+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - DOS/WIN95/NT VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + S92 started at 10:48:18 on 15-Nov-2002 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 02sot130 in P-1 CELL 0.71073 11.9582 23.1506 23.5489 79.225 82.965 75.447 ZERR 2.00 0.0002 0.0003 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H N O CL UNIT 232 360 32 16 16 V = 6179.28 F(000) = 2376.0 Mu = 0.24 mm-1 Cell Wt = 4420.72 Rho = 1.188 MERG 2 OMIT -3.00 55.00 OMIT 1 20 1 OMIT 0 14 1 OMIT 0 15 0 OMIT 0 15 3 OMIT -3 17 2 EXTI 0.00000 ISOR C115 C116 FMAP 2 SIZE 0.6 0.4 0.18 PLAN 10 ACTA BOND $H WGHT 0.10850 0.49310 L.S. 4 TEMP -153.00 FVAR 0.17939 0.03089 0.35481 H6N 2 -0.002825 -0.169792 0.880091 11.00000 0.03761 H7N 2 0.493814 0.329715 0.881005 11.00000 0.02416 H1N 2 0.758164 -0.080490 0.619551 11.00000 0.03034 H12N 2 1.251400 0.424440 0.620722 11.00000 0.03066 H3N 2 0.527205 -0.081041 0.718368 11.00000 0.04120 H4N 2 0.217651 -0.170296 0.778707 11.00000 0.03012 H10N 2 1.025866 0.429440 0.720114 11.00000 0.04910 H9N 2 0.731648 0.330799 0.793461 11.00000 0.04978 MOLE 1 C1 1 0.907558 -0.106250 0.580397 11.00000 0.02001 0.01754 = 0.02143 -0.00144 0.00114 0.00382 C2 1 0.897413 -0.165354 0.580846 11.00000 0.02547 0.01822 = 0.03665 -0.00171 -0.00044 0.00176 AFIX 43 H2 2 0.828893 -0.177388 0.597894 11.00000 -1.20000 AFIX 0 C3 1 0.986832 -0.206097 0.556557 11.00000 0.03976 0.01982 = 0.04270 -0.00539 -0.00166 0.00564 AFIX 43 H3 2 0.979538 -0.246058 0.556729 11.00000 -1.20000 AFIX 0 C4 1 1.087297 -0.188849 0.531901 11.00000 0.03847 0.02670 = 0.03598 -0.00037 0.00746 0.01644 AFIX 43 H4 2 1.148517 -0.216717 0.514772 11.00000 -1.20000 AFIX 0 C5 1 1.097723 -0.130935 0.532418 11.00000 0.02564 0.02964 = 0.03620 0.00717 0.01174 0.00672 AFIX 43 H5 2 1.167185 -0.119427 0.516178 11.00000 -1.20000 AFIX 0 C6 1 1.008108 -0.089060 0.556353 11.00000 0.02098 0.02083 = 0.02793 0.00062 0.00584 0.00064 AFIX 43 H6 2 1.015932 -0.049191 0.556171 11.00000 -1.20000 AFIX 0 C7 1 0.782183 -0.004999 0.594061 11.00000 0.01932 0.01724 = 0.01336 -0.00320 -0.00026 -0.00408 C8 1 0.663985 0.020120 0.617767 11.00000 0.01812 0.01871 = 0.01625 -0.00497 -0.00068 -0.00394 C9 1 0.597537 0.079508 0.607793 11.00000 0.01721 0.01977 = 0.01861 -0.00543 0.00036 -0.00629 C10 1 0.493030 0.079672 0.641037 11.00000 0.01725 0.01637 = 0.02107 -0.00902 -0.00151 0.00045 C11 1 0.499150 0.020426 0.669231 11.00000 0.01602 0.02116 = 0.01702 -0.00712 0.00281 -0.00537 C12 1 0.415391 -0.006843 0.709692 11.00000 0.02140 0.02528 = 0.02298 -0.00815 0.00106 -0.00941 C13 1 0.391336 -0.105521 0.765219 11.00000 0.03317 0.03164 = 0.03733 -0.00138 0.01535 -0.01375 AFIX 23 H13A 2 0.319162 -0.080924 0.782063 11.00000 -1.20000 H13B 2 0.436989 -0.129605 0.797591 11.00000 -1.20000 AFIX 0 C14 1 0.360622 -0.148154 0.730801 11.00000 0.03494 0.02864 = 0.03802 -0.00417 0.01325 -0.01017 AFIX 23 H14A 2 0.316278 -0.124122 0.697961 11.00000 -1.20000 H14B 2 0.432777 -0.173402 0.714649 11.00000 -1.20000 AFIX 0 C15 1 0.333504 -0.245785 0.787133 11.00000 0.02039 0.02543 = 0.01946 -0.00676 0.00114 -0.00810 C16 1 0.248428 -0.272082 0.826868 11.00000 0.01749 0.01950 = 0.01754 -0.00721 0.00044 -0.00181 C17 1 0.251903 -0.331942 0.854058 11.00000 0.01548 0.02059 = 0.02158 -0.01026 0.00028 -0.00357 C18 1 0.147212 -0.331182 0.886890 11.00000 0.01933 0.01678 = 0.01907 -0.00639 0.00078 -0.00330 C19 1 0.082109 -0.271264 0.878135 11.00000 0.01742 0.01817 = 0.01575 -0.00550 -0.00019 -0.00506 C20 1 -0.035894 -0.245867 0.901227 11.00000 0.01836 0.01847 = 0.01431 -0.00477 0.00097 -0.00529 C21 1 -0.159489 -0.143934 0.915067 11.00000 0.02404 0.01798 = 0.02315 -0.00016 0.00410 0.00324 C22 1 -0.262028 -0.159561 0.937260 11.00000 0.02494 0.01900 = 0.03345 0.00138 0.00811 0.00285 AFIX 43 H22 2 -0.270598 -0.199339 0.937666 11.00000 -1.20000 AFIX 0 C23 1 -0.352718 -0.116856 0.959018 11.00000 0.02982 0.03094 = 0.04077 0.00562 0.01177 0.00783 AFIX 43 H23 2 -0.423449 -0.127570 0.974153 11.00000 -1.20000 AFIX 0 C24 1 -0.341028 -0.059166 0.958846 11.00000 0.04204 0.02913 = 0.04691 -0.00157 0.01878 0.01456 AFIX 43 H24 2 -0.403368 -0.030459 0.974173 11.00000 -1.20000 AFIX 0 C25 1 -0.239610 -0.042949 0.936605 11.00000 0.05136 0.01968 = 0.05532 -0.00821 0.01438 0.00357 AFIX 43 H25 2 -0.232238 -0.002972 0.936274 11.00000 -1.20000 AFIX 0 C26 1 -0.147492 -0.085000 0.914523 11.00000 0.03509 0.01851 = 0.04938 -0.00287 0.00779 -0.00054 AFIX 43 H26 2 -0.077170 -0.073911 0.899229 11.00000 -1.20000 AFIX 0 N1 3 0.811096 -0.066850 0.604215 11.00000 0.01836 0.01535 = 0.02740 -0.00168 0.00872 -0.00337 N2 3 0.603658 -0.015955 0.654469 11.00000 0.01779 0.01933 = 0.01758 -0.00373 0.00223 -0.00489 N3 3 0.456981 -0.065983 0.729697 11.00000 0.02631 0.02414 = 0.05233 -0.00149 0.01712 -0.00524 N4 3 0.293153 -0.186639 0.766246 11.00000 0.02624 0.02580 = 0.04076 -0.00225 0.01184 -0.00736 N5 3 0.144062 -0.235433 0.842276 11.00000 0.01775 0.01861 = 0.01780 -0.00512 -0.00012 -0.00362 N6 3 -0.061486 -0.184042 0.893210 11.00000 0.02119 0.01456 = 0.02958 -0.00236 0.00831 -0.00009 O1 4 0.847638 0.026318 0.568488 11.00000 0.01914 0.01828 = 0.02436 -0.00376 0.00277 -0.00561 O2 4 0.316643 0.021292 0.724577 11.00000 0.01713 0.03357 = 0.02306 -0.00765 0.00302 -0.00512 O3 4 0.432297 -0.274490 0.772959 11.00000 0.01690 0.03639 = 0.02364 -0.00883 0.00391 -0.00478 O4 4 -0.104311 -0.276590 0.924750 11.00000 0.02086 0.01839 = 0.02676 -0.00462 0.00298 -0.00431 CL1 5 0.630049 0.139455 0.559024 11.00000 0.02296 0.01670 = 0.02431 -0.00135 0.00269 -0.00160 CL2 5 0.381449 0.143199 0.645047 11.00000 0.01784 0.02172 = 0.03599 -0.00667 0.00328 0.00123 CL3 5 0.360493 -0.396245 0.847990 11.00000 0.01683 0.02079 = 0.03576 -0.00895 0.00112 0.00057 CL4 5 0.111741 -0.391884 0.933492 11.00000 0.02053 0.01626 = 0.03154 -0.00036 0.00261 -0.00184 MOLE 2 C27 1 0.340798 0.353156 0.916986 11.00000 0.02362 0.01689 = 0.01836 -0.00314 -0.00202 0.00134 C28 1 0.339147 0.414870 0.906545 11.00000 0.03554 0.02082 = 0.03057 -0.00086 -0.00095 -0.00024 AFIX 43 H28 2 0.404853 0.428536 0.887621 11.00000 -1.20000 AFIX 0 C29 1 0.240528 0.456006 0.924103 11.00000 0.04661 0.01843 = 0.03767 -0.00026 0.00365 0.00765 AFIX 43 H29 2 0.238956 0.497955 0.917269 11.00000 -1.20000 AFIX 0 C30 1 0.144970 0.436235 0.951390 11.00000 0.04002 0.02811 = 0.02985 -0.00338 0.00119 0.01637 AFIX 43 H30 2 0.077567 0.464581 0.963011 11.00000 -1.20000 AFIX 0 C31 1 0.147169 0.375437 0.961807 11.00000 0.02450 0.03792 = 0.02122 -0.00188 0.00341 0.00581 AFIX 43 H31 2 0.081172 0.362079 0.980764 11.00000 -1.20000 AFIX 0 C32 1 0.245053 0.333351 0.944857 11.00000 0.02595 0.02378 = 0.02066 -0.00312 0.00169 -0.00056 AFIX 43 H32 2 0.246205 0.291442 0.952327 11.00000 -1.20000 AFIX 0 C33 1 0.480167 0.252862 0.912845 11.00000 0.02040 0.01638 = 0.01588 -0.00499 -0.00105 -0.00383 C34 1 0.599991 0.229809 0.890744 11.00000 0.02015 0.01732 = 0.01600 -0.00521 -0.00061 -0.00607 C35 1 0.669174 0.171047 0.901886 11.00000 0.01894 0.01829 = 0.01899 -0.00548 -0.00218 -0.00335 C36 1 0.773019 0.171675 0.868333 11.00000 0.01467 0.02224 = 0.02135 -0.00908 0.00239 -0.00183 C37 1 0.763998 0.231097 0.838814 11.00000 0.01875 0.01910 = 0.02205 -0.00529 0.00090 -0.00343 C38 1 0.846519 0.258828 0.798414 11.00000 0.02303 0.02956 = 0.02544 -0.00719 0.00083 -0.01076 C39 1 0.867540 0.358330 0.742658 11.00000 0.04432 0.03798 = 0.04764 -0.00609 0.02063 -0.01947 AFIX 23 H39A 2 0.821652 0.379121 0.709335 11.00000 -1.20000 H39B 2 0.941873 0.334166 0.727345 11.00000 -1.20000 AFIX 0 C40 1 0.891839 0.405273 0.773591 11.00000 0.04040 0.03673 = 0.04307 -0.00004 0.01652 -0.01449 AFIX 23 H40A 2 0.817551 0.430134 0.788143 11.00000 -1.20000 H40B 2 0.936491 0.384592 0.807365 11.00000 -1.20000 AFIX 0 C41 1 0.911549 0.501539 0.710902 11.00000 0.01919 0.03092 = 0.02706 -0.00718 0.00495 -0.01047 C42 1 0.993063 0.526344 0.667082 11.00000 0.01604 0.02482 = 0.02124 -0.00741 0.00115 -0.00595 C43 1 0.984801 0.584024 0.634230 11.00000 0.01816 0.01932 = 0.02411 -0.00967 0.00130 -0.00289 C44 1 1.088860 0.582182 0.599511 11.00000 0.02132 0.01657 = 0.02061 -0.00711 0.00232 -0.00551 C45 1 1.156462 0.523740 0.613971 11.00000 0.01947 0.01993 = 0.01639 -0.00541 0.00103 -0.00465 C46 1 1.276041 0.498446 0.592413 11.00000 0.02105 0.01560 = 0.01748 -0.00612 0.00135 -0.00305 C47 1 1.407561 0.396383 0.586659 11.00000 0.02188 0.01781 = 0.02289 -0.00120 0.00581 0.00237 C48 1 1.507597 0.413933 0.562082 11.00000 0.02998 0.02140 = 0.03115 0.00054 0.00503 0.00316 AFIX 43 H48 2 1.511722 0.454975 0.557958 11.00000 -1.20000 AFIX 0 C49 1 1.601972 0.370907 0.543494 11.00000 0.02654 0.03233 = 0.03388 0.00500 0.00846 0.00288 AFIX 43 H49 2 1.670936 0.382682 0.526795 11.00000 -1.20000 AFIX 0 C50 1 1.596327 0.310973 0.549112 11.00000 0.04042 0.02648 = 0.03531 0.00091 0.01066 0.01245 AFIX 43 H50 2 1.660816 0.281960 0.535851 11.00000 -1.20000 AFIX 0 C51 1 1.497152 0.293662 0.573925 11.00000 0.04002 0.01914 = 0.04670 -0.00231 0.01038 0.00615 AFIX 43 H51 2 1.493605 0.252530 0.578086 11.00000 -1.20000 AFIX 0 C52 1 1.402278 0.335822 0.592918 11.00000 0.02895 0.02027 = 0.04365 -0.00152 0.00717 0.00042 AFIX 43 H52 2 1.333987 0.323631 0.610106 11.00000 -1.20000 AFIX 0 N7 3 0.444400 0.314490 0.898414 11.00000 0.01955 0.01422 = 0.02333 -0.00090 0.00614 -0.00190 N8 3 0.657481 0.266246 0.853267 11.00000 0.01985 0.01938 = 0.01962 -0.00395 0.00084 -0.00508 N9 3 0.805261 0.318434 0.780371 11.00000 0.03683 0.02951 = 0.06039 0.00061 0.02475 -0.00979 N10 3 0.956198 0.444006 0.735613 11.00000 0.03062 0.02999 = 0.05302 0.00003 0.01837 -0.00870 N11 3 1.097823 0.489621 0.654021 11.00000 0.01884 0.02011 = 0.02095 -0.00583 0.00322 -0.00514 N12 3 1.306327 0.436769 0.605713 11.00000 0.02116 0.01769 = 0.03254 -0.00177 0.01060 -0.00179 O5 4 0.417816 0.220503 0.940176 11.00000 0.02096 0.01661 = 0.02423 -0.00315 0.00346 -0.00492 O6 4 0.944215 0.230742 0.781538 11.00000 0.01918 0.04288 = 0.02263 -0.00845 0.00487 -0.00879 O7 4 0.812348 0.530028 0.725389 11.00000 0.01945 0.04461 = 0.02936 -0.00688 0.00611 -0.00818 O8 4 1.341498 0.529324 0.565832 11.00000 0.02125 0.01842 = 0.03060 -0.00447 0.00706 -0.00504 CL5 5 0.639704 0.111155 0.951797 11.00000 0.02681 0.01591 = 0.02430 -0.00129 0.00321 -0.00059 CL6 5 0.886015 0.108930 0.864408 11.00000 0.01887 0.02810 = 0.04242 -0.00532 0.00447 0.00443 CL7 5 0.873350 0.647905 0.635326 11.00000 0.02038 0.02529 = 0.04812 -0.00737 0.00577 0.00374 CL8 5 1.117931 0.638946 0.545647 11.00000 0.02894 0.01670 = 0.02654 -0.00114 0.00466 -0.00105 MOLE 3 C69 1 0.061145 0.086428 0.598214 11.00000 0.02493 0.03133 = 0.02046 -0.01195 -0.00255 -0.00708 AFIX 23 H69A 2 0.012597 0.061619 0.587902 11.00000 -1.20000 H69B 2 0.061112 0.120965 0.566273 11.00000 -1.20000 AFIX 0 C70 1 0.184052 0.048481 0.602200 11.00000 0.02646 0.04196 = 0.02482 -0.01598 -0.00348 -0.00238 AFIX 23 H70A 2 0.184228 0.011442 0.631117 11.00000 -1.20000 H70B 2 0.232350 0.071621 0.615453 11.00000 -1.20000 AFIX 0 C71 1 0.235631 0.030979 0.543856 11.00000 0.02768 0.04622 = 0.02183 -0.01401 -0.00129 -0.00626 AFIX 23 H71A 2 0.183282 0.011097 0.529196 11.00000 -1.20000 H71B 2 0.240800 0.068074 0.515897 11.00000 -1.20000 AFIX 0 C72 1 0.354535 -0.011091 0.546982 11.00000 0.03285 0.08471 = 0.03763 -0.03210 0.00144 0.00650 AFIX 137 H72A 2 0.408054 0.009306 0.559072 11.00000 -1.50000 H72B 2 0.382429 -0.022311 0.508732 11.00000 -1.50000 H72C 2 0.350318 -0.047582 0.575171 11.00000 -1.50000 AFIX 0 C73 1 0.060956 0.159558 0.664335 11.00000 0.02126 0.03808 = 0.03388 -0.01866 -0.00299 -0.00885 AFIX 23 H73A 2 0.028434 0.171384 0.702341 11.00000 -1.20000 H73B 2 0.144951 0.141865 0.667084 11.00000 -1.20000 AFIX 0 C74 1 0.045902 0.215957 0.619063 11.00000 0.05739 0.04970 = 0.04785 -0.01163 -0.01347 -0.02501 AFIX 23 H74A 2 -0.037773 0.233804 0.615290 11.00000 -1.20000 H74B 2 0.081490 0.205126 0.581102 11.00000 -1.20000 AFIX 0 C75 1 0.101445 0.262236 0.634952 11.00000 0.03068 0.03488 = 0.08064 -0.02336 -0.01178 -0.00538 AFIX 23 H75A 2 0.184169 0.244031 0.641121 11.00000 -1.20000 H75B 2 0.062154 0.275820 0.671297 11.00000 -1.20000 AFIX 0 PART 1 C76 1 0.089125 0.323225 0.578887 31.00000 0.11039 0.04585 = 0.11132 0.00468 -0.04451 -0.04380 AFIX 137 H76A 2 0.008382 0.337050 0.569031 31.00000 -1.50000 H76B 2 0.138849 0.310905 0.544863 31.00000 -1.50000 H76C 2 0.113180 0.356204 0.591070 31.00000 -1.50000 AFIX 0 PART 2 C76' 1 0.070567 0.321641 0.600473 -31.00000 0.04710 0.04033 = 0.05685 -0.00373 -0.00876 -0.01664 AFIX 137 H76D 2 0.096549 0.319125 0.559703 -31.00000 -1.50000 H76E 2 0.107950 0.349108 0.614055 -31.00000 -1.50000 H76F 2 -0.013741 0.336982 0.604273 -31.00000 -1.50000 AFIX 0 PART 0 C77 1 0.022384 0.060795 0.705851 11.00000 0.02223 0.04262 = 0.01927 -0.00843 -0.00296 -0.00464 AFIX 23 H77A 2 0.106443 0.045984 0.710554 11.00000 -1.20000 H77B 2 -0.014315 0.077872 0.740998 11.00000 -1.20000 AFIX 0 C78 1 -0.026772 0.007736 0.701940 11.00000 0.02413 0.04106 = 0.02389 -0.00385 -0.00428 -0.00603 AFIX 23 H78A 2 -0.001231 -0.005115 0.663694 11.00000 -1.20000 H78B 2 -0.112458 0.020485 0.704856 11.00000 -1.20000 AFIX 0 C79 1 0.011715 -0.045842 0.749826 11.00000 0.03519 0.04778 = 0.02822 0.00035 -0.00929 -0.00680 AFIX 23 H79A 2 0.097401 -0.058578 0.747094 11.00000 -1.20000 H79B 2 -0.014339 -0.033201 0.788124 11.00000 -1.20000 AFIX 0 C80 1 -0.037838 -0.098920 0.745036 11.00000 0.05475 0.04094 = 0.03421 0.00409 -0.01039 -0.01003 AFIX 137 H80A 2 -0.122684 -0.086712 0.748812 11.00000 -1.50000 H80B 2 -0.011091 -0.132618 0.775957 11.00000 -1.50000 H80C 2 -0.011704 -0.111669 0.707247 11.00000 -1.50000 AFIX 0 C81 1 -0.123520 0.136245 0.645680 11.00000 0.01944 0.03075 = 0.03174 -0.01272 -0.00783 -0.00128 AFIX 23 H81A 2 -0.131744 0.166172 0.609530 11.00000 -1.20000 H81B 2 -0.157085 0.102763 0.640527 11.00000 -1.20000 AFIX 0 C82 1 -0.194133 0.166267 0.695054 11.00000 0.02370 0.05085 = 0.03479 -0.02326 -0.00275 -0.00457 AFIX 23 H82A 2 -0.188806 0.136642 0.731435 11.00000 -1.20000 H82B 2 -0.162269 0.200183 0.700631 11.00000 -1.20000 AFIX 0 C83 1 -0.319715 0.189745 0.681736 11.00000 0.02822 0.04731 = 0.04153 -0.01884 -0.00742 -0.00029 AFIX 23 H83A 2 -0.322952 0.215571 0.643107 11.00000 -1.20000 H83B 2 -0.352206 0.154943 0.679578 11.00000 -1.20000 AFIX 0 C84 1 -0.395023 0.225669 0.725378 11.00000 0.03137 0.07182 = 0.05250 -0.03038 -0.00996 0.00879 AFIX 137 H84A 2 -0.390198 0.201131 0.764103 11.00000 -1.50000 H84B 2 -0.475552 0.236828 0.715164 11.00000 -1.50000 H84C 2 -0.368247 0.262386 0.725218 11.00000 -1.50000 AFIX 0 N14 3 0.005131 0.111127 0.653552 11.00000 0.02103 0.03097 = 0.02338 -0.01065 -0.00390 -0.00377 MOLE 4 C53 1 0.201801 0.093907 0.840517 11.00000 0.02173 0.06013 = 0.03612 -0.03047 -0.00130 -0.00845 AFIX 23 H53A 2 0.117897 0.111908 0.837796 11.00000 -1.20000 H53B 2 0.234237 0.082617 0.802303 11.00000 -1.20000 AFIX 0 C54 1 0.215979 0.037206 0.884792 11.00000 0.04804 0.06194 = 0.04557 -0.02413 -0.00793 -0.02096 AFIX 23 H54A 2 0.180937 0.047475 0.923021 11.00000 -1.20000 H54B 2 0.299529 0.018758 0.888314 11.00000 -1.20000 AFIX 0 C55 1 0.158678 -0.008034 0.867895 11.00000 0.02564 0.04709 = 0.07111 -0.03102 -0.00976 -0.00122 AFIX 23 H55A 2 0.073790 0.008629 0.869322 11.00000 -1.20000 H55B 2 0.186047 -0.013758 0.827466 11.00000 -1.20000 AFIX 0 C56 1 0.183954 -0.068316 0.906727 11.00000 0.05691 0.06306 = 0.09545 -0.02846 -0.01868 -0.01520 AFIX 137 H56A 2 0.267928 -0.083206 0.908609 11.00000 -1.50000 H56B 2 0.153274 -0.097132 0.891199 11.00000 -1.50000 H56C 2 0.147159 -0.063962 0.945723 11.00000 -1.50000 AFIX 0 C57 1 0.385826 0.115664 0.861538 11.00000 0.01805 0.04972 = 0.03146 -0.02072 -0.00435 -0.00326 AFIX 23 H57A 2 0.391745 0.085748 0.897719 11.00000 -1.20000 H57B 2 0.420103 0.148674 0.867291 11.00000 -1.20000 AFIX 0 C58 1 0.458179 0.084953 0.812304 11.00000 0.02111 0.05327 = 0.03899 -0.02869 -0.00421 -0.00155 AFIX 23 H58A 2 0.427614 0.050496 0.807026 11.00000 -1.20000 H58B 2 0.453371 0.114089 0.775598 11.00000 -1.20000 AFIX 0 C59 1 0.583454 0.062609 0.827196 11.00000 0.02533 0.05588 = 0.03597 -0.02049 -0.00557 -0.00379 AFIX 23 H59A 2 0.586171 0.037269 0.866069 11.00000 -1.20000 H59B 2 0.615093 0.097808 0.828940 11.00000 -1.20000 AFIX 0 C60 1 0.659245 0.026025 0.783496 11.00000 0.02420 0.06724 = 0.04498 -0.02743 0.00053 -0.00010 AFIX 137 H60A 2 0.631498 -0.010358 0.783451 11.00000 -1.50000 H60B 2 0.739537 0.014290 0.794104 11.00000 -1.50000 H60C 2 0.655575 0.050552 0.744750 11.00000 -1.50000 AFIX 0 C61 1 0.242443 0.192195 0.799860 11.00000 0.02883 0.05777 = 0.01850 -0.01488 -0.00304 0.00383 AFIX 23 H61A 2 0.279758 0.174959 0.764884 11.00000 -1.20000 H61B 2 0.158565 0.207050 0.794685 11.00000 -1.20000 AFIX 0 C62 1 0.291199 0.245432 0.803541 11.00000 0.04838 0.05761 = 0.02204 -0.01054 -0.00097 -0.01003 AFIX 23 H62A 2 0.376925 0.233124 0.800187 11.00000 -1.20000 H62B 2 0.265960 0.258469 0.841729 11.00000 -1.20000 AFIX 0 C63 1 0.250023 0.298770 0.754882 11.00000 0.08352 0.07789 = 0.02447 -0.00218 -0.00876 -0.02122 AFIX 23 H63A 2 0.279804 0.286265 0.716842 11.00000 -1.20000 H63B 2 0.164300 0.308793 0.756599 11.00000 -1.20000 AFIX 0 C64 1 0.289313 0.353459 0.759352 11.00000 0.09790 0.08149 = 0.04865 0.00573 -0.02108 -0.00943 AFIX 137 H64A 2 0.256394 0.367457 0.795960 11.00000 -1.50000 H64B 2 0.263425 0.385397 0.726829 11.00000 -1.50000 H64C 2 0.374106 0.343693 0.758222 11.00000 -1.50000 AFIX 0 C65 1 0.200922 0.166591 0.907399 11.00000 0.02597 0.04238 = 0.02036 -0.01710 -0.00183 -0.00361 AFIX 23 H65A 2 0.197261 0.132094 0.938972 11.00000 -1.20000 H65B 2 0.250413 0.190182 0.918959 11.00000 -1.20000 AFIX 0 C66 1 0.078806 0.206742 0.901191 11.00000 0.02791 0.05328 = 0.02482 -0.02201 -0.00192 -0.00041 AFIX 23 H66A 2 0.082447 0.244613 0.874132 11.00000 -1.20000 H66B 2 0.030660 0.185566 0.885102 11.00000 -1.20000 AFIX 0 C67 1 0.024325 0.221529 0.960447 11.00000 0.03070 0.04655 = 0.02650 -0.01742 -0.00102 -0.00279 AFIX 23 H67A 2 0.011702 0.184038 0.985673 11.00000 -1.20000 H67B 2 0.078483 0.237154 0.978737 11.00000 -1.20000 AFIX 0 C68 1 -0.090942 0.268333 0.955893 11.00000 0.03359 0.08098 = 0.03553 -0.03316 -0.00214 0.01006 AFIX 137 H68A 2 -0.079175 0.305155 0.930137 11.00000 -1.50000 H68B 2 -0.121256 0.277935 0.994469 11.00000 -1.50000 H68C 2 -0.146436 0.251972 0.940148 11.00000 -1.50000 AFIX 0 N13 3 0.258162 0.141832 0.852094 11.00000 0.02055 0.04728 = 0.02620 -0.02031 -0.00161 -0.00357 MOLE 5 C101 1 0.448523 0.321596 0.357317 11.00000 0.02479 0.05380 = 0.03451 -0.02394 -0.00272 -0.00771 AFIX 23 H10A 2 0.483880 0.304070 0.322219 11.00000 -1.20000 H10B 2 0.365100 0.338585 0.352057 11.00000 -1.20000 AFIX 0 C102 1 0.459453 0.270656 0.408953 11.00000 0.05893 0.06604 = 0.04739 -0.01811 -0.00736 -0.03152 AFIX 23 H10C 2 0.542505 0.252099 0.413955 11.00000 -1.20000 H10D 2 0.424681 0.287418 0.444519 11.00000 -1.20000 AFIX 0 C103 1 0.399899 0.222640 0.401105 11.00000 0.03665 0.05243 = 0.06239 -0.01814 -0.00979 -0.01225 AFIX 23 H10E 2 0.434702 0.206422 0.365273 11.00000 -1.20000 H10F 2 0.317124 0.241663 0.395785 11.00000 -1.20000 AFIX 0 C104 1 0.407803 0.170717 0.451095 11.00000 0.08890 0.07250 = 0.10841 0.01201 -0.05264 -0.04204 AFIX 137 H10G 2 0.489397 0.152514 0.457761 11.00000 -1.50000 H10H 2 0.371992 0.140245 0.441855 11.00000 -1.50000 H10I 2 0.367150 0.185697 0.486107 11.00000 -1.50000 AFIX 0 C105 1 0.631115 0.350403 0.370856 11.00000 0.02317 0.02912 = 0.02743 -0.00906 -0.00564 -0.00465 AFIX 23 H10J 2 0.638609 0.323938 0.409093 11.00000 -1.20000 H10K 2 0.662829 0.385599 0.372515 11.00000 -1.20000 AFIX 0 C106 1 0.704587 0.315547 0.324995 11.00000 0.02534 0.03327 = 0.03316 -0.01375 -0.00612 -0.00319 AFIX 23 H10L 2 0.680703 0.277350 0.326176 11.00000 -1.20000 H10M 2 0.692748 0.339911 0.285984 11.00000 -1.20000 AFIX 0 C107 1 0.831939 0.301680 0.336435 11.00000 0.02630 0.03831 = 0.03595 -0.01491 -0.00678 -0.00161 AFIX 23 H10N 2 0.855756 0.340216 0.333257 11.00000 -1.20000 H10O 2 0.841718 0.279955 0.376579 11.00000 -1.20000 AFIX 0 C108 1 0.910616 0.263722 0.294753 11.00000 0.02835 0.06638 = 0.05028 -0.02886 -0.00318 0.00145 AFIX 137 H10P 2 0.889151 0.224935 0.298544 11.00000 -1.50000 H10Q 2 0.991272 0.256501 0.303858 11.00000 -1.50000 H10R 2 0.902248 0.285211 0.254932 11.00000 -1.50000 AFIX 0 C109 1 0.444647 0.405607 0.411484 11.00000 0.02885 0.03930 = 0.02198 -0.01662 -0.00071 -0.00152 AFIX 23 H10S 2 0.442630 0.375057 0.446920 11.00000 -1.20000 H10T 2 0.492921 0.432415 0.418047 11.00000 -1.20000 AFIX 0 C110 1 0.322230 0.443168 0.403019 11.00000 0.03089 0.07711 = 0.04447 -0.03900 -0.00811 0.01136 AFIX 23 H11A 2 0.324506 0.477603 0.371206 11.00000 -1.20000 H11B 2 0.275482 0.418053 0.391666 11.00000 -1.20000 AFIX 0 C111 1 0.265545 0.466862 0.457523 11.00000 0.03363 0.05981 = 0.03901 -0.03020 -0.00168 -0.00166 AFIX 23 H11C 2 0.257644 0.432091 0.488096 11.00000 -1.20000 H11D 2 0.317162 0.488153 0.470828 11.00000 -1.20000 AFIX 0 C112 1 0.148119 0.509279 0.450886 11.00000 0.04240 0.10320 = 0.06180 -0.05599 -0.00758 0.01755 AFIX 137 H11E 2 0.153832 0.542652 0.419073 11.00000 -1.50000 H11F 2 0.120413 0.525459 0.486984 11.00000 -1.50000 H11G 2 0.093628 0.487353 0.442277 11.00000 -1.50000 AFIX 0 C113 1 0.486134 0.416131 0.303443 11.00000 0.04320 0.05230 = 0.01741 -0.00895 -0.00678 0.01966 AFIX 23 H11H 2 0.520128 0.393269 0.271419 11.00000 -1.20000 H11I 2 0.401998 0.431106 0.299031 11.00000 -1.20000 AFIX 0 C114 1 0.538782 0.469313 0.297449 11.00000 0.11194 0.03282 = 0.02827 0.00197 -0.00232 0.00263 AFIX 23 H11J 2 0.624142 0.455974 0.291373 11.00000 -1.20000 H11K 2 0.520006 0.487120 0.333532 11.00000 -1.20000 AFIX 0 C115 1 0.492705 0.516851 0.246375 11.00000 0.28700 0.04508 = 0.03186 0.00583 -0.03165 0.02227 AFIX 23 H11L 2 0.544217 0.505979 0.211840 11.00000 -1.20000 H11M 2 0.416097 0.510634 0.240788 11.00000 -1.20000 AFIX 0 C116 1 0.480137 0.569845 0.243904 11.00000 0.39141 0.06639 = 0.05859 0.00006 -0.02847 0.09294 AFIX 137 H11L 2 0.447882 0.581242 0.281634 11.00000 -1.50000 H11M 2 0.426930 0.591511 0.214285 11.00000 -1.50000 H11N 2 0.555239 0.580457 0.233756 11.00000 -1.50000 AFIX 0 N16 3 0.502992 0.372974 0.360838 11.00000 0.02470 0.03699 = 0.02125 -0.01272 -0.00427 0.00209 MOLE 6 C85 1 0.141623 0.403489 0.117513 11.00000 0.02659 0.02473 = 0.03488 -0.00473 -0.01369 -0.00530 AFIX 23 H85A 2 0.112879 0.367286 0.116066 11.00000 -1.20000 H85B 2 0.140314 0.427442 0.077993 11.00000 -1.20000 AFIX 0 C86 1 0.056709 0.441208 0.157746 11.00000 0.02692 0.02869 = 0.04452 -0.00967 -0.00899 -0.00397 AFIX 23 H86A 2 0.100245 0.462966 0.176108 11.00000 -1.20000 H86B 2 0.000285 0.472031 0.133930 11.00000 -1.20000 AFIX 0 C87 1 -0.009392 0.407075 0.204732 11.00000 0.04727 0.05029 = 0.02818 -0.00813 -0.00289 -0.01605 AFIX 23 H87A 2 0.037075 0.391850 0.238758 11.00000 -1.20000 H87B 2 -0.022744 0.371777 0.190776 11.00000 -1.20000 AFIX 0 C88 1 -0.128017 0.447860 0.223247 11.00000 0.03681 0.08489 = 0.03705 -0.01009 -0.00278 -0.02067 AFIX 137 H88A 2 -0.115420 0.484576 0.233848 11.00000 -1.50000 H88B 2 -0.165556 0.425738 0.256631 11.00000 -1.50000 H88C 2 -0.177756 0.458943 0.190917 11.00000 -1.50000 AFIX 0 C89 1 0.318802 0.435717 0.135059 11.00000 0.02243 0.02895 = 0.03122 -0.00752 -0.00822 -0.00684 AFIX 23 H89A 2 0.402465 0.420080 0.140461 11.00000 -1.20000 H89B 2 0.282198 0.453834 0.169674 11.00000 -1.20000 AFIX 0 C90 1 0.305520 0.485703 0.082210 11.00000 0.04020 0.03194 = 0.03560 -0.00266 -0.01330 -0.00845 AFIX 23 H90A 2 0.333839 0.467812 0.046580 11.00000 -1.20000 H90B 2 0.222572 0.506128 0.079491 11.00000 -1.20000 AFIX 0 C91 1 0.373491 0.531542 0.086736 11.00000 0.04299 0.03465 = 0.04699 -0.00058 -0.01175 -0.01603 AFIX 23 H91A 2 0.456079 0.510599 0.089949 11.00000 -1.20000 H91B 2 0.344949 0.548932 0.122618 11.00000 -1.20000 AFIX 0 C92 1 0.364255 0.582720 0.035174 11.00000 0.08239 0.04190 = 0.08160 0.01943 -0.03959 -0.03352 AFIX 137 H92A 2 0.394959 0.566020 -0.000398 11.00000 -1.50000 H92B 2 0.409056 0.611037 0.040780 11.00000 -1.50000 H92C 2 0.282807 0.604034 0.031961 11.00000 -1.50000 AFIX 0 C93 1 0.331141 0.347005 0.085059 11.00000 0.03206 0.02622 = 0.02334 -0.00932 -0.00738 -0.00488 AFIX 23 H93A 2 0.289114 0.316117 0.081821 11.00000 -1.20000 H93B 2 0.327940 0.375199 0.047766 11.00000 -1.20000 AFIX 0 C94 1 0.457082 0.315573 0.093546 11.00000 0.03142 0.04268 = 0.02763 -0.01687 -0.00643 -0.00095 AFIX 23 H94A 2 0.463131 0.290438 0.132482 11.00000 -1.20000 H94B 2 0.503148 0.346151 0.090983 11.00000 -1.20000 AFIX 0 C95 1 0.504700 0.275965 0.047384 11.00000 0.04177 0.03809 = 0.02552 -0.01419 -0.00491 -0.00794 AFIX 23 H95A 2 0.455036 0.247267 0.048838 11.00000 -1.20000 H95B 2 0.500619 0.301816 0.008770 11.00000 -1.20000 AFIX 0 C96 1 0.627854 0.240735 0.054148 11.00000 0.04632 0.05706 = 0.04381 -0.03000 -0.00519 0.00595 AFIX 137 H96A 2 0.677016 0.268626 0.054896 11.00000 -1.50000 H96B 2 0.655385 0.218726 0.021471 11.00000 -1.50000 H96C 2 0.631361 0.211910 0.090482 11.00000 -1.50000 AFIX 0 C97 1 0.279452 0.343101 0.191981 11.00000 0.02750 0.03292 = 0.02128 -0.00480 -0.00487 -0.00590 AFIX 23 H97A 2 0.361152 0.334561 0.201239 11.00000 -1.20000 H97B 2 0.231205 0.366226 0.221256 11.00000 -1.20000 AFIX 0 C98 1 0.244969 0.283606 0.197289 11.00000 0.03944 0.03151 = 0.03584 -0.00271 -0.00845 -0.00774 AFIX 23 H98A 2 0.283803 0.262546 0.164727 11.00000 -1.20000 H98B 2 0.160154 0.291191 0.195403 11.00000 -1.20000 AFIX 0 C99 1 0.279566 0.244293 0.254386 11.00000 0.03721 0.03788 = 0.02997 0.00086 0.00280 -0.00455 AFIX 23 H99A 2 0.235203 0.264023 0.286745 11.00000 -1.20000 H99B 2 0.362948 0.240426 0.257723 11.00000 -1.20000 AFIX 0 C100 1 0.257296 0.181942 0.259420 11.00000 0.05512 0.03109 = 0.05801 0.00499 0.01572 -0.00191 AFIX 137 H10U 2 0.173908 0.185366 0.259520 11.00000 -1.50000 H10V 2 0.285478 0.157036 0.295586 11.00000 -1.50000 H10W 2 0.298079 0.163044 0.226415 11.00000 -1.50000 AFIX 0 N15 3 0.267195 0.382346 0.132707 11.00000 0.02614 0.02530 = 0.02574 -0.00734 -0.00973 -0.00327 HKLF 4 Covalent radii and connectivity table for 02sot130 in P-1 C 0.770 H 0.320 N 0.700 O 0.660 CL 0.990 C1 - C6 C2 N1 C2 - C3 C1 C3 - C2 C4 C4 - C5 C3 C5 - C4 C6 C6 - C1 C5 C7 - O1 N1 C8 C8 - N2 C9 C7 C9 - C10 C8 Cl1 C10 - C9 C11 Cl2 C11 - N2 C10 C12 C12 - O2 N3 C11 C13 - N3 C14 C14 - N4 C13 C15 - O3 N4 C16 C16 - N5 C17 C15 C17 - C18 C16 Cl3 C18 - C17 C19 Cl4 C19 - N5 C18 C20 C20 - O4 N6 C19 C21 - C22 C26 N6 C22 - C21 C23 C23 - C24 C22 C24 - C25 C23 C25 - C24 C26 C26 - C25 C21 N1 - C7 C1 N2 - C8 C11 N3 - C12 C13 N4 - C15 C14 N5 - C19 C16 N6 - C20 C21 O1 - C7 O2 - C12 O3 - C15 O4 - C20 Cl1 - C9 Cl2 - C10 Cl3 - C17 Cl4 - C18 C27 - C32 C28 N7 C28 - C29 C27 C29 - C30 C28 C30 - C31 C29 C31 - C30 C32 C32 - C27 C31 C33 - O5 N7 C34 C34 - N8 C35 C33 C35 - C36 C34 Cl5 C36 - C35 C37 Cl6 C37 - N8 C36 C38 C38 - O6 N9 C37 C39 - N9 C40 C40 - N10 C39 C41 - O7 N10 C42 C42 - N11 C43 C41 C43 - C44 C42 Cl7 C44 - C45 C43 Cl8 C45 - N11 C44 C46 C46 - O8 N12 C45 C47 - C48 C52 N12 C48 - C47 C49 C49 - C50 C48 C50 - C51 C49 C51 - C50 C52 C52 - C51 C47 N7 - C33 C27 N8 - C34 C37 N9 - C38 C39 N10 - C41 C40 N11 - C45 C42 N12 - C46 C47 O5 - C33 O6 - C38 O7 - C41 O8 - C46 Cl5 - C35 Cl6 - C36 Cl7 - C43 Cl8 - C44 C69 - C70 N14 C70 - C69 C71 C71 - C72 C70 C72 - C71 C73 - C74 N14 C74 - C73 C75 C75 - C76'_b C74 C76_a C76_a - C75 C76'_b - C75 C77 - C78 N14 C78 - C77 C79 C79 - C80 C78 C80 - C79 C81 - C82 N14 C82 - C83 C81 C83 - C84 C82 C84 - C83 N14 - C73 C81 C77 C69 C53 - C54 N13 C54 - C53 C55 C55 - C56 C54 C56 - C55 C57 - N13 C58 C58 - C59 C57 C59 - C58 C60 C60 - C59 C61 - C62 N13 C62 - C61 C63 C63 - C64 C62 C64 - C63 C65 - C66 N13 C66 - C67 C65 C67 - C68 C66 C68 - C67 N13 - C53 C57 C61 C65 C101 - N16 C102 C102 - C103 C101 C103 - C104 C102 C104 - C103 C105 - N16 C106 C106 - C107 C105 C107 - C108 C106 C108 - C107 C109 - C110 N16 C110 - C111 C109 C111 - C112 C110 C112 - C111 C113 - C114 N16 C114 - C113 C115 C115 - C116 C114 C116 - C115 N16 - C101 C105 C113 C109 C85 - N15 C86 C86 - C87 C85 C87 - C86 C88 C88 - C87 C89 - N15 C90 C90 - C91 C89 C91 - C90 C92 C92 - C91 C93 - C94 N15 C94 - C95 C93 C95 - C96 C94 C96 - C95 C97 - C98 N15 C98 - C97 C99 C99 - C100 C98 C100 - C99 N15 - C97 C85 C89 C93 60530 Reflections read, of which 6 rejected -15 =< h =< 15, -29 =< k =< 30, -30 =< l =< 30, Max. 2-theta = 54.91 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 0 4 0 46.71 1.78 2 9.32 0 12 0 88.73 1.90 2 58.90 1 21 0 12.31 0.61 3 4.07 9 -11 1 199.35 7.54 3 37.88 1 -2 1 22.28 0.50 4 2.76 -1 3 1 50.20 0.91 3 16.82 -3 8 1 28.65 0.93 2 4.78 1 21 1 224.85 3.95 2 158.24 0 -16 2 166.39 1.98 2 173.26 4 -9 2 30.18 0.70 3 3.61 0 3 2 38.40 0.84 3 4.74 -6 10 2 175.67 0.94 4 75.28 1 19 2 388.75 13.76 2 102.90 -1 -17 3 29.72 0.92 2 7.80 -1 7 3 324.22 5.29 3 93.75 6 -11 4 52.11 1.75 2 8.93 7 -11 4 140.34 1.90 3 48.07 1 3 4 2873.02 74.74 3 522.51 -1 9 4 33.44 0.86 3 10.42 -8 12 4 17.50 0.59 3 5.12 0 -19 5 18.56 0.98 2 5.66 -1 -18 5 81.26 2.43 2 15.03 5 -11 5 162.39 4.15 2 142.56 -1 -1 5 19.45 0.57 3 6.20 1 21 5 77.57 1.12 2 99.38 -2 -18 6 203.58 6.26 2 42.67 -1 13 6 228.66 6.22 3 50.99 0 16 6 84.64 3.51 2 30.13 -1 16 8 57.34 1.67 3 9.61 -1 17 8 345.42 3.21 3 172.42 -1 18 9 44.51 0.91 3 13.63 -4 16 10 30.55 1.20 3 6.04 -2 17 10 90.95 2.25 4 13.13 -6 16 11 53.08 1.64 3 14.80 -1 20 11 21.01 0.84 3 6.12 35 Inconsistent equivalents 25507 Unique reflections, of which 0 suppressed R(int) = 0.0828 R(sigma) = 0.0874 Friedel opposites merged Maximum memory for data reduction = 14585 / 261115 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 = 216 Memory required = 18850 / 1587463 wR2 = 0.2075 before cycle 1 for 25507 data and 1394 / 1394 parameters Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 12. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.100 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.108 0.000 GooF = S = 1.013; Restrained GooF = 1.013 for 12 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1085 * P )^2 + 0.49 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17943 0.00031 0.143 OSF 2 0.03089 9.99999 0.000 FVAR 2 3 0.35594 0.09164 0.012 FVAR 3 4 0.00000 0.00019 -4.387 EXTI Mean shift/esd = 0.008 Maximum = -4.387 for EXTI Max. shift = 0.002 A for H76A_a Max. dU = 0.000 for H10N Least-squares cycle 2 Maximum vector length = 216 Memory required = 18850 / 1587463 wR2 = 0.2075 before cycle 2 for 25507 data and 1394 / 1394 parameters Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 12. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.100 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.108 0.000 GooF = S = 1.014; Restrained GooF = 1.014 for 12 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1085 * P )^2 + 0.49 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17940 0.00031 -0.113 OSF 2 0.03089 9.99999 0.000 FVAR 2 3 0.35671 0.09183 0.008 FVAR 3 4 0.00000 0.00019 -5.850 EXTI Mean shift/esd = 0.006 Maximum = -5.850 for EXTI Max. shift = 0.002 A for H76A_a Max. dU = 0.000 for H7N Least-squares cycle 3 Maximum vector length = 216 Memory required = 18850 / 1587463 wR2 = 0.2074 before cycle 3 for 25507 data and 1394 / 1394 parameters Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 12. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.100 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.108 0.000 GooF = S = 1.013; Restrained GooF = 1.013 for 12 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1085 * P )^2 + 0.49 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17940 0.00031 0.001 OSF 2 0.03089 9.99999 0.000 FVAR 2 3 0.35765 0.09197 0.010 FVAR 3 4 0.00000 0.00019 -5.850 EXTI Mean shift/esd = 0.005 Maximum = -5.850 for EXTI Max. shift = 0.001 A for H76C_a Max. dU = 0.000 for C76'_b Least-squares cycle 4 Maximum vector length = 216 Memory required = 18850 / 1587463 wR2 = 0.2074 before cycle 4 for 25507 data and 1394 / 1394 parameters Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 12. