TITL rudi003_a.res in P-1 rudi003.res created by SHELXL-2019/3 at 16:55:06 on 08-Apr-2026 REM Old TITL rudi003 in P-1 REM SHELXT solution in P-1: R1 0.115, Rweak 0.009, Alpha 0.041 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C47 N Cl11 In CELL 1.54178 12.1607 12.7895 17.591 94.759 92.161 112.2 ZERR 2 0.0005 0.0005 0.0008 0.002 0.002 0.002 LATT 1 SFAC C H B N Cl In UNIT 72 100 22 2 22 2 L.S. 20 PLAN 17 SIZE 0.136 0.202 0.228 TEMP -173.15 CONF BOND list 4 fmap 2 ACTA MORE -1 BOND $H OMIT -4 0 3 OMIT -1 1 1 OMIT 12 3 5 REM REM REM WGHT 0.054500 7.048200 FVAR 0.34680 IN1 6 0.369364 0.622468 0.663402 11.00000 0.02419 0.01687 = 0.02862 0.00622 0.00620 0.00728 N1 4 0.432629 0.829771 0.728423 11.00000 0.01173 0.01451 = 0.00933 0.00175 0.00099 0.00643 C1 1 0.519860 0.751347 0.881509 11.00000 0.01403 0.01657 = 0.01012 -0.00036 0.00040 0.00736 C2 1 0.492226 0.682902 0.941521 11.00000 0.01862 0.01549 = 0.01207 0.00076 -0.00006 0.01055 AFIX 43 H2 2 0.539817 0.640931 0.952313 11.00000 -1.20000 AFIX 0 C3 1 0.397607 0.673955 0.986043 11.00000 0.01697 0.01285 = 0.00844 -0.00087 0.00114 0.00494 C4 1 0.329122 0.735863 0.969312 11.00000 0.01834 0.02117 = 0.01191 0.00340 0.00464 0.01134 AFIX 43 H4 2 0.265091 0.731794 0.999816 11.00000 -1.20000 AFIX 0 C5 1 0.351201 0.803784 0.909244 11.00000 0.01739 0.01777 = 0.01179 0.00031 0.00014 0.00851 C6 1 0.446923 0.810493 0.864697 11.00000 0.01324 0.01482 = 0.00760 0.00032 -0.00153 0.00530 C7 1 0.629299 0.762134 0.838921 11.00000 0.02004 0.02936 = 0.01115 0.00732 0.00513 0.01402 AFIX 13 H7 2 0.634502 0.812885 0.797760 11.00000 -1.20000 AFIX 0 C8 1 0.742740 0.816642 0.893069 11.00000 0.01648 0.03237 = 0.02445 0.00387 0.00307 0.00763 AFIX 137 H8A 2 0.747833 0.890874 0.916209 11.00000 -1.50000 H8B 2 0.812660 0.826377 0.864150 11.00000 -1.50000 H8C 2 0.740089 0.767446 0.933387 11.00000 -1.50000 AFIX 0 C9 1 0.623472 0.647970 0.801490 11.00000 0.03093 0.03985 = 0.02724 -0.00861 0.00323 0.02140 AFIX 137 H9A 2 0.629553 0.600631 0.841211 11.00000 -1.50000 H9B 2 0.689479 0.660306 0.768510 11.00000 -1.50000 H9C 2 0.547642 0.609668 0.770714 11.00000 -1.50000 AFIX 0 C10 1 0.369965 0.599065 1.050631 11.00000 0.02343 0.01820 = 0.01408 0.00545 0.00427 0.01279 AFIX 13 H10 2 0.426562 0.559146 1.050770 11.00000 -1.20000 AFIX 0 C11 1 0.388743 0.669545 1.127931 11.00000 0.02893 0.02805 = 0.01227 0.00297 0.00467 0.01610 AFIX 137 H11A 2 0.467549 0.731299 1.132421 11.00000 -1.50000 H11B 2 0.383423 0.621050 1.169075 11.00000 -1.50000 H11C 2 0.327309 0.701524 1.131912 11.00000 -1.50000 AFIX 0 C12 1 0.243046 0.508428 1.039686 11.00000 0.03094 0.02302 = 0.02134 0.00664 0.00671 0.00835 AFIX 137 H12A 2 0.185647 0.545417 1.040655 