TITL PROPIO2 in P2(1)/n CELL 0.71073 13.406 15.313 22.217 90.00 106.75 90.00 ZERR 4.00 0.003 0.003 0.004 0.00 0.03 0.00 LATT 1 SYMM .5-X, .5+Y, .5-Z SFAC C H B N O V UNIT 96 120 8 48 20 8 HKLF 4 MERG 2 OMIT 4 L.S. 8 BOND 0.5 LIST -1 -1 FMAP 2 PLAN 20 WGHT 0.000800 0 0 0.0000 FVAR 1.47706 BLOC 1 V1 6 0.42049 0.03437 0.24729 11.00000 0.04483 0.04133 = 0.05288 0.00080 0.01936 -0.00200 0.00009 0.00008 0.00006 0.00072 0.00073 0.00080 0.00066 0.00061 0.00062 V2 6 0.61414 0.16504 0.25009 11.00000 0.04390 0.03592 = 0.05238 -0.00155 0.01832 -0.00357 0.00009 0.00008 0.00006 0.00070 0.00071 0.00079 0.00064 0.00060 0.00059 N1 4 0.84930 0.15610 0.31090 11.00000 0.05049 0.05260 = 0.05794 -0.00299 0.01261 0.00045 0.00046 0.00041 0.00029 0.00374 0.00413 0.00413 0.00353 0.00325 0.00332 N2 4 0.75506 0.13543 0.31943 11.00000 0.05586 0.04638 = 0.05832 0.00097 0.02113 -0.01076 0.00047 0.00040 0.00030 0.00399 0.00394 0.00438 0.00346 0.00341 0.00328 N3 4 0.68907 0.29016 0.25173 11.00000 0.05000 0.03950 = 0.06230 -0.00327 0.02743 -0.00402 0.00045 0.00037 0.00030 0.00365 0.00377 0.00427 0.00324 0.00319 0.00299 N4 4 0.79076 0.29444 0.25160 11.00000 0.06072 0.03477 = 0.05865 0.00022 0.02025 -0.01562 0.00048 0.00036 0.00029 0.00399 0.00370 0.00428 0.00317 0.00342 0.00314 N5 4 0.79595 0.15702 0.19277 11.00000 0.04961 0.05099 = 0.06352 0.00536 0.02867 -0.00226 0.00045 0.00039 0.00029 0.00372 0.00410 0.00428 0.00351 0.00328 0.00324 N6 4 0.69158 0.13685 0.18212 11.00000 0.06252 0.03517 = 0.05163 0.00091 0.02385 -0.00533 0.00046 0.00036 0.00027 0.00399 0.00344 0.00389 0.00301 0.00324 0.00314 N7 4 0.45714 -0.07179 0.31200 11.00000 0.05030 0.04920 = 0.06139 0.00230 0.01933 -0.00487 0.00045 0.00041 0.00030 0.00369 0.00393 0.00436 0.00342 0.00328 0.00332 N8 4 0.40005 -0.14560 0.30221 11.00000 0.05454 0.04374 = 0.07175 0.01424 0.03073 0.00303 0.00046 0.00040 0.00031 0.00378 0.00385 0.00455 0.00356 0.00346 0.00329 N9 4 0.39499 -0.06500 0.17764 11.00000 0.05193 0.05124 = 0.05691 -0.00363 0.01566 -0.00235 0.00045 0.00042 0.00029 0.00376 0.00407 0.00429 0.00340 0.00328 0.00327 N10 4 0.34665 -0.14132 0.18458 11.00000 0.05776 0.04367 = 0.07229 -0.00405 0.02419 -0.00478 0.00047 0.00041 0.00031 0.00394 0.00392 0.00472 0.00357 0.00355 0.00338 N11 4 0.25884 0.00321 0.24527 11.00000 0.05253 0.05493 = 0.05467 0.00610 0.01881 0.00140 0.00046 0.00041 0.00029 0.00369 0.00418 0.00421 0.00340 0.00316 0.00335 N12 4 0.22899 -0.08168 0.24412 11.00000 0.05510 0.02981 = 0.07167 -0.00183 0.02350 -0.00889 0.00045 0.00037 0.00030 0.00390 0.00346 0.00461 0.00325 0.00351 0.00309 O1 5 0.54971 0.06351 0.24853 11.00000 0.04712 0.04654 = 0.03700 -0.00237 0.01223 0.01172 0.00033 0.00030 0.00020 0.00278 0.00291 0.00275 0.00239 0.00230 0.00235 O2 5 0.49084 0.21641 0.18230 11.00000 0.05106 0.04703 = 0.08591 0.01516 0.01684 -0.00343 0.00040 0.00033 0.00027 0.00330 0.00338 0.00425 0.00307 0.00306 0.00276 O3 5 0.35727 0.12755 0.18082 11.00000 0.04965 0.04996 = 0.06739 0.01315 0.01067 -0.00307 0.00038 0.00034 0.00025 0.00303 0.00338 0.00379 0.00290 0.00277 0.00273 O4 5 0.55384 0.21268 0.31797 11.00000 0.06499 0.05355 = 0.07288 -0.02085 0.03617 -0.01491 0.00040 0.00034 0.00026 0.00341 0.00353 0.00391 0.00296 0.00316 0.00288 O5 5 0.42338 0.12109 0.31765 11.00000 0.06577 0.05122 = 0.06600 -0.00625 0.03569 -0.00359 0.00040 0.00034 0.00025 0.00348 0.00347 0.00377 0.00298 0.00304 0.00298 C1 1 0.37626 0.31008 0.07949 11.00000 0.11017 0.09527 = 0.10496 0.03934 0.02088 0.02413 0.00082 0.00069 0.00053 0.00857 0.00837 0.00899 0.00712 0.00719 0.00719 AFIX 3 H1A 2 0.32622 0.34195 0.04736 11.00000 10.08000 0.00082 0.00069 0.00053 0.00000 H1B 2 0.41539 0.35001 0.11076 11.00000 10.08000 0.00082 0.00069 0.00053 0.00000 H1C 2 0.42271 0.27935 0.06115 11.00000 10.08000 0.00082 0.00069 0.00053 0.00000 AFIX 0 C2 1 0.32545 0.24672 0.11120 11.00000 0.07037 0.07415 = 0.08627 0.01769 0.01790 0.02329 0.00067 0.00060 0.00045 0.00584 0.00670 0.00717 0.00573 0.00538 0.00537 AFIX 3 H2A 2 0.27799 0.27781 0.12856 11.00000 10.08000 0.00067 0.00060 0.00045 0.00000 H2B 2 0.28524 0.20791 0.07947 11.00000 10.08000 0.00067 0.00060 0.00045 0.00000 AFIX 0 C3 1 0.39667 0.19222 0.16213 11.00000 0.05981 0.04703 = 0.05606 0.00206 0.02243 0.00625 0.00063 0.00053 0.00038 0.00543 0.00500 0.00529 0.00421 0.00443 0.00439 C4 1 0.48101 0.18649 0.33889 11.00000 0.05867 0.06443 = 0.04809 -0.00627 0.02112 0.00267 0.00063 0.00057 0.00037 0.00506 0.00572 0.00498 0.00444 0.00425 0.00467 C5 1 0.46084 0.23450 0.39269 11.00000 0.08958 0.08359 = 0.07413 -0.03121 0.03098 -0.00310 0.00073 0.00065 0.00045 0.00684 0.00702 0.00675 0.00592 0.00578 0.00596 AFIX 3 H5A 2 0.45447 0.19187 0.42305 11.00000 10.08000 0.00073 0.00065 0.00045 0.00000 H5B 2 0.39540 0.26449 0.37817 11.00000 10.08000 0.00073 0.00065 0.00045 0.00000 AFIX 0 C6 1 0.53807 0.29655 0.42511 11.00000 0.17458 0.21260 = 0.11942 -0.07975 0.05327 -0.02079 0.00106 0.00097 0.00061 0.01416 0.01741 0.01205 0.01208 0.01080 0.01331 AFIX 3 H6A 2 0.51974 0.32367 0.45941 11.00000 10.08000 0.00106 0.00097 0.00061 0.00000 H6B 2 0.60356 0.26692 0.44077 11.00000 10.08000 0.00106 0.00097 0.00061 0.00000 H6C 2 0.54382 0.34037 0.39539 11.00000 10.08000 0.00106 0.00097 0.00061 0.00000 AFIX 0 C7 1 0.77603 0.09511 0.37451 11.00000 0.07466 0.06571 = 0.05155 -0.00085 0.01219 -0.01052 0.00067 0.00056 0.00040 0.00613 0.00588 0.00556 0.00484 0.00470 0.00491 AFIX 3 H7A 2 0.72433 0.07117 0.39203 11.00000 10.08000 0.00067 0.00056 0.00040 0.00000 AFIX 0 C8 1 0.88305 0.09078 0.40272 11.00000 0.08196 0.08096 = 0.06254 0.01389 -0.00488 -0.00555 0.00072 0.00062 0.00043 0.00660 0.00701 0.00618 0.00533 0.00512 0.00564 AFIX 3 H8A 2 0.91927 0.06719 0.44315 11.00000 10.08000 0.00072 0.00062 0.00043 0.00000 BLOC 2 AFIX 0 C9 1 0.92526 0.12942 0.36074 11.00000 0.04776 0.08936 = 0.07961 0.00305 0.00524 -0.00073 0.00063 0.00060 0.00043 0.00481 0.00709 0.00665 0.00564 0.00459 0.00486 AFIX 3 H9A 2 0.99824 0.13619 0.36522 11.00000 10.08000 0.00063 0.00060 0.00043 0.00000 AFIX 0 C10 1 0.65667 0.37256 0.24999 11.00000 0.07382 0.03551 = 0.08825 -0.00916 0.03355 -0.00300 0.00068 0.00049 0.00042 0.00555 0.00442 0.00663 0.00458 0.00516 0.00449 AFIX 3 H10A 2 0.58669 0.38935 0.24774 11.00000 10.08000 0.00068 0.00049 0.00042 0.00000 AFIX 