TITL SHELXL INS file, from DIRDIF output for S92 REM P21/c pseudo-orthorhmbic C-centered CELL 0.71073 9.91080 29.93160 9.90750 90.0000 104.1960 90.0000 ZERR 4 0.00200 0.00600 0.00200 0.0000 0.0300 0.0000 LATT 1 SYMM -X , 1/2+Y , 1/2-Z SFAC C H N O F P PD UNIT 132 100 4 8 12 4 4 TEMP -123 SIZE .5 .15 .02 REM PLATE OMIT 0 52 OMIT 0 7 5 OMIT 0 4 1 OMIT -3 2 2 OMIT -1 3 6 OMIT -1 2 2 OMIT -6 4 2 OMIT -5 0 4 OMIT -3 8 5 OMIT -3 5 1 OMIT 6 23 4 OMIT 1 32 0 OMIT 1 3 1 OMIT 7 1 4 OMIT 6 3 5 HTAB BOND $H L.S. 4 BOND FMAP 2 PLAN 10 WGHT 0.058000 1.794700 EXTI 0.001023 FVAR 0.37093 PD1 7 0.208734 0.164766 0.437633 11.00000 0.01828 0.01226 = 0.01796 -0.00121 0.00686 0.00130 P1 6 0.309910 0.097132 0.474559 11.00000 0.01708 0.01299 = 0.01789 -0.00064 0.00815 0.00128 F1 5 -0.168411 0.150833 0.032419 11.00000 0.06304 0.11823 = 0.10672 -0.07260 -0.05276 0.05595 F2 5 -0.124154 0.084351 0.078666 11.00000 0.09980 0.09539 = 0.05091 0.01224 -0.01520 -0.06708 F3 5 -0.049197 0.114551 -0.077697 11.00000 0.06364 0.11220 = 0.02661 -0.02104 0.01175 -0.02136 O1 4 0.043162 0.140772 0.274913 11.00000 0.02607 0.02047 = 0.02018 -0.00287 0.00858 0.00140 O2 4 0.171413 0.139965 0.116499 11.00000 0.02927 0.03093 = 0.02913 0.00266 0.01458 -0.00085 N1 3 0.128701 0.230844 0.415449 11.00000 0.02287 0.01664 = 0.02214 -0.00035 0.00957 0.00167 C1 1 0.195814 0.256169 0.515008 11.00000 0.02958 0.01236 = 0.02981 -0.00237 0.00831 0.00260 AFIX 43 H1 2 0.168637 0.286375 0.521442 11.00000 0.02492 AFIX 0 C2 1 0.312608 0.237833 0.616161 11.00000 0.02346 0.01801 = 0.02365 -0.00183 0.00893 -0.00098 C3 1 0.347791 0.193048 0.595712 11.00000 0.02123 0.02007 = 0.02215 0.00081 0.01152 0.00123 C4 1 0.467198 0.176902 0.689496 11.00000 0.02512 0.01772 = 0.02722 -0.00329 -0.00147 0.00433 AFIX 43 H4 2 0.498370 0.147466 0.677850 11.00000 0.02464 AFIX 0 C5 1 0.541503 0.202843 0.799406 11.00000 0.02351 0.03135 = 0.03070 -0.00265 -0.00287 -0.00224 AFIX 43 H5 2 0.622493 0.190887 0.860756 11.00000 0.02723 AFIX 0 C6 1 0.499341 0.245653 0.820623 11.00000 0.03294 0.03000 = 0.03068 -0.01262 -0.00078 -0.00647 AFIX 43 H6 2 0.548104 0.262564 0.898525 11.00000 0.02802 AFIX 0 C7 1 0.385552 0.263611 0.727391 11.00000 0.03192 0.02060 = 0.03765 -0.00772 0.00939 -0.00092 AFIX 43 H7 2 0.357086 0.293380 0.738953 11.00000 0.02501 AFIX 0 C8 1 0.063355 0.135528 0.155535 11.00000 0.02608 0.00940 = 0.02580 0.00108 0.00783 0.00127 C9 1 -0.068542 0.122058 0.046210 11.00000 0.03454 0.02453 = 0.02379 -0.00129 0.00758 0.00440 C10 1 0.021818 0.251093 0.308392 11.00000 0.02234 0.01829 = 0.02208 -0.00091 0.00910 0.00704 C11 1 -0.105381 0.230112 0.261314 11.00000 0.02615 0.02047 = 0.02786 -0.00146 0.00826 0.00001 AFIX 43 H11 2 -0.122038 0.201901 0.298087 11.00000 0.01048 AFIX 0 C12 1 -0.207676 0.250439 0.160726 11.00000 0.02599 0.03143 = 0.03288 -0.00083 0.00136 0.00353 AFIX 43 H12 2 -0.295010 0.236020 0.128190 11.00000 0.04251 AFIX 0 C13 1 -0.184963 0.291864 0.105938 11.00000 0.03091 0.03529 = 0.03106 0.00197 0.00269 0.00955 AFIX 43 H13 2 -0.256376 0.305911 0.037456 11.00000 0.05503 AFIX 0 C14 1 -0.056863 0.312135 0.152924 11.00000 0.04215 0.02571 = 0.03376 0.00858 0.01306 0.00477 AFIX 43 H14 2 -0.039653 0.340224 0.115740 11.00000 0.05844 AFIX 0 C15 1 0.046027 0.291999 0.253109 11.00000 0.02765 0.02175 = 0.03214 0.00321 0.01034 0.00300 AFIX 43 H15 2 0.133922 0.306167 0.284500 11.00000 0.02324 AFIX 0 C20 