TITL SHELXL INS file, from DIRDIF output for S92 CELL 0.71073 25.13990 4.57150 25.89490 90.0000 92.3760 90.0000 ZERR 4 0.00090 0.00010 0.0012 0.0000 0.0015 0.0000 LATT 7 SYMM -X , Y , 1/2-Z SFAC C H N O F I UNIT 100 56 16 4 32 16 L.S. 4 BOND FMAP 2 PLAN 20 ACTA TEMP -123 SIZE .02 .04 .35 REM prism C2/c OMIT 0 52 HTAB BOND $H OMIT 10 2 2 OMIT 4 0 2 OMIT 6 0 0 OMIT 11 1 4 OMIT -4 0 2 OMIT 5 1 1 OMIT 5 1 0 OMIT -2 2 1 OMIT 10 0 6 OMIT -5 1 1 OMIT 0 2 1 OMIT 9 1 1 OMIT 5 1 2 OMIT -5 1 4 OMIT 5 1 8 OMIT 1 1 6 BIND N1 I2 BIND O1 I1 EQIV $2 x, y-1, z HTAB N2 O1_$2 WGHT 0.002580 FVAR 0.04509 MOLE 1 I1 6 0.507293 0.688984 0.122845 11.00000 0.05715 0.03609 = 0.02454 0.00129 0.00292 0.00496 F1 5 0.584489 1.121488 0.064714 11.00000 0.04081 0.05230 = 0.02678 -0.00436 -0.00607 -0.00441 F2 5 0.423156 0.621682 0.027478 11.00000 0.04374 0.04136 = 0.04382 0.00142 0.00615 -0.01029 C1 1 0.503781 0.870162 0.048719 11.00000 0.04408 0.02665 = 0.01437 -0.00356 0.00845 0.00082 C2 1 0.461925 0.809674 0.014784 11.00000 0.04750 0.02194 = 0.02742 -0.00598 0.01077 -0.00070 C3 1 0.542255 1.058035 0.033347 11.00000 0.02720 0.02643 = 0.02277 -0.00797 -0.00560 0.00040 MOLE 2 I2 6 0.308918 0.639575 0.123705 11.00000 0.03110 0.02711 = 0.01865 0.00132 -0.00200 0.00245 F3 5 0.206400 0.361751 0.065258 11.00000 0.03808 0.03708 = 0.02940 0.01051 0.00392 -0.00920 F4 5 0.338619 1.057932 0.028232 11.00000 0.03446 0.03802 = 0.03006 0.00670 -0.00416 -0.00331 C11 1 0.274056 0.707054 0.049507 11.00000 0.01816 0.02996 = 0.01864 0.00119 -0.00215 0.00539 C12 1 0.228729 0.559063 0.033460 11.00000 0.03852 0.02180 = 0.02048 0.00545 0.01106 0.00021 C13 1 0.294638 0.902585 0.015121 11.00000 0.01652 0.02669 = 0.02133 -0.00478 -0.00165 -0.00159 MOLE 3 O1 4 0.500000 0.485745 0.250000 10.50000 0.04050 0.00789 = 0.05135 0.00000 -0.00030 0.00000 N1 3 0.340895 0.545822 0.230737 11.00000 0.02880 0.02636 = 0.02004 0.00391 0.00210 -0.00181 N2 3 0.456010 0.056874 0.235882 11.00000 0.01661 0.01204 = 0.03171 0.00288 -0.00603 -0.00170 AFIX 43 H2 2 0.455750 -0.134038 0.240216 11.00000 0.05414 AFIX 0 C4 1 0.375526 0.353231 0.251898 11.00000 0.02281 0.01770 = 0.01667 0.00010 0.00054 -0.00529 C5 1 0.377980 0.290719 0.304343 11.00000 0.03057 0.02706 = 0.02825 0.00707 0.00023 0.00422 AFIX 43 H5 2 0.402937 0.153243 0.318419 11.00000 0.00557 AFIX 0 C6 1 0.342618 0.436005 0.336004 11.00000 0.04038 0.04372 = 0.01643 0.00305 -0.00164 -0.00560 AFIX 43 H6 2 0.343209 0.397580 0.372077 11.00000 0.02557 AFIX 0 C7 1 0.307293 0.633219 0.314668 11.00000 0.02266 0.03770 = 0.03219 -0.00410 0.00633 -0.00320 AFIX 43 H7 2 0.282910 0.732613 0.335564 11.00000 0.04932 AFIX 0 C8 1 0.307683 0.684950 0.262625 11.00000 0.02810 0.02815 = 0.03121 0.00360 -0.00050 0.00642 AFIX 43 H8 2 0.283508 0.825175 0.248116 11.00000 0.04227 AFIX 0 C9 1 0.409146 0.197883 0.213843 11.00000 0.02883 0.02059 = 0.02359 -0.00243 -0.00122 -0.00362 AFIX 23 H9A 2 0.386909 0.048553 0.195589 11.00000 0.03209 H9B 2 0.420278 0.341279 0.187754 11.00000 0.04954 AFIX 0 C10 1 0.500000 0.207180 0.250000 10.50000 0.02725 0.01998 = 0.02082 0.00000 0.00425 0.00000 HKLF 4 REM SHELXL INS file, from DIRDIF output for S92 REM R1 = 0.0392 for 1987 Fo > 4sig(Fo) and 0.0745 for all 2888 data REM 198 parameters refined using 0 restraints END WGHT 0.0098 0.0000 REM Highest difference peak 0.924, deepest hole -0.786, 1-sigma level 0.164 Q1 1 0.2659 0.6409 0.1289 11.00000 0.05 0.92 Q2 1 0.5490 0.6767 0.1142 11.00000 0.05 0.86 Q3 1 0.3503 0.5633 0.1181 11.00000 0.05 0.84 Q4 1 0.5000 0.7009 0.2500 10.50000 0.05 0.80 Q5 1 0.5092 0.6669 0.1399 11.00000 0.05 0.73 Q6 1 0.3497 0.7204 0.1133 11.00000 0.05 0.71 Q7 1 0.3738 0.8683 0.1218 11.00000 0.05 0.68 Q8 1 0.4121 -0.1345 0.1185 11.00000 0.05 0.63 Q9 1 0.4307 0.1564 0.3060 11.00000 0.05 0.59 Q10 1 0.5006 1.0539 0.1265 11.00000 0.05 0.59 Q11 1 0.6094 1.1685 0.1214 11.00000 0.05 0.59 Q12 1 0.3129 0.6433 0.1387 11.00000 0.05 0.58 Q13 1 0.3423 0.8683 0.3091 11.00000 0.05 0.56 Q14 1 0.4609 0.7519 0.1281 11.00000 0.05 0.55 Q15 1 0.3452 0.8973 -0.0146 11.00000 0.05 0.55 Q16 1 0.3475 0.0642 0.2933 11.00000 0.05 0.54 Q17 1 0.3003 0.4576 0.4210 11.00000 0.05 0.54 Q18 1 0.3704 0.7568 0.3653 11.00000 0.05 0.54 Q19 1 0.3397 0.9411 0.0887 11.00000 0.05 0.53 Q20 1 0.4683 0.8152 0.1304 11.00000 0.05 0.53