TITL marc004a in C2/c marc004a.res created by SHELXL-2018/3 at 10:39:24 on 13-Jan-2020 CELL 1.54178 19.9030 11.3141 22.0976 90.000 90.020 90.000 ZERR 8.000 0.0008 0.0005 0.0009 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H O UNIT 280 208 40 TEMP -173.160 SIZE 0.18 0.184 0.195 L.S. 20 BOND $H LIST 4 FMAP 2 ACTA OMIT -1 3 27 OMIT -4 0 4 OMIT 0 0 2 CONF EADP_TOLU C1A C1B EADP_TOLU C2A C2B EADP_TOLU C3A C3B EADP_TOLU C4A C4B EADP_TOLU C5A C5B EADP_TOLU C6A C6B EADP_TOLU C7A C7B PLAN 5 EQIV $1 -x+1/2, y+1/2, -z+1/2 HTAB O2 O4_$1 WGHT 0.054900 3.311600 FVAR 0.04783 0.89613 O1 3 0.333179 0.530693 0.179784 11.00000 0.02266 0.01590 = 0.01710 0.00122 -0.00290 -0.00130 O2 3 0.264809 0.485579 0.261940 11.00000 0.01688 0.02035 = 0.01902 -0.00138 -0.00209 0.00268 O3 3 0.245326 0.367408 0.147060 11.00000 0.02252 0.02139 = 0.01924 -0.00107 -0.00677 -0.00075 O4 3 0.349644 0.103904 0.281952 11.00000 0.02596 0.01601 = 0.03146 0.00270 -0.00682 -0.00253 O5 3 0.617012 0.233921 0.430524 11.00000 0.02175 0.02884 = 0.02588 0.00252 -0.00783 0.00547 C1 1 0.315672 0.442698 0.223764 11.00000 0.01791 0.01566 = 0.01675 0.00093 -0.00067 0.00078 C2 1 0.289672 0.336332 0.189767 11.00000 0.01706 0.02038 = 0.01615 -0.00019 -0.00079 -0.00042 C3 1 0.305129 0.226273 0.207207 11.00000 0.02108 0.01765 = 0.02110 -0.00211 -0.00206 -0.00345 C4 1 0.349202 0.203203 0.258457 11.00000 0.01882 0.01628 = 0.02208 -0.00112 -0.00003 0.00054 C5 1 0.391844 0.302353 0.281224 11.00000 0.01713 0.01702 = 0.01747 -0.00076 -0.00076 0.00003 C6 1 0.375510 0.414885 0.263345 11.00000 0.01619 0.01724 = 0.01573 -0.00008 0.00033 0.00044 C7 1 0.409807 0.515403 0.286108 11.00000 0.01602 0.01614 = 0.01669 -0.00110 0.00188 0.00133 C8 1 0.395905 0.628693 0.258974 11.00000 0.01539 0.01611 = 0.01863 0.00026 0.00151 0.00079 C9 1 0.423174 0.733269 0.283168 11.00000 0.01577 0.01623 = 0.02173 -0.00020 0.00173 0.00097 C10 1 0.411683 0.840227 0.252442 11.00000 0.02070 0.01597 = 0.02739 -0.00024 0.00041 -0.00060 C11 1 0.375072 0.842090 0.199511 11.00000 0.02254 0.01727 = 0.02738 0.00561 0.00040 0.00176 C12 1 0.348230 0.738483 0.174896 11.00000 0.02166 0.02098 = 0.02038 0.00303 -0.00142 0.00090 C13 1 0.358564 0.633361 0.204982 11.00000 0.01720 0.01640 = 0.01967 -0.00067 0.00091 -0.00008 C14 1 0.448851 0.286087 0.320473 11.00000 0.01838 0.01654 = 0.01851 0.00088 0.00003 0.00091 C15 1 0.476259 0.172643 0.332831 11.00000 0.02325 0.01726 = 0.02721 0.00005 -0.00284 0.00089 C16 1 0.531084 0.158254 0.369356 11.00000 0.02377 