TITL rudi002_b.res in P-1 rudi002.res created by SHELXL-2019/3 at 17:03:18 on 12-Mar-2026 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 REM REM REM WGHT 0.039300 29.113001 FVAR 0.21901 GD1 7 0.663149 0.065236 0.728335 11.00000 0.01367 0.01043 = 0.00844 0.00155 -0.00239 -0.00256 O1 4 0.597649 0.137177 0.643488 11.00000 0.03725 0.03267 = 0.01989 0.01067 -0.01633 -0.01788 AFIX 7 H1A 2 0.533045 0.168665 0.660827 11.00000 -1.50000 H1B 2 0.597577 0.091463 0.616698 11.00000 -1.50000 AFIX 0 O2 4 0.584556 0.232644 0.767984 11.00000 0.10145 0.01703 = 0.02749 0.00493 -0.02664 -0.00265 AFIX 7 H2A 2 0.535960 0.257406 0.750529 11.00000 -1.50000 H2B 2 0.629329 0.266169 0.753391 11.00000 -1.50000 AFIX 0 O3 4 0.485386 0.075857 0.763693 11.00000 0.02919 0.17375 = 0.01858 0.02437 -0.00945 -0.05800 AFIX 7 H3A 2 0.447303 0.067236 0.802984 11.00000 -1.50000 H3B 2 0.442843 0.089276 0.740494 11.00000 -1.50000 AFIX 0 O4 4 0.778482 0.152802 0.670024 11.00000 0.05451 0.13892 = 0.04093 0.04668 -0.02235 -0.07378 AFIX 7 H4A 2 0.797311 0.158365 0.704674 11.00000 -1.50000 H4B 2 0.812732 0.184831 0.641051 11.00000 -1.50000 AFIX 0 O5 4 0.629812 0.080036 0.844530 11.00000 0.08733 0.01676 = 0.01731 -0.00069 -0.02944 0.00439 AFIX 7 H5A 2 0.622412 0.140277 0.857423 11.00000 -1.50000 H5B 2 0.684025 0.046707 0.854145 11.00000 -1.50000 AFIX 0 O6 4 0.741239 -0.046930 0.632605 11.00000 0.07192 0.02574 = 0.02205 -0.00694 -0.01551 0.00344 AFIX 7 H6A 2 0.760426 -0.110206 0.630964 11.00000 -1.50000 H6B 2 0.756880 -0.033777 0.591450 11.00000 -1.50000 AFIX 0 O7 4 0.660671 -0.092594 0.764209 11.00000 0.13062 0.02111 = 0.03530 0.01227 -0.01944 -0.03109 AFIX 7 H7A 2 0.713690 -0.140056 0.775066 11.00000 -1.50000 H7B 2 0.606077 -0.122949 0.770890 11.00000 -1.50000 AFIX 0 O8 4 0.827566 -0.007372 0.739591 11.00000 0.05149 0.03240 = 0.12410 -0.01056 -0.06888 0.01399 AFIX 7 H8A 2 0.840005 0.028846 0.768381 11.00000 -1.50000 H8B 2 0.828250 -0.063478 0.758045 11.00000 -1.50000 AFIX 0 CL1 6 -0.049783 0.169532 1.091046 11.00000 0.01852 0.11838 = 0.02937 -0.00482 0.00464 -0.01523 CL2 6 -0.005232 0.400726 1.103701 11.00000 0.04796 0.06620 = 0.02095 -0.00785 -0.00497 0.04003 CL3 6 0.167984 0.430738 0.946832 11.00000 0.10195 0.03104 = 0.02035 0.00503 -0.00968 0.02782 CL4 6 0.232426 0.214671 0.841330 11.00000 0.03867 0.05180 = 0.00833 0.00017 -0.01080 0.01232 CL5 6 0.097856 0.053067 0.930957 11.00000 0.03181 0.10581 = 0.03104 -0.01916 -0.00160 -0.03222 CL6 6 0.197734 -0.022014 1.071767 11.00000 0.04543 0.03918 = 0.02818 0.01062 0.00526 -0.01265 CL7 6 0.128762 0.204192 1.180759 11.00000 0.03107 0.05604 = 0.00653 0.00557 -0.00234 0.00449 CL8 6 0.266885 0.369549 1.088029 