0 C11 1 0.73617 0.42936 0.25091 11.00000 0.11359 0.03257 = 0.09776 -0.01326 0.04576 -0.00813 0.00080 0.00056 0.00045 0.00812 0.00467 0.00775 0.00507 0.00666 0.00555 AFIX 3 H11A 2 0.73384 0.49201 0.25121 11.00000 10.08000 0.00080 0.00056 0.00045 0.00000 AFIX 0 C12 1 0.81855 0.37909 0.25178 11.00000 0.07621 0.06184 = 0.06657 -0.00453 0.02718 -0.02151 0.00072 0.00057 0.00040 0.00609 0.00583 0.00594 0.00487 0.00500 0.00516 AFIX 3 H12A 2 0.88672 0.39923 0.25255 11.00000 10.08000 0.00072 0.00057 0.00040 0.00000 AFIX 0 C13 1 0.82683 0.13142 0.14319 11.00000 0.06253 0.07766 = 0.09407 -0.01269 0.05350 -0.00700 0.00068 0.00057 0.00046 0.00547 0.00646 0.00724 0.00578 0.00552 0.00510 AFIX 3 H13A 2 0.89680 0.13870 0.14008 11.00000 10.08000 0.00068 0.00057 0.00046 0.00000 AFIX 0 C14 1 0.74490 0.09403 0.10093 11.00000 0.09443 0.08907 = 0.06893 -0.02532 0.03316 -0.00540 0.00077 0.00065 0.00045 0.00723 0.00750 0.00670 0.00583 0.00593 0.00640 AFIX 3 H14A 2 0.74404 0.07024 0.06081 11.00000 10.08000 0.00077 0.00065 0.00045 0.00000 AFIX 0 C15 1 0.66285 0.09769 0.12610 11.00000 0.07386 0.05604 = 0.05633 -0.00809 0.03216 -0.01655 0.00066 0.00052 0.00038 0.00550 0.00518 0.00529 0.00440 0.00457 0.00454 AFIX 3 H15A 2 0.59431 0.07527 0.10644 11.00000 10.08000 0.00066 0.00052 0.00038 0.00000 AFIX 0 C16 1 0.17806 0.04889 0.24786 11.00000 0.04604 0.05222 = 0.08517 0.00256 0.01913 0.01731 0.00056 0.00053 0.00040 0.00476 0.00531 0.00643 0.00481 0.00435 0.00411 AFIX 3 H16A 2 0.18089 0.11131 0.25198 11.00000 10.08000 0.00056 0.00053 0.00040 0.00000 AFIX 0 C17 1 0.09218 0.00101 0.24533 11.00000 0.02874 0.08526 = 0.12315 -0.00311 0.02968 0.00326 0.00057 0.00063 0.00048 0.00433 0.00694 0.00860 0.00630 0.00486 0.00461 AFIX 3 H17A 2 0.02371 0.02058 0.24438 11.00000 10.08000 0.00057 0.00063 0.00048 0.00000 AFIX 0 C18 1 0.12888 -0.08356 0.24297 11.00000 0.04126 0.06704 = 0.10338 0.00858 0.03625 -0.01031 0.00056 0.00060 0.00043 0.00461 0.00597 0.00751 0.00554 0.00479 0.00444 AFIX 3 H18A 2 0.08907 -0.13598 0.24174 11.00000 10.08000 0.00056 0.00060 0.00043 0.00000 AFIX 0 C19 1 0.53038 -0.08231 0.36750 11.00000 0.06684 0.07145 = 0.05151 0.00672 0.01206 -0.00263 0.00064 0.00059 0.00038 0.00541 0.00617 0.00531 0.00484 0.00431 0.00493 AFIX 3 H19A 2 0.58082 -0.03879 0.38714 11.00000 10.08000 0.00064 0.00059 0.00038 0.00000 AFIX 0 C20 1 0.52116 -0.16317 0.39132 11.00000 0.08799 0.09529 = 0.06282 0.03116 0.02271 0.01092 0.00079 0.00069 0.00046 0.00708 0.00802 0.00637 0.00616 0.00562 0.00643 AFIX 3 H20A 2 0.56455 -0.18799 0.42962 11.00000 10.08000 0.00079 0.00069 0.00046 0.00000 AFIX 0 C21 1 0.43860 -0.20178 0.34934 11.00000 0.07823 0.06218 = 0.08942 0.01782 0.04194 0.00791 0.00073 0.00061 0.00047 0.00638 0.00605 0.00740 0.00553 0.00602 0.00529 AFIX 3 H21A 2 0.41204 -0.25932 0.35240 11.00000 10.08000 0.00073 0.00061 0.00047 0.00000 AFIX 0 C22 1 0.41915 -0.07203 0.12390 11.00000 0.06275 0.07142 = 0.05975 -0.00820 0.02307 -0.00516 0.00061 0.00059 0.00039 0.00519 0.00601 0.00560 0.00491 0.00440 0.00479 AFIX 3 H22A 2 0.45276 -0.02693 0.10686 11.00000 10.08000 0.00061 0.00059 0.00039 0.00000 AFIX 0 C23 1 0.38789 -0.15210 0.09598 11.00000 0.07958 0.08825 = 0.07278 -0.03013 0.03158 -0.00406 0.00070 0.00066 0.00046 0.00639 0.00743 0.00647 0.00598 0.00542 0.00578 AFIX 3 H23A 2 0.39771 -0.17384 0.05756 11.00000 10.08000 0.00070 0.00066 0.00046 0.00000 AFIX 0 C24 1 0.34205 -0.19353 0.13534 11.00000 0.06628 0.05902 = 0.08360 -0.02610 0.01189 -0.00253 0.00066 0.00059 0.00045 0.00561 0.00564 0.00695 0.00526 0.00524 0.00484 AFIX 3 H24A 2 0.31114 -0.25060 0.12894 11.00000 10.08000 0.00066 0.00059 0.00045 0.00000 AFIX 0 C25 1 0.19167 0.50265 0.08862 11.00000 0.17060 0.14602 = 0.12701 0.00101 0.09347 0.02464 0.00105 0.00085 0.00062 0.01278 0.01241 0.01244 0.00994 0.01080 0.01038 AFIX 3 H25A 2 0.18333 0.56470 0.08649 11.00000 10.08000 0.00105 0.00085 0.00062 0.00000 H25B 2 0.26409 0.48874 0.10572 11.00000 10.08000 0.00105 0.00085 0.00062 0.00000 H25C 2 0.15310 0.47890 0.11506 11.00000 10.08000 0.00105 0.00085 0.00062 0.00000 AFIX 0 C26 1 0.15637 0.46687 0.02876 11.00000 0.15689 0.17406 = 0.06863 0.03170 0.05010 0.05139 0.00120 0.00114 0.00068 0.01304 0.01524 0.00854 0.01053 0.00945 0.01152 N13 4 0.12768 0.43635 -0.01859 11.00000 0.20927 0.21320 = 0.09306 0.01811 0.03381 0.05174 0.00115 0.00104 0.00061 0.01412 0.01504 0.00892 0.01047 0.01006 0.01146 C27 1 0.32602 0.66365 -0.09037 11.00000 0.13872 0.10292 = 0.12078 0.02406 0.03590 0.01035 0.00097 0.00076 0.00058 0.01073 0.00969 0.01126 0.00848 0.00894 0.00848 AFIX 3 H27A 2 0.39183 0.68224 -0.09458 11.00000 10.08000 0.00097 0.00076 0.00058 0.00000 H27B 2 0.27505 0.70832 -0.10620 11.00000 10.08000 0.00097 0.00076 0.00058 0.00000 H27C 2 0.30506 0.61086 -0.11386 11.00000 10.08000 0.00097 0.00076 0.00058 0.00000 AFIX 0 C28 1 0.33362 0.64860 -0.02764 11.00000 0.10850 0.11243 = 0.07396 0.00277 -0.00086 -0.02067 0.00094 0.00087 0.00061 0.00889 0.00976 0.00803 0.00809 0.00725 0.00747 N14 4 0.33898 0.63372 0.02241 11.00000 0.20755 0.26171 = 0.09748 0.00846 0.02228 -0.07830 0.00117 0.00109 0.00060 0.01348 0.01784 0.00936 0.01153 0.00981 0.01259 C29 1 0.67776 0.83657 0.08894 11.00000 0.14462 0.14007 = 0.09288 0.02680 0.02852 0.00959 0.00099 0.00082 0.00054 0.01120 0.01183 0.00935 0.00881 0.00834 0.00965 AFIX 3 H29A 2 0.72248 0.79050 0.08324 11.00000 10.08000 0.00099 0.00082 0.00054 0.00000 H29B 2 0.62423 0.81273 0.10489 11.00000 10.08000 0.00099 0.00082 0.00054 0.00000 H29C 2 0.71782 0.87836 0.11826 11.00000 10.08000 0.00099 0.00082 0.00054 0.00000 AFIX 0 C30 1 0.63244 0.87725 0.03235 11.00000 0.14898 0.09248 = 0.06560 0.00599 0.02883 0.00647 0.00105 0.00079 0.00056 0.01114 0.00867 0.00753 0.00679 0.00779 0.00819 N15 4 0.59324 0.91204 -0.01144 11.00000 0.23305 0.15666 = 0.09596 0.05387 0.01575 0.01250 0.00111 0.00084 0.00054 0.01491 0.01126 0.00916 0.00849 0.00943 0.01070 C31 1 1.16206 0.00342 0.07133 11.00000 0.09008 0.13609 = 0.12032 -0.00755 -0.00493 0.01391 0.00083 0.00079 0.00059 0.00824 0.01149 0.01072 0.00889 0.00748 0.00829 AFIX 3 H31A 2 1.22407 0.03742 0.08312 11.00000 10.08000 0.00083 0.00079 0.00059 0.00000 H31B 2 1.15342 -0.02055 0.03032 11.00000 10.08000 0.00083 0.00079 0.00059 0.00000 H31C 2 1.16743 -0.04279 0.10115 11.00000 