+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - DOS/WIN95/NT VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + S92 started at 16:12:56 on 23-Oct-2002 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 02SOT126 in P2(1)/c CELL 0.71073 18.9979 22.1130 17.9782 90.000 91.571 90.000 ZERR 8.00 0.0013 0.0011 0.0010 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O F UNIT 288 384 56 80 8 V = 7549.81 F(000) = 3216.0 Mu = 0.10 mm-1 Cell Wt = 6062.51 Rho = 1.333 SHEL 7 0.9 OMIT 1 5 5 OMIT 0 2 4 OMIT 3 5 1 OMIT -3 7 9 HTAB HTAB N1 F1 HTAB N4 F2 HTAB N7 F2 HTAB N10 F1 TEMP -153 SIZE 0.2 0.15 0.05 MERG 2 FMAP 2 ACTA PLAN 20 BOND L.S. 4 WGHT 0.200000 FVAR 0.11415 MOLE 1 F1 5 0.279824 0.523064 0.647099 11.00000 0.05339 0.05988 = 0.06258 0.00337 -0.00007 -0.00213 F2 5 0.253884 0.438259 0.822667 11.00000 0.07760 0.05805 = 0.07013 0.00969 0.00777 -0.00562 MOLE 2 N1 3 0.142242 0.531138 0.664153 11.00000 0.05306 0.06005 = 0.05977 -0.00154 0.00600 -0.00257 AFIX 43 H1 2 0.187394 0.533312 0.662934 11.00000 -1.20000 AFIX 0 N2 3 -0.065445 0.432196 0.548273 11.00000 0.08762 0.08823 = 0.08480 0.01390 -0.01854 -0.01892 N3 3 0.169631 0.367761 0.491095 11.00000 0.07898 0.07031 = 0.06696 -0.00289 -0.00436 -0.01557 N4 3 0.349868 0.521921 0.863294 11.00000 0.06370 0.07229 = 0.05003 -0.00364 0.00984 -0.00373 AFIX 43 H4 2 0.316073 0.498916 0.847714 11.00000 -1.20000 AFIX 0 N5 3 0.494433 0.342515 0.835428 11.00000 0.11555 0.06082 = 0.06970 -0.00044 0.01897 0.00205 N6 3 0.601057 0.526576 0.935434 11.00000 0.07920 0.08327 = 0.08171 -0.00781 0.01876 0.00257 O1 4 0.045474 0.576177 0.712163 11.00000 0.06426 0.08218 = 0.10055 -0.00898 0.00817 0.01486 O2 4 -0.102724 0.467313 0.583315 11.00000 0.08003 0.12029 = 0.09866 -0.00136 -0.00184 -0.01009 O3 4 -0.088536 0.395361 0.507467 11.00000 0.07675 0.10043 = 0.13159 -0.00463 -0.02300 -0.03510 O4 4 0.146635 0.331635 0.448227 11.00000 0.11738 0.07475 = 0.10100 -0.03917 0.00630 -0.02683 O5 4 0.234084 0.370573 0.507208 11.00000 0.09126 0.08518 = 0.08939 -0.01812 0.01034 0.00858 O6 4 0.375121 0.616205 0.903110 11.00000 0.07993 0.06708 = 0.09048 -0.02682 -0.00732 0.00004 O7 4 0.439494 0.314749 0.817289 11.00000 0.12102 0.06666 = 0.10700 -0.01179 -0.01589 -0.01317 O8 4 0.554570 0.320930 0.835303 11.00000 0.10221 0.06955 = 0.10489 -0.01534 0.02041 0.01517 O9 4 0.654588 0.497949 0.949928 11.00000 0.07419 0.09810 = 0.11361 -0.00762 0.00088 0.01243 O10 4 0.595259 0.581952 0.946144 11.00000 0.08019 0.07790 = 0.13709 -0.01862 0.00140 -0.00375 C1 1 0.222502 0.574118 0.793987 11.00000 0.05501 0.04123 = 0.06706 0.01044 0.01632 0.01108 AFIX 43 H1A 2 0.238363 0.538298 0.773139 11.00000 -1.20000 AFIX 0 C2 1 0.262896 0.602931 0.848128 11.00000 0.08130 0.04850 = 0.04969 -0.01136 0.00865 0.00410 C3 1 0.240660 0.655884 0.877636 11.00000 0.07350 0.07891 = 0.07397 -0.00297 0.00106 -0.00454 AFIX 43 H3 2 0.269038 0.675597 0.912946 11.00000 -1.20000 AFIX 0 C4 1 0.175082 0.681692 0.855691 11.00000 0.10195 0.05780 = 0.08203 -0.02317 0.00469 0.00232 AFIX 43 H4A 2 0.160478 0.718025 0.876264 11.00000 -1.20000 AFIX 0 C5 1 0.132424 0.651645 0.802430 11.00000 0.08852 0.06972 = 0.07459 0.00121 0.01688 0.00496 AFIX 43 H5 2 0.088191 0.666422 0.788405 11.00000 -1.20000 AFIX 0 C6 1 0.159332 0.597946 0.770857 11.00000 0.09269 0.04191 = 0.06038 0.00122 0.03578 -0.00453 C7 1 0.110356 0.568287 0.712837 11.00000 0.09073 0.04059 = 0.07053 0.00043 0.00647 0.00019 C8 1 0.109776 0.489868 0.615943 11.00000 0.06016 0.04523 = 0.05891 0.01274 -0.00663 -0.01726 C9 1 0.036295 0.484319 0.604335 11.00000 0.05736 0.06665 = 0.06476 0.01094 0.00564 -0.00579 AFIX 43 H9 2 0.005386 0.509939 0.628278 11.00000 -1.20000 AFIX 0 C10 1 0.012238 0.441179 0.557919 11.00000 0.04392 0.07693 = 0.08682 0.01084 -0.02073 -0.01672 C11 1 0.052827 0.401873 0.518491 11.00000 0.10559 0.06246 = 0.05604 -0.00217 0.00793 -0.01381 AFIX 43 H11 2 0.033789 0.372693 0.486582 11.00000 -1.20000 AFIX 0 C12 1 0.124693 0.409454 0.530368 11.00000 0.07629 0.06121 = 0.07108 0.00328 0.00653 -0.00654 C13 1 0.153404 0.451528 0.576178 11.00000 0.05029 0.06129 = 0.06026 -0.00355 0.00042 -0.00427 AFIX 43 H13 2 0.202083 0.455007 0.581277 11.00000 -1.20000 AFIX 0 C14 1 0.333803 0.580244 0.874423 11.00000 0.07834 0.04651 = 0.06974 -0.00877 0.00981 -0.00508 C15 1 0.415209 0.494717 0.874235 11.00000 0.04401 0.07211 = 0.05344 0.00025 0.01060 0.01277 C16 1 0.475264 0.523606 0.901770 11.00000 0.06194 0.07309 = 0.06505 -0.00707 0.01891 -0.00592 AFIX 43 H16 2 0.472515 0.563902 0.916213 11.00000 -1.20000 AFIX 0 C17 1 0.537833 0.494417 0.908087 11.00000 0.05365 0.05058 = 0.06271 -0.00825 0.00610 0.00240 C18 1 0.547170 0.437209 0.886661 11.00000 0.06396 0.08427 = 0.06307 0.00989 0.00369 0.01103 AFIX 43 H18 2 0.591158 0.418794 0.889900 11.00000 -1.20000 AFIX 0 C19 1 0.486871 0.405796 0.858715 11.00000 0.09589 0.05068 = 0.04966 0.00257 0.00444 0.00412 C20 1 0.419629 0.433762 0.852905 11.00000 0.07671 0.06143 = 0.05740 0.00020 0.00229 -0.00059 AFIX 43 H20 2 0.380155 0.412581 0.835684 11.00000 -1.20000 AFIX 0 MOLE 3 N7 3 0.184177 0.369987 0.729387 11.00000 0.05457 0.05157 = 0.07206 0.00827 0.00543 0.00002 AFIX 43 H7 2 0.212436 0.391978 0.756005 11.00000 -1.20000 AFIX 0 N8 3 -0.062059 0.320384 0.669898 11.00000 0.06604 0.06701 = 0.10029 -0.01197 0.00066 -0.00998 N9 3 0.000188 0.491200 0.828865 11.00000 0.08655 0.10923 = 0.12482 0.00543 0.04010 0.02436 N10 3 0.411001 0.497339 0.680597 11.00000 0.04680 0.05476 = 0.05834 -0.00870 0.00493 -0.01249 AFIX 43 H10 2 0.366357 0.498578 0.671431 11.00000 -1.20000 AFIX 0 N11 3 0.387868 0.707306 0.748077 11.00000 0.07741 0.05409 = 0.08619 0.00914 0.00937 0.00345 N12 3 0.615992 0.608572 0.775514 11.00000 0.05602 0.05951 = 0.13135 -0.00753 -0.00429 -0.01149 O11 4 0.176975 0.291914 0.647523 11.00000 0.06141 0.06147 = 0.09677 -0.01016 -0.00987 -0.00666 O12 4 -0.043233 0.281219 0.628181 11.00000 0.08336 0.12618 = 0.14715 -0.03912 -0.00222 -0.02387 O13 4 -0.125531 0.330075 0.679691 11.00000 0.07189 0.11122 = 0.18647 0.01737 0.00716 -0.00178 O14 4 -0.064961 0.508271 0.817869 11.00000 0.09888 0.11475 = 0.12277 -0.01837 0.02640 0.01355 O15 4 0.041768 0.516201 0.872277 11.00000 0.09331 0.11503 = 0.11012 -0.05202 0.00619 -0.00940 O16 4 0.506961 0.437445 0.672982 11.00000 0.04512 0.07102 = 0.08510 -0.01691 0.01521 -0.00597 O17 4 0.331030 0.711233 0.714438 11.00000 0.09394 0.06335 = 0.14038 -0.00145 -0.01254 0.02069 O18 4 0.408301 0.746841 0.792745 11.00000 0.09794 0.05419 = 0.08409 -0.00548 0.01191 0.00687 O19 4 0.642193 0.655997 0.794825 11.00000 0.08087 0.06756 = 0.17572 -0.00772 -0.02759 -0.01761 O20 4 0.648715 0.560151 0.777397 11.00000 0.07306 0.07929 = 0.18800 -0.03071 -0.03037 0.01286 C21 1 0.326727 0.388140 0.679866 11.00000 0.05992 0.04353 = 0.05379 -0.00138 0.00454 -0.00120 AFIX 43 H21 2 0.304618 0.422862 