0.01905 = 0.02937 0.00362 -0.00308 0.00486 C17 1 0.562880 0.257657 0.394651 11.00000 0.01719 0.02635 = 0.01906 0.00230 -0.00197 0.00346 C18 1 0.539744 0.369437 0.381955 11.00000 0.01743 0.02046 = 0.01788 0.00028 -0.00015 0.00043 C19 1 0.481056 0.387129 0.346461 11.00000 0.01617 0.01795 = 0.01603 0.00012 0.00101 0.00092 C20 1 0.456039 0.504313 0.333287 11.00000 0.01518 0.01671 = 0.01710 0.00025 0.00127 -0.00083 C21 1 0.473706 0.612538 0.366337 11.00000 0.01478 0.01801 = 0.01911 -0.00196 0.00095 -0.00082 C22 1 0.498488 0.609934 0.426274 11.00000 0.01955 0.02174 = 0.02035 -0.00107 0.00022 -0.00011 C23 1 0.512474 0.712539 0.457744 11.00000 0.02251 0.02827 = 0.02013 -0.00572 -0.00091 -0.00108 C24 1 0.501737 0.822213 0.430891 11.00000 0.02456 0.02276 = 0.02781 -0.00867 -0.00035 -0.00264 C26 1 0.474329 0.827691 0.373874 11.00000 0.02201 0.01778 = 0.02857 -0.00308 -0.00020 -0.00126 C27 1 0.458613 0.724789 0.340801 11.00000 0.01499 0.01787 = 0.02195 -0.00203 0.00110 -0.00050 C28 1 0.212190 0.271848 0.115960 11.00000 0.02338 0.02658 = 0.02256 -0.00400 -0.00637 -0.00330 C29 1 0.645229 0.331918 0.462945 11.00000 0.02070 0.03714 = 0.02281 -0.00073 -0.00542 0.00232 H1 2 0.229356 0.505417 0.239168 11.00000 0.04663 H2 2 0.283968 0.157831 0.189627 11.00000 0.03032 H3 2 0.428992 0.915535 0.267832 11.00000 0.02575 H4 2 0.367678 0.916930 0.178971 11.00000 0.02345 H5 2 0.321988 0.739929 0.137253 11.00000 0.02852 H6 2 0.454594 0.104540 0.313286 11.00000 0.03110 H7 2 0.549727 0.076659 0.378250 11.00000 0.03309 H8 2 0.564820 0.435755 0.394864 11.00000 0.02195 H9 2 0.503039 0.533853 0.446752 11.00000 0.02394 H10 2 0.528752 0.708664 0.499763 11.00000 0.02629 H11 2 0.511893 0.896066 0.452638 11.00000 0.03356 H12 2 0.463559 0.906160 0.357797 11.00000 0.02851 H13 2 0.182462 0.311610 0.086148 11.00000 0.03356 H14 2 0.187168 0.225330 0.144423 11.00000 0.02973 H15 2 0.245068 0.223331 0.094753 11.00000 0.02511 H16 2 0.611231 0.368637 0.489042 11.00000 0.02407 H17 2 0.664627 0.389480 0.434944 11.00000 0.02374 H18 2 0.681063 0.296669 0.488253 11.00000 0.03134 RESI 1 TOLU PART 1 C1A 1 0.745972 0.601104 0.459650 21.00000 0.02829 0.03607 = 0.02249 -0.00074 -0.00407 -0.00138 AFIX 43 H1A 2 0.750774 0.615548 0.417523 21.00000 -1.20000 AFIX 0 C2A 1 0.685227 0.624393 0.487547 21.00000 0.02580 0.04362 = 0.03366 -0.00026 -0.00369 0.00048 AFIX 43 H2A 2 0.648938 0.655273 0.464514 21.00000 -1.20000 AFIX 0 C3A 1 0.676873 0.603115 0.548661 21.00000 0.03385 0.03729 = 0.03592 -0.00256 0.00541 -0.00211 AFIX 43 H3A 2 0.635100 0.619232 0.567740 21.00000 -1.20000 AFIX 0 C4A 1 0.730277 0.557881 0.581869 21.00000 0.05903 0.03159 = 0.02315 0.00232 0.00146 0.00040 AFIX 43 H4A 2 0.725141 0.542617 0.623888 21.00000 -1.20000 AFIX 0 C5A 1 0.791136 0.535022 0.553578 21.00000 0.04428 0.02832 = 0.03078 -0.00064 -0.01239 0.00560 AFIX 43 H5A 2 0.827360 0.503812 0.576577 21.00000 -1.20000 AFIX 0 C6A 1 0.800078 0.556913 0.492281 21.00000 0.02728 0.02320 = 0.02963 -0.00709 -0.00583 -0.00061 C7A 1 0.866660 0.537012 0.461911 21.00000 0.02733 0.04436 = 0.04886 -0.01560 -0.00579 0.00320 AFIX 137 H7A 2 0.859515 0.522045 0.418703 21.00000 -1.50000 H7B 2 0.889013 0.468691 0.480298 21.00000 -1.50000 H7C 2 0.894877 0.607321 0.466924 21.00000 -1.50000 AFIX 66 PART 2 C1B 1 0.732894 0.624265 0.474089 -21.00000 0.02829 0.03607 = 0.02249 -0.00074 -0.00407 -0.00138 AFIX 43 H1B 2 0.692890 0.665526 0.463894 -21.00000 -1.20000 AFIX 65 C2B 1 0.783933 0.612382 0.431602 -21.00000 0.02580 0.04362 = 0.03366 -0.00026 -0.00369 0.00048 AFIX 43 H2B 2 0.778811 0.645521 0.392370 -21.00000 -1.20000 AFIX 65 C3B 1 0.842465 0.552010 0.446519 -21.00000 0.03385 0.03729 = 0.03592 -0.00256 0.00541 -0.00211 AFIX 43 H3B 2 0.877348 0.543889 0.417481 -21.00000 -1.20000 AFIX 65 C4B 1 0.849959 0.503523 0.503922 -21.00000 0.05903 0.03159 = 0.02315 0.00232 0.00146 0.00040 AFIX 43 H4B 2 0.889963 0.462262 0.514116 -21.00000 -1.20000 AFIX 65 C5B 1 0.798921 0.515405 0.546408 -21.00000 0.04428 0.02832 = 0.03078 -0.00064 -0.01239 0.00560 AFIX 43 H5B 2 0.804043 0.482266 0.585641 -21.00000 -1.20000 AFIX 65 C6B 1 0.740388 0.575776 0.531493 -21.00000 0.02728 0.02320 = 0.02963 -0.00709 -0.00583 -0.00061 AFIX 0 C7B 1 0.690217 0.591204 0.574533 -21.00000 0.02733 0.04436 = 0.04886 -0.01560 -0.00579 0.00320 AFIX 137 H7D 2 0.709540 0.583428 0.615136 -21.00000 -1.50000 H7E 2 0.655353 0.531065 0.568815 -21.00000 -1.50000 H7F 2 0.670394 0.669995 0.569988 -21.00000 -1.50000 PART 0 AFIX 0 HKLF 4 REM marc004a in C2/c REM wR2 = 0.0994, GooF = S = 1.040, Restrained GooF = 1.040 for all data REM R1 = 0.0356 for 4759 Fo > 4sig(Fo) and 0.0378 for all 5111 data REM 445 parameters refined using 0 restraints END WGHT 0.0519 3.4447 REM Highest difference peak 0.293, deepest hole -0.227, 1-sigma level 0.049 Q1 1 0.3479 0.4232 0.2440 11.00000 0.05 0.29 Q2 1 0.4673 0.3368 0.3295 11.00000 0.05 0.28 Q3 1 0.4648 0.5597 0.3500 11.00000 0.05 0.25 Q4 1 0.3719 0.2556 0.2670 11.00000 0.05 0.24 Q5 1 0.4708 0.4450 0.3372 11.00000 0.05 0.24