TITL 06skc0072p21 in P2(1) CELL 0.71073 11.6414 6.2915 22.2485 90.000 96.148 90.000 ZERR 4.00 0.0017 0.0008 0.0032 0.000 0.007 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O S UNIT 56 104 8 12 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EADP C22A C22B EADP C21A C21B HTAB N25 O1A HTAB N34 O1A HTAB N45 O31C EQIV_$1 x-1, y, z HTAB N4 O31A_$1 EQIV_$2 x-1, y+1, z HTAB N4 O31B_$2 EQIV_$3 -x, y-1/2, -z HTAB N25 O1C_$3 HTAB N25 S1_$3 EQIV_$4 x, y-1, z HTAB N25 O1C_$4 HTAB N34 O1B_$4 HTAB N45 O31A_$4 EQIV_$5 -x+1, y-1/2, -z+1 HTAB N45 O31C_$5 DFIX 1.51 0.02 C22A C21A C22B C21B FMAP 2 PLAN 5 SIZE 0.02 0.11 0.23 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.079400 EXTI 0.027001 FVAR 0.66501 0.49398 MOLE 1 C1 1 -0.046036 0.644163 0.186768 11.00000 0.04260 0.02531 = 0.01402 -0.00574 -0.00343 0.00797 C2 1 -0.114544 0.496751 0.211223 11.00000 0.04717 0.01910 = 0.02443 -0.00755 0.00309 -0.01637 AFIX 43 H2 2 -0.113826 0.353844 0.197478 11.00000 -1.20000 AFIX 0 C3 1 -0.183412 0.549686 0.254586 11.00000 0.02741 0.02590 = 0.04289 0.00471 0.00442 -0.00390 AFIX 43 H3 2 -0.231323 0.444533 0.269727 11.00000 -1.20000 AFIX 0 C4 1 -0.184532 0.757641 0.277208 11.00000 0.03192 0.03999 = 0.02964 -0.00153 -0.00127 -0.00869 C5 1 -0.111810 0.908274 0.254890 11.00000 0.05729 0.02352 = 0.03184 -0.00637 -0.00433 -0.00634 AFIX 43 H5 2 -0.108085 1.048115 0.271090 11.00000 -1.20000 AFIX 0 C6 1 -0.043510 0.853169 0.208126 11.00000 0.02836 0.03617 = 0.02234 0.00003 0.00078 -0.00365 AFIX 43 H6 2 0.003317 0.956945 0.191551 11.00000 -1.20000 AFIX 0 N4 3 -0.254366 0.811800 0.319806 11.00000 0.05414 0.02542 = 0.04276 -0.00321 0.02426 0.00069 AFIX 93 H4A 2 -0.254133 0.942858 0.333637 11.00000 -1.20000 H4B 2 -0.299901 0.715873 0.333609 11.00000 -1.20000 AFIX 0 O1A 4 0.034668 0.351506 0.122517 11.00000 0.04939 0.02111 = 0.03471 -0.00436 0.00813 0.00058 O1B 4 0.155787 0.659374 0.146639 11.00000 0.02938 0.03743 = 0.04075 -0.01521 0.00308 -0.00971 O1C 4 -0.012742 0.681214 0.073699 11.00000 0.04323 0.03817 = 0.03173 0.00311 0.01401 0.00013 S1 5 0.039911 0.580640 0.129373 11.00000 0.03680 0.02771 = 0.02882 -0.00140 0.00873 0.00151 MOLE 2 PART 1 C21A 1 -0.387085 0.043287 0.170841 21.00000 0.03130 0.04971 = 0.01857 -0.01778 0.00321 -0.01954 AFIX 137 H21A 2 -0.468558 0.033923 0.177968 21.00000 -1.50000 H21B 2 -0.345117 0.129924 0.202575 21.00000 -1.50000 H21C 2 -0.353567 -0.099684 0.171461 21.00000 -1.50000 AFIX 0 C22A 1 -0.377854 0.144607 0.109954 21.00000 0.03396 0.06421 = 0.03453 0.01046 0.00560 0.01126 C28A 1 -0.475632 0.030760 0.072293 21.00000 0.07522 0.07460 = 0.01989 -0.00272 0.02215 -0.01151 AFIX 137 H28A 2 -0.549783 0.076731 0.084964 21.00000 -1.50000 H28B 2 -0.467095 -0.123053 0.078120 21.00000 -1.50000 H28C 2 -0.473112 0.065140 0.029492 21.00000 -1.50000 AFIX 0 C29A 1 -0.405690 0.374831 0.112642 21.00000 0.01978 0.05105 = 0.03643 -0.00832 -0.01427 -0.00078 AFIX 137 H29A 2 -0.487070 0.392262 0.119198 21.00000 -1.50000 H29B 2 -0.391679 0.442852 0.074477 21.00000 -1.50000 H29C 2 -0.356670 0.441121 0.146023 21.00000 -1.50000 AFIX 0 PART 2 C21B 1 -0.371317 0.100989 0.174441 -21.00000 0.03130 0.04971 = 0.01857 -0.01778 0.00321 -0.01954 AFIX 137 H21D 2 -0.353770 -0.023463 0.200291 -21.00000 -1.50000 H21E 2 -0.445999 0.160593 0.182365 -21.00000 -1.50000 H21F 2 -0.310804 0.208270 0.183202 -21.00000 -1.50000 AFIX 0 C22B 1 -0.376522 0.035617 0.108910 -21.00000 0.03396 0.06421 = 0.03453 0.01046 0.00560 0.01126 C28B 1 -0.467892 0.162797 0.070606 -21.00000 0.03367 0.04414 = 0.03650 0.02730 0.00232 0.00094 AFIX 137 H28D 2 -0.441723 0.310058 0.067518 -21.00000 -1.50000 H28E 2 -0.540197 0.160223 0.089462 -21.00000 -1.50000 H28F 2 -0.480750 0.100226 0.030106 -21.00000 -1.50000 AFIX 0 C29B 1 -0.405138 -0.203997 0.101326 -21.00000 0.06323 0.02897 = 0.07187 0.01343 0.04007 -0.00143 AFIX 137 H29D 2 -0.350231 -0.287019 0.128343 -21.00000 -1.50000 H29E 2 -0.399508 -0.246435 0.059362 -21.00000 -1.50000 H29F 2 -0.483779 -0.230111 0.111478 -21.00000 -1.50000 AFIX 0 PART 0 C23 1 -0.254789 0.087845 0.093596 11.00000 0.02798 0.04260 = 0.03169 -0.00037 0.00137 0.00038 AFIX 23 H23A 2 -0.199402 0.173797 0.120342 11.00000 -1.20000 H23B 2 -0.240644 -0.062639 0.105111 11.00000 -1.20000 AFIX 0 C24 1 -0.221159 0.113627 0.028698 11.00000 0.03369 0.03715 = 0.03582 0.00802 0.00304 0.00039 C26 1 -0.265602 -0.060275 -0.015164 11.00000 0.05100 0.04022 = 0.04124 -0.00804 0.01171 -0.01019 AFIX 137 H26A 2 -0.350029 -0.052181 -0.022308 11.00000 -1.50000 H26B 2 -0.242919 -0.199381 0.002032 11.00000 -1.50000 H26C 2 -0.232519 -0.041420 -0.053504 11.00000 -1.50000 AFIX 0 C27 1 -0.243928 0.330487 0.002732 11.00000 0.03931 0.02791 = 0.06706 0.00848 0.00724 0.00619 AFIX 137 H27A 2 -0.205623 0.345354 -0.034179 11.00000 -1.50000 H27B 2 -0.213752 0.437700 0.032255 11.00000 -1.50000 H27C 2 -0.327341 0.350636 -0.006910 11.00000 -1.50000 AFIX 0 N25 3 -0.090002 0.090809 0.036034 11.00000 0.03922 0.02343 = 0.02958 -0.00066 0.00325 -0.00308 AFIX 137 H25A 2 -0.062622 0.111642 -0.000318 11.00000 -1.50000 H25B 2 -0.070495 -0.041917 0.049825 11.00000 -1.50000 H25C 2 -0.058616 0.189086 0.062972 11.00000 -1.50000 AFIX 0 MOLE 3 C31 1 0.484206 0.246031 0.320864 11.00000 0.03363 0.03095 = 0.03267 0.00299 0.01715 0.00718 C32 1 0.447376 0.408474 0.278731 11.00000 0.04663 0.02774 = 0.02020 -0.00293 0.01537 -0.00441 AFIX 43 H32 2 0.475049 0.550024 0.283993 11.00000 -1.20000 AFIX 0 C33 1 0.370946 0.353719 0.230533 11.00000 0.05064 0.02741 = 0.03252 0.00150 0.01520 0.01281 AFIX 43 H33 2 0.344731 0.460880 0.202250 11.00000 -1.20000 AFIX 0 C34 1 0.330134 0.150253 0.221054 11.00000 0.04124 0.03706 = 0.01981 0.00246 0.00354 0.00371 C35 1 0.367422 -0.003459 0.262954 11.00000 0.03933 0.02983 = 0.03983 -0.01728 0.00830 -0.00326 AFIX 43 H35 2 0.339069 -0.144577 0.257730 11.00000 -1.20000 AFIX 0 C36 1 0.443820 0.043754 0.311412 11.00000 0.04846 0.01648 = 0.04175 0.00600 0.01998 0.00493 AFIX 43 H36 2 0.469607 -0.065310 0.339164 11.00000 -1.20000 AFIX 0 N34 3 0.255229 0.103447 0.170941 11.00000 0.05570 0.03978 = 0.03516 -0.00094 -0.00144 0.00448 AFIX 93 H34A 2 0.233131 0.203943 0.144709 11.00000 -1.20000 H34B 2 0.229276 -0.027074 0.165027 11.00000 -1.20000 AFIX 0 O31A 4 0.579595 0.544235 0.389709 11.00000 0.05617 0.02647 = 0.03046 -0.00384 -0.00111 -0.00007 O31B 4 0.696433 0.236900 0.370378 11.00000 0.04315 0.04126 = 0.04614 -0.00965 0.00898 0.00639 O31C 4 0.546263 0.207739 0.435236 11.00000 0.04768 0.03846 = 0.02455 0.00619 0.01039 0.00833 S31 5 0.584575 0.314026 0.382544 11.00000 0.04411 0.02647 = 0.03428 -0.00082 0.00993 0.00302 MOLE 4 C41 1 0.827298 0.129098 0.666579 11.00000 0.06170 0.03727 = 0.06153 -0.00676 -0.01469 -0.00259 AFIX 137 H41A 2 0.891516 0.151624 0.698169 11.00000 -1.50000 H41B 2 0.759207 0.080573 0.685060 11.00000 -1.50000 H41C 2 0.809350 0.262825 0.645007 11.00000 -1.50000 AFIX 0 C42 1 0.861562 -0.040074 0.621828 11.00000 0.04070 0.03547 = 0.03528 0.00157 0.01110 -0.00370 C43 1 0.752813 -0.061197 0.574541 11.00000 0.03938 0.02641 = 0.04580 0.00476 0.01081 0.01157 AFIX 23 H43A 2 0.687859 -0.101112 0.597561 11.00000 -1.20000 H43B 2 0.735629 0.083483 0.558537 11.00000 -1.20000 AFIX 0 C44 1 0.746324 -0.205823 0.520970 11.00000 0.04188 0.03711 = 0.03831 -0.00154 -0.00524 0.02228 C46 1 0.968652 0.032661 0.594218 11.00000 0.04343 0.09708 = 0.04683 -0.02120 0.00639 -0.02747 AFIX 137 H46A 2 0.946531 0.134702 0.561751 11.00000 -1.50000 H46B 2 1.006285 -0.090322 0.577687 11.00000 -1.50000 H46C 2 1.022267 0.100552 0.625395 11.00000 -1.50000 AFIX 0 C47 1 0.885077 -0.246283 0.659111 11.00000 0.05681 0.04967 = 0.06366 -0.00373 -0.01872 0.01356 AFIX 137 H47A 2 0.811455 -0.311619 0.666469 11.00000 -1.50000 H47B 2 0.929453 -0.212072 0.697842 11.00000 -1.50000 H47C 2 0.929208 -0.345670 0.636619 11.00000 -1.50000 AFIX 0 C48 1 0.827943 -0.149764 0.473227 11.00000 0.04470 0.14483 = 0.03098 -0.01848 0.01409 0.02201 AFIX 137 H48A 2 0.826016 0.003941 0.466050 11.00000 -1.50000 H48B 2 0.802883 -0.224381 0.435422 11.00000 -1.50000 H48C 2 0.906868 -0.193180 0.487828 11.00000 -1.50000 AFIX 0 C49 1 0.757679 -0.443902 0.536437 11.00000 0.12452 0.02454 = 0.08023 -0.01434 -0.03524 0.02923 AFIX 137 H49A 2 0.838540 -0.477145 0.550038 11.00000 -1.50000 H49B 2 0.732199 -0.528304 0.500443 11.00000 -1.50000 H49C 2 0.709528 -0.477819 0.568678 11.00000 -1.50000 AFIX 0 N45 3 0.626415 -0.182005 0.489216 11.00000 0.04459 0.01800 = 0.03569 -0.00167 0.01407 -0.00682 AFIX 137 H45A 2 0.573787 -0.214670 0.515216 11.00000 -1.50000 H45B 2 0.617321 -0.271403 0.456903 11.00000 -1.50000 H45C 2 0.615534 -0.045523 0.476305 11.00000 -1.50000 HKLF 4 REM 06skc0072p21 in P2(1) REM R1 = 0.1006 for 2674 Fo > 4sig(Fo) and 0.2587 for all 6849 data REM 402 parameters refined using 3 restraints END WGHT 0.0793 0.0000 REM Highest difference peak 0.445, deepest hole -0.443, 1-sigma level 0.104 Q1 1 0.0452 1.0786 0.1346 11.00000 0.05 0.44 Q2 1 -0.0952 1.0935 0.2582 11.00000 0.05 0.43 Q3 1 -0.1884 0.5081 -0.0682 11.00000 0.05 0.42 Q4 1 -0.3984 -0.2728 0.1804 11.00000 0.05 0.41 Q5 1 0.6620 0.0952 0.3978 11.00000 0.05 0.40