# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2006 Gas phase molecular structures for 3 and 4 Compound 3 B 0.37122 0.40869 -0.64865 N -0.02737 -0.51824 0.59498 N 5.91505 -1.95991 -0.99393 N -5.49524 -0.84115 -0.35506 O 1.50222 -0.26070 -1.31659 O -0.88690 0.32219 -1.43783 O -5.85896 -0.40613 -1.44129 O -6.24320 -1.33239 0.48391 C 0.88035 -1.17109 1.27434 H 0.59069 -1.74410 2.15548 C 2.20469 -1.22155 0.78424 C 2.44022 -0.83573 -0.57998 C 3.66921 -1.12826 -1.16819 H 3.82025 -0.84695 -2.20629 C 4.69235 -1.73722 -0.43084 C 4.46992 -2.09345 0.92873 H 5.26634 -2.56488 1.49795 C 3.24824 -1.85160 1.50167 H 3.06704 -2.15107 2.53162 C -1.41393 -0.65387 0.58918 C -1.85653 -0.15903 -0.66208 C -3.20648 -0.22211 -0.98953 H -3.58255 0.13825 -1.93858 C -4.06510 -0.77087 -0.03697 C -3.64203 -1.25586 1.20135 H -4.37273 -1.66183 1.88941 C -2.28774 -1.20329 1.52013 H -1.93502 -1.57525 2.47781 C 0.70934 1.91265 -0.18809 C -0.31045 2.77220 0.25425 H -1.34230 2.42607 0.25679 C -0.04231 4.06965 0.68363 H -0.85560 4.71022 1.01767 C 1.26729 4.54953 0.67636 H 1.48146 5.56299 1.00795 C 2.29661 3.72275 0.23242 H 3.32039 4.09034 0.21172 C 2.01543 2.42432 -0.19298 H 2.83407 1.80367 -0.54932 H 6.56955 -2.56807 -0.52707 H 6.01541 -1.89457 -1.99525 Compound 4 Ci B 0.03625 -0.06083 -3.03729 N 1.49813 -0.09684 -3.65894 N -0.63382 5.84543 -3.95177 N 1.56675 -5.42190 -5.24932 O -0.64328 1.11106 -3.62491 O -0.50758 -1.34006 -3.58080 O 0.48753 -5.99891 -5.17935 O 2.60853 -5.94200 -5.63627 C 2.15862 1.01575 -3.86044 H 3.18846 0.98133 -4.21657 C 1.48357 2.24847 -3.71538 C 0.04527 2.24191 -3.68460 C -0.64230 3.44827 -3.78631 H -1.72798 3.42244 -3.77936 C 0.04712 4.66498 -3.85781 C 1.46991 4.67428 -3.86892 H 2.00023 5.62013 -3.93671 C 2.15588 3.48907 -3.81587 H 3.24321 3.49325 -3.84635 C 1.74893 -1.40141 -4.07344 C 0.50758 -2.08363 -4.01095 C 0.43463 -3.41566 -4.40405 H -0.49445 -3.97030 -4.37318 C 1.61575 -4.01461 -4.84160 C 2.84309 -3.35280 -4.90911 H 3.71648 -3.88970 -5.25698 C 2.91177 -2.01693 -4.52366 H 3.85606 -1.48169 -4.56647 H -0.14597 6.70414 -3.74672 H -1.62073 5.85275 -3.74239 C 1.10424 -0.51251 -0.65427 H 1.98836 -0.92323 -1.14131 C 1.05662 -0.50024 0.73815 H 1.89740 -0.90021 1.30256 C -0.04861 0.01419 1.43199 C -1.10424 0.51251 0.65427 H -1.98836 0.92323 1.14131 C -1.05662 0.50024 -0.73815 H -1.89740 0.90021 -1.30256 C 0.04861 -0.01419 -1.43199 B -0.03625 0.06083 3.03729 N -1.49813 0.09684 3.65894 N 0.63382 -5.84543 3.95177 N -1.56675 5.42190 5.24932 O 0.64328 -1.11106 3.62491 O 0.50758 1.34006 3.58080 O -0.48753 5.99891 5.17935 O -2.60853 5.94200 