TITL rudi005_a.res in P2(1)2(1)2(1) rudi005.res created by SHELXL-2019/3 at 16:12:22 on 29-Apr-2026 REM Old TITL rudi005 in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1): R1 0.096, Rweak 0.029, Alpha 0.009 REM 2.105 for 29 systematic absences, Orientation as input REM Flack x = 0.037 ( 0.007 ) from 3453 Parsons' quotients REM Formula found by SHELXT: C35 N2 I5 CELL 1.54178 11.2013 16.6942 22.1759 90 90 90 ZERR 4 0.0003 0.0004 0.0006 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H I In N UNIT 144 208 16 4 4 SIMU 0.002 0.004 2 N1 > C36 RIGU N1 > C36 L.S. 20 PLAN 5 SIZE 0.065 0.126 0.131 TEMP -173.15 CONF BOND list 4 fmap 2 ACTA MORE -1 BOND $H OMIT -4 -1 -1 OMIT -2 -3 -27 OMIT -1 -8 -25 OMIT 0 1 2 OMIT 0 4 26 OMIT 1 1 1 OMIT 6 0 14 OMIT 8 0 0 OMIT 8 8 19 OMIT 13 1 3 OMIT 13 3 1 REM REM REM WGHT 0.065600 10.471100 FVAR 0.19687 I1 3 0.301726 0.538439 0.499559 11.00000 0.01137 0.01792 = 0.01644 -0.00335 -0.00016 0.00031 I2 3 0.036478 0.619845 0.367444 11.00000 0.01318 0.02347 = 0.03109 0.01363 -0.00171 0.00354 I3 3 -0.082478 0.508296 0.541056 11.00000 0.01822 0.02975 = 0.02891 0.00104 0.01010 -0.00155 I4 3 0.079515 0.360787 0.400660 11.00000 0.03673 0.01798 = 0.01716 -0.00165 -0.00027 -0.00583 IN1 4 0.083254 0.507522 0.452830 11.00000 0.01030 0.01399 = 0.01541 0.00225 0.00006 -0.00002 N1 5 0.606389 0.511635 0.348188 11.00000 0.00481 0.01129 = 0.01238 0.00105 0.00194 -0.00101 C1 1 0.735420 0.501442 0.362000 11.00000 0.00630 0.01290 = 0.02069 0.00232 -0.00277 -0.00050 AFIX 137 H1A 2 0.774393 0.472991 0.328733 11.00000 -1.50000 H1B 2 0.744358 0.470452 0.399260 11.00000 -1.50000 H1C 2 0.772537 0.554165 0.367109 11.00000 -1.50000 AFIX 0 C2 1 0.563477 0.586946 0.337619 11.00000 0.00648 0.01203 = 0.01169 0.00038 0.00174 0.00039 C3 1 0.441037 0.595678 0.329285 11.00000 0.00581 0.01337 = 0.01268 0.00033 0.00106 0.00131 AFIX 43 H3 2 0.408812 0.647395 0.321904 11.00000 -1.20000 AFIX 0 C4 1 0.366353 0.530870 0.331562 11.00000 0.00635 0.01485 = 0.01239 -0.00008 0.00129 0.00125 AFIX 43 H4 2 0.282570 0.537981 0.327617 11.00000 -1.20000 AFIX 0 C5 1 0.413471 0.454646 0.339662 11.00000 0.00641 0.01377 = 0.01143 -0.00076 0.00059 -0.00053 AFIX 43 H5 2 0.362084 0.409381 0.340214 11.00000 -1.20000 AFIX 0 C6 1 0.534354 0.444742 0.346871 11.00000 0.00538 0.01190 = 0.01050 -0.00031 0.00156 -0.00038 C7 1 0.703639 0.677207 0.281066 11.00000 0.00849 0.01125 = 0.01239 0.00055 0.00214 0.00052 C8 1 0.773887 0.746447 0.280754 11.00000 0.00701 0.01230 = 0.01102 0.00104 0.00156 0.00033 AFIX 43 H8 2 0.814505 0.760474 0.244660 11.00000 -1.20000 AFIX 0 C9 1 0.786998 0.795787 0.330980 11.00000 0.00618 0.01195 = 0.01043 0.00101 0.00128 0.00031 C10 1 0.727893 0.773641 0.383648 11.00000 0.00678 0.01178 = 0.01115 0.00071 0.00109 0.00124 AFIX 43 H10 2 0.735790 0.806768 0.418251 11.00000 -1.20000 AFIX 0 C11 1 0.657551 0.704857 0.387769 11.00000 0.00758 0.01168 = 0.01142 0.00113 0.00127 0.00013 C12 1 0.645196 0.657184 0.335653 11.00000 