# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name A.L.Balch _publ_contact_author_address ; ; _publ_contact_author_email albalch@ucdavis.edu loop_ _publ_author_name 'Hua Wang.' B.Mercado 'Hongxiao Jin.' 'Zhimin Wang.' 'An Jiang.' ; Ziyang Li ; C.Beavers M.Olmstead A.L.Balch #data_extra #TrackingRef '- IsomerIII_with_res.cif' #_publ_section_shelx_file #; #TITL bqm58 in C2/m C1(30)-C90.Ni(OEP).2toluene Hua's C90(III) #CELL 0.77490 25.5124 15.2234 20.7457 90.000 95.468 90.000 #ZERR 4.00 0.0006 0.0004 0.0005 0.000 0.001 0.000 #LATT 7 #symm -x, y, -z #SFAC C H N NI #DISP C -0.00202 0.00197 13.60 #DISP H 0.00000 0.00000 0.67 #DISP N -0.00306 0.00403 23.92 #DISP Ni 0.19064 1.30243 5779.11 #UNIT 560 240 16 4 #TEMP -173.000 #l.s. 8 #simu_C90 .01 c1 > c90 #acta #bond $h #DFIX_C90 1.46 0.02 C1 C2 C3 C4 C4 C5 C5 C6 C6 C7 C8 C9 C11 C12 C14 C15 = #C17 C18 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 C27 C28 C30 C31 = #C31 C32 C34 C35 C35 C36 C37 C38 C38 C39 C40 C41 C41 C42 C43 C44 = #C47 C48 C50 C51 C51 C52 C54 C55 C55 C56 C58 C59 C59 C60 C61 C62 = #C63 C64 C67 C68 C69 C70 C70 C71 C73 C74 C76 C77 C79 C80 = #C81 C82 C83 C84 C85 C86 C86 C87 C88 C89 C16 C17 #DFIX_C90 1.46 0.02 C1 C10 C2 C13 C3 C16 C4 C19 C5 C22 C7 C23 C8 C26 = #C12 C32 C15 C36 C66 C43 C21 C45 C24 C46 C25 C49 C29 C53 C33 C57 = #C37 C61 C39 C62 C40 C65 C42 C20 C60 C80 C63 C81 C64 C84 C72 C88 = #C75 C89 C9 C28 C83 C84 C47 C48 C86 C85 C86 C87 C70 C71 C70 C69 = #C78 C90 #DFIX_C90 1.38 0.02 C21 C22 C36 C37 C39 C40 C60 C61 = #C27 C51 C31 C55 C35 C59 C42 C43 C70 C86 C7 C8 C70 C86 #DFIX_C90 1.43 0.02 C2 C3 C44 C45 C84 C85 C89 C90 = #C11 C30 C14 C34 C47 C69 C48 C71 C50 C73 C52 C74 C54 C76 C56 C77 = #C58 C79 C65 C66 C85 C67 C69 C68 C87 C88 C71 C72 = #C85 C84 C83 C87 C71 C48 C69 C47 #DFIX_C90 1.40 0.02 C9 C10 C10 C11 C12 C13 C13 C14 C15 C16 C19 C20 C23 C24 = #C28 C29 C29 C30 C32 C33 C33 C34 C45 C46 C46 C47 C48 C49 C49 C50 = #C52 C53 C53 C54 C56 C57 C57 C58 C62 C63 C64 C65 C75 C76 C77 C78 = #C78 C79 C80 C81 C82 C83 C87 C88 C25 C26 C66 C67 C73 C72 #DFIX_C90 1.40 0.02 C6 C1 C17 C38 C18 C41 C44 C68 C67 C85 #DFIX_C90 2.34 0.04 C40 C66 #DFIX_C90 2.34 0.04 c35 c58 c34 c57 c37 c15 c62 c60 C48 C25 C58 C56 #DFIX_C90 2.34 0.02 C52 C54 C74 C76 #DFIX_C90 2.44 0.04 C39 C65 c6 c10 c6 c2 C7 C9 #dfix_c90 2.47 0.04 C73 C88 #dfix_c90 2.48 0.04 c53 c28 c53 c76 c53 c74 c53 c30 C57 C77 C75 C77 C77 C90 #dfix_C90 2.49 0.04 C69 C67 C68 C85 C87 C72 C71 C88 C66 C68 c53 c55 c53 c51 #dfix_c90 2.49 0.04 c8 c10 c1 c7 c1 c9 C49 C73 C73 C75 #dfix_C90 2.45 0.04 C86 C71 C70 C87 C69 C86 C70 C85 C8 C6 #dfix_C90 2.37 0.04 C85 C87 C69 C71 C77 c79 C71 C73 #DFIX_C90 2.37 0.04 C39 C61 C38 C61 C38 C62 C37 C62 C37 C39 #DFIX_C90 2.37 0.04 C19 C42 C19 C41 C18 C42 C18 C20 C41 C20 #DFIX_C90 2.37 0.04 C74 C50 C74 C51 C73 C52 C73 C51 C50 C52 #DFIX_C90 2.37 0.04 C27 C8 C26 C9 C8 C28 C9 C27 C26 C28 #DFIX_C90 2.37 0.04 C14 C35 C14 C36 C34 C15 C35 C15 C36 C34 #DFIX_C90 2.37 0.04 C32 C30 C31 C12 C31 C11 C12 C30 C11 C32 #DFIX_C90 2.37 0.04 C58 C60 C58 C80 C59 C80 C59 C79 C60 C79 #DFIX_C90 2.37 0.04 C55 C77 C55 C76 C56 C54 C56 C76 C77 C54 #dfix_C90 2.33 0.04 C86 C83 C86 C84 C70 C47 C70 C48 #DFIX_C90 2.25 0.04 C38 C40 C41 C17 #DFIX_C90 2.45 0.04 C38 C18 C41 C39 #WGHT 0.198200 3.235400 #FVAR 0.16729 #PART -1 10.375 #RESI 1 C90 #C1 1 0.152691 0.482763 0.816266 10.37500 0.11315 0.12050 = #0.15649 -0.02438 0.03560 0.00526 #C2 1 0.176724 0.404251 0.854093 10.37500 0.11383 0.12193 = #0.12457 -0.02071 0.05292 -0.02607 #C3 1 0.201395 0.416229 0.922704 10.37500 0.13578 0.12348 = #0.12807 0.00463 0.03754 -0.01844 #C4 1 0.207760 0.509905 0.941286 10.37500 0.13254 0.12942 = #0.10266 0.01628 0.07711 -0.00696 #C5 1 0.183214 0.576343 0.896639 10.37500 0.13567 0.12344 = #0.10226 0.00255 0.07591 0.01020 #C6 1 0.149286 0.570607 0.836438 10.37500 0.10982 0.11698 = #0.13922 -0.02491 0.05616 0.00936 #C7 1 0.165054 0.652530 0.803447 10.37500 0.10054 0.09651 = #0.15186 -0.01478 0.02363 0.02779 #C8 1 0.175693 0.664797 0.744916 10.37500 0.08328 0.07110 = #0.14815 0.01572 -0.00086 0.02752 #C9 1 0.156547 0.582769 0.712235 10.37500 0.06931 0.09165 = #0.15993 0.01060 -0.01983 0.01314 #C10 1 0.143736 0.508148 0.745767 10.37500 0.09383 0.11568 = #0.16655 -0.00701 0.00487 -0.01449 #C11 1 0.152097 0.433368 0.712240 10.37500 0.07830 0.12144 = #0.14129 -0.00420 -0.02963 -0.04770 #C12 1 0.168258 0.351481 0.747065 10.37500 0.08757 0.10763 = #0.13036 -0.00762 0.00507 -0.04371 #C13 1 0.187157 0.329145 0.809236 10.37500 0.09098 0.09395 = #0.12165 -0.00215 0.04739 -0.03367 #C14 1 0.225604 0.265041 0.835328 10.37500 0.10512 0.08642 = #0.11334 0.00987 0.01031 -0.04324 #C15 1 0.249911 0.272834 0.902487 10.37500 0.13444 0.08608 = #0.10126 0.03222 0.03106 -0.03208 #C16 1 0.240185 0.348230 0.941633 10.37500 0.13942 0.10590 = #0.10272 0.02670 0.02144 -0.02637 #C17 1 0.285492 0.367741 0.987936 10.37500 0.14665 0.13357 = #0.07292 0.04135 0.02170 -0.00796 #C18 1 0.292409 0.454095 1.011095 10.37500 0.14266 0.14763 = #0.05437 0.01174 0.01033 -0.00534 #C19 1 0.251505 0.519131 0.989300 10.37500 0.14170 0.14462 = #0.10655 0.00642 0.03031 0.00908 #C20 1 0.272800 0.598640 0.982119 10.37500 0.13355 0.13500 = #0.08703 -0.00853 0.01592 0.00758 #C21 1 0.256781 0.677433 0.944327 10.37500 0.12888 0.10984 = #0.09692 -0.01995 0.02488 0.02685 #C22 1 0.210033 0.664074 0.901385 10.37500 0.14064 0.10109 = #0.11719 -0.01320 0.05001 0.03063 #C23 1 0.201506 0.707893 0.841323 10.37500 0.12592 0.07694 = #0.13846 -0.00924 0.03552 0.03474 #C24 1 0.243112 0.753538 0.814689 10.37500 0.10633 0.06188 = #0.11608 0.00967 0.02397 0.03618 #C25 1 0.249880 0.759031 0.745320 10.37500 0.09754 0.06726 = #0.11416 0.00979 -0.00273 0.03342 #C26 1 0.216275 0.708428 0.707523 10.37500 0.10468 0.05437 = #0.11011 0.01451 -0.01542 0.02614 #C27 1 0.216413 0.660300 0.653562 10.37500 0.08916 0.05751 = #0.09873 0.02508 -0.02538 -0.00208 #C28 1 0.181724 0.585686 0.655438 10.37500 0.08045 0.08503 = #0.11321 0.04074 -0.04924 -0.00672 #C29 1 0.200423 0.511416 0.623925 10.37500 0.12357 0.10811 = #0.08250 0.02910 -0.06560 -0.03260 #C30 1 0.176020 0.442557 0.654780 10.37500 0.10178 0.12951 = #0.09498 0.00421 -0.05936 -0.04350 #C31 1 0.207852 0.359117 0.652376 10.37500 0.11618 0.12215 = #0.07883 -0.01440 -0.03291 -0.05500 #C32 1 0.202045 0.303584 0.704814 10.37500 0.09398 0.10080 = #0.09464 -0.01805 -0.02540 -0.05214 #C33 1 0.246621 0.259201 0.721189 10.37500 0.09329 0.09553 = #0.11805 -0.03550 0.00171 -0.04855 #C34 1 0.256263 0.224827 0.790785 10.37500 0.11488 0.07601 = #0.12232 -0.00756 -0.00149 -0.02629 #C35 1 0.304624 0.200518 0.829536 10.37500 0.14208 0.09712 = #0.14024 -0.00353 0.00841 0.00066 #C36 1 0.302184 0.230272 0.899236 10.37500 0.15620 0.09169 = #0.11466 0.03378 -0.00885 -0.00317 #C37 1 0.341134 0.256948 0.939936 10.37500 0.15062 0.11451 = #0.10885 0.05503 -0.01512 -0.00389 #C38 1 0.338055 0.330472 0.984578 10.37500 0.13427 0.12567 = #0.06592 0.05372 0.01552 -0.00428 #C39 1 0.393728 0.367955 0.986085 10.37500 0.14382 0.16000 = #0.07255 0.05521 -0.03635 0.00029 #C40 1 0.395054 0.458930 1.004229 10.37500 0.15057 0.16133 = #0.06008 0.02788 -0.05353 -0.01040 #C41 1 0.345746 0.490179 1.021062 10.37500 0.14658 0.17366 = #0.04791 0.00234 -0.01844 -0.00558 #C42 1 0.327948 0.586322 1.011395 10.37500 0.13003 0.15635 = #0.06035 -0.01181 -0.00034 -0.00895 #C43 1 0.366926 0.635031 0.992024 10.37500 0.12055 0.15775 = #0.08024 -0.02861 -0.01794 -0.02077 #C44 1 0.353278 0.712593 0.954008 10.37500 0.12682 0.11103 = #0.09620 -0.04351 -0.00494 -0.00725 #C45 1 0.299949 0.730784 0.924225 10.37500 0.13781 0.09008 = #0.09927 -0.02537 0.00840 0.00682 #C46 1 0.290305 0.768505 0.858329 10.37500 0.14570 0.06600 = #0.12065 -0.00942 0.00125 0.00793 #C47 1 0.338532 0.791042 0.828130 10.37500 0.10773 0.04792 = #0.13284 -0.01934 -0.00347 0.00853 #C48 1 0.341742 0.777808 0.756740 10.37500 0.10136 0.04503 = #0.11430 -0.00120 -0.00351 0.00230 #C49 1 0.298430 0.756383 0.714792 10.37500 0.10174 0.05110 = #0.10268 0.00292 -0.00426 0.01722 #C50 1 0.308890 0.711428 0.664822 10.37500 0.10762 0.05272 = #0.09132 0.01466 0.01863 -0.00224 #C51 1 0.263067 0.661174 0.631013 10.37500 0.11807 0.07328 = #0.08922 0.02275 -0.01353 -0.02192 #C52 1 0.282821 0.588580 0.606689 10.37500 0.14189 0.10713 = #0.07622 0.04629 -0.00890 -0.01864 #C53 1 0.249909 0.513334 0.599841 10.37500 0.14769 0.12142 = #0.04723 0.02746 -0.01570 -0.04017 #C54 1 0.281995 0.442452 0.601514 10.37500 0.14807 0.15860 = #0.04817 0.00116 0.00932 -0.03512 #C55 1 0.255594 0.366409 0.623059 10.37500 0.13258 0.13449 = #0.04500 -0.02584 0.00417 -0.06378 #C56 1 0.305629 0.320448 0.645484 10.37500 0.11693 0.14498 = #0.09400 -0.05376 0.04021 -0.04099 #C57 1 0.297518 0.264605 0.695745 10.37500 0.12340 0.11778 = #0.11405 -0.03591 0.02391 -0.03704 #C58 1 0.345874 0.246466 0.727103 10.37500 0.13528 0.12462 = #0.14401 -0.03297 0.03560 -0.00255 #C59 1 0.343633 0.225758 0.795686 10.37500 0.15734 0.12643 = #0.14496 -0.00888 0.02082 0.01096 #C60 1 0.394677 0.242695 0.835997 10.37500 0.15327 0.12944 = #0.14837 0.01340 0.01371 0.03797 #C61 1 0.385561 0.260481 0.899778 10.37500 0.16142 0.12303 = #0.11299 0.03319 -0.01544 0.04103 #C62 1 0.421197 0.325559 0.935526 10.37500 0.11466 0.13499 = #0.09066 0.04651 -0.03351 0.02133 #C63 1 0.454230 0.389215 0.908089 10.37500 0.09762 0.13434 = #0.12386 0.04212 -0.01601 0.02986 #C64 1 0.461744 0.478015 0.925258 10.37500 0.08226 0.14391 = #0.12816 0.02183 -0.04622 -0.00234 #C65 1 0.435434 0.518243 0.973279 10.37500 0.11702 0.16573 = #0.08964 0.00814 -0.07329 -0.00714 #C66 1 0.422373 0.603799 0.975711 10.37500 0.09681 0.14499 = #0.08651 -0.01530 -0.05520 -0.02846 #C67 1 0.436120 0.665756 0.932640 10.37500 0.08315 0.11031 = #0.09610 -0.02211 -0.02506 -0.02923 #C68 1 0.399261 0.732571 0.917470 10.37500 0.09396 0.08498 = #0.10961 -0.03193 -0.02670 -0.03849 #C69 1 0.390318 0.770133 0.859612 10.37500 0.09325 0.06183 = #0.11787 -0.03223 -0.00530 -0.03023 #C70 1 0.420482 0.733570 0.812985 10.37500 0.05659 0.07218 = #0.11578 -0.02296 0.00517 -0.02316 #C71 1 0.391726 0.735772 0.749868 10.37500 0.06854 0.06875 = #0.11309 -0.00115 0.01333 -0.01888 #C72 1 0.394165 0.672851 0.700188 10.37500 0.07725 0.06837 = #0.08001 0.01755 0.02440 -0.01416 #C73 1 0.354318 0.660253 0.655815 10.37500 0.09464 0.07925 = #0.09086 0.03764 0.02292 -0.00879 #C74 1 0.336841 0.588625 0.623928 10.37500 0.11778 0.10539 = #0.07731 0.03893 0.02380 -0.02059 #C75 1 0.366167 0.517184 0.637916 10.37500 0.10579 0.13751 = #0.08338 0.00517 0.04494 -0.01844 #C76 1 0.334983 0.443746 0.620149 10.37500 0.12591 0.16060 = #0.06932 -0.01847 0.04823 -0.04356 #C77 1 0.354854 0.368602 0.653794 10.37500 0.13246 0.14134 = #0.10585 -0.03241 0.05258 -0.02179 #C78 1 0.397643 0.363582 0.700692 10.37500 0.12779 0.13510 = #0.13668 -0.03928 0.06830 0.00044 #C79 1 0.398481 0.290038 0.736099 10.37500 0.13453 0.13168 = #0.14862 -0.03133 0.05437 0.01617 #C80 1 0.426978 0.298179 0.803051 10.37500 0.11798 0.13412 = #0.15621 0.01244 0.04010 0.05138 #C81 1 0.454478 0.366577 0.837661 10.37500 0.09263 0.12603 = #0.12849 0.02323 0.03320 0.05341 #C82 1 0.454170 0.434652 0.783795 10.37500 0.05470 0.11375 = #0.12162 -0.00024 0.02781 0.03083 #C83 1 0.471178 0.515160 0.806423 10.37500 0.04639 0.07953 = #0.13960 0.00636 0.02740 0.00097 #C84 1 0.475703 0.538651 0.875608 10.37500 0.04121 0.10277 = #0.14037 0.02699 -0.01295 -0.00489 #C85 1 0.464280 0.630860 0.881673 10.37500 0.04678 0.10450 = #0.10864 -0.00099 -0.00822 -0.01830 #C86 1 0.454676 0.667840 0.818733 10.37500 0.04936 0.06931 = #0.08577 -0.00621 0.01982 -0.00622 #C87 1 0.457564 0.599758 0.772428 10.37500 0.05198 0.08492 = #0.09325 -0.01536 0.03554 -0.03130 #C88 1 0.426499 0.596657 0.715665 10.37500 0.05389 0.09894 = #0.07953 0.01975 0.02555 0.00625 #C89 1 0.409735 0.510955 0.685170 10.37500 0.06272 0.10491 = #0.07397 -0.00722 0.03586 -0.00696 #C90 1 0.429890 0.443082 0.724220 10.37500 0.09944 0.12479 = #0.11046 -0.02552 0.05483 0.01786 #resi 2 C90 #AFIX 6 #PART -2 10.125 #C1 1 0.410470 0.710668 0.824301 10.12500 0.09727 #C2 1 0.442489 0.632398 0.813960 10.12500 0.11845 #C3 1 0.440109 0.590589 0.750161 10.12500 0.13702 #C4 1 0.402158 0.630419 0.699921 10.12500 0.11879 #C5 1 0.373150 0.707500 0.722071 10.12500 0.08672 #C6 1 0.376750 0.759259 0.780321 10.12500 0.07822 #C7 1 0.321490 0.788429 0.782091 10.12500 0.07637 #C8 1 0.293420 0.782510 0.831512 10.12500 0.10369 #C9 1 0.338560 0.773749 0.883161 10.12500 0.08393 #C10 1 0.391200 0.743258 0.887251 10.12500 0.09021 #C11 1 0.405569 0.694237 0.944012 10.12500 0.10486 #C12 1 0.445479 0.626577 0.932651 10.12500 0.12202 #C13 1 0.457429 0.585607 0.876420 10.12500 0.13022 #C14 1 0.473098 0.496587 0.869710 10.12500 0.13553 #C15 1 0.475288 0.453017 0.804869 10.12500 0.14904 #C16 1 0.458849 0.500868 0.747340 10.12500 0.15568 #C17 1 0.435217 0.438589 0.695669 10.12500 0.15650 #C18 1 0.398098 0.473349 0.648260 10.12500 0.13174 #C19 1 0.381958 0.566370 0.654360 10.12500 0.08266 #C20 1 0.333188 0.583690 0.625361 10.12500 0.06250 #C21 1 0.297649 0.656691 0.642921 10.12500 0.07287 #C22 1 0.319359 0.723461 0.688181 10.12500 0.07877 #C23 1 0.284050 0.763561 0.730762 10.12500 0.09463 #C24 1 0.234680 0.734612 0.735542 10.12500 0.10118 #C25 1 0.208130 0.732001 0.797072 10.12500 0.12035 #C26 1 0.241970 0.758001 0.851362 10.12500 0.11446 #C27 1 0.259080 0.748739 0.919512 10.12500 0.11500 #C28 1 0.316540 0.748039 0.940631 10.12500 0.10662 #C29 1 0.322990 0.685608 0.990681 10.12500 0.10673 #C30 1 0.376100 0.662987 0.991111 10.12500 0.11838 #C31 1 0.392220 0.574907 1.011001 10.12500 0.13114 #C32 1 0.436069 0.557487 0.979080 10.12500 0.12258 #C33 1 0.439788 0.472106 0.968760 10.12500 0.12669 #C34 1 0.464598 0.439296 0.917511 10.12500 0.12516 #C35 1 0.455218 0.355277 0.885749 10.12500 0.13665 #C36 1 0.466238 0.361707 0.817889 10.12500 0.14883 #C37 1 0.439348 0.318869 0.769019 10.12500 0.15720 #C38 1 0.421617 0.349959 0.706889 10.12500 0.15423 #C39 1 0.373017 0.293040 0.689829 10.12500 0.15256 #C40 1 0.336117 0.332460 0.646340 10.12500 0.14805 #C41 1 0.353537 0.418860 0.625170 10.12500 0.11968 #C42 1 0.315628 0.494922 0.604310 10.12500 0.06261 #C43 1 0.264708 0.467231 0.602031 10.12500 0.09433 #C44 1 0.228188 0.539013 0.614591 10.12500 0.08437 #C45 1 0.242169 0.625792 0.638271 10.12500 0.07937 #C46 1 0.212769 0.670272 0.685562 10.12500 0.07725 #C47 1 0.168869 0.621893 0.699602 10.12500 0.08969 #C48 1 0.156139 0.627822 0.767222 10.12500 0.11499 #C49 1 0.176029 0.662262 0.831702 10.12500 0.12987 #C50 1 0.185319 0.637562 0.901722 10.12500 0.13359 #C51 1 0.228899 0.684451 0.942442 10.12500 0.12925 #C52 1 0.241280 0.614180 0.984691 10.12500 0.12566 #C53 1 0.291070 0.614139 1.009971 10.12500 0.12672 #C54 1 0.307599 0.529258 1.025141 10.12500 0.14092 #C55 1 0.359249 0.511198 1.028771 10.12500 0.13425 #C56 1 0.364949 0.418728 1.012500 10.12500 0.12677 #C57 1 0.408148 0.399917 0.982630 10.12500 0.13523 #C58 1 0.392747 0.319907 0.955820 10.12500 0.13684 #C59 1 0.424177 0.291238 0.905509 10.12500 0.13815 #C60 1 0.390027 0.247558 0.857199 10.12500 0.15591 #C61 1 0.400537 0.257748 0.797789 10.12500 0.15344 #C62 1 0.362367 0.241210 0.745109 10.12500 0.15722 #C63 1 0.306687 0.230961 0.754570 10.12500 0.14488 #C64 1 0.267556 0.266031 0.707370 10.12500 0.14261 #C65 1 0.277087 0.317531 0.651860 10.12500 0.14245 #C66 1 0.247547 0.383592 0.620360 10.12500 0.11430 #C67 1 0.197487 0.401942 0.641971 10.12500 0.12110 #C68 1 0.182998 0.492243 0.635721 10.12500 0.10084 #C69 1 0.155508 0.534153 0.675981 10.12500 0.09059 #C70 1 0.140499 0.483623 0.727971 10.12500 0.11626 #C71 1 0.136679 0.541843 0.783162 10.12500 0.12469 #C72 1 0.150109 0.512382 0.847222 10.12500 0.14300 #C73 1 0.176079 0.547262 0.913272 10.12500 0.14594 #C74 1 0.214978 0.532060 0.964241 10.12500 0.13980 #C75 1 0.237008 0.447020 0.966081 10.12500 0.14858 #C76 1 0.281979 0.453119 0.997201 10.12500 0.14269 #C77 1 0.314429 0.382159 0.992980 10.12500 0.14315 #C78 1 0.297697 0.321829 0.948310 10.12500 0.15573 #C79 1 0.343157 0.281418 0.933460 10.12500 0.15498 #C80 1 0.338827 0.237159 0.868990 10.12500 0.15419 #C81 1 0.296307 0.231230 0.822220 10.12500 0.15545 #C82 1 0.250347 0.277261 0.846960 10.12500 0.15965 #C83 1 0.209297 0.295651 0.799491 10.12500 0.15092 #C84 1 0.216187 0.289792 0.730011 10.12500 0.14682 #C85 1 0.181897 0.353883 0.695730 10.12500 0.12879 #C86 1 0.151848 0.398043 0.741381 10.12500 0.12315 #C87 1 0.168658 0.364382 0.804810 10.12500 0.14804 #C88 1 0.169278 0.418762 0.858631 10.12500 0.15182 #C89 1 0.211038 0.396901 0.913781 10.12500 0.15665 #C90 1 0.247007 0.324790 0.904140 10.12500 0.15666 #PART 0 #AFIX 0 #RESI 0 #NI1 4 0.481233 0.500000 0.579399 10.50000 0.02755 0.03298 = #0.03063 0.00000 -0.00416 0.00000 #N1 3 0.537633 0.500000 0.650229 10.50000 0.03085 0.03721 = #0.03271 0.00000 -0.00585 0.00000 #N2 3 0.480340 0.371236 0.580466 11.00000 0.03216 0.03547 = #0.03480 0.00187 -0.00451 -0.00117 #N3 3 0.423378 0.500000 0.510206 10.50000 0.02791 0.03584 = #0.03417 0.00000 -0.00378 0.00000 #C91 1 0.561542 0.428585 0.681250 11.00000 0.03401 0.04110 = #0.03383 0.00286 -0.00625 0.00032 #C92 1 0.600138 0.455458 0.733153 11.00000 0.03572 0.04918 = #0.03545 0.00218 -0.00912 0.00011 #C93 1 0.550251 0.342045 0.666717 11.00000 0.03870 0.03995 = #0.03739 0.00436 -0.00712 0.00073 #AFIX 43 #H93 2 0.570257 0.297997 0.690331 11.00000 -1.20000 #AFIX 0 #C94 1 0.511508 0.315641 0.619778 11.00000 0.03619 0.03601 = #0.03768 0.00412 -0.00442 0.00028 #C95 1 0.498581 0.224653 0.606496 11.00000 0.04294 0.03467 = #0.04596 0.00515 -0.00450 -0.00149 #C96 1 0.458485 0.224695 0.558106 11.00000 0.04030 0.03463 = #0.04728 0.00285 -0.00376 -0.00351 #C97 1 0.447846 0.315752 0.542569 11.00000 0.03300 0.03490 = #0.03866 0.00040 -0.00386 -0.00269 #C98 1 0.409314 0.342451 0.495580 11.00000 0.03296 0.03804 = #0.03935 -0.00148 -0.00528 -0.00321 #AFIX 43 #H98 2 0.389685 0.298413 0.471478 11.00000 -1.20000 #AFIX 0 #C99 1 0.397548 0.428586 0.481456 11.00000 0.02839 0.03979 = #0.03502 -0.00072 -0.00461 -0.00167 #C100 1 0.354907 0.455321 0.434729 11.00000 0.02927 0.04441 = #0.03675 -0.00166 -0.00658 -0.00122 #C101 1 0.631037 0.394061 0.778516 11.00000 0.04441 0.05482 = #0.04138 0.00533 -0.01306 0.00326 #AFIX 23 #H10B 2 0.661926 0.425601 0.799790 11.00000 -1.20000 #H10C 2 0.644217 0.344826 0.753384 11.00000 -1.20000 #AFIX 0 #C102 1 0.598347 0.356859 0.830757 11.00000 0.06824 0.06910 = #0.04083 0.01213 -0.00499 0.00668 #AFIX 137 #H10D 2 0.620511 0.318394 0.859785 11.00000 -1.50000 #H10E 2 0.568624 0.323155 0.810073 11.00000 -1.50000 #H10F 2 0.585066 0.405310 0.855716 11.00000 -1.50000 #AFIX 0 #C103 1 0.524666 0.147944 0.641912 11.00000 0.05673 0.03889 = #0.05767 0.00936 -0.00742 0.00153 #AFIX 23 #H10G 2 0.563185 0.157846 0.647394 11.00000 -1.20000 #H10H 2 0.517981 0.094232 0.615500 11.00000 -1.20000 #AFIX 0 #C104 1 0.504890 0.133480 0.708594 11.00000 0.08289 0.06115 = #0.06973 0.02834 0.00427 0.00156 #AFIX 137 #H10I 2 0.523536 0.083589 0.730018 11.00000 -1.50000 #H10J 2 0.467015 0.121207 0.703365 11.00000 -1.50000 #H10K 2 0.511476 0.186397 0.735030 11.00000 -1.50000 #AFIX 0 #C105 1 0.428770 0.148614 0.526653 11.00000 0.04860 0.03767 = #0.06213 -0.00099 -0.00692 -0.00591 #AFIX 23 #H10L 2 0.449508 0.094269 0.535599 11.00000 -1.20000 #H10M 2 0.424796 0.157672 0.479183 11.00000 -1.20000 #AFIX 0 #C106 1 0.374378 0.136471 0.550170 11.00000 0.06038 0.05675 = #0.08198 0.00403 0.00302 -0.02255 #AFIX 137 #H10N 2 0.358233 0.082806 0.531247 11.00000 -1.50000 #H10O 2 0.352192 0.187088 0.536878 11.00000 -1.50000 #H10P 2 0.377763 0.131720 0.597494 11.00000 -1.50000 #AFIX 0 #C107 1 0.316741 0.394333 0.398728 11.00000 0.03497 0.05373 = #0.04255 -0.00276 -0.00929 -0.00660 #AFIX 23 #H10Q 2 0.335818 0.342051 0.384838 11.00000 -1.20000 #H10R 2 0.300429 0.424130 0.359394 11.00000 -1.20000 #AFIX 0 #C108 1 0.273302 0.364842 0.440607 11.00000 0.04065 0.07262 = #0.05618 -0.00450 -0.00341 -0.01791 #AFIX 137 #H10S 2 0.247070 0.329903 0.414231 11.00000 -1.50000 #H10T 2 0.256293 0.416633 0.457417 11.00000 -1.50000 #H10U 2 0.288881 0.329209 0.476843 11.00000 -1.50000 #AFIX 0 #PART -1 #C109 1 0.043939 0.552363 0.923043 10.50000 0.08050 0.07853 = #0.05886 0.01238 0.00293 -0.00278 #C110 1 0.070284 0.515048 0.977436 10.50000 0.08185 0.06439 = #0.06863 0.00744 -0.00313 0.00049 #AFIX 43 #H110 2 0.087017 0.551975 1.010107 10.50000 -1.20000 #AFIX 0 #C111 1 0.072852 0.422633 0.985484 10.50000 0.10886 0.06983 = #0.08188 0.01520 0.00753 0.00200 #AFIX 43 #H111 2 0.092239 0.398056 1.022519 10.50000 -1.20000 #AFIX 0 #C112 1 0.047759 0.369719 0.940537 10.50000 0.12276 0.06682 = #0.09188 -0.00041 0.02633 -0.01932 #AFIX 43 #H112 2 0.048388 0.307902 0.946828 10.50000 -1.20000 #AFIX 0 #C113 1 0.020533 0.405503 0.884142 10.50000 0.12333 0.11207 = #0.06384 0.00022 0.00962 -0.04741 #AFIX 43 #H113 2 0.004137 0.368339 0.851392 10.50000 -1.20000 #AFIX 0 #C114 1 0.018126 0.501430 0.877245 10.50000 0.07635 0.12749 = #0.06563 -0.04135 -0.00587 0.00798 #AFIX 43 #H114 2 -0.001427 0.527372 0.840870 10.50000 -1.20000 #AFIX 0 #C115 1 0.042588 0.653058 0.918211 10.50000 0.10491 0.08650 = #0.11156 0.03886 0.02211 0.01939 #AFIX 137 #H11A 2 0.010996 0.675254 0.936201 10.50000 -1.50000 #H11B 2 0.041914 0.670623 0.872694 10.50000 -1.50000 #H11C 2 0.073991 0.677527 0.942657 10.50000 -1.50000 #AFIX 6 #PART -2 10.30 #C116 1 0.323869 0.010305 0.750932 10.30000 0.05306 0.03826 = #0.05006 0.00357 -0.00252 0.00012 #C117 1 0.371144 -0.001929 0.788855 10.30000 0.04168 0.07158 = #0.05549 0.01882 -0.00094 -0.00541 #H117 2 0.402762 -0.010844 0.768981 10.30000 -1.20000 #C118 1 0.372113 -0.001115 0.855162 10.30000 0.06325 0.11569 = #0.05589 0.03435 -0.01907 -0.03062 #H118 2 0.404595 0.003820 0.881384 10.30000 -1.20000 #C119 1 0.323817 -0.007740 0.884214 10.30000 0.06383 0.12099 = #0.05407 0.00102 -0.00055 0.04435 #H119 2 0.324178 -0.020581 0.929070 10.30000 -1.20000 #C120 1 0.276758 0.004439 0.847290 10.30000 0.03904 0.06515 = #0.10854 -0.00789 0.00559 -0.00770 #H120 2 0.245286 0.013322 0.867498 10.30000 -1.20000 #C121 1 0.275526 0.003691 0.781173 10.30000 0.05224 0.08150 = #0.05844 0.01103 0.00658 -0.01515 #H121 2 0.242866 -0.001176 0.755320 10.30000 -1.20000 #C122 1 0.321580 -0.010528 0.678996 10.30000 0.05911 0.06068 = #0.05034 -0.00335 0.00200 0.00895 #H12A 2 0.338491 -0.067373 0.672950 10.30000 -1.50000 #H12B 2 0.340054 0.035389 0.656985 10.30000 -1.50000 #H12C 2 0.284749 -0.013048 0.660719 10.30000 -1.50000 #AFIX 6 #PART -3 10.20 #C123 1 0.307903 0.008538 0.812425 10.20000 0.06264 #C124 1 0.281933 0.002663 0.750563 10.20000 0.07154 #H124 2 0.244165 0.004281 0.744687 10.20000 -1.20000 #C125 1 0.310635 -0.005540 0.697216 10.20000 0.06224 #H125 2 0.292694 -0.009591 0.654485 10.20000 -1.20000 #C126 1 0.365292 -0.007881 0.705730 10.20000 0.06061 #H126 2 0.385128 -0.013550 0.668877 10.20000 -1.20000 #C127 1 0.391260 -0.002008 0.767593 10.20000 0.05963 #H127 2 0.429028 -0.003626 0.773469 10.20000 -1.20000 #C128 1 0.362567 0.006194 0.820940 10.20000 0.05550 #H128 2 0.380501 0.010247 0.863670 10.20000 -1.20000 #C129 1 0.279649 0.019131 0.870964 10.20000 0.17220 #H12I 2 0.304650 0.021812 0.908541 10.20000 -1.50000 #H12J 2 0.259441 0.072410 0.867627 10.20000 -1.50000 #H12K 2 0.256519 -0.029956 0.874717 10.20000 -1.50000 #HKLF 4 #REM bqm58 in C2/m C1(30)-C90.Ni(OEP).2toluene Hua's C90(III) #REM R1 = 0.0812 for 15855 Fo > 4sig(Fo) and 0.0938 for all 19543 data #REM 1225 parameters refined using 1415 restraints #END #WGHT 0.1969 3.2704 #REM Highest difference peak 1.016, deepest hole -0.601, 1-sigma level 0.083 #Q1 1 0.4402 0.6311 0.7500 11.00000 0.05 1.02 #Q2 1 0.3511 0.0000 0.7344 10.50000 0.05 0.96 #Q3 1 0.3010 0.5000 0.6016 10.50000 0.05 0.92 #Q4 1 0.2972 0.0000 0.7132 10.50000 0.05 0.84 #Q5 1 0.3295 0.0000 0.8414 10.50000 0.05 0.79 #Q6 1 0.4762 0.5000 0.8423 10.50000 0.05 0.77 #Q7 1 0.3822 0.5987 0.6584 11.00000 0.05 0.69 #Q8 1 0.2259 0.4118 0.6175 11.00000 0.05 0.69 #Q9 1 0.2560 0.0000 0.7496 10.50000 0.05 0.67 #Q10 1 0.2044 0.2877 0.7698 11.00000 0.05 0.62 #Q11 1 0.4223 0.0000 0.8261 10.50000 0.05 0.61 #Q12 1 0.1809 0.6512 0.8713 11.00000 0.05 0.61 #Q13 1 0.2959 0.6389 0.6255 11.00000 0.05 0.60 #Q14 1 0.4469 0.3151 0.8639 11.00000 0.05 0.58 #Q15 1 0.3071 0.7923 0.7836 11.00000 0.05 0.58 #Q16 1 0.3540 0.7724 0.8940 11.00000 0.05 0.55 #Q17 1 0.1443 0.4141 0.7706 11.00000 0.05 0.53 #Q18 1 0.3357 0.7236 0.6828 11.00000 0.05 0.52 #Q19 1 0.3167 0.7031 0.9638 11.00000 0.05 0.51 #Q20 1 0.4495 0.5647 0.9566 11.00000 0.05 0.48 #; # Attachment '- IsomerII_with_res.cif' data_bqm31 _database_code_depnum_ccdc_archive 'CCDC 785701' #TrackingRef '- IsomerII_with_res.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common C1(32)-C90.NiOEP.2toluene _chemical_melting_point ? _chemical_formula_moiety ;C90, C36 H44 N4 Ni, C7 H8, 0.8(C7 H8), 0.2(C7 H8) ; _chemical_formula_sum 'C140 H60 N4 Ni' _chemical_formula_weight 1856.63 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.1906 1.3024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 25.2727(8) _cell_length_b 15.3277(5) _cell_length_c 20.9562(7) _cell_angle_alpha 90.00 _cell_angle_beta 95.162(2) _cell_angle_gamma 90.00 _cell_volume 8084.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9840 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 34.8 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.525 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3824 _exptl_absorpt_coefficient_mu 0.387 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.839 _exptl_absorpt_correction_T_max 0.985 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.77490 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Advanced Light Source, beamline 11.3.1' _diffrn_radiation_monochromator silicon(111) _diffrn_measurement_device_type 'Bruker SMART Apex II' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 58139 _diffrn_reflns_av_R_equivalents 0.0482 _diffrn_reflns_av_sigmaI/netI 0.0353 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 34.88 _reflns_number_total 14002 _reflns_number_gt 11220 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Apex2 (Bruker, 2009)' _computing_cell_refinement 'SAINT (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL, XP (Sheldrick, 2008)' _computing_publication_material 'SHELXL97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The assignment of the space group is unambiguous, although it does lead to significant disorder, especially with respect to the crystallo- graphic mirror plane. All other possible space groups were considered, and none allowed for an improved model. The other possiblities were P-1 (or C-1), C2, Cm. We also checked for a superlattice, which does sometimes occur, but the synchrotron data are of such high quality that this can be ruled out. In addition, the disorder does not show any instances of 50:50 disorder. The disorder is as follows. The C90 fullerene cage is disordered with respect to a crystallographic mirror plane and was refined with PART -1 and occupancies of 0.39 for all 90 carbon atoms of residue 1 and 0.11 for all 90 carbon atoms of residue 2. These occupanicies were initially refined and subsequently fixed. Residue 1 carbon atoms were assigned anisotropic thermal parameters while those of residue 2 were kept isotropic. The fullerene cage of residue 2 was derived from that of the major form, residue 1, and inserted and refined as a rigid group. The reported position of residue 2 gave the best refinement after a large number of trials. Same distance restraints (SADI) were applied to the C-C bonds that are equivalent by type and position of the C-C bonds: these ranged from 1.38 to 1.46 \%A. In addition, some 1,3 C-C bond distances were restrained with values ranging from 2.25 to 2.49 \%A. SIMU 0.01 was used for all the atoms C1 > C90 in Residue 1. There are two toluene sites; one (C109 - C115) is disordered with respect to a crystallographic mirror plane but is well-behaved. The other is also disordered with respect to a crystallographic mirror plane but in addition, has two orientations with occupancies fixed at 0.40 and 0.10, respectively. These two toluenes, C116 - C122 and C123 -C129, were refined with idealized geometries as rigid groups with isotropic thermal parameters. While it is possible that the toluene disorder is correlated with the fullerene cage disorder, there is no apparent structural reason why this should be so, and therefore the occupancies were independently assigned. The .res file for the refinement is appended for clarity. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1386P)^2^+11.8117P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14002 _refine_ls_number_parameters 1204 _refine_ls_number_restraints 1293 _refine_ls_R_factor_all 0.0935 _refine_ls_R_factor_gt 0.0777 _refine_ls_wR_factor_ref 0.2416 _refine_ls_wR_factor_gt 0.2222 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.143 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1_1 C 0.1574(3) 0.4863(7) 0.8219(4) 0.068(3) Uani 0.39 1 d PDU A -1 C2_1 C 0.1768(4) 0.4073(7) 0.8540(5) 0.058(2) Uani 0.39 1 d PDU A -1 C3_1 C 0.2045(4) 0.4127(8) 0.9153(5) 0.059(2) Uani 0.39 1 d PDU A -1 C4_1 C 0.2112(3) 0.4939(11) 0.9462(4) 0.071(2) Uani 0.39 1 d PDU A -1 C5_1 C 0.1877(6) 0.5699(9) 0.9141(8) 0.087(3) Uani 0.39 1 d PDU A -1 C6_1 C 0.1618(6) 0.5667(8) 0.8491(7) 0.082(3) Uani 0.39 1 d PDU A -1 C7_1 C 0.1710(7) 0.6501(10) 0.8139(9) 0.093(3) Uani 0.39 1 d PDU A -1 C8_1 C 0.1760(10) 0.6605(17) 0.7491(10) 0.083(4) Uani 0.39 1 d PDU A -1 C9_1 C 0.1566(10) 0.5765(14) 0.7233(11) 0.072(3) Uani 0.39 1 d PDU A -1 C10_1 C 0.1491(3) 0.4936(14) 0.7500(4) 0.062(2) Uani 0.39 1 d PDU A -1 C11_1 C 0.1581(7) 0.4191(11) 0.7129(8) 0.051(2) Uani 0.39 1 d PDU A -1 C12_1 C 0.1708(6) 0.3426(12) 0.7514(7) 0.055(2) Uani 0.39 1 d PDU A -1 C13_1 C 0.1851(4) 0.3306(8) 0.8140(6) 0.058(2) Uani 0.39 1 d PDU A -1 C14_1 C 0.2201(4) 0.2652(6) 0.8366(5) 0.0566(19) Uani 0.39 1 d PDU A -1 C15_1 C 0.2466(3) 0.2730(5) 0.9012(4) 0.0587(19) Uani 0.39 1 d PDU A -1 C16_1 C 0.2401(5) 0.3455(7) 0.9404(5) 0.063(2) Uani 0.39 1 d PDU A -1 C17_1 C 0.2884(5) 0.3613(9) 0.9850(4) 0.080(2) Uani 0.39 1 d PDU A -1 C18_1 C 0.2964(5) 0.4474(8) 1.0104(4) 0.083(2) Uani 0.39 1 d PDU A -1 C19_1 C 0.2579(4) 0.5111(10) 0.9921(4) 0.080(3) Uani 0.39 1 d PDU A -1 C20_1 C 0.2747(4) 0.5958(9) 0.9947(6) 0.079(3) Uani 0.39 1 d PDU A -1 C21_1 C 0.2553(6) 0.6699(10) 0.9546(8) 0.096(3) Uani 0.39 1 d PDU A -1 C22_1 C 0.2107(6) 0.6565(9) 0.9147(8) 0.104(3) Uani 0.39 1 d PDU A -1 C23_1 C 0.2060(6) 0.7062(9) 0.8555(8) 0.092(3) Uani 0.39 1 d PDU A -1 C24_1 C 0.2443(6) 0.7524(10) 0.8255(8) 0.090(3) Uani 0.39 1 d PDU A -1 C25_1 C 0.2445(6) 0.7524(9) 0.7562(8) 0.091(3) Uani 0.39 1 d PDU A -1 C26_1 C 0.2162(7) 0.7067(12) 0.7081(9) 0.089(4) Uani 0.39 1 d PDU A -1 C27_1 C 0.2136(8) 0.6509(15) 0.6525(10) 0.077(4) Uani 0.39 1 d PDU A -1 C28_1 C 0.1782(11) 0.5787(17) 0.6618(12) 0.069(4) Uani 0.39 1 d PDU A -1 C29_1 C 0.1950(3) 0.5044(18) 0.6298(3) 0.0564(19) Uani 0.39 1 d PDU A -1 C30_1 C 0.1814(8) 0.4221(13) 0.6543(9) 0.048(2) Uani 0.39 1 d PDU A -1 C31_1 C 0.2104(5) 0.3416(9) 0.6558(7) 0.052(2) Uani 0.39 1 d PDU A -1 C32_1 C 0.2041(3) 0.2928(6) 0.7126(6) 0.052(2) Uani 0.39 1 d PDU A -1 C33_1 C 0.2495(3) 0.2395(6) 0.7278(5) 0.0528(19) Uani 0.39 1 d PDU A -1 C34_1 C 0.2517(3) 0.2199(5) 0.7946(5) 0.0494(16) Uani 0.39 1 d PDU A -1 C35_1 C 0.2985(3) 0.1949(6) 0.8340(5) 0.0550(16) Uani 0.39 1 d PDU A -1 C36_1 C 0.2971(4) 0.2271(7) 0.8999(5) 0.0582(19) Uani 0.39 1 d PDU A -1 C37_1 C 0.3416(4) 0.2522(8) 0.9366(4) 0.067(2) Uani 0.39 1 d PDU A -1 C38_1 C 0.3431(5) 0.3247(10) 0.9861(4) 0.085(3) Uani 0.39 1 d PDU A -1 C39_1 C 0.4014(5) 0.3584(8) 0.9835(4) 0.083(2) Uani 0.39 1 d PDU A -1 C40_1 C 0.4041(5) 0.4428(9) 1.0020(5) 0.095(3) Uani 0.39 1 d PDU A -1 C41_1 C 0.3532(4) 0.4757(8) 1.0222(3) 0.087(3) Uani 0.39 1 d PDU A -1 C42_1 C 0.3695(4) 0.5671(10) 1.0100(5) 0.094(3) Uani 0.39 1 d PDU A -1 C43_1 C 0.3289(5) 0.6201(9) 1.0012(6) 0.096(3) Uani 0.39 1 d PDU A -1 C44_1 C 0.3428(6) 0.6985(9) 0.9632(8) 0.097(3) Uani 0.39 1 d PDU A -1 C45_1 C 0.2946(5) 0.7273(8) 0.9291(7) 0.096(3) Uani 0.39 1 d PDU A -1 C46_1 C 0.2923(5) 0.7686(8) 0.8669(8) 0.092(3) Uani 0.39 1 d PDU A -1 C47_1 C 0.3395(5) 0.7780(8) 0.8405(7) 0.097(3) Uani 0.39 1 d PDU A -1 C48_1 C 0.3408(5) 0.7692(8) 0.7720(7) 0.095(3) Uani 0.39 1 d PDU A -1 C49_1 C 0.2951(6) 0.7556(9) 0.7272(8) 0.089(3) Uani 0.39 1 d PDU A -1 C50_1 C 0.3023(6) 0.7146(8) 0.6696(7) 0.078(3) Uani 0.39 1 d PDU A -1 C51_1 C 0.2620(7) 0.6607(9) 0.6325(8) 0.074(3) Uani 0.39 1 d PDU A -1 C52_1 C 0.2780(6) 0.5855(8) 0.6052(8) 0.064(3) Uani 0.39 1 d PDU A -1 C53_1 C 0.2466(3) 0.5097(11) 0.6014(3) 0.058(2) Uani 0.39 1 d PDU A -1 C54_1 C 0.2766(6) 0.4373(10) 0.6018(7) 0.066(3) Uani 0.39 1 d PDU A -1 C55_1 C 0.2554(5) 0.3560(10) 0.6240(6) 0.064(3) Uani 0.39 1 d PDU A -1 C56_1 C 0.3037(4) 0.3039(9) 0.6492(4) 0.060(2) Uani 0.39 1 d PDU A -1 C57_1 C 0.3001(3) 0.2435(6) 0.7006(4) 0.0468(17) Uani 0.39 1 d PDU A -1 C58_1 C 0.3471(3) 0.2250(5) 0.7410(4) 0.0455(15) Uani 0.39 1 d PDU A -1 C59_1 C 0.3465(3) 0.1978(5) 0.8063(4) 0.0482(15) Uani 0.39 1 d PDU A -1 C60_1 C 0.3927(3) 0.2317(6) 0.8441(4) 0.0452(15) Uani 0.39 1 d PDU A -1 C61_1 C 0.3920(3) 0.2561(7) 0.9057(4) 0.0500(16) Uani 0.39 1 d PDU A -1 C62_1 C 0.4272(3) 0.3202(6) 0.9302(4) 0.0515(17) Uani 0.39 1 d PDU A -1 C63_1 C 0.4552(6) 0.3715(9) 0.8903(5) 0.052(2) Uani 0.39 1 d PDU A -1 C64_1 C 0.4647(3) 0.4564(6) 0.9144(4) 0.0549(17) Uani 0.39 1 d PDU A -1 C65_1 C 0.4412(3) 0.4856(10) 0.9700(4) 0.084(3) Uani 0.39 1 d PDU A -1 C66_1 C 0.4238(4) 0.5771(10) 0.9791(5) 0.089(3) Uani 0.39 1 d PDU A -1 C67_1 C 0.4309(5) 0.6356(10) 0.9361(7) 0.102(3) Uani 0.39 1 d PDU A -1 C68_1 C 0.3911(6) 0.7047(9) 0.9296(8) 0.109(3) Uani 0.39 1 d PDU A -1 C69_1 C 0.3889(5) 0.7489(9) 0.8717(7) 0.096(3) Uani 0.39 1 d PDU A -1 C70_1 C 0.4178(6) 0.7225(10) 0.8166(7) 0.090(3) Uani 0.39 1 d PDU A -1 C71_1 C 0.3896(6) 0.7290(9) 0.7551(7) 0.084(3) Uani 0.39 1 d PDU A -1 C72_1 C 0.3910(7) 0.6716(9) 0.7016(8) 0.069(3) Uani 0.39 1 d PDU A -1 C73_1 C 0.3481(7) 0.6662(8) 0.6583(8) 0.076(3) Uani 0.39 1 d PDU A -1 C74_1 C 0.3347(6) 0.5867(8) 0.6218(8) 0.061(3) Uani 0.39 1 d PDU A -1 C75_1 C 0.3621(3) 0.5123(10) 0.6345(3) 0.062(3) Uani 0.39 1 d PDU A -1 C76_1 C 0.3336(5) 0.4365(9) 0.6179(6) 0.063(3) Uani 0.39 1 d PDU A -1 C77_1 C 0.3501(4) 0.3552(9) 0.6469(5) 0.057(2) Uani 0.39 1 d PDU A -1 C78_1 C 0.3933(4) 0.3479(8) 0.6958(5) 0.046(2) Uani 0.39 1 d PDU A -1 C79_1 C 0.3928(3) 0.2795(7) 0.7373(4) 0.0427(18) Uani 0.39 1 d PDU A -1 C80_1 C 0.4214(3) 0.2842(7) 0.7993(4) 0.0416(16) Uani 0.39 1 d PDU A -1 C81_1 C 0.4489(5) 0.3570(8) 0.8195(6) 0.050(2) Uani 0.39 1 d PDU A -1 C82_1 C 0.4510(4) 0.4309(7) 0.7773(6) 0.048(2) Uani 0.39 1 d PDU A -1 C83_1 C 0.4676(3) 0.5122(8) 0.8041(4) 0.058(2) Uani 0.39 1 d PDU A -1 C84_1 C 0.4728(3) 0.5287(5) 0.8733(4) 0.0529(17) Uani 0.39 1 d PDU A -1 C85_1 C 0.4603(7) 0.6157(8) 0.8849(8) 0.074(3) Uani 0.39 1 d PDU A -1 C86_1 C 0.4500(7) 0.6558(9) 0.8215(7) 0.074(3) Uani 0.39 1 d PDU A -1 C87_1 C 0.4547(5) 0.5923(8) 0.7721(6) 0.056(3) Uani 0.39 1 d PDU A -1 C88_1 C 0.4235(6) 0.5918(9) 0.7128(7) 0.057(3) Uani 0.39 1 d PDU A -1 C89_1 C 0.4076(2) 0.5085(12) 0.6829(3) 0.052(2) Uani 0.39 1 d PDU A -1 C90_1 C 0.4219(5) 0.4293(9) 0.7149(7) 0.050(2) Uani 0.39 1 d PDU A -1 C1_2 C 0.3544(6) 0.3620(10) 0.6717(6) 0.129(9) Uiso 0.11 1 d PGDU B -2 C2_2 C 0.3575(6) 0.4542(10) 0.6566(5) 0.130(8) Uiso 0.11 1 d PGDU B -2 C3_2 C 0.3970(5) 0.5090(10) 0.6891(6) 0.127(8) Uiso 0.11 1 d PGDU B -2 C4_2 C 0.4359(4) 0.4725(11) 0.7366(7) 0.117(8) Uiso 0.11 1 d PGDU B -2 C5_2 C 0.4354(5) 0.3818(10) 0.7452(7) 0.111(8) Uiso 0.11 1 d PGDU B -2 C6_2 C 0.3947(6) 0.3273(10) 0.7137(7) 0.118(9) Uiso 0.11 1 d PGDU B -2 C7_2 C 0.3849(6) 0.2555(9) 0.7576(8) 0.125(9) Uiso 0.11 1 d PGDU B -2 C8_2 C 0.3356(6) 0.2185(8) 0.7567(7) 0.120(9) Uiso 0.11 1 d PGDU B -2 C9_2 C 0.2941(6) 0.2462(9) 0.7080(7) 0.115(9) Uiso 0.11 1 d PGDU B -2 C10_2 C 0.3038(6) 0.3147(10) 0.6652(6) 0.123(9) Uiso 0.11 1 d PGDU B -2 C11_2 C 0.2580(6) 0.3577(10) 0.6386(5) 0.123(9) Uiso 0.11 1 d PGDU B -2 C12_2 C 0.2616(6) 0.4472(11) 0.6154(5) 0.124(8) Uiso 0.11 1 d PGDU B -2 C13_2 C 0.3103(6) 0.4931(11) 0.6231(5) 0.127(8) Uiso 0.11 1 d PGDU B -2 C14_2 C 0.3056(6) 0.5841(11) 0.6206(5) 0.131(8) Uiso 0.11 1 d PGDU B -2 C15_2 C 0.3476(6) 0.6393(10) 0.6505(6) 0.136(9) Uiso 0.11 1 d PGDU B -2 C16_2 C 0.3907(5) 0.6038(10) 0.6882(6) 0.135(8) Uiso 0.11 1 d PGDU B -2 C17_2 C 0.4159(5) 0.6577(10) 0.7397(7) 0.138(9) Uiso 0.11 1 d PGDU B -2 C18_2 C 0.4502(4) 0.6178(10) 0.7910(8) 0.128(9) Uiso 0.11 1 d PGDU B -2 C19_2 C 0.4617(4) 0.5254(11) 0.7883(8) 0.118(8) Uiso 0.11 1 d PGDU B -2 C20_2 C 0.4808(4) 0.4839(11) 0.8456(8) 0.112(8) Uiso 0.11 1 d PGDU B -2 C21_2 C 0.4722(4) 0.3917(11) 0.8565(8) 0.108(8) Uiso 0.11 1 d PGDU B -2 C22_2 C 0.4516(5) 0.3414(10) 0.8070(8) 0.113(8) Uiso 0.11 1 d PGDU B -2 C23_2 C 0.4150(5) 0.2706(9) 0.8185(8) 0.120(9) Uiso 0.11 1 d PGDU B -2 C24_2 C 0.3924(6) 0.2619(9) 0.8770(7) 0.110(8) Uiso 0.11 1 d PGDU B -2 C25_2 C 0.3383(6) 0.2283(8) 0.8754(7) 0.101(8) Uiso 0.11 1 d PGDU B -2 C26_2 C 0.3127(6) 0.2018(7) 0.8163(8) 0.108(8) Uiso 0.11 1 d PGDU B -2 C27_2 C 0.2551(6) 0.2087(8) 0.8012(8) 0.107(9) Uiso 0.11 1 d PGDU B -2 C28_2 C 0.2440(6) 0.2367(9) 0.7343(7) 0.110(9) Uiso 0.11 1 d PGDU B -2 C29_2 C 0.2005(6) 0.2914(10) 0.7153(7) 0.112(9) Uiso 0.11 1 d PGDU B -2 C30_2 C 0.2070(6) 0.3452(10) 0.6615(6) 0.116(9) Uiso 0.11 1 d PGDU B -2 C31_2 C 0.1777(5) 0.4272(11) 0.6511(6) 0.113(8) Uiso 0.11 1 d PGDU B -2 C32_2 C 0.2118(6) 0.4892(11) 0.6206(5) 0.115(8) Uiso 0.11 1 d PGDU B -2 C33_2 C 0.2086(6) 0.5801(11) 0.6315(6) 0.116(8) Uiso 0.11 1 d PGDU B -2 C34_2 C 0.2551(6) 0.6274(11) 0.6226(6) 0.123(8) Uiso 0.11 1 d PGDU B -2 C35_2 C 0.2653(7) 0.7126(10) 0.6525(7) 0.131(8) Uiso 0.11 1 d PGDU B -2 C36_2 C 0.3229(7) 0.7218(10) 0.6653(7) 0.131(9) Uiso 0.11 1 d PGDU B -2 C37_2 C 0.3439(7) 0.7689(9) 0.7172(8) 0.136(9) Uiso 0.11 1 d PGDU B -2 C38_2 C 0.3925(6) 0.7385(9) 0.7522(8) 0.142(9) Uiso 0.11 1 d PGDU B -2 C39_2 C 0.3906(6) 0.7696(8) 0.8178(8) 0.143(9) Uiso 0.11 1 d PGDU B -2 C40_2 C 0.4214(6) 0.7308(9) 0.8659(8) 0.151(9) Uiso 0.11 1 d PGDU B -2 C41_2 C 0.4558(5) 0.6590(10) 0.8512(8) 0.139(9) Uiso 0.11 1 d PGDU B -2 C42_2 C 0.4656(5) 0.6107(11) 0.9106(8) 0.128(9) Uiso 0.11 1 d PGDU B -2 C43_2 C 0.4788(4) 0.5248(11) 0.9079(8) 0.121(8) Uiso 0.11 1 d PGDU B -2 C44_2 C 0.4583(5) 0.4618(11) 0.9523(7) 0.119(8) Uiso 0.11 1 d PGDU B -2 C45_2 C 0.4545(5) 0.3788(11) 0.9205(8) 0.110(8) Uiso 0.11 1 d PGDU B -2 C46_2 C 0.4138(5) 0.3180(10) 0.9298(7) 0.113(8) Uiso 0.11 1 d PGDU B -2 C47_2 C 0.3810(6) 0.3407(10) 0.9783(6) 0.111(8) Uiso 0.11 1 d PGDU B -2 C48_2 C 0.3254(6) 0.3119(10) 0.9738(6) 0.092(8) Uiso 0.11 1 d PGDU B -2 C49_2 C 0.3044(6) 0.2565(8) 0.9244(7) 0.098(8) Uiso 0.11 1 d PGDU B -2 C50_2 C 0.2488(6) 0.2638(9) 0.9091(7) 0.102(8) Uiso 0.11 1 d PGDU B -2 C51_2 C 0.2240(6) 0.2388(9) 0.8463(7) 0.107(8) Uiso 0.11 1 d PGDU B -2 C52_2 C 0.1803(5) 0.2993(10) 0.8285(7) 0.107(8) Uiso 0.11 1 d PGDU B -2 C53_2 C 0.1672(5) 0.3235(10) 0.7639(7) 0.105(8) Uiso 0.11 1 d PGDU B -2 C54_2 C 0.1425(4) 0.4057(11) 0.7550(7) 0.104(8) Uiso 0.11 1 d PGDU B -2 C55_2 C 0.1462(5) 0.4563(11) 0.6962(7) 0.108(8) Uiso 0.11 1 d PGDU B -2 C56_2 C 0.1460(4) 0.5491(11) 0.7127(7) 0.108(8) Uiso 0.11 1 d PGDU B -2 C57_2 C 0.1740(5) 0.6113(11) 0.6791(7) 0.108(8) Uiso 0.11 1 d PGDU B -2 C58_2 C 0.1883(6) 0.6882(10) 0.7135(7) 0.117(8) Uiso 0.11 1 d PGDU B -2 C59_2 C 0.2323(6) 0.7428(9) 0.6964(7) 0.122(8) Uiso 0.11 1 d PGDU B -2 C60_2 C 0.2550(7) 0.7856(8) 0.7550(8) 0.130(9) Uiso 0.11 1 d PGDU B -2 C61_2 C 0.3087(7) 0.8030(8) 0.7635(8) 0.129(9) Uiso 0.11 1 d PGDU B -2 C62_2 C 0.3358(7) 0.7953(7) 0.8269(8) 0.137(9) Uiso 0.11 1 d PGDU B -2 C63_2 C 0.3109(6) 0.7627(8) 0.8792(7) 0.136(9) Uiso 0.11 1 d PGDU B -2 C64_2 C 0.3450(6) 0.7257(9) 0.9323(7) 0.142(9) Uiso 0.11 1 d PGDU B -2 C65_2 C 0.4000(6) 0.7136(9) 0.9273(7) 0.148(9) Uiso 0.11 1 d PGDU B -2 C66_2 C 0.4288(6) 0.6410(11) 0.9564(7) 0.140(9) Uiso 0.11 1 d PGDU B -2 C67_2 C 0.4049(6) 0.5805(11) 0.9956(6) 0.139(9) Uiso 0.11 1 d PGDU B -2 C68_2 C 0.4212(6) 0.4886(11) 0.9948(6) 0.126(8) Uiso 0.11 1 d PGDU B -2 C69_2 C 0.3847(6) 0.4233(11) 1.0100(5) 0.129(8) Uiso 0.11 1 d PGDU B -2 C70_2 C 0.3308(6) 0.4474(11) 1.0243(5) 0.114(8) Uiso 0.11 1 d PGDU B -2 C71_2 C 0.2944(6) 0.3793(10) 0.9994(5) 0.110(8) Uiso 0.11 1 d PGDU B -2 C72_2 C 0.2428(6) 0.4006(10) 0.9715(5) 0.117(8) Uiso 0.11 1 d PGDU B -2 C73_2 C 0.2195(6) 0.3368(10) 0.9304(6) 0.113(8) Uiso 0.11 1 d PGDU B -2 C74_2 C 0.1786(5) 0.3608(10) 0.8797(7) 0.106(8) Uiso 0.11 1 d PGDU B -2 C75_2 C 0.1646(4) 0.4490(10) 0.8689(7) 0.117(8) Uiso 0.11 1 d PGDU B -2 C76_2 C 0.1418(4) 0.4670(11) 0.8067(7) 0.115(8) Uiso 0.11 1 d PGDU B -2 C77_2 C 0.1441(4) 0.5549(11) 0.7806(7) 0.115(8) Uiso 0.11 1 d PGDU B -2 C78_2 C 0.1694(4) 0.6222(10) 0.8174(7) 0.129(8) Uiso 0.11 1 d PGDU B -2 C79_2 C 0.1866(5) 0.6930(9) 0.7818(8) 0.123(8) Uiso 0.11 1 d PGDU B -2 C80_2 C 0.2288(6) 0.7512(8) 0.8084(8) 0.128(9) Uiso 0.11 1 d PGDU B -2 C81_2 C 0.2557(6) 0.7348(8) 0.8682(7) 0.128(8) Uiso 0.11 1 d PGDU B -2 C82_2 C 0.2353(6) 0.6645(9) 0.9067(7) 0.128(8) Uiso 0.11 1 d PGDU B -2 C83_2 C 0.2670(6) 0.6392(10) 0.9614(6) 0.127(9) Uiso 0.11 1 d PGDU B -2 C84_2 C 0.3223(6) 0.6687(10) 0.9747(6) 0.129(9) Uiso 0.11 1 d PGDU B -2 C85_2 C 0.3520(6) 0.6011(11) 1.0081(5) 0.127(9) Uiso 0.11 1 d PGDU B -2 C86_2 C 0.3146(7) 0.5319(11) 1.0211(5) 0.128(9) Uiso 0.11 1 d PGDU B -2 C87_2 C 0.2623(6) 0.5549(10) 0.9894(5) 0.128(9) Uiso 0.11 1 d PGDU B -2 C88_2 C 0.2273(5) 0.4919(10) 0.9615(5) 0.130(8) Uiso 0.11 1 d PGDU B -2 C89_2 C 0.1914(5) 0.5182(10) 0.9076(6) 0.131(8) Uiso 0.11 1 d PGDU B -2 C90_2 C 0.1948(5) 0.6041(10) 0.8813(7) 0.131(8) Uiso 0.11 1 d PGDU B -2 Ni1 Ni 0.480785(13) 0.5000 0.580069(15) 0.02233(11) Uani 1 2 d S . . N1 N 0.53640(9) 0.5000 0.65159(11) 0.0249(4) Uani 1 2 d S . . N2 N 0.47979(6) 0.37175(12) 0.58126(7) 0.0250(3) Uani 1 1 d . . . N3 N 0.42397(9) 0.5000 0.51005(11) 0.0246(4) Uani 1 2 d S . . C91 C 0.56007(8) 0.42900(13) 0.68287(9) 0.0265(3) Uani 1 1 d . . . C92 C 0.59822(8) 0.45560(15) 0.73486(10) 0.0300(4) Uani 1 1 d . . . C93 C 0.54891(8) 0.34288(14) 0.66806(10) 0.0285(4) Uani 1 1 d . . . H93 H 0.5686 0.2991 0.6918 0.034 Uiso 1 1 calc R . . C94 C 0.51077(8) 0.31666(13) 0.62067(9) 0.0265(3) Uani 1 1 d . . . C95 C 0.49808(8) 0.22570(14) 0.60716(10) 0.0302(4) Uani 1 1 d . . . C96 C 0.45863(8) 0.22587(13) 0.55822(10) 0.0296(4) Uani 1 1 d . . . C97 C 0.44792(8) 