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.100 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.108 0.000 GooF = S = 1.013; Restrained GooF = 1.013 for 12 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1085 * P )^2 + 0.49 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17940 0.00031 0.000 OSF 2 0.03089 9.99999 0.000 FVAR 2 3 0.35788 0.09212 0.003 FVAR 3 4 0.00000 0.00019 -5.850 EXTI Mean shift/esd = 0.004 Maximum = -5.850 for EXTI Max. shift = 0.001 A for H76A_a Max. dU = 0.000 for C76_a Largest correlation matrix elements 0.962 z C76_a / FVAR 3 -0.777 x C76_a / FVAR 3 -0.686 U13 C76'_b / x C76'_b -0.897 y C76'_b / y C76_a 0.769 U33 C76_a / FVAR 3 0.663 U23 C76'_b / U23 C76_a 0.852 U33 C76_a / z C76_a -0.752 z C76'_b / x C76_a -0.644 U13 C76'_b / U11 C76_a 0.830 U23 C76'_b / y C76_a -0.750 U33 C76'_b / z C76'_b -0.643 U11 C76'_b / FVAR 3 -0.830 y C76'_b / U23 C76_a 0.733 U13 C76_a / x C76_a -0.624 U12 C76_a / U23 C76_a 0.823 z C76'_b / FVAR 3 -0.726 z C76_a / x C76_a -0.622 U11 C76'_b / z C76_a 0.814 U23 C76_a / y C76_a -0.725 U23 C76'_b / y C76'_b -0.610 U12 C76_a / U22 C76_a 0.784 x C76'_b / U11 C76_a 0.705 z C76'_b / z C76_a -0.598 U23 C112 / U22 C112 Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2 0.8289 -0.1774 0.5979 43 0.950 0.000 C2 C3 C1 H3 0.9795 -0.2461 0.5567 43 0.950 0.000 C3 C2 C4 H4 1.1485 -0.2167 0.5148 43 0.950 0.000 C4 C5 C3 H5 1.1672 -0.1194 0.5162 43 0.950 0.000 C5 C4 C6 H6 1.0159 -0.0492 0.5562 43 0.950 0.000 C6 C1 C5 H13A 0.3192 -0.0809 0.7821 23 0.990 0.000 C13 N3 C14 H13B 0.4370 -0.1296 0.7976 23 0.990 0.000 C13 N3 C14 H14A 0.3163 -0.1241 0.6980 23 0.990 0.000 C14 N4 C13 H14B 0.4328 -0.1734 0.7147 23 0.990 0.000 C14 N4 C13 H22 -0.2706 -0.1993 0.9377 43 0.950 0.000 C22 C21 C23 H23 -0.4235 -0.1276 0.9742 43 0.950 0.000 C23 C24 C22 H24 -0.4034 -0.0305 0.9742 43 0.950 0.000 C24 C25 C23 H25 -0.2322 -0.0030 0.9363 43 0.950 0.000 C25 C24 C26 H26 -0.0772 -0.0739 0.8992 43 0.950 0.000 C26 C25 C21 H28 0.4049 0.4285 0.8876 43 0.950 0.000 C28 C29 C27 H29 0.2390 0.4980 0.9173 43 0.950 0.000 C29 C30 C28 H30 0.0776 0.4646 0.9630 43 0.950 0.000 C30 C31 C29 H31 0.0812 0.3621 0.9808 43 0.950 0.000 C31 C30 C32 H32 0.2462 0.2914 0.9523 43 0.950 0.000 C32 C27 C31 H39A 0.8216 0.3791 0.7093 23 0.990 0.000 C39 N9 C40 H39B 0.9419 0.3342 0.7273 23 0.990 0.000 C39 N9 C40 H40A 0.8176 0.4301 0.7881 23 0.990 0.000 C40 N10 C39 H40B 0.9365 0.3846 0.8074 23 0.990 0.000 C40 N10 C39 H48 1.5117 0.4550 0.5580 43 0.950 0.000 C48 C47 C49 H49 1.6709 0.3827 0.5268 43 0.950 0.000 C49 C50 C48 H50 1.6608 0.2820 0.5359 43 0.950 0.000 C50 C51 C49 H51 1.4936 0.2525 0.5781 43 0.950 0.000 C51 C50 C52 H52 1.3340 0.3236 0.6101 43 0.950 0.000 C52 C51 C47 H69A 0.0126 0.0616 0.5879 23 0.990 0.000 C69 C70 N14 H69B 0.0611 0.1210 0.5663 23 0.990 0.000 C69 C70 N14 H70A 0.1842 0.0114 0.6311 23 0.990 0.000 C70 C69 C71 H70B 0.2323 0.0716 0.6155 23 0.990 0.000 C70 C69 C71 H71A 0.1833 0.0111 0.5292 23 0.990 0.000 C71 C72 C70 H71B 0.2408 0.0681 0.5159 23 0.990 0.000 C71 C72 C70 H72A 0.4081 0.0093 0.5591 137 0.980 0.000 C72 C71 H72A H72B 0.3824 -0.0223 0.5087 137 0.980 0.000 C72 C71 H72A H72C 0.3503 -0.0476 0.5752 137 0.980 0.000 C72 C71 H72A H73A 0.0284 0.1714 0.7023 23 0.990 0.000 C73 C74 N14 H73B 0.1449 0.1419 0.6671 23 0.990 0.000 C73 C74 N14 H74A -0.0378 0.2338 0.6153 23 0.990 0.000 C74 C73 C75 H74B 0.0815 0.2051 0.5811 23 0.990 0.000 C74 C73 C75 H75A 0.1842 0.2440 0.6411 23 0.990 0.000 C75 C74 C76_a H75B 0.0622 0.2758 0.6713 23 0.990 0.000 C75 C74 C76_a H76A 0.0082 0.3371 0.5693 137 0.980 0.000 C76_a C75 H76A_a H76B 0.1385 0.3110 0.5449 137 0.980 0.000 C76_a C75 H76A_a H76C 0.1132 0.3562 0.5912 137 0.980 0.000 C76_a C75 H76A_a H76D 0.0965 0.3191 0.5597 137 0.980 0.000 C76'_b C75 H76D_b H76E 0.1080 0.3491 0.6141 137 0.980 0.000 C76'_b C75 H76D_b H76F -0.0138 0.3370 0.6044 137 0.980 0.000 C76'_b C75 H76D_b H77A 0.1064 0.0460 0.7106 23 0.990 0.000 C77 C78 N14 H77B -0.0143 0.0779 0.7410 23 0.990 0.000 C77 C78 N14 H78A -0.0012 -0.0051 0.6637 23 0.990 0.000 C78 C77 C79 H78B -0.1125 0.0205 0.7049 23 0.990 0.000 C78 C77 C79 H79A 0.0974 -0.0586 0.7471 23 0.990 0.000 C79 C80 C78 H79B -0.0143 -0.0332 0.7881 23 0.990 0.000 C79 C80 C78 H80A -0.1227 -0.0867 0.7488 137 0.980 0.000 C80 C79 H80A H80B -0.0111 -0.1326 0.7760 137 0.980 0.000 C80 C79 H80A H80C -0.0117 -0.1117 0.7072 137 0.980 0.000 C80 C79 H80A H81A -0.1317 0.1662 0.6095 23 0.990 0.000 C81 C82 N14 H81B -0.1571 0.1028 0.6405 23 0.990 0.000 C81 C82 N14 H82A -0.1888 0.1366 0.7314 23 0.990 0.000 C82 C83 C81 H82B -0.1623 0.2002 0.7006 23 0.990 0.000 C82 C83 C81 H83A -0.3230 0.2156 0.6431 23 0.990 0.000 C83 C84 C82 H83B -0.3522 0.1549 0.6796 23 0.990 0.000 C83 C84 C82 H84A -0.3902 0.2011 0.7641 137 0.980 0.000 C84 C83 H84A H84B -0.4756 0.2368 0.7152 137 0.980 0.000 C84 C83 H84A H84C -0.3683 0.2624 0.7252 137 0.980 0.000 C84 C83 H84A H53A 0.1179 0.1119 0.8378 23 0.990 0.000 C53 C54 N13 H53B 0.2342 0.0826 0.8023 23 0.990 0.000 C53 C54 N13 H54A 0.1809 0.0475 0.9230 23 0.990 0.000 C54 C53 C55 H54B 0.2995 0.0188 0.8883 23 0.990 0.000 C54 C53 C55 H55A 0.0738 0.0086 0.8693 23 0.990 0.000 C55 C56 C54 H55B 0.1860 -0.0138 0.8275 23 0.990 0.000 C55 C56 C54 H56A 0.2679 -0.0832 0.9086 137 0.980 0.000 C56 C55 H56A H56B 0.1533 -0.0971 0.8912 137 0.980 0.000 C56 C55 H56A H56C 0.1472 -0.0640 0.9457 137 0.980 0.000 C56 C55 H56A H57A 0.3917 0.0857 0.8977 23 0.990 0.000 C57 N13 C58 H57B 0.4201 0.1487 0.8673 23 0.990 0.000 C57 N13 C58 H58A 0.4276 0.0505 0.8070 23 0.990 0.000 C58 C59 C57 H58B 0.4534 0.1141 0.7756 23 0.990 0.000 C58 C59 C57 H59A 0.5862 0.0373 0.8661 23 0.990 0.000 C59 C58 C60 H59B 0.6151 0.0978 0.8289 23 0.990 0.000 C59 C58 C60 H60A 0.6315 -0.0104 0.7834 137 0.980 0.000 C60 C59 H60A H60B 0.7395 0.0143 0.7941 137 0.980 0.000 C60 C59 H60A H60C 0.6556 0.0506 0.7448 137 0.980 0.000 C60 C59 H60A H61A 0.2798 0.1750 0.7649 23 0.990 0.000 C61 C62 N13 H61B 0.1586 0.2071 0.7947 23 0.990 0.000 C61 C62 N13 H62A 0.3769 0.2331 0.8002 23 0.990 0.000 C62 C61 C63 H62B 0.2660 0.2585 0.8417 23 0.990 0.000 C62 C61 C63 H63A 0.2798 0.2863 0.7168 23 0.990 0.000 C63 C64 C62 H63B 0.1643 0.3088 0.7566 23 0.990 0.000 C63 C64 C62 H64A 0.2564 0.3675 0.7960 137 0.980 0.000 C64 C63 H64A H64B 0.2634 0.3854 0.7268 137 0.980 0.000 C64 C63 H64A H64C 0.3741 0.3437 0.7582 137 0.980 0.000 C64 C63 H64A H65A 0.1973 0.1321 0.9390 23 0.990 0.000 C65 C66 N13 H65B 0.2504 0.1902 0.9190 23 0.990 0.000 C65 C66 N13 H66A 0.0824 0.2446 0.8741 23 0.990 0.000 C66 C67 C65 H66B 0.0307 0.1856 0.8851 23 0.990 0.000 C66 C67 C65 H67A 0.0117 0.1840 0.9857 23 0.990 0.000 C67 C68 C66 H67B 0.0785 0.2372 0.9787 23 0.990 0.000 C67 C68 C66 H68A -0.0792 0.3052 0.9301 137 0.980 0.000 C68 C67 H68A H68B -0.1212 0.2779 0.9945 137 0.980 0.000 C68 C67 H68A H68C -0.1464 0.2520 0.9402 137 0.980 0.000 C68 C67 H68A H10A 0.4839 0.3041 0.3222 23 0.990 0.000 C101 N16 C102 H10B 0.3651 0.3386 0.3521 23 0.990 0.000 C101 N16 C102 H10C 0.5425 0.2521 0.4140 23 0.990 0.000 C102 C103 C101 H10D 0.4247 0.2874 0.4445 23 0.990 0.000 C102 C103 C101 H10E 0.3171 0.2417 0.3958 23 0.990 0.000 C103 C104 C102 H10F 0.4347 0.2064 0.3653 23 0.990 0.000 C103 C104 C102 H10G 0.4894 0.1525 0.4578 137 0.980 0.000 C104 C103 H10G H10H 0.3720 0.1402 0.4419 137 0.980 0.000 C104 C103 H10G H10I 0.3671 0.1857 0.4861 137 0.980 0.000 C104 C103 H10G H10J 0.6386 0.3239 0.4091 23 0.990 0.000 C105 N16 C106 H10K 0.6628 0.3856 0.3725 23 0.990 0.000 C105 N16 C106 H10L 0.6807 0.2773 0.3262 23 0.990 0.000 C106 C107 C105 H10M 0.6928 0.3399 0.2860 23 0.990 0.000 C106 C107 C105 H10N 0.8558 0.3402 0.3333 23 0.990 0.000 C107 C108 C106 H10O 0.8417 0.2800 0.3766 23 0.990 0.000 C107 C108 C106 H10P 0.8891 0.2249 0.2985 137 0.980 0.000 C108 C107 H10P H10Q 0.9913 0.2565 0.3039 137 0.980 0.000 C108 C107 H10P H10R 0.9023 0.2852 0.2549 137 0.980 0.000 C108 C107 H10P H10S 0.4426 0.3751 0.4469 23 0.990 0.000 C109 C110 N16 H10T 0.4929 0.4324 0.4180 23 0.990 0.000 C109 C110 N16 H11A 0.3245 0.4776 0.3712 23 0.990 0.000 C110 C111 C109 H11B 0.2755 0.4181 0.3917 23 0.990 0.000 C110 C111 C109 H11C 0.2576 0.4321 0.4881 23 0.990 0.000 C111 C112 C110 H11D 0.3172 0.4881 0.4708 23 0.990 0.000 C111 C112 C110 H11E 0.1538 0.5427 0.4191 137 0.980 0.000 C112 C111 H11E H11F 0.1204 0.5254 0.4870 137 0.980 0.000 C112 C111 H11E H11G 0.0936 0.4874 0.4423 137 0.980 0.000 C112 C111 H11E H11H 0.5201 0.3933 0.2714 23 0.990 0.000 C113 C114 N16 H11I 0.4020 0.4311 0.2990 23 0.990 0.000 C113 C114 N16 H11J 0.6241 0.4560 0.2914 23 0.990 0.000 C114 C113 C115 H11K 0.5200 0.4871 0.3335 23 0.990 0.000 C114 C113 C115 H11L 0.5442 0.5060 0.2118 23 0.990 0.000 C115 C116 C114 H11M 0.4161 0.5106 0.2408 23 0.990 0.000 C115 C116 C114 H11L 0.4481 0.5812 0.2817 137 0.980 0.000 C116 C115 H11L H11M 0.4268 0.5915 0.2144 137 0.980 0.000 C116 C115 H11L H11N 0.5552 0.5805 0.2337 137 0.980 0.000 C116 C115 H11L H85A 0.1129 0.3673 0.1161 23 0.990 0.000 C85 N15 C86 H85B 0.1403 0.4274 0.0780 23 0.990 0.000 C85 N15 C86 H86A 0.1002 0.4630 0.1761 23 0.990 0.000 C86 C87 C85 H86B 0.0003 0.4720 0.1339 23 0.990 0.000 C86 C87 C85 H87A 0.0371 0.3919 0.2388 23 0.990 0.000 C87 C86 C88 H87B -0.0227 0.3718 0.1908 23 0.990 0.000 C87 C86 C88 H88A -0.1154 0.4846 0.2339 137 0.980 0.000 C88 C87 H88A H88B -0.1656 0.4257 0.2566 137 0.980 0.000 C88 C87 H88A H88C -0.1777 0.4590 0.1909 137 0.980 0.000 C88 C87 H88A H89A 0.4025 0.4201 0.1405 23 0.990 0.000 C89 N15 C90 H89B 0.2822 0.4538 0.1697 23 0.990 0.000 C89 N15 C90 H90A 0.3338 0.4678 0.0466 23 0.990 0.000 C90 C91 C89 H90B 0.2226 0.5061 0.0795 23 0.990 0.000 C90 C91 C89 H91A 0.4561 0.5106 0.0900 23 0.990 0.000 C91 C90 C92 H91B 0.3449 0.5489 0.1226 23 0.990 0.000 C91 C90 C92 H92A 0.3950 0.5660 -0.0004 137 0.980 0.000 C92 C91 H92A H92B 0.4090 0.6110 0.0408 137 0.980 0.000 C92 C91 H92A H92C 0.2828 0.6040 0.0319 137 0.980 0.000 C92 C91 H92A H93A 0.2891 0.3161 0.0818 23 0.990 0.000 C93 C94 N15 H93B 0.3279 0.3752 0.0478 23 0.990 0.000 C93 C94 N15 H94A 0.5031 0.3462 0.0910 23 0.990 0.000 C94 C95 C93 H94B 0.4631 0.2904 0.1325 23 0.990 0.000 C94 C95 C93 H95A 0.4550 0.2473 0.0488 23 0.990 0.000 C95 C96 C94 H95B 0.5006 0.3018 0.0088 23 0.990 0.000 C95 C96 C94 H96A 0.6770 