11.00000 -1.50000 H12B 2 0.229890 0.459146 1.081028 11.00000 -1.50000 H12C 2 0.232489 0.462796 0.990378 11.00000 -1.50000 AFIX 0 C13 1 0.272728 0.869965 0.894274 11.00000 0.02474 0.03102 = 0.01521 0.00720 0.00539 0.01944 AFIX 13 H13 2 0.285304 0.894102 0.841592 11.00000 -1.20000 AFIX 0 C14 1 0.311571 0.978158 0.950846 11.00000 0.04002 0.02902 = 0.02669 0.00663 0.00840 0.02509 AFIX 137 H14A 2 0.298160 0.957065 1.003007 11.00000 -1.50000 H14B 2 0.264913 1.023107 0.938165 11.00000 -1.50000 H14C 2 0.396365 1.023170 0.947377 11.00000 -1.50000 AFIX 0 C15 1 0.139692 0.799775 0.897487 11.00000 0.02300 0.04370 = 0.02661 0.01287 0.00544 0.02118 AFIX 137 H15A 2 0.118123 0.727062 0.865955 11.00000 -1.50000 H15B 2 0.093400 0.841441 0.878035 11.00000 -1.50000 H15C 2 0.122401 0.785893 0.950529 11.00000 -1.50000 AFIX 0 C16 1 0.469834 0.883219 0.800115 11.00000 0.01180 0.01607 = 0.01315 0.00228 0.00278 0.00654 C17 1 0.522284 1.000559 0.811872 11.00000 0.01861 0.01784 = 0.01139 -0.00230 -0.00048 0.00669 AFIX 43 H17 2 0.548832 1.037450 0.862126 11.00000 -1.20000 AFIX 0 C18 1 0.536075 1.064356 0.750087 11.00000 0.01843 0.01185 = 0.02023 0.00026 0.00192 0.00348 AFIX 43 H18 2 0.572991 1.144843 0.757718 11.00000 -1.20000 AFIX 0 C19 1 0.495601 1.009597 0.677562 11.00000 0.01590 0.01479 = 0.01283 0.00287 0.00107 0.00473 AFIX 43 H19 2 0.502721 1.051688 0.634712 11.00000 -1.20000 AFIX 0 C20 1 0.444407 0.892095 0.668479 11.00000 0.01228 0.01150 = 0.01160 0.00083 -0.00008 0.00473 C21 1 0.272549 0.771369 0.576070 11.00000 0.01281 0.01140 = 0.01243 0.00288 0.00085 0.00777 C22 1 0.229594 0.692693 0.511611 11.00000 0.01114 0.01602 = 0.01194 0.00094 0.00000 0.00530 AFIX 43 H22 2 0.145942 0.657035 0.500072 11.00000 -1.20000 AFIX 0 C23 1 0.305253 0.664049 0.463004 11.00000 0.01638 0.01325 = 0.01003 -0.00051 0.00041 0.00635 C24 1 0.427709 0.718077 0.480789 11.00000 0.01369 0.01698 = 0.01408 -0.00074 0.00288 0.00692 AFIX 43 H24 2 0.480174 0.701058 0.447829 11.00000 -1.20000 AFIX 0 C25 1 0.476227 0.796584 0.545523 11.00000 0.01293 0.01434 = 0.00953 0.00209 0.00100 0.00392 C26 1 0.397555 0.822166 0.593106 11.00000 0.01339 0.01127 = 0.00703 0.00040 -0.00161 0.00412 C27 1 0.186974 0.802975 0.625143 11.00000 0.01492 0.01774 = 0.01594 -0.00349 0.00271 0.01027 AFIX 13 H27 2 0.234166 0.876846 0.656111 11.00000 -1.20000 AFIX 0 C28 1 0.089468 0.820670 0.576614 11.00000 0.01659 0.02052 = 0.02616 0.00270 0.00285 0.01156 AFIX 137 H28A 2 0.125987 0.873296 0.538916 11.00000 -1.50000 H28B 2 0.044274 0.852382 0.609787 11.00000 -1.50000 H28C 2 0.035734 0.747657 0.550080 11.00000 -1.50000 AFIX 0 C29 1 0.130433 0.715802 0.681188 11.00000 0.02721 0.04579 = 0.01834 0.01101 0.00980 