+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 04src0794 started at 15:56:45 on 14-Oct-2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04src0794 in P2(1)2(1)2(1) CELL 0.71073 13.6480 17.3481 33.7341 90.000 90.000 90.000 ZERR 16.00 0.0031 0.0030 0.0079 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O P CL UNIT 176 368 64 96 48 32 V = 7987.12 F(000) = 3904.0 Mu = 0.60 mm-1 Cell Wt = 7538.30 Rho = 1.567 MERG 2 OMIT -3.00 55.00 OMIT 0 0 6 OMIT 0 12 9 OMIT 7 0 7 OMIT 0 12 15 OMIT -3 6 3 OMIT 3 6 3 OMIT 5 0 2 OMIT -6 6 12 TWIN BASF 0.38563 EXTI 0.00007 FMAP 2 PLAN 10 SIZE 0.01 0.12 0.42 ACTA BOND $H WGHT 0.05530 2.55460 L.S. 4 TEMP -153.00 FVAR 0.17450 C1 1 0.889726 0.302814 0.205484 11.00000 0.02951 0.02058 = 0.07074 -0.00661 0.00804 -0.00446 AFIX 23 H1A 2 0.914061 0.249198 0.207500 11.00000 -1.20000 H1B 2 0.844524 0.305529 0.182574 11.00000 -1.20000 AFIX 0 C2 1 0.834881 0.322907 0.242537 11.00000 0.03459 0.03328 = 0.05573 0.00853 0.00996 -0.00091 AFIX 23 H2A 2 0.879489 0.319924 0.265628 11.00000 -1.20000 H2B 2 0.780946 0.285605 0.246675 11.00000 -1.20000 AFIX 0 C3 1 0.793895 0.402695 0.239209 11.00000 0.02258 0.03670 = 0.03288 0.00811 0.00381 -0.00186 AFIX 23 H3A 2 0.746868 0.404518 0.216884 11.00000 -1.20000 H3B 2 0.757744 0.415375 0.263802 11.00000 -1.20000 AFIX 0 C4 1 1.250554 0.610324 0.152016 11.00000 0.03710 0.02539 = 0.02748 0.00444 0.00061 -0.01315 AFIX 23 H4A 2 1.275731 0.648548 0.171280 11.00000 -1.20000 H4B 2 1.206991 0.637430 0.133139 11.00000 -1.20000 AFIX 0 C5 1 1.333500 0.574838 0.130282 11.00000 0.02091 0.04035 = 0.03459 0.01559 -0.00367 -0.01261 AFIX 23 H5A 2 1.376890 0.615628 0.119648 11.00000 -1.20000 H5B 2 1.372359 0.542213 0.148519 11.00000 -1.20000 AFIX 0 C6 1 1.372598 0.503473 0.073337 11.00000 0.03577 0.04733 = 0.03247 0.01843 0.01548 0.01423 AFIX 23 H6A 2 1.424641 0.478034 0.089046 11.00000 -1.20000 H6B 2 1.401933 0.547773 0.059146 11.00000 -1.20000 AFIX 0 C7 1 1.329963 0.447534 0.044132 11.00000 0.05016 0.03815 = 0.03671 0.01002 0.02062 0.02096 AFIX 23 H7A 2 1.383478 0.421825 0.029377 11.00000 -1.20000 H7B 2 1.292349 0.407445 0.058437 11.00000 -1.20000 AFIX 0 C8 1 1.213624 0.435311 -0.006999 11.00000 0.05176 0.02610 = 0.04862 -0.01835 0.02603 -0.00855 AFIX 23 H8A 2 1.183521 0.394371 0.009423 11.00000 -1.20000 H8B 2 1.257606 0.410567 -0.026561 11.00000 -1.20000 AFIX 0 C9 1 1.135508 0.479714 -0.028038 11.00000 0.04634 0.04310 = 0.02768 -0.01105 0.02034 -0.01156 AFIX 23 H9A 2 1.167069 0.514332 -0.047564 11.00000 -1.20000 H9B 2 1.093964 0.443002 -0.042948 11.00000 -1.20000 AFIX 0 C10 1 1.040284 0.485230 0.030794 11.00000 0.03615 0.02815 = 0.03093 0.00449 0.01112 -0.00633 AFIX 23 H10A 2 1.095129 0.476166 0.049426 11.00000 -1.20000 H10B 2 1.012658 0.434707 0.022965 11.00000 -1.20000 AFIX 0 C11 1 0.963496 0.533348 0.050028 11.00000 0.04024 0.05569 = 0.01875 0.00874 0.00440 0.00708 AFIX 23 H11A 2 0.991349 0.583401 0.058496 11.00000 -1.20000 H11B 2 0.909148 0.543345 0.031283 11.00000 -1.20000 AFIX 0 C12 1 -0.098690 0.442117 0.694264 11.00000 0.07533 0.02066 = 0.44733 0.07560 -0.10267 -0.02268 AFIX 23 H12A 2 -0.069336 0.494291 0.694813 11.00000 -1.20000 H12B 2 -0.146494 0.440272 0.672211 11.00000 -1.20000 AFIX 0 C13 1 -0.148604 0.427551 0.731362 11.00000 0.06974 0.09479 = 0.39992 -0.17899 -0.10335 0.04509 AFIX 23 H13A 2 -0.197785 0.468589 0.735830 11.00000 -1.20000 H13B 2 -0.100433 0.430037 0.753266 11.00000 -1.20000 AFIX 0 C14 1 -0.196685 0.354102 0.732355 11.00000 0.03068 0.16591 = 0.06442 -0.06139 -0.00874 0.03951 AFIX 23 H14A 2 -0.247745 0.352327 0.711530 11.00000 -1.20000 H14B 2 -0.229153 0.347190 0.758357 11.00000 -1.20000 AFIX 0 C15 1 0.254428 0.138873 0.644701 11.00000 0.02489 0.02332 = 0.01903 0.00010 0.00230 0.01128 AFIX 23 H15A 2 0.211514 0.111745 0.625591 11.00000 -1.20000 H15B 2 0.284931 0.099969 0.662271 11.00000 -1.20000 AFIX 0 C16 1 0.330998 0.181957 0.623274 11.00000 0.02293 0.02950 = 0.02063 0.00111 -0.00147 0.00390 AFIX 23 H16A 2 0.368892 0.213816 0.642189 11.00000 -1.20000 H16B 2 0.376660 0.145412 0.610359 11.00000 -1.20000 AFIX 0 C17 1 0.359137 0.268067 0.569707 11.00000 0.02245 0.03543 = 0.02459 -0.00272 0.00514 -0.00661 AFIX 23 H17A 2 0.397707 0.229204 0.554930 11.00000 -1.20000 H17B 2 0.404619 0.298097 0.586564 11.00000 -1.20000 AFIX 0 C18 1 0.308327 0.320190 0.541504 11.00000 0.04340 0.02691 = 0.01791 -0.00570 0.00174 -0.00467 AFIX 23 H18A 2 0.260126 0.352377 0.555890 11.00000 -1.20000 H18B 2 0.356482 0.354790 0.528655 11.00000 -1.20000 AFIX 0 C19 1 0.201304 0.321640 0.486783 11.00000 0.03728 0.03152 = 0.02232 0.00615 0.00815 0.00777 AFIX 23 H19A 2 0.243404 0.348768 0.467379 11.00000 -1.20000 H19B 2 0.165155 0.360676 0.502416 11.00000 -1.20000 AFIX 0 C20 1 0.130137 0.269332 0.465470 11.00000 0.03269 0.03348 = 0.02377 0.00598 0.00350 0.00924 AFIX 23 H20A 2 0.086048 0.301566 0.449090 11.00000 -1.20000 H20B 2 0.167637 0.235693 0.447254 11.00000 -1.20000 AFIX 0 C21 1 0.032729 0.260675 0.523849 11.00000 0.05080 0.03654 = 0.02645 -0.00136 0.01481 0.00512 AFIX 23 H21A 2 -0.001368 0.308169 0.515223 11.00000 -1.20000 H21B 2 0.086402 0.275531 0.542052 11.00000 -1.20000 AFIX 0 C22 1 -0.036203 0.209715 0.544365 11.00000 0.02839 0.05723 = 0.02260 -0.00762 0.00031 -0.00694 AFIX 23 H22A 2 -0.090698 0.195444 0.526440 11.00000 -1.20000 H22B 2 -0.002572 0.161959 0.552909 11.00000 -1.20000 AFIX 0 C23 1 0.803225 0.858296 0.720870 11.00000 0.02692 0.05996 = 0.04120 -0.00643 0.00782 0.00922 AFIX 23 H23A 2 0.778006 0.860573 0.748362 11.00000 -1.20000 H23B 2 0.747796 0.845232 0.703172 11.00000 -1.20000 AFIX 0 C24 1 0.843660 0.936031 0.709467 11.00000 0.03024 0.03922 = 0.08054 -0.01527 -0.01096 0.01466 AFIX 23 H24A 2 0.892698 0.952280 0.729413 11.00000 -1.20000 H24B 2 0.789919 0.974359 0.709565 11.00000 -1.20000 AFIX 0 C25 1 0.891051 0.934872 0.668957 11.00000 0.03533 0.02690 = 0.07202 0.00892 -0.01708 -0.00149 AFIX 23 H25A 2 0.842179 0.919279 0.648807 11.00000 -1.20000 H25B 2 0.914689 0.987189 0.662178 11.00000 -1.20000 AFIX 0 C26 1 0.958370 0.764769 0.554784 11.00000 0.03293 0.03115 = 0.02105 0.00879 0.00026 -0.00006 AFIX 23 H26A 2 0.965220 0.806453 0.574635 11.00000 -1.20000 H26B 2 0.907540 0.780401 0.535452 11.00000 -1.20000 AFIX 0 C27 1 1.055396 0.752888 0.533495 11.00000 0.02581 0.03343 = 0.03178 0.00937 0.00259 0.00642 AFIX 23 H27A 2 1.110178 0.750868 0.552703 11.00000 -1.20000 H27B 2 1.054563 0.704326 0.518085 11.00000 -1.20000 AFIX 0 C28 1 1.142030 0.809313 0.479725 11.00000 0.04630 0.05232 = 0.03026 0.01554 0.00630 0.01696 AFIX 23 H28A 2 1.125829 0.840762 0.456130 11.00000 -1.20000 H28B 2 1.145529 0.754783 0.471189 11.00000 -1.20000 AFIX 0 C29 1 1.239503 0.833090 0.494754 11.00000 0.04094 0.03888 = 0.04160 0.01150 0.01603 0.01026 AFIX 23 H29A 2 1.284294 0.843186 0.472262 11.00000 -1.20000 H29B 2 1.233372 0.881012 0.510494 11.00000 -1.20000 AFIX 0 C30 1 1.356953 0.799737 0.543025 11.00000 0.03067 0.03693 = 0.02922 -0.01447 0.00995 -0.01180 AFIX 23 H30A 2 1.334457 0.843694 0.559378 11.00000 -1.20000 H30B 2 1.411148 0.817835 0.525882 11.00000 -1.20000 AFIX 0 C31 1 1.392467 0.736020 0.569343 11.00000 0.01907 0.03989 = 0.04229 -0.01513 0.00816 -0.01038 AFIX 23 H31A 2 1.413795 0.691651 0.553028 11.00000 -1.20000 H31B 2 1.449220 0.753984 0.585113 11.00000 -1.20000 AFIX 0 C32 1 1.350662 0.669088 0.627861 11.00000 0.02970 0.03730 = 0.03286 -0.00637 -0.00840 0.00900 AFIX 23 H32A 2 1.387919 0.702801 0.646123 11.00000 -1.20000 H32B 2 1.395052 0.627955 0.618306 11.00000 -1.20000 AFIX 0 