TITL rudi002_b.res in P-1 REM Old TITL rudi002 in P-1 REM SHELXT solution in P-1: R1 0.229, Rweak 0.031, Alpha 0.066 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C61 B3 O4 Cl33 Gd CELL 1.54178 14.1859 14.2782 21.3407 89.739 72.199 74.792 ZERR 2 0.0005 0.0005 0.0008 0.002 0.002 0.002 LATT 1 SFAC C H B O F Cl Gd UNIT 42 62 66 16 12 66 2 EQIV $1 1-X,-Y,1-Z EQIV $2 2-X,1-Y,1-Z EQIV $3 1-X,-Y,2-Z EQIV $4 2-X,-Y,1-Z SADI Gd1 H4a Gd1 H4b ISOR 0.004 0.008 O7 L.S. 20 PLAN 17 SIZE 0.163 0.189 0.262 TEMP -173.15 CONF HTAB O1 F1 HTAB O1 Cl13 HTAB O1 Cl14_$1 HTAB O2 F2 HTAB O2 Cl32_$2 HTAB O3 Cl10 HTAB O3 Cl14_$1 HTAB O4 F6 HTAB O4 Cl27_$2 HTAB O5 Cl9 HTAB O5 F5 HTAB O5 Cl6_$3 HTAB O6 Cl25_$4 HTAB O6 Cl18 HTAB O6 Cl19 HTAB O7 Cl7_$3 HTAB O7 Cl31_$4 HTAB O8 Cl21_$4 HTAB O8 F6 HTAB O8 Cl7_$3 CONN 8 Gd1 BOND LIST 6 MORE -1 BOND $H fmap 2 acta OMIT -1 -4 2 OMIT -1 0 1 OMIT 0 2 6 OMIT 1 -1 1 OMIT 2 -4 1 WGHT 0.0393 29.113 FVAR 0.219 REM REM REM Gd1 7 0.663149 0.065236 0.728335 11.00000 0.01366 0.01044 = 0.00843 0.00154 -0.00239 -0.00255 O1 4 0.597652 0.137170 0.643483 11.00000 0.03719 0.03267 = 0.01992 0.01067 -0.01628 -0.01786 AFIX 7 H1a 2 0.532982 0.168458 0.660798 11.00000 -1.50000 H1b 2 0.597817 0.091453 0.616601 11.00000 -1.50000 AFIX 0 O2 4 0.584573 0.232625 0.767985 11.00000 0.10143 0.01683 = 0.02752 0.00502 -0.02665 -0.00267 AFIX 7 H2a 2 0.535545 0.257222 0.750852 11.00000 -1.50000 H2b 2 0.629153 0.266254 0.753052 11.00000 -1.50000 AFIX 0 O3 4 0.485382 0.075857 0.763685 11.00000 0.02920 0.17357 = 0.01848 0.02418 -0.00935 -0.05795 AFIX 7 H3a 2 0.447155 0.067868 0.803091 11.00000 -1.50000 H3b 2 0.442983 0.088644 0.740370 11.00000 -1.50000 AFIX 0 O4 4 0.778521 0.152750 0.670031 11.00000 0.05402 0.13867 = 0.04101 0.04652 -0.02214 -0.07329 AFIX 7 H4a 2 0.797097 0.158597 0.704750 11.00000 -1.50000 H4b 2 0.813007 0.184494 0.640961 11.00000 -1.50000 AFIX 0 O5 4 0.629799 0.080010 0.844530 11.00000 0.08752 0.01657 = 0.01730 -0.00076 -0.02951 0.00436 AFIX 7 H5a 2 0.622453 0.140240 0.857418 11.00000 -1.50000 H5b 2 0.683993 0.046639 0.854148 11.00000 -1.50000 AFIX 0 O6 4 0.741234 -0.046939 0.632612 11.00000 0.07192 0.02575 = 0.02199 -0.00690 -0.01550 0.00349 AFIX 7 H6a 2 0.761076 -0.110192 0.630975 11.00000 -1.50000 H6b 2 0.756220 -0.033811 0.591454 11.00000 -1.50000 AFIX 0 O7 4 0.661538 -0.092757 0.764147 11.00000 0.09835 0.02759 = 0.04062 0.01179 -0.01532 -0.02376 AFIX 7 H7a 2 0.715820 -0.141528 0.772703 11.00000 -1.50000 H7b 2 0.605669 -0.121728 0.773113 11.00000 -1.50000 AFIX 0 O8 4 0.827599 -0.007384 0.739563 11.00000 0.05162 0.03241 = 0.12400 -0.01069 -0.06888 0.01410 AFIX 7 H8a 2 0.840048 0.028845 0.768342 11.00000 -1.50000 H8b 2 0.828276 -0.063480 0.758031 11.00000 -1.50000 AFIX 0 Cl1 6 -0.049788 0.169529 1.091048 11.00000 0.01850 0.11840 = 0.02939 -0.00481 0.00466 -0.01526 Cl2 6 -0.005238 0.400726 1.103701 11.00000 0.04797 0.06621 = 0.02092 -0.00782 -0.00495 0.04003 Cl3 6 0.167993 0.430736 0.946832 11.00000 0.10195 0.03105 = 0.02034 0.00504 -0.00967 0.02783 Cl4 6 0.232419 0.214671 0.841330 11.00000 0.03865 0.05179 = 0.00833 0.00018 -0.01079 0.01231 Cl5 6 0.097853 0.053068 0.930959 11.00000 0.03179 0.10579 = 0.03106 -0.01917 -0.00160 -0.03220 Cl6 6 0.197731 -0.022017 1.071766 11.00000 0.04542 0.03926 = 0.02815 0.01059 0.00525 -0.01270 Cl7 6 0.128764 0.204188 1.180759 11.00000 0.03108 0.05603 = 0.00653 0.00562 -0.00233 0.00447 Cl8 6 0.266888 0.369551 1.088029 11.00000 0.05479 0.04583 = 0.02026 -0.01125 -0.00528 -0.01187 Cl9 6 0.418980 0.252232 0.923099 11.00000 0.03460 0.03371 = 0.01696 -0.00170 0.00266 -0.01204 Cl10 6 0.376293 0.009643 0.912080 11.00000 0.02070 0.02177 = 0.01565 0.00083 -0.00157 0.00141 Cl11 6 0.394042 0.106051 1.065349 11.00000 0.01957 0.05118 = 0.01693 0.00731 -0.01050 0.00595 C1 1 0.094899 0.250549 0.984678 11.00000 0.02343 0.05458 = 0.01179 -0.00119 -0.00632 0.01328 AFIX 153 H1 2 0.028081 0.283198 0.966612 11.00000 -1.20000 AFIX 0 B1 3 0.073074 0.183953 1.052642 11.00000 0.01358 0.05939 = 0.01829 -0.00274 -0.00253 0.00009 B2 3 0.095163 0.301617 1.057545 11.00000 0.02183 0.04745 = 0.01043 -0.00103 -0.00481 0.01738 B3 3 0.181929 0.316485 0.979719 11.00000 0.03868 0.02790 = 0.01093 -0.00254 -0.00576 0.01542 B4 3 0.213820 0.208622 0.926996 11.00000 0.01941 0.03797 = 0.00782 0.00132 -0.00566 0.00773 B5 3 0.146837 0.125839 0.971028 11.00000 0.01697 0.05273 = 0.01568 -0.00216 -0.00032 -0.00327 B6 3 0.192051 0.094332 1.040342 11.00000 0.01736 0.03293 = 0.01573 0.00385 0.00127 -0.00514 B7 3 0.159604 0.203528 1.093150 11.00000 0.01763 0.03805 = 0.00717 0.00261 -0.00180 0.00148 B8 3 0.226563 0.286060 1.048676 11.00000 0.02519 0.03030 = 0.00868 0.00248 -0.00567 0.00597 B9 3 0.300221 0.227163 0.967487 11.00000 0.02514 0.02390 = 0.00742 0.00380 -0.00521 0.00121 B10 3 0.278913 0.109354 0.962078 11.00000 0.01479 0.02879 = 0.01182 0.00347 -0.00373 -0.00188 B11 3 0.286458 0.157773 1.037560 11.00000 0.01541 0.03259 = 0.00750 0.00347 -0.00074 -0.00165 Cl12 6 0.690971 0.328896 0.423361 11.00000 