0.31639(13) 0.54277(9) 0.0263(3) Uani 1 1 d . . . C98 C 0.40975(8) 0.34309(14) 0.49525(10) 0.0278(4) Uani 1 1 d . . . H98 H 0.3903 0.2994 0.4710 0.033 Uiso 1 1 calc R . . C99 C 0.39831(7) 0.42902(13) 0.48099(9) 0.0259(3) Uani 1 1 d . . . C100 C 0.35576(8) 0.45563(14) 0.43402(9) 0.0286(4) Uani 1 1 d . . . C101 C 0.62862(9) 0.39452(17) 0.78062(11) 0.0362(5) Uani 1 1 d . . . H10B H 0.6593 0.4260 0.8024 0.043 Uiso 1 1 calc R . . H10C H 0.6426 0.3457 0.7561 0.043 Uiso 1 1 calc R . . C102 C 0.59465(12) 0.35716(19) 0.83151(12) 0.0441(6) Uani 1 1 d . . . H10D H 0.6164 0.3179 0.8600 0.066 Uiso 1 1 calc R . . H10E H 0.5646 0.3247 0.8104 0.066 Uiso 1 1 calc R . . H10F H 0.5813 0.4050 0.8566 0.066 Uiso 1 1 calc R . . C103 C 0.52425(10) 0.14939(15) 0.64211(12) 0.0376(5) Uani 1 1 d . . . H10G H 0.5630 0.1602 0.6489 0.045 Uiso 1 1 calc R . . H10H H 0.5187 0.0966 0.6151 0.045 Uiso 1 1 calc R . . C104 C 0.50284(15) 0.1324(2) 0.70696(16) 0.0566(8) Uani 1 1 d . . . H10I H 0.5223 0.0837 0.7283 0.085 Uiso 1 1 calc R . . H10J H 0.4650 0.1178 0.7004 0.085 Uiso 1 1 calc R . . H10K H 0.5075 0.1848 0.7337 0.085 Uiso 1 1 calc R . . C105 C 0.42966(10) 0.14977(15) 0.52601(13) 0.0372(5) Uani 1 1 d . . . H10L H 0.4507 0.0960 0.5352 0.045 Uiso 1 1 calc R . . H10M H 0.4266 0.1590 0.4791 0.045 Uiso 1 1 calc R . . C106 C 0.37386(12) 0.1369(2) 0.54808(17) 0.0525(7) Uani 1 1 d . . . H10N H 0.3566 0.0873 0.5252 0.079 Uiso 1 1 calc R . . H10O H 0.3527 0.1897 0.5388 0.079 Uiso 1 1 calc R . . H10P H 0.3767 0.1254 0.5943 0.079 Uiso 1 1 calc R . . C107 C 0.31738(8) 0.39448(16) 0.39855(10) 0.0340(4) Uani 1 1 d . . . H10Q H 0.3367 0.3423 0.3854 0.041 Uiso 1 1 calc R . . H10R H 0.3013 0.4235 0.3593 0.041 Uiso 1 1 calc R . . C108 C 0.27315(10) 0.3661(2) 0.43993(12) 0.0427(5) Uani 1 1 d . . . H10S H 0.2470 0.3305 0.4141 0.064 Uiso 1 1 calc R . . H10T H 0.2556 0.4178 0.4556 0.064 Uiso 1 1 calc R . . H10U H 0.2886 0.3317 0.4764 0.064 Uiso 1 1 calc R . . C109 C 0.04365(16) 0.5446(3) 0.92014(16) 0.0590(16) Uani 0.50 1 d PG C -1 C110 C 0.06911(16) 0.5097(3) 0.97576(16) 0.0582(15) Uani 0.50 1 d PG C -1 H110 H 0.0856 0.5475 1.0075 0.070 Uiso 0.50 1 calc PR C -1 C111 C 0.0708(2) 0.4202(3) 0.98542(17) 0.0596(16) Uani 0.50 1 d PG C -1 H111 H 0.0884 0.3971 1.0237 0.072 Uiso 0.50 1 calc PR C -1 C112 C 0.0469(3) 0.3645(3) 0.9396(2) 0.068(2) Uani 0.50 1 d PG C -1 H112 H 0.0477 0.3033 0.9466 0.081 Uiso 0.50 1 calc PR C -1 C113 C 0.0219(2) 0.3980(4) 0.88415(19) 0.076(3) Uani 0.50 1 d PG C -1 H113 H 0.0059 0.3598 0.8523 0.091 Uiso 0.50 1 calc PR C -1 C114 C 0.01979(17) 0.4873(4) 0.87438(16) 0.067(2) Uani 0.50 1 d PG C -1 H114 H 0.0019 0.5099 0.8361 0.081 Uiso 0.50 1 calc PR C -1 C115 C 0.0412(3) 0.6420(3) 0.9111(3) 0.078(3) Uani 0.50 1 d PG C -1 H11A H 0.0181 0.6675 0.9412 0.117 Uiso 0.50 1 calc PR C -1 H11B H 0.0270 0.6554 0.8671 0.117 Uiso 0.50 1 calc PR C -1 H11C H 0.0770 0.6666 0.9189 0.117 Uiso 0.50 1 calc PR C -1 C116 C 0.32477(13) 0.0108(8) 0.75010(12) 0.033(2) Uani 0.40 1 d PGD D -2 C117 C 0.37208(8) -0.0022(10) 0.78779(12) 0.0420(14) Uani 0.40 1 d PGD D -2 H117 H 0.4041 -0.0108 0.7680 0.050 Uiso 0.40 1 calc PR D -2 C118 C 0.37313(11) -0.0029(12) 0.85410(12) 0.054(2) Uani 0.40 1 d PGD D -2 H118 H 0.4060 0.0016 0.8798 0.065 Uiso 0.40 1 calc PR D -2 C119 C 0.32488(14) -0.0102(14) 0.88317(12) 0.048(3) Uani 0.40 1 d PGD D -2 H119 H 0.3251 -0.0238 0.9274 0.058 Uiso 0.40 1 calc PR D -2 C120 C 0.27780(12) 0.0028(16) 0.84647(13) 0.056(2) Uani 0.40 1 d PGD D -2 H120 H 0.2460 0.0114 0.8666 0.067 Uiso 0.40 1 calc PR D -2 C121 C 0.27648(9) 0.0035(14) 0.78034(13) 0.0495(18) Uani 0.40 1 d PGD D -2 H121 H 0.2435 -0.0008 0.7550 0.059 Uiso 0.40 1 calc PR D -2 C122 C 0.32239(16) -0.0084(13) 0.67792(11) 0.035(3) Uani 0.40 1 d PGD D -2 H12A H 0.3555 0.0106 0.6613 0.053 Uiso 0.40 1 calc PR D -2 H12B H 0.2924 0.0230 0.6557 0.053 Uiso 0.40 1 calc PR D -2 H12C H 0.3177 -0.0713 0.6707 0.053 Uiso 0.40 1 calc PR D -2 C123 C 0.3050(5) -0.0095(12) 0.8135(5) 0.050 Uiso 0.10 1 d PG E -3 C124 C 0.2796(4) -0.004(3) 0.7517(7) 0.050 Uiso 0.10 1 d PG E -3 H124 H 0.2419 -0.0071 0.7456 0.060 Uiso 0.10 1 calc PR E -3 C125 C 0.3086(5) 0.006(3) 0.6992(6) 0.050 Uiso 0.10 1 d PG E -3 H125 H 0.2907 0.0104 0.6575 0.060 Uiso 0.10 1 calc PR E -3 C126 C 0.3630(5) 0.009(2) 0.7072(6) 0.050 Uiso 0.10 1 d PG E -3 H126 H 0.3829 0.0149 0.6711 0.060 Uiso 0.10 1 calc PR E -3 C127 C 0.3889(4) 0.004(3) 0.7681(7) 0.050 Uiso 0.10 1 d PG E -3 H127 H 0.4266 0.0066 0.7738 0.060 Uiso 0.10 1 calc PR E -3 C128 C 0.3600(5) -0.006(3) 0.8209(5) 0.050 Uiso 0.10 1 d PG E -3 H128 H 0.3781 -0.0092 0.8626 0.060 Uiso 0.10 1 calc PR E -3 C129 C 0.2743(7) -0.0217(18) 0.8713(7) 0.050 Uiso 0.10 1 d PG E -3 H12D H 0.2362 -0.0231 0.8578 0.075 Uiso 0.10 1 calc PR E -3 H12E H 0.2819 0.0269 0.9011 0.075 Uiso 0.10 1 calc PR E -3 H12F H 0.2849 -0.0767 0.8926 0.075 Uiso 0.10 1 calc PR E -3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1_1 0.064(3) 0.064(6) 0.081(4) -0.005(4) 0.027(3) 0.025(4) C2_1 0.046(4) 0.060(5) 0.070(4) 0.010(4) 0.021(3) 0.006(3) C3_1 0.064(5) 0.057(5) 0.061(4) 0.000(4) 0.032(4) -0.006(4) C4_1 0.078(4) 0.079(5) 0.064(3) -0.027(5) 0.042(3) 0.005(5) C5_1 0.084(6) 0.076(6) 0.107(6) -0.032(5) 0.051(5) 0.007(5) C6_1 0.087(6) 0.064(6) 0.101(6) -0.019(5) 0.041(5) 0.036(5) C7_1 0.084(6) 0.067(6) 0.131(7) -0.020(5) 0.020(6) 0.041(5) C8_1 0.065(7) 0.072(6) 0.110(7) -0.001(6) 0.004(6) 0.036(5) C9_1 0.054(5) 0.072(6) 0.088(6) 0.009(6) -0.005(5) 0.032(5) C10_1 0.044(3) 0.059(5) 0.084(4) 0.007(5) 0.015(3) 0.018(5) C11_1 0.028(3) 0.051(4) 0.071(5) -0.003(4) -0.006(4) -0.006(4) C12_1 0.031(3) 0.042(4) 0.091(5) 0.003(4) -0.007(4) -0.017(3) C13_1 0.038(3) 0.052(4) 0.084(5) 0.019(4) 0.010(3) -0.013(3) C14_1 0.046(4) 0.036(4) 0.088(5) 0.012(4) 0.009(4) -0.014(3) C15_1 0.053(3) 0.046(3) 0.078(4) 0.035(3) 0.012(3) -0.017(3) C16_1 0.067(5) 0.068(5) 0.055(4) 0.035(4) 0.002(4) -0.018(4) C17_1 0.108(6) 0.101(6) 0.030(3) 0.024(4) 0.008(4) 0.005(5) C18_1 0.111(6) 0.110(6) 0.028(3) -0.009(4) 0.012(4) 0.003(6) C19_1 0.088(4) 0.102(6) 0.055(3) -0.025(5) 0.030(3) 0.004(6) C20_1 0.058(4) 0.110(6) 0.072(5) -0.062(5) 0.026(4) -0.017(4) C21_1 0.087(6) 0.091(6) 0.115(6) -0.061(5) 0.038(5) -0.008(5) C22_1 0.102(6) 0.085(6) 0.130(6) -0.049(5) 0.045(6) 0.013(5) C23_1 0.082(6) 0.063(5) 0.135(7) -0.028(5) 0.029(5) 0.035(5) C24_1 0.084(6) 0.058(5) 0.131(7) -0.019(5) 0.025(6) 0.031(5) C25_1 0.095(6) 0.056(5) 0.123(7) 0.007(6) 0.011(6) 0.037(4) C26_1 0.092(5) 0.072(5) 0.101(5) 0.013(4) 0.000(4) 0.022(4) C27_1 0.082(5) 0.069(5) 0.076(5) 0.017(4) -0.008(4) 0.005(4) C28_1 0.061(6) 0.073(6) 0.068(6) 0.011(5) -0.019(5) 0.019(5) C29_1 0.059(3) 0.059(4) 0.046(2) 0.010(5) -0.025(2) -0.008(6) C30_1 0.036(4) 0.053(4) 0.052(5) -0.013(4) -0.018(4) -0.009(4) C31_1 0.044(3) 0.038(4) 0.069(5) -0.023(3) -0.023(3) -0.014(3) C32_1 0.027(3) 0.027(3) 0.098(5) -0.013(3) -0.014(3) -0.019(2) C33_1 0.036(3) 0.039(3) 0.081(4) -0.024(3) -0.009(3) -0.014(2) C34_1 0.040(3) 0.025(3) 0.081(5) 0.003(3) -0.006(3) -0.007(2) C35_1 0.042(3) 0.042(3) 0.082(4) 0.006(3) 0.005(3) -0.003(3) C36_1 0.052(4) 0.060(4) 0.063(4) 0.027(4) 0.010(3) 0.002(3) C37_1 0.063(4) 0.082(5) 0.055(4) 0.032(4) 0.008(3) 0.006(4) C38_1 0.115(6) 0.107(6) 0.034(3) 0.035(4) 0.020(4) 0.035(5) C39_1 0.105(5) 0.101(5) 0.038(3) 0.021(4) -0.016(4) 0.040(5) C40_1 0.095(6) 0.142(6) 0.042(4) 0.012(4) -0.024(4) 0.032(5) C41_1 0.096(5) 0.144(7) 0.020(2) -0.013(4) 0.005(3) 0.041(5) C42_1 0.055(4) 0.177(7) 0.047(4) -0.044(5) -0.009(4) -0.006(5) C43_1 0.080(5) 0.124(6) 0.085(5) -0.076(5) 0.012(4) -0.015(5) C44_1 0.098(6) 0.071(5) 0.122(7) -0.066(5) 0.009(6) -0.021(5) C45_1 0.092(5) 0.069(5) 0.130(6) -0.066(5) 0.031(5) -0.008(5) C46_1 0.088(5) 0.055(5) 0.138(7) -0.040(5) 0.037(6) -0.001(4) C47_1 0.095(6) 0.050(4) 0.150(7) -0.033(5) 0.039(6) -0.021(4) C48_1 0.113(6) 0.043(4) 0.130(7) -0.009(5) 0.026(6) -0.019(5) C49_1 0.099(6) 0.045(4) 0.123(7) 0.020(5) 0.016(6) 0.003(4) C50_1 0.103(6) 0.037(4) 0.093(7) 0.033(4) -0.002(6) -0.016(4) C51_1 0.095(6) 0.051(4) 0.071(6) 0.033(4) -0.012(5) -0.021(4) C52_1 0.079(5) 0.063(5) 0.047(5) 0.040(4) -0.010(4) -0.019(4) C53_1 0.077(4) 0.069(6) 0.027(2) 0.014(4) -0.008(2) -0.015(5) C54_1 0.065(5) 0.107(7) 0.026(3) -0.014(5) 0.004(3) -0.017(5) C55_1 0.059(4) 0.084(6) 0.043(4) -0.025(4) -0.021(3) -0.015(4) C56_1 0.045(3) 0.088(6) 0.045(3) -0.037(4) -0.005(3) -0.006(4) C57_1 0.038(3) 0.043(4) 0.057(4) -0.027(3) -0.007(3) -0.004(3) C58_1 0.035(3) 0.037(3) 0.064(4) -0.028(3) 0.003(3) -0.005(2) C59_1 0.040(3) 0.037(3) 0.066(4) -0.002(3) -0.004(3) 0.000(3) C60_1 0.033(3) 0.047(4) 0.055(4) 0.001(3) 0.001(3) 0.003(3) C61_1 0.044(3) 0.066(4) 0.039(3) 0.005(3) -0.002(3) 0.015(3) C62_1 0.044(3) 0.059(4) 0.048(3) 0.011(3) -0.016(3) 0.016(3) C63_1 0.032(4) 0.064(5) 0.058(4) 0.010(4) -0.015(3) 0.003(3) C64_1 0.033(3) 0.076(4) 0.052(3) -0.002(3) -0.019(3) -0.010(3) C65_1 0.053(3) 0.147(7) 0.047(3) -0.005(5) -0.027(3) -0.005(5) C66_1 0.057(4) 0.164(7) 0.041(4) -0.032(5) -0.020(4) -0.019(5) C67_1 0.067(5) 0.114(6) 0.120(6) -0.048(6) -0.017(5) -0.030(5) C68_1 0.089(6) 0.086(6) 0.150(7) -0.067(5) 0.001(6) -0.026(5) C69_1 0.085(6) 0.067(5) 0.140(7) -0.055(6) 0.026(6) -0.032(5) C70_1 0.081(6) 0.071(5) 0.122(7) -0.033(6) 0.026(6) -0.041(5) C71_1 0.089(6) 0.052(5) 0.114(7) -0.005(5) 0.030(5) -0.040(4) C72_1 0.079(6) 0.062(5) 0.067(6) 0.021(4) 0.015(5) -0.034(4) C73_1 0.095(6) 0.062(5) 0.072(6) 0.040(4) 0.009(5) -0.029(4) C74_1 0.072(5) 0.065(5) 0.045(5) 0.031(4) 0.000(4) -0.024(4) C75_1 0.066(3) 0.091(7) 0.033(2) 0.010(4) 0.018(2) -0.018(5) C76_1 0.054(4) 0.109(7) 0.029(3) -0.015(5) 0.020(3) -0.016(5) C77_1 0.046(3) 0.097(7) 0.029(3) -0.030(4) 0.015(3) -0.008(4) C78_1 0.031(3) 0.072(6) 0.038(3) -0.022(4) 0.016(3) -0.006(4) C79_1 0.027(2) 0.047(4) 0.057(4) -0.027(3) 0.017(3) -0.007(3) C80_1 0.023(2) 0.053(4) 0.051(3) -0.011(3) 0.013(2) 0.009(3) C81_1 0.032(3) 0.062(5) 0.054(4) -0.006(4) 0.001(3) -0.008(4) C82_1 0.025(3) 0.064(5) 0.058(4) -0.009(4) 0.009(3) -0.012(4) C83_1 0.035(2) 0.069(6) 0.070(3) -0.008(4) 0.007(2) -0.024(4) C84_1 0.033(3) 0.061(4) 0.062(4) -0.006(3) -0.009(3) -0.013(2) C85_1 0.045(5) 0.076(6) 0.100(6) -0.026(5) -0.003(5) -0.031(4) C86_1 0.059(5) 0.075(5) 0.090(6) -0.047(4) 0.029(5) -0.035(4) C87_1 0.039(4) 0.072(6) 0.060(5) -0.020(4) 0.017(3) -0.029(4) C88_1 0.048(4) 0.077(6) 0.049(4) -0.012(4) 0.022(3) -0.028(4) C89_1 0.038(2) 0.080(6) 0.040(2) -0.007(4) 0.0229(19) -0.019(4) C90_1 0.030(3) 0.075(6) 0.047(4) -0.016(4) 0.021(3) -0.017(4) Ni1 0.02046(17) 0.02260(18) 0.02342(17) 0.000 -0.00089(11) 0.000 N1 0.0231(10) 0.0252(10) 0.0259(10) 0.000 -0.0009(8) 0.000 N2 0.0228(7) 0.0263(8) 0.0255(7) 0.0004(5) -0.0002(5) -0.0003(5) N3 0.0223(9) 0.0246(10) 0.0267(10) 0.000 0.0001(8) 0.000 C91 0.0234(8) 0.0299(9) 0.0257(8) 0.0006(6) -0.0004(6) 0.0012(7) C92 0.0250(8) 0.0361(11) 0.0280(8) 0.0010(7) -0.0034(7) 0.0013(7) C93 0.0281(8) 0.0281(9) 0.0283(8) 0.0024(7) -0.0023(7) 0.0031(7) C94 0.0272(8) 0.0240(8) 0.0280(8) 0.0014(6) 0.0016(6) 0.0007(6) C95 0.0317(9) 0.0248(9) 0.0341(9) 0.0017(7) 0.0034(7) 0.0005(7) C96 0.0304(9) 0.0234(9) 0.0351(9) -0.0002(7) 0.0033(7) -0.0015(7) C97 0.0245(8) 0.0248(8) 0.0295(8) -0.0005(6) 0.0019(6) -0.0028(6) C98 0.0248(8) 0.0289(9) 0.0291(8) -0.0026(7) 0.0002(6) -0.0027(7) C99 0.0216(7) 0.0294(9) 0.0263(8) -0.0013(6) -0.0001(6) -0.0013(6) C100 0.0225(8) 0.0356(10) 0.0270(8) -0.0013(7) -0.0022(6) -0.0004(7) C101 0.0335(10) 0.0406(12) 0.0324(9) 0.0028(8) -0.0087(8) 0.0043(9) C102 0.0512(14) 0.0475(14) 0.0327(10) 0.0070(9) -0.0019(9) 0.0081(11) C103 0.0443(12) 0.0264(10) 0.0417(11) 0.0058(8) 0.0015(9) 0.0039(8) C104 0.074(2) 0.0444(15) 0.0529(15) 0.0194(12) 0.0158(14) 0.0109(14) C105 0.0378(11) 0.0261(10) 0.0473(12) -0.0032(8) 0.0015(9) -0.0049(8) C106 0.0490(14) 0.0435(14) 0.0664(17) -0.0032(13) 0.0140(13) -0.0182(12) C107 0.0277(9) 0.0414(11) 0.0316(9) -0.0033(8) -0.0037(7) -0.0041(8) C108 0.0329(10) 0.0554(15) 0.0394(11) -0.0063(10) 0.0002(9) -0.0137(10) C109 0.055(3) 0.072(4) 0.049(3) 0.018(3) 0.005(3) 0.002(3) C110 0.066(3) 0.062(5) 0.045(2) 0.004(4) -0.003(2) 0.000(4) C111 0.069(4) 0.056(4) 0.052(3) 0.011(3) -0.003(3) -0.003(3) C112 0.082(5) 0.063(5) 0.060(5) 0.009(4) 0.014(4) -0.015(4) C113 0.076(5) 0.104(8) 0.046(4) -0.013(4) 0.005(3) -0.040(5) C114 0.057(3) 0.099(7) 0.045(2) 0.018(4) -0.005(2) -0.009(4) C115 0.084(6) 0.087(7) 0.066(6) 0.028(6) 0.018(5) 0.020(5) C116 0.044(2) 0.025(7) 0.0305(18) 0.0003(18) 0.0021(16) 0.005(2) C117 0.0313(19) 0.058(4) 0.037(2) 0.019(6) 0.0037(17) -0.008(7) C118 0.043(3) 0.081(5) 0.037(2) 0.012(9) -0.004(2) 0.021(8) C119 0.048(3) 0.061(10) 0.035(2) 0.006(3) 0.0044(19) 0.013(5) C120 0.041(3) 0.091(6) 0.037(2) 0.004(11) 0.010(2) 0.021(10) C121 0.040(2) 0.074(5) 0.035(2) -0.006(9) 0.0046(18) 0.015(9) C122 0.036(2) 0.041(7) 0.0297(18) -0.013(4) 0.0075(15) -0.005(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1_1 C6_1 1.358(14) . ? C1_1 C2_1 1.450(12) . ? C1_1 C10_1 1.505(11) . ? C2_1 C3_1 1.410(13) . ? C2_1 C13_1 1.470(13) . ? C3_1 C4_1 1.407(14) . ? C3_1 C16_1 1.435(14) . ? C4_1 C5_1 1.445(16) . ? C4_1 C19_1 1.478(12) . ? C5_1 C22_1 1.449(16) . ? C5_1 C6_1 1.459(16) . ? C6_1 C7_1 1.503(16) . ? C7_1 C8_1 1.384(17) . ? C7_1 C23_1 1.462(16) . ? C8_1 C9_1 1.463(18) . ? C8_1 C26_1 1.558(17) . ? C9_1 C10_1 1.409(16) . ? C9_1 C28_1 1.443(17) . ? C10_1 C11_1 1.411(15) . ? C11_1 C30_1 1.410(14) . ? C11_1 C12_1 1.443(14) . ? C12_1 C13_1 1.342(15) . ? C12_1 C32_1 1.440(14) . ? C13_1 C14_1 1.391(12) . ? C14_1 C34_1 1.420(12) . ? C14_1 C15_1 1.461(12) . ? C15_1 C16_1 1.399(13) . ? C15_1 C36_1 1.460(12) . ? C16_1 C17_1 1.491(13) . ? C17_1 C18_1 1.430(14) . ? C17_1 C38_1 1.490(15) . ? C18_1 C19_1 1.406(14) . ? C18_1 C41_1 1.500(15) . ? C19_1 C20_1 1.366(16) . ? C20_1 C43_1 1.415(13) . ? C20_1 C21_1 1.470(17) . ? C21_1 C22_1 1.359(16) . ? C21_1 C45_1 1.463(16) . ? C22_1 C23_1 1.452(16) . ? C23_1 C24_1 1.393(16) . ? C24_1 C46_1 1.449(16) . ? C24_1 C25_1 1.453(16) . ? C25_1 C26_1 1.375(17) . ? C25_1 C49_1 1.464(16) . ? C26_1 C27_1 1.442(17) . ? C27_1 C51_1 1.337(17) . ? C27_1 C28_1 1.448(18) . ? C28_1 C29_1 1.406(17) . ? C29_1 C30_1 1.416(16) . ? C29_1 C53_1 1.484(10) . ? C30_1 C31_1 1.434(14) . ? C31_1 C55_1 1.387(14) . ? C31_1 C32_1 1.427(14) . ? C32_1 C33_1 1.420(11) . ? C33_1 C34_1 1.428(12) . ? C33_1 C57_1 1.449(11) . ? C34_1 C35_1 1.432(10) . ? C35_1 C59_1 1.394(11) . ? C35_1 C36_1 1.469(13) . ? C36_1 C37_1 1.360(12) . ? C37_1 C61_1 1.481(11) . ? C37_1 C38_1 1.518(14) . ? C38_1 C39_1 1.565(15) . ? C39_1 C40_1 1.350(14) . ? C39_1 C62_1 1.465(12) . ? C40_1 C65_1 1.368(14) . ? C40_1 C41_1 1.477(14) . ? C41_1 C42_1 1.488(16) . ? C42_1 C43_1 1.308(15) . ? C42_1 C66_1 1.576(14) . ? C43_1 C44_1 1.501(17) . ? C44_1 C45_1 1.426(16) . ? C44_1 C68_1 1.466(16) . ? C45_1 C46_1 1.444(16) . ? C46_1 C47_1 1.367(15) . ? C47_1 C69_1 1.428(13) . ? C47_1 C48_1 1.446(13) . ? C48_1 C49_1 1.436(16) . ? C48_1 C71_1 1.451(13) . ? C49_1 C50_1 1.388(16) . ? C50_1 C73_1 1.413(16) . ? C50_1 C51_1 1.476(15) . ? C51_1 C52_1 1.364(16) . ? C52_1 C53_1 1.406(13) . ? C52_1 C74_1 1.443(15) . ? C53_1 C54_1 1.344(15) . ? C54_1 C76_1 1.449(14) . ? C54_1 C55_1 1.450(15) . ? C55_1 C56_1 1.513(14) . ? C56_1 C77_1 1.415(12) . ? C56_1 C57_1 1.428(13) . ? C57_1 C58_1 1.425(10) . ? C58_1 C79_1 1.431(9) . ? C58_1 C59_1 1.432(11) . ? C59_1 C60_1 1.445(9) . ? C60_1 C61_1 1.347(10) . ? C60_1 C80_1 1.475(11) . ? C61_1 C62_1 1.393(12) . ? C62_1 C63_1 1.386(13) . ? C63_1 C64_1 1.409(13) . ? C63_1 C81_1 1.494(12) . ? C64_1 C65_1 1.427(12) . ? C64_1 C84_1 1.429(10) . ? C65_1 C66_1 1.487(17) . ? C66_1 C67_1 1.294(15) . ? C67_1 C85_1 1.392(13) . ? C67_1 C68_1 1.458(15) . ? C68_1 C69_1 1.388(16) . ? C69_1 C70_1 1.477(12) . ? C70_1 C86_1 1.304(12) . ? C70_1 C71_1 1.419(12) . ? C71_1 C72_1 1.428(15) . ? C72_1 C73_1 1.35(2) . ? C72_1 C88_1 1.481(15) . ? C73_1 C74_1 1.462(15) . ? C74_1 C75_1 1.349(18) . ? C75_1 C76_1 1.394(15) . ? C75_1 C89_1 1.465(10) . ? C76_1 C77_1 1.432(15) . ? C77_1 C78_1 1.434(13) . ? C78_1 C79_1 1.364(13) . ? C78_1 C90_1 1.479(12) . ? C79_1 C80_1 1.431(11) . ? C80_1 C81_1 1.361(11) . ? C81_1 C82_1 1.441(13) . ? C82_1 C83_1 1.415(12) . ? C82_1 C90_1 1.442(15) . ? C83_1 C87_1 1.422(13) . ? C83_1 C84_1 1.464(9) . ? C84_1 C85_1 1.397(12) . ? C85_1 C86_1 1.466(13) . ? C86_1 C87_1 1.434(11) . ? C87_1 C88_1 1.410(12) . ? C88_1 C89_1 1.463(14) . ? C89_1 C90_1 1.418(15) . ? C1_2 C6_2 1.3906 . ? C1_2 C2_2 1.4523 . ? C1_2 C10_2 1.4665 . ? C2_2 C3_2 1.4304 . ? C2_2 C13_2 1.4554 . ? C3_2 C4_2 1.4464 . ? C3_2 C16_2 1.4623 . ? C4_2 C5_2 1.4017 . ? C4_2 C19_2 1.4605 . ? C5_2 C6_2 1.4386 . ? C5_2 C22_2 1.4607 . ? C6_2 C7_2 1.4697 . ? C7_2 C8_2 1.3661 . ? C7_2 C23_2 1.4442 . ? C8_2 C26_2 1.4480 . ? C8_2 C9_2 1.4593 . ? C9_2 C10_2 1.4154 . ? C9_2 C28_2 1.4338 . ? C10_2 C11_2 1.4018 . ? C11_2 C30_2 1.4296 . ? C11_2 C12_2 1.4608 . ? C12_2 C13_2 1.4143 . ? C12_2 C32_2 1.4267 . ? C13_2 C14_2 1.4004 . ? C14_2 C34_2 1.4425 . ? C14_2 C15_2 1.4546 . ? C15_2 C16_2 1.3965 . ? C15_2 C36_2 1.4556 . ? C16_2 C17_2 1.4582 . ? C17_2 C38_2 1.4075 . ? C17_2 C18_2 1.4531 . ? C18_2 C41_2 1.4074 . ? C18_2 C19_2 1.4478 . ? C19_2 C20_2 1.4065 . ? C20_2 C21_2 1.4516 . ? C20_2 C43_2 1.4524 . ? C21_2 C22_2 1.3573 . ? C21_2 C45_2 1.4645 . ? C22_2 C23_2 1.4593 . ? C23_2 C24_2 1.4041 . ? C24_2 C25_2 1.4593 . ? C24_2 C46_2 1.4654 . ? C25_2 C26_2 1.4043 . ? C25_2 C49_2 1.4613 . ? C26_2 C27_2 1.4650 . ? C27_2 C51_2 1.3639 . ? C27_2 C28_2 1.4701 . ? C28_2 C29_2 1.4118 . ? C29_2 C30_2 1.4168 . ? C29_2 C53_2 1.4634 . ? C30_2 C31_2 1.4645 . ? C31_2 C55_2 1.3649 . ? C31_2 C32_2 1.4669 . ? C32_2 C33_2 1.4166 . ? C33_2 C34_2 1.4084 . ? C33_2 C57_2 1.4635 . ? C34_2 C35_2 1.4599 . ? C35_2 C59_2 1.3772 . ? C35_2 C36_2 1.4622 . ? C36_2 C37_2 1.3725 . ? C37_2 C38_2 1.4490 . ? C37_2 C61_2 1.4689 . ? C38_2 C39_2 1.4597 . ? C39_2 C40_2 1.3554 . ? C39_2 C62_2 1.4674 . ? C40_2 C41_2 1.4524 . ? C40_2 C65_2 1.4635 . ? C41_2 C42_2 1.4507 . ? C42_2 C43_2 1.3618 . ? C42_2 C66_2 1.4700 . ? C43_2 C44_2 1.4682 . ? C44_2 C68_2 1.4120 . ? C44_2 C45_2 1.4360 . ? C45_2 C46_2 1.4153 . ? C46_2 C47_2 1.4112 . ? C47_2 C69_2 1.4291 . ? C47_2 C48_2 1.4691 . ? C48_2 C49_2 1.4062 . ? C48_2 C71_2 1.4294 . ? C49_2 C50_2 1.4157 . ? C50_2 C73_2 1.4359 . ? C50_2 C51_2 1.4568 . ? C51_2 C52_2 1.4657 . ? C52_2 C53_2 1.4137 . ? C52_2 C74_2 1.4314 . ? C53_2 C54_2 1.4114 . ? C54_2 C76_2 1.4346 . ? C54_2 C55_2 1.4654 . ? C55_2 C56_2 1.4646 . ? C56_2 C57_2 1.4125 . ? C56_2 C77_2 1.4313 . ? C57_2 C58_2 1.4126 . ? C58_2 C79_2 1.4373 . ? C58_2 C59_2 1.4628 . ? C59_2 C60_2 1.4607 . ? C60_2 C61_2 1.3797 . ? C60_2 C80_2 1.4501 . ? C61_2 C62_2 1.4419 . ? C62_2 C63_2 1.4045 . ? C63_2 C81_2 1.4578 . ? C63_2 C64_2 1.4592 . ? C64_2 C84_2 1.4047 . ? C64_2 C65_2 1.4156 . ? C65_2 C66_2 1.4338 . ? C66_2 C67_2 1.4109 . ? C67_2 C85_2 1.4204 . ? C67_2 C68_2 1.4673 . ? C68_2 C69_2 1.4174 . ? C69_2 C70_2 1.4666 . ? C70_2 C86_2 1.3593 . ? C70_2 C71_2 1.4566 . ? C71_2 C72_2 1.4187 . ? C72_2 C73_2 1.3973 . ? C72_2 C88_2 1.4641 . ? C73_2 C74_2 1.4601 . ? C74_2 C75_2 1.4115 . ? C75_2 C76_2 1.4046 . ? C75_2 C89_2 1.4639 . ? C76_2 C77_2 1.4571 . ? C77_2 C78_2 1.4067 . ? C78_2 C79_2 1.4071 . ? C78_2 C90_2 1.4584 . ? C79_2 C80_2 1.4622 . ? C80_2 C81_2 1.3924 . ? C81_2 C82_2 1.4679 . ? C82_2 C83_2 1.3937 . ? C82_2 C90_2 1.4449 . ? C83_2 C87_2 1.4286 . ? C83_2 C84_2 1.4718 . ? C84_2 C85_2 1.4269 . ? C85_2 C86_2 1.4625 . ? C86_2 C87_2 1.4674 . ? C87_2 C88_2 1.4016 . ? C88_2 C89_2 1.4407 . ? C89_2 C90_2 1.4337 . ? Ni1 N3 1.958(2) . ? Ni1 N1 1.960(2) . ? Ni1 N2 1.9660(18) 6_565 ? Ni1 N2 1.9661(18) . ? N1 C91 1.379(2) 6_565 ? N1 C91 1.379(2) . ? N2 C94 1.375(2) . ? N2 C97 1.379(2) . ? N3 C99 1.380(2) . ? N3 C99 1.380(2) 6_565 ? C91 C93 1.379(3) . ? C91 C92 1.447(3) . ? C92 C92 1.361(5) 6_565 ? C92 C101 1.501(3) . ? C93 C94 1.380(3) . ? C93 H93 0.9500 . ? C94 C95 1.453(3) . ? C95 C96 1.364(3) . ? C95 C103 1.502(3) . ? C96 C97 1.445(3) . ? C96 C105 1.504(3) . ? C97 C98 1.385(3) . ? C98 C99 1.376(3) . ? C98 H98 0.9500 . ? C99 C100 1.449(3) . ? C100 C100 1.360(4) 6_565 ? C100 C107 1.497(3) . ? C101 C102 1.539(4) . ? C101 H10B 0.9900 . ? C101 H10C 0.9900 . ? C102 H10D 0.9800 . ? C102 H10E 0.9800 . ? C102 H10F 0.9800 . ? C103 C104 1.530(4) . ? C103 H10G 0.9900 . ? C103 H10H 0.9900 . ? C104 H10I 0.9800 . ? C104 H10J 0.9800 . ? C104 H10K 0.9800 . ? C105 C106 1.536(4) . ? C105 H10L 0.9900 . ? C105 H10M 0.9900 . ? C106 H10N 0.9800 . ? C106 H10O 0.9800 . ? C106 H10P 0.9800 . ? C107 C108 1.538(3) . ? C107 H10Q 0.9900 . ? C107 H10R 0.9900 . ? C108 H10S 0.9800 . ? C108 H10T 0.9800 . ? C108 H10U 0.9800 . ? C109 C110 1.3866 . ? C109 C114 1.3965 . ? C109 C115 1.5065 . ? C110 C111 1.3874 . ? C110 H110 0.9500 . ? C111 C112 1.3817 . ? C111 H111 0.9500 . ? C112 C113 1.3722 . ? C112 H112 0.9500 . ? C113 C114 1.3835 . ? C113 H113 0.9500 . ? C114 H114 0.9500 . ? C115 H11A 0.9800 . ? C115 H11B 0.9800 . ? C115 H11C 0.9800 . ? C116 C117 1.3868 . ? C116 C121 1.4293 . ? C116 C122 1.5370 . ? C117 C118 1.3875 . ? C117 H117 0.9500 . ? C118 C119 1.4157 . ? C118 H118 0.9500 . ? C119 C120 1.3720 . ? C119 H119 0.9500 . ? C120 C121 1.3833 . ? C120 H120 0.9500 . ? C121 H121 0.9500 . ? C122 H12A 0.9800 . ? C122 H12B 0.9800 . ? C122 H12C 0.9800 . ? C123 C128 1.3868 . ? C123 C124 1.3962 . ? C123 C129 1.5065 . ? C124 C125 