0.696730 11.00000 -1.20000 AFIX 0 C22 1 0.398146 0.389117 0.662558 11.00000 0.05587 0.05144 = 0.04744 -0.00698 0.00890 -0.00970 C23 1 0.430923 0.336565 0.640408 11.00000 0.05020 0.04994 = 0.07147 -0.00197 0.01314 0.00092 AFIX 43 H23 2 0.478625 0.336975 0.630099 11.00000 -1.20000 AFIX 0 C24 1 0.393194 0.283629 0.633560 11.00000 0.06512 0.04915 = 0.08346 -0.00690 -0.00375 0.00422 AFIX 43 H24 2 0.415831 0.248278 0.619604 11.00000 -1.20000 AFIX 0 C25 1 0.322534 0.282543 0.647129 11.00000 0.06016 0.04870 = 0.07813 -0.00802 -0.00584 -0.00140 AFIX 43 H25 2 0.296916 0.247073 0.640040 11.00000 -1.20000 AFIX 0 C26 1 0.289470 0.334385 0.671403 11.00000 0.04980 0.05459 = 0.05653 0.00543 0.00350 -0.00296 C27 1 0.212863 0.330605 0.682541 11.00000 0.06549 0.04189 = 0.06336 0.00072 -0.00346 0.00444 C28 1 0.110851 0.378417 0.738719 11.00000 0.06021 0.05081 = 0.07686 0.01862 0.00131 0.00834 C29 1 0.090191 0.426658 0.783127 11.00000 0.07398 0.05494 = 0.08434 -0.00126 0.02234 -0.00919 AFIX 43 H29 2 0.123290 0.449898 0.809313 11.00000 -1.20000 AFIX 0 C30 1 0.018832 0.438888 0.787026 11.00000 0.08078 0.05116 = 0.07354 -0.00531 0.01827 0.01277 C31 1 -0.031672 0.403489 0.751625 11.00000 0.06228 0.08483 = 0.10819 0.00956 0.01044 -0.01975 AFIX 43 H31 2 -0.079249 0.411424 0.757656 11.00000 -1.20000 AFIX 0 C32 1 -0.011370 0.357297 0.708219 11.00000 0.09963 0.05890 = 0.09011 -0.00923 -0.00988 -0.00263 C33 1 0.061289 0.342627 0.700142 11.00000 0.04349 0.05935 = 0.10949 0.00895 0.00466 -0.01202 AFIX 43 H33 2 0.075086 0.310557 0.670417 11.00000 -1.20000 AFIX 0 C34 1 0.444481 0.442628 0.671593 11.00000 0.04158 0.04723 = 0.05932 -0.00437 0.01694 0.00194 C35 1 0.444349 0.551541 0.703718 11.00000 0.06401 0.04930 = 0.04617 -0.00031 0.01498 0.00441 C36 1 0.515534 0.555077 0.725137 11.00000 0.04267 0.05642 = 0.06514 -0.01421 0.00452 -0.00810 AFIX 43 H36 2 0.544221 0.521094 0.722724 11.00000 -1.20000 AFIX 0 C37 1 0.542256 0.608573 0.749449 11.00000 0.05068 0.05854 = 0.07929 -0.00039 -0.00136 -0.00741 C38 1 0.501600 0.659206 0.757988 11.00000 0.08431 0.05289 = 0.06631 -0.00221 0.00761 -0.00615 AFIX 43 H38 2 0.520430 0.695182 0.776483 11.00000 -1.20000 AFIX 0 C39 1 0.431644 0.654013 0.737805 11.00000 0.03690 0.06123 = 0.06232 -0.00486 -0.00882 0.00324 C40 1 0.402271 0.602360 0.709030 11.00000 0.05137 0.06004 = 0.05629 -0.00377 -0.00508 -0.01679 AFIX 43 H40 2 0.355208 0.601387 0.693416 11.00000 -1.20000 AFIX 0 MOLE 4 N13 3 0.323864 0.625871 0.452133 11.00000 0.05072 0.05268 = 0.04906 0.00488 0.00301 -0.00085 C41 1 0.336193 0.628725 0.371340 11.00000 0.06085 0.05851 = 0.05844 0.01084 -0.00079 -0.00078 AFIX 23 H41A 2 0.383148 0.613444 0.362822 11.00000 -1.20000 H41B 2 0.335442 0.670877 0.356408 11.00000 -1.20000 AFIX 0 C42 1 0.285166 0.594655 0.321348 11.00000 0.06832 0.07909 = 0.06569 0.01130 -0.00669 0.00590 AFIX 23 H42A 2 0.237381 0.605555 0.333507 11.00000 -1.20000 H42B 2 0.290810 0.551570 0.329706 11.00000 -1.20000 AFIX 0 C43 1 0.297143 0.608724 0.240364 11.00000 0.07620 0.16393 = 0.06298 -0.01027 -0.00766 -0.02945 AFIX 23 H43A 2 0.292253 0.652003 0.233106 11.00000 -1.20000 H43B 2 0.345232 0.598018 0.229217 11.00000 -1.20000 AFIX 0 C44 1 0.251403 0.578951 0.188842 11.00000 0.11649 0.14341 = 0.10024 -0.00601 -0.00187 -0.00052 AFIX 137 H44A 2 0.262107 0.536527 0.188428 11.00000 -1.50000 H44B 2 0.257544 0.595455 0.140058 11.00000 -1.50000 H44C 2 0.203528 0.584675 0.203086 11.00000 -1.50000 AFIX 0 C45 1 0.388266 0.651681 0.494066 11.00000 0.04659 0.06332 = 0.07681 -0.00368 -0.00434 0.01111 AFIX 23 H45A 2 0.382236 0.645565 0.546938 11.00000 -1.20000 H45B 2 0.429409 0.628837 0.480002 11.00000 -1.20000 AFIX 0 C46 1 0.402505 0.718638 0.480643 11.00000 0.08373 0.05479 = 0.08116 0.01457 -0.00189 0.00094 AFIX 23 H46A 2 0.365546 0.742555 0.502408 11.00000 -1.20000 H46B 2 0.401828 0.726496 0.427546 11.00000 -1.20000 AFIX 0 C47 1 0.474181 0.737729 0.514833 11.00000 0.05660 0.06817 = 0.09487 -0.01094 -0.00337 0.00696 AFIX 23 H47A 2 0.472845 0.735182 0.568639 11.00000 -1.20000 H47B 2 0.510517 0.710496 0.498114 11.00000 -1.20000 AFIX 0 C48 1 0.491462 0.801646 0.492144 11.00000 0.06842 0.05970 = 0.09735 -0.00063 -0.00918 0.00446 AFIX 137 H48A 2 0.487353 0.805203 0.438984 11.00000 -1.50000 H48B 2 0.538732 0.811228 0.508319 11.00000 -1.50000 H48C 2 0.459289 0.829152 0.514703 11.00000 -1.50000 AFIX 0 C49 1 0.312647 0.562165 0.478179 11.00000 0.08237 0.04500 = 0.06566 0.01320 0.00755 0.00520 AFIX 23 H49A 2 0.302796 0.562940 0.530826 11.00000 -1.20000 H49B 2 0.271532 0.545726 0.452169 11.00000 -1.20000 AFIX 0 C50 1 0.373921 0.520777 0.466324 11.00000 0.09301 0.06312 = 0.06806 0.00437 0.01693 0.00749 AFIX 23 H50A 2 0.392325 0.528068 0.417333 11.00000 -1.20000 H50B 2 0.410950 0.529915 0.502820 11.00000 -1.20000 AFIX 0 C51 1 0.354577 0.457029 0.472594 11.00000 0.09276 0.06367 = 0.08956 0.01034 -0.00139 0.00259 AFIX 23 H51A 2 0.318136 0.448520 0.435208 11.00000 -1.20000 H51B 2 0.334088 0.450983 0.520861 11.00000 -1.20000 AFIX 0 C52 1 0.410981 0.412487 0.464390 11.00000 0.10979 0.07628 = 0.11138 0.01512 0.00603 0.01870 AFIX 137 H52A 2 0.424532 0.411113 0.413367 11.00000 -1.50000 H52B 2 0.394519 0.373352 0.479141 11.00000 -1.50000 H52C 2 0.450832 0.423827 0.495291 11.00000 -1.50000 AFIX 0 C53 1 0.258435 0.663667 0.468396 11.00000 0.04356 0.05919 = 0.07047 0.00447 0.00402 0.00675 AFIX 23 H53A 2 0.264063 0.703159 0.445837 11.00000 -1.20000 H53B 2 0.218047 0.644564 0.444012 11.00000 -1.20000 AFIX 0 C54 1 0.242289 0.672573 0.548229 11.00000 0.07974 0.07084 = 0.08064 0.00296 0.00427 0.01087 AFIX 23 H54A 2 0.285450 0.681047 0.576383 11.00000 -1.20000 H54B 2 0.221963 0.635850 0.567884 11.00000 -1.20000 AFIX 0 C55 1 0.191719 0.723989 0.556767 11.00000 0.09621 0.12018 = 0.08543 0.00175 0.03082 0.03161 AFIX 23 H55A 2 0.213239 0.760598 0.538239 11.00000 -1.20000 H55B 2 0.149945 0.716009 0.526103 11.00000 -1.20000 AFIX 0 C56 1 0.170115 0.734642 0.634484 11.00000 0.13387 0.21122 = 0.10562 -0.03582 -0.03172 0.09092 AFIX 137 H56A 2 0.136990 0.704154 0.648380 11.00000 -1.50000 H56B 2 0.148623 0.773794 0.637970 11.00000 -1.50000 H56C 2 0.210774 0.732862 0.667315 11.00000 -1.50000 AFIX 0 MOLE 5 N14 3 0.843335 0.633822 0.975319 11.00000 0.06747 0.06573 = 0.08332 0.02515 0.02770 0.01705 C57 1 0.781498 0.677620 0.987240 11.00000 0.05220 0.05819 = 0.09012 0.01478 0.01651 0.01125 AFIX 23 H57A 2 0.791333 0.714815 0.960877 11.00000 -1.20000 H57B 2 0.739636 0.660040 0.963933 11.00000 -1.20000 AFIX 0 C58 1 0.765165 0.693160 1.062675 11.00000 0.06006 0.07005 = 0.07145 0.01647 0.00914 0.00740 AFIX 23 H58A 2 0.804876 0.714263 1.085684 11.00000 -1.20000 H58B 2 0.757355 0.656449 1.090804 11.00000 -1.20000 AFIX 0 C59 1 0.700509 0.732705 1.065489 11.00000 0.06783 0.07508 = 0.07835 0.00206 0.01840 0.00653 AFIX 23 H59A 2 0.659365 0.708355 