0.2686 0.0549 137 0.980 0.000 C96 C95 H96A H96B 0.6554 0.2187 0.0215 137 0.980 0.000 C96 C95 H96A H96C 0.6314 0.2119 0.0905 137 0.980 0.000 C96 C95 H96A H97A 0.3611 0.3346 0.2012 23 0.990 0.000 C97 C98 N15 H97B 0.2312 0.3662 0.2213 23 0.990 0.000 C97 C98 N15 H98A 0.2838 0.2625 0.1647 23 0.990 0.000 C98 C97 C99 H98B 0.1602 0.2912 0.1954 23 0.990 0.000 C98 C97 C99 H99A 0.3629 0.2404 0.2577 23 0.990 0.000 C99 C100 C98 H99B 0.2352 0.2640 0.2867 23 0.990 0.000 C99 C100 C98 H10U 0.1739 0.1854 0.2595 137 0.980 0.000 C100 C99 H10U H10V 0.2855 0.1570 0.2956 137 0.980 0.000 C100 C99 H10U H10W 0.2981 0.1630 0.2264 137 0.980 0.000 C100 C99 H10U 02sot130 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq H6N -0.00282 -0.16979 0.88009 1.00000 0.03764 0.05196 0.00324 0.00155 0.00153 0.00000 0.00997 H7N 0.49377 0.32970 0.88103 1.00000 0.02402 0.04655 0.00291 0.00141 0.00139 0.00000 0.00870 H1N 0.75820 -0.08049 0.61954 1.00000 0.03025 0.04985 0.00309 0.00149 0.00148 0.00000 0.00938 H12N 1.25141 0.42443 0.62074 1.00000 0.03064 0.05005 0.00312 0.00149 0.00149 0.00000 0.00946 H3N 0.52721 -0.08104 0.71836 1.00000 0.04125 0.05181 0.00342 0.00165 0.00154 0.00000 0.01006 H4N 0.21765 -0.17028 0.77869 1.00000 0.03010 0.04617 0.00306 0.00146 0.00136 0.00000 0.00839 H10N 1.02585 0.42946 0.72011 1.00000 0.04927 0.05516 0.00361 0.00175 0.00164 0.00000 0.01096 H9N 0.73169 0.33081 0.79346 1.00000 0.04978 0.05574 0.00362 0.00174 0.00165 0.00000 0.01095 C1 0.90756 -0.10625 0.58040 1.00000 0.02002 0.01754 0.02143 -0.00144 0.00115 0.00383 0.02163 0.00413 0.00023 0.00012 0.00011 0.00000 0.00135 0.00135 0.00139 0.00098 0.00110 0.00111 0.00057 C2 0.89741 -0.16535 0.58085 1.00000 0.02549 0.01823 0.03664 -0.00171 -0.00044 0.00175 0.02858 0.00449 0.00026 0.00012 0.00013 0.00000 0.00149 0.00144 0.00171 0.00111 0.00128 0.00121 0.00064 H2 0.82889 -0.17739 0.59789 1.00000 0.03429 0.00000 0.00000 C3 0.98683 -0.20610 0.55656 1.00000 0.03976 0.01983 0.04267 -0.00538 -0.00167 0.00563 0.03648 0.00500 0.00029 0.00014 0.00014 0.00000 0.00187 0.00154 0.00191 0.00123 0.00152 0.00139 0.00076 H3 0.97954 -0.24606 0.55673 1.00000 0.04377 0.00000 0.00000 C4 1.08730 -0.18885 0.53190 1.00000 0.03848 0.02672 0.03596 -0.00037 0.00745 0.01642 0.03963 0.00559 0.00029 0.00014 0.00014 0.00000 0.00190 0.00173 0.00181 0.00126 0.00147 0.00148 0.00084 H4 1.14852 -0.21671 0.51477 1.00000 0.04755 0.00000 0.00000 C5 1.09772 -0.13093 0.53242 1.00000 0.02564 0.02966 0.03619 0.00718 0.01174 0.00671 0.03579 0.00541 0.00027 0.00014 0.00013 0.00000 0.00157 0.00171 0.00177 0.00124 0.00133 0.00134 0.00076 H5 1.16719 -0.11943 0.51618 1.00000 0.04295 0.00000 0.00000 C6 1.00811 -0.08906 0.55635 1.00000 0.02099 0.02082 0.02792 0.00062 0.00584 0.00065 0.02553 0.00445 0.00024 0.00012 0.00012 0.00000 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0.00022 0.00024 0.00000 0.00375 0.00327 0.00433 0.00273 0.00344 0.00290 0.00173 H10G 0.48939 0.15252 0.45778 1.00000 0.12812 0.00000 0.00000 H10H 0.37201 0.14024 0.44186 1.00000 0.12812 0.00000 0.00000 H10I 0.36712 0.18570 0.48611 1.00000 0.12812 0.00000 0.00000 C105 0.63111 0.35040 0.37086 1.00000 0.02318 0.02911 0.02743 -0.00906 -0.00564 -0.00465 0.02593 0.00402 0.00024 0.00013 0.00012 0.00000 0.00141 0.00154 0.00153 0.00111 0.00119 0.00122 0.00061 H10J 0.63861 0.32394 0.40909 1.00000 0.03112 0.00000 0.00000 H10K 0.66283 0.38560 0.37251 1.00000 0.03112 0.00000 0.00000 C106 0.70459 0.31555 0.32500 1.00000 0.02533 0.03327 0.03315 -0.01375 -0.00612 -0.00319 0.02981 0.00419 0.00025 0.00014 0.00013 0.00000 0.00149 0.00165 0.00168 0.00123 0.00129 0.00128 0.00066 H10L 0.68071 0.27735 0.32618 1.00000 0.03578 0.00000 0.00000 H10M 0.69275 0.33991 0.28599 1.00000 0.03578 0.00000 0.00000 C107 0.83194 0.30168 0.33643 1.00000 0.02630 0.03830 0.03595 -0.01490 -0.00676 -0.00161 0.03305 0.00439 0.00025 0.00014 0.00014 0.00000 0.00154 0.00179 0.00177 0.00131 0.00134 0.00137 0.00071 H10N 0.85575 0.34022 0.33326 1.00000 0.03965 0.00000 0.00000 H10O 0.84172 0.27995 0.37658 1.00000 0.03965 0.00000 0.00000 C108 0.91061 0.26372 0.29475 1.00000 0.02837 0.06636 0.05032 -0.02885 -0.00320 0.00146 0.04805 0.00533 0.00029 0.00018 0.00016 0.00000 0.00173 0.00255 0.00225 0.00182 0.00161 0.00172 0.00095 H10P 0.88914 0.22494 0.29854 1.00000 0.07207 0.00000 0.00000 H10Q 0.99127 0.25650 0.30386 1.00000 0.07207 0.00000 0.00000 H10R 0.90225 0.28522 0.25493 1.00000 0.07207 0.00000 0.00000 C109 0.44465 0.40561 0.41149 1.00000 0.02884 0.03931 0.02197 -0.01662 -0.00071 -0.00153 0.02978 0.00434 0.00025 0.00014 0.00012 0.00000 0.00156 0.00174 0.00148 0.00120 0.00123 0.00135 0.00067 H10S 0.44263 0.37506 0.44692 1.00000 0.03573 0.00000 0.00000 H10T 0.49292 0.43241 0.41805 1.00000 0.03573 0.00000 0.00000 C110 0.32223 0.44317 0.40302 1.00000 0.03091 0.07709 0.04447 -0.03900 -0.00810 0.01137 0.05087 0.00543 0.00029 0.00020 0.00016 0.00000 0.00179 0.00278 0.00212 0.00192 0.00160 0.00183 0.00106 H11A 0.32451 0.47760 0.37121 1.00000 0.06104 0.00000 0.00000 H11B 0.27548 0.41805 0.39166 1.00000 0.06104 0.00000 0.00000 C111 0.26554 0.46686 0.45752 1.00000 0.03363 0.05982 0.03900 -0.03019 -0.00169 -0.00166 0.04299 0.00499 0.00029 0.00017 0.00015 0.00000 0.00178 0.00234 0.00194 0.00164 0.00152 0.00168 0.00087 H11C 0.25764 0.43209 0.48809 1.00000 0.05159 0.00000 0.00000 H11D 0.31716 0.48815 0.47083 1.00000 0.05159 0.00000 0.00000 C112 0.14812 0.50928 0.45089 1.00000 0.04240 0.10318 0.06183 -0.05599 -0.00759 0.01756 0.06946 0.00657 0.00034 0.00024 0.00019 0.00000 0.00226 0.00374 0.00274 0.00261 0.00205 0.00237 0.00147 H11E 0.15385 0.54266 0.41908 1.00000 0.10419 0.00000 0.00000 H11F 0.12041 0.52545 0.48699 1.00000 0.10419 0.00000 0.00000 H11G 0.09364 0.48736 0.44226 1.00000 0.10419 0.00000 0.00000 C113 0.48614 0.41613 0.30344 1.00000 0.04321 0.05228 0.01741 -0.00893 -0.00679 0.01968 0.04243 0.00540 0.00030 0.00016 0.00013 0.00000 0.00195 0.00217 0.00151 0.00132 0.00137 0.00170 0.00092 H11H 0.52013 0.39327 0.27142 1.00000 0.05092 0.00000 0.00000 H11I 0.40200 0.43111 0.29903 1.00000 0.05092 0.00000 0.00000 C114 0.53878 0.46931 0.29745 1.00000 0.11187 0.03281 0.02827 0.00197 -0.00231 0.00263 0.06241 0.00675 0.00046 0.00016 0.00015 0.00000 0.00383 0.00204 0.00192 0.00141 0.00210 0.00224 0.00130 H11J 0.62414 0.45597 0.29138 1.00000 0.07489 0.00000 0.00000 H11K 0.52000 0.48712 0.33353 1.00000 0.07489 0.00000 0.00000 C115 0.49270 0.51685 0.24637 1.00000 0.28695 0.04510 0.03187 0.00582 -0.03164 0.02224 0.13239 0.01024 0.00076 0.00022 0.00019 0.00000 0.00974 0.00304 0.00248 0.00188 0.00378 0.00425 0.00331 H11L 0.54421 0.50598 0.21184 1.00000 0.15886 0.00000 0.00000 H11M 0.41609 0.51064 0.24079 1.00000 0.15886 0.00000 0.00000 C116 0.48014 0.56985 0.24390 1.00000 0.39122 0.06635 0.05860 0.00008 -0.02847 0.09288 0.19913 0.01468 0.00095 0.00029 0.00025 0.00000 0.01445 0.00438 0.00374 0.00276 0.00555 0.00630 0.00552 H11L 0.44808 0.58123 0.28166 1.00000 0.29870 0.00000 0.00000 H11M 0.42678 0.59152 0.21436 1.00000 0.29870 0.00000 0.00000 H11N 0.55522 0.58047 0.23366 1.00000 0.29870 0.00000 0.00000 N16 0.50299 0.37297 0.36084 1.00000 0.02469 0.03698 0.02124 -0.01272 -0.00426 0.00209 0.02806 0.00355 0.00020 0.00011 0.00010 0.00000 0.00126 0.00144 0.00124 0.00098 0.00101 0.00110 0.00056 C85 0.14162 0.40349 0.11752 1.00000 0.02659 0.02472 0.03489 -0.00473 -0.01369 -0.00530 0.02791 0.00400 0.00024 0.00013 0.00013 0.00000 0.00150 0.00149 0.00169 0.00114 0.00130 0.00123 0.00064 H85A 0.11288 0.36728 0.11607 1.00000 0.03349 0.00000 0.00000 H85B 0.14031 0.42744 0.07800 1.00000 0.03349 0.00000 0.00000 C86 0.05671 0.44121 0.15775 1.00000 0.02691 0.02870 0.04454 -0.00968 -0.00899 -0.00396 0.03282 0.00445 0.00026 0.00014 0.00014 0.00000 0.00154 0.00162 0.00191 0.00127 0.00140 0.00131 0.00070 H86A 0.10024 0.46297 0.17611 1.00000 0.03938 0.00000 0.00000 H86B 0.00028 0.47203 0.13393 1.00000 0.03938 0.00000 0.00000 C87 -0.00939 0.40708 0.20473 1.00000 0.04730 0.05028 0.02819 -0.00813 -0.00287 -0.01604 0.04086 0.00507 0.00031 0.00016 0.00014 0.00000 0.00205 0.00210 0.00175 0.00139 0.00153 0.00170 0.00080 H87A 0.03708 0.39186 0.23876 1.00000 0.04904 0.00000 0.00000 H87B -0.02274 0.37178 0.19078 1.00000 0.04904 0.00000 0.00000 C88 -0.12802 0.44786 0.22325 1.00000 0.03681 0.08492 0.03707 -0.01010 -0.00280 -0.02069 0.05175 0.00576 0.00031 0.00020 0.00016 0.00000 0.00196 0.00298 0.00205 0.00181 0.00163 0.00197 0.00097 H88A -0.11542 0.48457 0.23386 1.00000 0.07763 0.00000 0.00000 H88B -0.16557 0.42574 0.25662 1.00000 0.07763 0.00000 0.00000 H88C -0.17775 0.45896 0.19091 1.00000 0.07763 0.00000 0.00000 C89 0.31880 0.43572 0.13506 1.00000 0.02242 0.02895 0.03122 -0.00751 -0.00821 -0.00684 0.02651 0.00397 0.00025 0.00012 0.00013 0.00000 0.00141 0.00154 0.00161 0.00114 0.00122 0.00123 0.00062 H89A 0.40246 0.42008 0.14046 1.00000 0.03181 0.00000 0.00000 H89B 0.28220 0.45383 0.16967 1.00000 0.03181 0.00000 0.00000 C90 0.30552 0.48570 0.08221 1.00000 0.04020 0.03194 0.03560 -0.00265 -0.01330 -0.00843 0.03541 0.00452 0.00030 0.00014 0.00014 0.00000 0.00183 0.00170 0.00181 0.00126 0.00148 0.00145 0.00073 H90A 0.33383 0.46781 0.04658 1.00000 0.04249 0.00000 0.00000 H90B 0.22257 0.50613 0.07949 1.00000 0.04249 0.00000 0.00000 C91 0.37349 0.53154 0.08674 1.00000 0.04299 0.03467 0.04699 -0.00058 -0.01175 -0.01602 0.04039 0.00482 0.00032 0.00014 0.00015 0.00000 0.00194 0.00182 0.00209 0.00139 0.00164 0.00155 0.00080 H91A 0.45608 0.51060 0.08995 1.00000 0.04847 0.00000 0.00000 H91B 0.34495 0.54893 0.12262 1.00000 0.04847 0.00000 0.00000 C92 0.36426 0.58272 0.03517 1.00000 0.08238 0.04190 0.08163 0.01946 -0.03958 -0.03353 0.06626 0.00605 0.00042 0.00017 0.00020 0.00000 0.00318 0.00225 0.00320 0.00193 0.00268 0.00222 0.00133 H92A 0.39501 0.56602 -0.00040 1.00000 0.09939 0.00000 0.00000 H92B 0.40902 0.61105 0.04079 1.00000 0.09939 0.00000 0.00000 H92C 0.28281 0.60402 0.03194 1.00000 0.09939 0.00000 0.00000 C93 0.33114 0.34700 0.08506 1.00000 0.03209 0.02622 0.02333 -0.00933 -0.00738 -0.00488 0.02641 0.00399 0.00025 0.00012 0.00012 0.00000 0.00158 0.00149 0.00147 0.00108 0.00123 0.00127 0.00063 H93A 0.28911 0.31612 0.08182 1.00000 0.03170 0.00000 0.00000 H93B 0.32793 0.37520 0.04777 1.00000 0.03170 0.00000 0.00000 C94 0.45708 0.31557 0.09355 1.00000 0.03144 0.04269 0.02763 -0.01687 -0.00643 -0.00095 0.03348 0.00445 0.00026 0.00015 0.00013 0.00000 0.00163 0.00185 0.00162 0.00128 0.00132 0.00142 0.00072 H94A 0.50314 0.34615 0.09098 1.00000 0.04018 0.00000 0.00000 H94B 0.46313 0.29044 0.13248 