TITL SHELXL INS file, from DIRDIF output for S92 CELL 0.71073 12.95240 17.68530 9.36500 90.0000 110.7870 90.0000 ZERR 4 0.0006 0.0008 0.0004 0.0000 0.003 0.0000 LATT 1 SYMM -X, .5+Y, .5-Z SFAC C H N O FE UNIT 92 84 12 12 4 L.S. 4 BOND FMAP 2 PLAN 10 WGHT 0.043100 EXTI 0.002554 FVAR 0.12385 FE1 5 0.223208 0.014146 0.016513 11.00000 0.03332 0.03220 = 0.02712 0.00088 0.00821 0.00025 O1 4 0.727437 0.302964 0.908455 11.00000 0.03125 0.04551 = 0.02619 -0.00611 0.01191 -0.00338 O2 4 0.255029 0.029066 0.434463 11.00000 0.02696 0.03621 = 0.03441 -0.00226 0.01311 -0.00282 O3 4 0.605960 0.060516 0.310235 11.00000 0.04174 0.04046 = 0.03699 -0.00243 0.01689 -0.00172 H1O 2 0.641594 0.027152 0.368868 11.00000 0.10169 H2O 2 0.633175 0.098933 0.359127 11.00000 0.06646 N1 3 0.686498 0.235865 0.688731 11.00000 0.02929 0.03570 = 0.02143 -0.00362 0.01292 -0.00272 AFIX 43 H1 2 0.711774 0.223419 0.616231 11.00000 0.03079 AFIX 0 N2 3 0.542554 0.158509 0.560466 11.00000 0.02381 0.03002 = 0.02035 0.00110 0.00632 0.00230 N3 3 0.412475 0.076154 0.412589 11.00000 0.02702 0.03432 = 0.02333 -0.00477 0.01123 -0.00269 AFIX 43 H3 2 0.458013 0.071246 0.362301 11.00000 0.05165 AFIX 0 C1 1 0.869435 0.289259 0.806356 11.00000 0.02375 0.03122 = 0.02430 0.00756 0.00661 -0.00241 C2 1 0.924878 0.352755 0.883574 11.00000 0.03735 0.03827 = 0.02803 -0.00082 0.00910 -0.00605 AFIX 43 H2A 2 0.889760 0.385931 0.931935 11.00000 0.03907 AFIX 0 C3 1 1.031704 0.367643 0.889943 11.00000 0.03827 0.04292 = 0.03204 -0.00262 0.00692 -0.01290 AFIX 43 H3 2 1.070172 0.410616 0.943904 11.00000 0.04505 AFIX 0 C4 1 1.081483 0.320261 0.818291 11.00000 0.02726 0.05592 = 0.03453 0.00427 0.00989 -0.00493 AFIX 43 H4 2 1.154070 0.331144 0.821384 11.00000 0.03292 AFIX 0 C5 1 1.027385 0.256803 0.741541 11.00000 0.03208 0.04475 = 0.03522 -0.00214 0.01043 0.00270 AFIX 43 H5 2 1.063052 0.223781 0.693667 11.00000 0.02174 AFIX 0 C6 1 0.921777 0.241763 0.734888 11.00000 0.03251 0.03077 = 0.02969 0.00403 0.00943 -0.00163 AFIX 43 H6 2 0.884112 0.198533 0.680993 11.00000 0.02765 AFIX 0 C7 1 0.755776 0.276192 0.805989 11.00000 0.03056 0.02623 = 0.02546 0.00367 0.00996 -0.00042 C8 1 0.578125 0.211084 0.667882 11.00000 0.02369 0.02720 = 0.02430 0.00419 0.00859 -0.00018 C9 1 0.515807 0.239802 0.749796 11.00000 0.03008 0.03536 = 0.02775 -0.00381 0.00970 -0.00212 AFIX 43 H9 2 0.543315 0.278107 0.824882 11.00000 0.02977 AFIX 0 C10 1 0.412010 0.209428 0.715579 11.00000 0.03165 0.04012 = 0.02903 -0.00275 0.01514 0.00131 AFIX 43 H10 2 0.366435 0.227354 0.768518 11.00000 0.03294 AFIX 0 C11 1 0.372173 0.153787 