1.053111 11.00000 -1.20000 H59B 2 0.703801 0.764012 1.027953 11.00000 -1.20000 AFIX 0 C60 1 0.690038 0.763092 1.142306 11.00000 0.09172 0.13285 = 0.09186 -0.00384 0.01613 0.00287 AFIX 137 H60A 2 0.684151 0.732453 1.179451 11.00000 -1.50000 H60B 2 0.648939 0.788345 1.139778 11.00000 -1.50000 H60C 2 0.730554 0.787256 1.155157 11.00000 -1.50000 AFIX 0 C61 1 0.905755 0.651783 1.026245 11.00000 0.05530 0.09993 = 0.09728 0.01352 -0.00352 0.01231 AFIX 23 H61A 2 0.889656 0.654097 1.076904 11.00000 -1.20000 H61B 2 0.940848 0.619980 1.024669 11.00000 -1.20000 AFIX 0 C62 1 0.940456 0.710754 1.007486 11.00000 0.08444 0.07051 = 0.18524 0.00885 0.01987 -0.00771 AFIX 23 H62A 2 0.905440 0.742679 1.005464 11.00000 -1.20000 H62B 2 0.961239 0.707797 0.958937 11.00000 -1.20000 AFIX 0 C63 1 0.997819 0.726367 1.066218 11.00000 0.07859 0.11118 = 0.16925 -0.00424 -0.01596 -0.01443 AFIX 23 H63A 2 1.027885 0.691341 1.073900 11.00000 -1.20000 H63B 2 1.026691 0.758788 1.047289 11.00000 -1.20000 AFIX 0 C64 1 0.970411 0.744707 1.137215 11.00000 0.14776 0.22812 = 0.11297 0.05991 -0.01315 0.01058 AFIX 137 H64A 2 0.950025 0.784300 1.132628 11.00000 -1.50000 H64B 2 1.007995 0.745494 1.174001 11.00000 -1.50000 H64C 2 0.935062 0.716473 1.152035 11.00000 -1.50000 AFIX 0 C65 1 0.818673 0.572123 0.997006 11.00000 0.09801 0.05437 = 0.07953 0.02937 0.02069 -0.00033 AFIX 23 H65A 2 0.807939 0.572759 1.049438 11.00000 -1.20000 H65B 2 0.775212 0.563447 0.969487 11.00000 -1.20000 AFIX 0 C66 1 0.869222 0.521774 0.984083 11.00000 0.08186 0.07684 = 0.08651 0.03194 0.00901 0.01368 AFIX 23 H66A 2 0.882670 0.522413 0.932427 11.00000 -1.20000 H66B 2 0.911391 0.528304 1.014670 11.00000 -1.20000 AFIX 0 C67 1 0.839547 0.461134 1.001543 11.00000 0.10793 0.06713 = 0.09044 0.01407 0.00597 0.00031 AFIX 23 H67A 2 0.793900 0.457460 0.976438 11.00000 -1.20000 H67B 2 0.832026 0.459094 1.054632 11.00000 -1.20000 AFIX 0 C68 1 0.883762 0.408222 0.980121 11.00000 0.14523 0.07595 = 0.09734 0.00674 -0.00799 0.03519 AFIX 137 H68A 2 0.886053 0.406234 0.926901 11.00000 -1.50000 H68B 2 0.863192 0.371668 0.998439 11.00000 -1.50000 H68C 2 0.930396 0.412831 1.001286 11.00000 -1.50000 AFIX 0 C69 1 0.864275 0.637390 0.896455 11.00000 0.08898 0.06263 = 0.10238 0.01457 0.04181 0.01047 AFIX 23 H69A 2 0.872432 0.679619 0.884907 11.00000 -1.20000 H69B 2 0.908999 0.616647 0.892440 11.00000 -1.20000 AFIX 0 C70 1 0.815630 0.612699 0.838279 11.00000 0.09966 0.08816 = 0.07134 0.02870 0.00366 0.00988 AFIX 23 H70A 2 0.770342 0.632803 0.840292 11.00000 -1.20000 H70B 2 0.808493 0.569792 0.846381 11.00000 -1.20000 AFIX 0 C71 1 0.847416 0.622925 0.763285 11.00000 0.16985 0.09863 = 0.09777 0.02480 0.03943 0.02260 AFIX 23 H71A 2 0.896812 0.611778 0.765471 11.00000 -1.20000 H71B 2 0.844142 0.665421 0.750269 11.00000 -1.20000 AFIX 0 C72 1 0.808563 0.584963 0.703853 11.00000 0.21434 0.17451 = 0.06707 0.02661 -0.01725 -0.04054 AFIX 137 H72A 2 0.817293 0.542831 0.713096 11.00000 -1.50000 H72B 2 0.825130 0.595531 0.655587 11.00000 -1.50000 H72C 2 0.758924 0.592744 0.705641 11.00000 -1.50000 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 Covalent radii and connectivity table for 02SOT126 in P2(1)/c C 0.770 H 0.320 N 0.700 O 0.660 F 0.640 F1 - no bonds found F2 - no bonds found N1 - C7 C8 N2 - O3 O2 C10 N3 - O4 O5 C12 N4 - C14 C15 N5 - O8 O7 C19 N6 - O9 O10 C17 O1 - C7 O2 - N2 O3 - N2 O4 - N3 O5 - N3 O6 - C14 O7 - N5 O8 - N5 O9 - N6 O10 - N6 C1 - C6 C2 C2 - C3 C1 C14 C3 - C2 C4 C4 - C5 C3 C5 - C4 C6 C6 - C1 C5 C7 C7 - O1 N1 C6 C8 - N1 C13 C9 C9 - C10 C8 C10 - C9 C11 N2 C11 - C10 C12 C12 - C13 C11 N3 C13 - C12 C8 C14 - O6 N4 C2 C15 - C16 N4 C20 C16 - C17 C15 C17 - C18 C16 N6 C18 - C17 C19 C19 - C18 C20 N5 C20 - C15 C19 N7 - C27 C28 N8 - O12 O13 C32 N9 - O15 O14 C30 N10 - C34 C35 N11 - O17 O18 C39 N12 - O19 O20 C37 O11 - C27 O12 - N8 O13 - N8 O14 - N9 O15 - N9 O16 - C34 O17 - N11 O18 - N11 O19 - N12 O20 - N12 C21 - C26 C22 C22 - C23 C21 C34 C23 - C24 C22 C24 - C25 C23 C25 - C24 C26 C26 - C25 C21 C27 C27 - O11 N7 C26 C28 - C29 C33 N7 C29 - C30 C28 C30 - C31 C29 N9 C31 - C32 C30 C32 - C31 N8 C33 C33 - C28 C32 C34 - O16 N10 C22 C35 - C40 C36 N10 C36 - C37 C35 C37 - C36 C38 N12 C38 - C37 C39 C39 - C40 C38 N11 C40 - C39 C35 N13 - C41 C49 C45 C53 C41 - N13 C42 C42 - C41 C43 C43 - C44 C42 C44 - C43 C45 - C46 N13 C46 - C45 C47 C47 - C48 C46 C48 - C47 C49 - C50 N13 C50 - C51 C49 C51 - C50 C52 C52 - C51 C53 - C54 N13 C54 - C53 C55 C55 - C56 C54 C56 - C55 N14 - C69 C65 C61 C57 C57 - C58 N14 C58 - C57 C59 C59 - C58 C60 C60 - C59 C61 - C62 N14 C62 - C61 C63 C63 - C64 C62 C64 - C63 C65 - C66 N14 C66 - C67 C65 C67 - C66 C68 C68 - C67 C69 - C70 N14 C70 - C69 C71 C71 - C70 C72 C72 - C71 h k l Fo^2 Sigma Why rejected -9 0 3 2.30 0.40 observed but should be systematically absent -1 0 3 0.50 0.10 observed but should be systematically absent -2 0 5 6.20 0.80 observed but should be systematically absent -1 0 5 2.50 0.20 observed but should be systematically absent 20709 Reflections read, of which 3268 rejected -20 =< h =< 20, -24 =< k =< 24, -19 =< l =< 19, Max. 2-theta = 46.51 4 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) -4 23 3 6.69 3.54 2 18.90 -12 5 9 1.02 0.99 2 5.40 2 Inconsistent equivalents 9304 Unique reflections, of which 0 suppressed R(int) = 0.0696 R(sigma) = 0.1192 Friedel opposites merged Maximum memory for data reduction = 8543 / 94216 Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 511 Memory required = 11384 / 1510232 wR2 = 0.3548 before cycle 1 for 9304 data and 981 / 981 parameters GooF = S = 1.089; Restrained GooF = 1.089 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11440 0.00052 0.474 OSF Mean shift/esd = 0.050 Maximum = 0.474 for OSF Max. shift = 0.031 A for H60A Max. dU =-0.002 for C56 Least-squares cycle 2 Maximum vector length = 511 Memory required = 11384 / 1510232 wR2 = 0.3547 before cycle 2 for 9304 data and 981 / 981 parameters GooF = S = 1.090; Restrained GooF = 1.090 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11445 0.00052 0.099 OSF Mean shift/esd = 0.050 Maximum = -0.483 for tors H60A Max. shift = 0.039 A for H60A Max. dU =-0.001 for C56 Least-squares cycle 3 Maximum vector length = 511 Memory required = 11384 / 1510232 wR2 = 0.3545 before cycle 3 for 9304 data and 981 / 981 parameters GooF = S = 1.089; Restrained GooF = 1.089 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11446 0.00052 0.025 OSF Mean shift/esd = 0.021 Maximum = -0.246 for tors H60A Max. shift = 0.019 A for H60A Max. dU = 0.000 for C56 Least-squares cycle 4 Maximum vector length = 511 Memory required = 11384 / 1510232 wR2 = 0.3545 before cycle 4 for 9304 data and 981 / 981 parameters GooF = S = 1.089; Restrained GooF = 1.089 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.11446 0.00052 0.010 OSF Mean shift/esd = 