C33 1 1.265634 0.634252 0.649081 11.00000 0.03884 0.02393 = 0.02791 -0.00258 -0.00113 0.01127 AFIX 23 H33A 2 1.227119 0.602015 0.630545 11.00000 -1.20000 H33B 2 1.289349 0.600937 0.670891 11.00000 -1.20000 AFIX 0 C34 1 0.096905 0.314875 0.338191 11.00000 0.03444 0.03549 = 0.06924 0.01688 -0.00303 -0.00482 AFIX 23 H34A 2 0.064843 0.265693 0.345491 11.00000 -1.20000 H34B 2 0.149091 0.325314 0.357855 11.00000 -1.20000 AFIX 0 C35 1 0.141114 0.307490 0.298299 11.00000 0.04436 0.02956 = 0.08027 0.00058 0.02558 0.01105 AFIX 23 H35A 2 0.089588 0.293121 0.279010 11.00000 -1.20000 H35B 2 0.190539 0.265726 0.298663 11.00000 -1.20000 AFIX 0 C36 1 0.189516 0.381937 0.285048 11.00000 0.03214 0.04289 = 0.04150 0.00644 0.00636 0.01251 AFIX 23 H36A 2 0.247373 0.392007 0.301975 11.00000 -1.20000 H36B 2 0.212719 0.375959 0.257413 11.00000 -1.20000 AFIX 0 C37 1 -0.264399 0.612962 0.359410 11.00000 0.03248 0.02763 = 0.02192 -0.00298 -0.00203 0.00683 AFIX 23 H37A 2 -0.296427 0.645512 0.339083 11.00000 -1.20000 H37B 2 -0.225412 0.646788 0.377012 11.00000 -1.20000 AFIX 0 C38 1 -0.339799 0.571199 0.382888 11.00000 0.01868 0.03588 = 0.01738 -0.00233 0.00396 0.00505 AFIX 23 H38A 2 -0.385100 0.608685 0.395286 11.00000 -1.20000 H38B 2 -0.378443 0.537294 0.365202 11.00000 -1.20000 AFIX 0 C39 1 -0.364600 0.489274 0.436861 11.00000 0.03207 0.04005 = 0.02282 -0.00485 0.00600 -0.00905 AFIX 23 H39A 2 -0.414817 0.463883 0.420188 11.00000 -1.20000 H39B 2 -0.397821 0.527596 0.453956 11.00000 -1.20000 AFIX 0 C40 1 -0.314092 0.430395 0.462080 11.00000 0.04290 0.03565 = 0.01854 -0.00143 0.00357 -0.01072 AFIX 23 H40A 2 -0.363338 0.397725 0.475572 11.00000 -1.20000 H40B 2 -0.272702 0.396789 0.445282 11.00000 -1.20000 AFIX 0 C41 1 -0.210106 0.416483 0.518001 11.00000 0.02575 0.03949 = 0.03407 0.01062 0.01186 0.00086 AFIX 23 H41A 2 -0.199768 0.365765 0.505216 11.00000 -1.20000 H41B 2 -0.253487 0.408929 0.541199 11.00000 -1.20000 AFIX 0 C42 1 -0.115126 0.448175 0.531157 11.00000 0.03515 0.04077 = 0.02186 0.00731 0.00660 0.00722 AFIX 23 H42A 2 -0.123866 0.503107 0.538279 11.00000 -1.20000 H42B 2 -0.093629 0.420363 0.555262 11.00000 -1.20000 AFIX 0 C43 1 -0.036497 0.504280 0.474772 11.00000 0.02821 0.03282 = 0.03207 0.01482 -0.00399 -0.00004 AFIX 23 H43A 2 -0.029313 0.553701 0.489155 11.00000 -1.20000 H43B 2 -0.096934 0.506405 0.458580 11.00000 -1.20000 AFIX 0 C44 1 0.050626 0.489794 0.449160 11.00000 0.03597 0.02619 = 0.02923 0.00823 0.00118 -0.00191 AFIX 23 H44A 2 0.105117 0.469363 0.465434 11.00000 -1.20000 H44B 2 0.034214 0.450955 0.428709 11.00000 -1.20000 AFIX 0 N1 3 1.049022 0.488586 0.204486 11.00000 0.02290 0.03198 = 0.01477 0.00240 -0.00297 -0.00317 N2 3 1.030913 0.566714 0.135600 11.00000 0.02675 0.04620 = 0.02504 0.01109 -0.00189 -0.00830 N3 3 0.895351 0.460023 0.155654 11.00000 0.03440 0.05814 = 0.02097 0.00391 -0.00610 -0.01909 N4 3 0.870946 0.460626 0.232740 11.00000 0.02078 0.03014 = 0.02031 -0.00273 0.00437 -0.00056 N5 3 -0.107819 0.277172 0.650235 11.00000 0.04322 0.09325 = 0.02149 -0.00758 0.00053 0.04349 N6 3 0.033953 0.177207 0.629291 11.00000 0.03801 0.05562 = 0.01752 -0.01338 -0.00708 0.02164 N7 3 0.045360 0.250721 0.699675 11.00000 0.03349 0.04737 = 0.02051 -0.01140 -0.00495 0.01460 N8 3 -0.125697 0.290797 0.725905 11.00000 0.02153 0.08260 = 0.01509 -0.00437 -0.00193 0.00502 N9 3 0.895739 0.756865 0.642873 11.00000 0.02487 0.04019 = 0.02777 -0.00316 -0.00659 0.00426 N10 3 1.040418 0.653624 0.632114 11.00000 0.04076 0.03510 = 0.02002 -0.00801 -0.01325 0.00232 N11 3 1.051107 0.756736 0.692494 11.00000 0.03055 0.03022 = 0.01837 -0.00345 -0.00545 0.00050 O13 4 0.972560 0.881274 0.668599 11.00000 0.02659 0.02319 = 0.05137 0.00946 -0.00119 -0.00215 N13 3 -0.046520 0.500733 0.311728 11.00000 0.02368 0.04153 = 0.01849 -0.00853 0.00007 0.00231 N14 3 -0.037908 0.598136 0.374242 11.00000 0.02521 0.03661 = 0.01975 -0.00458 -0.00012 0.00264 N15 3 0.111064 0.502530 0.360449 11.00000 0.02483 0.03597 = 0.02797 0.00053 -0.00773 0.00288 O19 4 0.025062 0.376794 0.339355 11.00000 0.03741 0.03282 = 0.04416 0.00597 0.01281 -0.00743 O1 4 0.973335 0.355111 0.198562 11.00000 0.02707 0.02464 = 0.05301 -0.00474 0.01178 0.00075 O2 4 1.195481 0.550582 0.172868 11.00000 0.02591 0.01926 = 0.02635 0.00399 0.00354 -0.00565 O3 4 1.296566 0.529480 0.098830 11.00000 0.02009 0.03389 = 0.02773 0.00435 0.00905 0.00123 O4 4 1.267978 0.486140 0.017368 11.00000 0.04152 0.02630 = 0.03455 0.00361 0.01423 0.00283 O5 4 1.073752 0.525067 -0.002787 11.00000 0.03852 0.03054 = 0.02496 -0.00545 0.00907 -0.00687 O6 4 0.928396 0.490786 0.083950 11.00000 0.02933 0.04928 = 0.02126 0.00139 -0.00264 -0.00410 O7 4 -0.019663 0.383204 0.687343 11.00000 0.02926 0.04151 = 0.16155 0.05049 -0.02250 -0.01236 O8 4 0.196632 0.193294 0.668257 11.00000 0.02525 0.02508 = 0.01959 -0.00556 -0.00331 0.00618 O9 4 0.286991 0.230249 0.594069 11.00000 0.02133 0.02960 = 0.02262 0.00321 0.00046 0.00241 O10 4 0.259783 0.275172 0.512338 11.00000 0.03118 0.02549 = 0.02291 -0.00110 -0.00100 0.00203 O11 4 0.071636 0.221845 0.490522 11.00000 0.03079 0.03301 = 0.01743 0.00080 0.00696 0.00384 O12 4 -0.073247 0.250608 0.578235 11.00000 0.02978 0.05686 = 0.01761 -0.00352 0.00158 0.01380 N12 3 0.878598 0.797561 0.718075 11.00000 0.02334 0.05160 = 0.01466 0.00510 0.00376 0.01058 O14 4 0.928956 0.694515 0.574225 11.00000 0.03824 0.03177 = 0.01978 0.00208 -0.00234 -0.00870 O15 4 1.065276 0.817180 0.508037 11.00000 0.03415 0.03371 = 0.03752 0.01013 0.01048 0.01065 O16 4 1.278091 0.772301 0.519073 11.00000 0.03672 0.02621 = 0.02812 0.00002 0.00339 0.00198 O17 4 1.315243 0.713008 0.595121 11.00000 0.02702 0.03596 = 0.02699 -0.00390 0.00267 -0.00094 O18 4 1.204041 0.695450 0.665064 11.00000 0.02586 0.02111 = 0.02137 -0.00493 0.00040 0.00594 N16 3 0.123055 0.447995 0.287217 11.00000 0.03293 0.03905 = 0.01628 0.00076 -0.00333 0.00560 O20 4 -0.200743 0.556613 0.340403 11.00000 0.02124 0.02295 = 0.02241 -0.00284 0.00063 0.00240 O21 4 -0.294524 0.527024 0.412251 11.00000 0.02329 0.03340 = 0.02250 0.00819 0.00175 -0.00232 O22 4 -0.255425 0.468247 0.490505 11.00000 0.02523 0.03025 = 0.02920 -0.00199 0.00145 -0.00006 O23 4 -0.040507 0.442145 0.501643 11.00000 0.02811 0.03728 = 0.02849 0.01321 0.00865 0.00029 O24 4 0.080604 0.561408 0.430194 11.00000 0.03409 0.03033 = 0.01866 0.00059 -0.00469 -0.00871 P1 5 0.947534 0.444064 0.196498 11.00000 0.02362 0.02537 = 0.01827 -0.00190 0.00162 -0.00322 P2 5 1.082275 0.556899 0.176849 11.00000 0.02209 0.02398 = 0.01897 0.00109 -0.00135 -0.00292 P3 5 0.929929 0.525263 0.126810 11.00000 0.02415 0.04753 = 0.01452 0.00294 -0.00265 -0.00539 P4 5 -0.052029 0.297784 0.690109 11.00000 0.02388 0.02738 = 0.02167 0.00381 0.00346 0.00529 P5 5 -0.068939 0.215177 0.620680 11.00000 0.02658 0.07550 = 0.01425 -0.00583 -0.00359 0.02127 P6 5 0.083388 0.185485 0.671248 11.00000 0.02494 0.03696 = 0.01715 -0.00604 -0.00448 0.00889 P7 5 0.949842 0.794751 0.680066 11.00000 0.02167 0.02552 = 0.02332 0.00366 -0.00086 -0.00022 P8 5 0.934914 0.684094 0.620487 11.00000 0.02793 0.03163 = 0.01937 0.00117 -0.00168 -0.00435 P9 5 1.092714 0.682493 0.671307 11.00000 0.03016 0.02530 = 0.01773 0.00146 -0.00459 0.00153 P10 5 0.053850 0.459947 0.324963 11.00000 0.02410 0.02902 = 0.02161 0.00035 0.00138 -0.00223 P11 5 -0.089273 0.571855 0.334339 11.00000 0.02396 0.02989 = 0.01810 -0.00155 -0.00184 -0.00211 P12 5 0.069009 0.572078 0.384202 11.00000 0.02626 0.03277 = 0.01580 0.00037 -0.00233 -0.00353 CL1 6 1.066176 0.657418 0.207030 11.00000 