1 0.210239 0.053654 0.364839 11.00000 0.02085 0.01541 = 0.01938 0.00322 0.00905 0.00239 C21 1 0.256757 0.030237 0.264353 11.00000 0.02721 0.02057 = 0.02965 -0.00673 0.01724 -0.00555 AFIX 43 H21 2 0.345258 0.036804 0.248191 11.00000 0.03761 AFIX 0 C22 1 0.174150 -0.002766 0.187427 11.00000 0.04169 0.03025 = 0.03243 -0.01179 0.01910 -0.00938 AFIX 43 H22 2 0.206565 -0.018779 0.118792 11.00000 0.06017 AFIX 0 C23 1 0.044630 -0.012627 0.209718 11.00000 0.03779 0.02495 = 0.03380 -0.00546 0.00906 -0.01169 AFIX 43 H23 2 -0.011559 -0.035208 0.156292 11.00000 0.03492 AFIX 0 C24 1 -0.002321 0.010453 0.309691 11.00000 0.02265 0.02874 = 0.03697 -0.00113 0.01163 -0.00654 AFIX 43 H24 2 -0.090935 0.003763 0.325375 11.00000 0.02586 AFIX 0 C25 1 0.079277 0.043197 0.386763 11.00000 0.02149 0.02526 = 0.02607 -0.00301 0.01056 -0.00091 AFIX 43 H25 2 0.046480 0.058919 0.455701 11.00000 0.02451 AFIX 0 C30 1 0.481055 0.097060 0.437591 11.00000 0.01751 0.01119 = 0.02738 -0.00429 0.01189 -0.00136 C31 1 0.601889 0.081330 0.529164 11.00000 0.02399 0.01837 = 0.02576 0.00193 0.00893 0.00123 AFIX 43 H31 2 0.597178 0.068208 0.615198 11.00000 0.02568 AFIX 0 C32 1 0.729399 0.084854 0.494514 11.00000 0.01914 0.02396 = 0.03740 0.00029 0.00698 0.00189 AFIX 43 H32 2 0.811180 0.073799 0.556872 11.00000 0.04855 AFIX 0 C33 1 0.738335 0.104313 0.370046 11.00000 0.02501 0.02385 = 0.04642 -0.00192 0.01936 -0.00064 AFIX 43 H33 2 0.825815 0.106936 0.347528 11.00000 0.05882 AFIX 0 C34 1 0.618945 0.119840 0.279151 11.00000 0.03128 0.02447 = 0.03271 0.00508 0.01730 0.00027 AFIX 43 H34 2 0.624575 0.133096 0.193580 11.00000 0.04258 AFIX 0 C35 1 0.489806 0.116281 0.311583 11.00000 0.02504 0.01679 = 0.03183 0.00350 0.01299 0.00336 AFIX 43 H35 2 0.408170 0.126915 0.248032 11.00000 0.03029 AFIX 0 C40 1 0.327387 0.072032 0.645267 11.00000 0.01707 0.01843 = 0.01776 0.00194 0.00710 -0.00018 C41 1 0.282945 0.094556 0.749820 11.00000 0.02564 0.01884 = 0.02568 -0.00449 0.00924 0.00016 AFIX 43 H41 2 0.245908 0.123871 0.732946 11.00000 0.02091 AFIX 0 C42 1 0.292185 0.074727 0.877499 11.00000 0.02977 0.04081 = 0.02152 -0.00416 0.01511 -0.00110 AFIX 43 H42 2 0.262683 0.090411 0.948560 11.00000 0.02634 AFIX 0 C43 1 0.344765 0.031802 0.901320 11.00000 0.02668 0.04630 = 0.02069 0.01161 0.00647 -0.00103 AFIX 43 H43 2 0.352116 0.018163 0.989411 11.00000 0.02054 AFIX 0 C44 1 0.386552 0.008695 0.798121 11.00000 0.02614 0.02336 = 0.02841 0.00795 0.00744 0.00139 AFIX 43 H44 2 0.422014 -0.020805 0.815132 11.00000 0.02320 AFIX 0 C45 1 0.376813 0.028518 0.669478 11.00000 0.02257 0.02136 = 0.02223 0.00095 0.00916 0.00245 AFIX 43 H45 2 0.403912 0.012368 0.597876 11.00000 0.02098 HKLF 4 REM SHELXL INS file, from DIRDIF output for S92 REM R1 = 0.0429 for 4675 Fo > 4sig(Fo) and 0.0493 for all 5317 data REM 396 parameters refined using 0 restraints END WGHT 0.0529 2.5354 REM Highest difference peak 1.074, deepest hole -1.297, 1-sigma level 0.102 Q1 1 -0.1609 0.1155 0.0820 11.00000 0.05 1.07 Q2 1 -0.1032 0.1645 -0.0210 11.00000 0.05 0.97 Q3 1 0.3040 0.1628 0.4395 11.00000 0.05 0.81 Q4 1 0.3221 0.1882 0.5135 11.00000 0.05 0.77 Q5 1 0.2625 0.1658 0.5601 11.00000 0.05 0.66 Q6 1 0.2151 0.1960 0.4582 11.00000 0.05 0.64 Q7 1 0.1153 0.1641 0.4384 11.00000 0.05 0.63 Q8 1 0.0975 0.1883 0.3598 11.00000 0.05 0.62 Q9 1 0.2060 0.1335 0.4223 11.00000 0.05 0.62 Q10 1 -0.1972 0.1502 0.0433 11.00000 0.05 0.60