5.63627 C -2.15862 -1.01575 3.86044 H -3.18846 -0.98133 4.21657 C -1.48357 -2.24847 3.71538 C -0.04527 -2.24191 3.68460 C 0.64230 -3.44827 3.78631 H 1.72798 -3.42244 3.77936 C -0.04712 -4.66498 3.85781 C -1.46991 -4.67428 3.86892 H -2.00023 -5.62013 3.93671 C -2.15588 -3.48907 3.81587 H -3.24321 -3.49325 3.84635 C -1.74893 1.40141 4.07344 C -0.50758 2.08363 4.01095 C -0.43463 3.41566 4.40405 H 0.49445 3.97030 4.37318 C -1.61575 4.01461 4.84160 C -2.84309 3.35280 4.90911 H -3.71648 3.88970 5.25698 C -2.91177 2.01693 4.52366 H -3.85606 1.48169 4.56647 H 0.14597 -6.70414 3.74672 H 1.62073 -5.85275 3.74239 Cs B 0.33435 -0.76558 3.03619 N 0.09097 0.64852 3.71677 N 6.26216 -0.65007 4.13736 N -5.17141 -0.13096 5.32912 O 1.59373 -1.29641 3.60046 O -0.84689 -1.51258 3.55494 O -5.57892 -1.28223 5.23304 O -5.83399 0.80885 5.75645 C 1.09603 1.44832 3.96694 H 0.91088 2.44359 4.37172 C 2.41566 0.96074 3.82173 C 2.61148 -0.46112 3.73062 C 3.89918 -0.97950 3.85237 H 4.02382 -2.05728 3.80343 C 5.00310 -0.13389 4.00942 C 4.81341 1.27449 4.07388 H 5.67220 1.92664 4.20783 C 3.54595 1.79207 3.99816 H 3.39698 2.86684 4.07659 C -1.23800 0.69003 4.13186 C -1.72979 -0.63468 4.02270 C -3.03261 -0.91907 4.41931 H -3.44463 -1.91806 4.35483 C -3.79314 0.14258 4.90664 C -3.32029 1.45189 5.01640 H -3.97750 2.22202 5.39987 C -2.01385 1.73205 4.62803 H -1.62335 2.74281 4.70566 H 7.05529 -0.04134 4.00744 H 6.41696 -1.61955 3.90637 C -0.12972 0.39645 0.69772 H -0.52990 1.26625 1.21780 C -0.12972 0.39645 -0.69772 H -0.52990 1.26625 -1.21780 C 0.36726 -0.68714 -1.43298 C 0.87318 -1.77090 -0.69568 H 1.27699 -2.63151 -1.22683 C 0.87318 -1.77090 0.69568 H 1.27699 -2.63151 1.22683 C 0.36726 -0.68714 1.43298 B 0.33435 -0.76558 -3.03619 N 0.09097 0.64852 -3.71677 N 6.26216 -0.65007 -4.13736 N -5.17141 -0.13096 -5.32912 O 1.59373 -1.29641 -3.60046 O -0.84689 -1.51258 -3.55494 O -5.57892 -1.28223 -5.23304 O -5.83399 0.80885 -5.75645 C 1.09603 1.44832 -3.96694 H 0.91088 2.44359 -4.37172 C 2.41566 0.96074 -3.82173 C 2.61148 -0.46112 -3.73062 C 3.89918 -0.97950 -3.85237 H 4.02382 -2.05728 -3.80343 C 5.00310 -0.13389 -4.00942 C 4.81341 1.27449 -4.07388 H 5.67220 1.92664 -4.20783 C 3.54595 1.79207 -3.99816 H 3.39698 2.86684 -4.07659 C -1.23800 0.69003 -4.13186 C -1.72979 -0.63468 -4.02270 C -3.03261 -0.91907 -4.41931 H -3.44463 -1.91806 -4.35483 C -3.79314 0.14258 -4.90664 C -3.32029 1.45189 -5.01640 H -3.97750 2.22202 -5.39987 C -2.01385 1.73205 -4.62803 H -1.62335 2.74281 -4.70566 H 7.05529 -0.04134 -4.00744 H 6.41696 -1.61955 -3.90637 9.2° B 0.06542 -0.13548 -3.03683 