0.008 Maximum = -0.086 for tors H60A Max. shift = 0.006 A for H60C Max. dU = 0.000 for C56 Largest correlation matrix elements 0.613 x O5 / x N3 -0.527 U22 N12 / U11 N12 -0.518 U11 C12 / x C11 -0.561 U22 N6 / U11 N6 0.526 x O14 / x N9 -0.513 x C39 / U11 C38 -0.549 U22 N5 / U11 N5 0.525 x C7 / x O1 0.502 x O13 / x N8 0.549 x C12 / x C11 0.525 x O17 / x N11 -0.500 U22 C17 / U11 C17 0.534 x C34 / x O16 0.522 x O8 / x N5 Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.1885 0.5333 0.6628 43 0.880 0.000 N1 C7 C8 H4 0.3153 0.4983 0.8474 43 0.880 0.000 N4 C14 C15 H1A 0.2389 0.5375 0.7728 43 0.950 0.000 C1 C6 C2 H3 0.2698 0.6761 0.9136 43 0.950 0.000 C3 C2 C4 H4A 0.1601 0.7186 0.8768 43 0.950 0.000 C4 C5 C3 H5 0.0871 0.6668 0.7881 43 0.950 0.000 C5 C4 C6 H9 0.0046 0.5105 0.6289 43 0.950 0.000 C9 C10 C8 H11 0.0337 0.3720 0.4859 43 0.950 0.000 C11 C10 C12 H13 0.2031 0.4551 0.5813 43 0.950 0.000 C13 C12 C8 H16 0.4726 0.5648 0.9165 43 0.950 0.000 C16 C17 C15 H18 0.5920 0.4185 0.8900 43 0.950 0.000 C18 C17 C19 H20 0.3792 0.4122 0.8352 43 0.950 0.000 C20 C15 C19 H7 0.2133 0.3925 0.7568 43 0.880 0.000 N7 C27 C28 H10 0.3653 0.4986 0.6713 43 0.880 0.000 N10 C34 C35 H21 0.3043 0.4236 0.6972 43 0.950 0.000 C21 C26 C22 H23 0.4796 0.3370 0.6297 43 0.950 0.000 C23 C24 C22 H24 0.4166 0.2474 0.6194 43 0.950 0.000 C24 C25 C23 H25 0.2964 0.2463 0.6397 43 0.950 0.000 C25 C24 C26 H29 0.1240 0.4505 0.8098 43 0.950 0.000 C29 C30 C28 H31 -0.0804 0.4116 0.7578 43 0.950 0.000 C31 C32 C30 H33 0.0753 0.3097 0.6697 43 0.950 0.000 C33 C28 C32 H36 0.5449 0.5203 0.7226 43 0.950 0.000 C36 C37 C35 H38 0.5207 0.6959 0.7767 43 0.950 0.000 C38 C37 C39 H40 0.3542 0.6013 0.6932 43 0.950 0.000 C40 C39 C35 H41A 0.3842 0.6131 0.3626 23 0.990 0.000 C41 N13 C42 H41B 0.3356 0.6718 0.3561 23 0.990 0.000 C41 N13 C42 H42A 0.2363 0.6058 0.3337 23 0.990 0.000 C42 C41 C43 H42B 0.2907 0.5506 0.3298 23 0.990 0.000 C42 C41 C43 H43A 0.2921 0.6530 0.2330 23 0.990 0.000 C43 C44 C42 H43B 0.3463 0.5979 0.2291 23 0.990 0.000 C43 C44 C42 H44A 0.2618 0.5356 0.1893 137 0.980 0.000 C44 C43 H44A H44B 0.2586 0.5953 0.1390 137 0.980 0.000 C44 C43 H44A H44C 0.2026 0.5856 0.2028 137 0.980 0.000 C44 C43 H44A H45A 0.3821 0.6454 0.5480 23 0.990 0.000 C45 C46 N13 H45B 0.4303 0.6284 0.4797 23 0.990 0.000 C45 C46 N13 H46A 0.3646 0.7430 0.5029 23 0.990 0.000 C46 C45 C47 H46B 0.4015 0.7267 0.4264 23 0.990 0.000 C46 C45 C47 H47A 0.4730 0.7351 0.5697 23 0.990 0.000 C47 C48 C46 H47B 0.5113 0.7099 0.4976 23 0.990 0.000 C47 C48 C46 H48A 0.4882 0.8052 0.4379 137 0.980 0.000 C48 C47 H48A H48B 0.5397 0.8116 0.5093 137 0.980 0.000 C48 C47 H48A H48C 0.4585 0.8297 0.5146 137 0.980 0.000 C48 C47 H48A H49A 0.3025 0.5629 0.5319 23 0.990 0.000 C49 C50 N13 H49B 0.2707 0.5454 0.4515 23 0.990 0.000 C49 C50 N13 H50A 0.3929 0.5283 0.4163 23 0.990 0.000 C50 C51 C49 H50B 0.4118 0.5302 0.5036 23 0.990 0.000 C50 C51 C49 H51A 0.3173 0.4483 0.4343 23 0.990 0.000 C51 C50 C52 H51B 0.3334 0.4508 0.5218 23 0.990 0.000 C51 C50 C52 H52A 0.4250 0.4111 0.4123 137 0.980 0.000 C52 C51 H52A H52B 0.3945 0.3726 0.4795 137 0.980 0.000 C52 C51 H52A H52C 0.4518 0.4243 0.4960 137 0.980 0.000 C52 C51 H52A H53A 0.2639 0.7040 0.4452 23 0.990 0.000 C53 C54 N13 H53B 0.2171 0.6440 0.4433 23 0.990 0.000 C53 C54 N13 H54A 0.2860 0.6810 0.5769 23 0.990 0.000 C54 C53 C55 H54B 0.2211 0.6350 0.5680 23 0.990 0.000 C54 C53 C55 H55A 0.2138 0.7613 0.5380 23 0.990 0.000 C55 C56 C54 H55B 0.1490 0.7160 0.5254 23 0.990 0.000 C55 C56 C54 H56A 0.1364 0.7032 0.6487 137 0.980 0.000 C56 C55 H56A H56B 0.1475 0.7743 0.6380 137 0.980 0.000 C56 C55 H56A H56C 0.2114 0.7331 0.6680 137 0.980 0.000 C56 C55 H56A H57A 0.7912 0.7156 0.9601 23 0.990 0.000 C57 C58 N14 H57B 0.7386 0.6595 0.9634 23 0.990 0.000 C57 C58 N14 H58A 0.8056 0.7148 1.0861 23 0.990 0.000 C58 C57 C59 H58B 0.7572 0.6557 1.0914 23 0.990 0.000 C58 C57 C59 H59A 0.6584 0.7078 1.0525 23 0.990 0.000 C59 C58 C60 H59B 0.7037 0.7647 1.0271 23 0.990 0.000 C59 C58 C60 H60A 0.6791 0.7319 1.1790 137 0.980 0.000 C60 C59 H60A H60B 0.6503 0.7916 1.1382 137 0.980 0.000 C60 C59 H60A H60C 0.7326 0.7846 1.1576 137 0.980 0.000 C60 C59 H60A H61A 0.8890 0.6541 1.0779 23 0.990 0.000 C61 C62 N14 H61B 0.9414 0.6193 1.0248 23 0.990 0.000 C61 C62 N14 H62A 0.9046 0.7435 1.0056 23 0.990 0.000 C62 C61 C63 H62B 0.9614 0.7079 0.9578 23 0.990 0.000 C62 C61 C63 H63A 1.0289 0.6905 1.0741 23 0.990 0.000 C63 C64 C62 H63B 1.0277 0.7594 1.0471 23 0.990 0.000 C63 C64 C62 H64A 0.9526 0.7858 1.1334 137 0.980 0.000 C64 C63 H64A H64B 1.0087 0.7430 1.1754 137 0.980 0.000 C64 C63 H64A H64C 0.9329 0.7170 1.1509 137 0.980 0.000 C64 C63 H64A H65A 0.8078 0.5728 1.0506 23 0.990 0.000 C65 C66 N14 H65B 0.7745 0.5633 0.9690 23 0.990 0.000 C65 C66 N14 H66A 0.8831 0.5226 0.9315 23 0.990 0.000 C66 C67 C65 H66B 0.9123 0.5285 1.0155 23 0.990 0.000 C66 C67 C65 H67A 0.7929 0.4574 0.9756 23 0.990 0.000 C67 C66 C68 H67B 0.8315 0.4590 1.0556 23 0.990 0.000 C67 C66 C68 H68A 0.8869 0.4067 0.9258 137 0.980 0.000 C68 C67 H68A H68B 0.8624 0.3708 0.9980 137 0.980 0.000 C68 C67 H68A H68C 0.9311 0.4127 1.0025 137 0.980 0.000 C68 C67 H68A H69A 0.8730 0.6805 0.8848 23 0.990 0.000 C69 C70 N14 H69B 0.9102 0.6162 0.8925 23 0.990 0.000 C69 C70 N14 H70A 0.7693 0.6333 0.8405 23 0.990 0.000 C70 C69 C71 H70B 0.8081 0.5689 0.8466 23 0.990 0.000 C70 C69 C71 H71A 0.8977 0.6117 0.7653 23 0.990 0.000 C71 C70 C72 H71B 0.8437 0.6663 0.7498 23 0.990 0.000 C71 C70 C72 H72A 0.8179 0.5420 0.7131 137 0.980 0.000 C72 C71 H72A H72B 0.8253 0.5960 0.6545 137 0.980 0.000 C72 C71 H72A H72C 0.7579 0.5926 0.7058 137 0.980 0.000 C72 C71 H72A 02SOT126 in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq F1 0.27987 0.52308 0.64713 1.00000 0.05300 0.06025 0.06310 0.00343 -0.00024 -0.00177 0.05882 0.00720 0.00021 0.00019 0.00022 0.00000 0.00299 0.00307 0.00279 0.00218 0.00216 0.00226 0.00124 F2 0.25388 0.43829 0.82267 1.00000 0.07793 0.05806 0.07054 0.00962 0.00774 -0.00571 0.06874 0.00779 0.00023 0.00019 0.00023 0.00000 0.00347 0.00321 0.00308 0.00233 0.00248 0.00247 0.00137 N1 0.14231 0.53114 0.66417 1.00000 0.05316 0.06037 0.06005 -0.00187 0.00600 -0.00245 0.05778 0.01243 0.00036 0.00031 0.00036 0.00000 0.00484 0.00505 0.00458 0.00395 0.00389 0.00394 0.00186 H1 0.18851 0.53332 0.66284 1.00000 0.06933 0.00000 0.00000 N2 -0.06541 0.43217 0.54829 1.00000 0.08732 0.08810 0.08512 0.01299 -0.01958 -0.01970 0.08725 0.01925 0.00055 0.00050 0.00056 0.00000 0.00962 0.00816 0.00730 0.00556 0.00628 0.00643 0.00273 N3 0.16950 0.36776 0.49114 1.00000 0.07971 0.07081 0.06636 -0.00256 -0.00409 -0.01548 0.07241 0.01742 0.00055 0.00038 0.00045 0.00000 0.00731 0.00642 0.00576 0.00462 0.00555 0.00569 0.00228 N4 0.34990 0.52187 0.86333 1.00000 0.06466 0.07186 0.05000 -0.00363 0.00997 -0.00392 0.06202 0.01275 0.00040 0.00036 0.00033 0.00000 0.00602 