1.00000 0.04018 0.00000 0.00000 C95 0.50470 0.27597 0.04738 1.00000 0.04176 0.03809 0.02553 -0.01418 -0.00490 -0.00794 0.03399 0.00447 0.00028 0.00014 0.00013 0.00000 0.00184 0.00179 0.00159 0.00124 0.00138 0.00148 0.00072 H95A 0.45504 0.24727 0.04884 1.00000 0.04079 0.00000 0.00000 H95B 0.50062 0.30182 0.00877 1.00000 0.04079 0.00000 0.00000 C96 0.62785 0.24074 0.05415 1.00000 0.04635 0.05705 0.04379 -0.02999 -0.00518 0.00596 0.04931 0.00552 0.00032 0.00018 0.00016 0.00000 0.00211 0.00234 0.00212 0.00172 0.00173 0.00183 0.00097 H96A 0.67702 0.26863 0.05490 1.00000 0.07396 0.00000 0.00000 H96B 0.65538 0.21873 0.02147 1.00000 0.07396 0.00000 0.00000 H96C 0.63136 0.21191 0.09048 1.00000 0.07396 0.00000 0.00000 C97 0.27945 0.34310 0.19198 1.00000 0.02751 0.03293 0.02128 -0.00481 -0.00486 -0.00589 0.02715 0.00418 0.00026 0.00013 0.00012 0.00000 0.00151 0.00162 0.00146 0.00111 0.00119 0.00129 0.00063 H97A 0.36115 0.33456 0.20124 1.00000 0.03258 0.00000 0.00000 H97B 0.23120 0.36622 0.22126 1.00000 0.03258 0.00000 0.00000 C98 0.24497 0.28361 0.19729 1.00000 0.03942 0.03153 0.03584 -0.00270 -0.00843 -0.00773 0.03560 0.00469 0.00030 0.00014 0.00014 0.00000 0.00181 0.00172 0.00180 0.00125 0.00147 0.00145 0.00073 H98A 0.28380 0.26255 0.16473 1.00000 0.04272 0.00000 0.00000 H98B 0.16015 0.29119 0.19540 1.00000 0.04272 0.00000 0.00000 C99 0.27957 0.24429 0.25439 1.00000 0.03720 0.03790 0.02996 0.00085 0.00281 -0.00455 0.03712 0.00514 0.00030 0.00014 0.00013 0.00000 0.00179 0.00184 0.00170 0.00126 0.00139 0.00149 0.00075 H99A 0.36295 0.24042 0.25772 1.00000 0.04454 0.00000 0.00000 H99B 0.23520 0.26402 0.28675 1.00000 0.04454 0.00000 0.00000 C100 0.25729 0.18194 0.25942 1.00000 0.05512 0.03112 0.05801 0.00499 0.01575 -0.00191 0.05295 0.00650 0.00036 0.00015 0.00017 0.00000 0.00237 0.00195 0.00243 0.00155 0.00190 0.00176 0.00102 H10U 0.17391 0.18536 0.25952 1.00000 0.07943 0.00000 0.00000 H10V 0.28548 0.15703 0.29559 1.00000 0.07943 0.00000 0.00000 H10W 0.29807 0.16304 0.22641 1.00000 0.07943 0.00000 0.00000 N15 0.26719 0.38235 0.13271 1.00000 0.02614 0.02531 0.02573 -0.00734 -0.00972 -0.00327 0.02514 0.00328 0.00020 0.00010 0.00010 0.00000 0.00124 0.00126 0.00128 0.00091 0.00103 0.00103 0.00052 Final Structure Factor Calculation for 02sot130 in P-1 Total number of l.s. parameters = 1394 Maximum vector length = 511 Memory required = 17456 / 24017 wR2 = 0.2074 before cycle 5 for 25507 data and 0 / 1394 parameters Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 12. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.100 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.108 0.000 GooF = S = 1.013; Restrained GooF = 1.013 for 12 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1085 * P )^2 + 0.49 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0701 for 14788 Fo > 4sig(Fo) and 0.1288 for all 25507 data wR2 = 0.2074, GooF = S = 1.013, Restrained GooF = 1.013 for all data Occupancy sum of asymmetric unit = 148.00 for non-hydrogen and 180.00 for hydrogen atoms Principal mean square atomic displacements U 0.0329 0.0200 0.0119 C1 0.0406 0.0297 0.0154 C2 0.0516 0.0419 0.0159 C3 0.0753 0.0316 0.0119 C4 0.0699 0.0219 0.0156 C5 0.0414 0.0197 0.0156 C6 0.0197 0.0173 0.0130 C7 0.0197 0.0183 0.0146 C8 0.0221 0.0164 0.0155 C9 0.0257 0.0186 0.0104 C10 0.0237 0.0171 0.0123 C11 0.0296 0.0197 0.0172 C12 0.0564 0.0345 0.0143 C13 0.0553 0.0295 0.0201 C14 0.0274 0.0186 0.0173 C15 0.0228 0.0193 0.0126 C16 0.0270 0.0159 0.0128 C17 0.0219 0.0197 0.0134 C18 0.0200 0.0167 0.0134 C19 0.0203 0.0171 0.0129 C20 0.0394 0.0193 0.0138 C21 0.0508 0.0211 0.0147 C22 0.0743 0.0263 0.0175 C23 0.0906 0.0350 0.0126 C24 0.0803 0.0407 0.0158 C25 0.0609 0.0315 0.0176 C26 0.0375 0.0153 0.0121 N1 0.0216 0.0191 0.0143 N2 0.0698 0.0241 0.0164 N3 0.0536 0.0262 0.0173 N4 0.0201 0.0186 0.0153 N5 0.0408 0.0176 0.0123 N6 0.0275 0.0184 0.0163 O1 0.0342 0.0251 0.0149 O2 0.0373 0.0262 0.0140 O3 0.0302 0.0192 0.0176 O4 0.0320 0.0196 0.0160 Cl1 0.0386 0.0274 0.0134 Cl2 0.0367 0.0253 0.0132 Cl3 0.0370 0.0198 0.0156 Cl4 0.0292 0.0183 0.0145 C27 0.0425 0.0304 0.0193 C28 0.0655 0.0345 0.0146 C29 0.0701 0.0294 0.0133 C30 0.0539 0.0231 0.0163 C31 0.0342 0.0217 0.0185 C32 0.0206 0.0182 0.0132 C33 0.0211 0.0176 0.0131 C34 0.0215 0.0185 0.0156 C35 0.0266 0.0203 0.0115 C36 0.0236 0.0202 0.0164 C37 0.0324 0.0236 0.0192 C38 0.0726 0.0398 0.0188 C39 0.0661 0.0403 0.0186 C40 0.0341 0.0267 0.0147 C41 0.0268 0.0188 0.0151 C42 0.0276 0.0199 0.0133 C43 0.0257 0.0184 0.0132 C44 0.0215 0.0197 0.0143 C45 0.0230 0.0191 0.0121 C46 0.0379 0.0185 0.0127 C47 0.0494 0.0247 0.0173 C48 0.0616 0.0242 0.0193 C49 0.0756 0.0284 0.0152 C50 0.0690 0.0340 0.0148 C51 0.0551 0.0272 0.0181 C52 0.0332 0.0142 0.0138 N7 0.0224 0.0191 0.0175 N8 0.0883 0.0314 0.0165 N9 0.0735 0.0308 0.0168 N10 0.0254 0.0193 0.0151 N11 0.0456 0.0179 0.0136 N12 0.0290 0.0177 0.0162 O5 0.0430 0.0267 0.0146 O6 0.0450 0.0344 0.0154 O7 0.0376 0.0183 0.0163 O8 0.0357 0.0207 0.0152 Cl5 0.0488 0.0347 0.0133 Cl6 0.0531 0.0339 0.0134 Cl7 0.0398 0.0214 0.0161 Cl8 0.0343 0.0250 0.0138 C69 0.0483 0.0258 0.0176 C70 0.0486 0.0278 0.0174 C71 0.1002 0.0388 0.0194 C72 0.0472 0.0240 0.0156 C73 0.0661 0.0516 0.0265 C74 0.0839 0.0303 0.0258 C75 0.1506 0.0733 0.0274 C76_a 0.0601 0.0465 0.0343 C76'_b 0.0442 0.0225 0.0174 C77 0.0424 0.0262 0.0214 C78 0.0518 0.0387 0.0232 C79 0.0564 0.0491 0.0274 C80 0.0412 0.0224 0.0163 C81 0.0600 0.0237 0.0213 C82 0.0594 0.0302 0.0263 C83 0.0936 0.0373 0.0264 C84 0.0349 0.0213 0.0174 N14 0.0711 0.0221 0.0166 C53 0.0694 0.0508 0.0237 C54 0.0828 0.0306 0.0243 C55 0.1029 0.0607 0.0418 C56 0.0573 0.0216 0.0166 C57 0.0680 0.0208 0.0196 C58 0.0631 0.0280 0.0233 C59 0.0782 0.0360 0.0215 C60 0.0679 0.0262 0.0148 C61 0.0589 0.0486 0.0206 C62 0.0844 0.0779 0.0237 C63 0.1076 0.0898 0.0396 C64 0.0478 0.0259 0.0126 C65 0.0622 0.0278 0.0148 C66 0.0529 0.0312 0.0189 C67 0.1008 0.0348 0.0180 C68 0.0540 0.0206 0.0161 N13 0.0618 0.0255 0.0199 C101 0.0770 0.0534 0.0285 C102 0.0672 0.0474 0.0309 C103 0.1540 0.0625 0.0397 C104 0.0338 0.0247 0.0193 C105 0.0427 0.0249 0.0218 C106 0.0484 0.0265 0.0242 C107 0.0811 0.0373 0.0258 C108 0.0466 0.0290 0.0138 C109 0.1030 0.0295 0.0201 C110 0.0739 0.0347 0.0204 C111 0.1414 0.0448 0.0222 C112 0.0887 0.0224 0.0161 C113 0.1255 0.0378 0.0240 C114 0.3221 0.0538 0.0213 C115 may be split into 0.5109 0.5208 0.2470 and 0.4745 0.5129 0.2458 0.4989 0.0665 0.0320 C116 may be split into 0.5005 0.5765 0.2456 and 0.4598 0.5632 0.2422 0.0460 0.0218 0.0163 N16 0.0419 0.0247 0.0171 C85 0.0469 0.0271 0.0244 C86 0.0528 0.0425 0.0273 C87 0.0852 0.0370 0.0331 C88 0.0347 0.0282 0.0166 C89 0.0477 0.0320 0.0265 C90 0.0560 0.0368 0.0283 C91 0.1247 0.0466 0.0275 C92 0.0362 0.0271 0.0160 C93 0.0525 0.0290 0.0189 C94 0.0443 0.0398 0.0179 C95 0.0815 0.0439 0.0224 C96 0.0336 0.0283 0.0195 C97 0.0430 0.0338 0.0300 C98 0.0511 0.0341 0.0261 C99 0.0926 0.0382 0.0280 C100 0.0352 0.0238 0.0165 N15 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 0.014 0.020 0.026 0.034 0.045 0.062 0.094 1.000 Number in group 2905. 2718. 2078. 2743. 2329. 2618. 2511. 2581. 2479. 2545. GooF 0.876 0.944 1.016 1.048 1.046 1.072 1.085 1.043 0.985 1.036 K 0.088 0.991 0.926 0.995 0.983 1.018 1.010 1.009 1.006 1.068 Resolution(A) 0.77 0.80 0.83 0.87 0.92 0.97 1.04 1.14 1.28 1.58 inf Number in group 2567. 2532. 2595. 2509. 2541. 2568. 2531. 2544. 2553. 2567. GooF 0.907 0.900 0.920 0.971 0.978 0.985 0.973 1.048 1.124 1.278 K 1.014 1.029 1.032 1.022 1.028 1.020 1.040 1.049 1.076 1.064 R1 0.266 0.221 0.195 0.171 0.143 0.121 0.092 0.086 0.088 0.071 Recommended weighting scheme: WGHT 0.1085 0.4925 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) 0 6 1 16490.71 38495.51 6.00 0.430 3.73 7 3 7 926.44 492.90 5.55 0.049 1.59 -1 -11 6 549.77 263.54 5.54 0.036 1.69 -7 9 1 143.93 51.50 5.31 0.016 1.24 4 6 12 115.22 305.13 5.29 0.038 1.70 -3 9 5 480.55 247.84 5.15 0.034 1.80 2 10 1 230.94 53.45 5.08 0.016 2.28 -5 17 5 384.03 50.15 5.07 0.016 1.03 -2 10 4 161.00 2.19 4.85 0.003 1.89 -4 8 1 219.00 55.44 4.84 0.016 1.80 3 17 7 101.70 16.77 4.83 0.009 1.33 1 9 13 215.73 96.49 4.80 0.022 1.60 3 -12 6 483.92 1016.76 4.77 0.070 1.37 -3 7 2 578.40 307.80 4.76 0.038 2.19 2 -8 7 2193.08 1325.84 4.75 0.080 1.80 1 19 5 85.26 6.28 4.66 0.005 1.20 -4 -8 8 277.99 137.89 4.58 0.026 1.64 -5 13 1 606.14 147.47 4.57 0.027 1.24 10 -10 10 1016.85 1955.23 4.56 0.097 0.87 7 7 7 311.75 137.61 4.52 0.026 1.56 5 9 4 453.42 49.87 4.52 0.015 1.94 1 -1 14 454.90 250.69 4.52 0.035 1.62 -4 -2 11 920.68 495.75 4.51 0.049 1.62 4 10 2 203.49 78.08 4.50 0.019 2.04 0 18 0 168.14 15.78 4.48 0.009 1.23 2 6 3 244.12 0.04 4.45 0.000 3.46 1 -13 3 190.46 43.16 4.42 0.014 1.55 1 21 17 102.06 439.07 4.40 0.046 0.92 2 2 7 15.67 91.50 4.24 0.021 3.08 -9 4 7 -20.99 67.11 4.23 0.018 1.10 10 -12 6 159.75 21.41 4.22 0.010 0.86 -9 13 14 164.48 449.38 4.21 0.046 0.82 2 6 6 901.02 575.14 4.16 0.053 2.90 6 22 7 205.62 51.89 4.15 0.016 1.01 2 8 7 49.79 165.68 4.15 0.028 2.36 3 7 0 346.66 602.75 4.14 0.054 2.78 2 -2 6 96.73 254.96 4.10 0.035 2.96 4 -8 4 732.94 458.64 4.09 0.047 1.69 -6 -7 4 134.94 315.47 4.06 0.039 1.68 -4 -18 4 215.74 89.57 4.03 0.021 1.17 -7 -1 4 201.01 57.74 4.03 0.017 1.57 -8 8 1 165.05 44.57 4.01 0.015 1.17 -7 5 4 88.76 22.20 3.97 0.010 1.39 -4 -8 14 413.81 144.71 3.94 0.026 1.23 0 8 2 13464.37 22508.67 3.93 0.329 2.79 0 16 4 219.00 83.15 3.92 0.020 1.40 -2 22 5 256.54 5.15 3.91 0.005 0.96 8 6 4 138.35 4.10 3.87 0.004 1.47 1 13 3 339.34 568.13 3.86 0.052 1.77 -2 -4 9 6276.03 4067.09 3.85 0.140 2.07 Bond lengths and angles C1 - Distance Angles C6 1.3835 (0.0040) C2 1.4017 (0.0040) 119.89 (0.24) N1 1.4076 (0.0033) 123.46 (0.24) 116.65 (0.26) C1 - C6 C2 C2 - Distance Angles C3 1.3803 (0.0041) C1 1.4017 (0.0040) 120.10 (0.30) H2 0.9500 119.95 119.95 C2 - C3 C1 C3 - Distance Angles C2 1.3803 (0.0041) C4 1.3869 (0.0049) 120.17 (0.29) H3 0.9500 119.91 119.91 C3 - C2 C4 C4 - Distance Angles C5 1.3797 (0.0049) C3 1.3869 (0.0049) 119.55 (0.27) H4 0.9500 120.23 120.23 C4 - C5 C3 C5 - Distance Angles C4 1.3797 (0.0049) C6 1.3929 (0.0040) 121.10 (0.31) H5 0.9500 119.45 119.45 C5 - C4 C6 C6 - Distance Angles C1 1.3835 (0.0040) C5 1.3929 (0.0040) 119.18 (0.27) H6 0.9500 120.41 120.41 C6 - C1 C5 C7 - Distance Angles O1 1.2278 (0.0032) N1 1.3676 (0.0033) 124.00 (0.23) C8 1.4706 (0.0036) 123.48 (0.23) 112.51 (0.23) C7 - O1 N1 C8 - Distance Angles N2 1.3583 (0.0034) C9 1.3974 (0.0035) 110.51 (0.22) C7 1.4706 (0.0036) 120.56 (0.22) 128.93 (0.24) C8 - N2 C9 C9 - Distance Angles C10 1.3905 (0.0037) C8 1.3974 (0.0035) 106.22 (0.22) Cl1 1.7211 (0.0027) 125.80 (0.20) 127.69 (0.20) C9 - C10 C8 C10 - Distance Angles C9 1.3905 (0.0037) C11 1.3958 (0.0037) 106.74 (0.21) Cl2 1.7284 (0.0024) 124.37 (0.20) 128.89 (0.21) C10 - C9 C11 C11 - Distance Angles N2 1.3661 (0.0033) C10 1.3958 (0.0037) 110.02 (0.23) C12 1.4726 (0.0039) 118.44 (0.23) 131.54 (0.23) C11 - N2 C10 C12 - Distance Angles O2 1.2406 (0.0033) N3 1.3482 (0.0038) 122.77 (0.27) C11 1.4726 (0.0039) 124.05 (0.25) 113.18 (0.23) C12 - O2 N3 C13 - Distance Angles N3 1.4380 (0.0040) C14 1.5231 (0.0047) 111.92 (0.27) H13A 0.9900 109.23 109.23 H13B 0.9900 109.23 109.23 107.92 C13 - N3 C14 H13A C14 - Distance Angles N4 1.4351 (0.0040) C13 1.5231 (0.0047) 111.61 (0.26) H14A 0.9900 109.30 109.30 H14B 0.9900 109.30 109.30 107.96 C14 - N4 C13 H14A C15 - Distance Angles O3 1.2412 (0.0033) N4 1.3505 (0.0037) 122.66 (0.27) C16 1.4649 (0.0039) 124.19 (0.25) 113.15 (0.22) C15 - O3 N4 C16 - Distance Angles N5 1.3716 (0.0033) C17 1.4065 (0.0037) 109.38 (0.24) C15 1.4649 (0.0039) 119.37 (0.22) 131.24 (0.23) C16 - N5 C17 C17 - Distance Angles C18 1.3864 (0.0037) C16 1.4065 (0.0037) 106.76 (0.21) Cl3 1.7278 (0.0025) 124.57 (0.21) 128.64 (0.21) C17 - C18 C16 C18 - Distance Angles C17 1.3864 (0.0037) C19 1.4009 (0.0035) 106.69 (0.22) Cl4 1.7228 (0.0027) 125.50 (0.20) 127.63 (0.20) C18 - C17 C19 C19 - Distance Angles N5 1.3578 (0.0034) C18 1.4009 (0.0035) 110.14 (0.22) C20 1.4654 (0.0036) 120.66 (0.22) 129.20 (0.24) C19 - N5 C18 C20 - Distance Angles O4 1.2313 (0.0032) N6 1.3678 (0.0033) 123.94 (0.23) C19 1.4654 (0.0036) 123.93 (0.23) 112.13 (0.23) C20 - O4 N6 C21 - Distance Angles C22 1.3794 (0.0041) C26 1.4049 (0.0042) 119.85 (0.25) N6 1.4088 (0.0034) 124.27 (0.25) 115.87 (0.27) C21 - C22 C26 C22 - Distance Angles C21 1.3794 (0.0042) C23 1.3894 (0.0041) 119.69 (0.28) H22 0.9500 120.15 120.15 C22 - C21 C23 C23 - Distance Angles C24 1.3765 (0.0051) C22 1.3894 (0.0041) 120.61 (0.33) H23 0.9500 119.69 119.69 C23 - C24 C22 C24 - Distance Angles C25 1.3732 (0.0052) C23 1.3765 (0.0051) 120.26 (0.28) H24 0.9500 119.87 119.87 C24 - C25 C23 C25 - Distance Angles C24 1.3732 (0.0052) C26 1.3934 (0.0044) 120.15 (0.31) H25 0.9500 119.92 119.92 C25 - C24 C26 C26 - Distance Angles C25 1.3934 (0.0044) C21 1.4049 (0.0042) 119.43 (0.32) H26 0.9500 120.28 120.28 C26 - C25 C21 N1 - Distance Angles C7 1.3676 (0.0033) C1 1.4076 (0.0033) 128.41 (0.25) H1N 0.7949 (0.0376) 111.92 (2.34) 117.96 (2.37) N1 - C7 C1 N2 - Distance Angles C8 1.3583 (0.0034) C11 1.3661 (0.0033) 106.50 (0.21) N2 - C8 N3 - Distance Angles C12 1.3482 (0.0038) C13 1.4380 (0.0040) 125.41 (0.26) H3N 0.8549 (0.0389) 116.06 (2.63) 118.43 (2.62) N3 - C12 C13 N4 - Distance Angles C15 1.3505 (0.0037) C14 1.4351 (0.0040) 125.15 (0.25) H4N 0.9216 (0.0347) 115.23 (2.13) 119.44 (2.14) N4 - C15 C14 N5 - Distance Angles C19 1.3578 (0.0034) C16 1.3716 (0.0033) 107.02 (0.21) N5 - C19 N6 - Distance Angles C20 1.3678 (0.0033) C21 1.4088 (0.0034) 128.91 (0.26) H6N 0.8496 (0.0396) 112.47 (2.27) 116.91 (2.29) N6 - C20 C21 O1 - Distance Angles C7 1.2278 (0.0032) O1 - O2 - Distance Angles C12 1.2406 (0.0033) O2 - O3 - Distance Angles C15 1.2412 (0.0033) O3 - O4 - Distance Angles C20 1.2313 (0.0032) O4 - Cl1 - Distance Angles C9 1.7211 (0.0027) Cl1 - Cl2 - Distance Angles C10 1.7284 (0.0024) Cl2 - Cl3 - Distance Angles C17 1.7278 (0.0025) Cl3 - Cl4 - Distance Angles C18 1.7228 (0.0027) Cl4 - C27 - Distance Angles C32 1.3853 (0.0041) C28 1.3992 (0.0039) 120.15 (0.24) N7 1.4085 (0.0034) 124.02 (0.24) 115.83 (0.27) C27 - C32 C28 C28 - Distance Angles C29 1.3900 (0.0043) C27 1.3992 (0.0039) 119.42 (0.31) H28 0.9500 120.29 120.29 C28 - C29 C27 C29 - Distance Angles C30 1.3788 (0.0050) C28 1.3900 (0.0043) 120.33 (0.29) H29 0.9500 119.83 119.83 C29 - C30 C28 C30 - Distance Angles C31 1.3768 (0.0047) C29 1.3788 (0.0050) 120.05 (0.26) H30 0.9500 119.98 119.98 C30 - C31 C29 C31 - Distance Angles C30 1.3768 (0.0047) C32 1.3916 (0.0039) 120.69 (0.31) H31 0.9500 119.65 119.65 C31 - C30 C32 C32 - Distance Angles C27 1.3853 (0.0041) C31 1.3916 (0.0039) 119.36 (0.27) H32 0.9500 120.32 120.32 C32 - C27 C31 C33 - Distance Angles O5 1.2305 (0.0032) N7 1.3717 (0.0033) 123.79 (0.24) C34 1.4649 (0.0036) 123.85 (0.23) 112.34 (0.23) C33 - O5 N7 C34 - Distance Angles N8 1.3518 (0.0035) C35 1.3993 (0.0035) 110.79 (0.22) C33 1.4649 (0.0036) 120.77 (0.22) 128.41 (0.24) C34 - N8 C35 C35 - Distance Angles C36 1.3896 (0.0038) C34 1.3993 (0.0035) 106.13 (0.23) Cl5 1.7213 (0.0027) 125.81 (0.20) 127.80 (0.20) C35 - C36 C34 C36 - Distance Angles C35 1.3896 (0.0038) C37 1.4048 (0.0037) 106.79 (0.22) Cl6 1.7256 (0.0025) 124.29 (0.21) 128.89 (0.21) C36 - C35 C37 C37 - Distance Angles N8 1.3700 (0.0034) C36 1.4048 (0.0037) 109.53 (0.24) C38 1.4666 (0.0040) 119.07 (0.23) 131.39 (0.23) C37 - N8 C36 C38 - Distance Angles O6 1.2437 (0.0034) N9 1.3483 (0.0040) 122.73 (0.28) C37 1.4666 (0.0040) 124.17 (0.26) 113.10 (0.24) C38 - O6 N9 C39 - Distance Angles N9 1.4399 (0.0042) C40 1.5174 (0.0049) 112.16 (0.29) H39A 0.9900 109.17 109.17 H39B 0.9900 109.17 109.17 107.88 C39 - N9 C40 H39A C40 - Distance Angles N10 1.4403 (0.0042) C39 1.5174 (0.0049) 111.46 (0.28) H40A 0.9900 109.33 109.33 H40B 0.9900 109.33 109.33 107.98 C40 - N10 C39 H40A C41 - Distance Angles O7 1.2452 (0.0034) N10 1.3516 (0.0040) 122.46 (0.28) C42 1.4690 (0.0040) 124.62 (0.26) 112.91 (0.24) C41 - O7 N10 C42 - Distance Angles N11 1.3619 (0.0034) C43 1.3991 (0.0038) 109.89 (0.24) C41 1.4690 (0.0040) 118.63 (0.24) 131.47 (0.24) C42 - N11 C43 C43 - Distance Angles C44 1.3985 (0.0038) C42 1.3991 (0.0038) 106.79 (0.22) Cl7 1.7261 (0.0025) 124.14 (0.21) 129.04 (0.22) C43 - C44 C42 C44 - Distance Angles C45 1.3948 (0.0036) C43 1.3985 (0.0038) 105.72 (0.23) Cl8 1.7190 (0.0027) 128.32 (0.20) 125.67 (0.20) C44 - C45 C43 C45 - Distance Angles N11 1.3575 (0.0035) C44 1.3948 (0.0036) 110.92 (0.22) C46 1.4690 (0.0036) 120.74 (0.23) 128.33 (0.24) C45 - N11 C44 C46 - Distance Angles O8 1.2285 (0.0033) N12 1.3670 (0.0034) 123.94 (0.24) C45 1.4690 (0.0036) 123.75 (0.23) 112.30 (0.24) C46 - O8 N12 C47 - Distance Angles C48 1.3848 (0.0042) C52 1.3987 (0.0041) 120.03 (0.24) N12 1.4128 (0.0034) 123.72 (0.25) 116.24 (0.27) C47 - C48 C52 C48 - Distance Angles C47 1.3848 (0.0042) C49 1.3909 (0.0041) 119.38 (0.28) H48 0.9500 120.31 120.31 C48 - C47 C49 C49 - Distance Angles C50 1.3869 (0.0048) C48 1.3909 (0.0041) 120.61 (0.32) H49 0.9500 119.70 119.70 C49 - C50 C48 C50 - Distance Angles C51 1.3748 (0.0049) C49 1.3869 (0.0048) 119.82 (0.27) H50 0.9500 120.09 120.09 C50 - C51 C49 C51 - Distance Angles C50 1.3748 (0.0049) C52 1.3865 (0.0041) 120.45 (0.29) H51 0.9500 119.77 119.77 C51 - C50 C52 C52 - Distance Angles C51 1.3865 (0.0041) C47 1.3987 (0.0041) 119.70 (0.31) H52 0.9500 120.15 120.15 C52 - C51 C47 N7 - Distance Angles C33 1.3717 (0.0033) C27 1.4085 (0.0034) 128.64 (0.26) H7N 0.7947 (0.0360) 113.12 (2.21) 117.57 (2.20) N7 - C33 C27 N8 - Distance Angles C34 1.3518 (0.0035) C37 1.3700 (0.0034) 106.74 (0.21) N8 - C34 N9 - Distance Angles C38 1.3483 (0.0040) C39 1.4399 (0.0043) 125.98 (0.28) H9N 0.8895 (0.0412) 111.61 (2.65) 122.35 (2.65) N9 - C38 C39 N10 - Distance Angles C41 1.3516 (0.0040) C40 1.4403 (0.0042) 125.29 (0.28) H10N 0.8781 (0.0414) 112.10 (2.66) 121.33 (2.69) N10 - C41 C40 N11 - Distance Angles C45 1.3575 (0.0035) C42 1.3619 (0.0034) 106.63 (0.22) N11 - C45 N12 - Distance Angles C46 1.3670 (0.0034) C47 1.4128 (0.0034) 128.60 (0.26) H12N 0.7986 (0.0380) 109.80 (2.34) 120.27 (2.36) N12 - C46 C47 O5 - Distance Angles C33 1.2305 (0.0033) O5 - O6 - Distance Angles C38 1.2437 (0.0034) O6 - O7 - Distance Angles C41 1.2452 (0.0034) O7 - O8 - Distance Angles C46 1.2285 (0.0033) O8 - Cl5 - Distance Angles C35 1.7213 (0.0027) Cl5 - Cl6 - Distance Angles C36 1.7256 (0.0025) Cl6 - Cl7 - Distance Angles C43 1.7261 (0.0025) Cl7 - Cl8 - Distance Angles C44 1.7190 (0.0027) Cl8 - C69 - Distance Angles C70 1.5149 (0.0039) N14 1.5317 (0.0033) 115.05 (0.22) H69A 0.9900 108.51 108.51 H69B 0.9900 108.51 108.51 107.52 C69 - C70 N14 H69A C70 - Distance Angles C69 1.5149 (0.0039) C71 1.5190 (0.0037) 111.04 (0.23) H70A 0.9900 109.43 109.43 H70B 0.9900 109.43 109.43 108.03 C70 - C69 C71 H70A C71 - Distance Angles C72 1.5095 (0.0043) C70 1.5190 (0.0037) 112.73 (0.25) H71A 0.9900 109.05 109.05 H71B 0.9900 109.05 109.05 107.81 C71 - C72 C70 H71A C72 - Distance Angles C71 1.5095 (0.0043) H72A 0.9800 109.47 H72B 0.9800 109.47 109.47 H72C 0.9800 109.47 109.47 109.47 C72 - C71 H72A H72B C73 - Distance Angles C74 1.5107 (0.0047) N14 1.5137 (0.0036) 115.57 (0.23) H73A 0.9900 108.39 108.39 H73B 0.9900 108.39 108.39 107.45 C73 - C74 N14 H73A C74 - Distance Angles C73 1.5107 (0.0047) C75 1.5157 (0.0045) 111.33 (0.28) H74A 0.9900 109.36 109.36 H74B 0.9900 109.36 109.36 107.99 C74 - C73 C75 H74A C75 - Distance Angles C76'_b 1.4442 (0.0202) C74 1.5157 (0.0045) 114.43 (0.84) C76_a 1.7314 (0.0686) 15.98 (2.66) 108.63 (1.65) H75A_a 0.9900 118.60 109.97 109.97 H75B_a 0.9900 94.07 109.97 109.96 108.35 C75 - C76'_b C74 C76_a H75A_a C76_a - Distance Angles C75 1.7314 (0.0684) H76A_a 0.9800 109.47 H76B_a 0.9800 109.47 109.47 H76C_a 0.9800 109.47 109.47 109.47 C76_a - C75 H76A_a H76B_a C76'_b - Distance Angles C75 1.4442 (0.0201) H76D_b 0.9800 109.47 H76E_b 0.9800 109.47 109.47 H76F_b 0.9800 109.47 109.47 109.47 C76'_b - C75 H76D_b H76E_b C77 - Distance Angles C78 1.5103 (0.0043) N14 1.5238 (0.0036) 114.42 (0.22) H77A 0.9900 108.66 108.66 H77B 0.9900 108.66 108.66 107.60 C77 - C78 N14 H77A C78 - Distance Angles C77 1.5103 (0.0043) C79 1.5295 (0.0040) 112.03 (0.24) H78A 0.9900 109.20 109.20 H78B 0.9900 109.20 109.20 107.90 C78 - C77 C79 H78A C79 - Distance Angles C80 1.5191 (0.0049) C78 1.5295 (0.0040) 111.35 (0.25) H79A 0.9900 109.36 109.36 H79B 0.9900 109.36 109.36 107.99 C79 - C80 C78 H79A C80 - Distance Angles C79 1.5191 (0.0049) H80A 0.9800 109.47 H80B 0.9800 109.47 109.47 H80C 0.9800 109.47 109.47 109.47 C80 - C79 H80A H80B C81 - Distance Angles C82 1.5214 (0.0038) N14 1.5230 (0.0034) 115.51 (0.22) H81A 0.9900 108.40 108.40 H81B 0.9900 108.40 108.40 107.46 C81 - C82 N14 H81A C82 - Distance Angles C83 1.5134 (0.0041) C81 1.5214 (0.0038) 110.32 (0.24) H82A 0.9900 109.59 109.59 H82B 0.9900 109.59 109.59 108.12 C82 - C83 C81 H82A C83 - Distance Angles C84 1.5084 (0.0043) C82 1.5134 (0.0041) 114.49 (0.26) H83A 0.9900 108.64 108.64 H83B 0.9900 108.64 108.64 107.59 