N 1.53062 -0.04743 -3.64856 N -1.09374 5.69137 -3.98504 N 2.05359 -5.34031 -5.26202 O -0.70523 0.97522 -3.63070 O -0.36361 -1.45582 -3.58378 O 1.02632 -6.00624 -5.20034 O 3.13708 -5.76904 -5.64654 C 2.09648 1.11699 -3.84460 H 3.12831 1.16964 -4.19261 C 1.31852 2.28832 -3.70649 C -0.11417 2.15988 -3.68957 C -0.90068 3.30305 -3.80485 H -1.98026 3.18501 -3.80954 C -0.31638 4.57357 -3.87641 C 1.10054 4.70367 -3.87214 H 1.54916 5.69092 -3.93938 C 1.88404 3.58125 -3.80584 H 2.96735 3.67764 -3.82545 C 1.89230 -1.32478 -4.06597 C 0.71237 -2.10921 -4.01253 C 0.75330 -3.44052 -4.41268 H -0.12611 -4.07128 -4.38951 C 1.98255 -3.93610 -4.84708 C 3.15044 -3.17338 -4.90478 H 4.06757 -3.63328 -5.25042 C 3.10485 -1.83848 -4.51274 H 4.00101 -1.22558 -4.54856 H -0.68292 6.58995 -3.78221 H -2.08059 5.61649 -3.78917 C 1.13133 -0.56280 -0.65166 H 2.02408 -0.95582 -1.13769 C 1.08263 -0.54988 0.74008 H 1.93098 -0.93291 1.30516 C -0.03379 -0.05619 1.43254 C -1.09859 0.41835 0.65381 H -1.99146 0.81059 1.14005 C -1.04978 0.40519 -0.73929 H -1.89887 0.78557 -1.30466 C 0.06607 -0.08626 -1.43134 B -0.01714 -0.01373 3.03762 N -1.46953 0.13228 3.66175 N 0.21008 -5.95359 3.96324 N -1.13042 5.44936 5.24482 O 0.57455 -1.23443 3.62193 O 0.62527 1.21877 3.58117 O -0.00963 5.94119 5.17663 O -2.12968 6.04899 5.62873 C -2.21095 -0.92746 3.86795 H -3.23420 -0.81456 4.22681 C -1.63119 -2.20786 3.72471 C -0.19663 -2.30987 3.68774 C 0.39860 -3.56441 3.78940 H 1.48305 -3.62041 3.77576 C -0.38026 -4.72529 3.86897 C -1.79966 -4.62720 3.88796 H -2.39922 -5.53021 3.96239 C -2.39469 -3.39392 3.83335 H -3.47907 -3.31608 3.86921 C -1.61994 1.45315 4.07374 C -0.33018 2.03859 4.00987 C -0.15560 3.36159 4.40133 H 0.81303 3.84376 4.36953 C -1.28720 4.04951 4.83884 C -2.56150 3.48330 4.90767 H -3.39130 4.08554 5.25534 C -2.73209 2.15616 4.52393 H -3.71440 1.69450 4.56856 H -0.34282 -6.77336 3.76382 H 1.19201 -6.03616 3.74657 17.2° B 0.09029 -0.19760 -3.03501 N 1.55017 -0.00753 -3.64009 N -1.46981 5.52934 -4.02411 N 2.45251 -5.25055 -5.24868 O -0.75218 0.85490 -3.63661 O -0.23958 -1.54672 -3.58029 O 1.47505 -5.98782 -5.18969 O 3.56487 -5.60127 -5.63002 C 2.03388 1.19307 -3.83703 H 3.06136 1.31710 -4.17974 C 1.17463 2.30715 -3.70772 C -0.24541 2.07786 -3.69906 C -1.10991 3.16194 -3.82680 H -2.17839 2.96783 -3.83927 C -0.61637 4.47024 -3.90245 C 0.78777 4.70025 -3.88848 H 1.16602 5.71636 -3.95837 C 1.64801 3.63633 -3.81037 H 2.72193 3.80888 -3.82336 C 2.00297 -1.25634 -4.05483 C 0.88128 -2.12224 -4.00549 C 1.01767 -3.44731 -4.40525 H 0.18489 -4.13859 -4.38538 C 2.28067 -3.85491 -4.83449 