0.02284 0.01681 = 0.02673 -0.00853 -0.00137 -0.00695 Cl13 6 0.537701 0.174615 0.504199 11.00000 0.01249 0.02244 = 0.01194 0.00072 0.00267 -0.00003 Cl14 6 0.540415 0.001880 0.380630 11.00000 0.01514 0.01517 = 0.02708 0.00504 -0.00560 -0.00891 Cl15 6 0.689727 0.057076 0.225326 11.00000 0.03506 0.02589 = 0.01437 0.00126 -0.00981 -0.01236 Cl16 6 0.786524 0.255021 0.251551 11.00000 0.03551 0.02095 = 0.02100 0.00655 0.00501 -0.01207 Cl17 6 0.961842 0.178365 0.351603 11.00000 0.01417 0.03751 = 0.04158 -0.01341 0.00215 -0.01516 Cl18 6 0.805539 0.124016 0.512407 11.00000 0.02186 0.04776 = 0.01754 -0.01096 -0.00721 -0.00344 Cl19 6 0.706878 -0.079157 0.485481 11.00000 0.02183 0.02349 = 0.01654 0.00837 -0.00234 -0.00204 Cl20 6 0.803041 -0.154980 0.309579 11.00000 0.02457 0.01223 = 0.02519 -0.00386 -0.00090 -0.00385 Cl21 6 0.961669 0.004193 0.224294 11.00000 0.01838 0.02812 = 0.01614 -0.00639 0.00892 -0.00643 Cl22 6 0.967680 -0.073615 0.389945 11.00000 0.01615 0.03584 = 0.03269 -0.00574 -0.00606 0.00790 C2 1 0.655822 0.158579 0.358016 11.00000 0.01495 0.01130 = 0.01276 0.00263 0.00003 -0.00638 AFIX 153 H2 2 0.585786 0.210530 0.351454 11.00000 -1.20000 AFIX 0 B12 3 0.727098 0.204806 0.396287 11.00000 0.00865 0.01603 = 0.01366 -0.00498 0.00364 -0.00388 B13 3 0.649967 0.127161 0.436430 11.00000 0.00921 0.01525 = 0.01229 0.00069 0.00030 -0.00265 B14 3 0.650393 0.042124 0.374636 11.00000 0.00902 0.01363 = 0.01461 0.00092 0.00130 -0.00601 B15 3 0.726556 0.067205 0.296445 11.00000 0.01655 0.01516 = 0.01145 -0.00289 0.00342 -0.00906 B16 3 0.773787 0.167819 0.309519 11.00000 0.01653 0.01838 = 0.01033 -0.00172 0.00481 -0.00935 B17 3 0.855099 0.131035 0.359299 11.00000 0.00702 0.01962 = 0.01543 -0.00517 0.00456 -0.00494 B18 3 0.778121 0.106100 0.437680 11.00000 0.00758 0.02199 = 0.01502 -0.00497 0.00096 -0.00259 B19 3 0.730215 0.005081 0.425231 11.00000 0.01170 0.01904 = 0.00817 0.00007 0.00220 -0.00257 B20 3 0.778429 -0.031989 0.338451 11.00000 0.01441 0.01428 = 0.01032 -0.00213 0.00146 -0.00409 B21 3 0.855427 0.046220 0.297629 11.00000 0.01257 0.01829 = 0.01482 -0.00314 0.00349 -0.00525 B22 3 0.858086 0.007861 0.377180 11.00000 0.01066 0.02020 = 0.01256 -0.00306 0.00281 -0.00344 Cl23 6 1.118814 0.604643 0.513461 11.00000 0.02383 0.02396 = 0.02408 -0.01222 -0.00841 0.00236 Cl24 6 1.145091 0.348745 0.507656 11.00000 0.01706 0.02947 = 0.02111 0.01067 -0.00344 -0.00889 Cl25 6 1.138093 0.274794 0.350935 11.00000 0.01936 0.01606 = 0.03476 -0.00175 -0.00725 -0.01025 Cl26 6 1.106928 