0.05030 0.02758 = 0.03492 -0.00639 0.00369 0.00386 CL2 6 0.827070 0.609726 0.123912 11.00000 0.03572 0.06258 = 0.02955 -0.00086 -0.00011 0.00923 CL3 6 -0.166180 0.126157 0.616163 11.00000 0.03631 0.08749 = 0.02722 0.00263 0.00081 0.00595 CL4 6 0.068262 0.082345 0.699180 11.00000 0.03583 0.04098 = 0.03632 0.00008 0.00297 -0.00430 CL5 6 0.837877 0.597481 0.625077 11.00000 0.05739 0.05401 = 0.03525 0.00488 0.00028 -0.02866 CL6 6 1.091992 0.594402 0.711115 11.00000 0.04556 0.03314 = 0.03055 0.00948 -0.00460 -0.00466 CL7 6 -0.089832 0.663406 0.297004 11.00000 0.04714 0.04127 = 0.02877 0.00993 0.00075 -0.01010 CL8 6 0.159038 0.663814 0.379663 11.00000 0.03864 0.03876 = 0.02769 0.00199 0.00442 -0.01114 H12N 2 0.897667 0.785564 0.737861 11.00000 0.00001 H8N 2 -0.109353 0.280640 0.746510 11.00000 0.00861 H16N 2 0.114522 0.460487 0.268188 11.00000 0.02635 H4N 2 0.892828 0.478155 0.255048 11.00000 0.05784 HKLF 4 Covalent radii and connectivity table for 04src0794 in P2(1)2(1)2(1) C 0.770 H 0.320 N 0.700 O 0.660 P 1.100 CL 0.990 C1 - O1 C2 C2 - C3 C1 C3 - N4 C2 C4 - O2 C5 C5 - O3 C4 C6 - O3 C7 C7 - O4 C6 C8 - O4 C9 C9 - O5 C8 C10 - O5 C11 C11 - O6 C10 C12 - C13 O7 C13 - C14 C12 C14 - C13 N8 C15 - O8 C16 C16 - O9 C15 C17 - O9 C18 C18 - O10 C17 C19 - O10 C20 C20 - O11 C19 C21 - O11 C22 C22 - O12 C21 C23 - N12 C24 C24 - C23 C25 C25 - O13 C24 C26 - O14 C27 C27 - O15 C26 C28 - O15 C29 C29 - O16 C28 C30 - O16 C31 C31 - O17 C30 C32 - O17 C33 C33 - O18 C32 C34 - O19 C35 C35 - C34 C36 C36 - N16 C35 C37 - O20 C38 C38 - O21 C37 C39 - O21 C40 C40 - O22 C39 C41 - O22 C42 C42 - O23 C41 C43 - O23 C44 C44 - O24 C43 N1 - P2 P1 N2 - P2 P3 N3 - P3 P1 N4 - C3 P1 N5 - P5 P4 N6 - P6 P5 N7 - P6 P4 N8 - C14 P4 N9 - P8 P7 N10 - P8 P9 N11 - P9 P7 O13 - C25 P7 N13 - P11 P10 N14 - P12 P11 N15 - P12 P10 O19 - C34 P10 O1 - C1 P1 O2 - C4 P2 O3 - C5 C6 O4 - C7 C8 O5 - C10 C9 O6 - C11 P3 O7 - C12 P4 O8 - C15 P6 O9 - C16 C17 O10 - C18 C19 O11 - C21 C20 O12 - C22 P5 N12 - C23 P7 O14 - C26 P8 O15 - C27 C28 O16 - C30 C29 O17 - C31 C32 O18 - C33 P9 N16 - C36 P10 O20 - C37 P11 O21 - C38 C39 O22 - C40 C41 O23 - C43 C42 O24 - C44 P12 P1 - N3 O1 N1 N4 P2 - O2 N2 N1 Cl1 P3 - O6 N3 N2 Cl2 P4 - O7 N8 N5 N7 P5 - O12 N5 N6 Cl3 P6 - O8 N7 N6 Cl4 P7 - O13 N11 N9 N12 P8 - N9 O14 N10 Cl5 P9 - O18 N11 N10 Cl6 P10 - O19 N16 N13 N15 P11 - O20 N13 N14 Cl7 P12 - N15 N14 O24 Cl8 Cl1 - P2 Cl2 - P3 Cl3 - P5 Cl4 - P6 Cl5 - P8 Cl6 - P9 Cl7 - P11 Cl8 - P12 h k l Fo^2 Sigma Why rejected 5 0 0 36.91 9.10 observed but should be systematically absent 0 0 19 105.86 22.86 observed but should be systematically absent 0 0 21 207.15 39.61 observed but should be systematically absent 0 0 23 119.96 16.59 observed but should be systematically absent 71170 Reflections read, of which 147 rejected -17 =< h =< 17, -19 =< k =< 22, -43 =< l =< 43, Max. 2-theta = 55.00 4 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) -1 1 31 20.43 3.03 2 16.05 1 Inconsistent equivalents 18198 Unique reflections, of which 0 suppressed R(int) = 0.0858 R(sigma) = 0.1026 Friedel opposites not merged Maximum memory for data reduction = 9012 / 180358 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 = 11743 / 1459449 wR2 = 0.1362 before cycle 1 for 18198 data and 955 / 955 parameters GooF = S = 1.016; Restrained GooF = 1.016 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0553 * P )^2 + 2.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17456 0.00021 0.291 OSF 2 0.38689 0.06346 0.020 BASF 1 3 0.00005 0.00006 -0.317 EXTI Mean shift/esd = 0.100 Maximum = -0.607 for y Cl7 Max. shift = 0.010 A for H4N Max. dU =-0.002 for C13 Least-squares cycle 2 Maximum vector length = 511 Memory required = 11743 / 1459449 wR2 = 0.1361 before cycle 2 for 18198 data and 955 / 955 parameters GooF = S = 1.015; Restrained GooF = 1.015 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0553 * P )^2 + 2.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17458 0.00021 0.115 OSF 2 0.38712 0.06344 0.004 BASF 1 3 0.00005 0.00006 -0.053 EXTI Mean shift/esd = 0.039 Maximum = -0.491 for U11 H12N Max. shift = 0.006 A for H4N Max. dU = 0.001 for C13 Least-squares cycle 3 Maximum vector length = 511 Memory required = 11743 / 1459449 wR2 = 0.1362 before cycle 3 for 18198 data and 955 / 955 parameters GooF = S = 1.015; Restrained GooF = 1.015 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0553 * P )^2 + 2.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17458 0.00021 0.004 OSF 2 0.38705 0.06346 -0.001 BASF 1 3 0.00005 0.00006 0.003 EXTI Mean shift/esd = 0.006 Maximum = -0.504 for U11 H12N Max. shift = 0.002 A for H4N Max. dU = 0.000 for H16N Least-squares cycle 4 Maximum vector length = 511 Memory required = 11743 / 1459449 wR2 = 0.1362 before cycle 4 for 18198 data and 955 / 955 parameters GooF = S = 1.015; Restrained GooF = 1.015 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0553 * P )^2 + 2.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17459 0.00021 0.002 OSF 2 0.38695 0.06346 -0.002 BASF 1 3 0.00005 0.00006 0.002 EXTI Mean shift/esd = 0.002 Maximum = -0.505 for U11 H12N Max. shift = 0.001 A for H4N Max. dU = 0.000 for H16N Largest correlation matrix elements -0.759 U23 C13 / U33 C13 -0.612 z C13 / y C13 0.503 U23 C12 / U33 C12 -0.743 U23 C13 / U22 C13 -0.517 U13 C13 / U11 C13 -0.644 U12 C13 / U13 C13 0.510 U23 C12 / U22 C12 Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1A 0.9140 0.2492 0.2076 23 0.990 0.000 C1 O1 C2 H1B 0.8444 0.3054 0.1826 23 0.990 0.000 C1 O1 C2 H2A 0.7810 0.2858 0.2468 23 0.990 0.000 C2 C3 C1 H2B 0.8795 0.3202 0.2656 23 0.990 0.000 C2 C3 C1 H3A 0.7469 0.4044 0.2168 23 0.990 0.000 C3 N4 C2 H3B 0.7575 0.4154 0.2637 23 0.990 0.000 C3 N4 C2 H4A 1.2759 0.6485 0.1713 23 0.990 0.000 C4 O2 C5 H4B 1.2071 0.6375 0.1331 23 0.990 0.000 C4 O2 C5 H5A 1.3770 0.6155 0.1196 23 0.990 0.000 C5 O3 C4 H5B 1.3724 0.5422 0.1485 23 0.990 0.000 C5 O3 C4 H6A 1.4247 0.4781 0.0890 23 0.990 0.000 C6 O3 C7 H6B 1.4018 0.5478 0.0591 23 0.990 0.000 C6 O3 C7 H7A 1.3835 0.4218 0.0294 23 0.990 0.000 C7 O4 C6 H7B 1.2923 0.4075 0.0585 23 0.990 0.000 C7 O4 C6 H8A 1.1834 0.3944 0.0094 23 0.990 0.000 C8 O4 C9 H8B 1.2575 0.4106 -0.0265 23 0.990 0.000 C8 O4 C9 H9A 1.1670 0.5143 -0.0476 23 0.990 0.000 C9 O5 C8 H9B 1.0939 0.4430 -0.0429 23 0.990 0.000 C9 O5 C8 H10A 1.0948 0.4759 0.0494 23 0.990 0.000 C10 O5 C11 H10B 1.0123 0.4347 0.0229 23 0.990 0.000 C10 O5 C11 H11A 0.9914 0.5833 0.0585 23 0.990 0.000 C11 O6 C10 H11B 0.9091 0.5433 0.0313 23 0.990 0.000 C11 O6 C10 H12A -0.0697 0.4943 0.6945 23 0.990 0.000 C12 C13 O7 H12B -0.1467 0.4399 0.6721 23 0.990 0.000 C12 C13 O7 H13A -0.1002 0.4299 0.7532 23 0.990 0.000 C13 C14 C12 H13B -0.1976 0.4686 0.7358 23 0.990 0.000 C13 C14 C12 H14A -0.2476 0.3524 0.7114 23 0.990 0.000 C14 C13 N8 H14B -0.2293 0.3473 0.7583 23 0.990 0.000 C14 C13 N8 H15A 0.2114 0.1117 0.6256 23 0.990 0.000 C15 O8 C16 H15B 0.2848 0.0999 0.6623 23 0.990 0.000 C15 O8 C16 H16A 0.3689 0.2138 0.6422 23 0.990 0.000 C16 O9 C15 H16B 0.3766 0.1453 0.6103 23 0.990 0.000 C16 O9 C15 H17A 0.3976 0.2291 0.5549 23 0.990 0.000 C17 O9 C18 H17B 0.4047 0.2979 0.5865 23 0.990 0.000 C17 O9 C18 H18A 0.2601 0.3523 0.5559 23 0.990 0.000 C18 O10 C17 H18B 0.3565 0.3548 0.5287 23 0.990 0.000 C18 O10 C17 H19A 0.2434 0.3488 0.4675 23 0.990 0.000 C19 O10 C20 H19B 0.1651 0.3606 0.5025 23 0.990 0.000 C19 O10 C20 H20A 0.0862 0.3016 0.4490 23 0.990 0.000 C20 O11 C19 H20B 0.1677 0.2357 0.4472 23 0.990 0.000 C20 O11 C19 H21A -0.0010 0.3082 0.5153 23 0.990 