Macrocyclic Oligofurans: Synthesis, Solid State Structure and Electronic Properties Sandip V. Mulay(1,4)#, Or Dishi(1)#, Yuan Fang(2)#, Muhammad R. Niazi(2), Linda J. W. Shimon(3), Dmitrii F. Perepichka(2)* and Ori Gidron(1)* (1)Institute of Chemistry, The Hebrew University of Jerusalem, Edmond J. Safra Campus, Jerusalem, Israel. (2)Department of Chemistry and Center for Self-Assembled Chemical Structures, McGill University, Montreal, QC, H3A 0B8 Canada. (3)Chemical Research Support Unit, Weizmann Institute of Science, Rehovot, Israel. (4)Current address: Artificial Photosynthesis Research Group, Korea Research Institute of Chemical Technology (KRICT), 100 Jang-dong, Yuseong, Daejeon 305 600, Republic of Korea. #These authors contributed equally. L-1BFI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727340 -1.776218 0.000143 2 6 0 -2.895389 -0.432748 0.000135 3 8 0 -1.395663 -2.098965 -0.000157 4 6 0 -1.580463 0.135836 -0.000016 5 1 0 -3.820800 0.120247 0.000234 6 6 0 -0.710105 -0.931958 -0.000088 7 6 0 -1.315943 1.577756 -0.000043 8 6 0 0.710104 -0.931959 -0.000084 9 8 0 -2.227856 2.384571 0.000228 10 7 0 0.000001 2.067010 -0.000457 11 6 0 1.580466 0.135834 -0.000008 12 8 0 1.395657 -2.098969 -0.000156 13 6 0 1.315944 1.577751 -0.000029 14 6 0 2.895389 -0.432752 0.000160 15 6 0 2.727333 -1.776221 0.000164 16 8 0 2.227863 2.384564 0.000158 17 1 0 3.820802 0.120240 0.000274 18 1 0 3.401472 -2.616364 0.000242 19 1 0 -3.401480 -2.616360 0.000210 20 1 0 0.000007 3.081631 -0.000358 --------------------------------------------------------------------- L-2BFI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.197589 2.874635 0.000176 2 6 0 -6.093843 1.858937 -0.000081 3 6 0 -5.329087 0.648786 -0.000238 4 6 0 -4.007113 1.041048 0.000090 5 8 0 -3.915877 2.391795 0.000177 6 1 0 -7.169914 1.924162 -0.000241 7 6 0 -2.836976 0.241811 0.000138 8 6 0 -2.717355 -1.132642 0.000347 9 8 0 -1.612539 0.821424 0.000159 10 6 0 -1.319508 -1.407474 0.000157 11 6 0 -0.687712 -0.196130 0.000108 12 1 0 -0.864655 -2.384473 0.000208 13 6 0 0.687692 0.196501 0.000041 14 6 0 1.319586 1.407780 -0.000040 15 8 0 1.612488 -0.821142 0.000027 16 6 0 2.717421 1.132859 -0.000163 17 1 0 0.864797 2.384813 -0.000090 18 6 0 2.836948 -0.241624 -0.000010 19 6 0 4.006981 -1.040966 -0.000003 20 6 0 5.328942 -0.648963 0.000139 21 8 0 3.915476 -2.391758 -0.000025 22 6 0 6.093560 -1.859115 -0.000001 23 6 0 5.197471 -2.874940 -0.000099 24 1 0 7.169660 -1.923906 0.000043 25 6 0 -5.923493 -0.691199 -0.000808 26 6 0 -3.750687 -2.175899 0.000808 27 6 0 3.750894 2.175954 -0.000477 28 6 0 5.923586 0.690905 0.000461 29 8 0 3.448940 3.354832 0.000003 30 8 0 7.131024 0.843359 -0.000227 31 8 0 -7.130909 -0.843798 -0.000086 32 8 0 -3.448503 -3.354726 -0.000342 33 7 0 -5.111900 -1.838112 -0.000031 34 7 0 5.112068 1.837905 -0.000051 35 1 0 -5.281552 3.948565 0.000306 36 1 0 -5.684596 -2.675779 -0.000156 37 1 0 5.684871 2.675504 -0.000100 38 1 0 5.281105 -3.948899 -0.000171 --------------------------------------------------------------------- L-3BFI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.104384 0.257587 0.001102 2 6 0 -9.281147 -1.085583 0.001171 3 6 0 -7.971277 -1.662681 0.001086 4 6 0 -7.093502 -0.599468 0.000910 5 8 0 -7.771665 0.572377 0.000914 6 1 0 -10.210376 -1.632140 0.001297 7 6 0 -5.676501 -0.609408 0.000740 8 6 0 -4.810202 -1.683224 0.000705 9 8 0 -4.984557 0.554943 0.000577 10 6 0 -3.497089 -1.131109 0.000503 11 6 0 -3.649006 0.226867 0.000430 12 1 0 -2.574785 -1.688737 0.000424 13 6 0 -2.729653 1.321968 0.000235 14 6 0 -2.889160 2.679807 0.000142 15 8 0 -1.393108 1.000994 0.000107 16 6 0 -1.580771 3.239771 -0.000065 17 1 0 -3.815551 3.230462 0.000208 18 6 0 -0.706717 2.170129 -0.000079 19 6 0 0.706699 2.170116 -0.000250 20 6 0 1.580765 3.239747 -0.000446 21 8 0 1.393069 1.000972 -0.000231 22 6 0 2.889149 2.679765 -0.000551 23 6 0 2.729625 1.321930 -0.000423 24 1 0 3.815547 3.230407 -0.000709 25 6 0 3.648951 0.226811 -0.000447 26 6 0 3.497042 -1.131160 -0.000332 27 8 0 4.984523 0.554894 -0.000617 28 6 0 4.810150 -1.683282 -0.000450 29 1 0 2.574728 -1.688774 -0.000186 30 6 0 5.676451 -0.609449 -0.000619 31 6 0 7.093436 -0.599521 -0.000781 32 6 0 7.971332 -1.662611 -0.000803 33 8 0 7.771523 0.572442 -0.000937 34 6 0 9.281137 -1.085487 -0.000982 35 6 0 9.104324 0.257673 -0.001081 36 1 0 10.210333 -1.632115 -0.001039 37 6 0 -7.716521 -3.106856 0.001161 38 6 0 -5.085326 -3.126088 0.000833 39 6 0 -1.315382 4.683854 -0.000219 40 6 0 1.315399 4.683833 -0.000540 41 6 0 5.085362 -3.126111 -0.000388 42 6 0 7.716621 -3.106803 -0.000667 43 8 0 -2.228700 5.487534 -0.000194 44 8 0 2.228730 5.487499 -0.000717 45 8 0 4.176483 -3.934783 -0.000225 46 8 0 8.633777 -3.906485 -0.000728 47 8 0 -8.633667 -3.906554 0.001278 48 8 0 -4.176350 -3.934661 0.000760 49 7 0 6.403375 -3.605550 -0.000513 50 7 0 -6.403274 -3.605613 0.001054 51 7 0 0.000012 5.172753 -0.000440 52 1 0 -9.773701 1.101623 0.001138 53 1 0 -6.410684 -4.620371 0.001115 54 1 0 0.000020 6.187577 -0.000533 55 1 0 6.410801 -4.620311 -0.000449 56 1 0 9.773575 1.101752 -0.001226 --------------------------------------------------------------------- L-4BFI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -12.227513 1.370570 0.001986 2 6 0 -12.606656 0.069898 0.001943 3 6 0 -11.399919 -0.699817 0.001338 4 6 0 -10.370575 0.217452 0.001094 5 8 0 -10.862387 1.478816 0.001488 6 1 0 -13.608165 -0.329047 0.002268 7 6 0 -8.971657 -0.008167 0.000545 8 6 0 -8.279441 -1.201651 0.000092 9 8 0 -8.110062 1.036909 0.000448 10 6 0 -6.897580 -0.856508 -0.000303 11 6 0 -6.840190 0.508599 -0.000059 12 1 0 -6.071207 -1.548352 -0.000709 13 6 0 -5.763708 1.449579 -0.000253 14 6 0 -5.712558 2.815846 -0.000286 15 8 0 -4.492367 0.927016 -0.000499 16 6 0 -4.333865 3.168050 -0.000544 17 1 0 -6.543350 3.502276 -0.000143 18 6 0 -3.634580 1.976982 -0.000666 19 6 0 -2.237941 1.760193 -0.000852 20 6 0 -1.210370 2.683406 -0.000970 21 8 0 -1.739219 0.499802 -0.000861 22 6 0 -0.003314 1.929763 -0.001043 23 6 0 -0.368872 0.612157 -0.000960 24 1 0 0.996084 2.333193 -0.001140 25 6 0 0.368872 -0.612157 -0.000963 26 6 0 0.003314 -1.929763 -0.001054 27 8 0 1.739219 -0.499802 -0.000863 28 6 0 1.210370 -2.683406 -0.000985 29 1 0 -0.996084 -2.333194 -0.001153 30 6 0 2.237941 -1.760193 -0.000861 31 6 0 3.634580 -1.976982 -0.000676 32 6 0 4.333865 -3.168050 -0.000561 33 8 0 4.492367 -0.927016 -0.000502 34 6 0 5.712558 -2.815846 -0.000300 35 6 0 5.763708 -1.449579 -0.000259 36 1 0 6.543350 -3.502276 -0.000160 37 6 0 6.840190 -0.508599 -0.000058 38 6 0 6.897580 0.856508 -0.000294 39 8 0 8.110062 -1.036909 0.000445 40 6 0 8.279441 1.201651 0.000103 41 1 0 6.071207 1.548352 -0.000695 42 6 0 8.971657 0.008168 0.000548 43 6 0 10.370575 -0.217452 0.001096 44 6 0 11.399919 0.699817 0.001346 45 8 0 10.862387 -1.478816 0.001482 46 6 0 12.606656 -0.069898 0.001946 47 6 0 12.227513 -1.370570 0.001980 48 1 0 13.608165 0.329047 0.002274 49 6 0 8.770649 2.585796 0.000013 50 6 0 11.368180 2.166112 0.001108 51 6 0 -11.368180 -2.166112 0.001090 52 6 0 -8.770649 -2.585796 -0.000008 53 6 0 -3.850512 4.554801 -0.000644 54 6 0 -1.250925 4.151556 -0.001011 55 6 0 1.250925 -4.151556 -0.001034 56 6 0 3.850512 -4.554801 -0.000669 57 8 0 -4.630636 5.488125 -0.000533 58 8 0 -0.224958 4.804667 -0.001129 59 8 0 0.224958 -4.804667 -0.001156 60 8 0 4.630636 -5.488125 -0.000563 61 8 0 7.994959 3.523041 -0.000498 62 