10.08000 0.00083 0.00079 0.00059 0.00000 AFIX 0 C32 1 1.07530 0.05420 0.07012 11.00000 0.09227 0.11949 = 0.07388 -0.02724 0.02052 -0.00148 0.00094 0.00088 0.00052 0.00840 0.01060 0.00735 0.00711 0.00668 0.00764 N16 4 1.00447 0.09522 0.06892 11.00000 0.15201 0.16737 = 0.12882 -0.01859 0.07167 0.03497 0.00093 0.00088 0.00054 0.01029 0.01189 0.00975 0.00840 0.00854 0.00900 B1 3 0.85157 0.20772 0.25207 11.00000 0.06753 0.07952 = 0.06465 0.00837 0.03089 -0.03396 0.00078 0.00068 0.00047 0.00638 0.00763 0.00691 0.00589 0.00562 0.00582 AFIX 3 H50 2 0.92256 0.21844 0.25301 11.00000 10.08000 0.00078 0.00068 0.00047 0.00000 AFIX 0 B2 3 0.30643 -0.15414 0.24244 11.00000 0.06106 0.03675 = 0.08848 -0.00518 0.02679 -0.01426 0.00073 0.00060 0.00050 0.00571 0.00518 0.00753 0.00536 0.00548 0.00475 AFIX 3 H51 2 0.27304 -0.21000 0.24016 11.00000 10.08000 0.00073 0.00060 0.00050 0.00000 END N7 ---V1 2.132 ( 0.006 ) N9 ---V1 2.126 ( 0.007 ) N7 -V1 -N9 84.4 ( 0.2 ) N11 ---V1 2.207 ( 0.007 ) N7 -V1 -N11 83.3 ( 0.2 ) N9 -V1 -N11 83.1 ( 0.2 ) O1 ---V1 1.781 ( 0.005 ) N7 -V1 -O1 98.4 ( 0.2 ) N9 -V1 -O1 98.2 ( 0.2 ) N11 -V1 -O1 178.0 ( 0.2 ) O3 ---V1 2.053 ( 0.005 ) N7 -V1 -O3 169.2 ( 0.2 ) N9 -V1 -O3 91.6 ( 0.2 ) N11 -V1 -O3 86.3 ( 0.2 ) O1 -V1 -O3 92.0 ( 0.2 ) O5 ---V1 2.043 ( 0.006 ) N7 -V1 -O5 91.7 ( 0.2 ) N9 -V1 -O5 170.3 ( 0.3 ) N11 -V1 -O5 87.6 ( 0.2 ) O1 -V1 -O5 91.2 ( 0.2 ) O3 -V1 -O5 90.7 ( 0.2 ) N2 ---V2 2.114 ( 0.006 ) N3 ---V2 2.159 ( 0.006 ) N2 -V2 -N3 82.2 ( 0.2 ) N6 ---V2 2.109 ( 0.007 ) N2 -V2 -N6 87.5 ( 0.2 ) N3 -V2 -N6 82.6 ( 0.2 ) O1 ---V2 1.774 ( 0.005 ) N2 -V2 -O1 98.9 ( 0.2 ) N3 -V2 -O1 178.6 ( 0.2 ) N6 -V2 -O1 98.3 ( 0.2 ) O2 ---V2 2.046 ( 0.005 ) N2 -V2 -O2 169.0 ( 0.2 ) N3 -V2 -O2 86.8 ( 0.2 ) N6 -V2 -O2 90.7 ( 0.2 ) O1 -V2 -O2 92.1 ( 0.2 ) O4 ---V2 2.040 ( 0.006 ) N2 -V2 -O4 90.0 ( 0.2 ) N3 -V2 -O4 87.2 ( 0.2 ) N6 -V2 -O4 169.8 ( 0.2 ) O1 -V2 -O4 91.9 ( 0.2 ) O2 -V2 -O4 89.9 ( 0.2 ) N2 ---N1 1.368 ( 0.009 ) C9 ---N1 1.334 ( 0.010 ) N2 -N1 -C9 109.2 ( 0.7 ) B1 ---N1 1.535 ( 0.013 ) N2 -N1 -B1 118.9 ( 0.6 ) C9 -N1 -B1 131.8 ( 0.7 ) V2 ---N2 2.114 ( 0.006 ) N1 ---N2 1.368 ( 0.009 ) V2 -N2 -N1 121.1 ( 0.5 ) C7 ---N2 1.326 ( 0.011 ) V2 -N2 -C7 132.8 ( 0.6 ) N1 -N2 -C7 106.1 ( 0.6 ) V2 ---N3 2.159 ( 0.006 ) N4 ---N3 1.366 ( 0.009 ) V2 -N3 -N4 120.2 ( 0.4 ) C10 ---N3 1.331 ( 0.010 ) V2 -N3 -C10 134.0 ( 0.6 ) N4 -N3 -C10 105.8 ( 0.6 ) N3 ---N4 1.366 ( 0.009 ) C12 ---N4 1.348 ( 0.010 ) N3 -N4 -C12 108.7 ( 0.6 ) B1 ---N4 1.557 ( 0.012 ) N3 -N4 -B1 118.7 ( 0.6 ) C12 -N4 -B1 132.6 ( 0.8 ) N6 ---N5 1.385 ( 0.009 ) C13 ---N5 1.342 ( 0.013 ) N6 -N5 -C13 109.3 ( 0.6 ) B1 ---N5 1.526 ( 0.011 ) N6 -N5 -B1 118.6 ( 0.7 ) C13 -N5 -B1 131.9 ( 0.7 ) V2 ---N6 2.109 ( 0.007 ) N5 ---N6 1.385 ( 0.009 ) V2 -N6 -N5 120.9 ( 0.4 ) C15 ---N6 1.334 ( 0.010 ) V2 -N6 -C15 133.7 ( 0.6 ) N5 -N6 -C15 105.4 ( 0.7 ) V1 ---N7 2.132 ( 0.006 ) N8 ---N7 1.347 ( 0.009 ) V1 -N7 -N8 121.4 ( 0.4 ) C19 ---N7 1.346 ( 0.009 ) V1 -N7 -C19 132.4 ( 0.5 ) N8 -N7 -C19 106.1 ( 0.6 ) N7 ---N8 1.347 ( 0.009 ) C21 ---N8 1.338 ( 0.011 ) N7 -N8 -C21 109.9 ( 0.6 ) B2 ---N8 1.548 ( 0.011 ) N7 -N8 -B2 119.5 ( 0.6 ) C21 -N8 -B2 130.7 ( 0.7 ) V1 ---N9 2.126 ( 0.007 ) N10 ---N9 1.366 ( 0.009 ) V1 -N9 -N10 120.8 ( 0.5 ) C22 ---N9 1.329 ( 0.012 ) V1 -N9 -C22 133.0 ( 0.6 ) N10 -N9 -C22 106.2 ( 0.7 ) N9 ---N10 1.366 ( 0.009 ) C24 ---N10 1.342 ( 0.012 ) N9 -N10 -C24 109.2 ( 0.7 ) B2 ---N10 1.543 ( 0.014 ) N9 -N10 -B2 119.6 ( 0.6 ) C24 -N10 -B2 131.2 ( 0.7 ) V1 ---N11 2.207 ( 0.007 ) N12 ---N11 1.358 ( 0.008 ) V1 -N11 -N12 119.3 ( 0.5 ) C16 ---N11 1.304 ( 0.010 ) V1 -N11 -C16 134.9 ( 0.5 ) N12 -N11 -C16 105.7 ( 0.6 ) N11 ---N12 1.358 ( 0.008 ) C18 ---N12 1.335 ( 0.010 ) N11 -N12 -C18 108.1 ( 0.6 ) B2 ---N12 1.527 ( 0.011 ) N11 -N12 -B2 119.8 ( 0.6 ) C18 -N12 -B2 132.1 ( 0.7 ) V1 ---O1 1.781 ( 0.005 ) V2 ---O1 1.774 ( 0.005 ) V1 -O1 -V2 133.3 ( 0.3 ) V2 ---O2 2.046 ( 0.005 ) C3 ---O2 1.267 ( 0.009 ) V2 -O2 -C3 131.2 ( 0.5 ) V1 ---O3 2.053 ( 0.005 ) C3 ---O3 1.248 ( 0.010 ) V1 -O3 -C3 131.6 ( 0.5 ) V2 ---O4 2.040 ( 0.006 ) C4 ---O4 1.262 ( 0.011 ) V2 -O4 -C4 132.2 ( 0.5 ) V1 ---O5 2.043 ( 0.006 ) C4 ---O5 1.270 ( 0.010 ) V1 -O5 -C4 132.3 ( 0.6 ) H1A ---C1 0.960 ( 0.000 ) H1B ---C1 0.960 ( 0.000 ) H1A -C1 -H1B 109.5 ( 0.0 ) H1C ---C1 0.960 ( 0.000 ) H1A -C1 -H1C 109.5 ( 0.0 ) H1B -C1 -H1C 109.5 ( 0.0 ) C2 ---C1 1.476 ( 0.016 ) H1A -C1 -C2 111.7 ( 0.5 ) H1B -C1 -C2 107.7 ( 0.5 ) H1C -C1 -C2 109.0 ( 0.6 ) C1 ---H1A 0.960 ( 0.000 ) C1 ---H1B 0.960 ( 0.000 ) C1 ---H1C 0.960 ( 0.000 ) C1 ---C2 1.476 ( 0.016 ) H2A ---C2 0.960 ( 0.000 ) C1 -C2 -H2A 108.4 ( 0.6 ) H2B ---C2 0.960 ( 0.000 ) C1 -C2 -H2B 107.2 ( 0.5 ) H2A -C2 -H2B 107.8 ( 0.0 ) C3 ---C2 1.505 ( 0.011 ) C1 -C2 -C3 116.3 ( 0.8 ) H2A -C2 -C3 108.9 ( 0.5 ) H2B -C2 -C3 108.0 ( 0.5 ) C2 ---H2A 0.960 ( 0.000 ) C2 ---H2B 0.960 ( 0.000 ) O2 ---C3 1.267 ( 0.009 ) O3 ---C3 1.248 ( 0.010 ) O2 -C3 -O3 126.0 ( 0.7 ) C2 ---C3 1.505 ( 0.011 ) O2 -C3 -C2 117.1 ( 0.7 ) O3 -C3 -C2 116.9 ( 0.7 ) O4 ---C4 1.262 ( 0.011 ) O5 ---C4 1.270 ( 0.010 ) O4 -C4 -O5 124.5 ( 0.8 ) C5 ---C4 1.493 ( 0.014 ) O4 -C4 -C5 118.4 ( 0.7 ) O5 -C4 -C5 117.1 ( 0.8 ) C4 ---C5 1.493 ( 0.014 ) H5A ---C5 0.960 ( 0.000 ) C4 -C5 -H5A 107.5 ( 0.5 ) H5B ---C5 0.960 ( 0.000 ) C4 -C5 -H5B 109.0 ( 0.4 ) H5A -C5 -H5B 107.7 ( 0.0 ) C6 ---C5 1.436 ( 0.016 ) C4 -C5 -C6 117.2 ( 1.0 ) H5A -C5 -C6 107.1 ( 0.7 ) H5B -C5 -C6 108.0 ( 0.7 ) C5 ---H5A 0.960 ( 0.000 ) C5 ---H5B 0.960 ( 0.000 ) C5 ---C6 1.436 ( 0.016 ) H6A ---C6 0.960 ( 0.000 ) C5 -C6 -H6A 111.8 ( 0.8 ) H6B ---C6 0.960 ( 0.000 ) C5 -C6 -H6B 108.7 ( 0.7 ) H6A -C6 -H6B 109.5 ( 0.0 ) H6C ---C6 0.960 ( 0.000 ) C5 -C6 -H6C 107.9 ( 0.7 ) H6A -C6 -H6C 109.5 ( 0.0 ) H6B -C6 -H6C 109.5 ( 0.0 ) C6 ---H6A 0.960 ( 0.000 ) C6 ---H6B 0.960 ( 0.000 ) C6 ---H6C 0.960 ( 0.000 ) N2 ---C7 1.326 ( 0.011 ) H7A ---C7 0.960 ( 0.000 ) N2 -C7 -H7A 124.5 ( 0.5 ) C8 ---C7 1.392 ( 0.012 ) N2 -C7 -C8 110.8 ( 0.8 ) H7A -C7 -C8 124.8 ( 0.6 ) C7 ---H7A 0.960 ( 0.000 ) C7 ---C8 1.392 ( 0.012 ) H8A ---C8 0.960 ( 0.000 ) C7 -C8 -H8A 128.1 ( 0.6 ) C9 ---C8 1.358 ( 0.015 ) C7 -C8 -C9 104.5 ( 0.8 ) H8A -C8 -C9 127.4 ( 0.5 ) C8 ---H8A 0.960 ( 0.000 ) N1 ---C9 1.334 ( 0.010 ) C8 ---C9 1.358 ( 0.015 ) N1 -C9 -C8 109.5 ( 0.8 ) H9A ---C9 0.960 ( 0.000 ) N1 -C9 -H9A 