TITL 06skc0071p-1 in P-1 CELL 0.71073 9.3001 11.9247 15.4496 76.199 74.813 89.758 ZERR 4.00 0.0024 0.0031 0.0044 0.019 0.013 0.017 LATT 1 SFAC C H N O S UNIT 56 104 8 12 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB N1 O2C HTAB N1 O32C HTAB N21 O2A HTAB N21 O32A HTAB N31 O32B EQIV_$1 -x, -y, -z+1 HTAB N1 O2A_$1 HTAB N21 O2C_$1 EQIV_$2 x, y+1, z HTAB N31 O2A_$2 EQIV_$3 x+1, y, z HTAB N41 O32C_$3 EQIV_$4 x+1, y+1, z HTAB N41 O2B_$4 EQIV_$5 -x+1, -y+1, -z+1 HTAB N41 O32B_$5 HTAB N41 S32_$5 FMAP 2 PLAN 10 SIZE 0.03 0.13 0.19 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 16.816700 FVAR 0.52398 MOLE 1 C1 1 -0.213876 0.063373 0.695651 11.00000 0.04310 0.05114 = 0.06191 -0.01465 -0.03501 0.01367 C2 1 -0.245815 -0.056140 0.716304 11.00000 0.04401 0.02953 = 0.05490 -0.00271 -0.02352 -0.00425 C3 1 -0.311585 -0.119380 0.804865 11.00000 0.04451 0.03632 = 0.06515 -0.01853 -0.03695 0.00255 AFIX 43 H3 2 -0.326786 -0.201080 0.817819 11.00000 -1.20000 AFIX 0 C4 1 -0.356070 -0.061621 0.876024 11.00000 0.03956 0.04655 = 0.04978 0.00846 -0.02381 -0.01630 AFIX 43 H4 2 -0.406298 -0.103440 0.937041 11.00000 -1.20000 AFIX 0 C5 1 -0.326440 0.055335 0.856699 11.00000 0.03590 0.05318 = 0.05325 -0.00551 -0.02510 0.00685 AFIX 43 H5 2 -0.354059 0.093582 0.905438 11.00000 -1.20000 AFIX 0 C6 1 -0.258845 0.118062 0.770032 11.00000 0.04049 0.04228 = 0.07367 -0.02813 -0.02651 0.00848 AFIX 43 H6 2 -0.241275 0.199347 0.758775 11.00000 -1.20000 AFIX 0 N1 3 -0.141449 0.128530 0.607756 11.00000 0.06213 0.02878 = 0.06185 -0.01937 -0.02624 0.00217 AFIX 93 H1A 2 -0.113202 0.094846 0.561690 11.00000 -1.20000 H1B 2 -0.123736 0.203559 0.598047 11.00000 -1.20000 AFIX 0 O2A 4 -0.019229 -0.129339 0.607719 11.00000 0.04405 0.04657 = 0.06273 -0.02104 -0.01813 0.00477 O2B 4 -0.251074 -0.248815 0.668574 11.00000 0.04769 0.04846 = 0.07842 -0.02735 -0.02353 -0.00208 O2C 4 -0.231880 -0.070092 0.548517 11.00000 0.04827 0.04832 = 0.05915 -0.01561 -0.02856 0.00566 S2 5 -0.182472 -0.132315 0.628357 11.00000 0.03942 0.04071 = 0.05335 -0.01837 -0.01823 0.00341 MOLE 2 C22 1 0.307692 0.004970 0.667918 11.00000 0.03227 0.05243 = 0.04977 -0.01226 -0.02786 -0.00111 C23 1 0.299925 0.014186 0.765994 11.00000 0.03346 0.03790 = 0.06588 -0.01987 -0.03204 0.00549 AFIX 23 H23A 2 0.270537 0.093429 0.768704 11.00000 -1.20000 H23B 2 0.403673 0.010429 0.771408 11.00000 -1.20000 AFIX 0 C24 1 0.202824 -0.067168 0.854997 11.00000 0.03671 0.04129 = 0.04605 -0.00473 -0.02112 0.00120 C25 1 0.259675 -0.189370 0.876029 11.00000 0.04740 0.06138 = 0.04765 0.00283 -0.01599 -0.00844 AFIX 137 H25A 2 0.366745 -0.183659 0.871110 11.00000 -1.50000 H25B 2 0.242585 -0.230690 0.831523 11.00000 -1.50000 H25C 2 0.205916 -0.231614 0.938852 11.00000 -1.50000 AFIX 0 C26 1 