0.482217 0.258921 11.00000 0.03776 0.03024 = 0.02637 0.00292 -0.02038 -0.01054 Cl27 6 1.093178 0.685420 0.360133 11.00000 0.04764 0.01057 = 0.04960 0.00479 -0.03204 -0.00113 Cl28 6 1.350879 0.648326 0.386239 11.00000 0.04417 0.01523 = 0.04120 0.00678 -0.02454 -0.01869 Cl29 6 1.383568 0.433451 0.481482 11.00000 0.02042 0.02557 = 0.02351 0.00536 -0.01205 -0.00669 Cl30 6 1.388287 0.221912 0.378459 11.00000 0.01411 0.00927 = 0.04012 0.00312 -0.00599 -0.00091 Cl31 6 1.370953 0.308049 0.220742 11.00000 0.03287 0.02703 = 0.01834 -0.00858 0.00229 -0.01417 Cl32 6 1.340792 0.570434 0.225787 11.00000 0.06071 0.04725 = 0.02558 0.02195 -0.02031 -0.03943 Cl33 6 1.515210 0.409741 0.304239 11.00000 0.01722 0.03623 = 0.02844 0.00193 0.00098 -0.01574 C3 1 1.130290 0.477967 0.396087 11.00000 0.01574 0.01297 = 0.01894 -0.00226 -0.00779 -0.00155 AFIX 153 H3 2 1.044630 0.492796 0.416837 11.00000 -1.20000 AFIX 0 B23 3 1.190986 0.529776 0.439450 11.00000 0.02132 0.00844 = 0.02029 0.00109 -0.01082 -0.00003 B24 3 1.203285 0.402408 0.437023 11.00000 0.01446 0.00934 = 0.01720 0.00068 -0.00394 -0.00262 B25 3 1.199760 0.365508 0.357401 11.00000 0.01393 0.00718 = 0.02130 -0.00206 -0.00559 0.00029 B26 3 1.183841 0.469072 0.310673 11.00000 0.02265 0.01398 = 0.01850 0.00240 -0.00808 -0.00605 B27 3 1.178886 0.570315 0.361655 11.00000 0.02938 0.00961 = 0.02574 0.00167 -0.01352 -0.00617 B28 3 1.298353 0.550387 0.376848 11.00000 0.02633 0.01157 = 0.02182 0.00168 -0.01038 -0.00861 B29 3 1.314891 0.445473 0.424040 11.00000 0.01367 0.00982 = 0.01696 0.00280 -0.00371 -0.00316 B30 3 1.319213 0.343630 0.373448 11.00000 0.01307 0.00739 = 0.01838 0.00185 -0.00373 -0.00373 B31 3 1.308379 0.384841 0.295345 11.00000 0.02336 0.01221 = 0.01549 0.00103 -0.00439 -0.00864 B32 3 1.294361 0.512624 0.298231 11.00000 0.02843 0.01257 = 0.02024 0.00383 -0.00983 -0.01061 B33 3 1.379250 0.434572 0.336300 11.00000 0.01805 0.01544 = 0.01946 0.00288 -0.00540 -0.00908 F1 5 0.404391 0.252700 0.654302 11.00000 0.03443 0.05813 = 0.10675 -0.02649 0.00027 0.01086 F2 5 0.391931 0.349395 0.764020 11.00000 0.05216 0.13439 = 0.08777 0.03162 -0.04997 -0.02629 C4 1 0.329018 0.337578 0.675968 11.00000 0.02183 0.03307 = 0.03583 -0.00314 0.00596 -0.00631 C5 1 0.321855 0.387024 0.732731 11.00000 0.02305 0.05274 = 0.03581 0.01141 -0.01296 -0.01128 C6 1 0.246399 0.470300 0.757578 11.00000 0.05293 0.05053 = 0.02644 -0.00941 -0.01114 -0.02050 AFIX 43 H6 2 0.241218 0.503627 0.797437 11.00000 -1.20000 AFIX 0 C7 1 0.176919 0.506032 