TITL rudi005_a.res in P2(1)2(1)2(1) 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 WGHT 0.0656 10.4711 FVAR 0.19695 REM REM REM I1 3 0.301727 0.538440 0.499559 11.00000 0.01139 0.01793 = 0.01646 -0.00336 -0.00016 0.00031 I2 3 0.036480 0.619846 0.367444 11.00000 0.01320 0.02349 = 0.03111 0.01364 -0.00171 0.00353 I3 3 -0.082476 0.508296 0.541055 11.00000 0.01826 0.02977 = 0.02892 0.00104 0.01011 -0.00156 I4 3 0.079513 0.360787 0.400660 11.00000 0.03675 0.01800 = 0.01717 -0.00165 -0.00027 -0.00583 In1 4 0.083254 0.507524 0.452830 11.00000 0.01033 0.01401 = 0.01543 0.00224 0.00006 -0.00002 N1 5 0.606386 0.511640 0.348183 11.00000 0.00482 0.01133 = 0.01238 0.00108 0.00195 -0.00103 C1 1 0.735418 0.501434 0.361996 11.00000 0.00627 0.01297 = 0.02077 0.00238 -0.00281 -0.00053 AFIX 137 H1a 2 0.774354 0.472890 0.328763 11.00000 -1.50000 H1b 2 0.744347 0.470531 0.399296 11.00000 -1.50000 H1c 2 0.772578 0.554157 0.367028 11.00000 -1.50000 AFIX 0 C2 1 0.563460 0.586948 0.337633 11.00000 0.00652 0.01207 = 0.01169 0.00038 0.00175 0.00039 C3 1 0.441044 0.595671 0.329277 11.00000 0.00581 0.01341 = 0.01265 0.00034 0.00103 0.00132 AFIX 43 H3 2 0.408822 0.647383 0.321873 11.00000 -1.20000 AFIX 0 C4 1 0.366375 0.530876 0.331565 11.00000 0.00637 0.01489 = 0.01234 -0.00008 0.00131 0.00123 AFIX 43 H4 2 0.282590 0.537986 0.327625 11.00000 -1.20000 AFIX 0 C5 1 0.413494 0.454662 0.339667 11.00000 0.00646 0.01379 = 0.01137 -0.00077 0.00062 -0.00055 AFIX 43 H5 2 0.362099 0.409401 0.340221 11.00000 -1.20000 AFIX 0 C6 1 0.534344 0.444736 0.346876 11.00000 0.00541 0.01191 = 0.01045 -0.00031 0.00159 -0.00039 C7 1 0.703655 0.677204 0.281071 11.00000 0.00847 0.01124 = 0.01241 0.00052 0.00214 0.00053 C8 1 0.773891 0.746459 0.280757 11.00000 0.00700 0.01232 = 0.01103 0.00101 0.00155 0.00034 AFIX 43 H8 2 0.814495 0.760495 0.244660 11.00000 -1.20000 AFIX 0 C9 1 0.787001 0.795797 0.330988 11.00000 0.00618 0.01198 = 0.01043 0.00102 0.00130 0.00033 C10 1 0.727904 0.773638 0.383644 11.00000 0.00678 0.01183 = 0.01115 0.00069 0.00108 0.00129 AFIX 43 H10 2 0.735819 0.806757 0.418250 11.00000 -1.20000 AFIX 0 C11 1 0.657538 0.704865 0.387771 11.00000 0.00760 0.01169 = 0.01142 0.00112 0.00127 0.00015 C12 1 0.645191 0.657181 0.335644 11.00000 0.00687 0.01068 = 0.01170 0.00091 0.00170 0.00027 C13 1 0.689677 0.628987 0.223757 11.00000 0.01384 0.01377 = 0.01403 -0.00026 0.00375 -0.00031 AFIX 13 H13 2 0.631385 0.584963 0.232013 11.00000 -1.20000 AFIX 0 C14 1 0.806432 0.590686 0.204343 11.00000 0.02136 0.02382 = 0.02115 -0.00302 0.00477 0.00505 AFIX 137 H14a 2 0.865625 0.632595 0.196367 11.00000 -1.50000 H14b 2 0.793421 0.559218 0.167620 11.00000 -1.50000 H14c 2 0.835622 0.555518 0.236509 11.00000 -1.50000 AFIX 0 C15 1 0.638255 0.680971 0.172742 11.00000 0.02197 0.02197 = 0.01526 -0.00012 0.00209 -0.00103 AFIX 137 H15a 2 0.560025 0.701764 0.184845 11.00000 -1.50000 H15b 2 0.629531 0.648481 0.136200 11.00000 -1.50000 H15c 2 0.692439 0.725796 0.164670 11.00000 -1.50000 AFIX 0 C16 1 0.859995 0.871831 0.332384 11.00000 0.00871 0.01324 = 0.01125 0.00183 0.00202 -0.00177 AFIX 13 H16 2 0.811670 0.913840 0.353301 11.00000 -1.20000 AFIX 0 C17 1 0.974525 0.858862 0.369034 11.00000 0.01285 0.02019 = 0.01174 0.00312 0.00196 -0.00427 AFIX 137 H17a 2 0.953797 0.840492 0.409680 11.00000 -1.50000 H17b 2 1.018745 0.909390 0.371713 11.00000 -1.50000 H17c 2 1.024199 0.818420 0.349122 11.00000 -1.50000 AFIX 0 C18 1 0.892379 0.903666 0.269657 11.00000 0.01937 0.01873 = 0.01804 0.00580 0.00056 -0.00948 AFIX 137 H18a 2 0.925665 0.957731 0.273362 11.00000 -1.50000 