0.000 C21 O11 C22 H21B 0.0867 0.2752 0.5421 23 0.990 0.000 C21 O11 C22 H22A -0.0907 0.1954 0.5265 23 0.990 0.000 C22 O12 C21 H22B -0.0027 0.1619 0.5530 23 0.990 0.000 C22 O12 C21 H23A 0.7781 0.8606 0.7484 23 0.990 0.000 C23 N12 C24 H23B 0.7478 0.8453 0.7032 23 0.990 0.000 C23 N12 C24 H24A 0.8929 0.9523 0.7294 23 0.990 0.000 C24 C23 C25 H24B 0.7900 0.9744 0.7096 23 0.990 0.000 C24 C23 C25 H25A 0.8419 0.9193 0.6489 23 0.990 0.000 C25 O13 C24 H25B 0.9145 0.9872 0.6622 23 0.990 0.000 C25 O13 C24 H26A 0.9653 0.8063 0.5747 23 0.990 0.000 C26 O14 C27 H26B 0.9075 0.7804 0.5356 23 0.990 0.000 C26 O14 C27 H27A 1.1100 0.7509 0.5527 23 0.990 0.000 C27 O15 C26 H27B 1.0543 0.7044 0.5181 23 0.990 0.000 C27 O15 C26 H28A 1.1258 0.8409 0.4561 23 0.990 0.000 C28 O15 C29 H28B 1.1454 0.7549 0.4711 23 0.990 0.000 C28 O15 C29 H29A 1.2843 0.8431 0.4722 23 0.990 0.000 C29 O16 C28 H29B 1.2335 0.8811 0.5104 23 0.990 0.000 C29 O16 C28 H30A 1.3343 0.8436 0.5594 23 0.990 0.000 C30 O16 C31 H30B 1.4110 0.8178 0.5259 23 0.990 0.000 C30 O16 C31 H31A 1.4139 0.6918 0.5531 23 0.990 0.000 C31 O17 C30 H31B 1.4491 0.7543 0.5851 23 0.990 0.000 C31 O17 C30 H32A 1.3880 0.7027 0.6461 23 0.990 0.000 C32 O17 C33 H32B 1.3949 0.6279 0.6183 23 0.990 0.000 C32 O17 C33 H33A 1.2270 0.6020 0.6306 23 0.990 0.000 C33 O18 C32 H33B 1.2893 0.6010 0.6709 23 0.990 0.000 C33 O18 C32 H34A 0.0647 0.2657 0.3454 23 0.990 0.000 C34 O19 C35 H34B 0.1491 0.3251 0.3578 23 0.990 0.000 C34 O19 C35 H35A 0.0895 0.2933 0.2789 23 0.990 0.000 C35 C34 C36 H35B 0.1904 0.2657 0.2986 23 0.990 0.000 C35 C34 C36 H36A 0.2474 0.3919 0.3020 23 0.990 0.000 C36 N16 C35 H36B 0.2129 0.3760 0.2574 23 0.990 0.000 C36 N16 C35 H37A -0.2964 0.6455 0.3390 23 0.990 0.000 C37 O20 C38 H37B -0.2253 0.6468 0.3770 23 0.990 0.000 C37 O20 C38 H38A -0.3851 0.6087 0.3953 23 0.990 0.000 C38 O21 C37 H38B -0.3785 0.5373 0.3652 23 0.990 0.000 C38 O21 C37 H39A -0.4148 0.4637 0.4202 23 0.990 0.000 C39 O21 C40 H39B -0.3979 0.5275 0.4539 23 0.990 0.000 C39 O21 C40 H40A -0.3633 0.3977 0.4756 23 0.990 0.000 C40 O22 C39 H40B -0.2727 0.3968 0.4453 23 0.990 0.000 C40 O22 C39 H41A -0.1996 0.3658 0.5051 23 0.990 0.000 C41 O22 C42 H41B -0.2534 0.4088 0.5411 23 0.990 0.000 C41 O22 C42 H42A -0.1237 0.5032 0.5383 23 0.990 0.000 C42 O23 C41 H42B -0.0935 0.4204 0.5553 23 0.990 0.000 C42 O23 C41 H43A -0.0292 0.5537 0.4892 23 0.990 0.000 C43 O23 C44 H43B -0.0969 0.5065 0.4586 23 0.990 0.000 C43 O23 C44 H44A 0.1051 0.4694 0.4654 23 0.990 0.000 C44 O24 C43 H44B 0.0342 0.4510 0.4287 23 0.990 0.000 C44 O24 C43 04src0794 in P2(1)2(1)2(1) ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.88968 0.30279 0.20549 1.00000 0.03034 0.01933 0.07115 -0.00637 0.00748 -0.00468 0.04027 0.00972 0.00040 0.00027 0.00019 0.00000 0.00320 0.00239 0.00470 0.00258 0.00312 0.00218 0.00154 H1A 0.91402 0.24918 0.20756 1.00000 0.04833 0.00000 0.00000 H1B 0.84444 0.30540 0.18259 1.00000 0.04833 0.00000 0.00000 C2 0.83486 0.32307 0.24256 1.00000 0.03512 0.03310 0.05550 0.00832 0.01067 -0.00122 0.04124 0.01041 0.00042 0.00027 0.00019 0.00000 0.00341 0.00282 0.00428 0.00260 0.00304 0.00246 0.00147 H2A 0.78097 0.28576 0.24677 1.00000 0.04949 0.00000 0.00000 H2B 0.87953 0.32024 0.26564 1.00000 0.04949 0.00000 0.00000 C3 0.79383 0.40270 0.23914 1.00000 0.02269 0.03656 0.03327 0.00805 0.00383 -0.00193 0.03084 0.00907 0.00038 0.00026 0.00016 0.00000 0.00293 0.00276 0.00327 0.00233 0.00242 0.00227 0.00123 H3A 0.74694 0.40445 0.21677 1.00000 0.03701 0.00000 0.00000 H3B 0.75754 0.41544 0.26370 1.00000 0.03701 0.00000 0.00000 C4 1.25065 0.61034 0.15201 1.00000 0.03785 0.02464 0.02656 0.00412 0.00019 -0.01246 0.02968 0.00884 0.00040 0.00027 0.00015 0.00000 0.00362 0.00245 0.00313 0.00218 0.00249 0.00232 0.00130 H4A 1.27588 0.64850 0.17130 1.00000 0.03562 0.00000 0.00000 H4B 1.20714 0.63753 0.13315 1.00000 0.03562 0.00000 0.00000 C5 1.33358 0.57478 0.13027 1.00000 0.02081 0.04061 0.03479 0.01638 -0.00384 -0.01233 0.03207 0.00875 0.00037 0.00028 0.00016 0.00000 0.00290 0.00279 0.00329 0.00246 0.00246 0.00232 0.00128 H5A 1.37698 0.61554 0.11961 1.00000 0.03848 0.00000 0.00000 H5B 1.37244 0.54216 0.14850 1.00000 0.03848 0.00000 0.00000 C6 1.37254 0.50345 0.07331 1.00000 0.03548 0.04710 0.03260 0.01804 0.01539 0.01451 0.03839 0.01063 0.00042 0.00031 0.00016 0.00000 0.00339 0.00316 0.00347 0.00264 0.00270 0.00261 0.00147 H6A 1.42466 0.47806 0.08900 1.00000 0.04607 0.00000 0.00000 H6B 1.40178 0.54777 0.05910 1.00000 0.04607 0.00000 0.00000 C7 1.32995 0.44754 0.04417 1.00000 0.05080 0.03830 0.03679 0.00978 0.02114 0.02095 0.04196 0.01104 0.00045 0.00030 0.00017 0.00000 0.00395 0.00300 0.00359 0.00257 0.00297 0.00286 0.00155 H7A 1.38346 0.42182 0.02942 1.00000 0.05035 0.00000 0.00000 H7B 1.29235 0.40747 0.05849 1.00000 0.05035 0.00000 0.00000 C8 1.21351 0.43536 -0.00700 1.00000 0.05156 0.02639 0.04852 -0.01848 0.02626 -0.00896 0.04216 0.00964 0.00046 0.00028 0.00018 0.00000 0.00389 0.00277 0.00394 0.00257 0.00320 0.00269 0.00159 H8A 1.18337 0.39443 0.00942 1.00000 0.05059 0.00000 0.00000 H8B 1.25749 0.41058 -0.02655 1.00000 0.05059 0.00000 0.00000 C9 1.13544 0.47970 -0.02806 1.00000 0.04591 0.04285 0.02774 -0.01092 0.02081 -0.01149 0.03883 0.00963 0.00043 0.00030 0.00016 0.00000 0.00376 0.00311 0.00328 0.00249 0.00282 0.00278 0.00146 H9A 1.16699 0.51429 -0.04761 1.00000 0.04660 0.00000 0.00000 H9B 1.09387 0.44297 -0.04295 1.00000 0.04660 0.00000 0.00000 C10 1.04004 0.48517 0.03075 1.00000 0.03646 0.02857 0.03089 0.00462 0.01168 -0.00586 0.03197 0.00962 0.00042 0.00027 0.00015 0.00000 0.00341 0.00255 0.00315 0.00221 0.00262 0.00237 0.00130 H10A 1.09483 0.47590 0.04939 1.00000 0.03837 0.00000 0.00000 H10B 1.01226 0.43474 0.02286 1.00000 0.03837 0.00000 0.00000 C11 0.96344 0.53326 0.05005 1.00000 0.04009 0.05581 0.01920 0.00893 0.00401 0.00694 0.03836 0.01035 0.00043 0.00032 0.00015 0.00000 0.00363 0.00338 0.00295 0.00248 0.00256 0.00283 0.00139 H11A 0.99140 0.58328 0.05852 1.00000 0.04603 0.00000 0.00000 H11B 0.90906 0.54335 0.03133 1.00000 0.04603 0.00000 0.00000 C12 -0.09883 0.44201 0.69408 1.00000 0.07272 0.02055 0.44799 0.07558 -0.09862 -0.02157 0.18042 0.02025 0.00073 0.00041 0.00049 0.00000 0.00769 0.00377 0.02569 0.00828 0.01072 0.00416 0.00864 H12A -0.06965 0.49425 0.69449 1.00000 0.21650 0.00000 0.00000 H12B -0.14672 0.43985 0.67207 1.00000 0.21650 0.00000 0.00000 C13 -0.14852 0.42755 0.73131 1.00000 0.06840 0.09609 0.39671 -0.17936 -0.10220 0.04586 0.18707 0.01472 0.00073 0.00056 0.00048 0.00000 0.00762 0.00771 0.02376 0.01181 0.01039 0.00584 0.00888 H13A -0.10018 0.42995 0.75316 1.00000 0.22448 0.00000 0.00000 H13B -0.19760 0.46864 0.73585 1.00000 0.22448 0.00000 0.00000 C14 -0.19668 0.35413 0.73228 1.00000 0.02960 0.16375 0.06512 -0.06079 -0.00808 0.03818 0.08616 0.01316 0.00050 0.00050 0.00023 0.00000 0.00413 0.00804 0.00559 0.00545 0.00369 0.00477 0.00297 H14A -0.24761 0.35237 0.71140 1.00000 0.10339 0.00000 0.00000 H14B -0.22932 0.34727 0.75825 1.00000 0.10339 0.00000 0.00000 C15 0.25432 0.13882 0.64472 1.00000 0.02423 0.02287 0.01933 -0.00028 0.00176 0.01104 0.02214 0.00864 0.00036 0.00025 0.00014 0.00000 0.00300 0.00235 0.00281 0.00191 0.00214 0.00203 0.00114 H15A 0.21138 0.11170 0.62561 1.00000 0.02657 0.00000 0.00000 H15B 0.28481 0.09991 0.66229 1.00000 0.02657 0.00000 0.00000 C16 0.33100 0.18192 0.62325 1.00000 0.02265 0.02998 0.01994 0.00063 -0.00087 0.00374 0.02419 0.00843 0.00036 0.00025 0.00015 0.00000 0.00280 0.00242 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1.00000 