1.3834 . ? C124 H124 0.9500 . ? C125 C126 1.3721 . ? C125 H125 0.9500 . ? C126 C127 1.3819 . ? C126 H126 0.9500 . ? C127 C128 1.3875 . ? C127 H127 0.9500 . ? C128 H128 0.9500 . ? C129 H12D 0.9800 . ? C129 H12E 0.9800 . ? C129 H12F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6_1 C1_1 C2_1 123.5(9) . . ? C6_1 C1_1 C10_1 110.5(12) . . ? C2_1 C1_1 C10_1 122.5(10) . . ? C3_1 C2_1 C1_1 119.6(10) . . ? C3_1 C2_1 C13_1 118.8(9) . . ? C1_1 C2_1 C13_1 117.6(9) . . ? C4_1 C3_1 C2_1 120.0(10) . . ? C4_1 C3_1 C16_1 115.0(11) . . ? C2_1 C3_1 C16_1 122.4(9) . . ? C3_1 C4_1 C5_1 118.2(9) . . ? C3_1 C4_1 C19_1 120.8(13) . . ? C5_1 C4_1 C19_1 115.5(14) . . ? C4_1 C5_1 C22_1 126.0(14) . . ? C4_1 C5_1 C6_1 122.6(11) . . ? C22_1 C5_1 C6_1 100.6(13) . . ? C1_1 C6_1 C5_1 115.8(11) . . ? C1_1 C6_1 C7_1 125.2(12) . . ? C5_1 C6_1 C7_1 110.7(13) . . ? C8_1 C7_1 C23_1 114.4(17) . . ? C8_1 C7_1 C6_1 127.6(16) . . ? C23_1 C7_1 C6_1 108.7(14) . . ? C7_1 C8_1 C9_1 101.9(18) . . ? C7_1 C8_1 C26_1 136(2) . . ? C9_1 C8_1 C26_1 114.1(18) . . ? C10_1 C9_1 C28_1 116.8(19) . . ? C10_1 C9_1 C8_1 134(2) . . ? C28_1 C9_1 C8_1 99.8(18) . . ? C9_1 C10_1 C11_1 118.5(8) . . ? C9_1 C10_1 C1_1 117.0(16) . . ? C11_1 C10_1 C1_1 118.4(13) . . ? C30_1 C11_1 C10_1 123.7(15) . . ? C30_1 C11_1 C12_1 115.1(14) . . ? C10_1 C11_1 C12_1 112.9(14) . . ? C13_1 C12_1 C32_1 111.0(11) . . ? C13_1 C12_1 C11_1 133.2(16) . . ? C32_1 C12_1 C11_1 103.1(12) . . ? C12_1 C13_1 C14_1 122.6(11) . . ? C12_1 C13_1 C2_1 114.1(11) . . ? C14_1 C13_1 C2_1 120.1(10) . . ? C13_1 C14_1 C34_1 121.1(9) . . ? C13_1 C14_1 C15_1 118.7(10) . . ? C34_1 C14_1 C15_1 112.3(9) . . ? C16_1 C15_1 C36_1 122.8(9) . . ? C16_1 C15_1 C14_1 122.7(8) . . ? C36_1 C15_1 C14_1 105.7(8) . . ? C15_1 C16_1 C3_1 117.3(9) . . ? C15_1 C16_1 C17_1 111.4(10) . . ? C3_1 C16_1 C17_1 124.3(10) . . ? C18_1 C17_1 C38_1 104.0(11) . . ? C18_1 C17_1 C16_1 117.6(11) . . ? C38_1 C17_1 C16_1 130.9(11) . . ? C19_1 C18_1 C17_1 117.9(12) . . ? C19_1 C18_1 C41_1 118.2(12) . . ? C17_1 C18_1 C41_1 115.4(10) . . ? C20_1 C19_1 C18_1 116.4(13) . . ? C20_1 C19_1 C4_1 114.9(13) . . ? C18_1 C19_1 C4_1 123.1(13) . . ? C19_1 C20_1 C43_1 123.2(12) . . ? C19_1 C20_1 C21_1 128.7(11) . . ? C43_1 C20_1 C21_1 97.0(13) . . ? C22_1 C21_1 C45_1 114.7(15) . . ? C22_1 C21_1 C20_1 116.8(13) . . ? C45_1 C21_1 C20_1 118.2(14) . . ? C21_1 C22_1 C5_1 116.9(15) . . ? C21_1 C22_1 C23_1 116.6(15) . . ? C5_1 C22_1 C23_1 118.2(14) . . ? C24_1 C23_1 C22_1 130.1(14) . . ? C24_1 C23_1 C7_1 115.9(14) . . ? C22_1 C23_1 C7_1 101.5(14) . . ? C23_1 C24_1 C46_1 113.3(15) . . ? C23_1 C24_1 C25_1 121.1(15) . . ? C46_1 C24_1 C25_1 121.3(15) . . ? C26_1 C25_1 C24_1 133.2(16) . . ? C26_1 C25_1 C49_1 97.4(14) . . ? C24_1 C25_1 C49_1 119.8(14) . . ? C25_1 C26_1 C27_1 151.3(17) . . ? C25_1 C26_1 C8_1 98.6(16) . . ? C27_1 C26_1 C8_1 101.1(16) . . ? C51_1 C27_1 C26_1 102.2(17) . . ? C51_1 C27_1 C28_1 136(2) . . ? C26_1 C27_1 C28_1 109.1(18) . . ? C29_1 C28_1 C9_1 124.2(19) . . ? C29_1 C28_1 C27_1 110(2) . . ? C9_1 C28_1 C27_1 115(2) . . ? C28_1 C29_1 C30_1 117.0(8) . . ? C28_1 C29_1 C53_1 117.5(19) . . ? C30_1 C29_1 C53_1 116.5(18) . . ? C11_1 C30_1 C29_1 118.6(14) . . ? C11_1 C30_1 C31_1 101.8(14) . . ? C29_1 C30_1 C31_1 129.3(18) . . ? C55_1 C31_1 C32_1 129.9(11) . . ? C55_1 C31_1 C30_1 107.0(14) . . ? C32_1 C31_1 C30_1 112.0(13) . . ? C33_1 C32_1 C31_1 109.9(10) . . ? C33_1 C32_1 C12_1 132.8(11) . . ? C31_1 C32_1 C12_1 107.9(10) . . ? C32_1 C33_1 C34_1 107.5(8) . . ? C32_1 C33_1 C57_1 127.7(10) . . ? C34_1 C33_1 C57_1 115.9(7) . . ? C14_1 C34_1 C33_1 122.0(7) . . ? C14_1 C34_1 C35_1 104.7(9) . . ? C33_1 C34_1 C35_1 125.4(8) . . ? C59_1 C35_1 C34_1 117.2(8) . . ? C59_1 C35_1 C36_1 118.4(7) . . ? C34_1 C35_1 C36_1 111.4(8) . . ? C37_1 C36_1 C15_1 122.3(10) . . ? C37_1 C36_1 C35_1 122.6(8) . . ? C15_1 C36_1 C35_1 105.9(8) . . ? C36_1 C37_1 C61_1 117.7(8) . . ? C36_1 C37_1 C38_1 124.1(10) . . ? C61_1 C37_1 C38_1 107.4(9) . . ? C17_1 C38_1 C37_1 107.4(10) . . ? C17_1 C38_1 C39_1 138.5(12) . . ? C37_1 C38_1 C39_1 100.6(9) . . ? C40_1 C39_1 C62_1 125.9(11) . . ? C40_1 C39_1 C38_1 109.3(11) . . ? C62_1 C39_1 C38_1 112.3(9) . . ? C39_1 C40_1 C65_1 109.8(13) . . ? C39_1 C40_1 C41_1 112.7(12) . . ? C65_1 C40_1 C41_1 128.9(12) . . ? C40_1 C41_1 C42_1 90.7(10) . . ? C40_1 C41_1 C18_1 134.3(10) . . ? C42_1 C41_1 C18_1 121.3(9) . . ? C43_1 C42_1 C41_1 112.5(11) . . ? C43_1 C42_1 C66_1 125.6(13) . . ? C41_1 C42_1 C66_1 115.2(11) . . ? C42_1 C43_1 C20_1 126.3(14) . . ? C42_1 C43_1 C44_1 110.7(12) . . ? C20_1 C43_1 C44_1 115.4(13) . . ? C45_1 C44_1 C68_1 116.8(15) . . ? C45_1 C44_1 C43_1 106.5(12) . . ? C68_1 C44_1 C43_1 123.5(13) . . ? C44_1 C45_1 C46_1 123.4(13) . . ? C44_1 C45_1 C21_1 102.0(14) . . ? C46_1 C45_1 C21_1 128.3(13) . . ? C47_1 C46_1 C45_1 116.5(14) . . ? C47_1 C46_1 C24_1 119.3(15) . . ? C45_1 C46_1 C24_1 115.4(13) . . ? C46_1 C47_1 C69_1 122.7(15) . . ? C46_1 C47_1 C48_1 119.4(13) . . ? C69_1 C47_1 C48_1 109.2(11) . . ? C49_1 C48_1 C47_1 125.0(13) . . ? C49_1 C48_1 C71_1 115.5(13) . . ? C47_1 C48_1 C71_1 112.2(12) . . ? C50_1 C49_1 C48_1 118.3(13) . . ? C50_1 C49_1 C25_1 122.3(14) . . ? C48_1 C49_1 C25_1 114.5(13) . . ? C49_1 C50_1 C73_1 123.8(13) . . ? C49_1 C50_1 C51_1 125.0(14) . . ? C73_1 C50_1 C51_1 98.9(13) . . ? C27_1 C51_1 C52_1 110.5(14) . . ? C27_1 C51_1 C50_1 120.3(17) . . ? C52_1 C51_1 C50_1 118.5(14) . . ? C51_1 C52_1 C53_1 122.3(14) . . ? C51_1 C52_1 C74_1 102.3(13) . . ? C53_1 C52_1 C74_1 124.6(11) . . ? C54_1 C53_1 C52_1 111.5(8) . . ? C54_1 C53_1 C29_1 117.9(14) . . ? C52_1 C53_1 C29_1 122.4(15) . . ? C53_1 C54_1 C76_1 123.8(12) . . ? C53_1 C54_1 C55_1 119.2(12) . . ? C76_1 C54_1 C55_1 107.9(11) . . ? C31_1 C55_1 C54_1 129.3(13) . . ? C31_1 C55_1 C56_1 114.8(11) . . ? C54_1 C55_1 C56_1 104.8(10) . . ? C77_1 C56_1 C57_1 119.6(8) . . ? C77_1 C56_1 C55_1 109.8(11) . . ? C57_1 C56_1 C55_1 120.0(9) . . ? C58_1 C57_1 C56_1 118.1(8) . . ? C58_1 C57_1 C33_1 118.4(8) . . ? C56_1 C57_1 C33_1 116.3(8) . . ? C57_1 C58_1 C79_1 118.9(9) . . ? C57_1 C58_1 C59_1 123.1(7) . . ? C79_1 C58_1 C59_1 107.4(6) . . ? C35_1 C59_1 C58_1 119.5(7) . . ? C35_1 C59_1 C60_1 118.3(8) . . ? C58_1 C59_1 C60_1 109.9(7) . . ? C61_1 C60_1 C59_1 123.1(8) . . ? C61_1 C60_1 C80_1 120.5(8) . . ? C59_1 C60_1 C80_1 105.5(7) . . ? C60_1 C61_1 C62_1 119.1(8) . . ? C60_1 C61_1 C37_1 119.6(8) . . ? C62_1 C61_1 C37_1 114.4(8) . . ? C63_1 C62_1 C61_1 121.4(8) . . ? C63_1 C62_1 C39_1 121.3(10) . . ? C61_1 C62_1 C39_1 104.4(9) . . ? C62_1 C63_1 C64_1 112.8(10) . . ? C62_1 C63_1 C81_1 120.0(9) . . ? C64_1 C63_1 C81_1 119.5(10) . . ? C63_1 C64_1 C65_1 120.8(10) . . ? C63_1 C64_1 C84_1 121.9(8) . . ? C65_1 C64_1 C84_1 110.0(9) . . ? C40_1 C65_1 C64_1 127.1(12) . . ? C40_1 C65_1 C66_1 99.6(11) . . ? C64_1 C65_1 C66_1 123.4(10) . . ? C67_1 C66_1 C65_1 120.2(11) . . ? C67_1 C66_1 C42_1 122.3(12) . . ? C65_1 C66_1 C42_1 103.8(10) . . ? C66_1 C67_1 C85_1 120.1(14) . . ? C66_1 C67_1 C68_1 115.4(14) . . ? C85_1 C67_1 C68_1 119.9(14) . . ? C69_1 C68_1 C67_1 114.2(13) . . ? C69_1 C68_1 C44_1 118.8(15) . . ? C67_1 C68_1 C44_1 120.3(14) . . ? C68_1 C69_1 C47_1 121.2(13) . . ? C68_1 C69_1 C70_1 124.5(12) . . ? C47_1 C69_1 C70_1 101.6(11) . . ? C86_1 C70_1 C71_1 112.7(12) . . ? C86_1 C70_1 C69_1 120.1(13) . . ? C71_1 C70_1 C69_1 116.6(12) . . ? C70_1 C71_1 C72_1 128.6(13) . . ? C70_1 C71_1 C48_1 100.2(11) . . ? C72_1 C71_1 C48_1 122.3(13) . . ? C73_1 C72_1 C71_1 119.3(15) . . ? C73_1 C72_1 C88_1 117.2(12) . . ? C71_1 C72_1 C88_1 115.9(14) . . ? C72_1 C73_1 C50_1 118.4(14) . . ? C72_1 C73_1 C74_1 122.3(14) . . ? C50_1 C73_1 C74_1 111.7(13) . . ? C75_1 C74_1 C52_1 121.2(10) . . ? C75_1 C74_1 C73_1 120.8(13) . . ? C52_1 C74_1 C73_1 108.3(13) . . ? C74_1 C75_1 C76_1 114.3(8) . . ? C74_1 C75_1 C89_1 121.8(13) . . ? C76_1 C75_1 C89_1 119.7(13) . . ? C75_1 C76_1 C77_1 119.7(12) . . ? C75_1 C76_1 C54_1 122.1(12) . . ? C77_1 C76_1 C54_1 110.5(10) . . ? C56_1 C77_1 C76_1 106.8(10) . . ? C56_1 C77_1 C78_1 120.9(9) . . ? C76_1 C77_1 C78_1 123.0(11) . . ? C79_1 C78_1 C77_1 117.7(9) . . ? C79_1 C78_1 C90_1 120.6(10) . . ? C77_1 C78_1 C90_1 116.8(11) . . ? C78_1 C79_1 C58_1 122.6(8) . . ? C78_1 C79_1 C80_1 120.5(8) . . ? C58_1 C79_1 C80_1 109.0(8) . . ? C81_1 C80_1 C79_1 121.7(9) . . ? C81_1 C80_1 C60_1 121.1(8) . . ? C79_1 C80_1 C60_1 108.1(6) . . ? C80_1 C81_1 C82_1 120.0(9) . . ? C80_1 C81_1 C63_1 115.9(10) . . ? C82_1 C81_1 C63_1 119.0(10) . . ? C83_1 C82_1 C81_1 118.4(10) . . ? C83_1 C82_1 C90_1 119.0(10) . . ? C81_1 C82_1 C90_1 119.9(9) . . ? C82_1 C83_1 C87_1 121.6(7) . . ? C82_1 C83_1 C84_1 122.7(9) . . ? C87_1 C83_1 C84_1 108.3(9) . . ? C85_1 C84_1 C64_1 125.9(9) . . ? C85_1 C84_1 C83_1 109.6(10) . . ? C64_1 C84_1 C83_1 117.3(7) . . ? C67_1 C85_1 C84_1 119.2(13) . . ? C67_1 C85_1 C86_1 122.9(14) . . ? C84_1 C85_1 C86_1 105.4(11) . . ? C70_1 C86_1 C87_1 124.5(13) . . ? C70_1 C86_1 C85_1 117.3(13) . . ? C87_1 C86_1 C85_1 110.5(11) . . ? C88_1 C87_1 C83_1 119.8(9) . . ? C88_1 C87_1 C86_1 124.3(12) . . ? C83_1 C87_1 C86_1 106.0(10) . . ? C87_1 C88_1 C89_1 119.5(11) . . ? C87_1 C88_1 C72_1 113.2(12) . . ? C89_1 C88_1 C72_1 121.7(12) . . ? C90_1 C89_1 C88_1 119.7(6) . . ? C90_1 C89_1 C75_1 120.9(12) . . ? C88_1 C89_1 C75_1 115.5(13) . . ? C89_1 C90_1 C82_1 120.1(9) . . ? C89_1 C90_1 C78_1 119.8(11) . . ? C82_1 C90_1 C78_1 117.2(11) . . ? C6_2 C1_2 C2_2 117.4 . . ? C6_2 C1_2 C10_2 116.9 . . ? C2_2 C1_2 C10_2 121.6 . . ? C3_2 C2_2 C1_2 121.1 . . ? C3_2 C2_2 C13_2 119.7 . . ? C1_2 C2_2 C13_2 116.6 . . ? C2_2 C3_2 C4_2 120.2 . . ? C2_2 C3_2 C16_2 120.4 . . ? C4_2 C3_2 C16_2 117.4 . . ? C5_2 C4_2 C3_2 117.4 . . ? C5_2 C4_2 C19_2 117.6 . . ? C3_2 C4_2 C19_2 121.7 . . ? C4_2 C5_2 C6_2 122.1 . . ? C4_2 C5_2 C22_2 122.0 . . ? C6_2 C5_2 C22_2 107.0 . . ? C1_2 C6_2 C5_2 121.4 . . ? C1_2 C6_2 C7_2 121.9 . . ? C5_2 C6_2 C7_2 107.5 . . ? C8_2 C7_2 C23_2 119.1 . . ? C8_2 C7_2 C6_2 120.4 . . ? C23_2 C7_2 C6_2 109.2 . . ? C7_2 C8_2 C26_2 119.7 . . ? C7_2 C8_2 C9_2 119.1 . . ? C26_2 C8_2 C9_2 109.7 . . ? C10_2 C9_2 C28_2 121.8 . . ? C10_2 C9_2 C8_2 120.3 . . ? C28_2 C9_2 C8_2 107.8 . . ? C11_2 C10_2 C9_2 114.7 . . ? C11_2 C10_2 C1_2 119.1 . . ? C9_2 C10_2 C1_2 120.4 . . ? C10_2 C11_2 C30_2 122.7 . . ? C10_2 C11_2 C12_2 120.0 . . ? C30_2 C11_2 C12_2 108.9 . . ? C13_2 C12_2 C32_2 122.1 . . ? C13_2 C12_2 C11_2 120.6 . . ? C32_2 C12_2 C11_2 108.4 . . ? C14_2 C13_2 C12_2 114.9 . . ? C14_2 C13_2 C2_2 119.3 . . ? C12_2 C13_2 C2_2 121.1 . . ? C13_2 C14_2 C34_2 122.0 . . ? C13_2 C14_2 C15_2 120.4 . . ? C34_2 C14_2 C15_2 109.4 . . ? C16_2 C15_2 C14_2 121.3 . . ? C16_2 C15_2 C36_2 123.1 . . ? C14_2 C15_2 C36_2 106.7 . . ? C15_2 C16_2 C17_2 117.7 . . ? C15_2 C16_2 C3_2 118.2 . . ? C17_2 C16_2 C3_2 120.8 . . ? C38_2 C17_2 C18_2 117.8 . . ? C38_2 C17_2 C16_2 118.2 . . ? C18_2 C17_2 C16_2 120.1 . . ? C41_2 C18_2 C19_2 118.0 . . ? C41_2 C18_2 C17_2 118.6 . . ? C19_2 C18_2 C17_2 119.4 . . ? C20_2 C19_2 C18_2 117.6 . . ? C20_2 C19_2 C4_2 118.6 . . ? C18_2 C19_2 C4_2 119.6 . . ? C19_2 C20_2 C21_2 122.0 . . ? C19_2 C20_2 C43_2 122.4 . . ? C21_2 C20_2 C43_2 105.2 . . ? C22_2 C21_2 C20_2 119.1 . . ? C22_2 C21_2 C45_2 119.6 . . ? C20_2 C21_2 C45_2 109.7 . . ? C21_2 C22_2 C23_2 120.1 . . ? C21_2 C22_2 C5_2 119.6 . . ? C23_2 C22_2 C5_2 109.3 . . ? C24_2 C23_2 C7_2 122.2 . . ? C24_2 C23_2 C22_2 121.8 . . ? C7_2 C23_2 C22_2 105.3 . . ? C23_2 C24_2 C25_2 117.8 . . ? C23_2 C24_2 C46_2 117.0 . . ? C25_2 C24_2 C46_2 120.4 . . ? C26_2 C25_2 C24_2 118.6 . . ? C26_2 C25_2 C49_2 116.8 . . ? C24_2 C25_2 C49_2 119.2 . . ? C25_2 C26_2 C8_2 121.4 . . ? C25_2 C26_2 C27_2 122.7 . . ? C8_2 C26_2 C27_2 105.5 . . ? C51_2 C27_2 C26_2 119.9 . . ? C51_2 C27_2 C28_2 119.4 . . ? C26_2 C27_2 C28_2 109.2 . . ? C29_2 C28_2 C9_2 121.6 . . ? C29_2 C28_2 C27_2 121.3 . . ? C9_2 C28_2 C27_2 107.3 . . ? C28_2 C29_2 C30_2 115.2 . . ? C28_2 C29_2 C53_2 119.0 . . ? C30_2 C29_2 C53_2 118.2 . . ? C29_2 C30_2 C11_2 121.2 . . ? C29_2 C30_2 C31_2 121.6 . . ? C11_2 C30_2 C31_2 107.0 . . ? C55_2 C31_2 C30_2 119.7 . . ? C55_2 C31_2 C32_2 119.5 . . ? C30_2 C31_2 C32_2 108.2 . . ? C33_2 C32_2 C12_2 121.4 . . ? C33_2 C32_2 C31_2 121.5 . . ? C12_2 C32_2 C31_2 107.4 . . ? C34_2 C33_2 C32_2 115.1 . . ? C34_2 C33_2 C57_2 118.6 . . ? C32_2 C33_2 C57_2 118.5 . . ? C33_2 C34_2 C14_2 121.2 . . ? C33_2 C34_2 C35_2 121.4 . . ? C14_2 C34_2 C35_2 107.6 . . ? C59_2 C35_2 C34_2 119.6 . . ? C59_2 C35_2 C36_2 119.8 . . ? C34_2 C35_2 C36_2 107.4 . . ? C37_2 C36_2 C15_2 118.9 . . ? C37_2 C36_2 C35_2 120.2 . . ? C15_2 C36_2 C35_2 108.4 . . ? C36_2 C37_2 C38_2 118.8 . . ? C36_2 C37_2 C61_2 119.9 . . ? C38_2 C37_2 C61_2 108.4 . . ? C17_2 C38_2 C37_2 122.7 . . ? C17_2 C38_2 C39_2 120.8 . . ? C37_2 C38_2 C39_2 105.8 . . ? C40_2 C39_2 C38_2 119.5 . . ? C40_2 C39_2 C62_2 120.4 . . ? C38_2 C39_2 C62_2 108.8 . . ? C39_2 C40_2 C41_2 119.3 . . ? C39_2 C40_2 C65_2 120.1 . . ? C41_2 C40_2 C65_2 108.9 . . ? C18_2 C41_2 C42_2 122.4 . . ? C18_2 C41_2 C40_2 121.1 . . ? C42_2 C41_2 C40_2 105.3 . . ? C43_2 C42_2 C41_2 118.7 . . ? C43_2 C42_2 C66_2 120.4 . . ? C41_2 C42_2 C66_2 109.2 . . ? C42_2 C43_2 C20_2 119.0 . . ? C42_2 C43_2 C44_2 120.5 . . ? C20_2 C43_2 C44_2 109.2 . . ? C68_2 C44_2 C45_2 122.1 . . ? C68_2 C44_2 C43_2 120.0 . . ? C45_2 C44_2 C43_2 107.5 . . ? C46_2 C45_2 C44_2 122.5 . . ? C46_2 C45_2 C21_2 120.1 . . ? C44_2 C45_2 C21_2 107.0 . . ? C47_2 C46_2 C45_2 114.8 . . ? C47_2 C46_2 C24_2 119.2 . . ? C45_2 C46_2 C24_2 120.3 . . ? C46_2 C47_2 C69_2 122.4 . . ? C46_2 C47_2 C48_2 120.0 . . ? C69_2 C47_2 C48_2 108.5 . . ? C49_2 C48_2 C71_2 122.0 . . ? C49_2 C48_2 C47_2 121.6 . . ? C71_2 C48_2 C47_2 108.1 . . ? C48_2 C49_2 C50_2 114.8 . . ? C48_2 C49_2 C25_2 119.3 . . ? C50_2 C49_2 C25_2 119.8 . . ? C49_2 C50_2 C73_2 121.4 . . ? C49_2 C50_2 C51_2 121.5 . . ? C73_2 C50_2 C51_2 107.1 . . ? C27_2 C51_2 C50_2 119.1 . . ? C27_2 C51_2 C52_2 120.4 . . ? C50_2 C51_2 C52_2 108.5 . . ? C53_2 C52_2 C74_2 121.7 . . ? C53_2 C52_2 C51_2 121.1 . . ? C74_2 C52_2 C51_2 107.3 . . ? C54_2 C53_2 C52_2 115.0 . . ? C54_2 C53_2 C29_2 118.9 . . ? C52_2 C53_2 C29_2 118.6 . . ? C53_2 C54_2 C76_2 121.4 . . ? C53_2 C54_2 C55_2 121.5 . . ? C76_2 C54_2 C55_2 107.1 . . ? C31_2 C55_2 C56_2 119.7 . . ? C31_2 C55_2 C54_2 119.6 . . ? C56_2 C55_2 C54_2 108.2 . . ? C57_2 C56_2 C77_2 121.2 . . ? C57_2 C56_2 C55_2 121.7 . . ? C77_2 C56_2 C55_2 107.3 . . ? C56_2 C57_2 C58_2 115.1 . . ? C56_2 C57_2 C33_2 118.5 . . ? C58_2 C57_2 C33_2 118.6 . . ? C57_2 C58_2 C79_2 121.5 . . ? C57_2 C58_2 C59_2 121.2 . . ? C79_2 C58_2 C59_2 107.8 . . ? C35_2 C59_2 C60_2 119.8 . . ? C35_2 C59_2 C58_2 119.4 . . ? C60_2 C59_2 C58_2 107.5 . . ? C61_2 C60_2 C80_2 118.8 . . ? C61_2 C60_2 C59_2 120.2 . . ? C80_2 C60_2 C59_2 108.3 . . ? C60_2 C61_2 C62_2 119.0 . . ? C60_2 C61_2 C37_2 119.4 . . ? C62_2 C61_2 C37_2 108.3 . . ? C63_2 C62_2 C61_2 122.6 . . ? C63_2 C62_2 C39_2 120.0 . . ? C61_2 C62_2 C39_2 106.1 . . ? C62_2 C63_2 C81_2 118.1 . . ? C62_2 C63_2 C64_2 117.3 . . ? C81_2 C63_2 C64_2 119.9 . . ? C84_2 C64_2 C65_2 115.2 . . ? C84_2 C64_2 C63_2 118.5 . . ? C65_2 C64_2 C63_2 120.7 . . ? C64_2 C65_2 C66_2 122.3 . . ? C64_2 C65_2 C40_2 118.9 . . ? C66_2 C65_2 C40_2 107.5 . . ? C67_2 C66_2 C65_2 122.1 . . ? C67_2 C66_2 C42_2 120.1 . . ? C65_2 C66_2 C42_2 107.1 . . ? C66_2 C67_2 C85_2 114.8 . . ? C66_2 C67_2 C68_2 119.3 . . ? C85_2 C67_2 C68_2 119.0 . . ? C44_2 C68_2 C69_2 114.8 . . ? C44_2 C68_2 C67_2 119.3 . . ? C69_2 C68_2 C67_2 119.1 . . ? C68_2 C69_2 C47_2 122.5 . . ? C68_2 C69_2 C70_2 120.2 . . ? C47_2 C69_2 C70_2 107.2 . . ? C86_2 C70_2 C71_2 119.1 . . ? C86_2 C70_2 C69_2 120.7 . . ? C71_2 C70_2 C69_2 108.3 . . ? C72_2 C71_2 C48_2 121.7 . . ? C72_2 C71_2 C70_2 120.8 . . ? C48_2 C71_2 C70_2 107.6 . . ? C73_2 C72_2 C71_2 114.5 . . ? C73_2 C72_2 C88_2 119.2 . . ? C71_2 C72_2 C88_2 120.2 . . ? C72_2 C73_2 C50_2 122.4 . . ? C72_2 C73_2 C74_2 120.3 . . ? C50_2 C73_2 C74_2 108.7 . . ? C75_2 C74_2 C52_2 122.3 . . ? C75_2 C74_2 C73_2 120.6 . . ? C52_2 C74_2 C73_2 108.3 . . ? C76_2 C75_2 C74_2 114.4 . . ? C76_2 C75_2 C89_2 120.2 . . ? C74_2 C75_2 C89_2 120.5 . . ? C75_2 C76_2 C54_2 122.7 . . ? C75_2 C76_2 C77_2 120.2 . . ? C54_2 C76_2 C77_2 108.6 . . ? C78_2 C77_2 C56_2 122.4 . . ? C78_2 C77_2 C76_2 120.3 . . ? C56_2 C77_2 C76_2 108.7 . . ? C77_2 C78_2 C79_2 115.0 . . ? C77_2 C78_2 C90_2 120.3 . . ? C79_2 C78_2 C90_2 120.1 . . ? C78_2 C79_2 C58_2 121.8 . . ? C78_2 C79_2 C80_2 121.2 . . ? C58_2 C79_2 C80_2 109.0 . . ? C81_2 C80_2 C60_2 122.7 . . ? C81_2 C80_2 C79_2 120.9 . . ? C60_2 C80_2 C79_2 107.1 . . ? C80_2 C81_2 C63_2 118.2 . . ? C80_2 C81_2 C82_2 117.4 . . ? C63_2 C81_2 C82_2 120.4 . . ? C83_2 C82_2 C90_2 117.4 . . ? C83_2 C82_2 C81_2 116.9 . . ? C90_2 C82_2 C81_2 122.6 . . ? C82_2 C83_2 C87_2 121.8 . . ? C82_2 C83_2 C84_2 122.4 . . ? C87_2 C83_2 C84_2 108.2 . . ? C64_2 C84_2 C85_2 122.3 . . ? C64_2 C84_2 C83_2 120.5 . . ? C85_2 C84_2 C83_2 108.6 . . ? C67_2 C85_2 C84_2 122.3 . . ? C67_2 C85_2 C86_2 120.5 . . ? C84_2 C85_2 C86_2 107.3 . . ? C70_2 C86_2 C85_2 120.2 . . ? C70_2 C86_2 C87_2 120.4 . . ? C85_2 C86_2 C87_2 108.3 . . ? C88_2 C87_2 C83_2 121.6 . . ? C88_2 C87_2 C86_2 122.2 . . ? C83_2 C87_2 C86_2 107.4 . . ? C87_2 C88_2 C89_2 117.6 . . ? C87_2 C88_2 C72_2 116.6 . . ? C89_2 C88_2 C72_2 121.4 . . ? C90_2 C89_2 C88_2 120.3 . . ? C90_2 C89_2 C75_2 119.5 . . ? C88_2 C89_2 C75_2 117.3 . . ? C89_2 C90_2 C82_2 120.7 . . ? C89_2 C90_2 C78_2 119.4 . . ? C82_2 C90_2 C78_2 117.1 . . ? N3 Ni1 N1 178.67(9) . . ? N3 Ni1 N2 90.01(4) . 6_565 ? N1 Ni1 N2 89.97(4) . 6_565 ? N3 Ni1 N2 90.01(4) . . ? N1 Ni1 N2 89.97(4) . . ? N2 Ni1 N2 177.83(9) 6_565 . ? C91 N1 C91 104.2(2) 6_565 . ? C91 N1 Ni1 127.88(11) 6_565 . ? C91 N1 Ni1 127.88(11) . . ? C94 N2 C97 104.14(17) . . ? C94 N2 Ni1 127.90(13) . . ? C97 N2 Ni1 127.96(13) . . ? C99 N3 C99 104.1(2) . 6_565 ? C99 N3 Ni1 127.91(11) . . ? C99 N3 Ni1 127.91(11) 6_565 . ? N1 C91 C93 125.25(17) . . ? N1 C91 C92 111.52(18) . . ? C93 C91 C92 123.22(18) . . ? C92 C92 C91 106.36(12) 6_565 . ? C92 C92 C101 128.58(13) 6_565 . ? C91 C92 C101 125.0(2) . . ? C91 C93 C94 123.78(18) . . ? C91 C93 H93 118.1 . . ? C94 C93 H93 118.1 . . ? N2 C94 C93 125.19(18) . . ? N2 C94 C95 111.63(17) . . ? C93 C94 C95 123.18(19) . . ? C96 C95 C94 106.15(17) . . ? C96 C95 C103 128.9(2) . . ? C94 C95 C103 124.94(19) . . ? C95 C96 C97 106.25(17) . . ? C95 C96 C105 128.98(19) . . ? C97 C96 C105 124.76(19) . . ? N2 C97 C98 124.84(18) . . ? N2 C97 C96 111.83(17) . . ? C98 C97 C96 123.33(19) . . ? C99 C98 C97 123.95(18) . . ? C99 C98 H98 118.0 . . ? C97 C98 H98 118.0 . . ? C98 C99 N3 125.30(17) . . ? C98 C99 C100 123.06(18) . . ? N3 C99 C100 111.62(18) . . ? C100 C100 C99 106.35(12) 6_565 . ? C100 C100 C107 128.75(12) 6_565 . ? C99 C100 C107 124.7(2) . . ? C92 C101 C102 112.93(19) . . ? C92 C101 H10B 109.0 . . ? C102 C101 H10B 109.0 . . ? C92 C101 H10C 109.0 . . ? C102 C101 H10C 109.0 . . ? H10B C101 H10C 107.8 . . ? C101 C102 H10D 109.5 . . ? C101 C102 H10E 109.5 . . ? H10D C102 H10E 109.5 . . ? C101 C102 H10F 109.5 . . ? H10D C102 H10F 109.5 . . ? H10E C102 H10F 109.5 . . ? C95 C103 C104 113.0(2) . . ? C95 C103 H10G 109.0 . . ? C104 C103 H10G 109.0 . . ? C95 C103 H10H 109.0 . . ? C104 C103 H10H 109.0 . . ? H10G C103 H10H 107.8 . . ? C103 C104 H10I 109.5 . . ? C103 C104 H10J 109.5 . . ? H10I C104 H10J 109.5 . . ? C103 C104 H10K 109.5 . . ? H10I C104 H10K 109.5 . . ? H10J C104 H10K 109.5 . . ? C96 C105 C106 112.8(2) . . ? C96 C105 H10L 109.0 . . ? C106 C105 H10L 109.0 . . ? C96 C105 H10M 109.0 . . ? C106 C105 H10M 109.0 . . ? H10L C105 H10M 107.8 . . ? C105 C106 H10N 109.5 . . ? C105 C106 H10O 109.5 . . ? H10N C106 H10O 109.5 . . ? C105 C106 H10P 109.5 . . ? H10N C106 H10P 109.5 . . ? H10O C106 H10P 109.5 . . ? C100 C107 C108 111.64(18) . . ? C100 C107 H10Q 109.3 . . ? C108 C107 H10Q 109.3 . . ? C100 C107 H10R 109.3 . . ? C108 C107 H10R 109.3 . . ? H10Q C107 H10R 108.0 . . ? C107 C108 H10S 109.5 . . ? C107 C108 H10T 109.5 . . ? H10S C108 H10T 109.5 . . ? C107 C108 H10U 109.5 . . ? H10S C108 H10U 109.5 . . ? H10T C108 H10U 109.5 . . ? C110 C109 C114 118.3 . . ? C110 C109 C115 119.9 . . ? C114 C109 C115 121.8 . . ? C109 C110 C111 120.6 . . ? C109 C110 H110 119.7 . . ? C111 C110 H110 119.7 . . ? C112 C111 C110 120.3 . . ? C112 C111 H111 119.9 . . ? C110 C111 H111 119.9 . . ? C113 C112 C111 119.8 . . ? C113 C112 H112 120.1 . . ? C111 C112 H112 120.1 . . ? C112 C113 C114 120.3 . . ? C112 C113 H113 119.9 . . ? C114 C113 H113 119.9 . . ? C113 C114 C109 120.8 . . ? C113 C114 H114 119.6 . . ? C109 C114 H114 119.6 . . ? C117 C116 C121 117.6 . . ? C117 C116 C122 119.2 . . ? C121 C116 C122 117.5 . . ? C116 C117 C118 120.6 . . ? C116 C117 H117 119.7 . . ? C118 C117 H117 119.7 . . ? C117 C118 C119 119.5 . . ? C117 C118 H118 120.3 . . ? C119 C118 H118 120.3 . . ? C120 C119 C118 119.0 . . ? C120 C119 H119 120.5 . . ? C118 C119 H119 120.5 . . ? C119 C120 C121 120.3 . . ? C119 C120 H120 119.9 . . ? C121 C120 H120 119.9 . . ? C120 C121 C116 120.0 . . ? C120 C121 H121 120.0 . . ? C116 C121 H121 120.0 . . ? C116 C122 H12A 109.5 . . ? C116 C122 H12B 109.5 . . ? H12A C122 H12B 109.5 . . ? C116 C122 H12C 109.5 . . ? H12A C122 H12C 109.5 . . ? H12B C122 H12C 109.5 . . ? C128 C123 C124 118.3 . . ? C128 C123 C129 119.9 . . ? C124 C123 C129 121.8 . . ? C125 C124 C123 120.8 . . ? C125 C124 