8 0 12.396457 2.816626 0.001338 63 8 0 -12.396457 -2.816626 0.001316 64 8 0 -7.994959 -3.523041 -0.000524 65 7 0 2.475889 -4.836788 -0.000932 66 7 0 10.146163 2.859408 0.000592 67 7 0 -10.146163 -2.859408 0.000570 68 7 0 -2.475889 4.836788 -0.000906 69 1 0 -12.760485 2.306695 0.002333 70 1 0 12.760485 -2.306695 0.002322 71 1 0 -10.307999 -3.861209 0.000437 72 1 0 -2.320197 5.839650 -0.000964 73 1 0 2.320198 -5.839650 -0.000996 74 1 0 10.307999 3.861209 0.000466 --------------------------------------------------------------------- L-5BFI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 15.481051 -0.047692 -0.000334 2 6 0 15.658348 -1.390844 -0.000312 3 8 0 14.148287 0.266588 -0.000312 4 6 0 14.348748 -1.968395 -0.000256 5 1 0 16.587805 -1.937011 -0.000331 6 6 0 13.470608 -0.905504 -0.000255 7 6 0 14.094624 -3.412804 -0.000224 8 6 0 12.053606 -0.916097 -0.000212 9 8 0 15.012135 -4.211939 -0.000188 10 7 0 12.781582 -3.912273 -0.000131 11 6 0 11.187931 -1.990461 -0.000135 12 8 0 11.361068 0.247837 -0.000236 13 6 0 11.463578 -3.433278 -0.000062 14 1 0 12.789526 -4.927038 -0.000102 15 6 0 9.874581 -1.439087 -0.000131 16 6 0 10.025720 -0.081040 -0.000190 17 8 0 10.554685 -4.241949 -0.000073 18 1 0 8.952675 -1.997375 -0.000081 19 6 0 9.105688 1.013432 -0.000212 20 6 0 9.264558 2.371562 -0.000271 21 8 0 7.769535 0.691800 -0.000162 22 6 0 7.956068 2.930730 -0.000255 23 1 0 10.190675 2.922677 -0.000313 24 6 0 7.082642 1.860739 -0.000200 25 6 0 7.690249 4.375260 -0.000286 26 6 0 5.669216 1.860269 -0.000172 27 8 0 8.603797 5.178351 -0.000427 28 7 0 6.374960 4.864019 -0.000333 29 6 0 4.795100 2.929984 -0.000221 30 8 0 4.983297 0.691149 -0.000098 31 6 0 5.059802 4.374535 -0.000324 32 1 0 6.374536 5.878898 -0.000394 33 6 0 3.486913 2.370102 -0.000160 34 6 0 3.646416 1.012127 -0.000088 35 8 0 4.145767 5.176908 -0.000316 36 1 0 2.561105 2.921861 -0.000175 37 6 0 2.729581 -0.084427 -0.000009 38 6 0 2.888715 -1.442633 0.000060 39 8 0 1.392965 0.236917 0.000001 40 6 0 1.580424 -2.001999 0.000119 41 1 0 3.814385 -1.994634 0.000069 42 6 0 0.706740 -0.932151 0.000079 43 6 0 1.315191 -3.446910 0.000201 44 6 0 -0.706703 -0.932155 0.000108 45 8 0 2.229290 -4.248924 0.000221 46 7 0 0.000025 -3.936116 0.000258 47 6 0 -1.580383 -2.002006 0.000188 48 8 0 -1.392933 0.236910 0.000056 49 6 0 -1.315144 -3.446916 0.000271 50 1 0 0.000027 -4.951041 0.000307 51 6 0 -2.888676 -1.442646 0.000177 52 6 0 -2.729547 -0.084439 0.000097 53 8 0 -2.229239 -4.248934 0.000304 54 1 0 -3.814345 -1.994649 0.000226 55 6 0 -3.646389 1.012110 0.000051 56 6 0 -3.486893 2.370087 -0.000029 57 8 0 -4.983268 0.691126 0.000093 58 6 0 -4.795083 2.929962 -0.000042 59 1 0 -2.561089 2.921852 -0.000079 60 6 0 -5.669192 1.860242 0.000039 61 6 0 -5.059795 4.374512 -0.000132 62 6 0 -7.082620 1.860702 0.000061 63 8 0 -4.145765 5.176890 -0.000187 64 7 0 -6.374957 4.863987 -0.000118 65 6 0 -7.956052 2.930687 0.000023 66 8 0 -7.769501 0.691759 0.000134 67 6 0 -7.690244 4.375219 -0.000040 68 1 0 -6.374540 5.878865 -0.000186 69 6 0 -9.264539 2.371511 0.000061 70 6 0 -9.105659 1.013383 0.000132 71 8 0 -8.603802 5.178299 -0.000132 72 1 0 -10.190661 2.922617 0.000045 73 6 0 -10.025681 -0.081093 0.000199 74 6 0 -9.874575 -1.439140 0.000270 75 8 0 -11.361036 0.247817 0.000194 76 6 0 -11.187925 -1.990493 0.000319 77 1 0 -8.952673 -1.997439 0.000292 78 6 0 -12.053583 -0.916102 0.000260 79 6 0 -11.463658 -3.433285 0.000414 80 6 0 -13.470589 -0.905491 0.000266 81 8 0 -10.554845 -4.242039 0.000393 82 7 0 -12.781710 -3.912202 0.000416 83 6 0 -14.348811 -1.968301 0.000319 84 8 0 -14.148177 0.266663 0.000209 85 6 0 -14.094750 -3.412719 0.000385 86 1 0 -12.789683 -4.926969 0.000454 87 6 0 -15.658374 -1.390751 0.000292 88 6 0 -15.481076 -0.047631 0.000224 89 8 0 -15.012285 -4.211813 0.000416 90 1 0 -16.587779 -1.937036 0.000321 91 1 0 16.150087 0.796570 -0.000374 92 1 0 -16.150089 0.796619 0.000181 --------------------------------------------------------------------- L-6BFI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 18.664581 -0.683231 0.000440 2 6 0 18.925518 0.646131 0.000418 3 8 0 17.314686 -0.913528 0.000403 4 6 0 17.654636 1.304530 0.000344 5 1 0 19.887373 1.132941 0.000446 6 6 0 16.711672 0.298696 0.000336 7 6 0 17.492080 2.762038 0.000302 8 6 0 15.298207 0.398416 0.000277 9 8 0 18.458219 3.501626 0.000282 10 7 0 16.213048 3.343496 0.000201 11 6 0 14.502078 1.525265 0.000193 12 8 0 14.533607 -0.719547 0.000293 13 6 0 14.867616 2.947937 0.000131 14 1 0 16.284808 4.355744 0.000168 15 6 0 13.156564 1.057898 0.000170 16 6 0 13.221671 -0.306903 0.000232 17 8 0 14.011121 3.811939 0.000107 18 1 0 12.271613 1.673044 0.000110 19 6 0 12.233703 -1.340445 0.000243 20 6 0 12.305311 -2.705932 0.000297 21 8 0 10.920850 -0.933878 0.000186 22 6 0 10.963666 -3.180150 0.000274 23 1 0 13.194336 -3.315047 0.000344 24 6 0 10.160600 -2.056469 0.000214 25 6 0 10.606042 -4.604782 0.000304 26 6 0 8.750174 -1.965447 0.000177 27 8 0 11.466434 -5.464547 0.000418 28 7 0 9.262152 -5.008588 0.000322 29 6 0 7.809506 -2.977105 0.000209 30 8 0 8.140387 -0.754899 0.000109 31 6 0 7.980983 -4.435595 0.000296 32 1 0 9.196709 -6.021354 0.000369 33 6 0 6.539742 -2.334722 0.000148 34 6 0 6.785644 -0.989774 0.000090 35 8 0 7.017259 -5.177513 0.000277 36 1 0 5.580548 -2.826136 0.000153 37 6 0 5.941284 0.163521 0.000020 38 6 0 6.187639 1.508630 -0.000039 39 8 0 4.586717 -0.070936 0.000007 40 6 0 4.918167 2.151212 -0.000094 41 1 0 7.147047 1.999617 -0.000044 42 6 0 3.977297 1.139968 -0.000062 43 6 0 4.747256 3.610259 -0.000166 44 6 0 2.566882 1.231582 -0.000090 45 8 0 5.711502 4.351138 -0.000185 46 7 0 3.466485 4.184029 -0.000221 47 6 0 1.764564 2.355951 -0.000163 48 8 0 1.806242 0.109537 -0.000044 49 6 0 2.122534 3.780705 -0.000235 50 1 0 3.532327 5.196811 -0.000267 51 6 0 0.422728 1.882734 -0.000157 52 6 0 0.493295 0.517147 -0.000082 53 8 0 1.261977 4.639981 -0.000276 54 1 0 -0.465188 2.493571 -0.000203 55 6 0 -0.493270 -0.517087 -0.000039 56 6 0 -0.422698 -1.882674 0.000036 57 8 0 -1.806218 -0.109482 -0.000078 58 6 0 -1.764532 -2.355896 0.000051 59 1 0 0.465221 -2.493508 0.000081 60 6 0 -2.566854 -1.231531 -0.000025 61 6 0 -2.122495 -3.780653 0.000134 62 6 0 -3.977270 -1.139923 -0.000045 63 8 0 -1.261935 -4.639925 0.000184 64 7 0 -3.466443 -4.183983 0.000125 65 6 0 -4.918135 -2.151172 -0.000007 66 8 0 -4.586697 0.070977 -0.000115 67 6 0 -4.747217 -3.610218 0.000059 68 1 0 -3.532282 -5.196766 0.000185 69 6 0 -6.187610 -1.508597 -0.000046 70 6 0 -5.941263 -0.163488 -0.000113 71 8 0 -5.711461 -4.351101 0.000127 72 1 0 -7.147015 -1.999589 -0.000029 73 6 0 -6.785633 0.989800 -0.000180 74 6 0 -6.539749 2.334752 -0.000248 75 8 0 -8.140372 0.754907 -0.000178 76 6 0 -7.809522 2.977118 -0.000299 77 1 0 -5.580563 2.826180 -0.000267 78 6 0 -8.750175 1.965448 -0.000246 79 6 0 -7.981022 4.435606 -0.000389 80 6 0 -10.160604 2.056447 -0.000260 81 8 0 -7.017310 5.177537 -0.000387 82 7 0 -9.262201 5.008578 -0.000413 83 6 0 -10.963688 3.180115 -0.000325 84 8 0 -10.920832 0.933843 -0.000204 85 6 0 -10.606086 4.604752 -0.000395 86 1 0 -9.196774 6.021345 -0.000460 87 6 0 -12.305326 2.705874 -0.000309 88 6 0 -12.233694 1.340390 -0.000233 89 8 0 -11.466495 5.464499 -0.000448 90 1 0 -13.194363 3.314971 -0.000348 91 6 0 -13.221638 0.306829 -0.000181 92 6 0 -13.156542 -1.057968 -0.000100 93 8 0 -14.533589 0.719487 -0.000219 94 6 0 -14.502049 -1.525336 -0.000077 95 1 0 -12.271588 -1.673110 -0.000053 96 6 0 -15.298177 -0.398472 -0.000160 97 6 0 -14.867651 -2.947981 0.000022 98 6 0 -16.711644 -0.298760 -0.000180 99 8 0 -14.011229 -3.812050 0.000061 100 7 0 -16.213123 -3.343479 0.000004 101 6 0 -17.654675 -1.304515 -0.000141 102 8 0 -17.314580 0.913521 -0.000254 103 6 0 -17.492160 -2.762027 -0.000078 104 1 0 -16.284895 -4.355728 0.000070 105 6 0 -18.925525 -0.646135 -0.000177 106 6 0 -18.664605 0.683202 -0.000249 107 8 0 -18.458309 -3.501589 0.000017 108 1 0 -19.887327 -1.133080 -0.000159 109 1 0 19.279420 -1.567747 0.000490 110 1 0 -19.279425 1.567704 -0.000302 --------------------------------------------------------------------- L-7BFI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -21.857943 -0.174708 0.001592 2 6 0 -22.035837 -1.517791 0.001517 3 8 0 -20.525041 0.138972 0.001562 4 6 0 -20.726506 -2.095921 0.001291 5 1 0 -22.965543 -2.063535 0.001592 6 6 0 -19.847892 -1.033426 0.001287 7 6 0 -20.473047 -3.540473 0.001089 8 6 0 -18.430893 -1.044684 0.001061 9 8 0 -21.390919 -4.339160 0.001180 10 7 0 -19.160227 -4.040587 0.000875 11 6 0 -17.565744 -2.119479 0.000828 12 8 0 -17.737791 0.118912 0.001079 13 6 0 -17.842035 -3.562184 0.000692 14 1 0 -19.168661 -5.055352 0.000821 15 6 0 -16.252136 -1.568744 0.000702 16 6 0 -16.402602 -0.210627 0.000837 17 8 0 -16.933467 -4.371222 0.000655 18 1 0 -15.330519 -2.127510 0.000518 19 6 0 -15.482012 0.883368 0.000821 20 6 0 -15.640193 2.241609 0.000965 21 8 0 -14.146045 0.561062 0.000571 22 6 0 -14.331434 2.800088 0.000849 23 1 0 -16.566030 2.793194 0.001144 24 6 0 -13.458569 1.729665 0.000635 25 6 0 -14.064914 4.244560 0.000997 26 6 0 -12.045136 1.728524 0.000456 27 8 0 -14.978093 5.048005 0.000990 28 7 0 -12.749393 4.732749 0.000891 29 6 0 -11.170570 2.797881 0.000520 30 8 0 -11.359747 0.559108 0.000218 31 6 0 -11.434523 4.242592 0.000794 32 1 0 -12.748504 5.747636 0.000941 33 6 0 -9.862638 2.237428 0.000260 34 6 0 -10.022719 0.879544 0.000066 35 8 0 -10.519995 5.044388 0.000554 36 1 0 -8.936634 2.788865 0.000185 37 6 0 -9.106365 -0.217409 -0.000327 38 6 0 -9.266175 -1.575601 -0.000891 39 8 0 -7.769653 0.103261 -0.000221 40 6 0 -7.958186 -2.135555 -0.001124 41 1 0 -10.192129 -2.127123 -0.001096 42 6 0 -7.084013 -1.066155 -0.000701 43 6 0 -7.693697 -3.580718 -0.001694 44 6 0 -5.670556 -1.066942 -0.000743 45 8 0 -8.608213 -4.382131 -0.002587 46 7 0 -6.378772 -4.070744 -0.002018 47 6 0 -4.797572 -2.137402 -0.001250 48 8 0 -4.983644 0.101664 -0.000317 49 6 0 -5.063470 -3.582201 -0.001843 50 1 0 -6.379391 -5.085680 -0.002596 51 6 0 -3.488966 -1.578841 -0.001087 52 6 0 -3.647216 -0.220581 -0.000499 53 8 0 -4.149581 -4.384477 -0.002503 54 1 0 -2.563733 -2.131576 -0.001357 55 6 0 -2.729666 0.875356 -0.000093 56 6 0 -2.888530 2.233602 0.000421 57 8 0 -1.393163 0.553725 -0.000235 58 6 0 -1.580212 2.792706 0.000594 59 1 0 -3.814062 2.785819 0.000642 60 6 0 -0.706735 1.722653 0.000168 61 6 0 -1.315067 4.237681 0.001126 62 6 0 0.706728 1.722653 0.000143 63 8 0 -2.229304 5.039512 0.001213 64 7 0 -0.000004 4.727020 0.001197 65 6 0 1.580205 2.792707 0.000531 66 8 0 1.393158 0.553726 -0.000291 67 6 0 1.315059 4.237682 0.001070 68 1 0 -0.000004 5.741951 0.001397 69 6 0 2.888523 2.233603 0.000316 70 6 0 2.729661 0.875357 -0.000188 71 8 0 2.229295 5.039513 0.001145 72 1 0 3.814055 2.785821 0.000503 73 6 0 3.647211 -0.220579 -0.000608 74 6 0 3.488963 -1.578840 -0.001126 75 8 0 4.983640 0.101666 -0.000512 76 6 0 4.797570 -2.137400 -0.001336 77 1 0 2.563730 -2.131575 -0.001315 78 6 0 5.670554 -1.066940 -0.000929 79 6 0 5.063468 -3.582199 -0.001859 80 6 0 7.084011 -1.066153 -0.000958 81 8 0 4.149580 -4.384475 -0.002235 82 7 0 6.378770 -4.070742 -0.002051 83 6 0 7.958184 -2.135554 -0.001408 84 8 0 7.769653 0.103262 -0.000538 85 6 0 7.693694 -3.580716 -0.001972 86 1 0 6.379391 -5.085678 -0.002370 87 6 0 9.266173 -1.575600 -0.001236 88 6 0 9.106365 -0.217408 -0.000691 89 8 0 8.608210 -4.382129 -0.002227 90 1 0 10.192127 -2.127123 -0.001475 91 6 0 10.022720 0.879544 -0.000345 92 6 0 9.862641 2.237428 -0.000123 93 8 0 11.359749 0.559109 -0.000277 94 6 0 11.170574 2.797881 0.000067 95 1 0 8.936637 2.788866 -0.000130 96 6 0 12.045140 1.728524 -0.000060 97 6 0 11.434527 4.242592 0.000351 98 6 0 13.458573 1.729665 0.000051 99 8 0 10.519999 5.044388 0.000389 100 7 0 12.749398 4.732749 0.000422 101 6 0 14.331438 2.800088 0.000220 102 8 0 14.146049 0.561062 -0.000044 103 6 0 14.064918 4.244560 0.000351 104 1 0 12.748509 5.747635 0.000626 105 6 0 15.640197 2.241609 0.000289 106 6 0 15.482015 0.883368 0.000155 107 8 0 14.978097 5.048005 0.000769 108 1 0 16.566034 2.793194 0.000425 109 6 0 16.402605 -0.210627 0.000124 110 6 0 16.252138 -1.568744 -0.000079 111 8 0 17.737795 0.118912 0.000375 112 6 0 17.565746 -2.119479 0.000017 113 1 0 15.330521 -2.127510 -0.000280 114 6 0 18.430895 -1.044684 0.000285 115 6 0 17.842037 -3.562184 -0.000166 116 6 0 19.847894 -1.033426 0.000484 117 8 0 16.933469 -4.371222 -0.000742 118 7 0 19.160229 -4.040588 -0.000206 119 6 0 20.726508 -2.095922 0.000360 120 8 0 20.525043 0.138972 0.000811 121 6 0 20.473049 -3.540473 -0.000005 122 1 0 19.168663 -5.055353 -0.000483 123 6 0 22.035839 -1.517791 0.000648 124 6 0 21.857944 -0.174709 0.000900 125 8 0 21.390921 -4.339160 -0.000101 126 1 0 22.965545 -2.063535 0.000674 127 1 0 22.526608 0.669850 0.001161 128 1 0 -22.526607 0.669850 0.001738 --------------------------------------------------------------------- L-10BFI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 31.426798 0.197591 -0.001249 2 6 0 31.635202 -1.141052 -0.001335 3 8 0 30.087092 0.480886 -0.001153 4 6 0 30.339373 -1.748849 -0.001267 5 1 0 32.577124 -1.665422 -0.001431 6 6 0 29.436788 -0.706643 -0.001152 7 6 0 30.119019 -3.198775 -0.001328 8 6 0 28.020432 -0.750275 -0.001048 9 8 0 31.054927 -3.976234 -0.001365 10 7 0 28.817936 -3.728807 -0.001218 11 6 0 27.180041 -1.844536 -0.001016 12 8 0 27.300999 0.397200 -0.000955 13 6 0 27.489174 -3.280583 -0.001079 14 1 0 28.849573 -4.743111 -0.001247 15 6 0 25.854207 -1.323920 -0.000900 16 6 0 25.973675 0.037271 -0.000872 17 8 0 26.599287 -4.110135 -0.001044 18 1 0 24.945554 -1.903520 -0.000849 19 6 0 25.028363 1.109970 -0.000776 20 6 0 25.155705 2.471460 -0.000750 21 8 0 23.700070 0.757407 -0.000685 22 6 0 23.834614 3.000073 -0.000656 23 1 0 26.068801 3.043881 -0.000798 24 6 0 22.986278 1.910116 -0.000619 25 6 0 23.535419 4.438191 -0.000601 26 6 0 21.573241 1.876891 -0.000523 27 8 0 24.430178 5.262088 -0.000657 28 7 0 22.209194 4.896471 -0.000535 29 6 0 20.674768 2.926249 -0.000466 30 8 0 20.914387 0.692306 -0.000481 31 6 0 20.905797 4.376535 -0.000504 32 1 0 22.185248 5.911074 -0.000505 33 6 0 19.379827 2.336424 -0.000367 34 6 0 19.570464 0.982529 -0.000383 35 8 0 19.973225 5.157271 -0.000338 36 1 0 18.441617 2.866822 -0.000304 37 6 0 18.678967 -0.134715 -0.000323 38 6 0 18.868927 -1.489013 -0.000338 39 8 0 17.335454 0.156127 -0.000235 40 6 0 17.573708 -2.077918 -0.000245 41 1 0 19.806935 -2.019770 -0.000402 42 6 0 16.675976 -1.028234 -0.000192 43 6 0 17.341489 -3.528578 -0.000225 44 6 0 15.262901 -1.060525 -0.000103 45 8 0 18.273631 -4.309391 -0.000283 46 7 0 16.037749 -4.047817 -0.000137 47 6 0 14.413933 -2.150124 -0.000041 48 8 0 14.550247 0.092528 -0.000068 49 6 0 14.711925 -3.588684 -0.000047 50 1 0 16.061040 -5.062485 -0.000136 51 6 0 13.093235 -1.620763 0.000035 52 6 0 13.221312 -0.259328 0.000006 53 8 0 13.816076 -4.411079 