0.02735 0.02487 0.05287 -0.00473 0.01178 0.00043 0.03503 0.00616 0.00025 0.00017 0.00011 0.00000 0.00206 0.00169 0.00264 0.00158 0.00185 0.00143 0.00092 O2 1.19550 0.55061 0.17282 1.00000 0.02553 0.01950 0.02573 0.00410 0.00333 -0.00587 0.02359 0.00536 0.00024 0.00016 0.00010 0.00000 0.00201 0.00149 0.00198 0.00134 0.00157 0.00139 0.00076 O3 1.29655 0.52940 0.09883 1.00000 0.01999 0.03369 0.02761 0.00402 0.00931 0.00092 0.02710 0.00599 0.00025 0.00018 0.00010 0.00000 0.00188 0.00181 0.00207 0.00149 0.00161 0.00147 0.00080 O4 1.26791 0.48614 0.01738 1.00000 0.04083 0.02685 0.03435 0.00349 0.01391 0.00293 0.03401 0.00669 0.00028 0.00018 0.00011 0.00000 0.00242 0.00177 0.00235 0.00160 0.00185 0.00164 0.00094 O5 1.07376 0.52508 -0.00279 1.00000 0.03844 0.03020 0.02511 -0.00552 0.00877 -0.00717 0.03125 0.00558 0.00026 0.00017 0.00010 0.00000 0.00223 0.00175 0.00202 0.00142 0.00173 0.00156 0.00083 O6 0.92833 0.49081 0.08393 1.00000 0.02934 0.04998 0.02101 0.00144 -0.00267 -0.00394 0.03344 0.00575 0.00025 0.00019 0.00010 0.00000 0.00208 0.00199 0.00195 0.00157 0.00169 0.00170 0.00083 O7 -0.01965 0.38317 0.68729 1.00000 0.02960 0.04046 0.16186 0.05117 -0.02222 -0.01173 0.07731 0.00825 0.00030 0.00022 0.00017 0.00000 0.00246 0.00229 0.00537 0.00280 0.00285 0.00185 0.00178 O8 0.19654 0.19330 0.66829 1.00000 0.02512 0.02520 0.01914 -0.00567 -0.00303 0.00595 0.02315 0.00537 0.00025 0.00016 0.00010 0.00000 0.00204 0.00161 0.00193 0.00133 0.00153 0.00144 0.00077 O9 0.28707 0.23020 0.59405 1.00000 0.02140 0.02950 0.02235 0.00319 0.00071 0.00260 0.02442 0.00582 0.00025 0.00017 0.00010 0.00000 0.00192 0.00167 0.00199 0.00141 0.00154 0.00144 0.00077 O10 0.25981 0.27512 0.51234 1.00000 0.03176 0.02508 0.02225 -0.00120 -0.00096 0.00187 0.02636 0.00568 0.00025 0.00017 0.00010 0.00000 0.00225 0.00172 0.00212 0.00142 0.00161 0.00148 0.00085 O11 0.07155 0.22184 0.49052 1.00000 0.03099 0.03300 0.01721 0.00085 0.00717 0.00387 0.02706 0.00565 0.00024 0.00017 0.00009 0.00000 0.00207 0.00174 0.00188 0.00137 0.00160 0.00152 0.00078 O12 -0.07328 0.25060 0.57825 1.00000 0.03022 0.05724 0.01720 -0.00332 0.00147 0.01408 0.03488 0.00613 0.00026 0.00020 0.00010 0.00000 0.00218 0.00217 0.00197 0.00161 0.00166 0.00181 0.00087 N12 0.87860 0.79754 0.71808 1.00000 0.02370 0.05169 0.01464 0.00496 0.00380 0.01088 0.03001 0.00834 0.00033 0.00026 0.00014 0.00000 0.00258 0.00274 0.00259 0.00212 0.00205 0.00205 0.00110 O14 0.92898 0.69451 0.57422 1.00000 0.03796 0.03172 0.01995 0.00246 -0.00239 -0.00865 0.02988 0.00550 0.00026 0.00017 0.00009 0.00000 0.00221 0.00169 0.00194 0.00139 0.00167 0.00160 0.00081 O15 1.06523 0.81720 0.50801 1.00000 0.03372 0.03409 0.03762 0.01058 0.01020 0.01064 0.03514 0.00642 0.00027 0.00018 0.00011 0.00000 0.00214 0.00179 0.00230 0.00155 0.00184 0.00158 0.00088 O16 1.27806 0.77230 0.51907 1.00000 0.03662 0.02622 0.02810 0.00041 0.00348 0.00188 0.03031 0.00601 0.00027 0.00018 0.00010 0.00000 0.00228 0.00170 0.00222 0.00151 0.00178 0.00157 0.00087 O17 1.31523 0.71304 0.59516 1.00000 0.02639 0.03656 0.02661 -0.00387 0.00253 -0.00066 0.02985 0.00595 0.00026 0.00019 0.00010 0.00000 0.00210 0.00187 0.00216 0.00152 0.00169 0.00149 0.00085 O18 1.20399 0.69550 0.66508 1.00000 0.02553 0.02080 0.02142 -0.00484 0.00011 0.00571 0.02258 0.00543 0.00025 0.00016 0.00010 0.00000 0.00203 0.00156 0.00197 0.00131 0.00153 0.00141 0.00077 N16 0.12308 0.44798 0.28721 1.00000 0.03263 0.03897 0.01628 0.00091 -0.00348 0.00559 0.02929 0.00802 0.00035 0.00026 0.00014 0.00000 0.00280 0.00251 0.00264 0.00212 0.00213 0.00203 0.00110 O20 -0.20071 0.55663 0.34037 1.00000 0.02119 0.02320 0.02207 -0.00286 0.00086 0.00233 0.02215 0.00536 0.00024 0.00016 0.00009 0.00000 0.00194 0.00160 0.00186 0.00134 0.00146 0.00141 0.00074 O21 -0.29450 0.52701 0.41225 1.00000 0.02330 0.03348 0.02257 0.00834 0.00175 -0.00206 0.02645 0.00575 0.00025 0.00017 0.00010 0.00000 0.00192 0.00177 0.00200 0.00144 0.00159 0.00148 0.00079 O22 -0.25546 0.46828 0.49050 1.00000 0.02508 0.03012 0.02921 -0.00188 0.00145 -0.00021 0.02814 0.00578 0.00024 0.00018 0.00011 0.00000 0.00216 0.00184 0.00226 0.00150 0.00162 0.00149 0.00086 O23 -0.04051 0.44213 0.50162 1.00000 0.02788 0.03693 0.02860 0.01300 0.00869 0.00036 0.03114 0.00593 0.00024 0.00018 0.00010 0.00000 0.00195 0.00185 0.00207 0.00152 0.00162 0.00150 0.00082 O24 0.08065 0.56135 0.43017 1.00000 0.03407 0.03050 0.01876 0.00065 -0.00476 -0.00894 0.02778 0.00515 0.00024 0.00016 0.00009 0.00000 0.00213 0.00169 0.00183 0.00135 0.00153 0.00152 0.00078 P1 0.94753 0.44409 0.19648 1.00000 0.02358 0.02525 0.01860 -0.00194 0.00159 -0.00311 0.02247 0.00210 0.00010 0.00006 0.00004 0.00000 0.00071 0.00059 0.00068 0.00048 0.00056 0.00052 0.00028 P2 1.08228 0.55692 0.17684 1.00000 0.02216 0.02394 0.01896 0.00099 -0.00141 -0.00270 0.02169 0.00212 0.00010 0.00007 0.00004 0.00000 0.00072 0.00058 0.00067 0.00049 0.00055 0.00051 0.00028 P3 0.92993 0.52527 0.12681 1.00000 0.02398 0.04772 0.01458 0.00281 -0.00262 -0.00514 0.02876 0.00225 0.00010 0.00007 0.00004 0.00000 0.00074 0.00074 0.00068 0.00056 0.00059 0.00061 0.00030 P4 -0.05204 0.29777 0.69009 1.00000 0.02384 0.02737 0.02181 0.00373 0.00349 0.00522 0.02434 0.00231 0.00010 0.00007 0.00004 0.00000 0.00074 0.00061 0.00073 0.00050 0.00060 0.00054 0.00030 P5 -0.06894 0.21518 0.62069 1.00000 0.02662 0.07539 0.01449 -0.00583 -0.00364 0.02114 0.03883 0.00265 0.00011 0.00009 0.00004 0.00000 0.00081 0.00099 0.00073 0.00068 0.00064 0.00073 0.00037 P6 0.08339 0.18550 0.67125 1.00000 0.02501 0.03691 0.01730 -0.00606 -0.00459 0.00895 0.02641 0.00230 0.00010 0.00007 0.00004 0.00000 0.00080 0.00068 0.00070 0.00053 0.00059 0.00059 0.00031 P7 0.94984 0.79476 0.68007 1.00000 0.02163 0.02538 0.02355 0.00367 -0.00088 -0.00012 0.02352 0.00221 0.00010 0.00007 0.00004 0.00000 0.00072 0.00059 0.00074 0.00050 0.00061 0.00053 0.00029 P8 0.93491 0.68411 0.62049 1.00000 0.02813 0.03172 0.01941 0.00118 -0.00177 -0.00445 0.02642 0.00220 0.00010 0.00007 0.00004 0.00000 0.00074 0.00062 0.00071 0.00053 0.00061 0.00056 0.00029 P9 1.09266 0.68250 0.67131 1.00000 0.03036 0.02527 0.01786 0.00142 -0.00451 0.00162 0.02449 0.00224 0.00010 0.00007 0.00004 0.00000 0.00081 0.00061 0.00071 0.00049 0.00059 0.00055 0.00030 P10 0.05385 0.45994 0.32496 1.00000 0.02414 0.02894 0.02172 0.00032 0.00153 -0.00229 0.02493 0.00226 0.00010 0.00007 0.00004 0.00000 0.00074 0.00061 0.00072 0.00051 0.00060 0.00055 0.00029 P11 -0.08928 0.57186 0.33433 1.00000 0.02381 0.02980 0.01816 -0.00146 -0.00179 -0.00204 0.02392 0.00216 0.00010 0.00007 0.00004 0.00000 0.00077 0.00063 0.00068 0.00051 0.00056 0.00055 0.00030 P12 0.06900 0.57204 0.38420 1.00000 0.02624 0.03294 0.01590 0.00034 -0.00222 -0.00357 0.02503 0.00215 0.00010 0.00007 0.00004 0.00000 0.00072 0.00062 0.00066 0.00051 0.00056 0.00056 0.00028 Cl1 1.06617 0.65741 0.20702 1.00000 0.05035 0.02755 0.03517 -0.00644 0.00373 0.00372 0.03769 0.00240 0.00012 0.00007 0.00004 0.00000 0.00092 0.00059 0.00080 0.00053 0.00072 0.00060 0.00034 Cl2 0.82707 0.60977 0.12390 1.00000 0.03572 0.06281 0.02942 -0.00093 -0.00009 0.00933 0.04265 0.00253 0.00011 0.00008 0.00004 0.00000 0.00083 0.00084 0.00081 0.00067 0.00064 0.00067 0.00035 Cl3 -0.16616 0.12618 0.61618 1.00000 0.03620 0.08779 0.02720 0.00251 0.00088 0.00587 0.05040 0.00272 0.00011 0.00009 0.00004 0.00000 0.00087 0.00110 0.00085 0.00075 0.00068 0.00077 0.00041 Cl4 0.06829 0.08236 0.69919 1.00000 0.03601 0.04078 0.03667 0.00002 0.00312 -0.00422 0.03782 0.00238 0.00011 