0.723870 11.00000 0.04886 0.02902 = 0.05213 0.00020 -0.01781 -0.00589 AFIX 43 H7 2 0.123728 0.564697 0.740162 11.00000 -1.20000 AFIX 0 C8 1 0.185524 0.455737 0.666371 11.00000 0.06026 0.04456 = 0.04290 0.01936 -0.02967 -0.01638 AFIX 43 H8 2 0.138068 0.480243 0.643068 11.00000 -1.20000 AFIX 0 C9 1 0.261551 0.371088 0.642603 11.00000 0.04694 0.05229 = 0.01989 0.00174 -0.00784 -0.02231 AFIX 43 H9 2 0.266865 0.336368 0.603242 11.00000 -1.20000 AFIX 0 F3 5 0.390810 0.492184 0.861056 11.00000 0.16040 0.09917 = 0.05486 0.00239 -0.02815 -0.08492 F4 5 0.522468 0.483767 0.926464 11.00000 0.10443 0.07002 = 0.03882 0.00688 -0.01280 0.01086 C10 1 0.392178 0.576381 0.888900 11.00000 0.08245 0.06671 = 0.03087 0.01046 -0.01534 -0.04973 C11 1 0.461681 0.572581 0.921777 11.00000 0.05407 0.04611 = 0.02300 0.01381 -0.00129 -0.00327 C12 1 0.466426 0.655256 0.950688 11.00000 0.04053 0.06716 = 0.02260 0.00141 -0.00639 -0.01754 AFIX 43 H12 2 0.514004 0.652537 0.974219 11.00000 -1.20000 AFIX 0 C13 1 0.401642 0.742108 0.945276 11.00000 0.06680 0.04864 = 0.04020 0.01113 -0.00719 -0.03099 AFIX 43 H13 2 0.405087 0.800400 0.964629 11.00000 -1.20000 AFIX 0 C14 1 0.332086 0.746421 0.912515 11.00000 0.06591 0.06488 = 0.05784 0.02851 -0.02351 -0.00927 AFIX 43 H14 2 0.286961 0.807228 0.909346 11.00000 -1.20000 AFIX 0 C15 1 0.327673 0.662250 0.884110 11.00000 0.05846 0.09901 = 0.05457 0.02094 -0.03478 -0.02134 AFIX 43 H15 2 0.279400 0.664493 0.861186 11.00000 -1.20000 AFIX 0 F5 5 0.673754 0.265913 0.890092 11.00000 0.05791 0.05977 = 0.05260 -0.01380 -0.00120 -0.03408 F6 5 0.831532 0.181232 0.785846 11.00000 0.06750 0.03507 = 0.03808 -0.01421 -0.01903 -0.00128 C16 1 0.765433 0.288364 0.880788 11.00000 0.04714 0.03131 = 0.02842 -0.00008 -0.00553 -0.01615 C17 1 0.846176 0.245296 0.826863 11.00000 0.05605 0.01713 = 0.02812 -0.00198 -0.01571 0.00165 C18 1 0.938455 0.266088 0.813808 11.00000 0.03845 0.03530 = 0.03312 -0.00291 -0.00111 0.00852 AFIX 43 H18 2 0.994570 0.235660 0.775999 11.00000 -1.20000 AFIX 0 C19 1 0.948976 0.332915 0.857019 11.00000 0.03458 0.03542 = 0.04589 0.01146 -0.01235 -0.00127 AFIX 43 H19 2 1.012452 0.348863 0.848412 11.00000 -1.20000 AFIX 0 C20 1 0.867613 0.375672 0.912005 11.00000 0.04904 0.03008 = 0.03859 -0.00433 -0.01465 -0.01097 AFIX 43 H20 2 0.875181 0.420500 0.941642 11.00000 -1.20000 AFIX 0 C21 1 0.774434 0.353359 0.924222 11.00000 0.05214 0.04574 = 0.02660 -0.01183 0.00510 -0.01753 AFIX 43 H21 2 0.717817 0.382650 0.962066 11.00000 -1.20000 AFIX 0 HKLF 4 END