TITL P2(1)/c SHELXL INS file, from DIRDIF output for S92 CELL 0.71073 11.02400 12.53010 21.16300 90.0000 96.5600 90.0000 ZERR 4 0.0006 0.0008 0.0014 0.0000 0.0020 0.0000 LATT 1 SYMM -X , 1/2+Y , 1/2-Z SFAC C H N O CL CU UNIT 112 104 16 40 8 4 ACTA TEMP -123 SIZE .5 .15 .02 REM green block OMIT 0 50 OMIT -1 1 2 OMIT 2 2 10 OMIT 0 10 3 OMIT 4 1 2 OMIT -1 9 1 OMIT 0 1 8 OMIT 0 6 8 OMIT -1 5 3 OMIT 3 0 2 OMIT 3 6 2 HTAB BOND $H L.S. 6 BOND FMAP 2 PLAN 10 WGHT 0.000012 9.345201 FVAR 0.30866 CU1 6 0.675881 0.650768 0.342874 11.00000 0.02218 0.03324 = 0.03274 0.00231 0.00255 -0.00212 O10 4 0.703732 0.716329 0.452537 11.00000 0.03518 0.04219 = 0.03187 0.00004 0.00444 -0.00712 O11 4 0.750350 0.585865 0.256487 11.00000 0.01846 0.04791 = 0.03692 -0.00331 0.00029 0.00538 N1 3 0.584464 0.527431 0.372594 11.00000 0.02653 0.02480 = 0.04013 0.00341 0.00485 -0.00094 N2 3 0.830579 0.562873 0.381267 11.00000 0.02021 0.03679 = 0.03953 0.00565 -0.00084 0.00385 N4 3 0.544716 0.682710 0.268981 11.00000 0.02257 0.02886 = 0.02892 0.00706 0.00257 0.00275 N3 3 0.754633 0.793735 0.337232 11.00000 0.02625 0.03088 = 0.03223 -0.00226 0.00732 -0.00128 C1 1 0.653471 0.449742 0.402231 11.00000 0.03430 0.03507 = 0.03258 0.00096 0.00374 -0.00219 C2 1 0.602272 0.367333 0.433592 11.00000 0.04664 0.03496 = 0.03859 0.00626 0.00885 0.00336 AFIX 43 H2 2 0.652616 0.313921 0.454925 11.00000 0.02718 AFIX 0 C3 1 0.476878 0.363577 0.433538 11.00000 0.04742 0.04604 = 0.05334 0.00705 0.01892 -0.01474 AFIX 43 H3 2 0.439794 0.308408 0.455411 11.00000 0.03617 AFIX 0 C4 1 0.406451 0.441872 0.400949 11.00000 0.02745 0.05403 = 0.05442 0.00482 0.00659 -0.01476 AFIX 43 H4 2 0.319900 0.438859 0.398196 11.00000 0.05859 AFIX 0 C5 1 0.462309 0.523154 0.372905 11.00000 0.01672 0.05038 = 0.04600 0.00281 0.00387 -0.00418 AFIX 43 H5 2 0.413570 0.578788 0.352862 11.00000 0.02819 AFIX 0 C6 1 0.786930 0.453295 0.396117 11.00000 0.02382 0.04437 = 0.04319 0.00705 0.00298 0.00172 AFIX 23 H6A 2 0.804876 0.403714 0.361967 11.00000 0.05112 H6B 2 0.832638 0.428320 0.436390 11.00000 0.02218 AFIX 0 C7 1 0.886975 0.616198 0.439318 11.00000 0.02911 0.05070 = 0.04432 0.01234 -0.00750 0.00126 AFIX 23 H7A 2 0.926864 0.683046 0.427701 11.00000 0.06053 H7B 2 0.950431 0.569273 0.461481 11.00000 0.03914 AFIX 0 C8 1 0.793063 0.641225 0.482865 11.00000 0.04708 0.05470 = 0.03174 0.00974 -0.00604 -0.00449 AFIX 23 H8A 2 0.751366 0.574726 0.493518 11.00000 0.06751 H8B 2 0.833264 0.672398 0.522872 11.00000 0.02363 AFIX 0 C9 1 0.752357 0.818337 0.450028 11.00000 0.02235 0.04810 = 0.03369 -0.00485 -0.00242 -0.00004 C10 1 0.778961 0.857176 0.390663 11.00000 0.01305 0.04591 = 0.03250 -0.00657 0.00167 0.00008 C11 1 0.831589 0.959911 0.387173 11.00000 0.02554 0.03759 = 0.04338 -0.01095 0.00867 -0.00321 C12 1 0.855206 1.018509 0.443682 11.00000 0.02362 0.04326 = 0.05636 -0.01368 0.00338 -0.00606 AFIX 43 H12 2 0.892793 1.086597 0.442516 11.00000 0.01003 AFIX 0 C13 1 0.825793 0.980512 0.499916 11.00000 0.02623 0.06465 = 0.03857 -0.01921 -0.00256 0.00050 AFIX 43 H13 2 0.840751 1.022888 0.537216 11.00000 0.03718 AFIX 0 C14 1 0.773461 0.879115 0.503363 11.00000 0.02676 0.05865 = 0.03256 -0.00629 -0.00095 -0.00096 AFIX 43 H14 2 0.752772 0.852887 0.542866 11.00000 0.03655 AFIX 0 C15 1 0.855657 0.995363 0.327166 11.00000 0.02761 0.04105 = 0.06095 -0.00940 0.01860 -0.01154 AFIX 43 H15 2 0.891013 1.063747 0.322868 11.00000 0.03780 AFIX 0 C16 1 0.828708 0.932386 0.274620 11.00000 0.04888 0.03422 = 0.04339 -0.00090 0.01917 -0.00826 AFIX 43 H16 2 0.843728 