H124 119.6 . . ? C123 C124 H124 119.6 . . ? C126 C125 C124 120.3 . . ? C126 C125 H125 119.9 . . ? C124 C125 H125 119.9 . . ? C125 C126 C127 119.7 . . ? C125 C126 H126 120.1 . . ? C127 C126 H126 120.1 . . ? C126 C127 C128 120.3 . . ? C126 C127 H127 119.9 . . ? C128 C127 H127 119.9 . . ? C123 C128 C127 120.6 . . ? C123 C128 H128 119.7 . . ? C127 C128 H128 119.7 . . ? C123 C129 H12D 109.5 . . ? C123 C129 H12E 109.5 . . ? H12D C129 H12E 109.5 . . ? C123 C129 H12F 109.5 . . ? H12D C129 H12F 109.5 . . ? H12E C129 H12F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 34.88 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.661 _refine_diff_density_min -0.540 _refine_diff_density_rms 0.097 #data_extra ##TrackingRef '- IsomerII_with_res.cif' #_publ_section_shelx_file #; #TITL bqm31 in C2/m C90 NiOEP toluene C1 (90:32) isomer ALS data #CELL 0.7749 25.2727 15.3277 20.9562 90.000 95.162 90.000 #ZERR 4.00 0.0008 0.0005 0.0007 0.000 0.002 0.000 #LATT 7 #SYMM -X, Y, -Z #SFAC C H N NI #DISP C -0.00202 0.00197 13.60 #DISP H 0.00000 0.00000 0.67 #DISP N -0.00306 0.00403 23.92 #DISP Ni 0.19064 1.30243 5779.11 #UNIT 560 240 16 4 #TEMP -173 #omit 1 1 1 #omit 1 1 0 #omit 2 0 0 #omit 0 0 1 #l.s. 24 #acta #bond $H #FLAT c116 > C122 #isor_C90 0.005 C26 C27 #simu_C90 0.01 c1 > c90 #DFIX_C90 1.46 0.02 C1 C2 C3 C4 C4 C5 C5 C6 C6 C7 C8 C9 C11 C12 C14 C15 = #C17 C18 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 C27 C28 C30 C31 = #C31 C32 C34 C35 C35 C36 C37 C38 C38 C39 C40 C41 C41 C42 C43 C44 = #C47 C48 C50 C51 C51 C52 C54 C55 C55 C56 C58 C59 C59 C60 C61 C62 = #C63 C64 C67 C68 C69 C70 C70 C71 C73 C74 C76 C77 C79 C80 = #C81 C82 C83 C84 C85 C86 C86 C87 C88 C89 C16 C17 #DFIX_C90 1.46 0.02 C1 C10 C2 C13 C3 C16 C4 C19 C5 C22 C7 C23 C8 C26 = #C12 C32 C15 C36 C20 C43 C21 C45 C24 C46 C25 C49 C29 C53 C33 C57 = #C37 C61 C39 C62 C40 C65 C42 C66 C60 C80 C63 C81 C64 C84 C72 C88 = #C75 C89 C9 C28 C83 C84 C47 C48 C86 C85 C86 C87 C70 C71 C70 C69 = #C78 C90 #DFIX_C90 1.38 0.02 C21 C22 C36 C37 C39 C40 C60 C61 = #C27 C51 C31 C55 C35 C59 C42 C43 C70 C86 C7 C8 C70 C86 #DFIX_C90 1.43 0.02 C2 C3 C44 C45 C84 C85 C89 C90 = #C11 C30 C14 C34 C47 C69 C48 C71 C50 C73 C52 C74 C54 C76 C56 C77 = #C58 C79 C65 C66 C85 C67 C69 C68 C87 C88 C71 C72 = #C85 C84 C83 C87 C71 C48 C69 C47 #DFIX_C90 1.40 0.02 C9 C10 C10 C11 C12 C13 C13 C14 C15 C16 C19 C20 C23 C24 = #C28 C29 C29 C30 C32 C33 C33 C34 C45 C46 C46 C47 C48 C49 C49 C50 = #C52 C53 C53 C54 C56 C57 C57 C58 C62 C63 C64 C65 C75 C76 C77 C78 = #C78 C79 C80 C81 C82 C83 C87 C88 C25 C26 C66 C67 #DFIX_C90 1.40 0.02 C6 C1 C17 C38 C18 C41 C44 C68 C67 C85 #DFIX_C90 2.34 0.04 C40 C66 #DFIX_C90 2.44 0.04 C39 C65 #dfix_C90 2.49 0.04 C69 C67 C68 C85 C87 C72 C71 C88 C66 C68 #dfix_C90 2.45 0.04 C86 C71 C70 C87 C69 C86 C70 C85 C8 C6 #dfix_C90 2.37 0.04 C85 C87 C69 C71 #dfix_C90 2.33 0.04 C86 C83 C86 C84 C70 C47 C70 C48 #DFIX_C90 2.25 0.04 C38 C40 C41 C17 #DFIX_C90 2.45 0.04 C38 C18 C41 C39 #WGHT 0.138600 11.811707 #FVAR 0.07019 #PART -1 #RESI 1 C90 #C1 1 0.157414 0.486311 0.821857 10.39000 0.06390 0.06422 = #0.08104 -0.00517 0.02700 0.02547 #C2 1 0.176789 0.407268 0.853998 10.39000 0.04600 0.06042 = #0.07045 0.01036 0.02054 0.00646 #C3 1 0.204528 0.412652 0.915314 10.39000 0.06413 0.05713 = #0.06110 0.00043 0.03245 -0.00637 #C4 1 0.211176 0.493937 0.946237 10.39000 0.07793 0.07864 = #0.06427 -0.02667 0.04239 0.00470 #C5 1 0.187710 0.569869 0.914146 10.39000 0.08443 0.07578 = #0.10696 -0.03185 0.05070 0.00682 #C6 1 0.161848 0.566722 0.849070 10.39000 0.08684 0.06363 = #0.10086 -0.01916 0.04057 0.03615 #C7 1 0.171032 0.650100 0.813931 10.39000 0.08379 0.06669 = #0.13065 -0.02044 0.01976 0.04061 #C8 1 0.175986 0.660489 0.749119 10.39000 0.06511 0.07163 = #0.11031 -0.00137 0.00418 0.03569 #C9 1 0.156629 0.576542 0.723253 10.39000 0.05429 0.07240 = #0.08770 0.00911 -0.00536 0.03160 #C10 1 0.149147 0.493643 0.750014 10.39000 0.04445 0.05871 = #0.08373 0.00718 0.01455 0.01832 #C11 1 0.158144 0.419128 0.712930 10.39000 0.02844 0.05118 = #0.07125 -0.00287 -0.00639 -0.00622 #C12 1 0.170792 0.342576 0.751389 10.39000 0.03087 0.04209 = #0.09094 0.00262 -0.00738 -0.01674 #C13 1 0.185145 0.330600 0.813977 10.39000 0.03782 0.05161 = #0.08439 0.01883 0.01027 -0.01323 #C14 1 0.220123 0.265200 0.836556 10.39000 0.04623 0.03578 = #0.08826 0.01216 0.00863 -0.01412 #C15 1 0.246552 0.272991 0.901248 10.39000 0.05295 0.04584 = #0.07848 0.03510 0.01174 -0.01713 #C16 1 0.240091 0.345451 0.940361 10.39000 0.06652 0.06843 = #0.05484 0.03523 0.00232 -0.01767 #C17 1 0.288430 0.361318 0.985046 10.39000 0.10789 0.10144 = #0.03049 0.02385 0.00789 0.00536 #C18 1 0.296396 0.447404 1.010376 10.39000 0.11089 0.11015 = #0.02754 -0.00866 0.01163 0.00304 #C19 1 0.257934 0.511060 0.992112 10.39000 0.08843 0.10216 = #0.05474 -0.02504 0.02953 0.00448 #C20 1 0.274671 0.595844 0.994749 10.39000 0.05847 0.10963 = #0.07242 -0.06227 0.02629 -0.01742 #C21 1 0.255328 0.669901 0.954626 10.39000 0.08652 0.09057 = #0.11497 -0.06134 0.03775 -0.00812 #C22 1 0.210671 0.656542 0.914707 10.39000 0.10225 0.08546 = #0.13038 -0.04932 0.04464 0.01267 #C23 1 0.205954 0.706232 0.855469 10.39000 0.08221 0.06261 = #0.13531 -0.02829 0.02918 0.03522 #C24 1 0.244265 0.752391 0.825536 10.39000 0.08355 0.05809 = #0.13115 -0.01899 0.02546 0.03115 #C25 1 0.244511 0.752433 0.756221 10.39000 0.09546 0.05639 = #0.12273 0.00711 0.01069 0.03732 #C26 1 0.216152 0.706719 0.708095 10.39000 0.09190 0.07198 = #0.10143 0.01291 -0.00005 0.02247 #C27 1 0.213615 0.650930 0.652476 10.39000 0.08184 0.06894 = #0.07604 0.01740 -0.00786 0.00503 #C28 1 0.178210 0.578662 0.661844 10.39000 0.06092 0.07267 = #0.06793 0.01107 -0.01937 0.01919 #C29 1 0.195023 0.504434 0.629774 10.39000 0.05892 0.05890 = #0.04603 0.01021 -0.02515 -0.00787 #C30 1 0.181377 0.422103 0.654251 10.39000 0.03645 0.05255 = #0.05228 -0.01269 -0.01833 -0.00887 #C31 1 0.210414 0.341631 0.655804 10.39000 0.04355 0.03839 = #0.06941 -0.02262 -0.02292 -0.01370 #C32 1 0.204105 0.292817 0.712617 10.39000 0.02692 0.02714 = #0.09828 -0.01332 -0.01353 -0.01930 #C33 1 0.249462 0.239532 0.727776 10.39000 0.03610 0.03887 = #0.08087 -0.02419 -0.00930 -0.01424 #C34 1 0.251691 0.219941 0.794594 10.39000 0.04024 0.02462 = #0.08128 0.00342 -0.00622 -0.00669 #C35 1 0.298454 0.194934 0.834034 10.39000 0.04170 0.04163 = #0.08166 0.00587 0.00504 -0.00294 #C36 1 0.297092 0.227129 0.899908 10.39000 0.05202 0.06019 = #0.06322 0.02690 0.01036 0.00196 #C37 1 0.341625 0.252152 0.936631 10.39000 0.06326 0.08239 = #0.05523 0.03227 0.00834 0.00618 #C38 1 0.343117 0.324720 0.986082 10.39000 0.11502 0.10658 = #0.03442 0.03516 0.02027 0.03477 #C39 1 0.401362 0.358407 0.983502 10.39000 0.10539 0.10088 = #0.03818 0.02125 -0.01570 0.03974 #C40 1 0.404071 0.442768 1.001956 10.39000 0.09454 0.14237 = #0.04234 0.01155 -0.02432 0.03236 #C41 1 0.353248 0.475701 1.022170 10.39000 0.09564 0.14416 = #0.02012 -0.01316 0.00482 0.04099 #C42 1 0.369516 0.567084 1.010036 10.39000 0.05453 0.17704 = #0.04682 -0.04405 -0.00851 -0.00563 #C43 1 0.328919 0.620063 1.001236 10.39000 0.07967 0.12429 = #0.08550 -0.07649 0.01204 -0.01468 #C44 1 0.342796 0.698453 0.963156 10.39000 0.09834 0.07123 = #0.12218 -0.06624 0.00915 -0.02054 #C45 1 0.294590 0.727305 0.929082 10.39000 0.09195 0.06927 = #0.12970 -0.06648 0.03141 -0.00773 #C46 1 0.292305 0.768595 0.866941 10.39000 0.08835 0.05507 = #0.13815 -0.03950 0.03656 -0.00124 #C47 1 0.339496 0.778039 0.840498 10.39000 0.09499 0.05044 = #0.14950 -0.03274 0.03902 -0.02059 #C48 1 0.340785 0.769163 0.771975 10.39000 0.11264 0.04346 = #0.13030 -0.00871 0.02638 -0.01915 #C49 1 0.295072 0.755553 0.727217 10.39000 0.09912 0.04531 = #0.12298 0.01988 0.01631 0.00340 #C50 1 0.302262 0.714600 0.669581 10.39000 0.10274 0.03700 = #0.09348 0.03300 -0.00250 -0.01637 #C51 1 0.262037 0.660729 0.632463 10.39000 0.09500 0.05123 = #0.07140 0.03251 -0.01211 -0.02088 #C52 1 0.278047 0.585547 0.605159 10.39000 0.07908 0.06300 = #0.04686 0.04029 -0.00996 -0.01877 #C53 1 0.246619 0.509739 0.601375 10.39000 0.07674 0.06892 = #0.02726 0.01374 -0.00844 -0.01499 #C54 1 0.276636 0.437303 0.601835 10.39000 0.06458 0.10657 = #0.02618 -0.01436 0.00375 -0.01692 #C55 1 0.255422 0.355970 0.623995 10.39000 0.05906 0.08437 = #0.04282 -0.02526 -0.02075 -0.01494 #C56 1 0.303698 0.303880 0.649172 10.39000 0.04482 0.08793 = #0.04457 -0.03727 -0.00499 -0.00564 #C57 1 0.300113 0.243544 0.700552 10.39000 0.03801 0.04345 = #0.05671 -0.02724 -0.00729 -0.00362 #C58 1 0.347138 0.224967 0.741008 10.39000 0.03518 0.03735 = #0.06371 -0.02813 0.00254 -0.00539 #C59 1 0.346537 0.197806 0.806339 10.39000 0.03989 0.03724 = #0.06584 -0.00238 -0.00400 -0.00022 #C60 1 0.392691 0.231690 0.844058 10.39000 0.03284 0.04750 = #0.05466 0.00055 0.00095 0.00269 #C61 1 0.392038 0.256078 0.905743 10.39000 0.04433 0.06599 = #0.03878 0.00503 -0.00201 0.01469 #C62 1 0.427234 0.320238 0.930238 10.39000 0.04357 0.05896 = #0.04823 0.01070 -0.01643 0.01635 #C63 1 0.455159 0.371495 0.890299 10.39000 0.03161 0.06381 = #0.05752 0.01020 -0.01459 0.00318 #C64 1 0.464652 0.456441 0.914374 10.39000 0.03270 0.07620 = #0.05188 -0.00161 -0.01851 -0.01038 #C65 1 0.441166 0.485615 0.969987 10.39000 0.05276 0.14662 = #0.04665 -0.00534 -0.02687 -0.00513 #C66 1 0.423760 0.577112 0.979074 10.39000 0.05699 0.16439 = #0.04102 -0.03229 -0.02002 -0.01923 #C67 1 0.430906 0.635550 0.936116 10.39000 0.06673 0.11388 = #0.12036 -0.04799 -0.01680 -0.03027 #C68 1 0.391141 0.704678 0.929648 10.39000 0.08883 0.08585 = #0.15032 -0.06697 0.00066 -0.02585 #C69 1 0.388914 0.748873 0.871679 10.39000 0.08494 0.06678 = #0.13983 -0.05508 0.02572 -0.03201 #C70 1 0.417829 0.722480 0.816593 10.39000 0.08074 0.07137 = #0.12244 -0.03267 0.02606 -0.04075 #C71 1 0.389624 0.728961 0.755111 10.39000 0.08940 0.05163 = #0.11387 -0.00479 0.03045 -0.04016 #C72 1 0.390996 0.671572 0.701594 10.39000 0.07927 0.06193 = #0.06679 0.02071 0.01501 -0.03409 #C73 1 0.348082 0.666242 0.658302 10.39000 0.09476 0.06179 = #0.07200 0.04013 0.00875 -0.02904 #C74 1 0.334711 0.586715 0.621832 10.39000 0.07160 0.06504 = #0.04491 0.03078 -0.00034 -0.02382 #C75 1 0.362135 0.512280 0.634462 10.39000 0.06550 0.09085 = #0.03294 0.00995 0.01773 -0.01789 #C76 1 0.333627 0.436504 0.617921 10.39000 0.05351 0.10870 = #0.02888 -0.01479 0.02010 -0.01632 #C77 1 0.350054 0.355204 0.646927 10.39000 0.04627 0.09701 = #0.02894 -0.03023 0.01508 -0.00828 #C78 1 0.393323 0.347910 0.695802 10.39000 0.03079 0.07198 = #0.03796 -0.02159 0.01641 -0.00609 #C79 1 0.392750 0.279485 0.737339 10.39000 0.02662 0.04675 = #0.05717 -0.02696 0.01743 -0.00731 #C80 1 0.421415 0.284188 0.799342 10.39000 0.02317 0.05266 = #0.05081 -0.01115 0.01297 0.00928 #C81 1 0.448876 0.357000 0.819537 10.39000 0.03203 0.06236 = #0.05415 -0.00617 0.00092 -0.00819 #C82 1 0.450965 0.430944 0.777349 10.39000 0.02459 0.06423 = #0.05757 -0.00896 0.00916 -0.01227 #C83 1 0.467617 0.512225 0.804139 10.39000 0.03534 0.06911 = #0.07010 -0.00813 0.00688 -0.02354 #C84 1 0.472782 0.528669 0.873252 10.39000 0.03262 0.06131 = #0.06239 -0.00608 -0.00930 -0.01325 #C85 1 0.460290 0.615700 0.884927 10.39000 0.04466 0.07616 = #0.09978 -0.02630 -0.00348 -0.03122 #C86 1 0.449965 0.655817 0.821523 10.39000 0.05929 0.07494 = #0.09043 -0.04710 0.02925 -0.03487 #C87 1 0.454650 0.592270 0.772122 10.39000 0.03855 0.07202 = #0.05972 -0.02013 0.01733 -0.02936 #C88 1 0.423520 0.591769 0.712828 10.39000 0.04849 0.07679 = #0.04861 -0.01239 0.02166 -0.02792 #C89 1 0.407624 0.508459 0.682910 10.39000 0.03767 0.08049 = #0.03994 -0.00695 0.02287 -0.01922 #C90 1 0.421913 0.429292 0.714923 10.39000 0.03038 0.07491 = #0.04704 -0.01646 0.02131 -0.01655 #AFIX 6 #PART -2 #RESI 2 C90 #C1 1 0.354427 0.361975 0.671667 10.11000 0.12949 #C2 1 0.357476 0.454214 0.656579 10.11000 0.13013 #C3 1 0.396995 0.509016 0.689138 10.11000 0.12671 #C4 1 0.435890 0.472451 0.736554 10.11000 0.11680 #C5 1 0.435387 0.381788 0.745223 10.11000 0.11092 #C6 1 0.394702 0.327269 0.713703 10.11000 0.11816 #C7 1 0.384881 0.255502 0.757625 10.11000 0.12530 #C8 1 0.335634 0.218529 0.756660 10.11000 0.11997 #C9 1 0.294124 0.246224 0.707962 10.11000 0.11521 #C10 1 0.303766 0.314732 0.665229 10.11000 0.12298 #C11 1 0.258030 0.357716 0.638615 10.11000 0.12258 #C12 1 0.261642 0.447203 0.615427 10.11000 0.12370 #C13 1 0.310336 0.493138 0.623057 10.11000 0.12689 #C14 1 0.305600 0.584130 0.620553 10.11000 0.13063 #C15 1 0.347590 0.639301 0.650534 10.11000 0.13628 #C16 1 0.390674 0.603849 0.688227 10.11000 0.13537 #C17 1 0.415866 0.657652 0.739723 10.11000 0.13783 #C18 1 0.450180 0.617796 0.790984 10.11000 0.12770 #C19 1 0.461730 0.525422 0.788274 10.11000 0.11814 #C20 1 0.480835 0.483897 0.845625 10.11000 0.11232 #C21 1 0.472183 0.391664 0.856474 10.11000 0.10821 #C22 1 0.451555 0.341366 0.807039 10.11000 0.11306 #C23 1 0.414986 0.270568 0.818513 10.11000 0.12030 #C24 1 0.392438 0.261904 0.877022 10.11000 0.11013 #C25 1 0.338317 0.228253 0.875417 10.11000 0.10052 #C26 1 0.312704 0.201767 0.816343 10.11000 0.10790 #C27 1 0.255123 0.208676 0.801217 10.11000 0.10673 #C28 1 0.243997 0.236692 0.734262 10.11000 0.11045 #C29 1 0.200472 0.291408 0.715261 10.11000 0.11176 #C30 1 0.206975 0.345151 0.661516 10.11000 0.11550 #C31 1 0.177737 0.427169 0.651126 10.11000 0.11296 #C32 1 0.211823 0.489154 0.620648 10.11000 0.11510 #C33 1 0.208569 0.580134 0.631518 10.11000 0.11609 #C34 1 0.255115 0.627449 0.622638 10.11000 0.12296 #C35 1 0.265326 0.712557 0.652511 10.11000 0.13066 #C36 1 0.322888 0.721801 0.665276 10.11000 0.13137 #C37 1 0.343862 0.768878 0.717243 10.11000 0.13564 #C38 1 0.392458 0.738485 0.752182 10.11000 0.14173 #C39 1 0.390552 0.769632 0.817758 10.11000 0.14321 #C40 1 0.421376 0.730822 0.865900 10.11000 0.15080 #C41 1 0.455773 0.659027 0.851220 10.11000 0.13907 #C42 1 0.465602 0.610741 0.910644 10.11000 0.12825 #C43 1 0.478816 0.524778 0.907885 10.11000 0.12145 #C44 1 0.458335 0.461762 0.952340 10.11000 0.11942 #C45 1 0.454533 0.378763 0.920477 10.11000 0.10980 #C46 1 0.413803 0.317957 0.929840 10.11000 0.11270 #C47 1 0.381018 0.340675 0.978321 10.11000 0.11069 #C48 1 0.325367 0.311850 0.973845 10.11000 0.09226 #C49 1 0.304360 0.256464 0.924396 10.11000 0.09849 #C50 1 0.248831 0.263814 0.909080 10.11000 0.10176 #C51 1 0.223979 0.238764 0.846336 10.11000 0.10731 #C52 1 0.180261 0.299335 0.828476 10.11000 0.10717 #C53 1 0.167181 0.323475 0.763874 10.11000 0.10470 #C54 1 0.142529 0.405749 0.755014 10.11000 0.10421 #C55 1 0.146189 0.456275 0.696211 10.11000 0.10765 #C56 1 0.145973 0.549120 0.712710 10.11000 0.10844 #C57 1 0.173988 0.611269 0.679085 10.11000 0.10786 #C58 1 0.188276 0.688226 0.713514 10.11000 0.11687 #C59 1 0.232331 0.742837 0.696449 10.11000 0.12232 #C60 1 0.254994 0.785561 0.754955 10.11000 0.12951 #C61 1 0.308727 0.802957 0.763539 10.11000 0.12895 #C62 1 0.335808 0.795350 0.826851 10.11000 0.13710 #C63 1 0.310926 0.762694 0.879181 10.11000 0.13623 #C64 1 0.345011 0.725690 0.932274 10.11000 0.14190 #C65 1 0.400018 0.713591 0.927300 10.11000 0.14835 #C66 1 0.428755 0.641025 0.956357 10.11000 0.14000 #C67 1 0.404926 0.580486 0.995638 10.11000 0.13872 #C68 1 0.421200 0.488631 0.994831 10.11000 0.12591 #C69 1 0.384681 0.423289 1.010020 10.11000 0.12872 #C70 1 0.330843 0.447372 1.024329 10.11000 0.11368 #C71 1 0.294422 0.379312 0.999406 10.11000 0.10979 #C72 1 0.242798 0.400558 0.971506 10.11000 0.11691 #C73 1 0.219485 0.336835 0.930387 10.11000 0.11334 #C74 1 0.178631 0.360780 0.879697 10.11000 0.10609 #C75 1 0.164593 0.449031 0.868900 10.11000 0.11698 #C76 1 0.141806 0.467021 0.806678 10.11000 0.11500 #C77 1 0.144059 0.554948 0.780631 10.11000 0.11536 #C78 1 0.169416 0.622243 0.817382 10.11000 0.12927 #C79 1 0.186596 0.693022 0.781798 10.11000 0.12300 #C80 1 0.228843 0.751165 0.808409 10.11000 0.12753 #C81 1 0.255708 0.734821 0.868164 10.11000 0.12755 #C82 1 0.235301 0.664492 0.906692 10.11000 0.12792 #C83 1 0.266978 0.639215 0.961447 10.11000 0.12718 #C84 1 0.322290 0.668749 0.974683 10.11000 0.12937 #C85 1 0.352044 0.601124 1.008116 10.11000 0.12749 #C86 1 0.314626 0.531937 1.021076 10.11000 0.12771 #C87 1 0.262325 0.554877 0.989418 10.11000 0.12807 #C88 1 0.227276 0.491912 0.961532 10.11000 0.13034 #C89 1 0.191446 0.518198 0.907596 10.11000 0.13105 #C90 1 0.194829 0.604140 0.881265 10.11000 0.13138 #AFIX 0 #PART 0 #RESI 0 #NI1 4 0.480785 0.500000 0.580069 10.50000 0.02046 0.02260 = #0.02342 0.00000 -0.00089 0.00000 #N1 3 0.536398 0.500000 0.651588 10.50000 0.02311 0.02522 = #0.02587 0.00000 -0.00087 0.00000 #N2 3 0.479786 0.371755 0.581265 11.00000 0.02283 0.02635 = #0.02549 0.00044 -0.00015 -0.00031 #N3 3 0.423972 0.500000 0.510048 10.50000 0.02225 0.02463 = #0.02670 0.00000 0.00012 0.00000 #C91 1 0.560069 0.429003 0.682870 11.00000 0.02339 0.02993 = #0.02570 0.00061 -0.00045 0.00117 #C92 1 0.598222 0.455600 0.734861 11.00000 0.02500 0.03611 = #0.02797 0.00102 -0.00342 0.00129 #C93 1 0.548913 0.342878 0.668056 11.00000 0.02812 0.02807 = #0.02832 0.00237 -0.00227 0.00308 #AFIX 43 #H93 2 0.568623 0.299087 0.691845 11.00000 -1.20000 #AFIX 0 #C94 1 0.510768 0.316658 0.620669 11.00000 0.02717 0.02405 = #0.02804 0.00136 0.00157 0.00072 #C95 1 0.498082 0.225696 0.607159 11.00000 0.03173 0.02484 = #0.03411 0.00170 0.00340 0.00047 #C96 1 0.458632 0.225867 0.558225 11.00000 0.03043 0.02339 = #0.03515 -0.00024 0.00331 -0.00149 #C97 1 0.447918 0.316393 0.542768 11.00000 0.02453 0.02475 = #0.02954 -0.00051 0.00186 -0.00276 #C98 1 0.409750 0.343091 0.495246 11.00000 0.02481 0.02894 = #0.02911 -0.00265 0.00018 -0.00272 #AFIX 43 #H98 2 0.390290 0.299430 0.471022 11.00000 -1.20000 #AFIX 0 #C99 1 0.398306 0.429024 0.480991 11.00000 0.02162 0.02939 = #0.02633 -0.00130 -0.00009 -0.00134 #C100 1 0.355762 0.455631 0.434016 11.00000 0.02254 0.03556 = #0.02697 -0.00135 -0.00220 -0.00038 #C101 1 0.628618 0.394524 0.780618 11.00000 0.03350 0.04058 = #0.03236 0.00284 -0.00867 0.00432 #AFIX 23 #H10B 2 0.659349 0.425993 0.802380 11.00000 -1.20000 #H10C 2 0.642583 0.345735 0.756115 11.00000 -1.20000 #AFIX 0 #C102 1 0.594648 0.357159 0.831515 11.00000 0.05122 0.04745 = #0.03274 0.00699 -0.00188 0.00813 #AFIX 137 #H10D 2 0.616385 0.317940 0.859996 11.00000 -1.50000 #H10E 2 0.564596 0.324699 0.810354 11.00000 -1.50000 #H10F 2 0.581325 0.405038 0.856611 11.00000 -1.50000 #AFIX 0 #C103 1 0.524248 0.149389 0.642110 11.00000 0.04428 0.02640 = #0.04168 0.00576 0.00154 0.00393 #AFIX 23 #H10G 2 0.562963 0.160231 0.648878 11.00000 -1.20000 #H10H 2 0.518744 0.096573 0.615136 11.00000 -1.20000 #AFIX 0 #C104 1 0.502838 0.132406 0.706956 11.00000 0.07433 0.04439 = #0.05288 0.01942 0.01582 0.01087 #AFIX 137 #H10I 2 0.522275 0.083683 0.728350 11.00000 -1.50000 #H10J 2 0.464981 0.117843 0.700409 11.00000 -1.50000 #H10K 2 0.507541 0.184809 0.733655 11.00000 -1.50000 #AFIX 0 #C105 1 0.429661 0.149773 0.526011 11.00000 0.03778 0.02613 = #0.04734 -0.00324 0.00147 -0.00492 #AFIX 23 #H10L 2 0.450714 0.096045 0.535230 11.00000 -1.20000 #H10M 2 0.426604 0.159035 0.479070 11.00000 -1.20000 #AFIX 0 #C106 1 0.373859 0.136872 0.548085 11.00000 0.04902 0.04351 = #0.06644 -0.00319 0.01404 -0.01825 #AFIX 137 #H10N 2 0.356591 0.087259 0.525237 11.00000 -1.50000 #H10O 2 0.352704 0.189696 0.538826 11.00000 -1.50000 #H10P 2 0.376680 0.125429 0.594275 11.00000 -1.50000 #AFIX 0 #C107 1 0.317384 0.394478 0.398555 11.00000 0.02773 0.04141 = #0.03158 -0.00326 -0.00369 -0.00410 #AFIX 23 #H10Q 2 0.336728 0.342258 0.385385 11.00000 -1.20000 #H10R 2 0.301283 0.423516 0.359302 11.00000 -1.20000 #AFIX 0 #C108 1 0.273147 0.366063 0.439927 11.00000 0.03289 0.05541 = #0.03940 -0.00628 0.00024 -0.01367 #AFIX 137 #H10S 2 0.247045 0.330535 0.414100 11.00000 -1.50000 #H10T 2 0.255623 0.417837 0.455629 11.00000 -1.50000 #H10U 2 0.288587 0.331713 0.476412 11.00000 -1.50000 #AFIX 6 #PART -1 #C109 1 0.043652 0.544584 0.920137 10.50000 0.05545 0.07222 = #0.04943 0.01809 0.00521 0.00208 #C110 1 0.069109 0.509736 0.975755 10.50000 0.06615 0.06227 = #0.04474 0.00424 -0.00338 -0.00013 #AFIX 43 #H110 2 0.085573 0.547529 1.007540 10.50000 -1.20000 #AFIX 5 #C111 1 0.070763 0.420197 0.985422 10.50000 0.06898 0.05644 = #0.05188 0.01056 -0.00261 -0.00283 #AFIX 43 #H111 2 0.088397 0.397071 1.023672 10.50000 -1.20000 #AFIX 5 #C112 1 0.046866 0.364524 0.939641 10.50000 0.08163 0.06328 = #0.06008 0.00924 0.01423 -0.01533 #AFIX 43 #H112 2 0.047732 0.303267 0.946555 10.50000 -1.20000 #AFIX 5 #C113 1 0.021877 0.398044 0.884150 10.50000 0.07596 0.10436 = #0.04611 -0.01290 0.00468 -0.04003 #AFIX 43 #H113 2 0.005943 0.359810 0.852309 10.50000 -1.20000 #AFIX 5 #C114 1 0.019792 0.487290 0.874381 10.50000 0.05652 0.09922 = #0.04462 0.01753 -0.00495 -0.00850 #AFIX 43 #H114 2 0.001916 0.509867 0.836090 10.50000 -1.20000 #AFIX 5 #C115 1 0.041209 0.642042 0.911053 10.50000 0.08368 0.08741 = #0.06555 0.02838 0.01811 0.01953 #AFIX 137 #H11A 2 0.018073 0.667499 0.941224 10.50000 -1.50000 #H11B 2 0.026969 0.655398 0.867094 10.50000 -1.50000 #H11C 2 0.076996 0.666630 0.918933 10.50000 -1.50000 #AFIX 6 #PART -2 10.4 #C116 1 0.324775 0.010807 0.750096 10.40000 0.04439 0.02498 = #0.03053 0.00031 0.00206 0.00544 #C117 1 0.372079 -0.002232 0.787792 10.40000 0.03127 0.05822 = #0.03655 0.01920 0.00372 -0.00849 #AFIX 43 #H117 2 0.404064 -0.010808 0.768028 10.40000 -1.20000 #AFIX 5 #C118 1 