0.00 15 1 0.0665 0.00 16 1 0.0212 0.00 .0000 15.0000 25.0000 11.4550 4.1600 12.2320 90.0000 108.4000 90.0000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 -.000002 .989481 -.144662 1.000000 .000002 .000000 .000000 -.144662 -.989481 -.965255 .987120 2.901667 4 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .000 .000 .000 1.000 .500 .500 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .000 .000 .000 -1.000 .500 .500 .000 99 acetylene-water dimer 0.0 0.000 0.0000 0.000 0.000 4 0 0.000001 99. 4 0 0.000001 99. 1 1 4 3 0 0.4011 0.0 1 3 -0.2587 1.25 2 3 -0.2587 1.25 3 1 0.2587 0.0 4 1 0.2587 0.0 0.4921 0.0 1 5 -0.7560 0.0 2 1 0.3780 0.0 3 1 0.3780 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.06 0.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.16 0.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.26 0.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.36 0.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.46 0.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.56 0.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.66 0.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.76 0.0 0.0 0.0 0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.86 0.0 0.0 0.0 0 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