TITL s92 in P-1 CELL 0.71073 6.2568 11.4708 12.9370 100.823 94.201 105.230 ZERR 1.00 0.0003 0.0005 0.0009 0.002 0.002 0.002 LATT 1 SFAC C H N S CL PD UNIT 34 32 4 4 2 1 MERG 2 OMIT 3 6 2 OMIT 1 -1 5 SHEL 7 0.84 EADP C8 C28 EADP S1 S6 C9 C29 EADP C10 C30 C11 C31 EADP C13 C33 EADP S2 S7 C14 C34 EADP C15 C35 C16 C36 EADP C1A C1B C2A C2B N1A N1B FMAP 2 PLAN 10 SIZE 0.02 0.03 0.20 BOND $H L.S. 15 TEMP -153.00 WGHT 0.043800 1.265500 EXTI 0.005986 FVAR 0.16369 0.68039 0.67922 0.69852 MOLE 1 PD1 6 -0.500000 0.000000 0.500000 10.50000 0.01332 0.01231 = 0.02037 0.00291 0.00150 0.00371 CL1 5 -0.244944 -0.027502 0.386820 11.00000 0.02197 0.01972 = 0.03157 0.00540 0.01123 0.00762 N1 3 -0.405739 0.185856 0.504456 11.00000 0.01101 0.01821 = 0.01643 0.00596 0.00076 0.00614 C2 1 -0.501126 0.229090 0.428008 11.00000 0.01174 0.01608 = 0.02087 0.00445 0.00501 0.00392 C3 1 -0.435291 0.354520 0.426498 11.00000 0.01666 0.01891 = 0.02363 0.00702 0.00069 0.00893 AFIX 43 H3 2 -0.499066 0.383703 0.371141 11.00000 -1.20000 AFIX 0 C5 1 -0.184825 0.391162 0.584123 11.00000 0.01373 0.01517 = 0.02357 0.00249 -0.00066 0.00211 AFIX 43 H5 2 -0.077509 0.446443 0.639577 11.00000 -1.20000 AFIX 0 C7 1 -0.679758 0.137035 0.346064 11.00000 0.01896 0.01727 = 0.02543 0.00274 -0.00122 0.00728 AFIX 23 H7A 2 -0.613441 0.076362 0.305346 11.00000 -1.20000 H7B 2 -0.797206 0.091365 0.382639 11.00000 -1.20000 AFIX 0 C4 1 -0.277525 0.436346 0.505364 11.00000 0.01943 0.01731 = 0.02449 0.00554 0.00537 0.00419 AFIX 43 H4 2 -0.233317 0.522220 0.505584 11.00000 -1.20000 AFIX 0 C6 1 -0.247988 0.265365 0.582449 11.00000 0.01118 0.01918 = 0.02085 -0.00012 0.00350 0.00320 C12 1 -0.147109 0.210424 0.664312 11.00000 0.01711 0.01615 = 0.02446 0.00353 -0.00096 0.00124 AFIX 23 H12A 2 -0.265566 0.172097 0.704269 11.00000 -1.20000 H12B 2 -0.086884 0.144436 0.627757 11.00000 -1.20000 AFIX 0 PART 1 C8 1 -0.784117 0.196335 0.270894 21.00000 0.00636 0.01238 = 0.02603 0.00373 -0.00126 -0.00426 C9 1 -0.763073 0.215534 0.163901 21.00000 0.02263 0.02600 = 0.03433 0.00808 -0.00240 0.00822 AFIX 43 H9 2 -0.661006 0.189405 0.120522 21.00000 -1.20000 AFIX 0 C10 1 -0.919402 0.280156 0.132231 21.00000 0.03663 0.02788 = 0.03528 0.01429 -0.00976 0.00460 AFIX 43 H10 2 -0.929405 0.305720 0.066758 21.00000 -1.20000 AFIX 0 C11 1 -1.048450 0.298573 0.209497 21.00000 0.03663 0.02788 = 0.03528 0.01429 -0.00976 0.00460 AFIX 43 H11 2 -1.161269 0.338941 0.201478 21.00000 -1.20000 AFIX 0 S1 4 -1.006670 0.252297 0.310023 21.00000 0.02263 0.02600 = 0.03433 0.00808 -0.00240 0.00822 PART 2 SAME C8 > S1 C28 1 -0.828477 0.190844 0.279614 -21.00000 0.00636 0.01238 = 0.02603 0.00373 -0.00126 -0.00426 C29 1 -1.005675 0.250356 0.281056 -21.00000 0.02263 0.02600 = 0.03433 0.00808 -0.00240 0.00822 AFIX 43 H29 2 -1.094059 0.257802 0.337276 -21.00000 -1.20000 AFIX 0 C30 1 -1.032081 0.299040 0.181899 -21.00000 0.03663 0.02788 = 0.03528 0.01429 -0.00976 0.00460 AFIX 43 H30 2 -1.136837 0.341371 0.164525 -21.00000 -1.20000 AFIX 0 C31 1 -0.876143 0.270189 0.122591 -21.00000 0.03663 0.02788 = 0.03528 0.01429 -0.00976 0.00460 AFIX 43 H31 2 -0.868820 0.289561 0.054459 -21.00000 -1.20000 AFIX 