C 3.39198 -3.01165 -4.88767 H 4.34070 -3.40572 -5.22930 C 3.25058 -1.68323 -4.49635 H 4.10136 -1.00858 -4.52864 H -1.12554 6.45679 -3.82780 H -2.45120 5.38642 -3.83928 C 1.14078 -0.63512 -0.64881 H 2.02820 -1.04075 -1.13433 C 1.09197 -0.62108 0.74232 H 1.93490 -1.01582 1.30756 C -0.01850 -0.11211 1.43450 C -1.07630 0.37572 0.65560 H -1.96405 0.77975 1.14150 C -1.02738 0.36109 -0.73806 H -1.87226 0.75008 -1.30365 C 0.08177 -0.14449 -1.42947 B 0.00077 -0.07667 3.03957 N -1.43650 0.16855 3.66574 N -0.18589 -6.02100 3.94689 N -0.72300 5.44478 5.26134 O 0.50683 -1.33784 3.61878 O 0.72952 1.10536 3.58609 O 0.42995 5.85602 5.19504 O -1.67744 6.11284 5.64622 C -2.24978 -0.83749 3.87097 H -3.26210 -0.65417 4.23176 C -1.76122 -2.15491 3.72393 C -0.33738 -2.35693 3.68325 C 0.16891 -3.65032 3.77947 H 1.24674 -3.78191 3.76214 C -0.68907 -4.75407 3.85802 C -2.09808 -4.55696 3.88161 H -2.75916 -5.41600 3.95553 C -2.60558 -3.28499 3.83171 H -3.68178 -3.13165 3.87074 C -1.49352 1.49596 4.08038 C -0.16584 1.98945 4.01699 C 0.10165 3.29587 4.41148 H 1.10179 3.70876 4.38015 C -0.97836 4.06060 4.85180 C -2.28928 3.58520 4.92037 H -3.07445 4.24334 5.27038 C -2.55307 2.27432 4.53347 H -3.56538 1.88280 4.57809 H -0.79558 -6.79928 3.74674 H 0.78697 -6.17136 3.72577 31.7° B 0.14197 -0.30538 -3.03190 N 1.57720 0.06990 -3.61683 N -2.11674 5.16986 -4.12047 N 3.16043 -5.00978 -5.22373 O -0.81609 0.63160 -3.65012 O -0.00091 -1.68642 -3.57718 O 2.28426 -5.86579 -5.17886 O 4.31265 -5.21418 -5.59317 C 1.90732 1.32115 -3.81456 H 2.91609 1.57326 -4.14226 C 0.91115 2.31737 -3.70840 C -0.46753 1.90808 -3.72192 C -1.46113 2.87090 -3.88117 H -2.49536 2.54084 -3.91313 C -1.13781 4.23081 -3.96585 C 0.22469 4.63929 -3.92629 H 0.47117 5.69471 -4.00219 C 1.21224 3.69526 -3.81819 H 2.25528 4.00394 -3.81347 C 2.19140 -1.11035 -4.02494 C 1.18888 -2.11233 -3.99137 C 1.49751 -3.40747 -4.39332 H 0.75918 -4.19904 -4.38618 C 2.80747 -3.64937 -4.80724 C 3.80303 -2.67151 -4.84341 H 4.79851 -2.94024 -5.17335 C 3.48868 -1.37342 -4.45073 H 4.24706 -0.59595 -4.46982 H -1.89899 6.13719 -3.93640 H -3.07670 4.90482 -3.96002 C 1.14722 -0.78331 -0.64249 H 2.01917 -1.22351 -1.12599 C 1.09648 -0.76671 0.74751 H 1.92290 -1.19307 1.31425 C 0.00343 -0.21619 1.43759 C -1.03340 0.30926 0.65680 H -1.90683 0.74558 1.14063 C -0.98227 0.29192 -0.73770 H -1.81371 0.70712 -1.30410 C 0.10858 -0.25293 -1.42647 B 0.02318 -0.19463 3.04267 N -1.36992 0.22721 3.67148 N -0.91385 -6.07232 3.92778 N 0.00970 5.36348 5.28715 O 0.36603 -1.51398 3.61280 O 0.89790 0.88049 3.59543 O 1.20599 5.62397 5.22433 O -0.85204 6.14678 5.67341 C -2.30337 -0.66861 3.87781 H -3.28300 -0.35908 4.24266 C -1.98668 -2.03687 3.72626 C -0.60013 -2.41782 3.67757 C -0.26171 -3.76543 3.76596 H 0.79057 -4.03263 3.74151 C -1.25250 -4.75154 3.84618 C -2.62504 -4.37721 3.87912 H -3.38940 -5.14563 3.95469 C -2.96721 -3.05100 3.83571 H -4.01502 -2.76247 3.88140 C -1.25748 1.55000 4.09002 C 0.12234 1.87031 4.02917 C 0.55404 3.13036 4.42881 H 1.59873 3.41233 4.39964 C -0.41994 4.02499 4.87165 C -1.78086 3.72051 4.93768 H -2.47595 4.47211 5.28996 C -2.20942 2.45547 4.54565 H -3.26345 2.19614 4.58838 H -1.61874 -6.76645 3.73084 H 0.03080 -6.34439 3.70070 60.3° B 0.24317 -0.48258 -3.02656 N 1.57083 0.24765 -3.54383 N -3.22744 4.25476 -4.44316 N 4.44103 -4.26060 -5.07062 O -0.88512 0.20192 -3.68588 O 0.47867 -1.84614 -3.57899 O 3.80023 -5.30546 -5.08184 O 5.62602 -4.16953 -5.37637 C 1.59252 1.53805 -3.76040 H 2.52586 2.02648 -4.04147 C 0.37797 2.25909 -3.74198 C -0.85336 1.51996 -3.80606 C -2.04302 2.20057 -4.05885 H -2.95953 1.62200 -4.12894 C -2.05980 3.59451 -4.19156 C -0.84506 4.33008 -4.09810 H -0.86153 5.41064 -4.21022 C 0.33600 3.66459 -3.89622 H 1.26879 4.22253 -3.85259 C 2.48110 -0.74104 -3.90719 C 1.75645 -1.95861 -3.93333 C 2.39376 -3.13070 -4.32560 H 1.87272 -4.07870 -4.36607 C 3.74378 -3.03676 -4.66514 C 4.46911 -1.84470 -4.63787 H 5.51688 -1.85516 -4.91014 C 3.82430 -0.67062 -4.25793 H 4.36846 0.26902 -4.22893 H -3.26707 5.25308 -4.30770 H -4.10226 3.76495 -4.33415 C 1.04703 -1.20815 -0.63883 H 1.80812 -1.81784 -1.12389 C 0.99423 -1.19202 0.75042 H 1.71256 -1.78406 1.31554 C 0.03097 -0.43770 1.44205 C -0.87634 0.28870 0.66217 H -1.65062 0.88333 1.14615 C -0.82261 0.27279 -0.73273 H -1.56173 0.84342 -1.29104 C 0.14320 -0.47005 -1.42349 B 0.04604 -0.43847 3.04735 N -1.20298 0.30611 3.67870 N -2.30135 -5.91478 3.90240 N 1.38862 4.93494 5.33828 O 0.05382 -1.80696 3.60432 O 1.15604 0.38406 3.61116 O 2.61251 4.89453 5.27971 O 0.74401 5.90247 5.73045 C -2.32697 -0.33595 3.88199 H -3.20072 0.20166 4.25100 C -2.35494 -1.73895 3.72230 C -1.10372 -2.44730 3.66727 C -1.10499 -3.83722 3.74771 H -0.15003 -4.35341 3.71838 C -2.30674 -4.55142 3.82758 C -3.54613 -3.85280 3.86685 H -4.47500 -4.41131 3.94240 C -3.55359 -2.48309 3.83050 H -4.49890 -1.94731 3.88173 C -0.77096 1.55828 4.10695 C 0.64543 1.53089 4.05090 C 1.37165 2.64348 4.46144 H 2.45369 2.66053 4.43642 C 0.64533 3.74630 4.91022 C -0.74892 3.78437 4.97162 H -1.23968 4.68078 5.32906 C -1.47327 2.66609 4.56858 H -2.55884 2.67290 4.60783 H -3.15563 -6.41598 3.71191 H -1.45206 -6.41014 3.67635 89.5° B 0.41066 -0.63498 -3.02033 N 1.53407 0.39531 -3.51206 N -4.06463 3.07702 -4.67368 N 5.47547 -3.28144 -4.86849 O -0.83002 -0.25626 -3.72301 O 0.99224 -1.90320 -3.54263 O 5.11076 -4.45148 -4.88719 O 6.61237 -2.90433 -5.13578 C 1.24525 1.64703 -3.76140 H 2.03957 2.34538 -4.02616 C -0.10894 2.04682 -3.80068 C -1.11786 1.02586 -3.88090 C -2.42822 1.38704 -4.18953 H -3.17128 0.59907 -4.27052 C -2.78155 2.73066 -4.36565 C -1.78884 3.74475 -4.25618 H -2.06554 4.78522 -4.40219 C -0.48902 3.39505 -3.99770 H 0.27612 4.16634 -3.94253 C 2.67237 -0.34268 -3.82577 C 2.27028 -1.70112 -3.85403 C 3.18900 -2.68385 -4.20635 H 2.91816 -3.73113 -4.24781 C 4.48578 -2.26366 -4.50386 C 4.89512 -0.92976 -4.47245 H 5.92248 -0.68459 -4.71008 C 3.96884 0.05289 -4.13345 H 4.26440 1.09767 -4.10234 H -4.35333 4.03842 -4.58067 H -4.79659 2.38900 -4.58570 C 1.26499 -1.18613 -0.60484 H 2.13946 -1.64549 -1.06315 C 1.17424 -1.16747 0.78246 H 1.98061 -1.59882 1.37322 C 0.06742 -0.60409 1.44055 C -0.93537 -0.06023 0.62911 H -1.81565 0.39175 1.08531 C -0.84264 -0.07673 -0.76358 H -1.65764 0.34813 -1.34588 C 0.26127 -0.63530 -1.42109 B 0.01104 -0.65715 3.04395 N -1.02322 0.37144 3.66529 N -3.68514 -5.36150 3.82433 N 2.63696 4.16168 5.43850 O -0.35525 -1.99515 3.55548 O 1.27622 -0.16829 3.66280 O 3.80898 3.80270 5.41608 O 2.25583 5.26349 5.82102 C -2.27375 0.03611 3.86906 H -2.97906 0.77884 4.24289 C -2.66345 -1.31065 3.70098 C -1.63702 -2.31564 3.62205 C -1.99586 -3.65997 3.68016 H -1.20597 -4.40355 3.63159 C -3.34004 -4.04204 3.76729 C -4.35756 -3.04858 3.83282 H -5.39806 -3.35045 3.91466 C -4.01237 -1.72268 3.81440 H -4.78733 -0.96250 3.88532 C -0.29061 1.46898 4.11174 C 1.07032 1.07290 4.09672 C 2.04895 1.95563 4.53973 H 3.09802 1.68889 4.54733 C 1.62260 3.20957 4.97706 C 0.28567 3.61085 4.99685 H 0.03530 4.60433 5.34679 C -0.69283 2.72124 4.56211 H -1.73945 3.01200 4.56759 H -4.64242 -5.62448 3.64685 H -2.99430 -6.05672 3.58557 102.3° B 0.47956 -0.68524 -3.02011 N 1.49315 0.46142 -3.49491 N -4.33512 2.50693 -4.81240 N 5.84294 -2.76579 -4.74232 O -0.78247 -0.44438 -3.74535 O 1.20567 -1.88239 -3.52858 O 5.60820 -3.96861 -4.76678 O 6.93842 -2.26753 -4.98344 C 1.07573 1.67167 -3.76627 H 1.79595 2.44976 -4.02057 C -0.31206 1.92183 -3.84275 C -1.20291 0.79663 -3.92882 C -2.53763 1.01015 -4.26898 H -3.18952 0.14551 -4.35245 C -3.02969 2.30536 -4.47336 C -2.15456 3.42229 -4.35915 H -2.53838 4.42473 -4.52726 C -0.83082 3.21846 -4.06816 H -0.15463 4.06856 -4.00893 C 2.71274 -0.14880 -3.77626 C 2.46157 -1.54280 -3.80981 C 3.48968 -2.42007 -4.13715 H 3.33508 -3.49056 -4.18247 C 