TITL s92 in P2(1)/n CELL 0.71073 11.1956 10.5272 18.8213 90.000 102.666 90.000 ZERR 4.00 0.0003 0.0003 0.0006 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O BR CL UNIT 108 84 12 2 2 MERG 2 OMIT 1 0 3 OMIT -5 2 4 OMIT 3 1 4 OMIT -4 1 2 OMIT 0 2 3 OMIT 3 2 0 OMIT -1 1 6 EADP BR1 CL1 DFIX 1.74 0.03 C1 CL1 DFIX 1.89 0.03 C1 BR1 FMAP 2 ACTA PLAN 10 SIZE 0.04 0.18 0.32 BOND $H L.S. 12 TEMP -153.00 WGHT 0.021000 2.999900 EXTI 0.008428 FVAR 0.21644 C1 1 -0.018632 0.133524 0.650791 11.00000 0.04194 0.03846 = 0.04113 -0.00114 0.00164 0.00039 C2 1 0.043138 0.246520 0.657471 11.00000 0.04417 0.02780 = 0.03413 -0.00475 -0.00307 0.00703 AFIX 43 H2 2 0.017896 0.314803 0.683750 11.00000 -1.20000 AFIX 0 C3 1 0.145258 0.260993 0.624836 11.00000 0.04031 0.02472 = 0.03313 -0.00009 -0.00144 0.00444 C4 1 0.211413 0.375789 0.630585 11.00000 0.04861 0.02309 = 0.03547 -0.00743 -0.00059 0.00617 AFIX 43 H4 2 0.190570 0.442939 0.659342 11.00000 -1.20000 AFIX 0 C5 1 0.305121 0.392225 0.595480 11.00000 0.04289 0.02465 = 0.03724 -0.00558 0.00310 0.00280 AFIX 43 H5 2 0.349905 0.469570 0.600501 11.00000 -1.20000 AFIX 0 C6 1 0.334709 0.293256 0.551723 11.00000 0.03731 0.02575 = 0.02980 -0.00006 -0.00397 0.00774 C7 1 0.276595 0.176638 0.546343 11.00000 0.03867 0.02430 = 0.03082 0.00176 -0.00318 0.00783 C8 1 0.179763 0.158351 0.583705 11.00000 0.04435 0.02498 = 0.03123 -0.00141 -0.00535 0.00876 C9 1 0.113577 0.042560 0.580645 11.00000 0.04574 0.02660 = 0.04118 -0.00086 0.00339 0.00537 AFIX 43 H9 2 0.137772 -0.028036 0.555669 11.00000 -1.20000 AFIX 0 C10 1 0.016602 0.030479 0.612575 11.00000 0.05299 0.03053 = 0.04864 -0.00640 0.00054 -0.00344 AFIX 43 H10 2 -0.027274 -0.047335 0.609099 11.00000 -1.20000 AFIX 0 C11 1 0.323356 0.079273 0.504456 11.00000 0.04095 0.01920 = 0.03929 -0.00301 -0.00256 0.00684 AFIX 43 H11 2 0.302577 -0.007346 0.509166 11.00000 -1.20000 AFIX 0 C12 1 0.394618 0.111509 0.459956 11.00000 0.03842 0.02567 = 0.03459 -0.00372 -0.00207 0.00867 AFIX 43 H12 2 0.427595 0.047426 0.434312 11.00000 -1.20000 AFIX 0 C13 1 0.423982 0.248735 0.449544 11.00000 0.03615 0.02597 = 0.03285 -0.00844 -0.00389 0.00598 C14 1 0.324769 0.312736 0.391868 11.00000 0.03292 0.02522 = 0.03366 -0.00114 0.00076 0.00451 C15 1 0.239202 0.244060 0.342845 11.00000 0.03833 0.01942 = 0.04244 -0.00555 0.00180 0.00069 AFIX 43 H15 2 0.243140 0.153925 0.344252 11.00000 -1.20000 AFIX 0 C16 1 0.147112 0.302618 0.291290 11.00000 0.03794 0.02861 = 0.03936 -0.00088 -0.00529 -0.00392 AFIX 43 H16 2 0.089559 0.253324 0.257863 11.00000 -1.20000 AFIX 0 C17 1 0.141236 0.433901 0.289791 11.00000 0.03151 0.02995 = 0.03938 0.00008 -0.00238 0.00495 C18 1 0.228441 0.505553 0.337790 11.00000 0.03791 0.02322 = 0.04699 -0.00138 -0.00453 0.00269 AFIX 43 H18 2 0.225370 