0.00007 0.00004 0.00000 0.00081 0.00068 0.00081 0.00057 0.00066 0.00061 0.00033 Cl5 0.83789 0.59749 0.62506 1.00000 0.05746 0.05400 0.03525 0.00480 0.00027 -0.02866 0.04891 0.00243 0.00012 0.00008 0.00004 0.00000 0.00104 0.00082 0.00087 0.00068 0.00075 0.00075 0.00040 Cl6 1.09199 0.59438 0.71110 1.00000 0.04562 0.03320 0.03065 0.00947 -0.00449 -0.00461 0.03649 0.00233 0.00011 0.00007 0.00004 0.00000 0.00091 0.00065 0.00078 0.00054 0.00065 0.00058 0.00034 Cl7 -0.08977 0.66334 0.29700 1.00000 0.04749 0.04130 0.02878 0.01007 0.00075 -0.01018 0.03919 0.00243 0.00011 0.00007 0.00004 0.00000 0.00095 0.00070 0.00079 0.00058 0.00068 0.00063 0.00036 Cl8 0.15904 0.66377 0.37966 1.00000 0.03867 0.03907 0.02785 0.00198 0.00440 -0.01120 0.03520 0.00225 0.00010 0.00007 0.00004 0.00000 0.00081 0.00066 0.00076 0.00056 0.00064 0.00058 0.00032 H12N 0.89765 0.78518 0.73797 1.00000 0.00001 0.07152 0.00313 0.00214 0.00128 0.00000 0.01144 H8N -0.10933 0.28080 0.74685 1.00000 0.00873 0.07774 0.00335 0.00232 0.00140 0.00000 0.01266 H16N 0.11388 0.46097 0.26801 1.00000 0.02508 0.09195 0.00414 0.00287 0.00152 0.00000 0.01766 H4N 0.89360 0.47791 0.25549 1.00000 0.05566 0.10354 0.00441 0.00310 0.00183 0.00000 0.01973 Final Structure Factor Calculation for 04src0794 in P2(1)2(1)2(1) Total number of l.s. parameters = 955 Maximum vector length = 511 Memory required = 10790 / 27090 wR2 = 0.1362 before cycle 5 for 18198 data and 2 / 955 parameters GooF = S = 1.015; Restrained GooF = 1.015 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0553 * P )^2 + 2.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0613 for 12541 Fo > 4sig(Fo) and 0.1038 for all 18198 data wR2 = 0.1362, GooF = S = 1.015, Restrained GooF = 1.015 for all data Occupancy sum of asymmetric unit = 104.00 for non-hydrogen and 92.00 for hydrogen atoms Principal mean square atomic displacements U 0.0734 0.0300 0.0174 C1 0.0619 0.0352 0.0266 C2 0.0432 0.0293 0.0200 C3 0.0456 0.0276 0.0159 C4 0.0582 0.0241 0.0139 C5 0.0713 0.0262 0.0176 C6 0.0789 0.0278 0.0192 C7 0.0830 0.0289 0.0146 C8 0.0689 0.0338 0.0138 C9 0.0459 0.0330 0.0171 C10 0.0607 0.0375 0.0169 C11 0.4856 0.0486 0.0071 C12 may be split into -0.1046 0.4452 0.7035 and -0.0931 0.4388 0.6847 0.5089 0.0400 0.0123 C13 may be split into -0.1547 0.4195 0.7402 and -0.1423 0.4356 0.7224 0.2011 0.0403 0.0170 C14 may be split into -0.1935 0.3644 0.7298 and -0.1999 0.3439 0.7347 0.0347 0.0195 0.0122 C15 0.0316 0.0217 0.0193 C16 0.0399 0.0245 0.0179 C17 0.0444 0.0281 0.0154 C18 0.0461 0.0261 0.0179 C19 0.0440 0.0253 0.0203 C20 0.0577 0.0360 0.0187 C21 0.0599 0.0275 0.0205 C22 0.0626 0.0441 0.0203 C23 0.0905 0.0400 0.0199 C24 0.0794 0.0293 0.0243 C25 0.0359 0.0331 0.0165 C26 0.0444 0.0252 0.0210 C27 0.0729 0.0339 0.0219 C28 0.0658 0.0307 0.0250 C29 0.0571 0.0221 0.0171 C30 0.0598 0.0262 0.0149 C31 0.0491 0.0283 0.0225 C32 0.0449 0.0283 0.0174 C33 0.0784 0.0346 0.0270 C34 0.0936 0.0387 0.0197 C35 0.0566 0.0363 0.0235 C36 0.0375 0.0232 0.0205 C37 0.0365 0.0217 0.0134 C38 0.0481 0.0264 0.0201 C39 0.0511 0.0286 0.0172 C40 0.0506 0.0331 0.0163 C41 0.0485 0.0306 0.0182 C42 0.0490 0.0284 0.0167 C43 0.0372 0.0352 0.0192 C44 0.0332 0.0222 0.0138 N1 0.0530 0.0252 0.0191 N2 0.0684 0.0254 0.0184 N3 0.0311 0.0241 0.0162 N4 0.1183 0.0236 0.0146 N5 0.0738 0.0233 0.0130 N6 0.0594 0.0245 0.0164 N7 0.0830 0.0215 0.0139 N8 0.0430 0.0304 0.0191 N9 0.0496 0.0337 0.0123 N10 0.0336 0.0297 0.0155 N11 0.0544 0.0267 0.0199 O13 0.0441 0.0235 0.0158 N13 0.0380 0.0244 0.0185 N14 0.0366 0.0337 0.0180 N15 0.0549 0.0397 0.0203 O19 0.0580 0.0258 0.0213 O1 0.0294 0.0277 0.0136 O2 0.0377 0.0300 0.0136 O3 0.0526 0.0263 0.0230 O4 0.0474 0.0261 0.0203 O5 0.0508 0.0293 0.0202 O6 0.1845 0.0275 0.0198 O7 0.0338 0.0200 0.0157 O8 0.0314 0.0212 0.0206 O9 0.0324 0.0249 0.0218 O10 0.0375 0.0296 0.0141 O11 0.0634 0.0251 0.0162 O12 0.0563 0.0205 0.0132 N12 0.0445 0.0257 0.0194 O14 0.0562 0.0260 0.0233 O15 0.0382 0.0269 0.0259 O16 0.0381 0.0280 0.0235 O17 0.0302 0.0231 0.0144 O18 0.0423 0.0302 0.0154 N16 0.0259 0.0224 0.0181 O20 0.0381 0.0243 0.0170 O21 0.0318 0.0280 0.0246 O22 0.0480 0.0302 0.0152 O23 0.0421 0.0242 0.0170 O24 0.0283 0.0212 0.0179 P1 0.0263 0.0204 0.0184 P2 0.0491 0.0233 0.0138 P3 0.0333 0.0205 0.0192 P4 0.0839 0.0191 0.0135 P5 0.0438 0.0205 0.0149 P6 0.0283 0.0219 0.0204 P7 0.0350 0.0252 0.0191 P8 0.0320 0.0255 0.0160 P9 0.0299 0.0242 0.0208 P10 0.0305 0.0240 0.0173 P11 0.0346 0.0251 0.0154 P12 0.0514 0.0387 0.0229 Cl1 0.0657 0.0328 0.0294 Cl2 0.0886 0.0356 0.0270 Cl3 0.0436 0.0379 0.0319 Cl4 0.0846 0.0365 0.0256 Cl5 0.0503 0.0368 0.0224 Cl6 0.0562 0.0395 0.0218 Cl7 0.0502 0.0322 0.0232 Cl8 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.014 0.021 0.027 0.034 0.041 0.049 0.060 0.076 0.105 1.000 Number in group 1947. 1874. 1671. 2033. 1792. 1680. 1736. 1909. 1735. 1821. GooF 1.021 0.969 1.025 1.001 1.030 1.063 1.028 0.996 1.057 0.966 K 2.284 1.196 1.108 1.035 1.022 1.012 1.019 1.013 1.008 1.004 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.32 1.65 inf Number in group 1832. 1809. 1839. 1832. 1801. 1827. 1814. 1811. 1798. 1835. GooF 0.973 0.965 0.969 0.982 1.037 1.010 1.013 0.993 1.019 1.174 K 0.992 1.031 1.042 1.050 1.062 1.040 1.013 1.003 0.996 1.006 R1 0.286 0.229 0.180 0.153 0.121 0.104 0.072 0.045 0.039 0.034 Recommended weighting scheme: WGHT 0.0521 3.2181 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 2 6 230893.80 502040.41 8.68 1.000 3.88 -1 5 23 7901.22 14960.09 6.77 0.173 1.34 2 22 2 -288.12 1008.16 6.13 0.045 0.78 -3 12 9 6304.30 3927.19 6.13 0.088 1.29 0 12 6 7440.88 4910.83 6.10 0.099 1.40 0 10 5 593.58 145.56 5.99 0.017 1.68 6 6 12 8681.24 4801.66 5.90 0.098 1.51 3 4 3 285.05 44.01 5.62 0.009 3.02 0 12 0 978.11 119.40 5.41 0.015 1.45 3 12 9 5750.38 3931.75 5.15 0.088 1.29 -6 6 18 9869.14 5894.91 5.10 0.108 1.29 7 7 21 7545.07 4066.42 5.09 0.090 1.11 3 0 29 2341.27 0.49 5.08 0.001 1.13 1 0 24 7814.72 12975.58 5.06 0.161 1.40 5 0 5 304.74 0.01 5.02 0.000 2.53 -2 22 5 2896.52 6279.16 5.01 0.112 0.78 -5 5 15 537.81 70.62 4.93 0.012 1.55 -7 16 5 474.80 1078.75 4.73 0.046 0.94 5 6 0 4144.50 2981.99 4.70 0.077 1.98 4 2 6 4901.30 3615.58 4.57 0.085 2.76 7 14 0 472.30 41.88 4.49 0.009 1.05 0 12 3 1126.90 315.76 4.45 0.025 1.43 9 6 9 2102.49 1018.86 4.34 0.045 1.26 6 2 3 261.48 596.87 4.26 0.034 2.16 3 0 14 9274.88 7094.09 4.23 0.119 2.13 4 2 9 4149.33 3114.43 4.20 0.079 2.42 6 6 18 9626.12 5874.00 4.18 0.108 1.29 -3 5 23 238.52 1127.05 4.16 0.047 1.30 -6 4 31 1223.07 184.33 4.16 0.019 0.96 3 0 31 1949.27 497.64 4.12 0.031 1.06 4 5 12 291.63 592.21 4.12 0.034 1.84 -4 2 6 4696.81 3603.35 4.06 0.085 2.76 9 6 3 767.74 302.44 4.03 0.025 1.33 1 5 23 8295.67 14923.89 4.00 0.172 1.34 -9 6 9 1874.08 1014.65 3.91 0.045 1.26 6 6 15 2797.85 1695.18 3.90 0.058 1.40 -8 12 11 486.83 965.73 3.90 0.044 1.04 10 0 13 1106.76 66.76 3.89 0.012 1.21 -6 4 1 283.53 73.86 3.86 0.012 2.01 -4 2 9 3998.15 3099.17 3.79 0.079 2.42 3 0 8 25229.60 20198.25 3.73 0.201 3.09 -6 1 19 116.44 720.66 3.70 0.038 1.40 1 0 12 6810.87 4938.87 3.70 0.099 2.75 5 5 15 411.31 71.46 3.66 0.012 1.55 -1 1 13 1438.09 2113.09 3.63 0.065 2.52 2 8 8 3366.02 2640.63 3.61 0.073 1.86 1 10 31 1749.60 892.76 3.59 0.042 0.92 0 5 25 614.52 1531.14 3.58 0.055 1.26 -4 4 6 421.29 257.07 3.56 0.023 2.42 -2 8 8 3381.99 2637.93 3.53 0.072 1.86 Bond lengths and angles C1 - Distance Angles O1 1.4777 (0.0059) C2 1.4992 (0.0076) 112.01 (0.43) H1A 0.9900 109.21 109.21 H1B 0.9900 109.21 109.21 107.90 C1 - O1 C2 