4.74019 -1.86165 -4.40430 C 5.00133 -0.49121 -4.36657 H 6.00154 -0.13591 -4.57954 C 3.96572 0.38510 -4.05325 H 4.14523 1.45581 -4.01792 H -4.72757 3.43314 -4.74727 H -4.99077 1.74486 -4.73412 C 1.30368 -1.24457 -0.59631 H 2.18793 -1.69349 -1.04540 C 1.19491 -1.23164 0.79041 H 1.99859 -1.65431 1.39065 C 0.07398 -0.68381 1.43624 C -0.92481 -0.14794 0.61315 H -1.81628 0.29246 1.05883 C -0.81449 -0.15920 -0.77765 H -1.62798 0.25844 -1.36735 C 0.30495 -0.70261 -1.42354 B -0.01357 -0.74971 3.03817 N -0.93431 0.38474 3.65775 N -4.21982 -5.01554 3.79945 N 3.11044 3.73307 5.48476 O -0.53601 -2.04200 3.53105 O 1.28946 -0.41137 3.67840 O 4.23433 3.24326 5.47630 O 2.85226 4.87061 5.86563 C -2.21403 0.18964 3.86267 H -2.83140 1.00535 4.24000 C -2.75254 -1.10415 3.69102 C -1.84510 -2.21688 3.60158 C -2.35187 -3.51303 3.65352 H -1.65023 -4.33992 3.59741 C -3.72995 -3.74308 3.74685 C -4.62985 -2.64244 3.82285 H -5.69711 -2.82655 3.90938 C -4.13860 -1.36341 3.80912 H -4.82330 -0.52173 3.88829 C -0.08678 1.39218 4.11414 C 1.22054 0.84473 4.11356 C 2.28729 1.60965 4.57163 H 3.29916 1.22557 4.59120 C 2.00055 2.90316 5.00787 C 0.71769 3.45345 5.01250 H 0.57723 4.46842 5.36216 C -0.34995 2.68119 4.56321 H -1.35682 3.08876 4.55660 H -5.20240 -5.17051 3.63399 H -3.61237 -5.78409 3.55914 120.2° B 0.56972 -0.73773 -3.01683 N 1.40980 0.54722 -3.47838 N -4.61462 1.66720 -5.01050 N 6.23856 -1.99015 -4.54326 O -0.69692 -0.69471 -3.77258 O 1.48083 -1.81307 -3.49889 O 6.18929 -3.21485 -4.56590 O 7.25464 -1.33330 -4.75088 C 0.82407 1.67511 -3.79194 H 1.42804 2.54847 -4.03976 C -0.58113 1.71236 -3.92025 C -1.29144 0.46446 -4.00041 C -2.63237 0.46844 -4.38015 H -3.14599 -0.48543 -4.45568 C -3.30505 1.67067 -4.63354 C -2.60923 2.90850 -4.52762 H -3.13251 3.83804 -4.73391 C -1.27976 2.91152 -4.19521 H -0.73966 3.85428 -4.14078 C 2.71721 0.12719 -3.70935 C 2.68083 -1.28873 -3.73867 C 3.84017 -2.00184 -4.02271 H 3.85018 -3.08355 -4.06474 C 5.00121 -1.26204 -4.25120 C 5.05103 0.13221 -4.21618 H 5.99319 0.63392 -4.39685 C 3.88446 0.84311 -3.94712 H 3.89897 1.92877 -3.91492 H -5.14153 2.52627 -4.99279 H -5.15195 0.81724 -4.93699 C 1.34279 -1.33324 -0.58396 H 2.23057 -1.78458 -1.02247 C 1.20714 -1.33398 0.80161 H 1.99550 -1.76819 1.41332 C 0.07897 -0.78562 1.43183 C -0.90163 -0.23501 0.59426 H -1.79953 0.20562 1.02654 C -0.76565 -0.23446 -0.79318 H -1.56699 0.19417 -1.39188 C 0.36414 -0.77777 -1.42428 B -0.05178 -0.86449 3.03101 N -0.79763 0.39309 3.65434 N -4.87444 -4.43818 3.74772 N 3.69120 3.06253 5.56104 O -0.77838 -2.06530 3.49446 O 1.27509 -0.73885 3.69879 O 4.72476 