0.595694 0.335792 11.00000 -1.20000 AFIX 0 C19 1 0.319101 0.445449 0.388137 11.00000 0.03215 0.02434 = 0.04318 -0.00604 -0.00529 0.00104 AFIX 43 H19 2 0.378236 0.494686 0.420578 11.00000 -1.20000 AFIX 0 C20 1 -0.042658 0.432531 0.197254 11.00000 0.04571 0.04051 = 0.05659 0.00448 -0.02041 -0.00120 AFIX 137 H20A 2 -0.008369 0.381923 0.162818 11.00000 -1.50000 H20B 2 -0.104117 0.491302 0.170307 11.00000 -1.50000 H20C 2 -0.081085 0.375979 0.227074 11.00000 -1.50000 AFIX 0 C21 1 0.550805 0.264472 0.434247 11.00000 0.03406 0.02023 = 0.03788 -0.00452 -0.00142 0.00580 C22 1 0.567571 0.263261 0.362995 11.00000 0.03713 0.03456 = 0.03657 -0.00959 -0.00447 0.00491 AFIX 43 H22 2 0.498450 0.254822 0.323711 11.00000 -1.20000 AFIX 0 C23 1 0.682804 0.274103 0.348500 11.00000 0.04006 0.03473 = 0.03556 -0.00747 -0.00077 0.00591 AFIX 43 H23 2 0.692532 0.271185 0.299637 11.00000 -1.20000 AFIX 0 C24 1 0.784777 0.289304 0.405356 11.00000 0.03475 0.02266 = 0.04262 -0.00408 -0.00098 0.00493 C25 1 0.770515 0.288980 0.476668 11.00000 0.03674 0.02578 = 0.03388 -0.00264 -0.00490 0.00587 AFIX 43 H25 2 0.839845 0.297128 0.515843 11.00000 -1.20000 AFIX 0 C26 1 0.654822 0.276730 0.490395 11.00000 0.04105 0.02391 = 0.03321 -0.00113 -0.00290 0.00492 AFIX 43 H26 2 0.645761 0.276640 0.539413 11.00000 -1.20000 AFIX 0 C27 1 0.998524 0.330375 0.442031 11.00000 0.03785 0.06141 = 0.05160 -0.01133 -0.00228 0.00500 AFIX 137 H27A 2 0.982546 0.404229 0.470258 11.00000 -1.50000 H27B 2 1.069758 0.347447 0.421142 11.00000 -1.50000 H27C 2 1.014919 0.255970 0.473980 11.00000 -1.50000 AFIX 0 O1 3 0.429937 0.316188 0.518778 11.00000 0.04000 0.02673 = 0.03295 -0.00600 0.00125 0.00299 O2 3 0.052887 0.503015 0.243228 11.00000 0.04223 0.03109 = 0.04849 -0.00005 -0.01673 0.00327 O3 3 0.894065 0.306289 0.384754 11.00000 0.03447 0.04257 = 0.03974 -0.00401 -0.00025 0.00472 PART 1 CL1 5 -0.149611 0.115716 0.682315 10.50000 0.03973 0.03063 = 0.03506 -0.00836 0.01941 -0.00855 PART 2 BR1 4 -0.158596 0.118538 0.691884 10.50000 0.03973 0.03063 = 0.03506 -0.00836 0.01941 -0.00855 HKLF 4 REM s92 in P2(1)/n REM R1 = 0.0582 for 3647 Fo > 4sig(Fo) and 0.0884 for all 4927 data REM 286 parameters refined using 2 restraints END WGHT 0.0179 3.1183 REM Highest difference peak 0.539, deepest hole -0.481, 1-sigma level 0.066 Q1 1 -0.1022 0.0723 0.7136 11.00000 0.05 0.54 Q2 1 0.4057 0.1850 0.4657 11.00000 0.05 0.33 Q3 1 0.1456 0.3706 0.3092 11.00000 0.05 0.32 Q4 1 0.1960 0.4065 0.2720 11.00000 0.05 0.30 Q5 1 0.5749 0.3834 0.5274 11.00000 0.05 0.29 Q6 1 0.6733 0.3645 0.4870 11.00000 0.05 0.26 Q7 1 -0.1575 0.0157 0.7517 11.00000 0.05 0.26 Q8 1 -0.2289 0.0963 0.6204 11.00000 0.05 0.26 Q9 1 -0.0582 0.1345 0.6792 11.00000 0.05 0.25 Q10 1 0.4398 0.2553 0.2495 11.00000 0.05 0.25