TITL s92 in P2(1)/n CELL 0.71073 12.3425 14.1318 12.6107 90.000 90.835 90.000 ZERR 4.00 0.0028 0.0032 0.0033 0.000 0.018 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O P CL UNIT 44 96 16 20 12 12 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 20 SIZE 0.35 0.40 0.50 BOND $H L.S. 6 TEMP -153.00 ACTA WGHT 0.068900 1.675500 EXTI 0.003501 FVAR 0.63103 MOLE 1 C1 1 0.898600 0.023294 1.146234 11.00000 0.08366 0.05025 = 0.06191 0.00428 -0.00682 0.00843 AFIX 23 H1A 2 0.900603 0.007351 1.069843 11.00000 -1.20000 H1B 2 0.855296 -0.025538 1.182665 11.00000 -1.20000 AFIX 0 C2 1 1.010215 0.025291 1.191235 11.00000 0.09359 0.06066 = 0.06413 0.00432 -0.01660 0.01596 AFIX 23 H2A 2 1.009878 0.055021 1.262314 11.00000 -1.20000 H2B 2 1.037997 -0.040101 1.198965 11.00000 -1.20000 AFIX 0 C3 1 1.185817 0.078745 1.162728 11.00000 0.09073 0.06188 = 0.09700 -0.02092 -0.03505 0.01747 AFIX 23 H3A 2 1.211838 0.013220 1.174176 11.00000 -1.20000 H3B 2 1.188879 0.112283 1.231630 11.00000 -1.20000 AFIX 0 C4 1 1.256519 0.127390 1.085910 11.00000 0.06876 0.11503 = 0.10612 -0.05285 -0.00628 0.00932 AFIX 23 H4A 2 1.333388 0.119104 1.107446 11.00000 -1.20000 H4B 2 1.246156 0.099145 1.014640 11.00000 -1.20000 AFIX 0 C5 1 1.290039 0.283080 1.010070 11.00000 0.06404 0.16785 = 0.07974 -0.00009 0.00859 -0.01834 AFIX 23 H5A 2 1.365345 0.259290 1.006558 11.00000 -1.20000 H5B 2 1.293054 0.348231 1.038817 11.00000 -1.20000 AFIX 0 C6 1 1.245276 0.286636 0.904408 11.00000 0.06847 0.15693 = 0.08647 0.00657 0.01133 -0.00706 AFIX 23 H6A 2 1.292105 0.325885 0.858944 11.00000 -1.20000 H6B 2 1.242303 0.222031 0.874146 11.00000 -1.20000 AFIX 0 C7 1 1.063185 0.264729 0.865020 11.00000 0.06796 0.14137 = 0.14987 -0.05634 0.01358 -0.02935 AFIX 23 H7A 2 1.073783 0.259519 0.787573 11.00000 -1.20000 H7B 2 1.075103 0.201199 0.896150 11.00000 -1.20000 AFIX 0 C8 1 0.963191 0.290251 0.881975 11.00000 0.06103 0.13826 = 0.21459 -0.08582 -0.00622 -0.01491 AFIX 23 H8A 2 0.954357 0.357125 0.860120 11.00000 -1.20000 H8B 2 0.949825 0.286781 0.959094 11.00000 -1.20000 AFIX 0 C9 1 0.598228 0.126398 0.784728 11.00000 0.05657 0.06111 = 0.05321 0.00294 -0.00414 -0.00520 AFIX 13 H9 2 0.597331 0.086636 0.850304 11.00000 -1.20000 AFIX 0 C10 1 0.506266 0.196689 0.790272 11.00000 0.05892 0.10307 = 0.14448 -0.03781 0.00166 0.00774 AFIX 33 H10A 2 0.516465 0.237183 0.852709 11.00000 -1.50000 H10B 2 0.437390 0.162634 0.795575 11.00000 -1.50000 H10C 2 0.505285 0.235847 0.726128 11.00000 -1.50000 AFIX 0 C11 1 0.585222 0.062185 0.690215 11.00000 0.06985 0.07774 = 0.08675 -0.01702 -0.01547 -0.00550 AFIX 33 H11A 2 0.644458 0.016012 0.689941 11.00000 -1.50000 H11B 2 0.586969 0.099870 0.625026 11.00000 -1.50000 H11C 2 0.515767 0.028853 0.694122 11.00000 -1.50000 AFIX 0 N1 3 0.725478 0.253371 1.127795 11.00000 0.09104 0.06319 = 0.04853 -0.00620 0.00413 0.01674 N2 3 0.778789 0.134849 0.967768 11.00000 0.07712 0.05059 = 0.04293 -0.00241 -0.00576 0.01472 N3 3 0.726173 0.314077 0.924548 11.00000 0.08111 0.05063 = 0.05298 -0.00028 -0.01194 0.00924 N4 3 0.703359 0.173678 0.779620 11.00000 0.05644 0.05892 = 0.03974 0.00624 -0.00187 -0.00383 O1 4 0.849425 0.115746 1.160380 11.00000 0.08405 0.06015 = 0.04480 -0.00160 -0.01174 0.01351 O2 4 1.077491 0.076971 1.123778 11.00000 0.07432 0.07239 = 0.06070 -0.00330 -0.01469 0.01115 O3 4 1.230997 0.224735 1.082186 11.00000 0.07738 0.10187 = 0.05718 -0.01173 0.00940 -0.00053 O4 4 1.139650 0.325685 0.906344 11.00000 0.06239 0.09100 = 0.13690 -0.00463 -0.01762 -0.01526 O5 4 0.881960 0.233977 0.827064 11.00000 0.05429 0.09084 = 0.06636 -0.00757 0.00053 -0.01158 P1 5 0.705930 0.333625 1.043846 11.00000 0.06093 0.05117 = 0.05800 -0.00910 -0.01056 0.01093 P2 5 0.755420 0.150887 1.087768 11.00000 0.06859 0.05206 = 0.04365 0.00051 -0.00057 0.00770 P3 5 0.769633 0.214568 0.879962 11.00000 0.05172 0.05291 = 0.04245 -0.00053 -0.00517 0.00294 CL1 6 0.555239 0.383260 1.060605 11.00000 0.06955 0.10912 = 0.12927 -0.03601 -0.01411 0.03451 CL2 6 0.788699 0.447708 1.091578 11.00000 0.10488 0.07058 = 0.09064 -0.01949 -0.02246 -0.01271 CL3 6 0.633630 0.061882 1.125476 11.00000 0.09192 0.09002 = 0.10714 0.00166 0.02400 -0.01639 H4N 2 0.713729 0.197041 0.734426 11.00000 0.03542 HKLF 4 REM s92 in P2(1)/n REM R1 = 0.0591 for 3746 Fo > 4sig(Fo) and 0.0822 for all 5047 data REM 240 parameters refined using 0 restraints END WGHT 0.0669 1.7071 REM Highest difference peak 0.612, deepest hole -0.298, 1-sigma level 0.074 Q1 1 1.2784 0.2101 0.9769 11.00000 0.05 0.61 Q2 1 0.9799 0.2336 0.9091 11.00000 0.05 0.54 Q3 1 0.9649 0.2868 0.8157 11.00000 0.05 0.44 Q4 1 0.9445 0.3095 0.9085 11.00000 0.05 0.36 Q5 1 0.5552 0.3805 0.9985 11.00000 0.05 0.34 Q6 1 1.0429 0.3161 0.8282 11.00000 0.05 0.33 Q7 1 0.5524 0.3202 1.0666 11.00000 0.05 0.31 Q8 1 1.2453 0.3239 0.9627 11.00000 0.05 0.26 Q9 1 1.0694 0.2463 0.8842 11.00000 0.05 0.26 Q10 1 0.7256 0.3197 0.9767 11.00000 0.05 0.25 Q11 1 0.5049 0.1839 0.8577 11.00000 0.05 0.25 Q12 1 1.0415 0.2208 0.9739 11.00000 0.05 0.25 Q13 1 0.4987 0.3474 1.0359 11.00000 0.05 0.25 Q14 1 0.5948 0.0961 1.1593 11.00000 0.05 0.24 Q15 1 0.7905 0.1800 0.9409 11.00000 0.05 0.24 Q16 1 0.7780 0.1490 1.0163 11.00000 0.05 0.24 Q17 1 0.4736 0.1804 0.7806 11.00000 0.05 0.24 Q18 1 0.9896 0.3362 0.7661 11.00000 0.05 0.24 Q19 1 0.5256 0.1965 0.7569 11.00000 0.05 0.24 Q20 1 1.0948 0.2085 0.8066 11.00000 0.05 0.23