124.4 ( 0.5 ) C8 -C9 -H9A 126.1 ( 0.5 ) C9 ---H9A 0.960 ( 0.000 ) N3 ---C10 1.331 ( 0.010 ) H10A---C10 0.960 ( 0.000 ) N3 -C10 -H10A 124.1 ( 0.5 ) C11 ---C10 1.371 ( 0.013 ) N3 -C10 -C11 110.8 ( 0.8 ) H10A-C10 -C11 125.1 ( 0.5 ) C10 ---H10A 0.960 ( 0.000 ) C10 ---C11 1.371 ( 0.013 ) H11A---C11 0.960 ( 0.000 ) C10 -C11 -H11A 127.4 ( 0.5 ) C12 ---C11 1.342 ( 0.014 ) C10 -C11 -C12 105.6 ( 0.8 ) H11A-C11 -C12 127.0 ( 0.6 ) C11 ---H11A 0.960 ( 0.000 ) N4 ---C12 1.348 ( 0.010 ) C11 ---C12 1.342 ( 0.014 ) N4 -C12 -C11 109.0 ( 0.8 ) H12A---C12 0.960 ( 0.000 ) N4 -C12 -H12A 124.7 ( 0.5 ) C11 -C12 -H12A 126.2 ( 0.6 ) C12 ---H12A 0.960 ( 0.000 ) N5 ---C13 1.342 ( 0.013 ) H13A---C13 0.967 ( 0.000 ) N5 -C13 -H13A 124.1 ( 0.4 ) C14 ---C13 1.350 ( 0.012 ) N5 -C13 -C14 108.3 ( 0.9 ) H13A-C13 -C14 127.7 ( 0.7 ) C13 ---H13A 0.967 ( 0.000 ) C13 ---C14 1.350 ( 0.012 ) H14A---C14 0.960 ( 0.000 ) C13 -C14 -H14A 126.6 ( 0.7 ) C15 ---C14 1.371 ( 0.015 ) C13 -C14 -C15 106.7 ( 0.9 ) H14A-C14 -C15 126.7 ( 0.5 ) C14 ---H14A 0.960 ( 0.000 ) N6 ---C15 1.334 ( 0.010 ) C14 ---C15 1.371 ( 0.015 ) N6 -C15 -C14 110.4 ( 0.7 ) H15A---C15 0.960 ( 0.000 ) N6 -C15 -H15A 124.5 ( 0.5 ) C14 -C15 -H15A 125.1 ( 0.5 ) C15 ---H15A 0.960 ( 0.000 ) N11 ---C16 1.304 ( 0.010 ) H16A---C16 0.960 ( 0.000 ) N11 -C16 -H16A 121.9 ( 0.4 ) C17 ---C16 1.352 ( 0.012 ) N11 -C16 -C17 114.5 ( 0.8 ) H16A-C16 -C17 123.6 ( 0.5 ) C16 ---H16A 0.960 ( 0.000 ) C16 ---C17 1.352 ( 0.012 ) H17A---C17 0.960 ( 0.000 ) C16 -C17 -H17A 129.0 ( 0.5 ) C18 ---C17 1.392 ( 0.013 ) C16 -C17 -C18 101.5 ( 0.7 ) H17A-C17 -C18 129.5 ( 0.5 ) C17 ---H17A 0.960 ( 0.000 ) N12 ---C18 1.335 ( 0.010 ) C17 ---C18 1.392 ( 0.013 ) N12 -C18 -C17 110.1 ( 0.7 ) H18A---C18 0.960 ( 0.000 ) N12 -C18 -H18A 124.5 ( 0.5 ) C17 -C18 -H18A 125.4 ( 0.5 ) C18 ---H18A 0.960 ( 0.000 ) N7 ---C19 1.346 ( 0.009 ) H19A---C19 0.960 ( 0.000 ) N7 -C19 -H19A 124.4 ( 0.5 ) C20 ---C19 1.366 ( 0.014 ) N7 -C19 -C20 109.9 ( 0.7 ) H19A-C19 -C20 125.7 ( 0.5 ) C19 ---H19A 0.960 ( 0.000 ) C19 ---C20 1.366 ( 0.014 ) H20A---C20 0.960 ( 0.000 ) C19 -C20 -H20A 127.1 ( 0.5 ) C21 ---C20 1.360 ( 0.013 ) C19 -C20 -C21 106.0 ( 0.8 ) H20A-C20 -C21 127.0 ( 0.6 ) C20 ---H20A 0.960 ( 0.000 ) N8 ---C21 1.338 ( 0.011 ) C20 ---C21 1.360 ( 0.013 ) N8 -C21 -C20 108.2 ( 0.8 ) H21A---C21 0.960 ( 0.000 ) N8 -C21 -H21A 125.3 ( 0.5 ) C20 -C21 -H21A 126.5 ( 0.6 ) C21 ---H21A 0.960 ( 0.000 ) N9 ---C22 1.329 ( 0.012 ) H22A---C22 0.960 ( 0.000 ) N9 -C22 -H22A 124.0 ( 0.5 ) C23 ---C22 1.384 ( 0.013 ) N9 -C22 -C23 110.7 ( 0.8 ) H22A-C22 -C23 125.2 ( 0.6 ) C22 ---H22A 0.960 ( 0.000 ) C22 ---C23 1.384 ( 0.013 ) H23A---C23 0.960 ( 0.000 ) C22 -C23 -H23A 127.2 ( 0.6 ) C24 ---C23 1.362 ( 0.015 ) C22 -C23 -C24 105.0 ( 0.9 ) H23A-C23 -C24 127.8 ( 0.6 ) C23 ---H23A 0.960 ( 0.000 ) N10 ---C24 1.342 ( 0.012 ) C23 ---C24 1.362 ( 0.015 ) N10 -C24 -C23 108.8 ( 0.8 ) H24A---C24 0.960 ( 0.000 ) N10 -C24 -H24A 125.4 ( 0.5 ) C23 -C24 -H24A 125.8 ( 0.6 ) C24 ---H24A 0.960 ( 0.000 ) H25A---C25 0.956 ( 0.000 ) H25B---C25 0.959 ( 0.000 ) H25A-C25 -H25B 109.3 ( 0.0 ) H25C---C25 0.959 ( 0.000 ) H25A-C25 -H25C 109.3 ( 0.0 ) H25B-C25 -H25C 109.6 ( 0.0 ) C26 ---C25 1.389 ( 0.020 ) H25A-C25 -C26 110.0 ( 0.9 ) H25B-C25 -C26 108.6 ( 0.9 ) H25C-C25 -C26 110.0 ( 0.9 ) C25 ---H25A 0.956 ( 0.000 ) C25 ---H25B 0.959 ( 0.000 ) C25 ---H25C 0.959 ( 0.000 ) C25 ---C26 1.389 ( 0.020 ) N13 ---C26 1.113 ( 0.020 ) C25 -C26 -N13 178.3 ( 1.7 ) C26 ---N13 1.113 ( 0.020 ) H27A---C27 0.957 ( 0.000 ) H27B---C27 0.959 ( 0.000 ) H27A-C27 -H27B 109.4 ( 0.0 ) H27C---C27 0.959 ( 0.000 ) H27A-C27 -H27C 109.3 ( 0.0 ) H27B-C27 -H27C 109.6 ( 0.0 ) C28 ---C27 1.387 ( 0.019 ) H27A-C27 -C28 110.2 ( 0.7 ) H27B-C27 -C28 109.0 ( 0.8 ) H27C-C27 -C28 109.4 ( 0.7 ) C27 ---H27A 0.957 ( 0.000 ) C27 ---H27B 0.959 ( 0.000 ) C27 ---H27C 0.959 ( 0.000 ) C27 ---C28 1.387 ( 0.019 ) N14 ---C28 1.117 ( 0.020 ) C27 -C28 -N14 177.7 ( 1.5 ) C28 ---N14 1.117 ( 0.020 ) H29A---C29 0.958 ( 0.000 ) H29B---C29 0.959 ( 0.000 ) H29A-C29 -H29B 109.4 ( 0.0 ) H29C---C29 0.959 ( 0.000 ) H29A-C29 -H29C 109.4 ( 0.0 ) H29B-C29 -H29C 109.6 ( 0.0 ) C30 ---C29 1.377 ( 0.016 ) H29A-C29 -C30 109.9 ( 0.8 ) H29B-C29 -C30 109.2 ( 0.8 ) H29C-C29 -C30 109.4 ( 0.7 ) C29 ---H29A 0.958 ( 0.000 ) C29 ---H29B 0.959 ( 0.000 ) C29 ---H29C 0.959 ( 0.000 ) C29 ---C30 1.377 ( 0.016 ) N15 ---C30 1.101 ( 0.016 ) C29 -C30 -N15 176.5 ( 1.6 ) C30 ---N15 1.101 ( 0.016 ) H31A---C31 0.951 ( 0.000 ) H31B---C31 0.958 ( 0.000 ) H31A-C31 -H31B 109.2 ( 0.0 ) H31C---C31 0.958 ( 0.000 ) H31A-C31 -H31C 109.2 ( 0.0 ) H31B-C31 -H31C 109.8 ( 0.0 ) C32 ---C31 1.393 ( 0.018 ) H31A-C31 -C32 111.0 ( 0.7 ) H31B-C31 -C32 108.9 ( 0.7 ) H31C-C31 -C32 108.8 ( 0.8 ) C31 ---H31A 0.951 ( 0.000 ) C31 ---H31B 0.958 ( 0.000 ) C31 ---H31C 0.958 ( 0.000 ) C31 ---C32 1.393 ( 0.018 ) N16 ---C32 1.132 ( 0.018 ) C31 -C32 -N16 179.7 ( 1.2 ) C32 ---N16 1.132 ( 0.018 ) N1 ---B1 1.535 ( 0.013 ) N4 ---B1 1.557 ( 0.012 ) N1 -B1 -N4 107.8 ( 0.8 ) N5 ---B1 1.526 ( 0.011 ) N1 -B1 -N5 110.4 ( 0.7 ) N4 -B1 -N5 107.7 ( 0.6 ) H50 ---B1 0.960 ( 0.000 ) N1 -B1 -H50 109.4 ( 0.4 ) N4 -B1 -H50 111.6 ( 0.5 ) N5 -B1 -H50 109.9 ( 0.5 ) B1 ---H50 0.960 ( 0.000 ) N8 ---B2 1.548 ( 0.011 ) N10 ---B2 1.543 ( 0.014 ) N8 -B2 -N10 108.2 ( 0.7 ) N12 ---B2 1.527 ( 0.011 ) N8 -B2 -N12 107.9 ( 0.7 ) N10 -B2 -N12 109.3 ( 0.7 ) H51 ---B2 0.960 ( 0.000 ) N8 -B2 -H51 111.8 ( 0.4 ) N10 -B2 -H51 109.8 ( 0.4 ) N12 -B2 -H51 109.8 ( 0.4 ) B2 ---H51 0.960 ( 0.000 ) Q1 1 0.3391 0.0209 0.2524 11.0000 0.05 Q3 1 -0.0319 0.0363 0.2567 11.0000 0.05 Q4 1 0.8987 0.1618 0.2474 11.0000 0.05 Q6 1 0.2431 0.0759 0.2326 11.0000 0.05 Q7 1 0.6964 0.1625 0.2484 11.0000 0.05 Q9 1 0.6878 0.0276 0.2404 11.0000 0.05 Q10 1 0.3286 0.1641 0.2467 11.0000 0.05 Q12 1 0.5422 0.1841 0.2626 11.0000 0.05 Q13 1 0.9874 0.2017 0.2670 11.0000 0.05 Q14 1 0.7608 0.8436 0.0889 11.0000 0.05 Q17 1 0.4480 0.0551 0.2997 11.0000 0.05 Q18 1 0.2732 -0.1389 0.0157 11.0000 0.05 Q19 1 0.9219 0.0958 0.4822 11.0000 0.05 Q20 1 0.6426 0.1190 0.2030 11.0000 0.05 Q21 1 0.6793 0.2388 0.2719 11.0000 0.05 Q22 1 0.5450 0.1639 0.1997 11.0000 0.05 Q23 1 0.5770 -0.0066 0.2429 11.0000 0.05 Q25 1 0.4286 0.5080 0.0754 11.0000 0.05 Q26 1 0.3037 -0.1521 0.0980 11.0000 0.05 Q27 1 0.4976 0.0342 0.2393 11.0000 0.05 END