11.00000 0.05484 0.04581 = 0.02025 -0.01125 -0.00529 -0.01188 CL9 6 0.418979 0.252231 0.923099 11.00000 0.03463 0.03374 = 0.01695 -0.00172 0.00265 -0.01203 CL10 6 0.376289 0.009643 0.912081 11.00000 0.02068 0.02178 = 0.01567 0.00082 -0.00155 0.00141 CL11 6 0.394041 0.106049 1.065350 11.00000 0.01957 0.05116 = 0.01695 0.00730 -0.01050 0.00593 C1 1 0.094879 0.250548 0.984676 11.00000 0.02327 0.05452 = 0.01190 -0.00123 -0.00626 0.01348 AFIX 153 H1 2 0.028057 0.283183 0.966611 11.00000 -1.20000 AFIX 0 B1 3 0.073089 0.183965 1.052637 11.00000 0.01363 0.05931 = 0.01827 -0.00283 -0.00248 0.00021 B2 3 0.095178 0.301646 1.057540 11.00000 0.02169 0.04761 = 0.01046 -0.00114 -0.00480 0.01734 B3 3 0.181942 0.316505 0.979720 11.00000 0.03874 0.02803 = 0.01091 -0.00263 -0.00583 0.01545 B4 3 0.213808 0.208614 0.927005 11.00000 0.01938 0.03819 = 0.00780 0.00132 -0.00565 0.00776 B5 3 0.146850 0.125778 0.971032 11.00000 0.01703 0.05226 = 0.01571 -0.00217 -0.00032 -0.00317 B6 3 0.192047 0.094330 1.040341 11.00000 0.01737 0.03287 = 0.01565 0.00384 0.00128 -0.00520 B7 3 0.159609 0.203523 1.093147 11.00000 0.01774 0.03813 = 0.00705 0.00256 -0.00179 0.00148 B8 3 0.226575 0.286080 1.048670 11.00000 0.02516 0.03043 = 0.00867 0.00244 -0.00564 0.00592 B9 3 0.300208 0.227163 0.967486 11.00000 0.02508 0.02387 = 0.00748 0.00382 -0.00526 0.00118 B10 3 0.278926 0.109339 0.962079 11.00000 0.01473 0.02866 = 0.01189 0.00346 -0.00375 -0.00172 B11 3 0.286450 0.157783 1.037562 11.00000 0.01537 0.03258 = 0.00750 0.00345 -0.00072 -0.00167 CL12 6 0.690971 0.328894 0.423360 11.00000 0.02281 0.01680 = 0.02674 -0.00851 -0.00138 -0.00694 CL13 6 0.537701 0.174610 0.504198 11.00000 0.01248 0.02246 = 0.01192 0.00072 0.00268 -0.00004 CL14 6 0.540417 0.001879 0.380628 11.00000 0.01517 0.01518 = 0.02708 0.00505 -0.00561 -0.00894 CL15 6 0.689721 0.057077 0.225328 11.00000 0.03506 0.02589 = 0.01438 0.00125 -0.00982 -0.01235 CL16 6 0.786523 0.255025 0.251550 11.00000 0.03552 0.02096 = 0.02100 0.00655 0.00500 -0.01207 CL17 6 0.961842 0.178364 0.351601 11.00000 0.01419 0.03747 = 0.04161 -0.01340 0.00214 -0.01516 CL18 6 0.805536 0.124015 0.512407 11.00000 0.02188 0.04772 = 0.01754 -0.01096 -0.00721 -0.00345 CL19 6 0.706877 -0.079158 0.485479 11.00000 0.02183 0.02347 = 0.01654 0.00839 -0.00236 -0.00204 CL20 6 0.803039 -0.154981 0.309579 11.00000 0.02454 0.01225 = 0.02519 -0.00384 -0.00089 -0.00384 CL21 6 0.961657 0.004202 0.224292 11.00000 0.01838 0.02818 = 0.01613 -0.00638 0.00894 -0.00648 CL22 6 0.967677 -0.073615 0.389944 11.00000 0.01617 0.03584 = 0.03270 -0.00574 -0.00607 0.00790 C2 1 0.655825 0.158581 0.358017 11.00000 0.01494 0.01124 = 0.01275 0.00264 0.00003 -0.00631 AFIX 153 H2 2 0.585789 0.210532 0.351454 11.00000 -1.20000 AFIX 0 B12 3 0.727097 0.204822 0.396289 11.00000 0.00873 0.01603 = 0.01361 -0.00497 0.00362 -0.00387 B13 3 0.649958 0.127160 0.436433 11.00000 0.00912 0.01528 = 0.01236 0.00074 0.00028 -0.00261 B14 3 0.650405 0.042121 0.374641 11.00000 0.00907 0.01362 = 0.01469 0.00091 0.00124 -0.00596 B15 3 0.726561 0.067214 0.296442 11.00000 0.01655 0.01514 = 0.01149 -0.00292 0.00345 -0.00910 B16 3 0.773786 0.167807 0.309526 11.00000 0.01670 0.01833 = 0.01032 -0.00172 0.00483 -0.00941 B17 3 0.855101 0.131023 0.359292 11.00000 0.00701 0.01962 = 0.01541 -0.00509 0.00451 -0.00494 B18 3 0.778113 0.106100 0.437691 11.00000 0.00746 0.02201 = 0.01505 -0.00493 0.00093 -0.00257 B19 3 0.730213 0.005057 0.425242 11.00000 0.01168 0.01904 = 0.00820 0.00003 0.00217 -0.00258 B20 3 0.778415 -0.031972 0.338459 11.00000 0.01448 0.01424 = 0.01039 -0.00206 0.00142 -0.00414 B21 3 0.855434 0.046249 0.297629 11.00000 0.01243 0.01841 = 0.01483 -0.00310 0.00346 -0.00530 B22 3 0.858078 0.007859 0.377177 11.00000 0.01076 0.02038 = 0.01246 -0.00304 0.00275 -0.00354 CL23 6 1.118811 0.604645 0.513462 11.00000 0.02383 0.02396 = 0.02407 -0.01222 -0.00840 0.00235 CL24 6 1.145088 0.348745 0.507657 11.00000 0.01708 0.02945 = 0.02110 0.01069 -0.00344 -0.00890 CL25 6 1.138089 0.274797 0.350937 11.00000 0.01937 0.01607 = 0.03475 -0.00176 -0.00724 -0.01026 CL26 6 1.106927 0.482222 0.258919 11.00000 0.03780 0.03020 = 0.02639 0.00292 -0.02041 -0.01055 CL27 6 1.093176 0.685424 0.360137 11.00000 0.04764 0.01060 = 0.04960 0.00481 -0.03203 -0.00116 CL28 6 1.350880 0.648329 0.386241 11.00000 0.04420 0.01524 = 0.04124 0.00677 -0.02456 -0.01870 CL29 6 1.383565 0.433451 0.481484 11.00000 0.02040 0.02561 = 0.02351 0.00537 -0.01204 -0.00670 CL30 6 1.388283 0.221915 0.378456 11.00000 0.01409 0.00930 = 0.04012 0.00312 -0.00599 -0.00091 CL31 6 1.370947 0.308052 0.220740 11.00000 0.03288 0.02694 = 0.01836 -0.00858 0.00229 -0.01416 CL32 6 1.340786 0.570435 0.225787 11.00000 0.06079 0.04728 = 0.02557 0.02194 -0.02030 -0.03947 CL33 6 1.515211 0.409740 0.304237 11.00000 0.01723 0.03624 = 0.02843 0.00193 0.00098 -0.01574 C3 1 1.130286 0.477955 0.396091 11.00000 0.01585 0.01299 = 0.01888 -0.00223 -0.00776 -0.00169 AFIX 153 H3 2 1.044627 0.492780 0.416846 11.00000 -1.20000 AFIX 0 B23 3 1.190992 0.529766 0.439451 11.00000 0.02137 0.00841 = 0.02024 0.00104 -0.01085 -0.00007 B24 3 1.203298 0.402379 0.437022 11.00000 0.01446 0.00912 = 0.01724 0.00072 -0.00394 -0.00261 B25 3 1.199776 0.365509 0.357404 11.00000 0.01384 0.00725 = 0.02129 -0.00196 -0.00560 0.00023 B26 3 1.183828 0.469066 0.310670 11.00000 0.02269 0.01398 = 0.01860 