0.000005 54 1 0 12.180506 -2.193903 0.000093 55 6 0 12.279699 0.816009 0.000038 56 6 0 12.408689 2.177454 0.000012 57 8 0 10.950637 0.465050 0.000114 58 6 0 11.088410 2.707616 0.000042 59 1 0 13.321874 2.749850 -0.000044 60 6 0 10.238712 1.618626 0.000117 61 6 0 10.791576 4.146536 -0.000003 62 6 0 8.825584 1.587563 0.000181 63 8 0 11.688026 4.968143 -0.000008 64 7 0 9.466105 4.606946 0.000073 65 6 0 7.928958 2.638306 0.000198 66 8 0 8.164860 0.403935 0.000246 67 6 0 8.162162 4.088742 0.000160 68 1 0 9.443786 5.621639 0.000057 69 6 0 6.633176 2.050745 0.000261 70 6 0 6.821631 0.696351 0.000291 71 8 0 7.230352 4.870073 0.000172 72 1 0 5.695841 2.582687 0.000284 73 6 0 5.928330 -0.419434 0.000356 74 6 0 6.116374 -1.773934 0.000395 75 8 0 4.585219 -0.126636 0.000385 76 6 0 4.820384 -2.361052 0.000463 77 1 0 7.053556 -2.306149 0.000386 78 6 0 3.924129 -1.310048 0.000440 79 6 0 4.586516 -3.811446 0.000536 80 6 0 2.510989 -1.340548 0.000477 81 8 0 5.517941 -4.593160 0.000541 82 7 0 3.282297 -4.329119 0.000571 83 6 0 1.660815 -2.429166 0.000534 84 8 0 1.799634 -0.186664 0.000451 85 6 0 1.957039 -3.868206 0.000560 86 1 0 3.304243 -5.343825 0.000622 87 6 0 0.340762 -1.898371 0.000560 88 6 0 0.470388 -0.537019 0.000491 89 8 0 1.060172 -4.689372 0.000683 90 1 0 -0.572641 -2.470429 0.000603 91 6 0 -0.470404 0.539043 0.000455 92 6 0 -0.340835 1.900399 0.000391 93 8 0 -1.799646 0.188640 0.000496 94 6 0 -1.660910 2.431145 0.000352 95 1 0 0.572544 2.472496 0.000347 96 6 0 -2.511041 1.342495 0.000435 97 6 0 -1.957199 3.870170 0.000241 98 6 0 -3.924180 1.311932 0.000446 99 8 0 -1.060372 4.691380 0.000247 100 7 0 -3.282482 4.331019 0.000263 101 6 0 -4.820487 2.362891 0.000398 102 8 0 -4.585207 0.128488 0.000523 103 6 0 -4.586681 3.813292 0.000333 104 1 0 -3.304473 5.345724 0.000207 105 6 0 -6.116449 1.775706 0.000424 106 6 0 -5.928342 0.421216 0.000503 107 8 0 -5.518137 4.594970 0.000253 108 1 0 -7.053655 2.307878 0.000394 109 6 0 -6.821545 -0.694647 0.000565 110 6 0 -6.632922 -2.049019 0.000653 111 8 0 -8.164802 -0.402392 0.000528 112 6 0 -7.928632 -2.636735 0.000681 113 1 0 -5.695520 -2.580842 0.000698 114 6 0 -8.825386 -1.586101 0.000592 115 6 0 -8.161646 -4.087203 0.000779 116 6 0 -10.238509 -1.617346 0.000574 117 8 0 -7.229731 -4.868409 0.000882 118 7 0 -9.465520 -4.605581 0.000795 119 6 0 -11.088061 -2.706450 0.000634 120 8 0 -10.950592 -0.463865 0.000481 121 6 0 -10.791045 -4.145335 0.000725 122 1 0 -9.443070 -5.620270 0.000887 123 6 0 -12.408410 -2.176467 0.000589 124 6 0 -12.279599 -0.815003 0.000480 125 8 0 -11.687395 -4.967051 0.000840 126 1 0 -13.321521 -2.748981 0.000617 127 6 0 -13.221390 0.260179 0.000372 128 6 0 -13.093577 1.621636 0.000264 129 8 0 -14.550264 -0.091931 0.000375 130 6 0 -14.414378 2.150746 0.000160 131 1 0 -12.180959 2.194954 0.000236 132 6 0 -15.263136 1.060983 0.000247 133 6 0 -14.712649 3.589247 -0.000006 134 6 0 -16.676205 1.028417 0.000208 135 8 0 -13.816961 4.411816 -0.000005 136 7 0 -16.038563 4.048121 -0.000061 137 6 0 -17.574142 2.077926 0.000085 138 8 0 -17.335448 -0.156071 0.000303 139 6 0 -17.342205 3.528629 -0.000037 140 1 0 -16.062053 5.062785 -0.000150 141 6 0 -18.869246 1.488766 0.000096 142 6 0 -18.679024 0.134506 0.000228 143 8 0 -18.274496 4.309262 -0.000147 144 1 0 -19.807357 2.019341 0.000017 145 6 0 -19.570280 -0.982930 0.000301 146 6 0 -19.379331 -2.336781 0.000437 147 8 0 -20.914268 -0.693015 0.000218 148 6 0 -20.674136 -2.926903 0.000441 149 1 0 -18.440996 -2.866960 0.000524 150 6 0 -21.572850 -1.877752 0.000302 151 6 0 -20.904823 -4.377243 0.000571 152 6 0 -22.985878 -1.911310 0.000252 153 8 0 -19.972067 -5.157759 0.000744 154 7 0 -22.208099 -4.897488 0.000575 155 6 0 -23.833958 -3.001466 0.000322 156 8 0 -23.699943 -0.758768 0.000113 157 6 0 -23.534428 -4.439515 0.000454 158 1 0 -22.183913 -5.912085 0.000707 159 6 0 -25.155173 -2.473165 0.000239 160 6 0 -25.028148 -1.111644 0.000102 161 8 0 -24.428997 -5.263619 0.000601 162 1 0 -26.068136 -3.045797 0.000265 163 6 0 -25.973721 -0.039174 -0.000044 164 6 0 -25.854570 1.322043 -0.000180 165 8 0 -27.300956 -0.399417 -0.000049 166 6 0 -27.180530 1.842348 -0.000300 167 1 0 -24.946058 1.901863 -0.000207 168 6 0 -28.020663 0.747892 -0.000208 169 6 0 -27.489965 3.278338 -0.000472 170 6 0 -29.437006 0.703929 -0.000254 171 8 0 -26.600234 4.108062 -0.000503 172 7 0 -28.818805 3.726282 -0.000587 173 6 0 -30.339787 1.745967 -0.000421 174 8 0 -30.087071 -0.483714 -0.000132 175 6 0 -30.119768 3.195937 -0.000620 176 1 0 -28.850683 4.740578 -0.000679 177 6 0 -31.635496 1.137917 -0.000360 178 6 0 -31.426837 -0.200696 -0.000211 179 8 0 -31.055861 3.973178 -0.000630 180 1 0 -32.577526 1.662087 -0.000443 181 1 0 -32.075928 -1.060390 -0.000131 182 1 0 32.076040 1.057163 -0.001254 --------------------------------------------------------------------- L-15BFI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 47.369541 0.077048 0.001088 2 6 0 47.576369 -1.261854 0.000976 3 6 0 46.279829 -1.868126 0.000694 4 6 0 45.378480 -0.824854 0.000656 5 8 0 46.030166 0.361898 0.000915 6 1 0 48.517680 -1.787317 0.001072 7 6 0 43.962076 -0.866860 0.000412 8 6 0 43.120410 -1.960137 0.000153 9 8 0 43.243976 0.281449 0.000431 10 6 0 41.795175 -1.437976 -0.000009 11 6 0 41.916235 -0.076927 0.000168 12 1 0 40.885857 -2.016533 -0.000230 13 6 0 46.057787 -3.317794 0.000495 14 6 0 43.427862 -3.396551 0.000037 15 8 0 46.992792 -4.096338 0.000586 16 8 0 42.536985 -4.225045 -0.000199 17 7 0 44.756084 -3.846323 0.000213 18 1 0 44.786558 -4.860663 0.000099 19 1 0 48.019811 0.935850 0.001287 20 6 0 40.972285 0.996964 0.000134 21 6 0 41.101523 2.358272 0.000304 22 8 0 39.643510 0.646240 -0.000100 23 6 0 39.781188 2.888724 0.000164 24 1 0 42.015414 2.929423 0.000501 25 6 0 38.931315 1.799950 -0.000077 26 6 0 39.484122 4.327287 0.000282 27 6 0 37.518224 1.768774 -0.000282 28 8 0 40.380108 5.149848 0.000535 29 7 0 38.158593 4.787534 0.000156 30 6 0 36.621351 2.819513 -0.000293 31 8 0 36.857546 0.585176 -0.000490 32 6 0 36.854474 4.269473 -0.000103 33 1 0 38.136131 5.802171 0.000281 34 6 0 35.325534 2.231680 -0.000515 35 6 0 35.514086 0.877495 -0.000629 36 8 0 35.923011 5.051536 -0.000133 37 1 0 34.388140 2.763516 -0.000570 38 6 0 34.620438 -0.238037 -0.000837 39 6 0 34.807250 -1.592794 -0.001042 40 8 0 33.277594 0.055890 -0.000833 41 6 0 33.510626 -2.178680 -0.001163 42 1 0 35.744017 -2.125746 -0.001092 43 6 0 32.615382 -1.126910 -0.001031 44 6 0 33.274698 -3.628748 -0.001378 45 6 0 31.202241 -1.155692 -0.001057 46 8 0 34.204813 -4.411962 -0.001486 47 7 0 31.969594 -4.144649 -0.001480 48 6 0 30.350398 -2.243022 -0.001220 49 8 0 30.492689 -0.000794 -0.000895 50 6 0 30.644857 -3.682296 -0.001429 51 1 0 31.990357 -5.159374 -0.001634 52 6 0 29.031064 -1.710132 -0.001148 53 6 0 29.162782 -0.349041 -0.000949 54 8 0 29.747016 -4.502515 -0.001545 55 1 0 28.116824 -2.280870 -0.001236 56 6 0 28.224874 0.729516 -0.000786 57 6 0 28.359610 2.090390 -0.000661 58 8 0 26.894379 0.384111 -0.000715 59 6 0 27.041660 2.626121 -0.000512 60 1 0 29.275209 2.658907 -0.000675 61 6 0 26.187300 1.540732 -0.000540 62 6 0 26.751450 4.066406 -0.000346 63 6 0 24.774018 1.516039 -0.000417 64 8 0 27.651715 4.883826 -0.000362 65 7 0 25.428184 4.532937 -0.000178 66 6 0 23.882408 2.571094 -0.000233 67 8 0 24.107575 0.335528 -0.000457 68 6 0 24.122054 4.020508 -0.000114 69 1 0 25.410464 5.547719 -0.000082 70 6 0 22.583905 1.989788 -0.000160 71 6 