0.373128 -0.002869 0.854100 10.40000 0.04259 0.08121 = #0.03674 0.01236 -0.00449 0.02132 #AFIX 43 #H118 2 0.405961 0.001558 0.879786 10.40000 -1.20000 #AFIX 5 #C119 1 0.324882 -0.010168 0.883175 10.40000 0.04789 0.06135 = #0.03478 0.00575 0.00437 0.01289 #AFIX 43 #H119 2 0.325103 -0.023844 0.927413 10.40000 -1.20000 #AFIX 5 #C120 1 0.277799 0.002816 0.846469 10.40000 0.04112 0.09074 = #0.03699 0.00362 0.01040 0.02138 #AFIX 43 #H120 2 0.245967 0.011360 0.866557 10.40000 -1.20000 #AFIX 5 #C121 1 0.276481 0.003518 0.780339 10.40000 0.03965 0.07431 = #0.03474 -0.00585 0.00459 0.01465 #AFIX 43 #H121 2 0.243468 -0.000846 0.755016 10.40000 -1.20000 #AFIX 5 #C122 1 0.322388 -0.008449 0.677918 10.40000 0.03630 0.04090 = #0.02968 -0.01335 0.00751 -0.00517 #AFIX 137 #H12A 2 0.355520 0.010623 0.661298 10.40000 -1.50000 #H12B 2 0.292398 0.023017 0.655697 10.40000 -1.50000 #H12C 2 0.317723 -0.071265 0.670736 10.40000 -1.50000 #PART 0 #AFIX 6 #Part -3 10.1 #C123 1 0.304986 -0.009550 0.813542 10.10000 10.05000 #C124 1 0.279581 -0.004022 0.751695 10.10000 10.05000 #AFIX 43 #H124 2 0.241923 -0.007080 0.745563 10.10000 -1.20000 #AFIX 5 #C125 1 0.308590 0.005853 0.699238 10.10000 10.05000 #AFIX 43 #H125 2 0.290735 0.010426 0.657502 10.10000 -1.20000 #AFIX 5 #C126 1 0.363039 0.009072 0.707233 10.10000 10.05000 #AFIX 43 #H126 2 0.382896 0.014882 0.671070 10.10000 -1.20000 #AFIX 5 #C127 1 0.388882 0.003828 0.768088 10.10000 10.05000 #AFIX 43 #H127 2 0.426564 0.006634 0.773757 10.10000 -1.20000 #AFIX 5 #C128 1 0.360015 -0.005518 0.820948 10.10000 10.05000 #AFIX 43 #H128 2 0.378116 -0.009190 0.862601 10.10000 -1.20000 #AFIX 5 #C129 1 0.274335 -0.021651 0.871323 10.10000 10.05000 #AFIX 33 #H12D 2 0.236207 -0.023106 0.857779 10.10000 -1.50000 #H12E 2 0.281943 0.026937 0.901138 10.10000 -1.50000 #H12F 2 0.284918 -0.076657 0.892639 10.10000 -1.50000 #PART 0 #HKLF 4 #REM bqm31 in C2/m C90 NiOEP toluene C1 (90:32) isomer ALS data #REM R1 = 0.0777 for 11220 Fo > 4sig(Fo) and 0.0935 for all 14002 data #REM 1204 parameters refined using 1293 restraints #END #WGHT 0.1448 13.7462 #REM Highest difference peak 1.661, deepest hole -0.540, 1-sigma level 0.097 #Q1 1 0.3310 0.5995 0.8480 11.00000 0.05 1.66 ##Q2 1 0.5023 0.5000 0.5569 10.50000 0.05 1.36 #Q3 1 0.4381 0.6846 0.8714 11.00000 0.05 1.15 #Q4 1 0.3688 0.6340 1.0058 11.00000 0.05 1.15 #Q5 1 0.3201 0.5000 0.6067 10.50000 0.05 0.94 #Q6 1 0.3750 0.5000 1.0236 10.50000 0.05 0.85 #Q7 1 0.4522 0.5000 0.5993 10.50000 0.05 0.84 #Q8 1 0.4218 0.6124 0.9743 11.00000 0.05 0.81 #Q9 1 0.2432 0.7235 0.7030 11.00000 0.05 0.72 #Q10 1 0.3111 0.7827 0.7869 11.00000 0.05 0.72 #Q11 1 0.2099 0.7170 0.7625 11.00000 0.05 0.69 #Q12 1 0.2327 0.6101 0.6235 11.00000 0.05 0.66 #Q13 1 0.4333 0.3219 0.7981 11.00000 0.05 0.63 #Q14 1 0.2742 0.0000 0.8135 10.50000 0.05 0.61 #Q15 1 0.2844 0.5000 0.6006 10.50000 0.05 0.61 #Q16 1 0.3935 0.3185 0.9613 11.00000 0.05 0.59 #Q17 1 0.2218 0.4891 0.6106 11.00000 0.05 0.58 #Q18 1 0.3402 0.4276 1.0275 11.00000 0.05 0.58 #Q19 1 0.3290 0.7264 0.6929 11.00000 0.05 0.57 #Q20 1 0.3176 0.0000 0.6631 10.50000 0.05 0.56 #; data_bqm58 _database_code_depnum_ccdc_archive 'CCDC 785702' #TrackingRef '- IsomerIII_with_res.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common C1(30)-C90.NiOEP.2toluene _chemical_melting_point ? _chemical_formula_moiety ;C90, C36 H44 N4 Ni, C7 H8, 0.6(C7 H8), 0.4(C7 H8) ; _chemical_formula_sum 'C140 H60 N4 Ni' _chemical_formula_weight 1856.63 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.1906 1.3024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 25.5124(6) _cell_length_b 15.2234(4) _cell_length_c 20.7457(5) _cell_angle_alpha 90.00 _cell_angle_beta 95.4680(10) _cell_angle_gamma 90.00 _cell_volume 8020.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9403 _cell_measurement_theta_min 2.6 _cell_measurement_theta_max 39.8 _exptl_crystal_description shard _exptl_crystal_colour black _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.538 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3824 _exptl_absorpt_coefficient_mu 0.390 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.909 _exptl_absorpt_correction_T_max 0.944 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.77490 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Advanced Light Source, beamline 11.3.1' _diffrn_radiation_monochromator silicon(111) _diffrn_measurement_device_type 'Bruker SMART Apex II' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 147412 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_sigmaI/netI 0.0241 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 40.11 _reflns_number_total 19543 _reflns_number_gt 15855 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Apex2 (Bruker, 2009)' _computing_cell_refinement 'SAINT (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL, XP (Sheldrick, 2008)' _computing_publication_material 'SHELXL97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The assignment of the space group is unambiguous, although it does lead to significant disorder, especially with respect to the crystallo- graphic mirror plane. All other possible space groups were considered, and none allowed for an improved model. The other possiblities were P-1 (or C-1), C2, Cm. We also checked for a superlattice, which does sometimes occur, but the synchrotron data are of such high quality that this can be ruled out. In addition, the disorder does not show any instances of 50:50 disorder. The disorder is as follows. The C90 fullerene cage is disordered with respect to a crystallographic mirror plane and was refined with PART -1 and occupancies of 0.375 for all 90 carbon atoms of residue 1 and 0.125 for all 90 carbon atoms of residue 2. These occupanicies were initially refined and subsequently fixed. Residue 1 carbon atoms were assigned anisotropic thermal parameters while those of residue 2 were kept isotropic. The fullerene cage of residue 2 was derived from that of the major form, residue 1, and inserted, based on prominent difference map peaks, and refined as a rigid group. Same distance restraints (SADI) were applied to the C-C bonds that are equivalent by type and position of the C-C bonds: these ranged from 1.38 to 1.46 \%A. In addition, some 1,3 C-C bond distances were restrained with values ranging from 2.25 to 2.49 \%A. Also, SIMU 0.04 was used for all the atoms C1 > C90 in Residue 1. There are two toluene sites; one (C109 - C115) is disordered with respect to a crystallographic mirror plane but is well-behaved. The other is also disordered with respect to a crystallographic mirror plane but in addition, has two orientations with occupancies fixed at 0.30 and 0.20, respectively. These two toluenes, C116 - C122 and C123 -C129, were refined with idealized geometries as rigid groups with isotropic thermal parameters. The .res file for the refinement is appended for clarity. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1982P)^2^+3.2354P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19543 _refine_ls_number_parameters 1225 _refine_ls_number_restraints 1415 _refine_ls_R_factor_all 0.0938 _refine_ls_R_factor_gt 0.0812 _refine_ls_wR_factor_ref 0.2835 _refine_ls_wR_factor_gt 0.2595 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.170 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1_1 C 0.1527(6) 0.4828(9) 0.8163(7) 0.129(3) Uani 0.38 1 d PDU A -1 C2_1 C 0.1767(6) 0.4043(10) 0.8541(7) 0.117(3) Uani 0.38 1 d PDU A -1 C3_1 C 0.2014(8) 0.4162(12) 0.9227(9) 0.128(4) Uani 0.38 1 d PDU A -1 C4_1 C 0.2078(4) 0.5099(13) 0.9413(5) 0.117(3) Uani 0.38 1 d PDU A -1 C5_1 C 0.1832(6) 0.5763(10) 0.8966(7) 0.116(3) Uani 0.38 1 d PDU A -1 C6_1 C 0.1493(7) 0.5706(9) 0.8364(8) 0.119(3) Uani 0.38 1 d PDU A -1 C7_1 C 0.1651(6) 0.6525(10) 0.8034(8) 0.116(3) Uani 0.38 1 d PDU A -1 C8_1 C 0.1757(9) 0.6648(11) 0.7449(9) 0.102(3) Uani 0.38 1 d PDU A -1 C9_1 C 0.1565(9) 0.5828(13) 0.7122(10) 0.109(3) Uani 0.38 1 d PDU A -1 C10_1 C 0.1437(5) 0.5081(14) 0.7458(7) 0.126(3) Uani 0.38 1 d PDU A -1 C11_1 C 0.1521(8) 0.4334(13) 0.7122(9) 0.116(4) Uani 0.38 1 d PDU A -1 C12_1 C 0.1683(9) 0.3515(14) 0.7471(9) 0.109(4) Uani 0.38 1 d PDU A -1 C13_1 C 0.1872(5) 0.3291(9) 0.8092(7) 0.100(3) Uani 0.38 1 d PDU A -1 C14_1 C 0.2256(6) 0.2650(10) 0.8353(7) 0.102(3) Uani 0.38 1 d PDU A -1 C15_1 C 0.2499(5) 0.2728(8) 0.9025(6) 0.106(3) Uani 0.38 1 d PDU A -1 C16_1 C 0.2402(7) 0.3482(10) 0.9416(8) 0.115(3) Uani 0.38 1 d PDU A -1 C17_1 C 0.2855(6) 0.3677(10) 0.9879(7) 0.117(3) Uani 0.38 1 d PDU A -1 C18_1 C 0.2924(6) 0.4541(9) 1.0111(5) 0.115(3) Uani 0.38 1 d PDU A -1 C19_1 C 0.2515(6) 0.5191(11) 0.9893(7) 0.130(3) Uani 0.38 1 d PDU A -1 C20_1 C 0.2728(7) 0.5986(10) 0.9821(8) 0.118(3) Uani 0.38 1 d PDU A -1 C21_1 C 0.2568(7) 0.6774(11) 0.9443(8) 0.111(3) Uani 0.38 1 d PDU A -1 C22_1 C 0.2100(6) 0.6641(9) 0.9014(7) 0.117(3) Uani 0.38 1 d PDU A -1 C23_1 C 0.2015(6) 0.7079(9) 0.8413(8) 0.112(3) Uani 0.38 1 d PDU A -1 C24_1 C 0.2431(5) 0.7535(8) 0.8147(7) 0.094(3) Uani 0.38 1 d PDU A -1 C25_1 C 0.2499(6) 0.7590(9) 0.7453(8) 0.094(3) Uani 0.38 1 d PDU A -1 C26_1 C 0.2163(7) 0.7084(8) 0.7075(8) 0.091(3) Uani 0.38 1 d PDU A -1 C27_1 C 0.2164(6) 0.6603(8) 0.6536(8) 0.084(3) Uani 0.38 1 d PDU A -1 C28_1 C 0.1817(6) 0.5857(8) 0.6554(7) 0.097(3) Uani 0.38 1 d PDU A -1 C29_1 C 0.2004(4) 0.5114(11) 0.6239(4) 0.110(3) Uani 0.38 1 d PDU A -1 C30_1 C 0.1760(6) 0.4426(11) 0.6548(7) 0.113(4) Uani 0.38 1 d PDU A -1 C31_1 C 0.2079(6) 0.3591(12) 0.6524(7) 0.108(4) Uani 0.38 1 d PDU A -1 C32_1 C 0.2020(6) 0.3036(11) 0.7048(8) 0.099(3) Uani 0.38 1 d PDU A -1 C33_1 C 0.2466(6) 0.2592(11) 0.7212(8) 0.103(3) Uani 0.38 1 d PDU A -1 C34_1 C 0.2563(6) 0.2248(9) 0.7908(7) 0.105(3) Uani 0.38 1 d PDU A -1 C35_1 C 0.3046(7) 0.2005(12) 0.8295(8) 0.127(3) Uani 0.38 1 d PDU A -1 C36_1 C 0.3022(6) 0.2303(11) 0.8992(8) 0.122(3) Uani 0.38 1 d PDU A -1 C37_1 C 0.3411(7) 0.2569(11) 0.9399(8) 0.126(4) Uani 0.38 1 d PDU A -1 C38_1 C 0.3381(6) 0.3305(9) 0.9846(5) 0.108(3) Uani 0.38 1 d PDU A -1 C39_1 C 0.3937(7) 0.3680(10) 0.9861(6) 0.128(3) Uani 0.38 1 d PDU A -1 C40_1 C 0.3951(6) 0.4589(9) 1.0042(5) 0.128(3) Uani 0.38 1 d PDU A -1 C41_1 C 0.3457(5) 0.4902(13) 1.0211(4) 0.124(3) Uani 0.38 1 d PDU A -1 C42_1 C 0.3279(6) 0.5863(10) 1.0114(5) 0.116(3) Uani 0.38 1 d PDU A -1 C43_1 C 0.3669(6) 0.6350(13) 0.9920(8) 0.121(3) Uani 0.38 1 d PDU A -1 C44_1 C 0.3533(6) 0.7126(11) 0.9540(8) 0.112(3) Uani 0.38 1 d PDU A -1 C45_1 C 0.2999(6) 0.7308(10) 0.9242(7) 0.109(3) Uani 0.38 1 d PDU A -1 C46_1 C 0.2903(6) 0.7685(8) 0.8583(7) 0.112(3) Uani 0.38 1 d PDU A -1 C47_1 C 0.3385(5) 0.7910(6) 0.8281(6) 0.097(3) Uani 0.38 1 d PDU A -1 C48_1 C 0.3417(4) 0.7778(6) 0.7567(6) 0.088(2) Uani 0.38 1 d PDU A -1 C49_1 C 0.2984(5) 0.7564(7) 0.7148(7) 0.086(3) Uani 0.38 1 d PDU A -1 C50_1 C 0.3089(5) 0.7114(6) 0.6648(6) 0.083(2) Uani 0.38 1 d PDU A -1 C51_1 C 0.2631(5) 0.6612(8) 0.6310(8) 0.095(3) Uani 0.38 1 d PDU A -1 C52_1 C 0.2828(6) 0.5886(8) 0.6067(7) 0.110(3) Uani 0.38 1 d PDU A -1 C53_1 C 0.2499(5) 0.5133(9) 0.5998(4) 0.107(3) Uani 0.38 1 d PDU A -1 C54_1 C 0.2820(7) 0.4425(9) 0.6015(6) 0.118(3) Uani 0.38 1 d PDU A -1 C55_1 C 0.2556(6) 0.3664(10) 0.6231(5) 0.104(3) Uani 0.38 1 d PDU A -1 C56_1 C 0.3056(6) 0.3204(11) 0.6455(7) 0.117(3) Uani 0.38 1 d PDU A -1 C57_1 C 0.2975(7) 0.2646(13) 0.6957(8) 0.118(4) Uani 0.38 1 d PDU A -1 C58_1 C 0.3459(7) 0.2465(13) 0.7271(8) 0.133(4) Uani 0.38 1 d PDU A -1 C59_1 C 0.3436(8) 0.2258(15) 0.7957(10) 0.142(4) Uani 0.38 1 d PDU A -1 C60_1 C 0.3947(9) 0.2427(14) 0.8360(8) 0.144(4) Uani 0.38 1 d PDU A -1 C61_1 C 0.3856(8) 0.2605(13) 0.8998(8) 0.134(4) Uani 0.38 1 d PDU A -1 C62_1 C 0.4212(6) 0.3256(13) 0.9355(8) 0.116(4) Uani 0.38 1 d PDU A -1 C63_1 C 0.4542(6) 0.3892(10) 0.9081(8) 0.120(3) Uani 0.38 1 d PDU A -1 C64_1 C 0.4617(5) 0.4780(10) 0.9253(7) 0.122(3) Uani 0.38 1 d PDU A -1 C65_1 C 0.4354(5) 0.5182(11) 0.9733(6) 0.129(4) Uani 0.38 1 d PDU A -1 C66_1 C 0.4224(5) 0.6038(10) 0.9757(6) 0.114(3) Uani 0.38 1 d PDU A -1 C67_1 C 0.4361(5) 0.6658(11) 0.9326(7) 0.099(3) Uani 0.38 1 d PDU A -1 C68_1 C 0.3993(5) 0.7326(8) 0.9175(6) 0.099(3) Uani 0.38 1 d PDU A -1 C69_1 C 0.3903(4) 0.7701(6) 0.8596(6) 0.092(3) Uani 0.38 1 d PDU A -1 C70_1 C 0.4205(3) 0.7336(6) 0.8130(6) 0.082(2) Uani 0.38 1 d PDU A -1 C71_1 C 0.3917(4) 0.7358(7) 0.7499(6) 0.083(2) Uani 0.38 1 d PDU A -1 C72_1 C 0.3942(4) 0.6729(6) 0.7002(5) 0.074(2) Uani 0.38 1 d PDU A -1 C73_1 C 0.3543(5) 0.6603(7) 0.6558(7) 0.087(3) Uani 0.38 1 d PDU A -1 C74_1 C 0.3368(6) 0.5886(8) 0.6239(7) 0.099(3) Uani 0.38 1 d PDU A -1 C75_1 C 0.3662(4) 0.5172(10) 0.6379(5) 0.107(3) Uani 0.38 1 d PDU A -1 C76_1 C 0.3350(6) 0.4437(9) 0.6201(7) 0.116(3) Uani 0.38 1 d PDU A -1 C77_1 C 0.3549(6) 0.3686(11) 0.6538(9) 0.124(4) Uani 0.38 1 d PDU A -1 C78_1 C 0.3976(7) 0.3636(12) 0.7007(9) 0.130(4) Uani 0.38 1 d PDU A -1 C79_1 C 0.3985(8) 0.2900(13) 0.7361(9) 0.136(4) Uani 0.38 1 d PDU A -1 C80_1 C 0.4270(7) 0.2982(13) 0.8031(10) 0.134(4) Uani 0.38 1 d PDU A -1 C81_1 C 0.4545(6) 0.3666(11) 0.8377(8) 0.114(3) Uani 0.38 1 d PDU A -1 C82_1 C 0.4542(4) 0.4347(9) 0.7838(7) 0.095(3) Uani 0.38 1 d PDU A -1 C83_1 C 0.4712(3) 0.5152(7) 0.8064(6) 0.087(3) Uani 0.38 1 d PDU A -1 C84_1 C 0.4757(3) 0.5387(7) 0.8756(6) 0.096(2) Uani 0.38 1 d PDU A -1 C85_1 C 0.4643(3) 0.6309(7) 0.8817(6) 0.088(2) Uani 0.38 1 d PDU A -1 C86_1 C 0.4547(3) 0.6678(6) 0.8187(4) 0.0673(16) Uani 0.38 1 d PDU A -1 C87_1 C 0.4576(3) 0.5998(6) 0.7724(4) 0.075(2) Uani 0.38 1 d PDU A -1 C88_1 C 0.4265(3) 0.5967(7) 0.7157(5) 0.076(2) Uani 0.38 1 d PDU A -1 C89_1 C 0.4097(3) 0.5110(11) 0.6852(4) 0.079(2) Uani 0.38 1 d PDU A -1 C90_1 C 0.4299(6) 0.4431(10) 0.7242(7) 0.109(3) Uani 0.38 1 d PDU A -1 C1_2 C 0.4105(3) 0.7107(6) 0.8243(4) 0.097(7) Uiso 0.13 1 d PGDU B -2 C2_2 C 0.4425(3) 0.6324(7) 0.8140(4) 0.118(8) Uiso 0.13 1 d PGDU B -2 C3_2 C 0.4401(2) 0.5906(7) 0.7502(4) 0.137(8) Uiso 0.13 1 d PGDU B -2 C4_2 C 0.4022(3) 0.6304(7) 0.6999(4) 0.119(7) Uiso 0.13 1 d PGDU B -2 C5_2 C 0.3731(3) 0.7075(6) 0.7221(4) 0.087(6) Uiso 0.13 1 d PGDU B -2 C6_2 C 0.3768(3) 0.7593(5) 0.7803(4) 0.078(5) Uiso 0.13 1 d PGDU B -2 C7_2 C 0.3215(4) 0.7884(5) 0.7821(4) 0.076(5) Uiso 0.13 1 d PGDU B -2 C8_2 C 0.2934(4) 0.7825(5) 0.8315(4) 0.104(7) Uiso 0.13 1 d PGDU B -2 C9_2 C 0.3386(4) 0.7737(5) 0.8832(4) 0.084(5) Uiso 0.13 1 d PGDU B -2 C10_2 C 0.3912(4) 0.7433(6) 0.8873(4) 0.090(6) Uiso 0.13 1 d PGDU B -2 C11_2 C 0.4056(4) 0.6942(7) 0.9440(4) 0.105(7) Uiso 0.13 1 d PGDU B -2 C12_2 C 0.4455(3) 0.6266(8) 0.9327(4) 0.122(8) Uiso 0.13 1 d PGDU B -2 C13_2 C 0.4574(3) 0.5856(7) 0.8764(4) 0.130(8) Uiso 0.13 1 d PGDU B -2 C14_2 C 0.4731(3) 0.4966(8) 0.8697(5) 0.136(8) Uiso 0.13 1 d PGDU B -2 C15_2 C 0.4753(3) 0.4530(8) 0.8049(5) 0.149(8) Uiso 0.13 1 d PGDU B -2 C16_2 C 0.4588(3) 0.5009(8) 0.7473(5) 0.156(8) Uiso 0.13 1 d PGDU B -2 C17_2 C 0.4352(3) 0.4386(7) 0.6957(5) 0.157(8) Uiso 0.13 1 d PGDU B -2 C18_2 C 0.3981(3) 0.4733(7) 0.6483(4) 0.132(7) Uiso 0.13 1 d PGDU B -2 C19_2 C 0.3820(3) 0.5664(7) 0.6544(4) 0.083(5) Uiso 0.13 1 d PGDU B -2 C20_2 C 0.3332(3) 0.5837(7) 0.6254(3) 0.063(5) Uiso 0.13 1 d PGDU B -2 C21_2 C 0.2976(3) 0.6567(6) 0.6429(3) 0.073(5) Uiso 0.13 1 d PGDU B -2 C22_2 C 0.3194(3) 0.7235(5) 0.6882(4) 0.079(6) Uiso 0.13 1 d PGDU B -2 C23_2 C 0.2841(3) 0.7636(5) 0.7308(4) 0.095(6) Uiso 0.13 1 d PGDU B -2 C24_2 C 0.2347(3) 0.7346(5) 0.7355(4) 0.101(7) Uiso 0.13 1 d PGDU B -2 C25_2 C 0.2081(3) 0.7320(6) 0.7971(4) 0.120(7) Uiso 0.13 1 d PGDU B -2 C26_2 C 0.2420(4) 0.7580(6) 0.8514(4) 0.114(7) Uiso 0.13 1 d PGDU B -2 C27_2 C 0.2591(4) 0.7487(6) 0.9195(4) 0.115(7) Uiso 0.13 1 d PGDU B -2 C28_2 C 0.3165(4) 0.7480(6) 0.9406(4) 0.107(7) Uiso 0.13 1 d PGDU B -2 C29_2 C 0.3230(4) 0.6856(7) 0.9907(3) 0.107(7) Uiso 0.13 1 d PGDU B -2 C30_2 C 0.3761(4) 0.6630(8) 0.9911(3) 0.118(8) Uiso 0.13 1 d PGDU B -2 C31_2 C 0.3922(4) 0.5749(8) 1.0110(3) 0.131(8) Uiso 0.13 1 d PGDU B -2 C32_2 C 0.4361(4) 0.5575(8) 0.9791(4) 0.123(8) Uiso 0.13 1 d PGDU B -2 C33_2 C 0.4398(4) 0.4721(8) 0.9688(4) 0.127(8) Uiso 0.13 1 d PGDU B -2 C34_2 C 0.4646(4) 0.4393(8) 0.9175(5) 0.125(8) Uiso 0.13 1 d PGDU B -2 C35_2 C 0.4552(4) 0.3553(7) 0.8857(5) 0.137(9) Uiso 0.13 1 d PGDU B -2 C36_2 C 0.4662(4) 0.3617(8) 0.8179(6) 0.149(9) Uiso 0.13 1 d PGDU B -2 C37_2 C 0.4393(4) 0.3189(7) 0.7690(6) 0.157(9) Uiso 0.13 1 d PGDU B -2 C38_2 C 0.4216(4) 0.3500(7) 0.7069(5) 0.154(9) Uiso 0.13 1 d PGDU B -2 C39_2 C 0.3730(4) 0.2930(6) 0.6898(5) 0.153(8) Uiso 0.13 1 d PGDU B -2 C40_2 C 0.3361(4) 0.3325(6) 0.6463(5) 0.148(8) Uiso 0.13 1 d PGDU B -2 C41_2 C 0.3535(4) 0.4189(7) 0.6252(4) 0.120(7) Uiso 0.13 1 d PGDU B -2 C42_2 C 0.3156(4) 0.4949(7) 0.6043(3) 0.063(3) Uiso 0.13 1 d PGDU B -2 C43_2 C 0.2647(4) 0.4672(7) 0.6020(3) 0.094(6) Uiso 0.13 1 d PGDU B -2 C44_2 C 0.2282(3) 0.5390(7) 0.6146(3) 0.084(6) Uiso 0.13 1 d PGDU B -2 C45_2 C 0.2422(3) 0.6258(6) 0.6383(3) 0.079(6) Uiso 0.13 1 d PGDU B -2 C46_2 C 0.2128(3) 0.6703(6) 0.6856(4) 0.077(5) Uiso 0.13 1 d PGDU B -2 C47_2 C 0.1689(3) 0.6219(7) 0.6996(4) 0.090(6) Uiso 0.13 1 d PGDU B -2 C48_2 C 0.1561(2) 0.6278(7) 0.7672(5) 0.115(7) Uiso 0.13 1 d PGDU B -2 C49_2 C 0.1760(3) 0.6623(7) 0.8317(4) 0.130(8) Uiso 0.13 1 d PGDU B -2 C50_2 C 0.1853(3) 0.6376(7) 0.9017(4) 0.134(8) Uiso 0.13 1 d PGDU B -2 C51_2 C 0.2289(4) 0.6845(7) 0.9424(4) 0.129(8) Uiso 0.13 1 d PGDU B -2 C52_2 C 0.2413(4) 0.6142(8) 0.9847(3) 0.126(8) Uiso 0.13 1 d PGDU B -2 C53_2 C 0.2911(4) 0.6141(8) 1.0100(3) 0.127(8) Uiso 0.13 1 d PGDU B -2 C54_2 C 0.3076(5) 0.5293(8) 1.0251(3) 0.141(8) Uiso 0.13 1 d PGDU B -2 C55_2 C 0.3592(5) 0.5112(8) 1.0288(3) 0.134(8) Uiso 0.13 1 d PGDU B -2 C56_2 C 0.3649(5) 0.4187(8) 1.0125(4) 0.127(8) Uiso 0.13 1 d PGDU B -2 C57_2 C 0.4081(5) 0.3999(8) 0.9826(4) 0.135(8) Uiso 0.13 1 d PGDU B -2 C58_2 C 0.3927(5) 0.3199(7) 0.9558(5) 0.137(8) Uiso 0.13 1 d PGDU B -2 C59_2 C 0.4242(5) 0.2912(7) 0.9055(6) 0.138(8) Uiso 0.13 1 d PGDU B -2 C60_2 C 0.3900(5) 0.2476(6) 0.8572(6) 0.156(9) Uiso 0.13 1 d PGDU B -2 C61_2 C 0.4005(5) 0.2577(6) 0.7978(6) 0.153(9) Uiso 0.13 1 d PGDU B -2 C62_2 C 0.3624(5) 0.2412(5) 0.7451(6) 0.157(9) Uiso 0.13 1 d PGDU B -2 C63_2 C 0.3067(5) 0.2310(5) 0.7546(6) 0.145(8) Uiso 0.13 1 d PGDU B -2 C64_2 C 0.2676(5) 0.2660(5) 0.7074(5) 0.143(8) Uiso 0.13 1 d PGDU B -2 C65_2 C 0.2771(4) 0.3175(6) 0.6519(5) 0.142(8) Uiso 0.13 1 d PGDU B -2 C66_2 C 0.2475(4) 0.3836(6) 0.6204(4) 0.114(8) Uiso 0.13 1 d PGDU B -2 C67_2 C 0.1975(4) 0.4019(7) 0.6420(4) 0.121(8) Uiso 0.13 1 d PGDU B -2 C68_2 C 0.1830(3) 0.4922(7) 0.6357(4) 0.101(6) Uiso 0.13 1 d PGDU B -2 C69_2 C 0.1555(3) 0.5342(7) 0.6760(4) 0.091(6) Uiso 0.13 1 d PGDU B -2 C70_2 C 0.1405(3) 0.4836(7) 0.7280(5) 0.116(7) Uiso 0.13 1 d PGDU B -2 C71_2 C 0.1367(2) 0.5418(8) 0.7832(5) 0.125(7) Uiso 0.13 1 d PGDU B -2 C72_2 C 0.1501(3) 0.5124(8) 0.8472(5) 0.143(8) Uiso 0.13 1 d PGDU B -2 C73_2 C 0.1761(3) 0.5473(8) 0.9133(4) 0.146(8) Uiso 0.13 1 d PGDU B -2 C74_2 C 0.2150(4) 0.5321(8) 0.9642(4) 0.140(8) Uiso 0.13 1 d PGDU B -2 C75_2 C 0.2370(4) 0.4470(8) 0.9661(4) 0.149(8) Uiso 0.13 1 d PGDU B -2 C76_2 C 0.2820(5) 0.4531(8) 0.9972(3) 0.143(8) Uiso 0.13 1 d PGDU B -2 C77_2 C 0.3144(5) 0.3822(7) 0.9930(4) 0.143(8) Uiso 0.13 1 d PGDU B -2 C78_2 C 0.2977(5) 0.3218(7) 0.9483(5) 0.156(8) Uiso 0.13 1 d PGDU B -2 C79_2 C 0.3432(5) 0.2814(6) 0.9335(5) 0.155(9) Uiso 0.13 1 d PGDU B -2 C80_2 C 0.3388(5) 0.2372(5) 0.8690(6) 0.154(9) Uiso 0.13 1 d PGDU B -2 C81_2 C 0.2963(5) 0.2312(5) 0.8222(6) 0.155(9) Uiso 0.13 1 d PGDU B -2 C82_2 C 0.2503(5) 0.2773(5) 0.8470(5) 0.160(9) Uiso 0.13 1 d PGDU B -2 C83_2 C 0.2093(4) 0.2957(6) 0.7995(5) 0.151(8) Uiso 0.13 1 d PGDU B -2 C84_2 C 0.2162(4) 0.2898(6) 0.7300(5) 0.147(8) Uiso 0.13 1 d PGDU B -2 C85_2 C 0.1819(4) 0.3539(7) 0.6957(5) 0.129(8) Uiso 0.13 1 d PGDU B -2 C86_2 C 0.1518(3) 0.3980(7) 0.7414(5) 0.123(8) Uiso 0.13 1 d PGDU B -2 C87_2 C 0.1687(4) 0.3644(7) 0.8048(5) 0.148(9) Uiso 0.13 1 d PGDU B -2 C88_2 C 0.1693(4) 0.4188(7) 0.8586(5) 0.152(9) Uiso 0.13 1 d PGDU B -2 C89_2 C 0.2110(4) 0.3969(7) 0.9138(4) 0.157(9) Uiso 0.13 1 d PGDU B -2 C90_2 C 0.2470(5) 0.3248(6) 0.9041(5) 0.157(9) Uiso 0.13 1 d PGDU B -2 Ni1 Ni 0.481233(9) 0.5000 0.579399(11) 0.03083(9) Uani 1 2 d S . . N1 N 0.53763(7) 0.5000 0.65023(9) 0.0342(3) Uani 1 2 d S . . N2 N 0.48034(4) 0.37124(10) 0.58047(6) 0.0346(2) Uani 1 1 d . . . N3 N 0.42338(7) 0.5000 0.51021(9) 0.0331(3) Uani 1 2 d S . . C91 C 0.56154(6) 0.42858(11) 0.68125(7) 0.0369(3) Uani 1 1 d . . . C92 C 0.60014(6) 0.45546(13) 0.73315(8) 0.0409(3) Uani 1 1 d . . . C93 C 0.55025(7) 0.34204(11) 0.66672(8) 0.0394(3) Uani 1 1 d . . . H93 H 0.5703 0.2980 0.6903 0.047 Uiso 1 1 calc R . . C94 C 0.51151(6) 0.31564(11) 0.61978(8) 0.0371(3) Uani 1 1 d . . . C95 C 0.49858(7) 0.22465(11) 0.60650(9) 0.0417(3) Uani 1 1 d . . . C96 C 0.45849(7) 0.22469(11) 0.55811(9) 0.0412(3) Uani 1 1 d . . . C97 C 0.44785(6) 0.31575(10) 0.54257(8) 0.0360(3) Uani 1 1 d . . . C98 C 0.40931(6) 0.34245(11) 0.49558(8) 0.0373(3) Uani 1 1 d . . . H98 H 0.3897 0.2984 0.4715 0.045 Uiso 1 1 calc R . . C99 C 0.39755(6) 0.42859(10) 0.48146(7) 0.0349(3) Uani 1 1 d . . . C100 C 0.35491(6) 0.45532(12) 0.43473(8) 0.0374(3) Uani 1 1 d . . . C101 C 0.63104(8) 0.39406(14) 0.77852(9) 0.0480(4) Uani 1 1 d . . . H10B H 0.6619 0.4256 0.7998 