H1A C2 - Distance Angles C3 1.4950 (0.0065) C1 1.4992 (0.0077) 109.85 (0.45) H2A 0.9900 109.70 109.70 H2B 0.9900 109.70 109.70 108.19 C2 - C3 C1 H2A C3 - Distance Angles N4 1.4712 (0.0060) C2 1.4950 (0.0065) 111.99 (0.43) H3A 0.9900 109.22 109.21 H3B 0.9900 109.21 109.21 107.91 C3 - N4 C2 H3A C4 - Distance Angles O2 1.4605 (0.0053) C5 1.4831 (0.0071) 109.63 (0.38) H4A 0.9900 109.75 109.75 H4B 0.9900 109.74 109.74 108.22 C4 - O2 C5 H4A C5 - Distance Angles O3 1.4140 (0.0059) C4 1.4831 (0.0071) 109.26 (0.41) H5A 0.9900 109.83 109.83 H5B 0.9900 109.83 109.83 108.26 C5 - O3 C4 H5A C6 - Distance Angles O3 1.4211 (0.0060) C7 1.4983 (0.0079) 108.64 (0.47) H6A 0.9900 109.96 109.96 H6B 0.9900 109.96 109.96 108.35 C6 - O3 C7 H6A C7 - Distance Angles O4 1.4077 (0.0065) C6 1.4983 (0.0079) 110.28 (0.42) H7A 0.9900 109.60 109.60 H7B 0.9900 109.60 109.60 108.13 C7 - O4 C6 H7A C8 - Distance Angles O4 1.4156 (0.0064) C9 1.4940 (0.0082) 109.27 (0.41) H8A 0.9900 109.82 109.82 H8B 0.9900 109.82 109.82 108.26 C8 - O4 C9 H8A C9 - Distance Angles O5 1.4336 (0.0058) C8 1.4940 (0.0082) 114.75 (0.46) H9A 0.9900 108.58 108.58 H9B 0.9900 108.58 108.58 107.55 C9 - O5 C8 H9A C10 - Distance Angles O5 1.4041 (0.0056) C11 1.4875 (0.0071) 107.85 (0.40) H10A 0.9900 110.14 110.14 H10B 0.9900 110.14 110.14 108.45 C10 - O5 C11 H10A C11 - Distance Angles O6 1.4418 (0.0058) C10 1.4875 (0.0071) 107.10 (0.41) H11A 0.9900 110.30 110.30 H11B 0.9900 110.30 110.30 108.55 C11 - O6 C10 H11A C12 - Distance Angles C13 1.4494 (0.0191) O7 1.5040 (0.0111) 110.54 (0.80) H12A 0.9900 109.54 109.54 H12B 0.9900 109.55 109.54 108.10 C12 - C13 O7 H12A C13 - Distance Angles C14 1.4337 (0.0125) C12 1.4494 (0.0191) 112.83 (0.86) H13A 0.9900 109.02 109.03 H13B 0.9900 109.02 109.02 107.80 C13 - C14 C12 H13A C14 - Distance Angles C13 1.4337 (0.0125) N8 1.4800 (0.0081) 110.88 (0.63) H14A 0.9900 109.47 109.46 H14B 0.9900 109.46 109.46 108.05 C14 - C13 N8 H14A C15 - Distance Angles O8 1.4653 (0.0052) C16 1.4760 (0.0066) 108.72 (0.36) H15A 0.9900 109.94 109.94 H15B 0.9900 109.94 109.94 108.33 C15 - O8 C16 H15A C16 - Distance Angles O9 1.4252 (0.0053) C15 1.4760 (0.0066) 109.78 (0.40) H16A 0.9900 109.71 109.71 H16B 0.9900 109.71 109.71 108.19 C16 - O9 C15 H16A C17 - Distance Angles O9 1.4395 (0.0057) C18 1.4845 (0.0069) 108.92 (0.42) H17A 0.9900 109.90 109.90 H17B 0.9900 109.90 109.90 108.31 C17 - O9 C18 H17A C18 - Distance Angles O10 1.4210 (0.0058) C17 1.4845 (0.0069) 108.96 (0.39) H18A 0.9900 109.89 109.89 H18B 0.9900 109.89 109.89 108.30 C18 - O10 C17 H18A C19 - Distance Angles O10 1.4243 (0.0058) C20 1.5117 (0.0071) 108.00 (0.39) H19A 0.9900 110.10 110.10 H19B 0.9900 110.10 110.10 108.43 C19 - O10 C20 H19A C20 - Distance Angles O11 1.4274 (0.0056) C19 1.5117 (0.0071) 115.03 (0.42) H20A 0.9900 108.51 108.51 H20B 0.9900 108.51 108.51 107.52 C20 - O11 C19 H20A C21 - Distance Angles O11 1.4129 (0.0056) C22 1.4659 (0.0071) 109.26 (0.43) H21A 0.9900 109.82 109.82 H21B 0.9900 109.83 109.83 108.26 C21 - O11 C22 H21A C22 - Distance Angles O12 1.4364 (0.0059) C21 1.4659 (0.0072) 107.71 (0.43) H22A 0.9900 110.17 110.17 H22B 0.9900 110.17 110.16 108.47 C22 - O12 C21 H22A C23 - Distance Angles N12 1.4759 (0.0067) C24 1.5082 (0.0077) 111.54 (0.45) H23A 0.9900 109.31 109.31 H23B 0.9900 109.32 109.31 107.96 C23 - N12 C24 H23A C24 - Distance Angles C23 1.5082 (0.0077) C25 1.5101 (0.0084) 112.04 (0.46) H24A 0.9900 109.20 109.20 H24B 0.9900 109.20 109.20 107.90 C24 - C23 C25 H24A C25 - Distance Angles O13 1.4532 (0.0061) C24 1.5101 (0.0084) 110.09 (0.44) H25A 0.9900 109.64 109.64 H25B 0.9900 109.64 109.64 108.15 C25 - O13 C24 H25A C26 - Distance Angles O14 1.4389 (0.0052) C27 1.5182 (0.0068) 110.17 (0.38) H26A 0.9900 109.62 109.62 H26B 0.9900 109.62 109.62 108.14 C26 - O14 C27 H26A C27 - Distance Angles O15 1.4144 (0.0054) C26 1.5182 (0.0068) 105.48 (0.37) H27A 0.9900 110.64 110.64 H27B 0.9900 110.65 110.65 108.77 C27 - O15 C26 H27A C28 - Distance Angles O15 1.4237 (0.0064) C29 1.4824 (0.0080) 113.91 (0.50) H28A 0.9900 108.77 108.77 H28B 0.9900 108.77 108.77 107.66 C28 - O15 C29 H28A C29 - Distance Angles O16 1.4369 (0.0062) C28 1.4824 (0.0080) 108.69 (0.44) H29A 0.9900 109.95 109.95 H29B 0.9900 109.95 109.95 108.34 C29 - O16 C28 H29A C30 - Distance Angles O16 1.4260 (0.0061) C31 1.4962 (0.0072) 109.67 (0.39) H30A 0.9900 109.74 109.74 H30B 0.9900 109.73 109.73 108.21 C30 - O16 C31 H30A C31 - Distance Angles O17 1.4245 (0.0059) C30 1.4962 (0.0073) 109.23 (0.42) H31A 0.9900 109.83 109.83 H31B 0.9900 109.83 109.83 108.27 C31 - O17 C30 H31A C32 - Distance Angles O17 1.4250 (0.0059) C33 1.4926 (0.0075) 108.92 (0.43) H32A 0.9900 109.90 109.90 H32B 0.9900 109.90 109.90 108.31 C32 - O17 C33 H32A C33 - Distance Angles O18 1.4572 (0.0054) C32 1.4926 (0.0075) 109.37 (0.38) H33A 0.9900 109.80 109.80 H33B 0.9900 109.80 109.80 108.25 C33 - O18 C32 H33A C34 - Distance Angles O19 1.4537 (0.0064) C35 1.4802 (0.0083) 111.33 (0.46) H34A 0.9900 109.36 109.36 H34B 0.9900 109.36 109.36 107.99 C34 - O19 C35 H34A C35 - Distance Angles C34 1.4802 (0.0083) C36 1.5178 (0.0073) 111.85 (0.48) H35A 0.9900 109.25 109.25 H35B 0.9900 109.25 109.25 107.93 C35 - C34 C36 H35A C36 - Distance Angles N16 1.4642 (0.0066) C35 1.5178 (0.0073) 112.32 (0.46) H36A 0.9900 109.14 109.14 H36B 0.9900 109.14 109.14 107.86 C36 - N16 C35 H36A C37 - Distance Angles O20 1.4565 (0.0055) C38 1.4886 (0.0066) 108.69 (0.37) H37A 0.9900 109.95 109.95 H37B 0.9900 109.95 109.95 108.34 C37 - O20 C38 H37A C38 - Distance Angles O21 1.3974 (0.0053) C37 1.4886 (0.0067) 109.77 (0.40) H38A 0.9900 109.71 109.71 H38B 0.9900 109.71 109.71 108.20 C38 - O21 C37 H38A C39 - Distance Angles O21 1.4271 (0.0058) C40 1.4963 (0.0071) 109.58 (0.44) H39A 0.9900 109.76 109.75 H39B 0.9900 109.76 109.75 108.22 C39 - O21 C40 H39A C40 - Distance Angles O22 1.4111 (0.0058) C39 1.4963 (0.0071) 109.29 (0.40) H40A 0.9900 109.82 109.82 H40B 0.9900 109.82 109.82 108.26 C40 - O22 C39 H40A C41 - Distance Angles O22 1.4311 (0.0059) C42 1.4778 (0.0073) 109.98 (0.41) H41A 0.9900 109.67 109.67 H41B 0.9900 109.66 109.67 108.17 C41 - O22 C42 H41A C42 - Distance Angles O23 1.4278 (0.0057) C41 1.4778 (0.0073) 112.74 (0.43) H42A 0.9900 109.04 109.04 H42B 0.9900 109.04 109.04 107.81 C42 - O23 C41 H42A C43 - Distance Angles O23 1.4098 (0.0052) C44 1.4917 (0.0072) 105.94 (0.39) H43A 0.9900 110.55 110.55 H43B 0.9900 110.55 110.55 108.71 C43 - O23 C44 H43A C44 - Distance Angles O24 1.4548 (0.0051) C43 1.4917 (0.0072) 109.60 (0.38) H44A 0.9900 109.75 109.75 H44B 0.9900 109.75 109.75 108.22 C44 - O24 C43 H44A N1 - Distance Angles P2 1.5754 (0.0038) P1 1.6072 (0.0042) 120.73 (0.25) N1 - P2 N2 - Distance Angles P2 1.5671 (0.0043) P3 1.5842 (0.0043) 120.34 (0.26) N2 - P2 N3 - Distance Angles P3 1.5649 (0.0044) P1 1.5740 (0.0045) 122.41 (0.28) N3 - P3 N4 - Distance Angles C3 1.4712 (0.0060) P1 1.6331 (0.0043) 116.65 (0.34) H4N 0.8810 (0.0601) 110.77 (3.93) 119.21 (4.04) N4 - C3 P1 N5 - Distance Angles P5 1.5596 (0.0047) P4 1.5863 (0.0051) 122.24 (0.30) N5 - P5 N6 - Distance Angles P6 1.5744 (0.0044) P5 1.5791 (0.0044) 120.51 (0.26) N6 - P6 N7 - Distance Angles P6 1.5718 (0.0040) P4 1.5928 (0.0045) 121.37 (0.27) N7 - P6 N8 - Distance Angles C14 1.4800 (0.0081) P4 1.5774 (0.0051) 118.11 (0.50) H8N 0.7607 (0.0449) 103.15 (3.44) 122.73 (3.63) N8 - C14 P4 N9 - Distance Angles P8 1.5644 (0.0043) P7 1.5971 (0.0043) 123.64 (0.27) N9 - P8 N10 - Distance Angles P8 1.5826 (0.0044) P9 1.5827 (0.0041) 120.81 (0.26) N10 - P8 