0.431000 0.092391 0.599458 11.00000 0.05400 0.05546 = 0.04971 -0.01831 -0.02686 -0.00417 AFIX 137 H26A 2 0.428502 0.094970 0.535994 11.00000 -1.50000 H26B 2 0.528541 0.068575 0.607648 11.00000 -1.50000 H26C 2 0.414466 0.169291 0.611144 11.00000 -1.50000 AFIX 0 C27 1 0.332599 -0.116272 0.649218 11.00000 0.02841 0.04240 = 0.08004 -0.02183 -0.02341 0.00999 AFIX 137 H27A 2 0.244427 -0.168206 0.684191 11.00000 -1.50000 H27B 2 0.420146 -0.147013 0.668644 11.00000 -1.50000 H27C 2 0.349017 -0.110473 0.582959 11.00000 -1.50000 AFIX 0 C28 1 0.202071 -0.010502 0.933551 11.00000 0.05822 0.08677 = 0.05136 -0.02603 -0.01991 -0.00408 AFIX 137 H28A 2 0.304831 0.002064 0.936034 11.00000 -1.50000 H28B 2 0.144606 -0.061033 0.992313 11.00000 -1.50000 H28C 2 0.156291 0.063949 0.922890 11.00000 -1.50000 AFIX 0 C29 1 0.039314 -0.078495 0.851713 11.00000 0.04333 0.05477 = 0.05525 -0.00989 -0.01227 -0.00712 AFIX 137 H29A 2 -0.024275 -0.111905 0.914227 11.00000 -1.50000 H29B 2 0.031553 -0.128926 0.811276 11.00000 -1.50000 H29C 2 0.006765 -0.001850 0.827551 11.00000 -1.50000 AFIX 0 N21 3 0.166924 0.042106 0.642681 11.00000 0.03313 0.03847 = 0.05253 -0.00650 -0.01488 0.00036 AFIX 137 H21A 2 0.096104 -0.017609 0.666305 11.00000 -1.50000 H21B 2 0.185223 0.063191 0.579990 11.00000 -1.50000 H21C 2 0.133897 0.103305 0.666412 11.00000 -1.50000 AFIX 0 MOLE 3 C31 1 0.034710 0.564642 0.710964 11.00000 0.03712 0.03202 = 0.05340 -0.00398 -0.02295 0.00621 C32 1 0.036542 0.444790 0.740772 11.00000 0.03148 0.04736 = 0.04882 -0.01379 -0.01464 0.00370 C33 1 -0.006382 0.386087 0.834257 11.00000 0.02554 0.04502 = 0.07126 -0.02381 -0.01320 0.00268 AFIX 43 H33 2 -0.002737 0.304366 0.851610 11.00000 -1.20000 AFIX 0 C34 1 -0.054284 0.446744 0.901782 11.00000 0.04757 0.04381 = 0.05132 -0.00445 -0.01536 0.00665 AFIX 43 H34 2 -0.084331 0.408166 0.965614 11.00000 -1.20000 AFIX 0 C35 1 -0.056627 0.567904 0.871960 11.00000 0.03081 0.04296 = 0.05528 -0.02058 -0.00096 -0.00405 AFIX 43 H35 2 -0.089659 0.610993 0.917116 11.00000 -1.20000 AFIX 0 C36 1 -0.013608 0.625428 0.781374 11.00000 0.04310 0.03717 = 0.06340 -0.01504 -0.02070 0.00152 AFIX 43 H36 2 -0.015741 0.707303 0.764695 11.00000 -1.20000 AFIX 0 N31 3 0.071992 0.623695 0.619809 11.00000 0.05846 0.03708 = 0.05703 -0.02064 -0.02317 0.00237 AFIX 93 H31A 2 0.099016 0.585894 0.576250 11.00000 -1.20000 H31B 2 0.068944 0.699472 0.604747 11.00000 -1.20000 AFIX 0 O32A 4 0.094239 0.244031 0.706890 11.00000 0.06161 0.03636 = 0.05590 -0.01368 -0.02364 0.01165 O32B 4 0.223773 0.414511 0.590771 11.00000 0.05360 0.05448 = 0.05050 -0.01124 -0.02802 -0.00543 O32C 4 -0.038776 0.370176 0.613954 11.00000 0.04231 0.04920 = 0.05689 -0.01931 -0.02174 0.00452 S32 5 0.083525 0.360369 0.656708 11.00000 0.04189 0.04154 = 0.06122 -0.01852 -0.02418 0.00646 MOLE 4 C42 1 0.599279 0.491840 0.658749 11.00000 0.03902 0.03420 = 0.05994 -0.01555 -0.03030 0.00131 C43 1 0.610962 0.460656 0.759291 11.00000 0.04047 0.04618 = 0.05859 -0.01265 -0.02280 -0.00030 AFIX 23 H43A 2 0.654493 0.530552 0.769332 11.00000 -1.20000 H43B 2 0.685457 0.401370 0.762858 11.00000 -1.20000 AFIX 0 C44 1 0.470322 0.414770 0.845374 11.00000 0.04811 0.03380 = 0.07291 -0.01717 -0.02928 0.00946 C45 1 0.534337 0.374332 0.928722 11.00000 0.06499 0.06123 = 0.06192 -0.00971 -0.01920 -0.00972 AFIX 137 H45A 2 0.589693 0.439472 0.936296 11.00000 -1.50000 H45B 2 0.601674 0.312506 0.918520 11.00000 -1.50000 H45C 2 0.452586 0.345158 0.984655 11.00000 -1.50000 AFIX 0 C46 1 0.577950 0.390646 0.619793 11.00000 0.04187 0.04707 = 0.08570 -0.01345 -0.03318 0.00011 AFIX 137 H46A 2 0.603394 0.415904 0.552126 11.00000 -1.50000 H46B 2 0.473599 0.360320 0.643646 11.00000 -1.50000 H46C 2 0.642978 0.329874 0.638262 11.00000 -1.50000 AFIX 0 C47 1 0.489813 0.583286 0.639041 11.00000 0.04562 0.03863 = 0.07137 -0.01250 -0.02888 -0.00019 AFIX 137 H47A 2 0.505830 0.611214 0.572018 11.00000 -1.50000 H47B 2 0.505610 0.648044 0.665107 11.00000 -1.50000 H47C 2 0.387461 0.549526 0.667298 11.00000 -1.50000 AFIX 0 C48 1 0.378605 0.313700 0.836039 11.00000 0.04401 0.05961 = 0.06655 -0.01430 -0.01802 -0.00276 AFIX 137 H48A 2 0.304983 0.280877 0.895164 11.00000 -1.50000 H48B 2 0.445289 0.254014 0.819024 11.00000 -1.50000 H48C 2 0.326997 0.341693 0.787972 11.00000 -1.50000 AFIX 0 C49 1 0.369804 0.511769 0.861834 11.00000 0.05713 0.05980 = 0.07142 -0.01668 -0.01448 0.00885 AFIX 137 H49A 2 0.312674 0.528245 0.815670 11.00000 -1.50000 H49B 2 0.430623 0.581237 0.856559 11.00000 -1.50000 H49C 2 0.300922 0.488735 0.923950 11.00000 -1.50000 AFIX 0 N41 3 0.752724 0.548989 0.603934 11.00000 0.04420 0.04550 = 0.05913 -0.01119 -0.03504 0.00313 AFIX 137 H41A 2 0.823983 0.498748 0.613931 11.00000 -1.50000 H41B 2 0.768434 0.613689 0.622547 11.00000 -1.50000 H41C 2 0.757474 0.568690 0.542560 11.00000 -1.50000 HKLF 4 REM 06skc0071p-1 in P-1 REM R1 = 0.2106 for 2916 Fo > 4sig(Fo) and 0.3758 for all 7102 data REM 373 parameters refined using 0 restraints END WGHT 0.0000 16.8143 REM Highest difference peak 0.486, deepest hole -0.413, 1-sigma level 0.101 Q1 1 0.8259 0.5929 0.4711 11.00000 0.05 0.49 Q2 1 0.0092 0.3975 0.6810 11.00000 0.05 0.45 Q3 1 0.6448 0.5365 0.7918 11.00000 0.05 0.39 Q4 1 -0.2627 -0.1084 0.6526 11.00000 0.05 0.39 Q5 1 0.1610 0.1941 0.6988 11.00000 0.05 0.39 Q6 1 0.0260 -0.0378 0.5638 11.00000 0.05 0.38 Q7 1 0.2894 0.1077 0.7927 11.00000 0.05 0.37 Q8 1 -0.2392 -0.2156 0.6032 11.00000 0.05 0.37 Q9 1 -0.0050 0.7014 0.5855 11.00000 0.05 0.37 Q10 1 -0.0430 0.2229 0.8816 11.00000 0.05 0.37