0.058 Uiso 1 1 calc R . . H10C H 0.6442 0.3448 0.7534 0.058 Uiso 1 1 calc R . . C102 C 0.59835(11) 0.35686(19) 0.83076(10) 0.0600(5) Uani 1 1 d . . . H10D H 0.6205 0.3184 0.8598 0.090 Uiso 1 1 calc R . . H10E H 0.5686 0.3232 0.8101 0.090 Uiso 1 1 calc R . . H10F H 0.5851 0.4053 0.8557 0.090 Uiso 1 1 calc R . . C103 C 0.52467(9) 0.14794(13) 0.64191(11) 0.0519(4) Uani 1 1 d . . . H10G H 0.5632 0.1578 0.6474 0.062 Uiso 1 1 calc R . . H10H H 0.5180 0.0942 0.6155 0.062 Uiso 1 1 calc R . . C104 C 0.50489(13) 0.1335(2) 0.70859(15) 0.0714(7) Uani 1 1 d . . . H10I H 0.5235 0.0836 0.7300 0.107 Uiso 1 1 calc R . . H10J H 0.4670 0.1212 0.7034 0.107 Uiso 1 1 calc R . . H10K H 0.5115 0.1864 0.7350 0.107 Uiso 1 1 calc R . . C105 C 0.42877(8) 0.14861(13) 0.52665(12) 0.0502(4) Uani 1 1 d . . . H10L H 0.4495 0.0943 0.5356 0.060 Uiso 1 1 calc R . . H10M H 0.4248 0.1577 0.4792 0.060 Uiso 1 1 calc R . . C106 C 0.37438(11) 0.13647(18) 0.55017(16) 0.0666(6) Uani 1 1 d . . . H10N H 0.3582 0.0828 0.5312 0.100 Uiso 1 1 calc R . . H10O H 0.3522 0.1871 0.5369 0.100 Uiso 1 1 calc R . . H10P H 0.3778 0.1317 0.5975 0.100 Uiso 1 1 calc R . . C107 C 0.31674(7) 0.39433(14) 0.39873(9) 0.0446(3) Uani 1 1 d . . . H10Q H 0.3358 0.3421 0.3848 0.053 Uiso 1 1 calc R . . H10R H 0.3004 0.4241 0.3594 0.053 Uiso 1 1 calc R . . C108 C 0.27330(8) 0.36484(18) 0.44061(11) 0.0570(5) Uani 1 1 d . . . H10S H 0.2471 0.3299 0.4142 0.085 Uiso 1 1 calc R . . H10T H 0.2563 0.4166 0.4574 0.085 Uiso 1 1 calc R . . H10U H 0.2889 0.3292 0.4768 0.085 Uiso 1 1 calc R . . C109 C 0.0439(3) 0.5524(5) 0.9230(3) 0.0729(14) Uani 0.50 1 d P C -1 C110 C 0.0703(3) 0.5150(5) 0.9774(3) 0.072(2) Uani 0.50 1 d P C -1 H110 H 0.0870 0.5520 1.0101 0.087 Uiso 0.50 1 calc PR C -1 C111 C 0.0729(4) 0.4226(5) 0.9855(4) 0.087(2) Uani 0.50 1 d P C -1 H111 H 0.0922 0.3981 1.0225 0.104 Uiso 0.50 1 calc PR C -1 C112 C 0.0478(5) 0.3697(6) 0.9405(5) 0.093(3) Uani 0.50 1 d P C -1 H112 H 0.0484 0.3079 0.9468 0.111 Uiso 0.50 1 calc PR C -1 C113 C 0.0205(4) 0.4055(7) 0.8841(4) 0.100(3) Uani 0.50 1 d P C -1 H113 H 0.0041 0.3683 0.8514 0.120 Uiso 0.50 1 calc PR C -1 C114 C 0.0181(2) 0.5014(14) 0.8772(3) 0.091(2) Uani 0.50 1 d P C -1 H114 H -0.0014 0.5274 0.8409 0.109 Uiso 0.50 1 calc PR C -1 C115 C 0.0426(6) 0.6531(8) 0.9182(7) 0.100(4) Uani 0.50 1 d P C -1 H11A H 0.0110 0.6753 0.9362 0.150 Uiso 0.50 1 calc PR C -1 H11B H 0.0419 0.6706 0.8727 0.150 Uiso 0.50 1 calc PR C -1 H11C H 0.0740 0.6775 0.9427 0.150 Uiso 0.50 1 calc PR C -1 C116 C 0.32387(13) 0.0103(8) 0.75093(14) 0.048(2) Uani 0.30 1 d PG D -2 C117 C 0.37114(10) -0.0019(10) 0.78886(16) 0.0566(16) Uani 0.30 1 d PG D -2 H117 H 0.4028 -0.0108 0.7690 0.068 Uiso 0.30 1 d PG D -2 C118 C 0.37211(13) -0.0011(11) 0.85516(16) 0.080(3) Uani 0.30 1 d PG D -2 H118 H 0.4046 0.0038 0.8814 0.096 Uiso 0.30 1 d PG D -2 C119 C 0.32382(16) -0.0077(11) 0.88421(15) 0.080(4) Uani 0.30 1 d PG D -2 H119 H 0.3242 -0.0206 0.9291 0.096 Uiso 0.30 1 d PG D -2 C120 C 0.27676(14) 0.0044(15) 0.84729(19) 0.071(2) Uani 0.30 1 d PG D -2 H120 H 0.2453 0.0133 0.8675 0.085 Uiso 0.30 1 d PG D -2 C121 C 0.27553(10) 0.0037(13) 0.78117(18) 0.064(2) Uani 0.30 1 d PG D -2 H121 H 0.2429 -0.0012 0.7553 0.077 Uiso 0.30 1 d PG D -2 C122 C 0.3216(2) -0.0105(13) 0.67900(15) 0.057(3) Uani 0.30 1 d PG D -2 H12A H 0.3385 -0.0674 0.6729 0.085 Uiso 0.30 1 d PG D -2 H12B H 0.3401 0.0354 0.6570 0.085 Uiso 0.30 1 d PG D -2 H12C H 0.2847 -0.0130 0.6607 0.085 Uiso 0.30 1 d PG D -2 C123 C 0.3079(2) 0.0085(13) 0.8124(3) 0.063(3) Uiso 0.20 1 d PG E -3 C124 C 0.28193(18) 0.003(2) 0.7506(3) 0.072(3) Uiso 0.20 1 d PG E -3 H124 H 0.2442 0.0043 0.7447 0.086 Uiso 0.20 1 d PG E -3 C125 C 0.3106(2) -0.0055(19) 0.6972(3) 0.062(3) Uiso 0.20 1 d PG E -3 H125 H 0.2927 -0.0096 0.6545 0.075 Uiso 0.20 1 d PG E -3 C126 C 0.3653(2) -0.0079(14) 0.7057(3) 0.061(3) Uiso 0.20 1 d PG E -3 H126 H 0.3851 -0.0136 0.6689 0.073 Uiso 0.20 1 d PG E -3 C127 C 0.39126(18) -0.0020(18) 0.7676(3) 0.0596(19) Uiso 0.20 1 d PG E -3 H127 H 0.4290 -0.0036 0.7735 0.072 Uiso 0.20 1 d PG E -3 C128 C 0.3626(2) 0.0062(15) 0.8209(2) 0.055(2) Uiso 0.20 1 d PG E -3 H128 H 0.3805 0.0102 0.8637 0.067 Uiso 0.20 1 d PG E -3 C129 C 0.2796(4) 0.019(2) 0.8710(4) 0.172(16) Uiso 0.20 1 d PG E -3 H12I H 0.3046 0.0218 0.9085 0.258 Uiso 0.20 1 d PG E -3 H12J H 0.2594 0.0724 0.8676 0.258 Uiso 0.20 1 d PG E -3 H12K H 0.2565 -0.0300 0.8747 0.258 Uiso 0.20 1 d PG E -3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1_1 0.113(6) 0.120(8) 0.156(7) -0.024(6) 0.036(6) 0.005(6) C2_1 0.114(6) 0.122(7) 0.125(6) -0.021(6) 0.053(5) -0.026(6) C3_1 0.136(7) 0.123(7) 0.128(7) 0.005(6) 0.038(6) -0.018(6) C4_1 0.133(5) 0.129(7) 0.103(4) 0.016(6) 0.077(4) -0.007(6) C5_1 0.136(6) 0.123(6) 0.102(6) 0.003(5) 0.076(5) 0.010(6) C6_1 0.110(6) 0.117(7) 0.139(7) -0.025(6) 0.056(5) 0.009(5) C7_1 0.101(6) 0.097(6) 0.152(7) -0.015(6) 0.024(6) 0.028(5) C8_1 0.083(6) 0.071(5) 0.148(7) 0.016(5) -0.001(6) 0.028(5) C9_1 0.069(5) 0.092(6) 0.160(7) 0.011(6) -0.020(6) 0.013(5) C10_1 0.094(5) 0.116(7) 0.167(6) -0.007(7) 0.005(5) -0.014(7) C11_1 0.078(6) 0.121(8) 0.141(7) -0.004(6) -0.030(5) -0.048(6) C12_1 0.088(6) 0.108(8) 0.130(7) -0.008(6) 0.005(6) -0.044(6) C13_1 0.091(5) 0.094(6) 0.122(6) -0.002(5) 0.047(5) -0.034(5) C14_1 0.105(6) 0.086(6) 0.113(6) 0.010(5) 0.010(5) -0.043(5) C15_1 0.134(6) 0.086(5) 0.101(5) 0.032(4) 0.031(5) -0.032(5) C16_1 0.139(7) 0.106(6) 0.103(6) 0.027(6) 0.021(6) -0.026(6) C17_1 0.147(7) 0.134(7) 0.073(5) 0.041(5) 0.022(5) -0.008(6) C18_1 0.143(7) 0.148(7) 0.054(4) 0.012(5) 0.010(5) -0.005(6) C19_1 0.142(6) 0.145(8) 0.107(5) 0.006(6) 0.030(5) 0.009(6) C20_1 0.134(7) 0.135(7) 0.087(6) -0.009(6) 0.016(5) 0.008(6) C21_1 0.129(7) 0.110(6) 0.097(6) -0.020(6) 0.025(6) 0.027(6) C22_1 0.141(6) 0.101(6) 0.117(6) -0.013(5) 0.050(5) 0.031(5) C23_1 0.126(6) 0.077(5) 0.138(7) -0.009(5) 0.036(6) 0.035(5) C24_1 0.106(6) 0.062(4) 0.116(6) 0.010(4) 0.024(5) 0.036(4) C25_1 0.098(5) 0.067(4) 0.114(6) 0.010(5) -0.003(5) 0.033(4) C26_1 0.105(7) 0.054(4) 0.110(6) 0.015(4) -0.015(6) 0.026(5) C27_1 0.089(5) 0.058(4) 0.099(6) 0.025(4) -0.025(5) -0.002(4) C28_1 0.080(5) 0.085(5) 0.113(6) 0.041(5) -0.049(4) -0.007(4) C29_1 0.124(5) 0.108(7) 0.082(4) 0.029(5) -0.066(4) -0.033(6) C30_1 0.102(6) 0.130(8) 0.095(5) 0.004(6) -0.059(5) -0.044(6) C31_1 0.116(7) 0.122(7) 0.079(5) -0.014(6) -0.033(5) -0.055(6) C32_1 0.094(6) 0.101(7) 0.095(5) -0.018(5) -0.025(5) -0.052(5) C33_1 0.093(5) 0.096(6) 0.118(6) -0.036(5) 0.002(5) -0.049(5) C34_1 0.115(6) 0.076(5) 0.122(7) -0.008(5) -0.001(6) -0.026(5) C35_1 0.142(7) 0.097(6) 0.140(7) -0.004(6) 0.008(7) 0.001(6) C36_1 0.156(7) 0.092(6) 0.115(6) 0.034(5) -0.009(6) -0.003(6) C37_1 0.151(7) 0.115(7) 0.109(6) 0.055(5) -0.015(6) -0.004(6) C38_1 0.134(6) 0.126(6) 0.066(4) 0.054(4) 0.016(5) -0.004(6) C39_1 0.144(7) 0.160(7) 0.073(4) 0.055(5) -0.036(6) 0.000(7) C40_1 0.151(6) 0.161(7) 0.060(4) 0.028(4) -0.054(4) -0.010(6) C41_1 0.147(6) 0.174(7) 0.048(3) 0.002(6) -0.018(4) -0.006(8) C42_1 0.130(7) 0.156(7) 0.060(4) -0.012(5) 0.000(5) -0.009(6) C43_1 0.121(7) 0.158(7) 0.080(5) -0.029(6) -0.018(6) -0.021(6) C44_1 0.127(6) 0.111(6) 0.096(6) -0.044(5) -0.005(5) -0.007(6) C45_1 0.138(7) 0.090(6) 0.099(6) -0.025(5) 0.008(6) 0.007(6) C46_1 0.146(7) 0.066(4) 0.121(6) -0.009(5) 0.001(6) 0.008(5) C47_1 0.108(5) 0.048(3) 0.133(6) -0.019(4) -0.003(5) 0.009(4) C48_1 0.101(5) 0.045(3) 0.114(6) -0.001(4) -0.004(5) 0.002(3) C49_1 0.102(5) 0.051(3) 0.103(6) 0.003(4) -0.004(5) 0.017(4) C50_1 0.108(5) 0.053(3) 0.091(6) 0.015(4) 0.019(5) -0.002(4) C51_1 0.118(6) 0.073(4) 0.089(6) 0.023(4) -0.014(5) -0.022(5) C52_1 0.142(6) 0.107(6) 0.076(5) 0.046(5) -0.009(5) -0.019(6) C53_1 0.148(6) 0.121(7) 0.047(2) 0.027(4) -0.016(4) -0.040(6) C54_1 0.148(7) 0.159(8) 0.048(4) 0.001(5) 0.009(5) -0.035(7) C55_1 0.133(6) 0.134(7) 0.045(3) -0.026(4) 0.004(4) -0.064(6) C56_1 0.117(6) 0.145(7) 0.094(6) -0.054(5) 0.040(5) -0.041(6) C57_1 0.123(7) 0.118(7) 0.114(7) -0.036(6) 0.024(6) -0.037(6) C58_1 0.135(7) 0.125(7) 0.144(7) -0.033(6) 0.036(7) -0.003(7) C59_1 0.157(8) 0.126(7) 0.145(8) -0.009(7) 0.021(7) 0.011(7) C60_1 0.153(8) 0.129(7) 0.148(8) 0.013(7) 0.014(7) 0.038(7) C61_1 0.161(8) 0.123(7) 0.113(7) 0.033(6) -0.015(6) 0.041(7) C62_1 0.115(7) 0.135(7) 0.091(5) 0.047(5) -0.034(5) 0.021(6) C63_1 0.098(6) 0.134(7) 0.124(6) 0.042(6) -0.016(5) 0.030(6) C64_1 0.082(5) 0.144(7) 0.128(6) 0.022(6) -0.046(4) -0.002(5) C65_1 0.117(5) 0.166(8) 0.090(4) 0.008(5) -0.073(4) -0.007(6) C66_1 0.097(5) 0.145(7) 0.087(5) -0.015(5) -0.055(4) -0.028(5) C67_1 0.083(5) 0.110(6) 0.096(6) -0.022(5) -0.025(5) -0.029(5) C68_1 0.094(5) 0.085(5) 0.110(6) -0.032(5) -0.027(5) -0.038(4) C69_1 0.093(5) 0.062(4) 0.118(6) -0.032(4) -0.005(5) -0.030(3) C70_1 0.057(3) 0.072(4) 0.116(5) -0.023(4) 0.005(4) -0.023(3) C71_1 0.069(4) 0.069(4) 0.113(6) -0.001(4) 0.013(4) -0.019(3) C72_1 0.077(4) 0.068(4) 0.080(4) 0.018(4) 0.024(3) -0.014(4) C73_1 0.095(5) 0.079(4) 0.091(5) 0.038(4) 0.023(4) -0.009(4) C74_1 0.118(6) 0.105(6) 0.077(5) 0.039(5) 0.024(5) -0.021(5) C75_1 0.106(5) 0.138(8) 0.083(4) 0.005(5) 0.045(4) -0.018(6) C76_1 0.126(6) 0.161(8) 0.069(5) -0.018(6) 0.048(5) -0.044(6) C77_1 0.132(7) 0.141(8) 0.106(6) -0.032(7) 0.053(6) -0.022(7) C78_1 0.128(7) 0.135(8) 0.137(7) -0.039(7) 0.068(5) 0.000(7) C79_1 0.135(7) 0.132(8) 0.149(7) -0.031(7) 0.054(7) 0.016(7) C80_1 0.118(7) 0.134(8) 0.156(7) 0.012(7) 0.040(6) 0.051(7) C81_1 0.093(5) 0.126(7) 0.128(7) 0.023(6) 0.033(5) 0.053(5) C82_1 0.055(4) 0.114(7) 0.122(6) 0.000(5) 0.028(4) 0.031(4) C83_1 0.046(2) 0.080(7) 0.140(5) 0.006(5) 0.027(3) 0.001(3) C84_1 0.041(3) 0.103(5) 0.140(6) 0.027(5) -0.013(4) -0.005(3) C85_1 0.047(3) 0.104(5) 0.109(6) -0.001(5) -0.008(4) -0.018(3) C86_1 0.049(3) 0.069(4) 0.086(4) -0.006(3) 0.020(3) -0.006(3) C87_1 0.052(3) 0.085(4) 0.093(4) -0.015(4) 0.036(3) -0.031(3) C88_1 0.054(3) 0.099(5) 0.080(4) 0.020(4) 0.026(3) 0.006(4) C89_1 0.063(3) 0.105(7) 0.074(3) -0.007(5) 0.036(2) -0.007(4) C90_1 0.099(5) 0.125(7) 0.110(6) -0.026(6) 0.055(5) 0.018(5) Ni1 0.02755(13) 0.03298(14) 0.03063(13) 0.000 -0.00416(8) 0.000 N1 0.0309(7) 0.0372(7) 0.0327(7) 0.000 -0.0059(5) 0.000 N2 0.0322(5) 0.0355(6) 0.0348(5) 0.0019(4) -0.0045(4) -0.0012(4) N3 0.0279(6) 0.0358(7) 0.0342(7) 0.000 -0.0038(5) 0.000 C91 0.0340(6) 0.0411(7) 0.0338(6) 0.0029(5) -0.0062(5) 0.0003(5) C92 0.0357(6) 0.0492(8) 0.0354(6) 0.0022(6) -0.0091(5) 0.0001(6) C93 0.0387(6) 0.0399(7) 0.0374(6) 0.0044(5) -0.0071(5) 0.0007(5) C94 0.0362(6) 0.0360(6) 0.0377(6) 0.0041(5) -0.0044(5) 0.0003(5) C95 0.0429(7) 0.0347(6) 0.0460(7) 0.0052(5) -0.0045(6) -0.0015(5) C96 0.0403(7) 0.0346(6) 0.0473(8) 0.0029(5) -0.0038(6) -0.0035(5) C97 0.0330(6) 0.0349(6) 0.0387(6) 0.0004(5) -0.0039(5) -0.0027(5) C98 0.0330(6) 0.0380(6) 0.0393(6) -0.0015(5) -0.0053(5) -0.0032(5) C99 0.0284(5) 0.0398(6) 0.0350(6) -0.0007(5) -0.0046(4) -0.0017(4) C100 0.0293(5) 0.0444(7) 0.0368(6) -0.0017(5) -0.0066(4) -0.0012(5) C101 0.0444(8) 0.0548(9) 0.0414(7) 0.0053(7) -0.0131(6) 0.0033(7) C102 0.0682(13) 0.0691(13) 0.0408(8) 0.0121(9) -0.0050(8) 0.0067(11) C103 0.0567(10) 0.0389(8) 0.0577(10) 0.0094(7) -0.0074(8) 0.0015(7) C104 0.0829(17) 0.0612(13) 0.0697(15) 0.0283(12) 0.0043(13) 0.0016(12) C105 0.0486(9) 0.0377(7) 0.0621(11) -0.0010(7) -0.0069(8) -0.0059(6) C106 0.0604(12) 0.0568(12) 0.0820(16) 0.0040(11) 0.0030(11) -0.0226(10) C107 0.0350(6) 0.0537(9) 0.0425(7) -0.0028(6) -0.0093(5) -0.0066(6) C108 0.0406(8) 0.0726(14) 0.0562(10) -0.0045(10) -0.0034(7) -0.0179(9) C109 0.080(4) 0.079(4) 0.059(3) 0.012(2) 0.003(2) -0.003(3) C110 0.082(3) 0.064(7) 0.069(3) 0.007(3) -0.003(2) 0.000(3) C111 0.109(6) 0.070(4) 0.082(4) 0.015(3) 0.008(4) 0.002(4) C112 0.123(7) 0.067(5) 0.092(6) 0.000(4) 0.026(6) -0.019(5) C113 0.123(7) 0.112(7) 0.064(3) 0.000(4) 0.010(4) -0.047(6) C114 0.076(3) 0.127(6) 0.066(3) -0.041(6) -0.006(2) 0.008(8) C115 0.105(7) 0.087(6) 0.112(8) 0.039(6) 0.022(6) 0.019(5) C116 0.053(2) 0.038(7) 0.050(2) 0.004(2) -0.0025(18) 0.000(2) C117 0.042(2) 0.072(4) 0.055(3) 0.019(8) -0.001(2) -0.005(9) C118 0.063(4) 0.116(7) 0.056(3) 0.034(8) -0.019(3) -0.031(9) C119 0.064(4) 0.121(11) 0.054(3) 0.001(7) -0.001(3) 0.044(8) C120 0.039(2) 0.065(6) 0.109(6) -0.008(11) 0.006(3) -0.008(8) C121 0.052(3) 0.081(6) 0.058(3) 0.011(9) 0.007(2) -0.015(8) C122 0.059(3) 0.061(10) 0.050(3) -0.003(4) 0.002(3) 0.009(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1_1 C6_1 1.406(16) . ? C1_1 C10_1 1.509(15) . ? C1_1 C2_1 1.526(17) . ? C2_1 C3_1 1.512(17) . ? C2_1 C13_1 1.514(16) . ? C3_1 C16_1 1.460(18) . ? C3_1 C4_1 1.482(19) . ? C4_1 C19_1 1.430(15) . ? C4_1 C5_1 1.471(17) . ? C5_1 C6_1 1.453(17) . ? C5_1 C22_1 1.500(17) . ? C6_1 C7_1 1.496(16) . ? C7_1 C8_1 1.283(16) . ? C7_1 C23_1 1.433(17) . ? C8_1 C9_1 1.481(16) . ? C8_1 C26_1 1.506(16) . ? C9_1 C10_1 1.387(16) . ? C9_1 C28_1 1.395(16) . ? C10_1 C11_1 1.361(18) . ? C11_1 C30_1 1.397(17) . ? C11_1 C12_1 1.480(17) . ? C12_1 C13_1 1.376(18) . ? C12_1 C32_1 1.479(17) . ? C13_1 C14_1 1.451(16) . ? C14_1 C34_1 1.407(16) . ? C14_1 C15_1 1.475(15) . ? C15_1 C16_1 1.441(17) . ? C15_1 C36_1 1.490(16) . ? C16_1 C17_1 1.461(17) . ? C17_1 C18_1 1.405(16) . ? C17_1 C38_1 1.464(16) . ? C18_1 C41_1 1.464(16) . ? C18_1 C19_1 1.478(16) . ? C19_1 C20_1 1.341(17) . ? C20_1 C21_1 1.469(17) . ? C20_1 C42_1 1.490(16) . ? C21_1 C22_1 1.433(17) . ? C21_1 C45_1 1.461(17) . ? C22_1 C23_1 1.412(16) . ? C23_1 C24_1 1.424(16) . ? C24_1 C46_1 1.454(16) . ? C24_1 C25_1 1.468(16) . ? C25_1 C26_1 1.347(16) . ? C25_1 C49_1 1.444(15) . ? C26_1 C27_1 1.338(16) . ? C27_1 C51_1 1.320(15) . ? C27_1 C28_1 1.443(13) . ? C28_1 C29_1 1.412(16) . ? C29_1 C53_1 1.402(14) . ? C29_1 C30_1 1.404(15) . ? C30_1 C31_1 1.511(17) . ? C31_1 C32_1 1.397(16) . ? C31_1 C55_1 1.417(16) . ? C32_1 C33_1 1.338(17) . ? C33_1 C57_1 1.450(16) . ? C33_1 C34_1 1.533(16) . ? C34_1 C35_1 1.455(17) . ? C35_1 C59_1 1.328(17) . ? C35_1 C36_1 1.522(17) . ? C36_1 C37_1 1.306(17) . ? C37_1 C38_1 1.460(17) . ? C37_1 C61_1 1.470(18) . ? C38_1 C39_1 1.528(16) . ? C39_1 C40_1 1.435(16) . ? C39_1 C62_1 1.466(17) . ? C40_1 C41_1 1.419(15) . ? C40_1 C65_1 1.554(15) . ? C41_1 C42_1 1.540(19) . ? C42_1 C43_1 1.333(16) . ? C43_1 C44_1 1.444(17) . ? C43_1 C66_1 1.560(17) . ? C44_1 C45_1 1.466(17) . ? C44_1 C68_1 1.488(16) . ? C45_1 C46_1 1.482(16) . ? C46_1 C47_1 1.473(16) . ? C47_1 C69_1 1.452(12) . ? C47_1 C48_1 1.505(13) . ? C48_1 C49_1 1.379(14) . ? C48_1 C71_1 1.446(11) . ? C49_1 C50_1 1.291(14) . ? C50_1 C73_1 1.423(14) . ? C50_1 C51_1 1.512(14) . ? C51_1 C52_1 1.334(16) . ? C52_1 C74_1 1.390(16) . ? C52_1 C53_1 1.419(14) . ? C53_1 C54_1 1.353(15) . ? C54_1 C76_1 1.370(16) . ? C54_1 C55_1 1.432(15) . ? C55_1 C56_1 1.491(17) . ? C56_1 C57_1 1.376(16) . ? C56_1 C77_1 1.450(16) . ? C57_1 C58_1 1.367(17) . ? C58_1 C59_1 1.464(17) . ? C58_1 C79_1 1.493(18) . ? C59_1 C60_1 1.501(18) . ? C60_1 C61_1 1.392(17) . ? C60_1 C80_1 1.403(18) . ? C61_1 C62_1 1.493(18) . ? C62_1 C63_1 1.437(17) . ? C63_1 C64_1 1.406(17) . ? C63_1 C81_1 1.502(17) . ? C64_1 C65_1 1.395(16) . ? C64_1 C84_1 1.453(14) . ? C65_1 C66_1 1.347(17) . ? C66_1 C67_1 1.368(16) . ? C67_1 C68_1 1.401(15) . ? C67_1 C85_1 1.436(13) . ? C68_1 C69_1 1.330(15) . ? C69_1 C70_1 1.407(12) . ? C70_1 C86_1 1.325(10) . ? C70_1 C71_1 1.439(12) . ? C71_1 C72_1 1.413(13) . ? C72_1 C73_1 1.319(13) . ? C72_1 C88_1 1.442(12) . ? C73_1 C74_1 1.330(15) . ? C74_1 C75_1 1.336(19) . ? C75_1 C76_1 1.401(15) . ? C75_1 C89_1 1.413(13) . ? C76_1 C77_1 1.409(17) . ? C77_1 C78_1 1.393(17) . ? C78_1 C79_1 1.338(17) . ? C78_1 C90_1 1.518(17) . ? C79_1 C80_1 1.510(18) . ? C80_1 C81_1 1.413(18) . ? C81_1 C82_1 1.524(16) . ? C82_1 C90_1 1.33(2) . ? C82_1 C83_1 1.368(15) . ? C83_1 C84_1 1.473(12) . ? C83_1 C87_1 1.493(13) . ? C84_1 C85_1 1.442(12) . ? C85_1 C86_1 1.422(12) . ? C86_1 C87_1 1.420(10) . ? C87_1 C88_1 1.356(11) . ? C88_1 C89_1 1.495(15) . ? C89_1 C90_1 1.382(16) . ? C1_2 C6_2 1.4036 . ? C1_2 C2_2 1.4719 . ? C1_2 C10_2 1.5217 . ? C2_2 C3_2 1.4647 . ? C2_2 C13_2 1.4959 . ? C3_2 C16_2 1.4501 . ? C3_2 C4_2 1.4829 . ? C4_2 C19_2 1.4202 . ? C4_2 C5_2 1.4834 . ? C5_2 C6_2 1.4382 . ? C5_2 C22_2 1.5009 . ? C6_2 C7_2 1.4819 . ? C7_2 C8_2 1.3085 . ? C7_2 C23_2 1.4127 . ? C8_2 C26_2 1.4611 . ? C8_2 C9_2 1.5023 . ? C9_2 C10_2 1.4158 . ? C9_2 C28_2 1.4205 . ? C10_2 C11_2 1.4127 . ? C11_2 C30_2 1.3734 . ? C11_2 C12_2 1.4829 . ? C12_2 C13_2 1.3822 . ? C12_2 C32_2 1.4614 . ? C13_2 C14_2 1.4235 . ? C14_2 C34_2 1.3535 . ? C14_2 C15_2 1.5056 . ? C15_2 C16_2 1.4267 . ? C15_2 C36_2 1.4389 . ? C16_2 C17_2 1.5127 . ? C17_2 C18_2 1.4024 . ? C17_2 C38_2 1.4179 . ? C18_2 C41_2 1.4513 . ? C18_2 C19_2 1.4835 . ? C19_2 C20_2 1.3553 . ? C20_2 C42_2 1.4766 . ? C20_2 C21_2 1.5009 . ? C21_2 C22_2 1.4569 . ? C21_2 C45_2 1.4859 . ? C22_2 C23_2 1.4547 . ? C23_2 C24_2 1.3470 . ? C24_2 C46_2 1.4955 . ? C24_2 C25_2 1.5015 . ? C25_2 C26_2 1.4090 . ? C25_2 C49_2 1.5576 . ? C26_2 C27_2 1.4463 . ? C27_2 C51_2 1.3590 . ? C27_2 C28_2 1.4895 . ? C28_2 C29_2 1.4057 . ? C29_2 C30_2 1.3972 . ? C29_2 C53_2 1.4385 . ? C30_2 C31_2 1.4509 . ? C31_2 C55_2 1.3576 . ? C31_2 C32_2 1.3790 . ? C32_2 C33_2 1.3222 . ? C33_2 C34_2 1.3816 . ? C33_2 C57_2 1.4094 . ? C34_2 C35_2 1.4482 . ? C35_2 C59_2 1.3444 . ? C35_2 C36_2 1.4649 . ? C36_2 C37_2 1.3384 . ? C37_2 C38_2 1.4067 . ? C37_2 C61_2 1.5215 . ? C38_2 C39_2 1.5264 . ? C39_2 C40_2 1.3779 . ? C39_2 C62_2 1.4391 . ? C40_2 C41_2 1.4689 . ? C40_2 C65_2 1.5381 . ? C41_2 C42_2 1.5439 . ? C42_2 C43_2 1.3623 . ? C43_2 C66_2 1.4104 . ? C43_2 C44_2 1.4752 . ? C44_2 C45_2 1.4424 . ? C44_2 C68_2 1.4576 . ? C45_2 C46_2 1.4574 . ? C46_2 C47_2 1.3942 . ? C47_2 C69_2 1.4521 . ? C47_2 C48_2 1.4725 . ? C48_2 C71_2 1.4493 . ? C48_2 C49_2 1.4807 . ? C49_2 C50_2 1.4973 . ? C50_2 C73_2 1.4190 . ? C50_2 C51_2 1.5101 . ? C51_2 C52_2 1.3999 . ? C52_2 C53_2 1.3273 . ? C52_2 C74_2 1.4625 . ? C53_2 C54_2 1.3861 . ? C54_2 C55_2 1.3412 . ? C54_2 C76_2 1.4264 . ? C55_2 C56_2 1.4581 . ? C56_2 C57_2 1.3457 . ? C56_2 C77_2 1.4268 . ? C57_2 C58_2 1.3805 . ? C58_2 C79_2 1.4308 . ? C58_2 C59_2 1.4430 . ? C59_2 C60_2 1.4280 . ? C60_2 C61_2 1.2954 . ? C60_2 C80_2 1.3609 . ? C61_2 C62_2 1.4154 . ? C62_2 C63_2 1.4608 . ? C63_2 C64_2 1.4333 . ? C63_2 C81_2 1.4528 . ? C64_2 C65_2 1.4329 . ? C64_2 C84_2 1.4786 . ? C65_2 C66_2 1.3829 . ? C66_2 C67_2 1.4210 . ? C67_2 C85_2 1.4219 . ? C67_2 C68_2 1.4262 . ? C68_2 C69_2 1.3070 . ? C69_2 C70_2 1.4073 . ? C70_2 C86_2 1.3577 . ? C70_2 C71_2 1.4585 . ? C71_2 C72_2 1.4135 . ? C72_2 C88_2 1.5180 . ? C72_2 C73_2 1.5574 . ? C73_2 C74_2 1.3988 . ? C74_2 C75_2 1.4104 . ? C75_2 C76_2 1.2652 . ? C75_2 C89_2 1.4357 . ? C76_2 C77_2 1.3689 . ? C77_2 C78_2 1.3450 . ? C78_2 C79_2 1.3735 . ? C78_2 C90_2 1.5127 . ? C79_2 C80_2 1.4923 . ? C80_2 C81_2 1.3877 . ? C81_2 C82_2 1.4980 . ? C82_2 C83_2 1.3959 . ? C82_2 C90_2 1.3990 . ? C83_2 C84_2 1.4713 . ? C83_2 C87_2 1.4845 . ? C84_2 C85_2 1.4507 . ? C85_2 C86_2 1.4405 . ? C86_2 C87_2 1.4389 . ? C87_2 C88_2 1.3888 . ? C88_2 C89_2 1.5240 . ? C89_2 C90_2 1.4568 . ? Ni1 N1 1.9562(17) . ? Ni1 N3 1.9584(17) . ? Ni1 N2 1.9605(15) 6_565 ? Ni1 N2 1.9605(15) . ? N1 C91 1.3759(18) 6_565 ? N1 C91 1.3760(18) . ? N2 C94 1.3748(19) . ? N2 C97 1.3764(19) . ? N3 C99 1.3773(18) . ? N3 C99 1.3773(18) 6_565 ? C91 C93 1.376(2) . ? C91 C92 1.447(2) . ? C92 C92 1.356(4) 6_565 ? C92 C101 1.496(2) . ? C93 C94 1.380(2) . ? C93 H93 0.9500 . ? C94 C95 1.444(2) . ? C95 C96 1.363(3) . ? C95 C103 1.501(3) . ? C96 C97 1.443(2) . ? C96 C105 1.499(3) . ? C97 C98 1.378(2) . ? C98 C99 1.371(2) . ? C98 H98 0.9500 . ? C99 C100 1.445(2) . ? C100 C100 1.360(4) 6_565 ? C100 C107 1.493(2) . ? C101 C102 1.537(3) . ? C101 H10B 0.9900 . ? C101 H10C 0.9900 . ? C102 H10D 0.9800 . ? C102 H10E 0.9800 . ? C102 H10F 0.9800 . ? C103 C104 1.533(4) . ? C103 H10G 0.9900 . ? C103 H10H 0.9900 . ? C104 H10I 0.9800 . ? C104 H10J 0.9800 . ? C104 H10K 0.9800 . ? C105 C106 1.525(4) . ? C105 H10L 0.9900 . ? C105 H10M 0.9900 . ? C106 H10N 0.9800 . ? C106 H10O 0.9800 . ? C106 H10P 0.9800 . ? C107 C108 1.539(3) . ? C107 H10Q 0.9900 . ? C107 H10R 0.9900 . ? C108 H10S 0.9800 . ? C108 H10T 0.9800 . ? C108 H10U 0.9800 . ? C109 C114 1.348(13) . ? C109 C110 1.380(9) . ? C109 C115 1.536(13) . ? C110 C111 1.418(10) . ? C110 H110 0.9500 . ? C111 C112 1.347(14) . ? C111 H111 0.9500 . ? C112 C113 1.412(16) . ? C112 H112 0.9500 . ? C113 C114 1.47(2) . ? C113 H113 0.9500 . ? C114 H114 0.9500 . ? C115 H11A 0.9800 . ? C115 H11B 0.9800 . ? C115 H11C 0.9800 . ? C116 C117 1.3883 . ? C116 C121 1.4396 . ? C116 C122 1.5214 . ? C117 C118 1.3735 . ? C117 H117 0.9500 . ? C118 C119 1.4259 . ? C118 H118 0.9499 . ? C119 C120 1.3738 . ? C119 H119 0.9501 . ? C120 C121 1.3691 . ? C120 H120 0.9502 . ? C121 H121 0.9499 . ? C122 H12A 0.9804 . ? C122 H12B 0.9799 . ? C122 H12C 0.9799 . ? C123 C128 1.3894 . ? C123 C124 1.3900 . ? C123 C129 1.4789 . ? C124 C125 1.3896 . ? C124 H124 0.9600 . ? C125 C126 1.3892 . ? C125 H125 0.9601 . ? C126 C127 1.3899 . ? C126 H126 0.9601 . ? C127 C128 1.3895 . ? C127 H127 0.9600 . ? C128 H128 0.9600 . ? C129 H12I 0.9599 . ? C129 H12J 0.9600 . ? C129 H12K 0.9599 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6_1 C1_1 C10_1 92.1(13) . . ? C6_1 C1_1 C2_1 128.7(14) . . ? C10_1 C1_1 C2_1 135.7(14) . . ? C3_1 C2_1 C13_1 126.0(14) . . ? C3_1 C2_1 C1_1 120.0(13) . . ? C13_1 