N11 - Distance Angles P9 1.5788 (0.0039) P7 1.5883 (0.0044) 122.09 (0.26) N11 - P9 O13 - Distance Angles C25 1.4532 (0.0061) P7 1.5783 (0.0031) 117.17 (0.32) O13 - C25 N13 - Distance Angles P11 1.5642 (0.0040) P10 1.6051 (0.0045) 122.02 (0.26) N13 - P11 N14 - Distance Angles P12 1.5650 (0.0041) P11 1.5846 (0.0041) 120.77 (0.25) N14 - P12 N15 - Distance Angles P12 1.5581 (0.0042) P10 1.6075 (0.0042) 124.08 (0.27) N15 - P12 O19 - Distance Angles C34 1.4537 (0.0064) P10 1.5722 (0.0033) 120.13 (0.33) O19 - C34 O1 - Distance Angles C1 1.4777 (0.0059) P1 1.5847 (0.0032) 115.68 (0.30) O1 - C1 O2 - Distance Angles C4 1.4605 (0.0053) P2 1.5551 (0.0035) 120.27 (0.30) O2 - C4 O3 - Distance Angles C5 1.4140 (0.0059) C6 1.4211 (0.0060) 111.71 (0.41) O3 - C5 O4 - Distance Angles C7 1.4077 (0.0065) C8 1.4156 (0.0064) 113.11 (0.41) O4 - C7 O5 - Distance Angles C10 1.4041 (0.0056) C9 1.4336 (0.0059) 113.64 (0.37) O5 - C10 O6 - Distance Angles C11 1.4418 (0.0058) P3 1.5651 (0.0036) 122.20 (0.33) O6 - C11 O7 - Distance Angles C12 1.5040 (0.0111) P4 1.5489 (0.0038) 115.77 (0.40) O7 - C12 O8 - Distance Angles C15 1.4653 (0.0052) P6 1.5535 (0.0036) 120.91 (0.29) O8 - C15 O9 - Distance Angles C16 1.4252 (0.0053) C17 1.4395 (0.0057) 112.01 (0.37) O9 - C16 O10 - Distance Angles C18 1.4210 (0.0058) C19 1.4243 (0.0058) 111.61 (0.36) O10 - C18 O11 - Distance Angles C21 1.4129 (0.0056) C20 1.4274 (0.0056) 114.04 (0.37) O11 - C21 O12 - Distance Angles C22 1.4364 (0.0059) P5 1.5591 (0.0036) 121.43 (0.33) O12 - C22 N12 - Distance Angles C23 1.4759 (0.0067) P7 1.6100 (0.0046) 119.58 (0.37) H12N 0.7508 (0.0410) 112.81 (3.29) 119.60 (3.44) N12 - C23 P7 O14 - Distance Angles C26 1.4389 (0.0052) P8 1.5731 (0.0034) 122.24 (0.29) O14 - C26 O15 - Distance Angles C27 1.4144 (0.0054) C28 1.4237 (0.0064) 113.82 (0.37) O15 - C27 O16 - Distance Angles C30 1.4260 (0.0061) C29 1.4369 (0.0062) 110.86 (0.39) O16 - C30 O17 - Distance Angles C31 1.4245 (0.0059) C32 1.4250 (0.0059) 111.87 (0.40) O17 - C31 O18 - Distance Angles C33 1.4572 (0.0054) P9 1.5504 (0.0036) 120.60 (0.30) O18 - C33 N16 - Distance Angles C36 1.4642 (0.0066) P10 1.5993 (0.0049) 120.53 (0.39) H16N 0.6971 (0.0491) 108.54 (4.60) 126.27 (4.81) N16 - C36 P10 O20 - Distance Angles C37 1.4565 (0.0055) P11 1.5569 (0.0035) 121.74 (0.29) O20 - C37 O21 - Distance Angles C38 1.3974 (0.0053) C39 1.4271 (0.0058) 111.59 (0.38) O21 - C38 O22 - Distance Angles C40 1.4111 (0.0058) C41 1.4311 (0.0059) 113.13 (0.37) O22 - C40 O23 - Distance Angles C43 1.4098 (0.0052) C42 1.4278 (0.0057) 114.82 (0.37) O23 - C43 O24 - Distance Angles C44 1.4548 (0.0051) P12 1.5697 (0.0033) 120.43 (0.29) O24 - C44 P1 - Distance Angles N3 1.5740 (0.0045) O1 1.5847 (0.0032) 108.03 (0.23) N1 1.6072 (0.0042) 116.80 (0.21) 105.62 (0.20) N4 1.6331 (0.0043) 109.53 (0.25) 106.34 (0.20) 109.95 (0.22) P1 - N3 O1 N1 P2 - Distance Angles O2 1.5551 (0.0035) N2 1.5671 (0.0043) 111.98 (0.21) N1 1.5754 (0.0038) 106.61 (0.20) 118.62 (0.22) Cl1 2.0307 (0.0017) 102.23 (0.13) 107.60 (0.17) 108.55 (0.16) P2 - O2 N2 N1 P3 - Distance Angles O6 1.5651 (0.0036) N3 1.5649 (0.0044) 107.16 (0.22) N2 1.5842 (0.0043) 111.05 (0.21) 118.31 (0.23) Cl2 2.0321 (0.0019) 102.79 (0.15) 110.08 (0.20) 106.37 (0.17) P3 - O6 N3 N2 P4 - Distance Angles O7 1.5489 (0.0038) N8 1.5774 (0.0051) 107.59 (0.30) N5 1.5863 (0.0051) 107.54 (0.29) 108.99 (0.28) N7 1.5928 (0.0045) 105.36 (0.24) 109.68 (0.26) 117.23 (0.22) P4 - O7 N8 N5 P5 - Distance Angles O12 1.5591 (0.0036) N5 1.5596 (0.0047) 107.61 (0.24) N6 1.5791 (0.0044) 111.48 (0.23) 118.25 (0.25) Cl3 2.0415 (0.0023) 101.83 (0.16) 110.32 (0.24) 106.12 (0.19) P5 - O12 N5 N6 P6 - Distance Angles O8 1.5535 (0.0037) N7 1.5718 (0.0040) 107.78 (0.22) N6 1.5744 (0.0044) 112.01 (0.22) 118.23 (0.23) Cl4 2.0328 (0.0019) 101.96 (0.14) 108.47 (0.18) 107.10 (0.19) P6 - O8 N7 N6 P7 - Distance Angles O13 1.5783 (0.0032) N11 1.5883 (0.0044) 106.77 (0.21) N9 1.5971 (0.0043) 106.81 (0.22) 116.02 (0.22) N12 1.6100 (0.0046) 106.58 (0.22) 109.10 (0.23) 111.05 (0.25) P7 - O13 N11 N9 P8 - Distance Angles N9 1.5644 (0.0043) O14 1.5731 (0.0034) 111.66 (0.20) N10 1.5826 (0.0045) 117.34 (0.22) 109.36 (0.22) Cl5 2.0088 (0.0018) 109.96 (0.18) 97.36 (0.14) 109.31 (0.17) P8 - N9 O14 N10 P9 - Distance Angles O18 1.5504 (0.0037) N11 1.5788 (0.0039) 107.14 (0.21) N10 1.5827 (0.0041) 112.02 (0.22) 118.31 (0.23) Cl6 2.0345 (0.0018) 101.72 (0.14) 108.18 (0.16) 108.14 (0.16) P9 - O18 N11 N10 P10 - Distance Angles O19 1.5722 (0.0033) N16 1.5993 (0.0050) 105.92 (0.22) N13 1.6051 (0.0045) 106.16 (0.22) 109.84 (0.24) N15 1.6075 (0.0042) 108.16 (0.22) 111.46 (0.24) 114.77 (0.21) P10 - O19 N16 N13 P11 - Distance Angles O20 1.5569 (0.0035) N13 1.5642 (0.0040) 107.12 (0.20) N14 1.5846 (0.0041) 111.70 (0.20) 118.48 (0.23) Cl7 2.0261 (0.0018) 102.18 (0.14) 108.42 (0.17) 107.68 (0.16) P11 - O20 N13 N14 P12 - Distance Angles N15 1.5581 (0.0042) N14 1.5650 (0.0042) 117.17 (0.22) O24 1.5697 (0.0033) 112.31 (0.20) 109.94 (0.21) Cl8 2.0162 (0.0017) 110.38 (0.18) 108.86 (0.16) 96.12 (0.13) P12 - N15 N14 O24 Cl1 - Distance Angles P2 2.0307 (0.0017) Cl1 - Cl2 - Distance Angles P3 2.0321 (0.0019) Cl2 - Cl3 - Distance Angles P5 2.0415 (0.0023) Cl3 - Cl4 - Distance Angles P6 2.0328 (0.0019) Cl4 - Cl5 - Distance Angles P8 2.0088 (0.0018) Cl5 - Cl6 - Distance Angles P9 2.0345 (0.0018) Cl6 - Cl7 - Distance Angles P11 2.0261 (0.0018) Cl7 - Cl8 - Distance Angles P12 2.0162 (0.0017) Cl8 - FMAP and GRID set by program FMAP 2 3 38 GRID -0.714 -2 -2 0.714 2 2 R1 = 0.0884 for 9972 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.48 at 0.3637 0.3748 0.1164 [ 1.39 A from H33A ] Deepest hole -0.65 at 0.6431 0.5809 0.2235 [ 0.31 A from C13 ] Mean = 0.00, Rms deviation from mean = 0.12 e/A^3, Highest memory used = 9810 / 56743 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 1.1363 0.6252 0.6164 1.00000 0.05 0.48 1.39 H33A 1.50 N10 2.09 C33 2.18 H6A Q2 1 0.9487 0.4588 0.1711 1.00000 0.05 0.48 0.89 P1 0.89 N3 1.85 N1 1.90 P3 Q3 1 1.1402 0.8416 0.5349 1.00000 0.05 0.47 1.43 O15 1.66 H29B 1.73 H27A 1.92 C29 Q4 1 1.0453 0.6211 0.1439 1.00000 0.05 0.47 1.00 N2 1.65 P2 2.24 CL1 2.26 H4B Q5 1 -0.1235 0.6609 0.3793 1.00000 0.05 0.46 1.41 H37B 1.60 N14 2.14 H31B 2.15 H30A Q6 1 1.1241 0.8365 0.7024 1.00000 0.05 0.46 1.74 N11 1.80 H37A 1.97 H14B 1.98 H8N Q7 1 0.0651 0.5163 0.3793 1.00000 0.05 0.44 0.92 N15 0.98 P12 1.90 O24 2.01 N14 Q8 1 0.9271 0.5938 0.0480 1.00000 0.05 0.43 0.96 H11A 1.07 H11B 1.16 C11 2.16 O6 Q9 1 0.0509 0.1387 0.6423 1.00000 0.05 0.43 0.83 N6 1.35 P6 2.17 CL4 2.23 P5 Q10 1 1.1363 0.8408 0.3946 1.00000 0.05 0.43 2.08 H28A 2.69 H1B 2.71 N3 2.84 O6 No peaks closer than 4 Angstroms to each other Time profile in seconds ----------------------- 0.05: Read and process instructions 0.00: Fit rigid groups 0.02: 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 0.02: Analyse other restraints etc. 2.89: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.06: Set up l.s. refinement 0.00: Generate idealized H-atoms 58.39: Structure factors and derivatives 83.06: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.05: Apply other restraints 5.91: Solve l.s. equations 0.00: Generate HTAB table 0.03: Other dependent quantities, CIF, tables 0.38: Analysis of variance 0.14: Merge reflections for Fourier and .fcf 0.14: Fourier summations 0.33: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04src0794 finished at 15:59:18 Total CPU time: 151.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++