0.00612 0.00446 0.00368 0.00373 0.00449 0.00198 H4 0.31532 0.49830 0.84745 1.00000 0.07443 0.00000 0.00000 N5 0.49461 0.34257 0.83552 1.00000 0.11438 0.06100 0.07070 -0.00089 0.01844 0.00105 0.08174 0.01903 0.00065 0.00041 0.00043 0.00000 0.00958 0.00711 0.00567 0.00454 0.00596 0.00630 0.00258 N6 0.60111 0.52653 0.93546 1.00000 0.07983 0.08393 0.08141 -0.00829 0.01899 0.00123 0.08142 0.01765 0.00055 0.00049 0.00045 0.00000 0.00862 0.00807 0.00592 0.00527 0.00548 0.00680 0.00256 O1 0.04557 0.57617 0.71219 1.00000 0.06626 0.08153 0.10033 -0.00909 0.00867 0.01414 0.08259 0.01179 0.00038 0.00028 0.00035 0.00000 0.00488 0.00499 0.00513 0.00356 0.00397 0.00380 0.00200 O2 -0.10271 0.46729 0.58330 1.00000 0.08047 0.12043 0.09867 -0.00196 -0.00169 -0.01069 0.09993 0.01336 0.00041 0.00040 0.00043 0.00000 0.00577 0.00697 0.00576 0.00472 0.00428 0.00480 0.00242 O3 -0.08837 0.39534 0.50758 1.00000 0.07712 0.10088 0.13237 -0.00373 -0.02353 -0.03625 0.10394 0.01449 0.00038 0.00037 0.00046 0.00000 0.00552 0.00622 0.00659 0.00508 0.00458 0.00452 0.00254 O4 0.14662 0.33161 0.44823 1.00000 0.11600 0.07551 0.10153 -0.03905 0.00489 -0.02666 0.09765 0.01307 0.00039 0.00032 0.00041 0.00000 0.00621 0.00517 0.00530 0.00426 0.00443 0.00432 0.00239 O5 0.23415 0.37057 0.50722 1.00000 0.09263 0.08575 0.08913 -0.01848 0.01043 0.00893 0.08902 0.01406 0.00046 0.00030 0.00036 0.00000 0.00581 0.00528 0.00502 0.00365 0.00445 0.00441 0.00211 O6 0.37524 0.61618 0.90314 1.00000 0.08059 0.06703 0.09077 -0.02684 -0.00745 0.00005 0.07964 0.01203 0.00034 0.00030 0.00034 0.00000 0.00504 0.00479 0.00465 0.00360 0.00362 0.00382 0.00192 O7 0.43960 0.31480 0.81735 1.00000 0.12233 0.06679 0.10578 -0.01182 -0.01493 -0.01248 0.09863 0.01398 0.00046 0.00033 0.00038 0.00000 0.00704 0.00518 0.00547 0.00389 0.00473 0.00474 0.00240 O8 0.55451 0.32095 0.83524 1.00000 0.10176 0.07028 0.10541 -0.01490 0.02054 0.01603 0.09216 0.01284 0.00044 0.00031 0.00037 0.00000 0.00620 0.00503 0.00534 0.00376 0.00457 0.00438 0.00227 O9 0.65461 0.49790 0.94990 1.00000 0.07354 0.09948 0.11537 -0.00760 0.00058 0.01312 0.09617 0.01281 0.00042 0.00036 0.00038 0.00000 0.00568 0.00607 0.00570 0.00429 0.00437 0.00462 0.00232 O10 0.59519 0.58196 0.94607 1.00000 0.08082 0.07844 0.13733 -0.01944 0.00110 -0.00464 0.09890 0.01277 0.00035 0.00038 0.00041 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0.00480 0.00551 0.00513 0.00269 H46A 0.36463 0.74304 0.50294 1.00000 0.08757 0.00000 0.00000 H46B 0.40150 0.72671 0.42641 1.00000 0.08757 0.00000 0.00000 C47 0.47430 0.73771 0.51478 1.00000 0.05856 0.06763 0.09471 -0.01089 -0.00210 0.00757 0.07371 0.01639 0.00047 0.00041 0.00053 0.00000 0.00712 0.00723 0.00696 0.00536 0.00538 0.00509 0.00268 H47A 0.47302 0.73506 0.56970 1.00000 0.08845 0.00000 0.00000 H47B 0.51130 0.70989 0.49761 1.00000 0.08845 0.00000 0.00000 C48 0.49169 0.80165 0.49217 1.00000 0.06956 0.05914 0.09701 -0.00072 -0.00855 0.00520 0.07543 0.01591 0.00046 0.00040 0.00052 0.00000 0.00682 0.00677 0.00702 0.00518 0.00524 0.00510 0.00269 H48A 0.48818 0.80518 0.43785 1.00000 0.11315 0.00000 0.00000 H48B 0.53972 0.81157 0.50933 1.00000 0.11315 0.00000 0.00000 H48C 0.45846 0.82970 0.51464 1.00000 0.11315 0.00000 0.00000 C49 0.31259 0.56214 0.47820 1.00000 0.08330 0.04447 0.06559 0.01395 0.00810 0.00563 0.06434 0.01587 0.00047 0.00036 0.00046 0.00000 0.00692 0.00585 0.00580 0.00433 0.00488 0.00492 0.00247 H49A 0.30245 0.56287 0.53192 1.00000 0.07721 0.00000 0.00000 H49B 0.27068 0.54538 0.45153 1.00000 0.07721 0.00000 0.00000 C50 0.37406 0.52087 0.46630 1.00000 0.09406 0.06262 0.06789 0.00438 0.01751 0.00793 0.07458 0.01692 0.00049 0.00041 0.00048 0.00000 0.00783 0.00694 0.00622 0.00476 0.00531 0.00579 0.00275 H50A 0.39285 0.52833 0.41631 1.00000 0.08949 0.00000 0.00000 H50B 0.41182 0.53015 0.50360 1.00000 0.08949 0.00000 0.00000 C51 0.35438 0.45701 0.47256 1.00000 0.09291 0.06363 0.09006 0.01031 -0.00128 0.00223 0.08227 0.01784 0.00053 0.00043 0.00055 0.00000 0.00812 0.00751 0.00731 0.00531 0.00565 0.00598 0.00290 H51A 0.31729 0.44833 0.43429 1.00000 0.09872 0.00000 0.00000 H51B 0.33338 0.45083 0.52177 1.00000 0.09872 0.00000 0.00000 C52 0.41113 0.41255 0.46443 1.00000 0.11113 0.07665 0.11051 0.01522 0.00639 0.01970 0.09937 0.01992 0.00058 0.00047 0.00059 0.00000 0.00899 0.00777 0.00843 0.00614 0.00660 0.00682 0.00337 H52A 0.42499 0.41115 0.41235 1.00000 0.14905 0.00000 0.00000 H52B 0.39452 0.37256 0.47955 1.00000 0.14905 0.00000 0.00000 H52C 0.45175 0.42430 0.49596 1.00000 0.14905 0.00000 0.00000 C53 0.25826 0.66364 0.46825 1.00000 0.04333 0.05935 0.07005 0.00422 0.00353 0.00707 0.05754 0.01486 0.00040 0.00037 0.00046 0.00000 0.00573 0.00600 0.00648 0.00435 0.00452 0.00434 0.00232 H53A 0.26394 0.70396 0.44523 1.00000 0.06905 0.00000 0.00000 H53B 0.21714 0.64405 0.44329 1.00000 0.06905 0.00000 0.00000 C54 0.24200 0.67249 0.54812 1.00000 0.07958 0.07117 0.08206 0.00375 0.00466 0.01066 0.07756 0.01712 0.00050 0.00042 0.00052 0.00000 0.00739 0.00717 0.00766 0.00516 0.00564 0.00552 0.00280 H54A 0.28604 0.68096 0.57695 1.00000 0.09307 0.00000 0.00000 H54B 0.22109 0.63503 0.56805 1.00000 0.09307 0.00000 0.00000 C55 0.19166 0.72397 0.55677 1.00000 0.09149 0.12021 0.08712 0.00096 0.02855 0.03130 0.09913 0.02044 0.00054 0.00050 0.00057 0.00000 0.00840 0.00961 0.00810 0.00658 0.00618 0.00710 0.00349 H55A 0.21380 0.76132 0.53804 1.00000 0.11895 0.00000 0.00000 H55B 0.14905 0.71602 0.52535 1.00000 0.11895 0.00000 0.00000 C56 0.16991 0.73455 0.63451 1.00000 0.12573 0.20997 0.10468 -0.03527 -0.03236 0.08596 0.14744 0.02257 0.00063 0.00067 0.00065 0.00000 0.01090 0.01556 0.01009 0.00930 0.00833 0.01018 0.00569 H56A 0.13642 0.70318 0.64874 1.00000 0.22117 0.00000 0.00000 H56B 0.14755 0.77435 0.63798 1.00000 0.22117 0.00000 0.00000 H56C 0.21142 0.73308 0.66804 1.00000 0.22117 0.00000 0.00000 N14 0.84348 0.63382 0.97540 1.00000 0.06706 0.06620 0.08366 0.02534 0.02682 0.01688 0.07185 0.01549 0.00040 0.00032 0.00044 0.00000 0.00577 0.00570 0.00589 0.00412 0.00488 0.00429 0.00224 C57 0.78133 0.67761 0.98711 1.00000 0.05442 0.05764 0.09095 0.01530 0.01834 0.01158 0.06737 0.01690 0.00043 0.00038 0.00052 0.00000 0.00630 0.00616 0.00764 0.00485 0.00509 0.00459 0.00258 H57A 0.79123 0.71556 0.96011 1.00000 0.08084 0.00000 0.00000 H57B 0.73864 0.65953 0.96341 1.00000 0.08084 0.00000 0.00000 C58 0.76513 0.69316 1.06267 1.00000 0.06246 0.06997 0.07121 0.01621 0.01061 0.00737 0.06772 0.01644 0.00045 0.00040 0.00049 0.00000 0.00663 0.00658 0.00682 0.00490 0.00511 0.00509 0.00253 H58A 0.80564 0.71477 1.08608 1.00000 0.08126 0.00000 0.00000 H58B 0.75723 0.65571 1.09144 1.00000 0.08126 0.00000 0.00000 C59 0.70030 0.73269 1.06533 1.00000 0.06451 0.07614 0.07871 0.00129 0.01703 0.00673 0.07285 0.01643 0.00046 0.00041 0.00049 0.00000 0.00682 0.00680 