H18b 2 0.820553 0.905375 0.244457 11.00000 -1.50000 H18c 2 0.951626 0.868248 0.251044 11.00000 -1.50000 AFIX 0 C19 1 0.594549 0.685016 0.446728 11.00000 0.00950 0.01663 = 0.01221 0.00175 0.00292 0.00173 AFIX 13 H19 2 0.564103 0.628823 0.443994 11.00000 -1.20000 AFIX 0 C20 1 0.681676 0.689666 0.500340 11.00000 0.00856 0.03097 = 0.01233 0.00344 0.00188 -0.00039 AFIX 137 H20a 2 0.754083 0.659197 0.490897 11.00000 -1.50000 H20b 2 0.643650 0.667018 0.536302 11.00000 -1.50000 H20c 2 0.702735 0.745743 0.507933 11.00000 -1.50000 AFIX 0 C21 1 0.487897 0.740419 0.456679 11.00000 0.01502 0.02476 = 0.01539 0.00280 0.00700 0.00702 AFIX 137 H21a 2 0.513940 0.796301 0.453492 11.00000 -1.50000 H21b 2 0.454384 0.730940 0.496872 11.00000 -1.50000 H21c 2 0.426915 0.729576 0.426060 11.00000 -1.50000 AFIX 0 C22 1 0.587588 0.323792 0.407797 11.00000 0.01187 0.01384 = 0.01274 -0.00036 0.00076 0.00185 C23 1 0.639133 0.247699 0.410536 11.00000 0.01148 0.01401 = 0.01438 0.00041 -0.00091 0.00173 AFIX 43 H23 2 0.637588 0.219177 0.447597 11.00000 -1.20000 AFIX 0 C24 1 0.692936 0.212328 0.360269 11.00000 0.01043 0.01402 = 0.01640 0.00014 -0.00122 0.00191 C25 1 0.692596 0.254039 0.305192 11.00000 0.00890 0.01363 = 0.01442 -0.00075 0.00155 0.00048 AFIX 43 H25 2 0.728112 0.230030 0.270743 11.00000 -1.20000 AFIX 0 C26 1 0.641466 0.329633 0.299980 11.00000 0.00840 0.01340 = 0.01244 0.00082 0.00194 0.00004 C27 1 0.589832 0.364534 0.351998 11.00000 0.00869 0.01276 = 0.01177 -0.00061 0.00159 0.00026 C28 1 0.530955 0.359186 0.463565 11.00000 0.01723 0.01661 = 0.01349 -0.00011 0.00316 0.00425 AFIX 13 H28 2 0.504224 0.414773 0.453563 11.00000 -1.20000 AFIX 0 C29 1 0.420869 0.310817 0.481720 11.00000 0.02199 0.02401 = 0.01598 0.00136 0.00602 0.00405 AFIX 137 H29a 2 0.362236 0.312154 0.448936 11.00000 -1.50000 H29b 2 0.385632 0.334052 0.518192 11.00000 -1.50000 H29c 2 0.444132 0.255223 0.489677 11.00000 -1.50000 AFIX 0 C30 1 0.618878 0.364586 0.516655 11.00000 0.02622 0.02358 = 0.01654 -0.00453 0.00260 -0.00358 AFIX 137 H30a 2 0.640820 0.310483 0.529741 11.00000 -1.50000 H30b 2 0.581142 0.393238 0.550187 11.00000 -1.50000 H30c 2 0.690712 0.393479 0.503875 11.00000 -1.50000 AFIX 0 C31 1 0.744038 0.129029 0.364804 11.00000 0.01299 0.01647 = 0.01907 0.00059 -0.00145 0.00554 AFIX 13 H31 2 0.742550 0.112858 0.408217 11.00000 -1.20000 AFIX 0 C32 1 0.665930 0.069268 0.329322 11.00000 0.02174 0.01737 = 0.03072 -0.00161 -0.00734 0.00829 AFIX 137 H32a 2 0.661829 0.085795 0.286968 11.00000 -1.50000 H32b 2 0.585329 0.068441 0.346500 11.00000 -1.50000 H32c 2 0.701012 0.015606 0.331959 11.00000 -1.50000 AFIX 0 C33 1 0.872355 0.124744 0.343213 11.00000 0.01276 0.02278 = 0.02543 0.00125 0.00132 0.00913 AFIX 137 H33a 2 0.907113 0.073219 0.355051 11.00000 -1.50000 H33b 2 0.918385 0.168405 0.361437 11.00000 -1.50000 H33c 2 0.874480 0.129841 0.299201 11.00000 -1.50000 AFIX 0 C34 1 0.634290 0.372733 0.239470 11.00000 0.00932 0.01454 = 0.01351 0.00190 0.00416 -0.00042 AFIX 13 H34 2 0.633051 0.431566 0.247924 11.00000 -1.20000 AFIX 0 C35 1 0.518926 0.352201 0.206359 11.00000 0.01444 0.01854 = 0.01426 0.00328 0.00144 -0.00135 AFIX 137 H35a 2 0.519052 0.295243 0.195664 11.00000 -1.50000 H35b 2 0.513072 0.384542 0.169597 11.00000 -1.50000 H35c 2 0.450533 0.363625 0.232541 11.00000 -1.50000 AFIX 0 C36 1 0.741430 0.356197 0.199310 11.00000 0.01598 0.02462 = 0.01678 0.00438 0.00977 0.00467 AFIX 137 H36a 2 0.814859 0.370310 0.220860 11.00000 -1.50000 H36b 2 0.735297 0.388391 0.162486 11.00000 -1.50000 H36c 2 0.743223 0.299229 0.188686 11.00000 -1.50000 AFIX 0 HKLF 4 END