0.00686 0.01069 = 0.01171 0.00091 0.00168 0.00024 C13 1 0.689664 0.628993 0.223758 11.00000 0.01378 0.01376 = 0.01402 -0.00024 0.00376 -0.00029 AFIX 13 H13 2 0.631372 0.584969 0.232011 11.00000 -1.20000 AFIX 0 C14 1 0.806434 0.590694 0.204338 11.00000 0.02122 0.02380 = 0.02115 -0.00300 0.00479 0.00507 AFIX 137 H14A 2 0.865597 0.632609 0.196322 11.00000 -1.50000 H14B 2 0.793405 0.559183 0.167637 11.00000 -1.50000 H14C 2 0.835672 0.555568 0.236518 11.00000 -1.50000 AFIX 0 C15 1 0.638262 0.680973 0.172750 11.00000 0.02184 0.02189 = 0.01525 -0.00014 0.00202 -0.00101 AFIX 137 H15A 2 0.560028 0.701764 0.184849 11.00000 -1.50000 H15B 2 0.629547 0.648487 0.136206 11.00000 -1.50000 H15C 2 0.692447 0.725800 0.164684 11.00000 -1.50000 AFIX 0 C16 1 0.859991 0.871822 0.332377 11.00000 0.00868 0.01323 = 0.01126 0.00182 0.00198 -0.00177 AFIX 13 H16 2 0.811665 0.913829 0.353296 11.00000 -1.20000 AFIX 0 C17 1 0.974552 0.858865 0.369028 11.00000 0.01275 0.02012 = 0.01177 0.00310 0.00191 -0.00426 AFIX 137 H17A 2 0.953830 0.840625 0.409708 11.00000 -1.50000 H17B 2 1.018863 0.909365 0.371617 11.00000 -1.50000 H17C 2 1.024138 0.818328 0.349169 11.00000 -1.50000 AFIX 0 C18 1 0.892369 0.903668 0.269648 11.00000 0.01937 0.01872 = 0.01799 0.00575 0.00055 -0.00945 AFIX 137 H18A 2 0.925730 0.957712 0.273359 11.00000 -1.50000 H18B 2 0.820525 0.905431 0.244463 11.00000 -1.50000 H18C 2 0.951555 0.868224 0.251014 11.00000 -1.50000 AFIX 0 C19 1 0.594553 0.685004 0.446731 11.00000 0.00947 0.01659 = 0.01220 0.00173 0.00294 0.00172 AFIX 13 H19 2 0.564098 0.628813 0.444002 11.00000 -1.20000 AFIX 0 C20 1 0.681676 0.689670 0.500328 11.00000 0.00858 0.03092 = 0.01230 0.00341 0.00190 -0.00036 AFIX 137 H20A 2 0.754000 0.659090 0.490927 11.00000 -1.50000 H20B 2 0.643587 0.667152 0.536321 11.00000 -1.50000 H20C 2 0.702889 0.745739 0.507849 11.00000 -1.50000 AFIX 0 C21 1 0.487903 0.740442 0.456682 11.00000 0.01489 0.02469 = 0.01542 0.00278 0.00696 0.00700 AFIX 137 H21A 2 0.514023 0.796320 0.453626 11.00000 -1.50000 H21B 2 0.454221 0.730846 0.496823 11.00000 -1.50000 H21C 2 0.427029 0.729733 0.425982 11.00000 -1.50000 AFIX 0 C22 1 0.587598 0.323785 0.407791 11.00000 0.01183 0.01385 = 0.01272 -0.00036 0.00079 0.00185 C23 1 0.639150 0.247708 0.410538 11.00000 0.01146 0.01403 = 0.01435 0.00041 -0.00088 0.00173 AFIX 43 H23 2 0.637632 0.219198 0.447605 11.00000 -1.20000 AFIX 0 C24 1 0.692936 0.212322 0.360265 11.00000 0.01040 0.01402 = 0.01638 0.00015 -0.00121 0.00191 C25 1 0.692618 0.254042 0.305192 11.00000 0.00885 0.01363 = 0.01442 -0.00072 0.00156 0.00047 AFIX 43 H25 2 0.728161 0.230043 0.270746 11.00000 -1.20000 AFIX 0 C26 1 0.641473 0.329629 0.299978 11.00000 0.00836 0.01339 = 0.01246 0.00082 0.00196 0.00004 C27 1 0.589821 0.364532 0.351996 11.00000 0.00865 0.01275 = 0.01177 -0.00061 0.00158 0.00027 C28 1 0.530934 0.359188 0.463558 11.00000 0.01720 0.01660 = 0.01349 -0.00009 0.00318 0.00420 AFIX 13 H28 2 0.504202 0.414773 0.453552 11.00000 -1.20000 AFIX 