0.00686 0.00519 0.00514 0.00530 0.00266 H59A 0.65838 0.70780 1.05253 1.00000 0.08741 0.00000 0.00000 H59B 0.70373 0.76468 1.02708 1.00000 0.08741 0.00000 0.00000 C60 0.68958 0.76298 1.14213 1.00000 0.09013 0.13331 0.09148 -0.00335 0.01467 0.00316 0.10475 0.01866 0.00053 0.00052 0.00055 0.00000 0.00846 0.01034 0.00805 0.00704 0.00623 0.00700 0.00362 H60A 0.67911 0.73187 1.17904 1.00000 0.15712 0.00000 0.00000 H60B 0.65026 0.79160 1.13823 1.00000 0.15712 0.00000 0.00000 H60C 0.73258 0.78458 1.15756 1.00000 0.15712 0.00000 0.00000 C61 0.90557 0.65175 1.02626 1.00000 0.05504 0.09941 0.09663 0.01365 -0.00417 0.01200 0.08381 0.01923 0.00051 0.00048 0.00057 0.00000 0.00717 0.00886 0.00765 0.00616 0.00614 0.00588 0.00302 H61A 0.88904 0.65414 1.07793 1.00000 0.10057 0.00000 0.00000 H61B 0.94140 0.61930 1.02476 1.00000 0.10057 0.00000 0.00000 C62 0.94034 0.71083 1.00748 1.00000 0.08886 0.06934 0.18785 0.01000 0.02460 -0.00664 0.11497 0.02329 0.00063 0.00048 0.00078 0.00000 0.00918 0.00849 0.01279 0.00786 0.00909 0.00670 0.00416 H62A 0.90465 0.74346 1.00565 1.00000 0.13796 0.00000 0.00000 H62B 0.96137 0.70788 0.95783 1.00000 0.13796 0.00000 0.00000 C63 0.99823 0.72633 1.06637 1.00000 0.07679 0.11337 0.16526 -0.00429 -0.01834 -0.01468 0.11887 0.02291 0.00062 0.00057 0.00087 0.00000 0.00939 0.01054 0.01300 0.00896 0.00923 0.00731 0.00418 H63A 1.02885 0.69052 1.07407 1.00000 0.14264 0.00000 0.00000 H63B 1.02771 0.75942 1.04710 1.00000 0.14264 0.00000 0.00000 C64 0.97090 0.74450 1.13718 1.00000 0.13923 0.22734 0.11540 0.06085 -0.01409 0.00759 0.16098 0.02768 0.00073 0.00078 0.00079 0.00000 0.01262 0.01799 0.01156 0.01141 0.00970 0.01184 0.00610 H64A 0.95258 0.78584 1.13337 1.00000 0.24146 0.00000 0.00000 H64B 1.00869 0.74296 1.17535 1.00000 0.24146 0.00000 0.00000 H64C 0.93291 0.71701 1.15085 1.00000 0.24146 0.00000 0.00000 C65 0.81880 0.57213 0.99708 1.00000 0.09811 0.05406 0.07972 0.02921 0.02143 0.00061 0.07695 0.01776 0.00051 0.00040 0.00051 0.00000 0.00782 0.00648 0.00661 0.00495 0.00558 0.00567 0.00284 H65A 0.80782 0.57277 1.05058 1.00000 0.09234 0.00000 0.00000 H65B 0.77445 0.56327 0.96897 1.00000 0.09234 0.00000 0.00000 C66 0.86929 0.52188 0.98418 1.00000 0.08117 0.07763 0.08624 0.03234 0.00924 0.01394 0.08155 0.01858 0.00049 0.00044 0.00053 0.00000 0.00757 0.00779 0.00688 0.00558 0.00550 0.00613 0.00295 H66A 0.88315 0.52260 0.93150 1.00000 0.09786 0.00000 0.00000 H66B 0.91226 0.52847 1.01554 1.00000 0.09786 0.00000 0.00000 C67 0.83940 0.46111 1.00148 1.00000 0.10839 0.06714 0.09085 0.01465 0.00705 0.00107 0.08871 0.01861 0.00056 0.00044 0.00055 0.00000 0.00858 0.00768 0.00748 0.00559 0.00617 0.00639 0.00311 H67A 0.79291 0.45739 0.97564 1.00000 0.10646 0.00000 0.00000 H67B 0.83152 0.45896 1.05562 1.00000 0.10646 0.00000 0.00000 C68 0.88381 0.40827 0.98009 1.00000 0.15007 0.07488 0.09710 0.00781 -0.00635 0.03635 0.10753 0.02021 0.00062 0.00047 0.00058 0.00000 0.01086 0.00810 0.00797 0.00606 0.00713 0.00754 0.00377 H68A 0.88691 0.40668 0.92580 1.00000 0.16129 0.00000 0.00000 H68B 0.86245 0.37084 0.99797 1.00000 0.16129 0.00000 0.00000 H68C 0.93114 0.41270 1.00249 1.00000 0.16129 0.00000 0.00000 C69 0.86460 0.63744 0.89659 1.00000 0.08839 0.06311 0.10270 0.01469 0.04145 0.01092 0.08402 0.02088 0.00054 0.00043 0.00062 0.00000 0.00817 0.00709 0.00877 0.00573 0.00725 0.00558 0.00317 H69A 0.87304 0.68052 0.88481 1.00000 0.10083 0.00000 0.00000 H69B 0.91018 0.61615 0.89248 1.00000 0.10083 0.00000 0.00000 C70 0.81547 0.61268 0.83828 1.00000 0.10033 0.08770 0.07172 0.02876 0.00455 0.00987 0.08654 0.02054 0.00056 0.00048 0.00054 0.00000 0.00857 0.00801 0.00724 0.00585 0.00672 0.00644 0.00313 H70A 0.76930 0.63327 0.84046 1.00000 0.10385 0.00000 0.00000 H70B 0.80813 0.56890 0.84655 1.00000 0.10385 0.00000 0.00000 C71 0.84720 0.62291 0.76308 1.00000 0.17059 0.09860 0.09809 0.02482 0.04014 0.02260 0.12176 0.02559 0.00071 0.00053 0.00067 0.00000 0.01244 0.00974 0.00939 0.00747 0.00912 0.00860 0.00441 H71A 0.89765 0.61167 0.76530 1.00000 0.14612 0.00000 0.00000 H71B 0.84371 0.66627 0.74975 1.00000 0.14612 0.00000 0.00000 C72 0.80863 0.58496 0.70379 1.00000 0.20979 0.17392 0.06672 0.02707 -0.01833 -0.03876 0.15055 0.02420 0.00078 0.00068 0.00064 0.00000 0.01555 0.01414 0.00798 0.00865 0.00886 0.01176 0.00567 H72A 0.81791 0.54198 0.71307 1.00000 0.22582 0.00000 0.00000 H72B 0.82533 0.59596 0.65451 1.00000 0.22582 0.00000 0.00000 H72C 0.75790 0.59259 0.70578 1.00000 0.22582 0.00000 0.00000 Final Structure Factor Calculation for 02SOT126 in P2(1)/c Total number of l.s. parameters = 981 Maximum vector length = 511 Memory required = 10403 / 24017 wR2 = 0.3545 before cycle 5 for 9304 data and 0 / 981 parameters GooF = S = 1.089; Restrained GooF = 1.089 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.1121 for 4256 Fo > 4sig(Fo) and 0.2200 for all 9304 data wR2 = 0.3545, GooF = S = 1.089, Restrained GooF = 1.089 for all data Occupancy sum of asymmetric unit = 108.00 for non-hydrogen and 96.00 for hydrogen atoms Principal mean square atomic displacements U 0.0660 0.0580 0.0525 F1 0.0809 0.0749 0.0504 F2 0.0641 0.0585 0.0506 N1 0.1243 0.0740 0.0635 N2 0.0919 0.0691 0.0562 N3 0.0754 0.0648 0.0458 N4 0.1191 0.0654 0.0607 N5 0.0989 0.0841 0.0613 N6 0.1040 0.0886 0.0552 O1 0.1231 0.0997 0.0770 O2 0.1472 0.1195 0.0451 O3 0.1422 0.1088 0.0420 O4 0.1060 0.0975 0.0635 O5 0.1109 0.0792 0.0488 O6 0.1347 0.1022 0.0590 O7 0.1209 0.1012 0.0544 O8 0.1198 0.1007 0.0680 O9 0.1432 0.0830 0.0705 O10 0.0813 0.0464 0.0355 C1 0.0807 0.0610 0.0363 C2 0.0810 0.0756 0.0695 C3 0.1049 0.0951 0.0433 C4 0.0968 0.0696 0.0642 C5 0.1130 0.0447 0.0363 C6 0.0895 0.0703 0.0418 C7 0.0813 0.0528 0.0323 C8 0.0776 0.0636 0.0487 C9 0.1081 0.0702 0.0323 C10 0.1123 0.0586 0.0541 C11 0.0791 0.0727 0.0574 C12 0.0653 0.0589 0.0487 C13 0.0879 0.0649 0.0436 C14 0.0782 0.0567 0.0349 C15 0.0876 0.0661 0.0465 C16 0.0673 0.0553 0.0437 C17 0.0929 0.0613 0.0568 C18 0.0955 0.0526 0.0478 C19 0.0788 0.0608 0.0572 C20 0.0760 0.0526 0.0488 N7 0.1048 0.0748 0.0544 N8 0.1560 0.1086 0.0561 N9 0.0702 0.0517 0.0371 N10 0.0957 0.0741 0.0497 N11 0.1345 0.0693 0.0437 N12 0.1021 0.0690 0.0507 O11 0.1800 0.1114 0.0668 O12 0.1927 0.1089 0.0701 O13 0.1418 0.1230 0.0726 O14 0.1663 0.0939 0.0599 O15 0.0997 0.0602 0.0416 O16 0.1489 0.0991 0.0532 O17 0.1036 0.0818 0.0513 O18 0.1872 0.0901 0.0506 O19 0.2079 0.0737 0.0626 O20 may be split into 0.6465 0.5580 0.7869 and 0.6508 0.5622 0.7678 0.0623 0.0529 0.0433 C21 0.0679 0.0435 0.0426 C22 0.0767 0.0504 0.0438 C23 0.0874 0.0618 0.0481 C24 0.0833 0.0615 0.0451 C25 0.0614 0.0543 0.0466 C26 0.0697 0.0597 0.0415 C27 0.0869 0.0650 0.0385 C28 0.1010 0.0628 0.0493 C29 0.0945 0.0689 0.0426 C30 0.1122 0.0959 0.0483 C31 0.1099 0.0860 0.0563 C32 0.1121 0.0647 0.0345 C33 0.0681 0.0486 0.0312 C34 0.0720 0.0488 