0.02431 AFIX 137 H29A 2 0.085012 0.641715 0.652593 11.00000 -1.50000 H29B 2 0.076981 0.740138 0.711777 11.00000 -1.50000 H29C 2 0.193098 0.709731 0.715083 11.00000 -1.50000 AFIX 0 C30 1 0.251406 0.575551 0.395316 11.00000 0.01561 0.01782 = 0.01175 -0.00265 0.00057 0.00660 AFIX 13 H30 2 0.181935 0.589432 0.372941 11.00000 -1.20000 AFIX 0 C31 1 0.333164 0.582159 0.332703 11.00000 0.03227 0.03776 = 0.02166 -0.01596 0.01106 -0.00550 AFIX 137 H31A 2 0.368311 0.660531 0.319782 11.00000 -1.50000 H31B 2 0.288057 0.532252 0.287441 11.00000 -1.50000 H31C 2 0.396618 0.558019 0.349917 11.00000 -1.50000 AFIX 0 C32 1 0.202618 0.457865 0.421283 11.00000 0.08608 0.01822 = 0.02406 -0.00397 0.00396 -0.00678 AFIX 137 H32A 2 0.268130 0.440683 0.443623 11.00000 -1.50000 H32B 2 0.162676 0.402109 0.377342 11.00000 -1.50000 H32C 2 0.145427 0.454519 0.459716 11.00000 -1.50000 AFIX 0 C33 1 0.610995 0.851658 0.561883 11.00000 0.00872 0.02347 = 0.01616 -0.00370 0.00308 0.00272 AFIX 13 H33 2 0.628019 0.897093 0.613087 11.00000 -1.20000 AFIX 0 C34 1 0.667052 0.932579 0.502701 11.00000 0.01771 0.02480 = 0.02723 0.00204 0.00601 0.00188 AFIX 137 H34A 2 0.650923 0.890080 0.451823 11.00000 -1.50000 H34B 2 0.753295 0.968828 0.514982 11.00000 -1.50000 H34C 2 0.633014 0.990906 0.503211 11.00000 -1.50000 AFIX 0 C35 1 0.667080 0.762931 0.565019 11.00000 0.01709 0.03288 = 0.03128 -0.00044 -0.00135 0.01084 AFIX 137 H35A 2 0.630260 0.711809 0.603467 11.00000 -1.50000 H35B 2 0.752791 0.801264 0.578766 11.00000 -1.50000 H35C 2 0.654054 0.718979 0.514829 11.00000 -1.50000 AFIX 0 CL1 5 -0.190168 0.150882 0.859208 11.00000 0.01875 0.03699 = 0.02539 0.00601 0.00667 0.01175 CL2 5 -0.074169 0.424557 0.791389 11.00000 0.02764 0.02588 = 0.02229 -0.00049 0.00366 0.02016 CL3 5 0.239401 0.521686 0.813830 11.00000 0.02395 0.01480 = 0.01907 -0.00314 -0.00162 0.00078 CL4 5 0.316249 0.308099 0.892305 11.00000 0.01993 0.03907 = 0.02182 -0.00299 -0.00666 0.01500 CL5 5 0.047244 0.080111 0.920916 11.00000 0.03415 0.02825 = 0.01641 0.01002 0.00389 0.01561 CL6 5 -0.111361 -0.050979 0.727690 11.00000 0.03069 0.01243 = 0.02284 0.00219 0.00260 0.00104 CL7 5 -0.189972 0.168707 0.647311 11.00000 0.01237 0.02249 = 0.01781 0.00047 -0.00354 0.00505 CL8 5 0.087203 0.405090 0.617767 11.00000 0.02179 0.01513 = 0.01498 0.00436 0.00084 0.00479 CL9 5 0.339576 0.331832 0.683812 11.00000 0.01255 0.02814 = 0.02541 0.00186 0.00713 0.00604 CL10 5 0.217994 0.052180 0.752566 11.00000 0.03478 0.02984 = 0.02309 0.00044 0.00085 0.02612 CL11 5 0.068660 0.111827 0.583455 11.00000 0.02605 0.01945 = 0.01156 -0.00299 0.00182 0.01151 C36 1 0.067339 0.292552 0.848218 11.00000 0.01408 0.01744 = 0.01319 -0.00082 0.00053 