0.00239 -0.00815 -0.00602 B27 3 1.178877 0.570325 0.361646 11.00000 0.02937 0.00981 = 0.02559 0.00162 -0.01348 -0.00621 B28 3 1.298358 0.550396 0.376841 11.00000 0.02626 0.01163 = 0.02186 0.00164 -0.01035 -0.00865 B29 3 1.314872 0.445468 0.424047 11.00000 0.01375 0.00985 = 0.01693 0.00288 -0.00371 -0.00316 B30 3 1.319225 0.343632 0.373443 11.00000 0.01293 0.00743 = 0.01850 0.00193 -0.00374 -0.00373 B31 3 1.308365 0.384807 0.295357 11.00000 0.02336 0.01211 = 0.01554 0.00102 -0.00438 -0.00859 B32 3 1.294367 0.512610 0.298238 11.00000 0.02855 0.01258 = 0.02029 0.00384 -0.00992 -0.01070 B33 3 1.379251 0.434542 0.336304 11.00000 0.01807 0.01539 = 0.01951 0.00288 -0.00546 -0.00912 F1 5 0.404391 0.252713 0.654293 11.00000 0.03432 0.05805 = 0.10661 -0.02630 0.00027 0.01081 F2 5 0.391942 0.349385 0.764016 11.00000 0.05207 0.13449 = 0.08787 0.03172 -0.05004 -0.02621 C4 1 0.329027 0.337581 0.675960 11.00000 0.02183 0.03309 = 0.03583 -0.00310 0.00599 -0.00628 C5 1 0.321848 0.387025 0.732741 11.00000 0.02293 0.05293 = 0.03579 0.01140 -0.01292 -0.01124 C6 1 0.246350 0.470319 0.757588 11.00000 0.05287 0.05036 = 0.02652 -0.00952 -0.01101 -0.02048 AFIX 43 H6 2 0.241144 0.503657 0.797449 11.00000 -1.20000 AFIX 0 C7 1 0.176916 0.506006 0.723874 11.00000 0.04890 0.02905 = 0.05219 0.00020 -0.01791 -0.00592 AFIX 43 H7 2 0.123713 0.564662 0.740168 11.00000 -1.20000 AFIX 0 C8 1 0.185520 0.455743 0.666376 11.00000 0.06009 0.04458 = 0.04300 0.01930 -0.02965 -0.01618 AFIX 43 H8 2 0.138070 0.480265 0.643071 11.00000 -1.20000 AFIX 0 C9 1 0.261542 0.371090 0.642602 11.00000 0.04716 0.05209 = 0.01991 0.00191 -0.00784 -0.02240 AFIX 43 H9 2 0.266842 0.336368 0.603245 11.00000 -1.20000 AFIX 0 F3 5 0.390785 0.492214 0.861049 11.00000 0.16038 0.09901 = 0.05490 0.00247 -0.02824 -0.08478 F4 5 0.522468 0.483755 0.926460 11.00000 0.10422 0.07020 = 0.03888 0.00698 -0.01278 0.01086 C10 1 0.392149 0.576411 0.888893 11.00000 0.08254 0.06680 = 0.03087 0.01056 -0.01537 -0.04986 C11 1 0.461680 0.572596 0.921785 11.00000 0.05416 0.04592 = 0.02307 0.01385 -0.00132 -0.00330 C12 1 0.466424 0.655281 0.950693 11.00000 0.04040 0.06743 = 0.02260 0.00139 -0.00637 -0.01744 AFIX 43 H12 2 0.514003 0.652574 0.974220 11.00000 -1.20000 AFIX 0 C13 1 0.401628 0.742117 0.945276 11.00000 0.06682 0.04865 = 0.04023 0.01105 -0.00722 -0.03100 AFIX 43 H13 2 0.405054 0.800415 0.964632 11.00000 -1.20000 AFIX 0 C14 1 0.332092 0.746414 0.912508 11.00000 0.06560 0.06510 = 0.05798 0.02853 -0.02360 -0.00908 AFIX 43 H14 2 0.286974 0.807221 0.909331 11.00000 -1.20000 AFIX 0 C15 1 0.327667 0.662266 0.884111 11.00000 0.05860 0.09889 = 0.05454 0.02077 -0.03488 -0.02134 AFIX 43 H15 2 0.279386 