0.0389 C35 0.0774 0.0489 0.0372 C36 0.0795 0.0638 0.0486 C37 0.0871 0.0652 0.0511 C38 0.0703 0.0585 0.0322 C39 0.0749 0.0583 0.0369 C40 0.0566 0.0525 0.0452 N13 0.0693 0.0634 0.0466 C41 0.0844 0.0749 0.0530 C42 0.1742 0.0780 0.0511 C43 0.1443 0.1181 0.0982 C44 0.0813 0.0645 0.0398 C45 0.0907 0.0796 0.0486 C46 0.0998 0.0672 0.0541 C47 0.1012 0.0684 0.0567 C48 0.0873 0.0682 0.0375 C49 0.1027 0.0611 0.0599 C50 0.0964 0.0906 0.0598 C51 0.1262 0.1074 0.0645 C52 0.0721 0.0599 0.0406 C53 0.0891 0.0798 0.0638 C54 0.1441 0.0985 0.0547 C55 0.2787 0.0958 0.0678 C56 may be split into 0.1757 0.7423 0.6311 and 0.1641 0.7268 0.6379 0.1182 0.0498 0.0476 N14 0.1040 0.0541 0.0440 C57 0.0910 0.0580 0.0541 C58 0.0895 0.0756 0.0534 C59 0.1337 0.1027 0.0779 C60 0.1121 0.0891 0.0503 C61 0.1921 0.0879 0.0649 C62 0.1709 0.1184 0.0673 C63 0.2541 0.1460 0.0829 C64 0.1147 0.0831 0.0331 C65 0.1195 0.0768 0.0484 C66 0.1098 0.0962 0.0601 C67 0.1655 0.0995 0.0575 C68 0.1383 0.0590 0.0547 C69 0.1149 0.0951 0.0496 C70 0.1943 0.0994 0.0715 C71 0.2418 0.1503 0.0595 C72 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.005 0.010 0.015 0.020 0.026 0.034 0.045 0.062 0.095 1.000 Number in group 1054. 964. 915. 880. 881. 896. 964. 908. 913. 929. GooF 0.883 0.908 1.001 1.062 1.136 1.206 1.270 1.190 1.084 1.118 K 17.656 1.777 1.387 1.225 1.188 1.127 1.110 1.052 0.993 1.100 Resolution(A) 0.90 0.94 0.98 1.03 1.10 1.18 1.28 1.41 1.61 2.02 inf Number in group 943. 940. 909. 935. 936. 927. 919. 939. 928. 928. GooF 0.853 0.872 0.922 0.971 0.974 0.955 1.000 1.080 1.233 1.746 K 1.671 1.302 1.324 1.137 1.052 1.029 0.963 0.973 1.029 1.122 R1 0.592 0.501 0.393 0.300 0.227 0.196 0.180 0.140 0.100 0.107 Recommended weighting scheme: WGHT 0.2000 0.0000 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -2 3 6 1159.72 165.05 9.32 0.030 2.68 2 2 5 912.86 96.15 9.28 0.023 3.19 1 1 5 2962.23 589.01 7.94 0.057 3.47 2 4 2 1900.50 433.99 7.40 0.049 4.19 0 7 8 1086.69 242.79 7.25 0.036 1.83 -3 8 1 1070.50 262.76 6.77 0.038 2.51 7 3 1 449.13 24.64 6.55 0.012 2.51 -4 1 6 248.58 53.05 5.93 0.017 2.55 2 2 4 11537.58 3706.21 5.87 0.143 3.78 7 8 3 893.61 242.37 5.86 0.036 1.83 -2 4 8 276.67 72.36 5.47 0.020 2.04 1 1 3 2069.42 712.96 5.45 0.063 5.49 6 6 0 1297.91 444.52 5.39 0.049 2.40 4 0 2 39222.95 11843.29 5.31 0.255 4.15 -1 6 10 160.64 5.14 5.15 0.005 1.61 -4 4 6 992.12 344.57 5.13 0.043 2.33 6 6 2 859.07 300.62 5.09 0.041 2.31 8 0 2 1808.88 1.68 5.02 0.003 2.28 -5 9 7 253.95 30.86 5.01 0.013 1.62 1 6 5 8247.66 3015.63 5.00 0.129 2.54 1 2 7 1578.62 593.77 4.93 0.057 2.47 0 1 8 1427.47 541.67 4.90 0.054 2.23 -3 5 3 294.08 57.82 4.89 0.018 3.12 -1 3 1 836.18 325.62 4.88 0.042 6.44 2 4 8 193.56 39.30 4.60 0.015 2.02 -7 7 1 413.46 140.68 4.57 0.028 2.05 -1 4 11 314.23 94.11 4.45 0.023 1.56 2 9 4 1370.54 575.76 4.41 0.056 2.10 4 1 8 227.72 59.34 4.38 0.018 2.00 -1 3 7 468.06 185.24 4.35 0.032 2.41 -3 8 5 1470.10 632.42 4.33 0.059 2.08 -1 4 2 361.32 136.16 4.19 0.027 4.59 2 5 1 477.06 199.39 4.19 0.033 3.90 3 2 5 1068.59 469.92 4.18 0.051 2.98 3 0 4 1770.72 768.60 4.17 0.065 3.62 6 2 7 651.00 273.15 4.04 0.039 1.94 -1 6 9 718.18 319.86 4.02 0.042 1.75 5 4 3 1473.05 677.23 3.99 0.061 2.75 3 2 8 164.19 39.68 3.84 0.015 2.06 -2 6 6 325.26 140.05 3.83 0.028 2.27 1 2 6 1342.28 629.09 3.81 0.059 2.85 -3 10 10 203.60 15.42 3.79 0.009 1.37 1 1 9 2137.51 1016.63 3.76 0.075 1.97 0 14 13 1388.69 605.47 3.73 0.058 1.04 7 11 5 506.86 160.92 3.68 0.030 1.46 -2 5 7 251.27 106.33 3.60 0.024 2.17 2 8 4 649.80 306.46 3.57 0.041 2.28 -1 7 3 645.14 313.46 3.55 0.041 2.77 4 3 8 390.68 175.51 3.53 0.031 1.94 8 7 3 272.67 728.08 3.52 0.063 1.80 Bond lengths and angles N1 - Distance Angles C7 1.3532 (0.0106) C8 1.3926 (0.0099) 127.13 (0.82) N1 - C7 N2 - Distance Angles O3 1.1713 (0.0097) O2 1.2352 (0.0106) 123.13 (1.09) C10 1.4918 (0.0126) 120.99 (1.13) 115.82 (1.02) N2 - O3 O2 N3 - Distance Angles O4 1.1853 (0.0085) O5 1.2555 (0.0085) 121.48 (0.93) C12 1.4510 (0.0119) 122.38 (1.01) 116.09 (0.89) N3 - O4 O5 N4 - Distance Angles C14 1.3420 (0.0107) C15 1.3877 (0.0098) 126.97 (0.85) N4 - C14 N5 - Distance Angles O8 1.2344 (0.0097) O7 1.2478 (0.0098) 125.02 (0.95) C19 1.4669 (0.0120) 117.98 (1.04) 117.00 (1.04) N5 - O8 O7 N6 - Distance Angles O9 1.2194 (0.0093) O10 1.2460 (0.0100) 123.80 (1.01) C17 1.4703 (0.0115) 119.36 (0.98) 116.73 (0.94) N6 - O9 O10 O1 - Distance Angles C7 1.2490 (0.0104) O1 - O2 - Distance Angles N2 1.2352 (0.0106) O2 - O3 - Distance Angles N2 1.1713 (0.0098) O3 - O4 - Distance Angles N3 1.1853 (0.0085) O4 - O5 - Distance Angles N3 1.2555 (0.0085) O5 - O6 - Distance Angles C14 1.2234 (0.0099) O6 - O7 - Distance Angles N5 1.2478 (0.0099) O7 - O8 - Distance Angles N5 1.2344 (0.0097) O8 - O9 - Distance Angles N6 1.2194 (0.0093) O9 - O10 - Distance Angles N6 1.2460 (0.0100) O10 - C1 - Distance Angles C6 1.3704 (0.0111) C2 1.3762 (0.0112) 120.18 (0.86) C1 - C6 C2 - Distance Angles C3 1.3567 (0.0118) C1 1.3762 (0.0112) 120.36 (0.94) C14 1.5032 (0.0126) 116.72 (0.93) 122.85 (0.85) C2 - C3 C1 C3 - Distance Angles C2 1.3567 (0.0118) C4 1.4183 (0.0121) 121.04 (0.94) C3 - C2 C4 - Distance Angles C5 1.4046 (0.0123) C3 1.4183 (0.0121) 119.33 (0.89) C4 - C5 C5 - Distance Angles C4 1.4046 (0.0124) C6 1.4180 (0.0119) 117.33 (0.96) C5 - C4 C6 - Distance Angles C1 1.3704 (0.0111) C5 1.4180 (0.0119) 121.65 (0.95) C7 1.5205 (0.0127) 123.65 (0.86) 114.63 (0.98) C6 - C1 C5 C7 - Distance Angles O1 1.2490 (0.0104) N1 1.3532 (0.0106) 122.37 (0.92) C6 1.5205 (0.0127) 121.89 (0.89) 115.69 (0.95) C7 - O1 N1 C8 - Distance Angles N1 1.3926 (0.0099) C13 1.3955 (0.0111) 117.23 (0.85) C9 1.4124 (0.0112) 124.67 (0.88) 118.10 (0.83) C8 - N1 C13 C9 - Distance Angles C10 1.3403 (0.0118) C8 1.4124 (0.0112) 118.19 (0.90) C9 - C10 C10 - Distance Angles C9 1.3403 (0.0119) C11 1.3748 (0.0126) 125.67 (0.96) N2 1.4918 (0.0126) 119.09 (1.08) 115.21 (1.07) C10 - C9 C11 C11 - Distance Angles C10 1.3748 (0.0126) C12 1.3829 (0.0120) 114.31 (0.93) C11 - C10 C12 - Distance Angles C13 1.3471 (0.0115) C11 1.3829 (0.0120) 123.90 (0.96) N3 1.4510 (0.0119) 120.22 (1.03) 115.86 (1.00) C12 - C13 C11 C13 - Distance Angles C12 1.3471 (0.0115) C8 1.3955 (0.0111) 119.78 (0.89) C13 - C12 C14 - Distance Angles O6 1.2234 (0.0098) N4 1.3420 (0.0107) 122.76 (1.01) C2 1.5032 (0.0125) 118.45 (0.91) 118.76 (0.92) C14 - O6 N4 C15 - Distance Angles C16 1.3879 (0.0116) N4 1.3877 (0.0098) 125.09 (0.91) C20 1.4045 (0.0115) 119.08 (0.85) 115.80 (0.94) C15 - C16 N4 C16 - Distance Angles C17 1.3531 (0.0114) C15 1.3879 (0.0116) 121.38 (0.90) C16 - C17 C17 - Distance Angles C18 1.3346 (0.0117) C16 1.3531 (0.0114) 123.45 (0.94) N6 1.4703 (0.0115) 116.12 (0.95) 120.33 (0.93) C17 - C18 C16 C18 - Distance Angles C17 1.3346 (0.0117) C19 1.4186 (0.0119) 117.06 (0.90) C18 - C17 C19 - Distance