2.40290 5.56804 O 3.60839 4.22542 5.94425 C -2.09228 0.39433 3.85851 H -2.57712 1.29207 4.24318 C -2.82371 -0.79900 3.67642 C -2.09835 -2.03677 3.56911 C -2.79842 -3.23999 3.60752 H -2.23255 -4.16425 3.53881 C -4.19538 -3.25664 3.70684 C -4.91518 -2.03147 3.79976 H -5.99770 -2.05023 3.89027 C -4.23299 -0.84333 3.79799 H -4.77968 0.09267 3.89049 C 0.19001 1.25486 4.12795 C 1.39609 0.51083 4.14185 C 2.56154 1.09756 4.62128 H 3.50063 0.56012 4.65327 C 2.47341 2.41825 5.06205 C 1.29213 3.16174 5.05125 H 1.30601 4.18482 5.40516 C 0.12415 2.56717 4.58144 H -0.80670 3.12673 4.56265 H -5.87216 -4.44107 3.60265 H -4.39428 -5.29202 3.50810 128.1° B 0.60673 -0.75495 -3.01528 N 1.36282 0.58207 -3.47403 N -4.69908 1.27724 -5.10648 N 6.37067 -1.62373 -4.44460 O -0.65157 -0.80191 -3.78470 O 1.59448 -1.76783 -3.48272 O 6.40595 -2.84915 -4.46254 O 7.34347 -0.90004 -4.63816 C 0.70698 1.66424 -3.81079 H 1.25492 2.57406 -4.05782 C -0.69442 1.60544 -3.96310 C -1.31890 0.31160 -4.03613 C -2.65131 0.22116 -4.43371 H -3.09947 -0.76563 -4.50223 C -3.39871 1.37263 -4.71344 C -2.78814 2.65576 -4.61563 H -3.36916 3.54543 -4.84207 C -1.46724 2.75186 -4.26455 H -0.99205 3.72923 -4.21532 C 2.69953 0.25128 -3.68035 C 2.76023 -1.16398 -3.70370 C 3.97001 -1.79737 -3.96492 H 4.05412 -2.87603 -4.00226 C 5.08208 -0.98103 -4.17699 C 5.03613 0.41346 -4.14727 H 5.94489 0.97770 -4.31394 C 3.81936 1.04413 -3.90137 H 3.75932 2.12835 -3.87371 H -5.28133 2.09983 -5.11835 H -5.17972 0.39376 -5.03649 C 1.35452 -1.37261 -0.57947 H 2.24172 -1.82835 -1.01419 C 1.20628 -1.38116 0.80530 H 1.98506 -1.82610 1.42140 C 0.07783 -0.82746 1.42917 C -0.89161 -0.26411 0.58593 H -1.79012 0.18049 1.01279 C -0.74363 -0.25661 -0.79976 H -1.53663 0.18258 -1.40210 C 0.38813 -0.80462 -1.42470 B -0.07113 -0.90971 3.02700 N -0.73253 0.39344 3.65440 N -5.13106 -4.14617 3.72914 N 3.91944 2.73875 5.59542 O -0.88268 -2.05974 3.47718 O 1.25661 -0.87926 3.70476 O 4.90480 2.00884 5.60659 O 3.91601 3.90366 5.98189 C -2.02429 0.48198 3.85934 H -2.44635 1.40909 4.24834 C -2.83592 -0.65689 3.67241 C -2.19737 -1.94099 3.55570 C -2.97818 -3.09342 3.58905 H -2.47738 -4.05399 3.51375 C -4.37299 -3.01479 3.69327 C -5.00693 -1.74339 3.79488 H -6.08791 -1.68836 3.88855 C -4.24488 -0.60510 3.79751 H -4.72576 0.36566 3.89680 C 0.30983 1.18322 4.13611 C 1.46147 0.35748 4.15354 C 2.66178 0.86011 4.64201 H 3.56103 0.25858 4.67736 C 2.66310 2.18241 5.08744 C 1.53627 3.00593 5.07281 H 1.61872 4.02440 5.43067 C 0.33256 2.49531 4.59425 H -0.55719 3.11805 4.57255 H -6.12893 -4.08186 3.60121 H -4.71227 -5.03286 3.49436