0.606831 11.00000 0.02313 0.03455 = 0.03438 -0.00078 0.01327 -0.00154 AFIX 43 H11 2 0.300914 0.132426 0.585020 11.00000 0.04003 AFIX 0 C12 1 0.441072 0.130380 0.530571 11.00000 0.02887 0.02602 = 0.02330 0.00323 0.00458 0.00177 C13 1 0.321501 0.030384 0.368014 11.00000 0.02379 0.02811 = 0.02675 0.00539 0.00442 0.00413 C14 1 0.306995 -0.018335 0.234881 11.00000 0.02919 0.02633 = 0.02962 0.00202 0.00937 0.00240 C15 1 0.373836 -0.028049 0.143428 11.00000 0.03133 0.03410 = 0.03414 -0.00191 0.01086 0.00213 AFIX 43 H15 2 0.442864 -0.004436 0.158993 11.00000 0.04321 AFIX 0 C16 1 0.318093 -0.079425 0.025225 11.00000 0.04553 0.03697 = 0.03313 -0.00831 0.01255 0.00729 AFIX 43 H16 2 0.344332 -0.096744 -0.051726 11.00000 0.03210 AFIX 0 C17 1 0.218235 -0.100624 0.039774 11.00000 0.04731 0.03059 = 0.03471 -0.00544 0.00521 -0.00405 AFIX 43 H17 2 0.164950 -0.133902 -0.026306 11.00000 0.04187 AFIX 0 C18 1 0.210175 -0.063954 0.169974 11.00000 0.03185 0.02814 = 0.03344 0.00360 0.00706 -0.00113 AFIX 43 H18 2 0.151253 -0.068756 0.207411 11.00000 0.03784 AFIX 0 C19 1 0.195284 0.127711 0.014398 11.00000 0.05074 0.03347 = 0.03304 0.00400 0.01140 -0.00028 AFIX 43 H19 2 0.221764 0.160750 0.099681 11.00000 0.04452 AFIX 0 C20 1 0.249989 0.109538 -0.085373 11.00000 0.05368 0.04782 = 0.05700 0.02145 0.02003 -0.00279 AFIX 43 H20 2 0.320124 0.128320 -0.079375 11.00000 0.05661 AFIX 0 C21 1 0.184348 0.058918 -0.196124 11.00000 0.05450 0.06198 = 0.03573 0.01212 0.02073 0.01965 AFIX 43 H21 2 0.202286 0.037589 -0.277486 11.00000 0.05626 AFIX 0 C22 1 0.087569 0.045465 -0.165187 11.00000 0.04400 0.04875 = 0.02810 0.00145 0.00017 0.00866 AFIX 43 H22 2 0.028466 0.013371 -0.222070 11.00000 0.06623 AFIX 0 C23 1 0.093301 0.088289 -0.033650 11.00000 0.03853 0.04079 = 0.03539 0.00642 0.01141 0.00481 AFIX 43 H23 2 0.039092 0.090085 0.012991 11.00000 0.04046 HKLF 4 REM SHELXL INS file, from DIRDIF output for S92 REM R1 = 0.0474 for 2459 Fo > 4sig(Fo) and 0.0995 for all 3901 data REM 299 parameters refined using 1 restraints END WGHT 0.0413 0.0000 REM Highest difference peak 0.427, deepest hole -0.343, 1-sigma level 0.072 Q1 1 1.0504 0.2089 0.8587 11.00000 0.05 0.43 Q2 1 0.2414 -0.0587 0.0333 11.00000 0.05 0.27 Q3 1 0.3391 0.0119 -0.0468 11.00000 0.05 0.26 Q4 1 0.3359 0.0504 0.0435 11.00000 0.05 0.25 Q5 1 1.0422 0.3638 0.8079 11.00000 0.05 0.25 Q6 1 0.3663 0.0546 0.3856 11.00000 0.05 0.25 Q7 1 0.2545 0.0010 -0.3017 11.00000 0.05 0.25 Q8 1 0.8001 0.3040 0.9889 11.00000 0.05 0.24 Q9 1 0.3204 -0.0029 0.1685 11.00000 0.05 0.24 Q10 1 0.2608 -0.1520 -0.0795 11.00000 0.05 0.24