0 22.765826 0.634514 -0.000301 72 8 0 23.193656 4.805902 0.000019 73 1 0 21.649142 2.526223 -0.000015 74 6 0 21.865798 -0.475865 -0.000304 75 6 0 22.044022 -1.831741 -0.000422 76 8 0 20.524812 -0.173438 -0.000164 77 6 0 20.743698 -2.409427 -0.000339 78 1 0 22.977301 -2.370790 -0.000543 79 6 0 19.855200 -1.351946 -0.000193 80 6 0 20.498459 -3.857965 -0.000412 81 6 0 18.441893 -1.371584 -0.000065 82 8 0 21.423651 -4.647016 -0.000548 83 7 0 19.190119 -4.365373 -0.000324 84 6 0 17.582998 -2.453271 -0.000050 85 8 0 17.739973 -0.212076 0.000073 86 6 0 17.868290 -3.894488 -0.000167 87 1 0 19.204254 -5.380222 -0.000384 88 6 0 16.267175 -1.911770 0.000108 89 6 0 16.407850 -0.551503 0.000177 90 8 0 16.965268 -4.708877 -0.000107 91 1 0 15.349199 -2.476486 0.000157 92 6 0 15.477611 0.533683 0.000328 93 6 0 15.622678 1.893454 0.000419 94 8 0 14.144547 0.198328 0.000415 95 6 0 14.308894 2.439203 0.000557 96 1 0 16.542533 2.455061 0.000384 97 6 0 13.446289 1.360322 0.000556 98 6 0 14.030046 3.881741 0.000680 99 6 0 12.032829 1.346669 0.000669 100 8 0 14.936833 4.691915 0.000652 101 7 0 12.710570 4.358673 0.000822 102 6 0 11.149628 2.408767 0.000810 103 8 0 11.357026 0.171454 0.000651 104 6 0 11.400550 3.856362 0.000889 105 1 0 12.700767 5.373568 0.000892 106 6 0 9.846593 1.837832 0.000874 107 6 0 10.017751 0.481129 0.000777 108 8 0 10.478250 4.648851 0.000995 109 1 0 8.916120 2.381668 0.000983 110 6 0 9.108414 -0.621638 0.000776 111 6 0 9.274705 -1.979029 0.000762 112 8 0 7.770128 -0.307438 0.000771 113 6 0 7.969318 -2.545249 0.000766 114 1 0 10.203177 -2.526323 0.000758 115 6 0 7.090194 -1.479971 0.000758 116 6 0 7.711126 -3.991549 0.000765 117 6 0 5.676770 -1.486969 0.000744 118 8 0 8.629233 -4.788846 0.000752 119 7 0 6.398303 -4.487188 0.000749 120 6 0 4.808192 -2.560868 0.000743 121 8 0 4.985325 -0.321202 0.000731 122 6 0 5.080666 -4.004562 0.000748 123 1 0 6.403337 -5.502126 0.000742 124 6 0 3.497282 -2.007542 0.000720 125 6 0 3.650198 -0.648580 0.000713 126 8 0 4.170472 -4.810895 0.000740 127 1 0 2.574257 -2.563975 0.000707 128 6 0 2.730099 0.445221 0.000687 129 6 0 2.888135 1.803528 0.000741 130 8 0 1.393899 0.122593 0.000594 131 6 0 1.579649 2.361814 0.000666 132 1 0 3.813305 2.356336 0.000817 133 6 0 0.706762 1.291221 0.000582 134 6 0 1.314766 3.806961 0.000684 135 6 0 -0.706771 1.291214 0.000488 136 8 0 2.229377 4.608298 0.000794 137 7 0 -0.000018 4.296623 0.000610 138 6 0 -1.579668 2.361800 0.000444 139 8 0 -1.393898 0.122579 0.000419 140 6 0 -1.314798 3.806949 0.000491 141 1 0 -0.000023 5.311567 0.000650 142 6 0 -2.888149 1.803502 0.000347 143 6 0 -2.730101 0.445196 0.000340 144 8 0 -2.229416 4.608277 0.000454 145 1 0 -3.813324 2.356302 0.000297 146 6 0 -3.650191 -0.648613 0.000266 147 6 0 -3.497265 -2.007574 0.000245 148 8 0 -4.985321 -0.321245 0.000179 149 6 0 -4.808171 -2.560909 0.000164 150 1 0 -2.574236 -2.563999 0.000293 151 6 0 -5.676757 -1.487017 0.000121 152 6 0 -5.080634 -4.004606 0.000135 153 6 0 -7.090181 -1.480029 0.000031 154 8 0 -4.170433 -4.810931 0.000197 155 7 0 -6.398267 -4.487242 0.000053 156 6 0 -7.969297 -2.545314 -0.000023 157 8 0 -7.770123 -0.307501 -0.000009 158 6 0 -7.711093 -3.991612 -0.000015 159 1 0 -6.403293 -5.502180 0.000041 160 6 0 -9.274689 -1.979103 -0.000107 161 6 0 -9.108406 -0.621710 -0.000093 162 8 0 -8.629195 -4.788916 -0.000063 163 1 0 -10.203157 -2.526403 -0.000168 164 6 0 -10.017750 0.481051 -0.000150 165 6 0 -9.846602 1.837754 -0.000178 166 8 0 -11.357025 0.171367 -0.000176 167 6 0 -11.149639 2.408682 -0.000235 168 1 0 -8.916132 2.381597 -0.000167 169 6 0 -12.032834 1.346578 -0.000224 170 6 0 -11.400569 3.856275 -0.000286 171 6 0 -13.446294 1.360224 -0.000260 172 8 0 -10.478272 4.648769 -0.000280 173 7 0 -12.710591 4.358578 -0.000339 174 6 0 -14.308905 2.439100 -0.000327 175 8 0 -14.144546 0.198225 -0.000230 176 6 0 -14.030065 3.881640 -0.000376 177 1 0 -12.700793 5.373474 -0.000368 178 6 0 -15.622685 1.893344 -0.000330 179 6 0 -15.477613 0.533575 -0.000261 180 8 0 -14.936856 4.691809 -0.000434 181 1 0 -16.542543 2.454948 -0.000366 182 6 0 -16.407849 -0.551614 -0.000217 183 6 0 -16.267172 -1.911881 -0.000179 184 8 0 -17.739971 -0.212189 -0.000226 185 6 0 -17.582995 -2.453384 -0.000132 186 1 0 -15.349195 -2.476596 -0.000166 187 6 0 -18.441891 -1.371697 -0.000166 188 6 0 -17.868286 -3.894600 -0.000060 189 6 0 -19.855198 -1.352059 -0.000144 190 8 0 -16.965264 -4.708989 -0.000016 191 7 0 -19.190115 -4.365486 -0.000008 192 6 0 -20.743695 -2.409540 -0.000069 193 8 0 -20.524810 -0.173551 -0.000195 194 6 0 -20.498456 -3.858078 0.000000 195 1 0 -19.204250 -5.380335 0.000043 196 6 0 -22.044020 -1.831854 -0.000082 197 6 0 -21.865795 -0.475977 -0.000156 198 8 0 -21.423648 -4.647129 0.000078 199 1 0 -22.977299 -2.370902 -0.000041 200 6 0 -22.765821 0.634404 -0.000205 201 6 0 -22.583896 1.989676 -0.000309 202 8 0 -24.107572 0.335422 -0.000134 203 6 0 -23.882395 2.570987 -0.000312 204 1 0 -21.649131 2.526107 -0.000383 205 6 0 -24.774010 1.515937 -0.000197 206 6 0 -24.122034 4.020402 -0.000417 207 6 0 -26.187292 1.540636 -0.000151 208 8 0 -23.193632 4.805792 -0.000520 209 7 0 -25.428161 4.532837 -0.000414 210 6 0 -27.041647 2.626029 -0.000216 211 8 0 -26.894376 0.384017 -0.000025 212 6 0 -26.751430 4.066313 -0.000344 213 1 0 -25.410437 5.547620 -0.000496 214 6 0 -28.359598 2.090303 -0.000118 215 6 0 -28.224870 0.729430 0.000005 216 8 0 -27.651692 4.883737 -0.000396 217 1 0 -29.275194 2.658826 -0.000126 218 6 0 -29.162786 -0.349120 0.000149 219 6 0 -29.031081 -1.710212 0.000296 220 8 0 -30.492688 -0.000859 0.000129 221 6 0 -30.350421 -2.243089 0.000401 222 1 0 -28.116847 -2.280960 0.000347 223 6 0 -31.202254 -1.155750 0.000287 224 6 0 -30.644896 -3.682359 0.000595 225 6 0 -32.615394 -1.126952 0.000320 226 8 0 -29.747064 -4.502587 0.000682 227 7 0 -31.969638 -4.144698 0.000691 228 6 0 -33.510650 -2.178711 0.000487 229 8 0 -33.277593 0.055855 0.000184 230 6 0 -33.274738 -3.628782 0.000669 231 1 0 -31.990412 -5.159422 0.000824 232 6 0 -34.807268 -1.592811 0.000431 233 6 0 -34.620440 -0.238056 0.000249 234 8 0 -34.204860 -4.411987 0.000804 235 1 0 -35.744041 -2.125752 0.000514 236 6 0 -35.514074 0.877488 0.000108 237 6 0 -35.325502 2.231670 0.000010 238 8 0 -36.857539 0.585190 0.000049 239 6 0 -36.621308 2.819523 -0.000125 240 1 0 -34.388099 2.763492 0.000021 241 6 0 -37.518197 1.768799 -0.000098 242 6 0 -36.854408 4.269487 -0.000270 243 6 0 -38.931288 1.799995 -0.000206 244 8 0 -35.922933 5.051535 -0.000306 245 7 0 -38.158520 4.787568 -0.000418 246 6 0 -39.781144 2.888782 -0.000374 247 8 0 -39.643501 0.646296 -0.000155 248 6 0 -39.484057 4.327341 -0.000481 249 1 0 -38.136042 5.802205 -0.000516 250 6 0 -41.101487 2.358351 -0.000416 251 6 0 -40.972270 0.997040 -0.000274 252 8 0 -40.380031 5.149915 -0.000662 253 1 0 -42.015369 2.929516 -0.000529 254 6 0 -41.916239 -0.076833 -0.000233 255 6 0 -41.795204 -1.437885 -0.000092 256 8 0 -43.243973 0.281566 -0.000376 257 6 0 -43.120448 -1.960022 -0.000123 258 1 0 -40.885896 -2.016459 0.000037 259 6 0 -43.962094 -0.866729 -0.000298 260 6 0 -43.427927 -3.396429 0.000020 261 6 0 -45.378498 -0.824696 -0.000400 262 8 0 -42.537065 -4.224939 0.000135 263 7 0 -44.756158 -3.846176 -0.000039 264 6 0 -46.279867 -1.867950 -0.000343 265 8 0 -46.030160 0.362068 -0.000583 266 6 0 -46.057851 -3.317622 -0.000171 267 1 0 -44.786651 -4.860515 0.000057 268 6 0 -47.576395 -1.261654 -0.000497 269 6 0 -47.369542 0.077244 -0.000622 270 8 0 -46.992871 -4.096150 -0.000178 271 1 0 -48.517716 -1.787099 -0.000502 272 1 0 -48.019795 0.936059 -0.000755 --------------------------------------------------------------------- C-3BFI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891689 2.850076 -0.000356 2 6 0 3.121232 3.462431 0.000121 3 6 0 4.083861 2.397362 -0.000064 4 6 0 3.367665 1.226033 -0.000544 5 1 0 5.155731 2.517564 0.000186 6 6 0 3.577836 -0.206876 -0.000629 7 6 0 4.600394 -1.123001 -0.000136 8 6 0 3.984276 -2.419650 -0.000155 9 1 0 5.661644 -0.930415 0.000275 10 6 0 2.630702 -2.186588 -0.000769 11 6 0 1.522453 -3.063410 -0.000735 12 6 0 1.437859 -4.434331 -0.000108 13 6 0 0.034171 -4.735440 0.000003 14 6 0 -0.622044 -3.529497 -0.000597 15 1 0 -0.397871 -5.723721 0.000468 16 6 0 -1.968144 -2.995126 -0.000593 17 6 0 -3.272867 -3.422607 -0.000596 18 6 0 -4.087863 -2.240791 -0.000502 19 1 0 -3.636822 -4.437943 -0.000703 20 6 0 -3.209102 -1.185097 -0.000400 21 6 0 -3.414240 0.213102 -0.000235 22 6 0 -4.559115 0.972005 -0.000110 23 6 0 -4.117938 2.338097 0.000116 24 6 0 -2.745523 2.303322 -0.000006 25 1 0 -4.758008 3.206234 0.000260 26 6 0 -1.609725 3.201864 0.000046 27 6 0 -1.327626 4.545458 0.000672 28 6 0 0.103380 4.660334 0.000463 29 1 0 -2.025421 5.367917 0.001196 30 6 0 0.578210 3.371418 -0.000183 31 8 0 2.024537 1.517154 -0.000790 32 8 0 2.374908 -0.871689 -0.001089 33 8 0 0.301715 -2.511902 -0.001050 34 8 0 -1.942501 -1.620966 -0.000498 35 8 0 -2.326180 0.994440 -0.000196 36 8 0 -0.432612 2.492507 -0.000482 37 6 0 -5.941933 0.480599 -0.000054 38 6 0 -5.553643 -2.167055 -0.000373 39 6 0 2.555081 -5.386057 0.000557 40 6 0 4.653582 -3.725756 0.000528 41 6 0 0.900024 5.892912 0.001048 42 6 0 3.387034 4.905719 0.000816 43 8 0 -6.888604 1.242421 -0.000114 44 8 0 -6.241762 -3.168567 -0.000599 45 8 0 0.376562 6.989497 0.001737 46 8 0 4.520154 5.344559 0.001174 47 8 0 2.368824 -6.586813 0.001037 48 8 0 5.865008 -3.820535 0.001018 49 7 0 -6.206433 -0.910459 -0.000191 50 1 0 -7.210860 -1.057749 -0.000355 51 7 0 3.892067 -4.919550 0.000700 52 1 0 4.521950 -5.715652 0.000964 53 7 0 2.314662 5.830337 0.001111 54 1 0 2.689070 6.773907 0.001845 --------------------------------------------------------------------- C-4BFI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570707 3.852175 -0.147308 2 6 0 2.649506 5.179948 -0.463379 3 6 0 1.316049 5.642818 -0.612343 4 6 0 0.504026 4.547712 -0.380545 5 8 0 1.256244 3.454548 -0.099870 6 1 0 3.537774 5.776837 -0.593321 7 6 0 -0.910189 4.484099 -0.380840 8 6 0 -1.817208 5.501867 -0.613279 9 8 0 -1.561366 3.327819 -0.100411 10 6 0 -3.103799 4.921115 -0.464971 11 6 0 -2.906210 3.605797 -0.148687 12 1 0 -4.042125 5.435503 -0.595726 13 6 0 -3.852186 2.570730 0.147331 14 6 0 -5.179944 2.649543 0.463470 15 8 0 -3.454556 1.256263 0.099961 16 6 0 -5.642801 1.316092 0.612547 17 1 0 -5.776829 3.537819 0.593370 18 6 0 -4.547700 0.504055 0.380747 19 6 0 -4.484085 -0.910165 0.381092 20 6 0 -5.501857 -1.817177 0.613553 21 8 0 -3.327814 -1.561352 0.100652 22 6 0 -4.921114 -3.103773 0.465257 23 6 0 -3.605805 -2.906193 0.148937 24 1 0 -5.435516 -4.042091 0.596005 25 6 0 -2.570743 -3.852186 -0.147041 26 6 0 -2.649559 -5.179964 -0.463095 27 8 0 -1.256274 -3.454559 -0.099693 28 6 0 -1.316109 -5.642831 -0.612149 29 1 0 -3.537839 -5.776846 -0.592985 30 6 0 -0.504069 -4.547726 -0.380399 31 6 0 0.910148 -4.484107 -0.380799 32 6 0 1.817151 -5.501886 -0.613252 33 8 0 1.561342 -3.327812 -0.100483 34 6 0 3.103750 -4.921117 -0.465103 35 6 0 2.906181 -3.605789 -0.148864 36 1 0 4.042064 -5.435516 -0.595896 37 6 0 3.852189 -2.570706 0.146978 38 6 0 5.179982 -2.649518 0.462978 39 8 0 3.454559 -1.256244 0.099595 40 6 0 5.642864 -1.316067 0.611938 41 1 0 5.776882 -3.537791 0.592835 42 6 0 4.547740 -0.504038 0.380237 43 6 0 4.484124 0.910173 0.380577 44 6 0 5.501905 1.817188 0.612985 45 8 0 3.327818 1.561346 0.100259 46 6 0 4.921131 3.103778 0.464781 47 6 0 3.605798 2.906185 0.148563 48 1 0 5.435525 4.042103 0.595510 49 6 0 7.033844 -0.994753 0.958305 50 6 0 6.916083 1.621680 0.959675 51 6 0 0.994726 7.033768 -0.958798 52 6 0 -1.621704 6.916021 -0.960058 53 6 0 -7.033730 0.994779 0.959110 54 6 0 -6.915995 -1.621658 0.960390 55 6 0 -0.994806 -7.033778 -0.958634 56 6 0 1.621630 -6.916058 -0.959945 57 8 0 -7.848990 1.879097 1.141838 58 8 0 -7.648544 -2.575317 1.144335 59 8 0 -1.879128 -7.849053 -1.141224 60 8 0 2.575291 -7.648608 -1.143917 61 8 0 7.849135 -1.879082 1.140958 62 8 0 7.648647 2.575356 1.143588 63 8 0 1.879031 7.849024 -1.141526 64 8 0 -2.575377 7.648557 -1.144010 65 7 0 0.334872 -7.453914 -1.087640 66 7 0 7.453972 0.334929 1.087298 67 7 0 -0.334955 7.453881 -1.087827 68 7 0 -7.453839 -0.334903 1.088170 69 1 0 8.438535 0.379092 1.329245 70 1 0 -0.379119 8.438428 -1.329840 71 1 0 -8.438384 -0.379065 1.330190 72 1 0 0.379026 -8.438480 -1.329573 --------------------------------------------------------------------- C-4BFI-(s-Bu) Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.084462 -2.113622 -0.255939 2 6 0 -5.420937 -1.975577 -0.508447 3 6 0 -5.684432 -0.579428 -0.582107 4 6 0 -4.469535 0.038890 -0.366318 5 8 0 -3.491197 -0.877068 -0.168566 6 1 0 -6.151771 -2.755863 -0.643091 7 6 0 -4.220648 1.423539 -0.294487 8 6 0 -5.145809 2.440756 -0.406008 9 8 0 -2.986388 1.920013 -0.037869 10 6 0 -4.417555 3.644654 -0.196986 11 6 0 -3.116017 3.287012 0.020802 12 1 0 -4.833841 4.638261 -0.222595 13 6 0 -1.957958 4.083836 0.296922 14 6 0 -1.837558 5.407594 0.616668 15 8 0 -0.715575 3.499947 0.230102 16 6 0 -0.446086 5.675839 0.743179 17 1 0 -2.627210 6.126543 0.760432 18 6 0 0.186091 4.474361 0.500113 19 6 0 1.572197 4.226636 0.519456 20 6 0 2.577917 5.139084 0.764526 21 8 0 2.084628 2.995072 0.284526 22 6 0 3.791757 4.401801 0.674598 23 6 0 3.451082 3.112039 0.376829 24 1 0 4.779096 4.806632 0.823794 25 6 0 4.265159 1.956356 0.144674 26 6 0 5.615593 1.833518 -0.029718 27 8 0 3.667750 0.720027 0.086882 28 6 0 5.883245 0.447909 -0.208343 29 1 0 6.353703 2.618414 -0.045556 30 6 0 4.657877 -0.180236 -0.125378 31 6 0 4.409231 -1.565282 -0.187385 32 6 0 5.338094 -2.571300 -0.359885 33 8 0 3.166230 -2.079165 -0.027021 34 6 0 4.600622 -3.786546 -0.298269 35 6 0 3.292393 -3.446124 -0.094885 36 1 0 5.016753 -4.774390 -0.408195 37 6 0 2.124316 -4.260552 0.061774 38 6 0 1.990435 -5.609762 0.235680 39 8 0 0.886193 -3.664742 0.027199 40 6 0 0.595458 -5.879342 0.312240 41 1 0 2.772918 -6.346121 0.316474 42 6 0 -0.026267 -4.654487 0.178144 43 6 0 -1.411864 -4.403628 0.143747 44 6 0 -2.426259 -5.335574 0.217639 45 8 0 -1.913781 -3.156819 -0.027964 46 6 0 -3.634246 -4.598051 0.076105 47 6 0 -3.281445 -3.284946 -0.068518 48 1 0 -4.626796 -5.017254 0.092931 49 6 0 0.091200 -7.249185 0.525910 50 6 0 -2.437087 -6.801073 0.395703 51 6 0 -7.037178 -0.068951 -0.874238 52 6 0 -6.596862 2.456294 -0.675712 53 6 0 0.046497 7.022118 1.097671 54 6 0 2.583368 6.584658 1.060433 55 6 0 7.256396 -0.047111 -0.429865 56 6 0 6.793782 -2.570331 -0.599507 57 8 0 -0.795760 7.863152 1.365031 58 8 0 3.672609 7.097159 1.259622 59 8 0 8.157063 0.773121 -0.366296 60 8 0 7.336862 -3.658552 -0.695650 61 8 0 0.924089 -8.138213 0.591820 62 8 0 -3.519828 -7.358532 0.325960 63 8 0 -7.923356 -0.897257 -1.006332 64 8 0 -7.160362 3.536214 -0.618065 65 7 0 7.559822 -1.385845 -0.759693 66 7 0 -1.284097 -7.560272 0.691513 67 7 0 -7.332027 1.308412 -1.046174 68 7 0 1.410714 7.385040 1.095972 69 6 0 -1.535713 -9.002263 1.078196 70 1 0 -0.552682 -9.344870 1.387843 71 6 0 8.988330 -1.642266 -1.190361 72 1 0 8.960155 -2.677203 -1.518767 73 6 0 1.688765 8.860631 1.296471 74 1 0 2.762221 8.926394 1.149297 75 6 0 -8.740171 1.567062 -1.536384 76 1 0 -9.052677 0.593166 -1.902558 77 6 0 9.961577 -1.567252 -0.011253 78 1 0 10.055051 -0.554231 0.376297 79 1 0 9.639227 -2.229938 0.795481 80 1 0 10.949151 -1.905349 -0.337740 81 6 0 -1.953837 -9.849601 -0.126033 82 1 0 -2.937742 -9.569573 -0.498385 83 1 0 -1.225176 -9.754314 -0.934672 84 1 0 -1.981567 -10.902940 0.167105 85 6 0 -8.767611 2.532115 -2.726411 86 1 0 -8.643464 3.572018 -2.432905 87 1 0 -7.985997 2.277211 -3.447375 88 1 0 -9.724537 2.427189 -3.242819 89 6 0 1.398960 9.302715 2.733105 90 1 0 1.766025 10.323175 2.875079 91 1 0 0.334469 9.284988 2.959551 92 1 0 1.925642 8.664222 3.446817 93 6 0 1.034180 9.754783 0.230241 94 1 0 -0.041195 9.824637 0.389685 95 1 0 1.440979 10.758200 0.403125 96 6 0 1.336067 9.338212 -1.210973 97 1 0 2.412595 9.259036 -1.392170 98 1 0 0.887578 8.372560 -1.460102 99 1 0 0.935637 10.070304 -1.916993 100 6 0 9.416885 -0.798437 -2.402195 101 1 0 9.571437 0.241460 -2.116688 102 1 0 10.398190 -1.189804 -2.695597 103 6 0 8.467986 -0.889916 -3.599296 104 1 0 8.881873 -0.361362 -4.461889 105 1 0 8.295360 -1.928158 -3.900026 106 1 0 7.493606 -0.442369 -3.385279 107 6 0 -2.465836 -9.152120 2.293276 108 1 0 -3.497349 -8.929410 2.023062 109 1 0 -2.434997 -10.217184 2.551885 110 6 0 -2.042230 -8.332738 3.514307 111 1 0 -2.675664 -8.564888 4.374323 112 1 0 -1.006668 -8.541030 3.801425 113 1 0 -2.124631 -7.257148 3.335439 114 6 0 -9.684072 1.931692 -0.377342 115 1 0 -9.527089 1.202550 0.424398 116 1 0 -9.417617 2.911558 0.021163 117 6 0 -11.159949 1.909552 -0.785926 118 1 0 -11.445304 0.942793 -1.212924 119 1 0 -11.799919 2.085193 0.082575 120 1 0 -11.395049 2.682935 -1.521655 --------------------------------------------------------------------- C-4BFI-H (D4h point group) Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 7.160079 4.007295 0.000000 2 8 0 4.007295 7.160079 0.000000 3 8 0 1.408870 3.415104 0.000000 4 8 0 3.415104 1.408870 0.000000 5 8 0 -4.007295 7.160079 0.000000 6 8 0 -7.160079 4.007295 0.000000 7 8 0 -1.408870 3.415104 0.000000 8 8 0 -3.415104 1.408870 0.000000 9 7 0 5.374100 5.374100 0.000000 10 7 0 -5.374100 5.374100 0.000000 11 6 0 3.730567 2.729945 0.000000 12 6 0 4.600195 0.715952 0.000000 13 6 0 5.655006 1.586935 0.000000 14 1 0 6.707393 1.352978 0.000000 15 6 0 5.105256 2.893022 0.000000 16 6 0 5.946601 4.097581 0.000000 17 6 0 4.097581 5.946601 0.000000 18 6 0 2.893022 5.105256 0.000000 19 6 0 1.586935 5.655006 0.000000 20 6 0 0.715952 4.600195 0.000000 21 6 0 2.729945 3.730567 0.000000 22 6 0 -3.730567 2.729945 0.000000 23 6 0 -4.600195 0.715952 0.000000 24 6 0 -5.655006 1.586935 0.000000 25 6 0 -5.105256 2.893022 0.000000 26 6 0 -5.946601 4.097581 0.000000 27 6 0 -4.097581 5.946601 0.000000 28 6 0 -2.893022 5.105256 0.000000 29 6 0 -1.586935 5.655006 0.000000 30 1 0 -1.352978 6.707393 0.000000 31 6 0 -0.715952 4.600195 0.000000 32 6 0 -2.729945 3.730567 0.000000 33 8 0 -7.160079 -4.007295 0.000000 34 8 0 -4.007295 -7.160079 0.000000 35 8 0 -1.408870 -3.415104 0.000000 36 8 0 -3.415104 -1.408870 0.000000 37 8 0 4.007295 -7.160079 0.000000 38 8 0 7.160079 -4.007295 0.000000 39 8 0 1.408870 -3.415104 0.000000 40 8 0 3.415104 -1.408870 0.000000 41 7 0 -5.374100 -5.374100 0.000000 42 7 0 5.374100 -5.374100 0.000000 43 6 0 -3.730567 -2.729945 0.000000 44 6 0 -4.600195 -0.715952 0.000000 45 6 0 -5.655006 -1.586935 0.000000 46 1 0 -6.707393 -1.352978 0.000000 47 6 0 -5.105256 -2.893022 0.000000 48 6 0 -5.946601 -4.097581 0.000000 49 6 0 -4.097581 -5.946601 0.000000 50 6 0 -2.893022 -5.105256 0.000000 51 6 0 -1.586935 -5.655006 0.000000 52 6 0 -0.715952 -4.600195 0.000000 53 6 0 -2.729945 -3.730567 0.000000 54 6 0 3.730567 -2.729945 0.000000 55 6 0 4.600195 -0.715952 0.000000 56 6 0 5.655006 -1.586935 0.000000 57 6 0 5.105256 -2.893022 0.000000 58 6 0 5.946601 -4.097581 0.000000 59 6 0 4.097581 -5.946601 0.000000 60 6 0 2.893022 -5.105256 0.000000 61 6 0 1.586935 -5.655006 0.000000 62 1 0 1.352978 -6.707393 0.000000 63 6 0 0.715952 -4.600195 0.000000 64 6 0 2.729945 -3.730567 0.000000 65 1 0 -6.091774 -6.091774 0.000000 66 1 0 -1.352978 -6.707393 0.000000 67 1 0 6.091774 -6.091774 0.000000 68 1 0 -6.091774 6.091774 0.000000 69 1 0 1.352978 6.707393 0.000000 70 1 0 6.091774 6.091774 0.000000 71 1 0 6.707393 -1.352978 0.000000 72 1 0 -6.707393 1.352978 0.000000 --------------------------------------------------------------------- C-5BFI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061341 -5.260433 -0.723741 2 6 0 -1.001507 -6.504281 -0.173833 3 6 0 0.176585 -6.547072 0.622164 4 6 0 0.769168 -5.305050 0.486296 5 8 0 0.028321 -4.513612 -0.324494 6 1 0 -1.722629 -7.299268 -0.274367 7 6 0 2.006198 -4.864200 1.025767 8 6 0 2.822212 -5.521299 1.926466 9 8 0 2.574542 -3.691804 0.640648 10 6 0 3.956011 -4.689110 2.105985 11 6 0 3.782743 -3.604345 1.292907 12 1 0 4.789742 -4.898655 2.756235 13 6 0 4.742721 -2.589253 0.960923 14 6 0 6.102662 -2.671225 1.053326 15 8 0 4.375865 -1.355362 0.474495 16 6 0 6.621858 -1.433079 0.602568 17 1 0 6.691108 -3.517481 1.368010 18 6 0 5.525181 -0.661660 0.257086 19 6 0 5.525219 0.661229 -0.257062 20 6 0 6.621929 1.432645 -0.602442 21 8 0 4.375917 1.354942 -0.474556 22 6 0 6.102763 2.670767 -1.053313 23 6 0 4.742821 2.588810 -0.961032 24 1 0 6.691210 3.516993 -1.368080 25 6 0 3.782898 3.603959 -1.293050 26 6 0 3.956299 4.688726 -2.106075 27 8 0 2.574661 3.691527 -0.640831 28 6 0 2.822586 5.521044 -1.926584 29 1 0 4.790107 4.898188 -2.756253 30 6 0 2.006481 4.864017 -1.025918 31 6 0 0.769471 5.304980 -0.486481 32 6 0 0.177011 6.547063 -0.622327 33 8 0 0.028577 4.513643 0.324381 34 6 0 -1.001064 6.504400 0.173695 35 6 0 -1.061021 5.260562 0.723612 36 1 0 -1.722105 7.299458 0.274236 37 6 0 -2.080631 4.664947 1.552044 38 6 0 -2.752216 5.141964 2.637303 39 8 0 -2.653371 3.484411 1.124625 40 6 0 -3.819894 4.232274 2.892029 41 1 0 -2.535341 6.034684 3.201625 42 6 0 -3.709569 3.247011 1.933731 43 6 0 -4.588770 2.166335 1.663372 44 6 0 -5.795621 1.863887 2.258733 45 8 0 -4.348007 1.335758 0.626156 46 6 0 -6.331368 0.771068 1.515031 47 6 0 -5.430327 0.484844 0.535181 48 1 0 -7.262821 0.266761 1.716284 49 6 0 -4.797748 4.412126 3.973257 50 6 0 -6.467508 2.461975 3.419532 51 6 0 0.540541 -7.723129 1.422591 52 6 0 2.685062 -6.816809 2.609224 53 6 0 8.069947 -1.188328 0.534276 54 6 0 8.069999 1.187903 -0.533966 55 6 0 2.685618 6.816592 -2.609286 56 6 0 0.541065 7.723064 -1.422802 57 8 0 8.858280 -2.027885 0.926719 58 8 0 8.858363 2.027427 -0.926415 59 8 0 3.497901 7.165185 -3.444901 60 8 0 -0.127811 8.738188 -1.377926 61 8 0 -4.681530 5.319387 4.774789 62 8 0 -7.526713 2.021170 3.823227 63 8 0 -0.128439 -8.738183 1.377705 64 8 0 3.497239 -7.165431 3.444930 65 7 0 1.642565 7.690121 -2.286738 66 7 0 -5.895314 3.547772 4.099369 67 7 0 1.642020 -7.690298 2.286557 68 7 0 8.574254 -0.000201 0.000205 69 1 0 1.722008 -8.558963 2.805026 70 1 0 9.588985 -0.000184 0.000296 71 1 0 1.722650 8.558778 -2.805207 72 1 0 -6.477296 3.823395 4.883799 73 6 0 -5.430395 -0.484496 -0.535027 74 6 0 -6.331566 -0.770751 -1.514758 75 8 0 -4.348072 -1.335376 -0.626144 76 6 0 -5.795905 -1.863569 -2.258513 77 1 0 -7.263055 -0.266463 -1.715882 78 6 0 -4.588969 -2.165989 -1.663306 79 6 0 -6.467846 -2.461591 -3.419333 80 6 0 -3.709853 -3.246730 -1.933671 81 8 0 -7.527032 -2.020715 -3.823007 82 7 0 -5.895693 -3.547367 -4.099226 83 6 0 -3.820184 -4.231897 -2.892071 84 8 0 -2.653650 -3.484191 -1.124614 85 6 0 -4.798100 -4.411719 -3.973220 86 1 0 -6.477735 -3.823013 -4.883604 87 6 0 -2.752496 -5.141619 -2.637436 88 6 0 -2.080918 -4.664708 -1.552133 89 8 0 -4.681963 -5.318982 -4.774756 90 1 0 -2.535635 -6.034293 -3.201839 --------------------------------------------------------------------- poly-2BFI-H (PBC) Standard orientation: --------------------------------------------------------------------- --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482056 1.394385 0.000139 2 6 0 -1.609044 2.464770 0.000178 3 6 0 -0.300526 1.906189 0.000054 4 6 0 -0.458869 0.547889 0.000057 5 8 0 -1.795233 0.225729 0.000120 6 1 0 0.624735 2.458881 0.000022 7 6 0 -3.895556 1.393750 0.000127 8 6 0 -4.769572 2.463349 0.000107 9 8 0 -4.581309 0.224469 0.000093 10 6 0 -6.077564 1.903539 0.000019 11 6 0 -5.917967 0.545391 0.000022 12 1 0 -7.003348 2.455350 -0.000034 13 6 0 -1.874817 3.909753 0.000302 14 6 0 -4.505101 3.908504 0.000129 15 7 0 -3.190175 4.398277 0.000175 16 8 0 -0.960959 4.711852 -0.000163 17 8 0 -5.419683 4.709814 -0.000113 18 6 0 0.458852 -0.547895 0.000000 19 6 0 0.300509 -1.906194 0.000022 20 8 0 1.795216 -0.225734 -0.000085 21 6 0 1.609027 -2.464776 -0.000162 22 1 0 -0.624752 -2.458886 0.000079 23 6 0 2.482039 -1.394391 -0.000135 24 6 0 1.874800 -3.909759 -0.000304 25 6 0 3.895538 -1.393755 -0.000130 26 7 0 3.190158 -4.398282 -0.000253 27 8 0 0.960942 -4.711858 0.000455 28 6 0 4.769555 -2.463354 -0.000169 29 8 0 4.581292 -0.224475 -0.000068 30 6 0 4.505083 -3.908509 -0.000364 31 6 0 6.077547 -1.903544 0.000035 32 6 0 5.917950 -0.545397 0.000028 33 8 0 5.419665 -4.709819 0.000501 34 1 0 7.003331 -2.455355 0.000085 35 1 0 3.190618 -5.413174 0.000030 36 1 0 -3.190635 5.413168 0.000049 37 -2 0 12.752638 0.005837 0.000074 --------------------------------------------------------------------- C-4BTI-H Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118553 -3.988310 -0.428823 2 6 0 -2.986871 -5.328822 -0.165189 3 6 0 -1.632080 -5.787010 -0.172031 4 6 0 -0.719683 -4.781830 -0.453095 5 1 0 -3.812914 -5.996759 0.038056 6 6 0 0.713461 -4.782764 -0.452991 7 6 0 1.624522 -5.789137 -0.171858 8 6 0 2.979902 -5.332705 -0.164814 9 6 0 3.113363 -3.992365 -0.428422 10 1 0 3.805051 -6.001722 0.038509 11 6 0 4.212362 -3.041382 -0.367923 12 6 0 5.264343 -2.914616 0.503863 13 6 0 5.842843 -1.608859 0.524415 14 1 0 5.568966 -3.679510 1.205220 15 6 0 5.221527 -0.721392 -0.344189 16 6 0 5.222479 0.714596 -0.344210 17 6 0 5.844950 1.601241 0.524405 18 6 0 5.268173 2.907765 0.503834 19 6 0 4.216364 3.035905 -0.367956 20 1 0 5.573787 3.672256 1.205198 21 6 0 3.118599 3.988319 -0.428451 22 6 0 2.986894 5.328832 -0.164832 23 6 0 1.632104 5.787022 -0.171809 24 1 0 3.812918 5.996770 0.038486 25 6 0 0.719732 4.781838 -0.452942 26 6 0 -0.713412 4.782770 -0.452960 27 6 0 -1.624498 5.789130 -0.171861 28 6 0 -2.979880 5.332700 -0.164974 29 6 0 -3.113317 3.992370 -0.428646 30 1 0 -3.805048 6.001710 0.038298 31 6 0 -4.212325 3.041388 -0.368289 32 6 0 -5.264399 2.914605 0.503380 33 6 0 -5.842905 1.608850 0.523842 34 1 0 -5.569097 3.679484 1.204721 35 6 0 -5.221495 0.721398 -0.344712 36 6 0 -5.222446 -0.714590 -0.344758 37 6 0 -5.845009 -1.601250 0.523775 38 6 0 -5.268227 -2.907772 0.503247 39 6 0 -4.216326 -3.035898 -0.368433 40 1 0 -5.573913 -3.672273 1.204569 41 6 0 -6.939277 1.318480 1.469924 42 6 0 -6.940985 -1.309485 1.469901 43 6 0 -1.328261 -7.204757 0.107889 44 6 0 1.318819 -7.206488 0.107962 45 6 0 6.939112 -1.318507 1.470621 46 6 0 6.940824 1.309459 1.470643 47 6 0 1.328259 7.204776 0.108046 48 6 0 -1.318820 7.206462 0.108081 49 8 0 7.504790 -2.218686 2.061759 50 8 0 7.507673 2.208910 2.061767 51 8 0 2.222124 8.009424 0.290670 52 8 0 -2.211633 8.012300 0.290593 53 8 0 -7.505011 2.218648 2.061024 54 8 0 -7.507893 -2.208946 2.060953 55 8 0 -2.222145 -8.009426 0.290320 56 8 0 2.211611 -8.012301 0.290682 57 7 0 0.005027 7.673410 0.169361 58 7 0 -7.368982 0.004771 1.707051 59 7 0 -0.005037 -7.673414 0.169220 60 7 0 7.368794 -0.004802 1.707816 61 1 0 -8.134693 0.005271 2.373459 62 1 0 -0.005682 -8.668888 0.367937 63 1 0 8.134436 -0.005315 2.374304 64 1 0 0.005652 8.668882 0.368088 65 16 0 4.018510 -1.558181 -1.292134 66 16 0 1.534662 -3.273955 -0.710535 67 16 0 -1.538891 -3.271963 -0.710771 68 16 0 -4.020462 -1.552947 -1.292625 69 16 0 4.020595 1.552969 -1.292190 70 16 0 -4.018378 1.558207 -1.292513 71 16 0 1.538966 3.271976 -0.710565 72 16 0 -1.534587 3.273965 -0.710611 --------------------------------------------------------------------- C-4BTI-H (D4h point group) Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.297318 -7.434968 0.000000 2 8 0 7.434968 -4.297318 0.000000 3 8 0 7.434968 4.297318 0.000000 4 8 0 4.297318 7.434968 0.000000 5 7 0 5.589864 -5.589864 0.000000 6 7 0 5.589864 5.589864 0.000000 7 6 0 3.035410 -4.047025 0.000000 8 6 0 0.733547 -5.117478 0.000000 9 6 0 1.769460 -6.029706 0.000000 10 1 0 1.642271 -7.104246 0.000000 11 6 0 3.076830 -5.427938 0.000000 12 6 0 4.322217 -6.219985 0.000000 13 6 0 6.219985 -4.322217 0.000000 14 6 0 5.427938 -3.076830 0.000000 15 6 0 6.029706 -1.769460 0.000000 16 6 0 5.117478 -0.733547 0.000000 17 6 0 4.047025 -3.035410 0.000000 18 6 0 3.035410 4.047025 0.000000 19 6 0 0.733547 5.117478 0.000000 20 6 0 1.769460 6.029706 0.000000 21 6 0 3.076830 5.427938 0.000000 22 6 0 4.322217 6.219985 0.000000 23 6 0 6.219985 4.322217 0.000000 24 6 0 5.427938 3.076830 0.000000 25 6 0 6.029706 1.769460 0.000000 26 1 0 7.104246 1.642271 0.000000 27 6 0 5.117478 0.733547 0.000000 28 6 0 4.047025 3.035410 0.000000 29 8 0 -4.297318 7.434968 0.000000 30 8 0 -7.434968 4.297318 0.000000 31 8 0 -7.434968 -4.297318 0.000000 32 8 0 -4.297318 -7.434968 0.000000 33 7 0 -5.589864 5.589864 0.000000 34 7 0 -5.589864 -5.589864 0.000000 35 6 0 -3.035410 4.047025 0.000000 36 6 0 -0.733547 5.117478 0.000000 37 6 0 -1.769460 6.029706 0.000000 38 1 0 -1.642271 7.104246 0.000000 39 6 0 -3.076830 5.427938 0.000000 40 6 0 -4.322217 6.219985 0.000000 41 6 0 -6.219985 4.322217 0.000000 42 6 0 -5.427938 3.076830 0.000000 43 6 0 -6.029706 1.769460 0.000000 44 6 0 -5.117478 0.733547 0.000000 45 6 0 -4.047025 3.035410 0.000000 46 6 0 -3.035410 -4.047025 0.000000 47 6 0 -0.733547 -5.117478 0.000000 48 6 0 -1.769460 -6.029706 0.000000 49 6 0 -3.076830 -5.427938 0.000000 50 6 0 -4.322217 -6.219985 0.000000 51 6 0 -6.219985 -4.322217 0.000000 52 6 0 -5.427938 -3.076830 0.000000 53 6 0 -6.029706 -1.769460 0.000000 54 1 0 -7.104246 -1.642271 0.000000 55 6 0 -5.117478 -0.733547 0.000000 56 6 0 -4.047025 -3.035410 0.000000 57 1 0 -6.307786 6.307786 0.000000 58 1 0 -7.104246 1.642271 0.000000 59 1 0 -6.307786 -6.307786 0.000000 60 1 0 6.307786 6.307786 0.000000 61 1 0 7.104246 -1.642271 0.000000 62 1 0 6.307786 -6.307786 0.000000 63 1 0 -1.642271 -7.104246 0.000000 64 1 0 1.642271 7.104246 0.000000 65 16 0 1.403169 3.491896 0.000000 66 16 0 -1.403169 3.491896 0.000000 67 16 0 3.491896 1.403169 0.000000 68 16 0 -3.491896 1.403169 0.000000 69 16 0 -3.491896 -1.403169 0.000000 70 16 0 -1.403169 -3.491896 0.000000 71 16 0 1.403169 -3.491896 0.000000 72 16 0 3.491896 -1.403169 0.000000 ---------------------------------------------------------------------