C2_1 C1_1 111.2(13) . . ? C16_1 C3_1 C4_1 123.9(15) . . ? C16_1 C3_1 C2_1 112.2(15) . . ? C4_1 C3_1 C2_1 112.7(13) . . ? C19_1 C4_1 C5_1 128.9(16) . . ? C19_1 C4_1 C3_1 109.5(15) . . ? C5_1 C4_1 C3_1 117.9(14) . . ? C6_1 C5_1 C4_1 133.1(14) . . ? C6_1 C5_1 C22_1 109.9(13) . . ? C4_1 C5_1 C22_1 114.0(15) . . ? C1_1 C6_1 C5_1 105.3(14) . . ? C1_1 C6_1 C7_1 129.0(12) . . ? C5_1 C6_1 C7_1 100.3(13) . . ? C8_1 C7_1 C23_1 104.4(16) . . ? C8_1 C7_1 C6_1 130.1(14) . . ? C23_1 C7_1 C6_1 115.4(14) . . ? C7_1 C8_1 C9_1 102.7(13) . . ? C7_1 C8_1 C26_1 140.3(18) . . ? C9_1 C8_1 C26_1 110.4(12) . . ? C10_1 C9_1 C28_1 126.8(15) . . ? C10_1 C9_1 C8_1 123.0(16) . . ? C28_1 C9_1 C8_1 101.6(12) . . ? C11_1 C10_1 C9_1 111.9(12) . . ? C11_1 C10_1 C1_1 105.3(17) . . ? C9_1 C10_1 C1_1 132.4(16) . . ? C10_1 C11_1 C30_1 117.0(16) . . ? C10_1 C11_1 C12_1 120.3(18) . . ? C30_1 C11_1 C12_1 112.1(14) . . ? C13_1 C12_1 C32_1 105.2(15) . . ? C13_1 C12_1 C11_1 136.3(19) . . ? C32_1 C12_1 C11_1 106.1(13) . . ? C12_1 C13_1 C14_1 132.8(14) . . ? C12_1 C13_1 C2_1 108.9(15) . . ? C14_1 C13_1 C2_1 115.5(14) . . ? C34_1 C14_1 C13_1 116.5(12) . . ? C34_1 C14_1 C15_1 116.5(13) . . ? C13_1 C14_1 C15_1 120.4(14) . . ? C16_1 C15_1 C14_1 121.1(13) . . ? C16_1 C15_1 C36_1 125.1(14) . . ? C14_1 C15_1 C36_1 102.7(11) . . ? C15_1 C16_1 C3_1 124.2(15) . . ? C15_1 C16_1 C17_1 111.4(15) . . ? C3_1 C16_1 C17_1 120.4(15) . . ? C18_1 C17_1 C16_1 118.7(14) . . ? C18_1 C17_1 C38_1 107.0(13) . . ? C16_1 C17_1 C38_1 124.1(15) . . ? C17_1 C18_1 C41_1 119.0(14) . . ? C17_1 C18_1 C19_1 117.4(14) . . ? C41_1 C18_1 C19_1 114.3(12) . . ? C20_1 C19_1 C4_1 108.0(14) . . ? C20_1 C19_1 C18_1 110.9(13) . . ? C4_1 C19_1 C18_1 129.0(15) . . ? C19_1 C20_1 C21_1 134.5(15) . . ? C19_1 C20_1 C42_1 102.6(12) . . ? C21_1 C20_1 C42_1 121.6(15) . . ? C22_1 C21_1 C45_1 120.4(14) . . ? C22_1 C21_1 C20_1 112.9(14) . . ? C45_1 C21_1 C20_1 115.3(14) . . ? C23_1 C22_1 C21_1 122.0(15) . . ? C23_1 C22_1 C5_1 109.4(13) . . ? C21_1 C22_1 C5_1 121.0(14) . . ? C22_1 C23_1 C24_1 121.0(15) . . ? C22_1 C23_1 C7_1 104.1(14) . . ? C24_1 C23_1 C7_1 122.9(15) . . ? C23_1 C24_1 C46_1 116.0(14) . . ? C23_1 C24_1 C25_1 124.7(14) . . ? C46_1 C24_1 C25_1 115.7(13) . . ? C26_1 C25_1 C49_1 104.7(13) . . ? C26_1 C25_1 C24_1 114.2(14) . . ? C49_1 C25_1 C24_1 127.9(13) . . ? C27_1 C26_1 C25_1 138.4(16) . . ? C27_1 C26_1 C8_1 104.3(11) . . ? C25_1 C26_1 C8_1 112.5(15) . . ? C51_1 C27_1 C26_1 111.4(13) . . ? C51_1 C27_1 C28_1 126.4(12) . . ? C26_1 C27_1 C28_1 111.0(12) . . ? C9_1 C28_1 C29_1 124.7(13) . . ? C9_1 C28_1 C27_1 112.4(12) . . ? C29_1 C28_1 C27_1 112.5(13) . . ? C53_1 C29_1 C30_1 129.2(15) . . ? C53_1 C29_1 C28_1 120.3(13) . . ? C30_1 C29_1 C28_1 101.7(12) . . ? C11_1 C30_1 C29_1 135.4(16) . . ? C11_1 C30_1 C31_1 102.9(12) . . ? C29_1 C30_1 C31_1 110.5(15) . . ? C32_1 C31_1 C55_1 122.8(15) . . ? C32_1 C31_1 C30_1 112.7(12) . . ? C55_1 C31_1 C30_1 115.8(14) . . ? C33_1 C32_1 C31_1 110.6(16) . . ? C33_1 C32_1 C12_1 128.9(16) . . ? C31_1 C32_1 C12_1 105.9(13) . . ? C32_1 C33_1 C57_1 130.4(17) . . ? C32_1 C33_1 C34_1 117.9(15) . . ? C57_1 C33_1 C34_1 107.1(14) . . ? C14_1 C34_1 C35_1 104.1(13) . . ? C14_1 C34_1 C33_1 114.9(13) . . ? C35_1 C34_1 C33_1 131.2(14) . . ? C59_1 C35_1 C34_1 105.8(16) . . ? C59_1 C35_1 C36_1 121.1(17) . . ? C34_1 C35_1 C36_1 109.9(13) . . ? C37_1 C36_1 C15_1 117.7(16) . . ? C37_1 C36_1 C35_1 127.5(16) . . ? C15_1 C36_1 C35_1 106.9(12) . . ? C36_1 C37_1 C38_1 124.4(17) . . ? C36_1 C37_1 C61_1 103.0(16) . . ? C38_1 C37_1 C61_1 115.0(13) . . ? C37_1 C38_1 C17_1 115.6(14) . . ? C37_1 C38_1 C39_1 101.1(11) . . ? C17_1 C38_1 C39_1 135.1(13) . . ? C40_1 C39_1 C62_1 127.7(15) . . ? C40_1 C39_1 C38_1 111.4(14) . . ? C62_1 C39_1 C38_1 109.1(12) . . ? C41_1 C40_1 C39_1 112.9(14) . . ? C41_1 C40_1 C65_1 123.0(13) . . ? C39_1 C40_1 C65_1 116.9(14) . . ? C40_1 C41_1 C18_1 132.3(15) . . ? C40_1 C41_1 C42_1 122.9(14) . . ? C18_1 C41_1 C42_1 94.6(11) . . ? C43_1 C42_1 C20_1 120.6(14) . . ? C43_1 C42_1 C41_1 110.4(14) . . ? C20_1 C42_1 C41_1 115.3(12) . . ? C42_1 C43_1 C44_1 118.1(16) . . ? C42_1 C43_1 C66_1 127.9(16) . . ? C44_1 C43_1 C66_1 107.9(13) . . ? C43_1 C44_1 C45_1 123.4(15) . . ? C43_1 C44_1 C68_1 106.5(13) . . ? C45_1 C44_1 C68_1 119.5(14) . . ? C21_1 C45_1 C44_1 118.0(14) . . ? C21_1 C45_1 C46_1 114.5(13) . . ? C44_1 C45_1 C46_1 121.9(14) . . ? C24_1 C46_1 C47_1 116.6(13) . . ? C24_1 C46_1 C45_1 124.7(13) . . ? C47_1 C46_1 C45_1 114.2(13) . . ? C69_1 C47_1 C46_1 121.2(12) . . ? C69_1 C47_1 C48_1 106.3(10) . . ? C46_1 C47_1 C48_1 120.9(10) . . ? C49_1 C48_1 C71_1 119.6(10) . . ? C49_1 C48_1 C47_1 122.5(11) . . ? C71_1 C48_1 C47_1 106.7(9) . . ? C50_1 C49_1 C48_1 114.7(12) . . ? C50_1 C49_1 C25_1 128.2(12) . . ? C48_1 C49_1 C25_1 112.7(12) . . ? C49_1 C50_1 C73_1 129.0(13) . . ? C49_1 C50_1 C51_1 115.5(12) . . ? C73_1 C50_1 C51_1 105.4(9) . . ? C27_1 C51_1 C52_1 120.8(11) . . ? C27_1 C51_1 C50_1 121.6(13) . . ? C52_1 C51_1 C50_1 106.9(11) . . ? C51_1 C52_1 C74_1 107.7(12) . . ? C51_1 C52_1 C53_1 117.7(14) . . ? C74_1 C52_1 C53_1 126.1(12) . . ? C54_1 C53_1 C29_1 122.5(12) . . ? C54_1 C53_1 C52_1 106.9(10) . . ? C29_1 C53_1 C52_1 121.7(13) . . ? C53_1 C54_1 C76_1 125.0(13) . . ? C53_1 C54_1 C55_1 110.6(13) . . ? C76_1 C54_1 C55_1 113.8(12) . . ? C31_1 C55_1 C54_1 130.3(15) . . ? C31_1 C55_1 C56_1 125.1(12) . . ? C54_1 C55_1 C56_1 93.6(11) . . ? C57_1 C56_1 C77_1 114.4(14) . . ? C57_1 C56_1 C55_1 109.9(13) . . ? C77_1 C56_1 C55_1 120.4(13) . . ? C58_1 C57_1 C56_1 106.9(14) . . ? C58_1 C57_1 C33_1 127.9(16) . . ? C56_1 C57_1 C33_1 121.0(16) . . ? C57_1 C58_1 C59_1 112.9(16) . . ? C57_1 C58_1 C79_1 136.9(18) . . ? C59_1 C58_1 C79_1 95.3(13) . . ? C35_1 C59_1 C58_1 132.6(19) . . ? C35_1 C59_1 C60_1 114.1(18) . . ? C58_1 C59_1 C60_1 113.1(14) . . ? C61_1 C60_1 C80_1 120.4(19) . . ? C61_1 C60_1 C59_1 110.4(19) . . ? C80_1 C60_1 C59_1 110.5(14) . . ? C60_1 C61_1 C37_1 137.7(19) . . ? C60_1 C61_1 C62_1 116.9(18) . . ? C37_1 C61_1 C62_1 102.0(13) . . ? C63_1 C62_1 C39_1 109.0(16) . . ? C63_1 C62_1 C61_1 127.1(15) . . ? C39_1 C62_1 C61_1 109.7(13) . . ? C64_1 C63_1 C62_1 128.2(17) . . ? C64_1 C63_1 C81_1 117.0(14) . . ? C62_1 C63_1 C81_1 106.7(14) . . ? C65_1 C64_1 C63_1 122.7(14) . . ? C65_1 C64_1 C84_1 113.2(12) . . ? C63_1 C64_1 C84_1 117.9(13) . . ? C66_1 C65_1 C64_1 126.1(14) . . ? C66_1 C65_1 C40_1 111.7(14) . . ? C64_1 C65_1 C40_1 115.0(13) . . ? C65_1 C66_1 C67_1 124.2(15) . . ? C65_1 C66_1 C43_1 122.4(13) . . ? C67_1 C66_1 C43_1 103.1(12) . . ? C66_1 C67_1 C68_1 116.1(12) . . ? C66_1 C67_1 C85_1 113.8(14) . . ? C68_1 C67_1 C85_1 118.4(13) . . ? C69_1 C68_1 C67_1 124.7(13) . . ? C69_1 C68_1 C44_1 118.2(12) . . ? C67_1 C68_1 C44_1 106.4(12) . . ? C68_1 C69_1 C70_1 113.1(11) . . ? C68_1 C69_1 C47_1 124.8(12) . . ? C70_1 C69_1 C47_1 108.1(9) . . ? C86_1 C70_1 C69_1 129.4(11) . . ? C86_1 C70_1 C71_1 111.9(9) . . ? C69_1 C70_1 C71_1 110.6(8) . . ? C72_1 C71_1 C70_1 126.4(9) . . ? C72_1 C71_1 C48_1 118.2(9) . . ? C70_1 C71_1 C48_1 107.4(9) . . ? C73_1 C72_1 C71_1 121.5(10) . . ? C73_1 C72_1 C88_1 115.2(9) . . ? C71_1 C72_1 C88_1 116.6(9) . . ? C72_1 C73_1 C74_1 131.8(11) . . ? C72_1 C73_1 C50_1 114.3(12) . . ? C74_1 C73_1 C50_1 106.0(10) . . ? C73_1 C74_1 C75_1 113.9(13) . . ? C73_1 C74_1 C52_1 113.9(12) . . ? C75_1 C74_1 C52_1 125.2(11) . . ? C74_1 C75_1 C76_1 107.5(11) . . ? C74_1 C75_1 C89_1 126.3(13) . . ? C76_1 C75_1 C89_1 121.2(13) . . ? C54_1 C76_1 C75_1 127.3(13) . . ? C54_1 C76_1 C77_1 115.3(11) . . ? C75_1 C76_1 C77_1 110.4(13) . . ? C78_1 C77_1 C76_1 127.7(15) . . ? C78_1 C77_1 C56_1 131.9(15) . . ? C76_1 C77_1 C56_1 94.9(12) . . ? C79_1 C78_1 C77_1 113.6(17) . . ? C79_1 C78_1 C90_1 120.7(17) . . ? C77_1 C78_1 C90_1 123.1(16) . . ? C78_1 C79_1 C58_1 109.6(17) . . ? C78_1 C79_1 C80_1 114.7(18) . . ? C58_1 C79_1 C80_1 120.0(14) . . ? C60_1 C80_1 C81_1 118.9(18) . . ? C60_1 C80_1 C79_1 98.3(14) . . ? C81_1 C80_1 C79_1 134.4(18) . . ? C80_1 C81_1 C63_1 128.0(16) . . ? C80_1 C81_1 C82_1 99.3(15) . . ? C63_1 C81_1 C82_1 123.9(14) . . ? C90_1 C82_1 C83_1 109.6(13) . . ? C90_1 C82_1 C81_1 135.6(15) . . ? C83_1 C82_1 C81_1 112.2(13) . . ? C82_1 C83_1 C84_1 123.0(10) . . ? C82_1 C83_1 C87_1 124.0(10) . . ? C84_1 C83_1 C87_1 104.1(8) . . ? C85_1 C84_1 C64_1 119.5(11) . . ? C85_1 C84_1 C83_1 108.9(9) . . ? C64_1 C84_1 C83_1 122.3(10) . . ? C86_1 C85_1 C67_1 118.4(10) . . ? C86_1 C85_1 C84_1 108.9(10) . . ? C67_1 C85_1 C84_1 123.0(11) . . ? C70_1 C86_1 C87_1 124.5(9) . . ? C70_1 C86_1 C85_1 115.8(9) . . ? C87_1 C86_1 C85_1 108.5(8) . . ? C88_1 C87_1 C86_1 123.3(9) . . ? C88_1 C87_1 C83_1 118.1(9) . . ? C86_1 C87_1 C83_1 109.6(8) . . ? C87_1 C88_1 C72_1 116.1(10) . . ? C87_1 C88_1 C89_1 121.2(9) . . ? C72_1 C88_1 C89_1 118.3(9) . . ? C90_1 C89_1 C75_1 132.9(14) . . ? C90_1 C89_1 C88_1 109.2(10) . . ? C75_1 C89_1 C88_1 114.2(12) . . ? C82_1 C90_1 C89_1 136.8(14) . . ? C82_1 C90_1 C78_1 114.2(15) . . ? C89_1 C90_1 C78_1 104.3(14) . . ? C6_2 C1_2 C2_2 130.3 . . ? C6_2 C1_2 C10_2 99.1 . . ? C2_2 C1_2 C10_2 128.2 . . ? C3_2 C2_2 C1_2 120.5 . . ? C3_2 C2_2 C13_2 124.1 . . ? C1_2 C2_2 C13_2 111.0 . . ? C16_2 C3_2 C2_2 117.4 . . ? C16_2 C3_2 C4_2 123.5 . . ? C2_2 C3_2 C4_2 115.2 . . ? C19_2 C4_2 C3_2 111.0 . . ? C19_2 C4_2 C5_2 126.1 . . ? C3_2 C4_2 C5_2 114.7 . . ? C6_2 C5_2 C4_2 134.4 . . ? C6_2 C5_2 C22_2 106.7 . . ? C4_2 C5_2 C22_2 116.3 . . ? C1_2 C6_2 C5_2 104.1 . . ? C1_2 C6_2 C7_2 131.9 . . ? C5_2 C6_2 C7_2 101.6 . . ? C8_2 C7_2 C23_2 101.0 . . ? C8_2 C7_2 C6_2 126.3 . . ? C23_2 C7_2 C6_2 118.5 . . ? C7_2 C8_2 C26_2 144.3 . . ? C7_2 C8_2 C9_2 97.2 . . ? C26_2 C8_2 C9_2 115.1 . . ? C10_2 C9_2 C28_2 107.9 . . ? C10_2 C9_2 C8_2 136.9 . . ? C28_2 C9_2 C8_2 106.6 . . ? C11_2 C10_2 C9_2 113.1 . . ? C11_2 C10_2 C1_2 117.6 . . ? C9_2 C10_2 C1_2 116.0 . . ? C30_2 C11_2 C10_2 131.3 . . ? C30_2 C11_2 C12_2 107.6 . . ? C10_2 C11_2 C12_2 111.2 . . ? C13_2 C12_2 C32_2 107.1 . . ? C13_2 C12_2 C11_2 131.1 . . ? C32_2 C12_2 C11_2 103.7 . . ? C12_2 C13_2 C14_2 126.8 . . ? C12_2 C13_2 C2_2 117.2 . . ? C14_2 C13_2 C2_2 114.8 . . ? C34_2 C14_2 C13_2 118.4 . . ? C34_2 C14_2 C15_2 113.1 . . ? C13_2 C14_2 C15_2 122.8 . . ? C16_2 C15_2 C36_2 127.6 . . ? C16_2 C15_2 C14_2 119.3 . . ? C36_2 C15_2 C14_2 103.7 . . ? C15_2 C16_2 C3_2 121.3 . . ? C15_2 C16_2 C17_2 109.8 . . ? C3_2 C16_2 C17_2 120.5 . . ? C18_2 C17_2 C38_2 108.3 . . ? C18_2 C17_2 C16_2 117.2 . . ? C38_2 C17_2 C16_2 124.6 . . ? C17_2 C18_2 C41_2 118.1 . . ? C17_2 C18_2 C19_2 118.3 . . ? C41_2 C18_2 C19_2 111.0 . . ? C20_2 C19_2 C4_2 114.9 . . ? C20_2 C19_2 C18_2 113.5 . . ? C4_2 C19_2 C18_2 128.8 . . ? C19_2 C20_2 C42_2 101.1 . . ? C19_2 C20_2 C21_2 125.9 . . ? C42_2 C20_2 C21_2 125.2 . . ? C22_2 C21_2 C45_2 124.3 . . ? C22_2 C21_2 C20_2 118.1 . . ? C45_2 C21_2 C20_2 110.1 . . ? C23_2 C22_2 C21_2 117.7 . . ? C23_2 C22_2 C5_2 112.0 . . ? C21_2 C22_2 C5_2 117.6 . . ? C24_2 C23_2 C7_2 127.0 . . ? C24_2 C23_2 C22_2 123.0 . . ? C7_2 C23_2 C22_2 99.0 . . ? C23_2 C24_2 C46_2 117.0 . . ? C23_2 C24_2 C25_2 124.9 . . ? C46_2 C24_2 C25_2 113.8 . . ? C26_2 C25_2 C24_2 112.4 . . ? C26_2 C25_2 C49_2 97.6 . . ? C24_2 C25_2 C49_2 135.2 . . ? C25_2 C26_2 C27_2 149.2 . . ? C25_2 C26_2 C8_2 110.2 . . ? C27_2 C26_2 C8_2 96.0 . . ? C51_2 C27_2 C26_2 106.5 . . ? C51_2 C27_2 C28_2 117.8 . . ? C26_2 C27_2 C28_2 119.0 . . ? C29_2 C28_2 C9_2 141.1 . . ? C29_2 C28_2 C27_2 105.4 . . ? C9_2 C28_2 C27_2 102.0 . . ? C30_2 C29_2 C28_2 102.5 . . ? C30_2 C29_2 C53_2 112.7 . . ? C28_2 C29_2 C53_2 133.4 . . ? C11_2 C30_2 C29_2 120.4 . . ? C11_2 C30_2 C31_2 111.3 . . ? C29_2 C30_2 C31_2 118.6 . . ? C55_2 C31_2 C32_2 123.0 . . ? C55_2 C31_2 C30_2 124.8 . . ? C32_2 C31_2 C30_2 105.2 . . ? C33_2 C32_2 C31_2 109.9 . . ? C33_2 C32_2 C12_2 125.6 . . ? C31_2 C32_2 C12_2 111.7 . . ? C32_2 C33_2 C34_2 121.7 . . ? C32_2 C33_2 C57_2 133.0 . . ? C34_2 C33_2 C57_2 100.9 . . ? C14_2 C34_2 C33_2 116.6 . . ? C14_2 C34_2 C35_2 105.5 . . ? C33_2 C34_2 C35_2 127.0 . . ? C59_2 C35_2 C34_2 125.3 . . ? C59_2 C35_2 C36_2 120.9 . . ? C34_2 C35_2 C36_2 109.9 . . ? C37_2 C36_2 C15_2 114.1 . . ? C37_2 C36_2 C35_2 124.3 . . ? C15_2 C36_2 C35_2 107.1 . . ? C36_2 C37_2 C38_2 128.8 . . ? C36_2 C37_2 C61_2 107.9 . . ? C38_2 C37_2 C61_2 113.6 . . ? C37_2 C38_2 C17_2 114.1 . . ? C37_2 C38_2 C39_2 101.8 . . ? C17_2 C38_2 C39_2 135.1 . . ? C40_2 C39_2 C62_2 126.3 . . ? C40_2 C39_2 C38_2 113.2 . . ? C62_2 C39_2 C38_2 109.7 . . ? C39_2 C40_2 C41_2 112.2 . . ? C39_2 C40_2 C65_2 120.0 . . ? C41_2 C40_2 C65_2 118.7 . . ? C18_2 C41_2 C40_2 131.5 . . ? C18_2 C41_2 C42_2 96.5 . . ? C40_2 C41_2 C42_2 123.8 . . ? C43_2 C42_2 C20_2 123.7 . . ? C43_2 C42_2 C41_2 110.3 . . ? C20_2 C42_2 C41_2 116.1 . . ? C42_2 C43_2 C66_2 126.1 . . ? C42_2 C43_2 C44_2 112.4 . . ? C66_2 C43_2 C44_2 113.8 . . ? C45_2 C44_2 C68_2 121.5 . . ? C45_2 C44_2 C43_2 126.8 . . ? C68_2 C44_2 C43_2 102.8 . . ? C44_2 C45_2 C46_2 121.9 . . ? C44_2 C45_2 C21_2 121.0 . . ? C46_2 C45_2 C21_2 110.9 . . ? C47_2 C46_2 C45_2 111.7 . . ? C47_2 C46_2 C24_2 117.1 . . ? C45_2 C46_2 C24_2 126.1 . . ? C46_2 C47_2 C69_2 125.6 . . ? C46_2 C47_2 C48_2 114.9 . . ? C69_2 C47_2 C48_2 108.2 . . ? C71_2 C48_2 C47_2 105.9 . . ? C71_2 C48_2 C49_2 102.1 . . ? C47_2 C48_2 C49_2 142.6 . . ? C48_2 C49_2 C50_2 142.8 . . ? C48_2 C49_2 C25_2 88.5 . . ? C50_2 C49_2 C25_2 125.2 . . ? C73_2 C50_2 C49_2 113.2 . . ? C73_2 C50_2 C51_2 119.3 . . ? C49_2 C50_2 C51_2 117.6 . . ? C27_2 C51_2 C52_2 131.9 . . ? C27_2 C51_2 C50_2 123.8 . . ? C52_2 C51_2 C50_2 95.7 . . ? C53_2 C52_2 C51_2 113.5 . . ? C53_2 C52_2 C74_2 120.6 . . ? C51_2 C52_2 C74_2 113.7 . . ? C52_2 C53_2 C54_2 110.4 . . ? C52_2 C53_2 C29_2 115.8 . . ? C54_2 C53_2 C29_2 126.9 . . ? C55_2 C54_2 C53_2 118.7 . . ? C55_2 C54_2 C76_2 105.4 . . ? C53_2 C54_2 C76_2 123.2 . . ? C54_2 C55_2 C31_2 118.0 . . ? C54_2 C55_2 C56_2 107.7 . . ? C31_2 C55_2 C56_2 123.3 . . ? C57_2 C56_2 C77_2 122.9 . . ? C57_2 C56_2 C55_2 114.6 . . ? C77_2 C56_2 C55_2 109.6 . . ? C56_2 C57_2 C58_2 99.2 . . ? C56_2 C57_2 C33_2 116.0 . . ? C58_2 C57_2 C33_2 138.8 . . ? C57_2 C58_2 C79_2 134.5 . . ? C57_2 C58_2 C59_2 113.7 . . ? C79_2 C58_2 C59_2 100.2 . . ? C35_2 C59_2 C60_2 117.5 . . ? C35_2 C59_2 C58_2 112.7 . . ? C60_2 C59_2 C58_2 107.7 . . ? C61_2 C60_2 C80_2 118.3 . . ? C61_2 C60_2 C59_2 116.4 . . ? C80_2 C60_2 C59_2 117.4 . . ? C60_2 C61_2 C62_2 121.6 . . ? C60_2 C61_2 C37_2 130.4 . . ? C62_2 C61_2 C37_2 103.4 . . ? C61_2 C62_2 C39_2 110.5 . . ? C61_2 C62_2 C63_2 121.4 . . ? C39_2 C62_2 C63_2 115.2 . . ? C64_2 C63_2 C81_2 118.7 . . ? C64_2 C63_2 C62_2 119.4 . . ? C81_2 C63_2 C62_2 113.5 . . ? C65_2 C64_2 C63_2 126.3 . . ? C65_2 C64_2 C84_2 110.2 . . ? C63_2 C64_2 C84_2 117.1 . . ? C66_2 C65_2 C64_2 130.6 . . ? C66_2 C65_2 C40_2 110.5 . . ? C64_2 C65_2 C40_2 112.5 . . ? C65_2 C66_2 C43_2 127.9 . . ? C65_2 C66_2 C67_2 117.4 . . ? C43_2 C66_2 C67_2 102.6 . . ? C66_2 C67_2 C85_2 118.2 . . ? C66_2 C67_2 C68_2 113.2 . . ? C85_2 C67_2 C68_2 118.5 . . ? C69_2 C68_2 C67_2 124.2 . . ? C69_2 C68_2 C44_2 116.2 . . ? C67_2 C68_2 C44_2 107.0 . . ? C68_2 C69_2 C70_2 115.1 . . ? C68_2 C69_2 C47_2 122.8 . . ? C70_2 C69_2 C47_2 108.4 . . ? C86_2 C70_2 C69_2 127.8 . . ? C86_2 C70_2 C71_2 116.8 . . ? C69_2 C70_2 C71_2 108.2 . . ? C72_2 C71_2 C48_2 116.3 . . ? C72_2 C71_2 C70_2 121.1 . . ? C48_2 C71_2 C70_2 108.6 . . ? C71_2 C72_2 C88_2 119.3 . . ? C71_2 C72_2 C73_2 139.8 . . ? C88_2 C72_2 C73_2 94.5 . . ? C74_2 C73_2 C50_2 99.8 . . ? C74_2 C73_2 C72_2 145.1 . . ? C50_2 C73_2 C72_2 104.2 . . ? C73_2 C74_2 C75_2 115.1 . . ? C73_2 C74_2 C52_2 110.5 . . ? C75_2 C74_2 C52_2 127.3 . . ? C76_2 C75_2 C74_2 106.6 . . ? C76_2 C75_2 C89_2 139.1 . . ? C74_2 C75_2 C89_2 108.3 . . ? C75_2 C76_2 C77_2 115.7 . . ? C75_2 C76_2 C54_2 128.7 . . ? C77_2 C76_2 C54_2 114.3 . . ? C78_2 C77_2 C76_2 115.4 . . ? C78_2 C77_2 C56_2 132.9 . . ? C76_2 C77_2 C56_2 102.1 . . ? C77_2 C78_2 C79_2 103.9 . . ? C77_2 C78_2 C90_2 126.4 . . ? C79_2 C78_2 C90_2 124.7 . . ? C78_2 C79_2 C58_2 118.9 . . ? C78_2 C79_2 C80_2 114.3 . . ? C58_2 C79_2 C80_2 117.6 . . ? C60_2 C80_2 C81_2 125.6 . . ? C60_2 C80_2 C79_2 96.8 . . ? C81_2 C80_2 C79_2 130.0 . . ? C80_2 C81_2 C63_2 118.2 . . ? C80_2 C81_2 C82_2 108.4 . . ? C63_2 C81_2 C82_2 123.6 . . ? C83_2 C82_2 C90_2 113.1 . . ? C83_2 C82_2 C81_2 114.3 . . ? C90_2 C82_2 C81_2 130.2 . . ? C82_2 C83_2 C84_2 121.8 . . ? C82_2 C83_2 C87_2 124.8 . . ? C84_2 C83_2 C87_2 105.4 . . ? C85_2 C84_2 C83_2 108.5 . . ? C85_2 C84_2 C64_2 121.3 . . ? C83_2 C84_2 C64_2 121.2 . . ? C67_2 C85_2 C86_2 118.8 . . ? C67_2 C85_2 C84_2 122.0 . . ? C86_2 C85_2 C84_2 109.0 . . ? C70_2 C86_2 C87_2 124.6 . . ? C70_2 C86_2 C85_2 115.4 . . ? C87_2 C86_2 C85_2 107.7 . . ? C88_2 C87_2 C86_2 120.2 . . ? C88_2 C87_2 C83_2 121.7 . . ? C86_2 C87_2 C83_2 109.4 . . ? C87_2 C88_2 C72_2 117.1 . . ? C87_2 C88_2 C89_2 115.3 . . ? C72_2 C88_2 C89_2 120.9 . . ? C75_2 C89_2 C90_2 104.6 . . ? C75_2 C89_2 C88_2 133.7 . . ? C90_2 C89_2 C88_2 117.8 . . ? C82_2 C90_2 C89_2 126.6 . . ? C82_2 C90_2 C78_2 112.4 . . ? C89_2 C90_2 C78_2 116.9 . . ? N1 Ni1 N3 178.46(7) . . ? N1 Ni1 N2 90.00(3) . 6_565 ? N3 Ni1 N2 89.97(3) . 6_565 ? N1 Ni1 N2 90.00(3) . . ? N3 Ni1 N2 89.97(3) . . ? N2 Ni1 N2 178.06(7) 6_565 . ? C91 N1 C91 104.39(17) 6_565 . ? C91 N1 Ni1 127.80(8) 6_565 . ? C91 N1 Ni1 127.80(8) . . ? C94 N2 C97 104.12(14) . . ? C94 N2 Ni1 127.99(10) . . ? C97 N2 Ni1 127.89(10) . . ? C99 N3 C99 104.24(17) . 6_565 ? C99 N3 Ni1 127.84(8) . . ? C99 N3 Ni1 127.85(8) 6_565 . ? C93 C91 N1 125.44(13) . . ? C93 C91 C92 123.17(15) . . ? N1 C91 C92 111.38(15) . . ? C92 C92 C91 106.42(10) 6_565 . ? C92 C92 C101 128.65(11) 6_565 . ? C91 C92 C101 124.87(17) . . ? C91 C93 C94 123.68(14) . . ? C91 C93 H93 118.2 . . ? C94 C93 H93 118.2 . . ? N2 C94 C93 125.05(15) . . ? N2 C94 C95 111.63(14) . . ? C93 C94 C95 123.32(15) . . ? C96 C95 C94 106.36(13) . . ? C96 C95 C103 128.86(16) . . ? C94 C95 C103 124.76(16) . . ? C95 C96 C97 106.08(14) . . ? C95 C96 C105 129.27(15) . . ? C97 C96 C105 124.63(16) . . ? N2 C97 C98 124.98(14) . . ? N2 C97 C96 111.82(13) . . ? C98 C97 C96 123.20(15) . . ? C99 C98 C97 124.08(14) . . ? C99 C98 H98 118.0 . . ? C97 C98 H98 118.0 . . ? C98 C99 N3 125.21(13) . . ? C98 C99 C100 123.26(14) . . ? N3 C99 C100 111.52(14) . . ? C100 C100 C99 106.36(9) 6_565 . ? C100 C100 C107 128.45(10) 6_565 . ? C99 C100 C107 125.02(16) . . ? C92 C101 C102 112.63(17) . . ? C92 C101 H10B 109.1 . . ? C102 C101 H10B 109.1 . . ? C92 C101 H10C 109.1 . . ? C102 C101 H10C 109.1 . . ? H10B C101 H10C 107.8 . . ? C101 C102 H10D 109.5 . . ? C101 C102 H10E 109.5 . . ? H10D C102 H10E 109.5 . . ? C101 C102 H10F 109.5 . . ? H10D C102 H10F 109.5 . . ? H10E C102 H10F 109.5 . . ? C95 C103 C104 112.6(2) . . ? C95 C103 H10G 109.1 . . ? C104 C103 H10G 109.1 . . ? C95 C103 H10H 109.1 . . ? C104 C103 H10H 109.1 . . ? H10G C103 H10H 107.8 . . ? C103 C104 H10I 109.5 . . ? C103 C104 H10J 109.5 . . ? H10I C104 H10J 109.5 . . ? C103 C104 H10K 109.5 . . ? H10I C104 H10K 109.5 . . ? H10J C104 H10K 109.5 . . ? C96 C105 C106 113.1(2) . . ? C96 C105 H10L 109.0 . . ? C106 C105 H10L 109.0 . . ? C96 C105 H10M 109.0 . . ? C106 C105 H10M 109.0 . . ? H10L C105 H10M 107.8 . . ? C105 C106 H10N 109.5 . . ? C105 C106 H10O 109.5 . . ? H10N C106 H10O 109.5 . . ? C105 C106 H10P 109.5 . . ? H10N C106 H10P 109.5 . . ? H10O C106 H10P 109.5 . . ? C100 C107 C108 111.68(16) . . ? C100 C107 H10Q 109.3 . . ? C108 C107 H10Q 109.3 . . ? C100 C107 H10R 109.3 . . ? C108 C107 H10R 109.3 . . ? H10Q C107 H10R 107.9 . . ? C107 C108 H10S 109.5 . . ? C107 C108 H10T 109.5 . . ? H10S C108 H10T 109.5 . . ? C107 C108 H10U 109.5 . . ? H10S C108 H10U 109.5 . . ? H10T C108 H10U 109.5 . . ? C114 C109 C110 120.4(10) . . ? C114 C109 C115 121.4(11) . . ? C110 C109 C115 118.1(8) . . ? C109 C110 C111 121.2(7) . . ? C109 C110 H110 119.4 . . ? C111 C110 H110 119.4 . . ? C112 C111 C110 119.9(8) . . ? C112 C111 H111 120.1 . . ? C110 C111 H111 120.1 . . ? C111 C112 C113 120.4(9) . . ? C111 C112 H112 119.8 . . ? C113 C112 H112 119.8 . . ? C112 C113 C114 118.5(7) . . ? C112 C113 H113 120.7 . . ? C114 C113 H113 120.7 . . ? C109 C114 C113 119.4(10) . . ? C109 C114 H114 120.3 . . ? C113 C114 H114 120.3 . . ? C117 C116 C121 118.5 . . ? C117 C116 C122 118.6 . . ? C121 C116 C122 117.3 . . ? C118 C117 C116 119.9 . . ? C118 C117 H117 120.1 . . ? C116 C117 H117 120.1 . . ? C117 C118 C119 119.3 . . ? C117 C118 H118 120.4 . . ? C119 C118 H118 120.4 . . ? C117 C118 H128 120.8 . . ? C119 C118 H128 111.7 . . ? C120 C119 C118 119.9 . . ? C120 C119 H119 120.0 . . ? C118 C119 H119 120.0 . . ? C121 C120 C119 119.5 . . ? C121 C120 H120 120.2 . . ? C119 C120 H120 120.2 . . ? C120 C121 C116 119.8 . . ? C120 C121 H121 120.1 . . ? C116 C121 H121 120.1 . . ? C116 C122 H12A 109.5 . . ? C116 C122 H12B 109.5 . . ? H12A C122 H12B 109.4 . . ? C116 C122 H12C 109.5 . . ? H12A C122 H12C 109.5 . . ? H12B C122 H12C 109.5 . . ? C128 C123 C124 120.0 . . ? C128 C123 C129 117.4 . . ? C124 C123 C129 122.6 . . ? C125 C124 C123 120.0 . . ? C126 C125 C124 120.0 . . ? C125 C126 C127 120.0 . . ? H117 C126 H126 110.0 . . ? C128 C127 C126 120.0 . . ? C123 C128 C127 120.0 . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 40.11 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 1.016 _refine_diff_density_min -0.601 _refine_diff_density_rms 0.083