0.956826 0.233737 11.00000 0.01807 AFIX 0 C17 1 0.779434 0.832978 0.282177 11.00000 0.03076 0.04675 = 0.03051 -0.00602 0.00732 -0.00702 AFIX 43 H17 2 0.762088 0.789680 0.245406 11.00000 0.03534 AFIX 0 C18 1 0.916799 0.558132 0.331698 11.00000 0.01637 0.04833 = 0.05290 0.00988 0.00517 0.00502 AFIX 23 H18A 2 0.985012 0.509456 0.346324 11.00000 0.04297 H18B 2 0.951526 0.630049 0.326532 11.00000 0.04102 AFIX 0 C19 1 0.856334 0.520032 0.268072 11.00000 0.01969 0.04170 = 0.05027 0.00622 0.01048 0.00689 AFIX 23 H19A 2 0.910958 0.529795 0.234501 11.00000 0.03314 H19B 2 0.833562 0.443761 0.269916 11.00000 0.03171 AFIX 0 C20 1 0.660779 0.567441 0.207438 11.00000 0.02388 0.03075 = 0.03336 0.00276 0.00753 -0.00002 C21 1 0.552400 0.625847 0.214345 11.00000 0.02178 0.02662 = 0.03266 0.00491 0.00208 -0.00171 C22 1 0.456337 0.622533 0.164321 11.00000 0.02654 0.03612 = 0.03678 0.00298 0.00147 -0.00900 C23 1 0.468872 0.558112 0.110964 11.00000 0.03526 0.05771 = 0.03886 -0.00321 -0.00204 -0.01241 AFIX 43 H23 2 0.404701 0.555468 0.076982 11.00000 0.04980 AFIX 0 C24 1 0.571862 0.499591 0.107516 11.00000 0.03932 0.05375 = 0.03613 -0.00788 0.00660 -0.01479 AFIX 43 H24 2 0.577914 0.455336 0.071563 11.00000 0.05513 AFIX 0 C25 1 0.669653 0.503695 0.156508 11.00000 0.03072 0.02760 = 0.04522 -0.00211 0.01561 0.00003 AFIX 43 H25 2 0.741019 0.462209 0.153844 11.00000 0.01479 AFIX 0 C26 1 0.351064 0.684136 0.172783 11.00000 0.02886 0.04295 = 0.04364 0.00869 -0.00568 -0.00289 AFIX 43 H26 2 0.284245 0.685754 0.140197 11.00000 0.05230 AFIX 0 C27 1 0.345433 0.740013 0.226482 11.00000 0.02465 0.04343 = 0.05633 0.00940 0.00524 0.00559 AFIX 43 H27 2 0.274776 0.780867 0.231920 11.00000 0.03886 AFIX 0 C28 1 0.444697 0.737891 0.274793 11.00000 0.03241 0.03222 = 0.03593 0.00089 0.00126 0.00436 AFIX 43 H28 2 0.439385 0.777409 0.312688 11.00000 0.03307 AFIX 0 CL1 5 1.041262 0.259058 0.353490 11.00000 0.02836 0.03879 = 0.04225 -0.00237 0.00299 -0.00347 O1 4 0.964369 0.273218 0.295482 11.00000 0.06381 0.05477 = 0.07153 0.00536 -0.03230 -0.01105 O2 4 0.973166 0.256976 0.406238 11.00000 0.06369 0.06191 = 0.08839 0.00584 0.04797 0.00658 O3 4 1.124154 0.345047 0.361298 11.00000 0.08480 0.09489 = 0.04746 0.00900 -0.00914 -0.06575 O4 4 1.104002 0.161328 0.351329 11.00000 0.07037 0.07339 = 0.05426 -0.01626 -0.00667 0.04070 CL2 5 0.206493 0.717549 0.405013 11.00000 0.03358 0.06894 = 0.06095 0.01909 0.00968 -0.00357 O5 4 0.326000 0.760255 0.421262 11.00000 0.04990 0.08777 = 0.09830 0.02240 -0.00798 -0.02712 O6 4 0.116260 0.794001 0.391647 11.00000 0.07421 0.05978 = 0.18585 -0.01470 -0.02986 0.01526 O7 4 0.179206 0.638189 0.447214 11.00000 0.05396 0.16872 = 0.12037 0.08284 -0.01098 -0.03471 O8 4 0.209054 0.658830 0.345040 11.00000 0.06516 0.16578 = 0.11352 -0.04512 0.00937 0.01765 HKLF 4 REM P2(1)/c SHELXL INS file, from DIRDIF output for S92 REM R1 = 0.0626 for 2930 Fo > 4sig(Fo) and 0.0978 for all 4137 data REM 432 parameters refined using 0 restraints END WGHT 0.0764 4.4785 REM Highest difference peak 1.237, deepest hole -0.635, 1-sigma level 0.090 Q1 1 0.1663 0.7486 0.4726 11.00000 0.05 1.24 Q2 1 0.1952 0.6169 0.3937 11.00000 0.05 0.97 Q3 1 0.6782 0.6535 0.3955 11.00000 0.05 0.45 Q4 1 0.6549 0.6537 0.2963 11.00000 0.05 0.44 Q5 1 0.2824 0.8020 0.4663 11.00000 0.05 0.43 Q6 1 0.6240 0.5886 0.3529 11.00000 0.05 0.41 Q7 1 0.9728 0.8422 0.4720 11.00000 0.05 0.40 Q8 1 0.7545 0.7024 0.3307 11.00000 0.05 0.35 Q9 1 0.4420 0.7780 0.3533 11.00000 0.05 0.34 Q10 1 0.9240 0.2709 0.3678 11.00000 0.05 0.34