0.664517 0.861191 11.00000 -1.20000 AFIX 0 F5 5 0.673765 0.265902 0.890096 11.00000 0.05798 0.05982 = 0.05248 -0.01368 -0.00117 -0.03417 F6 5 0.831550 0.181223 0.785845 11.00000 0.06759 0.03517 = 0.03805 -0.01422 -0.01910 -0.00130 C16 1 0.765408 0.288372 0.880781 11.00000 0.04718 0.03112 = 0.02846 -0.00013 -0.00549 -0.01612 C17 1 0.846203 0.245281 0.826862 11.00000 0.05629 0.01725 = 0.02801 -0.00187 -0.01568 0.00156 C18 1 0.938464 0.266113 0.813808 11.00000 0.03860 0.03505 = 0.03313 -0.00295 -0.00118 0.00845 AFIX 43 H18 2 0.994576 0.235701 0.775993 11.00000 -1.20000 AFIX 0 C19 1 0.948993 0.332945 0.857015 11.00000 0.03450 0.03537 = 0.04584 0.01150 -0.01233 -0.00121 AFIX 43 H19 2 1.012456 0.348918 0.848407 11.00000 -1.20000 AFIX 0 C20 1 0.867613 0.375654 0.912000 11.00000 0.04898 0.03036 = 0.03863 -0.00436 -0.01455 -0.01108 AFIX 43 H20 2 0.875180 0.420462 0.941651 11.00000 -1.20000 AFIX 0 C21 1 0.774421 0.353360 0.924221 11.00000 0.05197 0.04561 = 0.02671 -0.01182 0.00509 -0.01740 AFIX 43 H21 2 0.717808 0.382655 0.962068 11.00000 -1.20000 AFIX 0 HKLF 4 REM rudi002_b.res in P-1 REM wR2 = 0.1168, GooF = S = 1.028, Restrained GooF = 1.070 for all data REM R1 = 0.0497 for 15348 Fo > 4sig(Fo) and 0.0521 for all 15871 data REM 927 parameters refined using 7 restraints END WGHT 0.0390 28.6795 REM Highest difference peak 1.504, deepest hole -1.780, 1-sigma level 0.127 Q1 1 0.9111 -0.0634 0.5588 11.00000 0.05 1.50 Q2 1 0.5983 -0.0774 0.7645 11.00000 0.05 1.18 Q3 1 0.7398 -0.0490 0.5038 11.00000 0.05 1.08 Q4 1 0.8413 0.1594 0.5090 11.00000 0.05 1.07 Q5 1 0.5445 0.0048 0.4198 11.00000 0.05 1.04 Q6 1 1.1431 0.6870 0.3304 11.00000 0.05 0.97 Q7 1 0.5815 0.1155 0.7139 11.00000 0.05 0.96 Q8 1 0.8065 -0.0211 0.6334 11.00000 0.05 0.94 Q9 1 0.6632 0.0627 0.7603 11.00000 0.05 0.94 Q10 1 0.8017 0.0961 0.6518 11.00000 0.05 0.92 Q11 1 0.9015 0.2053 0.7661 11.00000 0.05 0.90 Q12 1 0.6379 0.1161 0.7392 11.00000 0.05 0.86 Q13 1 0.7571 0.0122 0.7312 11.00000 0.05 0.85 Q14 1 -0.0491 0.3740 1.0985 11.00000 0.05 0.85 Q15 1 0.7423 0.0139 0.7469 11.00000 0.05 0.85 Q16 1 1.3882 0.2405 0.4209 11.00000 0.05 0.80 Q17 1 0.6767 -0.0002 0.7327 11.00000 0.05 0.76 REM The information below was added by Olex2. REM REM R1 = 0.0497 for 15348 Fo > 4sig(Fo) and 0.0521 for all 130012 data REM 927 parameters refined using n/a restraints REM Highest difference peak 1.50, deepest hole -1.78 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0521 REM R1_gt = 0.0497 REM wR_ref = 0.1168 REM GOOF = 1.028 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 130012 REM Reflections_gt = 15348 REM Parameters = 927 REM Hole = -1.78 REM Peak = 1.50 REM Flack = n/a