TITL rudi006_a.res in P-1 REM Old TITL rudi006 in P-1 REM SHELXT solution in P-1: R1 0.139, Rweak 0.007, Alpha 0.074 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C46 B2 Cl22 In2 CELL 1.54178 15.4516 15.9289 16.4252 105.997 114.897 105.715 ZERR 4 0.0005 0.0005 0.0006 0.001 0.001 0.001 LATT 1 SFAC C H B Cl In N UNIT 40 96 44 44 4 12 SIMU 0.002 0.004 2 In1 > C9A SADI 0.002 C19 H19 C20 H20 RIGU In1 > C9A SADI 0.002 N1 C5 N1 C5A N1 C6 N1 C6A N3 C9A N3 C9 N3 C8A N3 C8 SADI 0.002 N2 C7A N2 C7 SADI 0.002 N1 C1A N1 C1 N3 C4A N3 C4 SADI 0.002 C4 C3 C4A C3A C2 C1 C2A C1A SADI 0.002 N2 C2 N2 C2A N2 C3A N2 C3 L.S. 20 PLAN 5 SIZE 0.132 0.186 0.236 TEMP -173.15 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta OMIT -15 16 1 OMIT -5 -1 4 OMIT -4 0 5 OMIT -1 -5 3 OMIT -1 -3 1 OMIT 0 -4 5 OMIT 0 -2 2 OMIT 0 2 0 OMIT 2 0 0 OMIT 4 -4 0 WGHT 0.0608 5.0646 FVAR 0.18969 0.78243 REM REM REM In1 5 0.155080 0.532369 0.701928 11.00000 0.02147 0.02098 = 0.01737 0.00637 0.00761 0.01566 N1 6 0.324608 0.661090 0.860972 11.00000 0.02983 0.01518 = 0.01856 0.00917 0.00957 0.00868 N2 6 0.269976 0.451906 0.755482 11.00000 0.02040 0.01493 = 0.02031 0.01071 0.01317 0.01131 N3 6 0.220136 0.500385 0.585799 11.00000 0.02775 0.01747 = 0.02006 0.00950 0.01156 0.01001 PART 1 C1 1 0.362749 0.605418 0.913000 21.00000 0.02350 0.01633 = 0.01869 0.01181 0.01241 0.00859 AFIX 23 H1a 2 0.311817 0.575040 0.929813 21.00000 -1.20000 H1b 2 0.432388 0.649760 0.976364 21.00000 -1.20000 AFIX 0 C2 1 0.374430 0.526679 0.847228 21.00000 0.02085 0.01652 = 0.01999 0.01137 0.01176 0.01006 AFIX 23 H2a 2 0.422120 0.557091 0.827372 21.00000 -1.20000 H2b 2 0.407761 0.494658 0.886214 21.00000 -1.20000 AFIX 0 C3 1 0.283947 0.406105 0.672691 21.00000 0.02217 0.01675 = 0.02258 0.00856 0.01421 0.01264 AFIX 23 H3a 2 0.218778 0.344897 0.620504 21.00000 -1.20000 H3b 2 0.343901 0.389208 0.699161 21.00000 -1.20000 AFIX 0 C4 1 0.305758 0.472246 0.625309 21.00000 0.02364 0.01814 = 0.02179 0.00869 0.01411 0.01089 AFIX 23 H4a 2 0.373651 0.531493 0.676120 21.00000 -1.20000 H4b 2 0.313316 0.438055 0.570247 21.00000 -1.20000 AFIX 0 C5 1 0.401596 0.726317 0.848262 21.00000 0.02763 0.01998 = 0.01929 0.00669 0.01155 0.00812 AFIX 137 H5a 2 0.419978 0.687332 0.806558 21.00000 -1.50000 H5b 2 0.466122 0.772376 0.914100 21.00000 -1.50000 H5c 2 0.369588 0.762366 0.815725 21.00000 -1.50000 AFIX 0 C6 1 0.290932 0.721019 0.916724 21.00000 0.03248 0.01802 = 0.01574 0.00727 0.01059 0.01031 AFIX 137 H6a 2 0.264789 0.758558 0.882569 21.00000 -1.50000 H6b 2 0.351776 0.765754 0.985126 21.00000 -1.50000 H6c 2 0.234027 0.678258 0.919237 21.00000 -1.50000 AFIX 0 C7 1 0.219760 0.375913 0.777887 21.00000 0.02498 0.01657 = 0.02303 0.01324 0.01351 0.00820 AFIX 137 H7a 2 0.213468 0.406222 0.834467 21.00000 -1.50000 H7b 2 0.263689 0.341754 0.795183 21.00000 -1.50000 H7c 2 0.148793 0.329322 0.718883 21.00000 -1.50000 AFIX 0 C8 1 0.121576 0.419138 0.493391 21.00000 0.03056 0.01979 = 0.02060 0.00627 0.01135 0.01229 AFIX 137 H8a 2 0.137077 0.395967 0.441716 21.00000 -1.50000 H8b 2 0.067311 0.442093 0.469172 21.00000 -1.50000 H8c 2 0.095240 0.365691 0.508247 21.00000 -1.50000 AFIX 0 C9 1 0.251422 0.582800 0.562454 21.00000 0.03647 0.01914 = 0.02484 0.01138 0.01486 0.00759 AFIX 137 H9a 2 0.316454 0.637743 0.622368 21.00000 -1.50000 H9b 2 0.194069 0.602694 0.541137 21.00000 -1.50000 H9c 2 0.264444 0.562491 0.508413 21.00000 -1.50000 AFIX 0 PART 2 C1A 1 0.395874 0.616027 0.892146 -21.00000 0.02607 0.01675 = 0.01974 0.01074 0.01029 0.00769 AFIX 23 H1Aa 2 0.444952 0.652617 0.965894 -21.00000 -1.20000 H1Ab 2 0.439684 0.625153 0.862486 -21.00000 -1.20000 AFIX 0 C2A 1 0.346317 0.508460 0.865872 -21.00000 0.02303 0.01595 = 0.01988 0.01112 0.01127 0.00998 AFIX 23 H2Aa 2 0.402585 0.486395 0.887552 -21.00000 -1.20000 H2Ab 2 0.308711 0.497884 0.900940 -21.00000 -1.20000 AFIX 0 C3A 1 0.320782 0.432292 0.697649 -21.00000 0.02239 0.01671 = 0.02164 0.00912 0.01388 0.01150 AFIX 23 H3Aa 2 0.327951 0.371386 0.692177 -21.00000 -1.20000 H3Ab 2 0.392726 0.486397 0.732365 -21.00000 -1.20000 AFIX 0 C4A 1 0.251461 0.422669 0.593723 -21.00000 0.02436 0.01806 = 0.02152 0.00841 0.01356 0.01133 AFIX 23 H4Aa 2 0.289526 0.416133 0.558420 -21.00000 -1.20000 H4Ab 2 0.185581 0.360923 0.556686 -21.00000 -1.20000 AFIX 0 C5A 1 0.401993 0.745093 0.866630 -21.00000 0.02556 0.01816 = 0.01686 0.00621 0.01472 0.01126 AFIX 137 H5Aa 2 0.435881 0.721830 0.832641 -21.00000 -1.50000 H5Ab 2 0.456469 0.790669 0.937080 -21.00000 -1.50000 H5Ac 2 0.364758 0.778283 0.833909 -21.00000 -1.50000 AFIX 0 C6A 1 0.304350 0.698972 0.940914 -21.00000 0.03308 0.01980 = 0.01665 0.01216 0.01047 0.00308 AFIX 137 H6Aa 2 0.259719 0.732197 0.921952 -21.00000 -1.50000 H6Ab 2 0.372207 0.745059 1.003955 -21.00000 -1.50000 H6Ac 2 0.267733 0.644701 0.949680 -21.00000 -1.50000 AFIX 0 C7A 1 0.195749 0.358226 0.737865 -21.00000 0.02267 0.01526 = 0.01956 0.01281 0.01343 0.01072 AFIX 137 H7Aa 2 0.157084 0.370420 0.770636 -21.00000 -1.50000 H7Ab 2 0.235952 0.324486 0.765655 -21.00000 -1.50000 H7Ac 2 0.144959 0.317613 0.665614 -21.00000 -1.50000 AFIX 0 C8A 1 0.134239 0.467998 0.481245 -21.00000 0.03265 0.02142 = 0.02198 0.00845 0.01212 0.00874 AFIX 137 H8Aa 2 0.152460 0.436351 0.434829 -21.00000 -1.50000 H8Ab 2 0.126319 0.524539 0.472731 -21.00000 -1.50000 H8Ac 2 0.067165 0.421698 0.467072 -21.00000 -1.50000 AFIX 0 C9A 1 0.319478 0.569235 0.602450 -21.00000 0.02957 0.01861 = 0.02242 0.00914 0.01226 0.00986 AFIX 137 H9Aa 2 0.381172 0.573833 0.659262 -21.00000 -1.50000 H9Ab 2 0.320874 0.633699 0.616990 -21.00000 -1.50000 H9Ac 2 0.321979 0.545632 0.542092 -21.00000 -1.50000 AFIX 0 PART 0 In2 5 0.656447 1.010370 0.710723 11.00000 0.01702 0.01839 = 0.01734 0.00888 0.00923 0.01164 N4 6 0.589491 0.835945 0.588572 11.00000 0.01439 0.01898 = 0.01726 0.00710 0.00669 0.00748 N5 6 0.813496 0.976648 0.749706 11.00000 0.01306 0.01581 = 0.01608 0.00772 0.00846 0.00615 N6 6 0.715392 0.992334 0.871681 11.00000 0.01656 0.01664 = 0.01492 0.00546 0.00868 0.00999 C10 1 0.682519 0.834700 0.583918 11.00000 0.01983 0.02117 = 0.01624 0.00575 0.01036 0.01004 AFIX 23 H10a 2 0.698441 0.874844 0.550963 11.00000 -1.20000 H10b 2 0.665127 0.767068 0.542590 11.00000 -1.20000 AFIX 0 C11 1 0.780203 0.873402 0.687182 11.00000 0.01862 0.02054 = 0.02008 0.00863 0.01264 0.01255 AFIX 23 H11a 2 0.764322 0.833768 0.720583 11.00000 -1.20000 H11b 2 0.839249 0.867482 0.680400 11.00000 -1.20000 AFIX 0 C12 1 0.871951 1.003047 0.858150 11.00000 0.01415 0.02194 = 0.01787 0.00937 0.00739 0.00901 AFIX 23 H12a 2 0.907575 1.074893 0.896901 11.00000 -1.20000 H12b 2 0.927816 0.980127 0.873788 11.00000 -1.20000 AFIX 0 C13 1 0.799773 0.959470 0.890700 11.00000 0.01845 0.02009 = 0.01580 0.00796 0.00931 0.01295 AFIX 23 H13a 2 0.766383 0.887517 0.854040 11.00000 -1.20000 H13b 2 0.843016 0.978201 0.963212 11.00000 -1.20000 AFIX 0 C14 1 0.507105 0.826637 0.492856 11.00000 0.02018 0.02446 = 0.01811 0.00630 0.00192 0.00503 AFIX 137 H14a 2 0.447345 0.830798 0.498033 11.00000 -1.50000 H14b 2 0.481774 0.763635 0.438243 11.00000 -1.50000 H14c 2 0.537741 0.879325 0.479028 11.00000 -1.50000 AFIX 0 C15 1 0.543023 0.755580 0.607871 11.00000 0.02196 0.02103 = 0.02545 0.00897 0.01397 0.00808 AFIX 137 H15a 2 0.596857 0.761630 0.671401 11.00000 -1.50000 H15b 2 0.519018 0.693135 0.553221 11.00000 -1.50000 H15c 2 0.482298 0.758537 0.611824 11.00000 -1.50000 AFIX 0 C16 1 0.881467 1.041059 0.728858 11.00000 0.01868 0.03101 = 0.02496 0.01685 0.01291 0.01194 AFIX 137 H16a 2 0.844319 1.021802 0.656676 11.00000 -1.50000 H16b 2 0.948336 1.035380 0.751014 11.00000 -1.50000 H16c 2 0.896800 1.108693 0.765065 11.00000 -1.50000 AFIX 0 C17 1 0.758957 1.092859 0.949034 11.00000 0.02468 0.01617 = 0.01922 0.00463 0.01236 0.01060 AFIX 137 H17a 2 0.815537 1.137350 0.947476 11.00000 -1.50000 H17b 2 0.788062 1.094206 1.015410 11.00000 -1.50000 H17c 2 0.702019 1.113349 0.935253 11.00000 -1.50000 AFIX 0 C18 1 0.630003 0.927087 0.874557 11.00000 0.02162 0.02375 = 0.02309 0.00958 0.01460 0.01018 AFIX 137 H18a 2 0.576890 0.951858 0.866766 11.00000 -1.50000 H18b 2 0.660077 0.924274 0.938958 11.00000 -1.50000 H18c 2 0.596103 0.861620 0.819865 11.00000 -1.50000 AFIX 0 Cl1 4 0.081231 1.113143 0.671775 11.00000 0.01581 0.01670 = 0.01888 0.00936 0.00909 0.01130 Cl2 4 -0.052771 0.854910 0.555595 11.00000 0.01050 0.01745 = 0.02177 0.00804 0.00476 0.00375 Cl3 4 0.087538 0.762269 0.455994 11.00000 0.02515 0.01728 = 0.01917 -0.00017 0.00500 0.00942 Cl4 4 0.307015 0.962431 0.511178 11.00000 0.03166 0.03150 = 0.02551 0.01798 0.02047 0.02026 Cl5 4 0.305071 1.182809 0.644144 11.00000 0.02220 0.01704 = 0.03105 0.01657 0.01704 0.01122 Cl6 4 0.124630 0.984976 0.833140 11.00000 0.02163 0.03625 = 0.02213 0.01954 0.01593 0.01771 Cl7 4 0.129770 0.762679 0.696907 11.00000 0.02084 0.01709 = 0.03584 0.01890 0.01107 0.00699 Cl8 4 0.358713 0.836755 0.666228 11.00000 0.02372 0.01814 = 0.02636 0.00982 0.01241 0.01639 Cl9 4 0.494610 1.103760 0.787808 11.00000 0.01094 0.01839 = 0.02774 0.00900 0.00961 0.00638 Cl10 4 0.348559 1.195738 0.889147 11.00000 0.01665 0.01621 = 0.01854 -0.00041 0.00540 0.00747 Cl11 4 0.381835 0.976682 0.900411 11.00000 0.01795 0.02779 = 0.01583 0.01300 0.00649 0.01453 C19 1 0.150580 0.975836 0.574961 11.00000 0.01516 0.01379 = 0.01449 0.00819 0.00701 0.00749 H19 2 0.104893 0.978034 0.508459 11.00000 -1.20000 B1 3 0.154791 1.044685 0.678843 11.00000 0.01041 0.01491 = 0.01369 0.00716 0.00547 0.00705 B2 3 0.087937 0.914296 0.620244 11.00000 0.00876 0.01231 = 0.01364 0.00688 0.00438 0.00394 B3 3 0.157520 0.868751 0.570621 11.00000 0.01617 0.01297 = 0.01620 0.00542 0.00674 0.00713 B4 3 0.268128 0.971366 0.598621 11.00000 0.01783 0.01262 = 0.01677 0.00719 0.00967 0.00909 B5 3 0.266224 1.079961 0.664914 11.00000 0.01447 0.01302 = 0.01730 0.00725 0.00938 0.00738 B6 3 0.174582 0.980368 0.753042 11.00000 0.01384 0.01400 = 0.01375 0.00794 0.00635 0.00776 B7 3 0.176799 0.871727 0.686319 11.00000 0.01234 0.01170 = 0.01731 0.00784 0.00596 0.00568 B8 3 0.288183 0.906940 0.671991 11.00000 0.01249 0.01185 = 0.01536 0.00638 0.00632 0.00635 B9 3 0.355064 1.038078 0.730773 11.00000 0.01196 0.01059 = 0.01610 0.00489 0.00824 0.00586 B10 3 0.284945 1.083491 0.780608 11.00000 0.01158 0.01287 = 0.01474 0.00563 0.00693 0.00634 B11 3 0.299089 0.976444 0.785537 11.00000 0.01201 0.01405 = 0.01444 0.00861 0.00542 0.00694 Cl12 4 0.751849 0.381378 0.648250 11.00000 0.02753 0.02548 = 0.02394 0.00198 0.01242 0.01175 Cl13 4 0.981920 0.607907 0.790010 11.00000 0.01958 0.03584 = 0.03050 0.02042 0.01958 0.01574 Cl14 4 1.061755 0.687280 1.048101 11.00000 0.01222 0.01811 = 0.02227 0.00903 0.00527 0.00605 Cl15 4 0.879945 0.512247 1.062039 11.00000 0.02116 0.03034 = 0.02647 0.02067 0.01564 0.01681 Cl16 4 0.682270 0.321245 0.813410 11.00000 0.02008 0.01480 = 0.04032 0.01415 0.01299 0.00555 Cl17 4 0.717789 0.606646 0.647027 11.00000 0.02474 0.03311 = 0.01894 0.01630 0.01241 0.01607 Cl18 4 0.919983 0.800807 0.900128 11.00000 0.01888 0.01392 = 0.02781 0.01193 0.00848 0.00680 Cl19 4 0.853347 0.740762 1.075234 11.00000 0.02865 0.02550 = 0.01836 0.00581 0.01313 0.01757 Cl20 4 0.611439 0.507067 0.926017 11.00000 0.02057 0.04360 = 0.03692 0.02858 0.02232 0.02058 Cl21 4 0.528766 0.425835 0.662732 11.00000 0.01174 0.02371 = 0.02429 0.00565 0.00434 0.00546 Cl22 4 0.638480 0.683939 0.825973 11.00000 0.01988 0.02473 = 0.02776 0.01527 0.01372 0.01750 C20 1 0.865135 0.506032 0.870216 11.00000 0.01201 0.01343 = 0.01943 0.00591 0.00956 0.00688 H20 2 0.910878 0.468132 0.879205 11.00000 -1.20000 B12 3 0.767999 0.473621 0.749985 11.00000 0.01363 0.01547 = 0.01760 0.00526 0.00733 0.00735 B13 3 0.885338 0.587530 0.822162 11.00000 0.01440 0.01601 = 0.01896 0.00882 0.01109 0.00812 B14 3 0.925406 0.627404 0.951055 11.00000 0.01225 0.01284 = 0.01690 0.00565 0.00799 0.00564 B15 3 0.832833 0.539152 0.958297 11.00000 0.01434 0.01762 = 0.01961 0.01119 0.01062 0.00963 B16 3 0.735252 0.443309 0.834210 11.00000 0.01188 0.01436 = 0.02493 0.00889 0.01054 0.00560 B17 3 0.757732 0.583474 0.754045 11.00000 0.01444 0.01874 = 0.01590 0.00890 0.00877 0.00875 B18 3 0.856033 0.678890 0.878462 11.00000 0.01619 0.01420 = 0.01954 0.00988 0.01107 0.00953 B19 3 0.823763 0.649727 0.963896 11.00000 0.01319 0.01548 = 0.01576 0.00628 0.00757 0.00744 B20 3 0.705806 0.535011 0.890956 11.00000 0.01393 0.01906 = 0.01952 0.01078 0.00988 0.01011 B21 3 0.665357 0.494369 0.761536 11.00000 0.01171 0.01463 = 0.01998 0.00716 0.00846 0.00640 B22 3 0.719653 0.621445 0.841642 11.00000 0.01398 0.01581 = 0.01490 0.00772 0.00751 0.00919 HKLF 4 END