0 S6 4 -0.721186 0.210365 0.161879 -21.00000 0.02263 0.02600 = 0.03433 0.00808 -0.00240 0.00822 PART 3 C13 1 0.035944 0.304758 0.740601 31.00000 0.01853 0.01885 = 0.02659 0.00586 -0.00375 0.00567 C14 1 0.045383 0.371682 0.843118 31.00000 0.02297 0.02877 = 0.03900 0.00586 -0.00140 0.00616 AFIX 43 H14 2 -0.082478 0.359551 0.879523 31.00000 -1.20000 AFIX 0 C15 1 0.236135 0.452402 0.888586 31.00000 0.03426 0.02297 = 0.03626 -0.00111 -0.01847 0.00268 AFIX 43 H15 2 0.256089 0.504704 0.956929 31.00000 -1.20000 AFIX 0 C16 1 0.400206 0.451568 0.825824 31.00000 0.03426 0.02297 = 0.03626 -0.00111 -0.01847 0.00268 AFIX 43 H16 2 0.549955 0.502021 0.845531 31.00000 -1.20000 AFIX 0 S2 4 0.303818 0.347112 0.704927 31.00000 0.02297 0.02877 = 0.03900 0.00586 -0.00140 0.00616 PART 4 SAME C13 > S2 C33 1 0.051205 0.297667 0.739886 -31.00000 0.01853 0.01885 = 0.02659 0.00586 -0.00375 0.00567 C34 1 0.275941 0.344229 0.728807 -31.00000 0.02297 0.02877 = 0.03900 0.00586 -0.00140 0.00616 AFIX 43 H34 2 0.337710 0.308556 0.670128 -31.00000 -1.20000 AFIX 0 C35 1 0.398910 0.437586 0.800656 -31.00000 0.03426 0.02297 = 0.03626 -0.00111 -0.01847 0.00268 AFIX 43 H35 2 0.548641 0.480503 0.795693 -31.00000 -1.20000 AFIX 0 C36 1 0.287496 0.466347 0.883651 -31.00000 0.03426 0.02297 = 0.03626 -0.00111 -0.01847 0.00268 AFIX 43 H36 2 0.354900 0.524175 0.947852 -31.00000 -1.20000 AFIX 0 S7 4 -0.003528 0.381311 0.856854 -31.00000 0.02297 0.02877 = 0.03900 0.00586 -0.00140 0.00616 MOLE 2 PART 5 C1A 1 -0.221166 -0.060629 0.112754 41.00000 0.05879 0.04976 = 0.02942 0.00712 -0.01035 -0.01645 AFIX 137 H1A1 2 -0.177514 -0.137444 0.106480 41.00000 -1.50000 H1A2 2 -0.156808 -0.006386 0.182124 41.00000 -1.50000 H1A3 2 -0.165964 -0.018821 0.056471 41.00000 -1.50000 AFIX 0 C2A 1 -0.469599 -0.089908 0.102381 41.00000 0.05879 0.04976 = 0.02942 0.00712 -0.01035 -0.01645 N1A 3 -0.631984 -0.107531 0.088341 41.00000 0.05879 0.04976 = 0.02942 0.00712 -0.01035 -0.01645 PART 6 C1B 1 -0.149472 -0.107238 0.116625 -41.00000 0.05879 0.04976 = 0.02942 0.00712 -0.01035 -0.01645 AFIX 137 H1B1 2 -0.114884 -0.119832 0.188117 -41.00000 -1.50000 H1B2 2 -0.099209 -0.018762 0.116770 -41.00000 -1.50000 H1B3 2 -0.072713 -0.152081 0.066865 -41.00000 -1.50000 AFIX 0 C2B 1 -0.418522 -0.158908 0.080206 -41.00000 0.05879 0.04976 = 0.02942 0.00712 -0.01035 -0.01645 N1B 3 -0.584682 -0.217486 0.059270 -41.00000 0.05879 0.04976 = 0.02942 0.00712 -0.01035 -0.01645 PART 0 HKLF 4 REM s92 in P-1 REM R1 = 0.0489 for 2490 Fo > 4sig(Fo) and 0.0677 for all 3047 data REM 214 parameters refined using 20 restraints END WGHT 0.0453 1.9712 REM Highest difference peak 1.165, deepest hole -0.679, 1-sigma level 0.113 Q1 1 -0.0981 -0.1078 0.1136 11.00000 0.05 1.17 Q2 1 -0.5647 -0.1143 0.0562 11.00000 0.05 0.79 Q3 1 -0.3274 -0.0170 0.1043 11.00000 0.05 0.76 Q4 1 -0.6895 -0.0943 0.1247 11.00000 0.05 0.76 Q5 1 -0.4322 0.0742 0.6914 11.00000 0.05 0.60 Q6 1 -0.4280 0.1990 0.3274 11.00000 0.05 0.60 Q7 1 -0.6154 -0.1622 0.1183 11.00000 0.05 0.49 Q8 1 -0.1125 0.3777 0.8710 11.00000 0.05 0.46 Q9 1 -0.3120 0.4568 0.3623 11.00000 0.05 0.42 Q10 1 -0.0587 0.0516 0.6202 11.00000 0.05 0.40