0 C29 1 0.420834 0.310809 0.481717 11.00000 0.02196 0.02393 = 0.01599 0.00136 0.00606 0.00400 AFIX 137 H29A 2 0.362177 0.312177 0.448944 11.00000 -1.50000 H29B 2 0.385630 0.334020 0.518205 11.00000 -1.50000 H29C 2 0.444091 0.255207 0.489645 11.00000 -1.50000 AFIX 0 C30 1 0.618899 0.364596 0.516649 11.00000 0.02617 0.02354 = 0.01653 -0.00448 0.00258 -0.00352 AFIX 137 H30A 2 0.641152 0.310496 0.529607 11.00000 -1.50000 H30B 2 0.581039 0.393020 0.550254 11.00000 -1.50000 H30C 2 0.690560 0.393717 0.503916 11.00000 -1.50000 AFIX 0 C31 1 0.744050 0.129035 0.364803 11.00000 0.01301 0.01645 = 0.01908 0.00056 -0.00149 0.00552 AFIX 13 H31 2 0.742570 0.112872 0.408218 11.00000 -1.20000 AFIX 0 C32 1 0.665893 0.069265 0.329330 11.00000 0.02170 0.01734 = 0.03067 -0.00162 -0.00736 0.00823 AFIX 137 H32A 2 0.661967 0.085698 0.286951 11.00000 -1.50000 H32B 2 0.585237 0.068565 0.346444 11.00000 -1.50000 H32C 2 0.700837 0.015570 0.332066 11.00000 -1.50000 AFIX 0 C33 1 0.872333 0.124745 0.343214 11.00000 0.01281 0.02272 = 0.02545 0.00121 0.00125 0.00910 AFIX 137 H33A 2 0.907046 0.073183 0.354995 11.00000 -1.50000 H33B 2 0.918398 0.168352 0.361487 11.00000 -1.50000 H33C 2 0.874465 0.129927 0.299208 11.00000 -1.50000 AFIX 0 C34 1 0.634281 0.372729 0.239471 11.00000 0.00931 0.01453 = 0.01349 0.00189 0.00415 -0.00041 AFIX 13 H34 2 0.633038 0.431562 0.247924 11.00000 -1.20000 AFIX 0 C35 1 0.518917 0.352186 0.206358 11.00000 0.01445 0.01853 = 0.01425 0.00327 0.00145 -0.00134 AFIX 137 H35A 2 0.519125 0.295253 0.195591 11.00000 -1.50000 H35B 2 0.512981 0.384605 0.169638 11.00000 -1.50000 H35C 2 0.450528 0.363503 0.232570 11.00000 -1.50000 AFIX 0 C36 1 0.741422 0.356190 0.199306 11.00000 0.01599 0.02461 = 0.01680 0.00446 0.00979 0.00463 AFIX 137 H36A 2 0.814853 0.370317 0.220849 11.00000 -1.50000 H36B 2 0.735274 0.388371 0.162476 11.00000 -1.50000 H36C 2 0.743226 0.299218 0.188692 11.00000 -1.50000 AFIX 0 HKLF 4 REM rudi005_a.res in P2(1)2(1)2(1) REM wR2 = 0.1002, GooF = S = 1.040, Restrained GooF = 1.020 for all data REM R1 = 0.0374 for 8086 Fo > 4sig(Fo) and 0.0383 for all 8254 data REM 392 parameters refined using 525 restraints END WGHT 0.0650 10.6512 REM Highest difference peak 1.369, deepest hole -1.990, 1-sigma level 0.195 Q1 1 0.1804 0.5390 0.4874 11.00000 0.05 1.37 Q2 1 0.2045 0.5305 0.4716 11.00000 0.05 1.31 Q3 1 0.1990 0.5028 0.4361 11.00000 0.05 1.28 Q4 1 0.1821 0.5433 0.5064 11.00000 0.05 1.16 Q5 1 -0.0787 0.6088 0.3503 11.00000 0.05 1.14 REM The information below was added by Olex2. REM REM R1 = 0.0374 for 8086 Fo > 4sig(Fo) and 0.0383 for all 32863 data REM 392 parameters refined using n/a restraints REM Highest difference peak 1.37, deepest hole -1.99 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0383 REM R1_gt = 0.0374 REM wR_ref = 0.1002 REM GOOF = 1.040 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 32863 REM Reflections_gt = 8086 REM Parameters = 392 REM Hole = -1.99 REM Peak = 1.37 REM Flack = -0.004(5)