Angles C18 1.4186 (0.0119) C20 1.4233 (0.0117) 121.80 (0.85) N5 1.4669 (0.0120) 118.86 (1.04) 119.34 (1.01) C19 - C18 C20 C20 - Distance Angles C15 1.4045 (0.0115) C19 1.4233 (0.0117) 117.17 (0.87) C20 - C15 N7 - Distance Angles C27 1.3361 (0.0099) C28 1.4235 (0.0105) 124.99 (0.78) N7 - C27 N8 - Distance Angles O12 1.2056 (0.0093) O13 1.2367 (0.0094) 121.36 (0.95) C32 1.4306 (0.0123) 120.07 (0.96) 118.57 (0.99) N8 - O12 O13 N9 - Distance Angles O15 1.2291 (0.0116) O14 1.3032 (0.0106) 123.85 (1.05) C30 1.4286 (0.0129) 122.37 (1.10) 113.75 (1.17) N9 - O15 O14 N10 - Distance Angles C34 1.3771 (0.0095) C35 1.4125 (0.0099) 125.06 (0.73) N10 - C34 N11 - Distance Angles O17 1.2303 (0.0089) O18 1.2436 (0.0091) 121.87 (0.85) C39 1.4592 (0.0110) 119.72 (0.92) 118.38 (0.94) N11 - O17 O18 N12 - Distance Angles O19 1.2065 (0.0090) O20 1.2367 (0.0093) 123.09 (0.94) C37 1.4652 (0.0114) 118.10 (0.91) 118.81 (0.86) N12 - O19 O20 O11 - Distance Angles C27 1.2528 (0.0093) O11 - O12 - Distance Angles N8 1.2056 (0.0093) O12 - O13 - Distance Angles N8 1.2367 (0.0094) O13 - O14 - Distance Angles N9 1.3032 (0.0107) O14 - O15 - Distance Angles N9 1.2291 (0.0116) O15 - O16 - Distance Angles C34 1.1948 (0.0084) O16 - O17 - Distance Angles N11 1.2303 (0.0089) O17 - O18 - Distance Angles N11 1.2436 (0.0091) O18 - O19 - Distance Angles N12 1.2065 (0.0090) O19 - O20 - Distance Angles N12 1.2367 (0.0093) O20 - C21 - Distance Angles C26 1.3918 (0.0104) C22 1.4002 (0.0102) 118.93 (0.75) C21 - C26 C22 - Distance Angles C23 1.3822 (0.0104) C21 1.4002 (0.0102) 119.84 (0.74) C34 1.4793 (0.0106) 115.80 (0.77) 124.22 (0.76) C22 - C23 C21 C23 - Distance Angles C24 1.3747 (0.0105) C22 1.3822 (0.0104) 120.45 (0.78) C23 - C24 C24 - Distance Angles C25 1.3756 (0.0110) C23 1.3747 (0.0105) 120.34 (0.82) C24 - C25 C25 - Distance Angles C24 1.3756 (0.0110) C26 1.3849 (0.0108) 119.93 (0.82) C25 - C24 C26 - Distance Angles C25 1.3849 (0.0108) C21 1.3918 (0.0104) 120.41 (0.80) C27 1.4746 (0.0114) 117.10 (0.82) 122.38 (0.80) C26 - C25 C21 C27 - Distance Angles O11 1.2528 (0.0092) N7 1.3361 (0.0099) 122.55 (0.85) C26 1.4746 (0.0114) 119.52 (0.81) 117.92 (0.83) C27 - O11 N7 C28 - Distance Angles C29 1.3985 (0.0115) C33 1.3998 (0.0114) 121.40 (0.90) N7 1.4235 (0.0104) 117.20 (0.92) 121.24 (0.86) C28 - C29 C33 C29 - Distance Angles C30 1.3858 (0.0120) C28 1.3985 (0.0115) 117.94 (0.91) C29 - C30 C30 - Distance Angles C31 1.3805 (0.0123) C29 1.3858 (0.0120) 122.38 (0.90) N9 1.4286 (0.0129) 121.45 (1.10) 116.16 (1.05) C30 - C31 C29 C31 - Distance Angles C32 1.3512 (0.0134) C30 1.3805 (0.0124) 119.10 (1.01) C31 - C32 C32 - Distance Angles C31 1.3512 (0.0134) N8 1.4306 (0.0122) 120.47 (1.13) C33 1.4262 (0.0127) 121.93 (1.03) 117.59 (0.99) C32 - C31 N8 C33 - Distance Angles C28 1.3998 (0.0115) C32 1.4262 (0.0127) 117.18 (0.93) C33 - C28 C34 - Distance Angles O16 1.1948 (0.0083) N10 1.3771 (0.0095) 122.92 (0.78) C22 1.4793 (0.0106) 120.76 (0.78) 116.27 (0.79) C34 - O16 N10 C35 - Distance Angles C40 1.3851 (0.0107) C36 1.3982 (0.0107) 119.48 (0.82) N10 1.4125 (0.0098) 116.91 (0.84) 123.51 (0.78) C35 - C40 C36 C36 - Distance Angles C37 1.3554 (0.0106) C35 1.3982 (0.0107) 119.27 (0.85) C36 - C37 C37 - Distance Angles C36 1.3554 (0.0106) C38 1.3738 (0.0115) 122.62 (0.95) N12 1.4652 (0.0114) 116.75 (0.91) 120.21 (0.93) C37 - C36 C38 C38 - Distance Angles C37 1.3738 (0.0115) C39 1.3662 (0.0110) 116.75 (0.88) C38 - C37 C39 - Distance Angles C40 1.3699 (0.0107) C38 1.3662 (0.0110) 123.53 (0.84) N11 1.4592 (0.0110) 119.38 (0.90) 117.09 (0.89) C39 - C40 C38 C40 - Distance Angles C39 1.3699 (0.0107) C35 1.3851 (0.0107) 118.20 (0.83) C40 - C39 N13 - Distance Angles C41 1.4799 (0.0092) C49 1.5023 (0.0092) 111.95 (0.61) C45 1.5259 (0.0093) 108.81 (0.58) 108.53 (0.61) C53 1.5370 (0.0090) 108.18 (0.58) 109.04 (0.58) 110.33 (0.59) N13 - C41 C49 C45 C41 - Distance Angles N13 1.4799 (0.0092) C42 1.5102 (0.0107) 116.54 (0.66) C41 - N13 C42 - Distance Angles C41 1.5102 (0.0107) C43 1.5124 (0.0119) 110.89 (0.76) C42 - C41 C43 - Distance Angles C44 1.4128 (0.0126) C42 1.5124 (0.0118) 115.24 (0.93) C43 - C44 C44 - Distance Angles C43 1.4128 (0.0126) C44 - C45 - Distance Angles C46 1.5262 (0.0110) N13 1.5259 (0.0093) 115.20 (0.68) C45 - C46 C46 - Distance Angles C45 1.5262 (0.0110) C47 1.5427 (0.0111) 111.05 (0.72) C46 - C45 C47 - Distance Angles C48 1.5103 (0.0115) C46 1.5427 (0.0111) 110.28 (0.75) C47 - C48 C48 - Distance Angles C47 1.5103 (0.0115) C48 - C49 - Distance Angles C50 1.5020 (0.0106) N13 1.5023 (0.0092) 113.95 (0.68) C49 - C50 C50 - Distance Angles C51 1.4660 (0.0117) C49 1.5020 (0.0106) 111.93 (0.79) C50 - C51 C51 - Distance Angles C50 1.4660 (0.0118) C52 1.4693 (0.0120) 116.59 (0.89) C51 - C50 C52 - Distance Angles C51 1.4693 (0.0120) C52 - C53 - Distance Angles C54 1.4899 (0.0111) N13 1.5370 (0.0090) 116.31 (0.67) C53 - C54 C54 - Distance Angles C53 1.4899 (0.0111) C55 1.4977 (0.0116) 110.47 (0.77) C54 - C53 C55 - Distance Angles C56 1.4867 (0.0132) C54 1.4977 (0.0116) 114.32 (0.92) C55 - C56 C56 - Distance Angles C55 1.4867 (0.0132) C56 - N14 - Distance Angles C69 1.4854 (0.0112) C65 1.4976 (0.0101) 113.07 (0.74) C61 1.5250 (0.0113) 109.46 (0.72) 108.86 (0.71) C57 1.5458 (0.0098) 108.88 (0.67) 106.83 (0.64) 109.67 (0.74) N14 - C69 C65 C61 C57 - Distance Angles C58 1.4427 (0.0108) N14 1.5458 (0.0098) 117.45 (0.73) C57 - C58 C58 - Distance Angles C57 1.4427 (0.0108) C59 1.5120 (0.0106) 111.25 (0.72) C58 - C57 C59 - Distance Angles C58 1.5120 (0.0106) C60 1.5529 (0.0119) 113.85 (0.79) C59 - C58 C60 - Distance Angles C59 1.5529 (0.0119) C60 - C61 - Distance Angles C62 1.5064 (0.0127) N14 1.5250 (0.0112) 115.32 (0.89) C61 - C62 C62 - Distance Angles C61 1.5064 (0.0126) C63 1.5441 (0.0152) 110.31 (1.04) C62 - C61 C63 - Distance Angles C64 1.4449 (0.0161) C62 1.5441 (0.0152) 113.55 (1.08) C63 - C64 C64 - Distance Angles C63 1.4449 (0.0161) C64 - C65 - Distance Angles C66 1.4903 (0.0113) N14 1.4976 (0.0101) 115.55 (0.74) C65 - C66 C66 - Distance Angles C67 1.4949 (0.0121) C65 1.4903 (0.0113) 112.83 (0.78) C66 - C67 C67 - Distance Angles C66 1.4949 (0.0121) C68 1.4978 (0.0124) 115.34 (0.87) C67 - C66 C68 - Distance Angles C67 1.4978 (0.0124) C68 - C69 - Distance Angles C70 1.4886 (0.0125) N14 1.4854 (0.0112) 118.12 (0.81) C69 - C70 C70 - Distance Angles C69 1.4886 (0.0125) C71 1.5122 (0.0130) 108.48 (0.95) C70 - C69 C71 - Distance Angles C70 1.5122 (0.0130) C72 1.5279 (0.0153) 110.25 (1.06) C71 - C70 C72 - Distance Angles C71 1.5279 (0.0154) C72 - Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.88 1.78 2.646(8) 167.1 N1-H1...F1 0.88 1.81 2.684(9) 169.1 N4-H4...F2 0.88 1.72 2.591(8) 167.3 N7-H7...F2 0.88 1.75 2.609(8) 163.4 N10-H10...F1 Hydrogen bonds with H..A < r(A) + 2.000 Angstroms and 110 deg. D-H d(D-H) d(H..A)