0.00790 AFIX 153 H36 2 0.067065 0.333345 0.907026 11.00000 -1.20000 AFIX 0 B1 3 -0.062622 0.190227 0.807296 11.00000 0.01397 0.01855 = 0.01294 0.00169 0.00364 0.00736 B2 3 -0.004400 0.327347 0.773882 11.00000 0.01661 0.01436 = 0.01190 -0.00186 -0.00047 0.00724 B3 3 0.154616 0.376690 0.785033 11.00000 0.01425 0.01812 = 0.01161 0.00057 0.00064 0.00701 B4 3 0.192301 0.268719 0.825400 11.00000 0.01422 0.01901 = 0.01484 -0.00114 0.00060 0.00871 B5 3 0.057700 0.153555 0.839268 11.00000 0.01796 0.01898 = 0.01427 0.00279 0.00401 0.00948 B6 3 -0.020035 0.095137 0.747371 11.00000 0.01638 0.01507 = 0.01315 0.00264 0.00311 0.00627 B7 3 -0.057823 0.202819 0.707437 11.00000 0.00905 0.01631 = 0.01344 0.00092 0.00309 0.00560 B8 3 0.077767 0.318871 0.693661 11.00000 0.01140 0.01180 = 0.01475 -0.00271 0.00192 0.00421 B9 3 0.199798 0.282649 0.725225 11.00000 0.01217 0.01478 = 0.01371 -0.00182 0.00093 0.00533 B10 3 0.139878 0.144632 0.759181 11.00000 0.01641 0.01953 = 0.01165 0.00047 0.00071 0.00941 B11 3 0.068433 0.174698 0.676948 11.00000 0.01132 0.01207 = 0.01466 -0.00072 0.00257 0.00609 HKLF 4 REM rudi003_a.res in P-1 REM wR2 = 0.1100, GooF = S = 1.037, Restrained GooF = 1.037 for all data REM R1 = 0.0413 for 9270 Fo > 4sig(Fo) and 0.0464 for all 10127 data REM 553 parameters refined using 0 restraints END WGHT 0.0545 7.0487 REM Highest difference peak 1.579, deepest hole -1.595, 1-sigma level 0.104 Q1 1 0.0174 0.3380 0.9430 11.00000 0.05 1.58 Q2 1 -0.0184 0.0610 0.9094 11.00000 0.05 0.67 Q3 1 0.2779 0.4592 0.4126 11.00000 0.05 0.54 Q4 1 0.1608 0.0232 0.7605 11.00000 0.05 0.48 Q5 1 -0.1601 -0.0374 0.7326 11.00000 0.05 0.47 Q6 1 0.0993 0.3600 0.9596 11.00000 0.05 0.45 Q7 1 -0.1253 0.3858 0.7759 11.00000 0.05 0.44 Q8 1 0.3588 0.6836 0.4885 11.00000 0.05 0.44 Q9 1 -0.1428 0.1882 0.6588 11.00000 0.05 0.41 Q10 1 0.6872 0.7908 0.8609 11.00000 0.05 0.41 Q11 1 0.0323 0.3290 0.7329 11.00000 0.05 0.39 Q12 1 0.2530 0.2696 0.8877 11.00000 0.05 0.37 Q13 1 0.0981 0.1481 0.7993 11.00000 0.05 0.37 Q14 1 0.2733 0.6688 0.4981 11.00000 0.05 0.37 Q15 1 0.4592 0.6934 0.9711 11.00000 0.05 0.36 Q16 1 -0.0631 -0.0023 0.7296 11.00000 0.05 0.36 Q17 1 0.3206 0.5823 0.7309 11.00000 0.05 0.36 REM The information below was added by Olex2. REM REM R1 = 0.0413 for 9270 Fo > 4sig(Fo) and 0.0464 for all 82177 data REM 553 parameters refined using n/a restraints REM Highest difference peak 1.58, deepest hole -1.60 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0464 REM R1_gt = 0.0413 REM wR_ref = 0.1100 REM GOOF = 1.037 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 82177 REM Reflections_gt = 9270 REM Parameters = 553 REM Hole = -1.60 REM Peak = 1.58 REM Flack = n/a