C83 - C84 C82 H83A C84 - Distance Angles C83 1.5084 (0.0043) H84A 0.9800 109.47 H84B 0.9800 109.47 109.47 H84C 0.9800 109.47 109.47 109.47 C84 - C83 H84A H84B N14 - Distance Angles C73 1.5137 (0.0036) C81 1.5230 (0.0034) 111.16 (0.22) C77 1.5238 (0.0036) 107.23 (0.20) 110.30 (0.23) C69 1.5317 (0.0033) 110.67 (0.22) 107.31 (0.20) 110.20 (0.21) N14 - C73 C81 C77 C53 - Distance Angles C54 1.5029 (0.0052) N13 1.5144 (0.0040) 115.84 (0.25) H53A 0.9900 108.32 108.32 H53B 0.9900 108.32 108.32 107.42 C53 - C54 N13 H53A C54 - Distance Angles C53 1.5029 (0.0052) C55 1.5192 (0.0047) 111.13 (0.28) H54A 0.9900 109.41 109.41 H54B 0.9900 109.41 109.41 108.02 C54 - C53 C55 H54A C55 - Distance Angles C56 1.5013 (0.0059) C54 1.5192 (0.0047) 112.83 (0.31) H55A 0.9900 109.02 109.02 H55B 0.9900 109.02 109.02 107.80 C55 - C56 C54 H55A C56 - Distance Angles C55 1.5013 (0.0059) H56A 0.9800 109.47 H56B 0.9800 109.47 109.47 H56C 0.9800 109.47 109.47 109.47 C56 - C55 H56A H56B C57 - Distance Angles N13 1.5215 (0.0035) C58 1.5335 (0.0038) 115.32 (0.22) H57A 0.9900 108.45 108.45 H57B 0.9900 108.45 108.45 107.48 C57 - N13 C58 H57A C58 - Distance Angles C59 1.5186 (0.0040) C57 1.5335 (0.0038) 109.23 (0.23) H58A 0.9900 109.83 109.83 H58B 0.9900 109.83 109.83 108.27 C58 - C59 C57 H58A C59 - Distance Angles C58 1.5186 (0.0040) C60 1.5197 (0.0041) 112.75 (0.25) H59A 0.9900 109.04 109.04 H59B 0.9900 109.04 109.04 107.81 C59 - C58 C60 H59A C60 - Distance Angles C59 1.5197 (0.0041) H60A 0.9800 109.47 H60B 0.9800 109.47 109.47 H60C 0.9800 109.47 109.47 109.47 C60 - C59 H60A H60B C61 - Distance Angles C62 1.5099 (0.0050) N13 1.5225 (0.0041) 115.21 (0.24) H61A 0.9900 108.47 108.47 H61B 0.9900 108.47 108.47 107.50 C61 - C62 N13 H61A C62 - Distance Angles C61 1.5099 (0.0050) C63 1.5440 (0.0050) 110.93 (0.29) H62A 0.9900 109.45 109.45 H62B 0.9900 109.45 109.45 108.04 C62 - C61 C63 H62A C63 - Distance Angles C64 1.4817 (0.0067) C62 1.5440 (0.0050) 112.66 (0.34) H63A 0.9900 109.06 109.06 H63B 0.9900 109.06 109.06 107.82 C63 - C64 C62 H63A C64 - Distance Angles C63 1.4817 (0.0067) H64A 0.9800 109.47 H64B 0.9800 109.47 109.47 H64C 0.9800 109.47 109.47 109.47 C64 - C63 H64A H64B C65 - Distance Angles C66 1.5288 (0.0040) N13 1.5352 (0.0033) 114.19 (0.22) H65A 0.9900 108.71 108.71 H65B 0.9900 108.71 108.71 107.62 C65 - C66 N13 H65A C66 - Distance Angles C67 1.5273 (0.0039) C65 1.5288 (0.0040) 109.59 (0.24) H66A 0.9900 109.75 109.75 H66B 0.9900 109.75 109.75 108.22 C66 - C67 C65 H66A C67 - Distance Angles C68 1.5257 (0.0043) C66 1.5273 (0.0039) 111.98 (0.26) H67A 0.9900 109.22 109.22 H67B 0.9900 109.22 109.22 107.91 C67 - C68 C66 H67A C68 - Distance Angles C67 1.5257 (0.0043) H68A 0.9800 109.47 H68B 0.9800 109.47 109.47 H68C 0.9800 109.47 109.47 109.47 C68 - C67 H68A H68B N13 - Distance Angles C53 1.5144 (0.0040) C57 1.5215 (0.0035) 110.98 (0.24) C61 1.5225 (0.0041) 106.98 (0.23) 111.22 (0.25) C65 1.5352 (0.0033) 110.65 (0.24) 106.85 (0.20) 110.21 (0.23) N13 - C53 C57 C61 C101 - Distance Angles N16 1.5117 (0.0041) C102 1.5205 (0.0051) 116.35 (0.25) H10A 0.9900 108.20 108.20 H10B 0.9900 108.20 108.20 107.35 C101 - N16 C102 H10A C102 - Distance Angles C103 1.5111 (0.0050) C101 1.5205 (0.0051) 111.62 (0.29) H10C 0.9900 109.30 109.30 H10D 0.9900 109.30 109.30 107.95 C102 - C103 C101 H10C C103 - Distance Angles C104 1.5103 (0.0059) C102 1.5111 (0.0050) 114.10 (0.33) H10E 0.9900 108.73 108.73 H10F 0.9900 108.73 108.73 107.64 C103 - C104 C102 H10E C104 - Distance Angles C103 1.5103 (0.0059) H10G 0.9800 109.47 H10H 0.9800 109.47 109.47 H10I 0.9800 109.47 109.47 109.47 C104 - C103 H10G H10H C105 - Distance Angles N16 1.5219 (0.0035) C106 1.5253 (0.0038) 114.96 (0.22) H10J 0.9900 108.53 108.53 H10K 0.9900 108.53 108.53 107.53 C105 - N16 C106 H10J C106 - Distance Angles C107 1.5222 (0.0039) C105 1.5253 (0.0038) 109.58 (0.23) H10L 0.9900 109.75 109.75 H10M 0.9900 109.75 109.75 108.22 C106 - C107 C105 H10L C107 - Distance Angles C108 1.5171 (0.0041) C106 1.5222 (0.0039) 112.96 (0.25) H10N 0.9900 108.99 108.99 H10O 0.9900 108.99 108.99 107.78 C107 - C108 C106 H10N C108 - Distance Angles C107 1.5171 (0.0041) H10P 0.9800 109.47 H10Q 0.9800 109.47 109.47 H10R 0.9800 109.47 109.47 109.47 C108 - C107 H10P H10Q C109 - Distance Angles C110 1.5185 (0.0042) N16 1.5324 (0.0032) 114.88 (0.23) H10S 0.9900 108.55 108.55 H10T 0.9900 108.55 108.55 107.54 C109 - C110 N16 H10S C110 - Distance Angles C111 1.5070 (0.0041) C109 1.5185 (0.0042) 111.49 (0.27) H11A 0.9900 109.33 109.33 H11B 0.9900 109.33 109.33 107.97 C110 - C111 C109 H11A C111 - Distance Angles C112 1.5046 (0.0047) C110 1.5070 (0.0042) 114.52 (0.29) H11C 0.9900 108.63 108.63 H11D 0.9900 108.63 108.63 107.58 C111 - C112 C110 H11C C112 - Distance Angles C111 1.5046 (0.0047) H11E 0.9800 109.47 H11F 0.9800 109.47 109.47 H11G 0.9800 109.47 109.47 109.47 C112 - C111 H11E H11F C113 - Distance Angles C114 1.4949 (0.0059) N16 1.5253 (0.0038) 114.66 (0.27) H11H 0.9900 108.60 108.60 H11I 0.9900 108.60 108.60 107.56 C113 - C114 N16 H11H C114 - Distance Angles C113 1.4949 (0.0059) C115 1.5245 (0.0052) 110.34 (0.43) H11J 0.9900 109.58 109.59 H11K 0.9900 109.59 109.58 108.12 C114 - C113 C115 H11J C115 - Distance Angles C116 1.1891 (0.0080) C114 1.5245 (0.0052) 124.62 (0.56) H11L 0.9900 106.17 106.17 H11M 0.9900 106.17 106.17 106.36 C115 - C116 C114 H11L C116 - Distance Angles C115 1.1891 (0.0080) H11L 0.9800 109.47 H11M 0.9800 109.47 109.47 H11N 0.9800 109.47 109.47 109.47 C116 - C115 H11L H11M N16 - Distance Angles C101 1.5117 (0.0042) C105 1.5219 (0.0035) 111.61 (0.23) C113 1.5253 (0.0038) 106.46 (0.24) 110.74 (0.24) C109 1.5324 (0.0032) 110.81 (0.24) 106.94 (0.20) 110.33 (0.23) N16 - C101 C105 C113 C85 - Distance Angles N15 1.5229 (0.0034) C86 1.5229 (0.0041) 117.13 (0.23) H85A 0.9900 108.02 108.02 H85B 0.9900 108.02 108.02 107.25 C85 - N15 C86 H85A C86 - Distance Angles C87 1.4987 (0.0048) C85 1.5229 (0.0041) 116.00 (0.26) H86A 0.9900 108.28 108.28 H86B 0.9900 108.28 108.28 107.40 C86 - C87 C85 H86A C87 - Distance Angles C86 1.4987 (0.0048) C88 1.5567 (0.0049) 111.32 (0.29) H87A 0.9900 109.37 109.37 H87B 0.9900 109.37 109.37 107.99 C87 - C86 C88 H87A C88 - Distance Angles C87 1.5567 (0.0050) H88A 0.9800 109.47 H88B 0.9800 109.47 109.47 H88C 0.9800 109.47 109.47 109.47 C88 - C87 H88A H88B C89 - Distance Angles N15 1.5257 (0.0036) C90 1.5267 (0.0041) 116.04 (0.22) H89A 0.9900 108.28 108.28 H89B 0.9900 108.28 108.28 107.39 C89 - N15 C90 H89A C90 - Distance Angles C91 1.5150 (0.0044) C89 1.5267 (0.0041) 110.51 (0.24) H90A 0.9900 109.55 109.55 H90B 0.9900 109.55 109.55 108.10 C90 - C91 C89 H90A C91 - Distance Angles C90 1.5150 (0.0044) C92 1.5231 (0.0047) 113.26 (0.28) H91A 0.9900 108.92 108.92 H91B 0.9900 108.92 108.92 107.74 C91 - C90 C92 H91A C92 - Distance Angles C91 1.5231 (0.0047) H92A 0.9800 109.47 H92B 0.9800 109.47 109.47 H92C 0.9800 109.47 109.47 109.47 C92 - C91 H92A H92B C93 - Distance Angles C94 1.5186 (0.0040) N15 1.5270 (0.0034) 115.74 (0.22) H93A 0.9900 108.35 108.35 H93B 0.9900 108.35 108.35 107.43 C93 - C94 N15 H93A C94 - Distance Angles C95 1.5183 (0.0038) C93 1.5186 (0.0040) 109.87 (0.23) H94A 0.9900 109.69 109.69 H94B 0.9900 109.69 109.69 108.18 C94 - C95 C93 H94A C95 - Distance Angles C96 1.5049 (0.0046) C94 1.5183 (0.0038) 113.49 (0.25) H95A 0.9900 108.87 108.87 H95B 0.9900 108.87 108.87 107.71 C95 - C96 C94 H95A C96 - Distance Angles C95 1.5049 (0.0046) H96A 0.9800 109.47 H96B 0.9800 109.47 109.47 H96C 0.9800 109.47 109.47 109.47 C96 - C95 H96A H96B C97 - Distance Angles C98 1.5136 (0.0043) N15 1.5180 (0.0035) 114.70 (0.23) H97A 0.9900 108.59 108.59 H97B 0.9900 108.59 108.59 107.56 C97 - C98 N15 H97A C98 - Distance Angles C97 1.5136 (0.0043) C99 1.5155 (0.0041) 109.70 (0.26) H98A 0.9900 109.73 109.73 H98B 0.9900 109.73 109.73 108.21 C98 - C97 C99 H98A C99 - Distance Angles C100 1.5133 (0.0049) C98 1.5155 (0.0041) 111.83 (0.29) H99A 0.9900 109.25 109.25 H99B 0.9900 109.25 109.25 107.93 C99 - C100 C98 H99A C100 - Distance Angles C99 1.5133 (0.0049) H10U 0.9800 109.47 H10V 0.9800 109.47 109.47 H10W 0.9800 109.47 109.47 109.47 C100 - C99 H10U H10V N15 - Distance Angles C97 1.5180 (0.0035) C85 1.5229 (0.0034) 112.32 (0.23) C89 1.5257 (0.0036) 105.80 (0.20) 111.38 (0.21) C93 1.5270 (0.0034) 110.92 (0.21) 105.45 (0.20) 111.08 (0.23) N15 - C97 C85 C89 FMAP and GRID set by program FMAP 2 3 106 GRID -0.971 -2 -1 0.971 2 1 R1 = 0.1280 for 25507 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.79 at 0.8515 0.3839 0.0479 [ 0.73 A from CL4 ] Deepest hole -0.55 at 0.6521 0.1573 0.5250 [ 0.87 A from CL1 ] Mean = 0.00, Rms deviation from mean = 0.08 e/A^3, Highest memory used = 15550 /159307 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.1485 -0.3839 0.9521 1.00000 0.05 0.79 0.73 CL4 1.77 C18 2.55 H92C 2.70 C17 Q2 1 0.4599 0.5086 0.2454 1.00000 0.05 0.71 0.48 C115 0.54 H11M 1.20 H11L 1.49 C116 Q3 1 -0.0741 0.4425 0.1763 1.00000 0.05 0.62 1.15 C87 1.22 C88 1.23 H88C 1.44 H86B Q4 1 0.1805 0.3378 0.7634 1.00000 0.05 0.58 0.79 H63B 1.09 C63 1.42 C64 1.60 H64A Q5 1 0.3925 -0.3884 0.8645 1.00000 0.05 0.54 0.65 CL3 1.86 C17 2.22 H94A 2.37 H89A Q6 1 0.6646 0.1588 0.5719 1.00000 0.05 0.50 0.80 CL1 2.17 C9 2.36 H83A 2.51 H83B Q7 1 -0.0189 0.0403 0.7000 1.00000 0.05 0.50 0.78 C78 0.80 C77 1.30 H78B 1.43 H77B Q8 1 0.5034 0.5721 0.2343 1.00000 0.05 0.45 0.34 C116 0.69 H11N 1.04 H11M 1.25 H11L Q9 1 0.2773 0.2166 0.8054 1.00000 0.05 0.44 0.72 C62 0.82 C61 1.33 H62A 1.38 H62B Q10 1 0.5575 0.5108 0.2459 1.00000 0.05 0.44 0.75 C115 0.87 H11L 1.43 C114 1.44 C116 Shortest distances between peaks (including symmetry equivalents) 2 10 1.18 8 10 1.39 2 8 1.65 4 9 2.79 Time profile in seconds ----------------------- 0.22: Read and process instructions 0.00: Fit rigid groups 0.05: Interpret restraints etc. 0.00: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.06: Analyse other restraints etc. 1.37: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.28: Set up l.s. refinement 0.00: Generate idealized H-atoms 35.72: Structure factors and derivatives 509.68: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.05: Apply other restraints 157.31: Solve l.s. equations 0.00: Generate HTAB table 0.19: Other dependent quantities, CIF, tables 1.04: Analysis of variance 0.33: Merge reflections for Fourier and .fcf 0.38: Fourier summations 0.88: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 11:00:06 Total elapsed time: 708.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++