TITL 02SRC306 in P2(1)/n CELL 0.71073 8.6272 16.6121 11.2470 90.000 107.452 90.000 ZERR 4.00 0.0002 0.0004 0.0003 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N F P UNIT 52 76 8 24 4 MERG 2 OMIT -3.00 55.00 OMIT -1 11 4 FMAP 2 PLAN 10 SIZE 0.22 0.30 0.34 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.058400 0.386000 EXTI 0.013768 FVAR 0.67405 0.76946 C1 1 -0.070104 -0.045511 1.348265 11.00000 0.02295 0.02083 = 0.01814 -0.00212 0.00335 -0.00008 C2 1 -0.209946 -0.028899 1.381155 11.00000 0.02310 0.02932 = 0.02226 -0.00382 0.00709 -0.00336 AFIX 43 H2 2 -0.268326 -0.069773 1.408529 11.00000 -1.20000 AFIX 0 C3 1 -0.258645 0.050598 1.371574 11.00000 0.02180 0.03483 = 0.02573 -0.00732 0.00521 0.00256 AFIX 43 H3 2 -0.353162 0.064992 1.393408 11.00000 -1.20000 AFIX 0 C4 1 -0.172703 0.110719 1.330564 11.00000 0.02834 0.02354 = 0.03144 -0.00302 0.00390 0.00591 AFIX 43 H4 2 -0.212001 0.164463 1.324028 11.00000 -1.20000 AFIX 0 C5 1 -0.033155 0.094464 1.299422 11.00000 0.02533 0.02070 = 0.02769 0.00068 0.00381 0.00047 AFIX 43 H5 2 0.025200 0.135429 1.272224 11.00000 -1.20000 AFIX 0 C6 1 0.017270 0.014566 1.310141 11.00000 0.01955 0.02268 = 0.01901 -0.00139 0.00324 0.00101 C7 1 -0.040232 -0.196717 1.373711 11.00000 0.04941 0.01989 = 0.03889 0.00282 0.01929 -0.00346 AFIX 137 H7A 2 -0.136698 -0.213507 1.306860 11.00000 -1.50000 H7B 2 -0.066276 -0.194484 1.452680 11.00000 -1.50000 H7C 2 0.047640 -0.235523 1.380787 11.00000 -1.50000 AFIX 0 C8 1 0.141141 -0.101336 1.309613 11.00000 0.02630 0.02473 = 0.02173 0.00017 0.00564 0.00442 AFIX 43 H8 2 0.217055 -0.140454 1.300423 11.00000 -1.20000 AFIX 0 C9 1 0.279556 0.016693 1.249820 11.00000 0.02059 0.02982 = 0.02619 -0.00002 0.00700 -0.00215 AFIX 23 H9A 2 0.376895 -0.018310 1.270980 11.00000 -1.20000 H9B 2 0.309593 0.067664 1.296696 11.00000 -1.20000 AFIX 0 C10 1 0.228303 0.034696 1.111239 11.00000 0.02216 0.02927 = 0.02321 -0.00028 0.00594 0.00075 AFIX 23 H10A 2 0.129119 0.068412 1.089009 11.00000 -1.20000 H10B 2 0.202571 -0.016274 1.063775 11.00000 -1.20000 AFIX 0 C11 1 0.363529 0.078585 1.076124 11.00000 0.02733 0.02280 = 0.02452 -0.00184 0.00861 -0.00217 AFIX 23 H11A 2 0.382826 0.131331 1.119023 11.00000 -1.20000 H11B 2 0.464971 0.046823 1.105552 11.00000 -1.20000 AFIX 0 C12 1 0.323634 0.091990 0.936379 11.00000 0.03230 0.03628 = 0.02600 0.00133 0.01202 0.00607 AFIX 23 H12A 2 0.301260 0.039321 0.893441 11.00000 -1.20000 H12B 2 0.223733 0.124942 0.907468 11.00000 -1.20000 AFIX 0 C13 1 0.459571 0.133737 0.900024 11.00000 0.05590 0.03071 = 0.03253 -0.00465 0.02309 -0.00606 AFIX 137 H13A 2 0.470543 0.189224 0.931030 11.00000 -1.50000 H13B 2 0.433995 0.134094 0.809041 11.00000 -1.50000 H13C 2 0.561805 0.104804 0.936565 11.00000 -1.50000 AFIX 0 N1 3 0.011329 -0.117287 1.345140 11.00000 0.02888 0.01912 = 0.02352 -0.00028 0.00824 -0.00006 N2 3 0.150562 -0.023130 1.288607 11.00000 0.02054 0.02373 = 0.02219 0.00135 0.00605 0.00145 MOLE 1 F1 4 0.494118 0.138012 0.530849 11.00000 0.04194 0.02477 = 0.05834 0.00604 0.01925 -0.00092 PART 1 F2 4 0.505741 0.212619 0.368763 21.00000 0.07747 0.06125 = 0.04988 0.01018 0.04675 0.01716 F3 4 0.639603 0.252674 0.562848 21.00000 0.02486 0.04963 = 0.09280 0.02925 -0.01768 -0.01629 F4 4 0.407927 0.246179 0.613610 21.00000 0.08971 0.04440 = 0.03540 -0.00922 0.03214 -0.00160 F5 4 0.276160 0.206419 0.421460 21.00000 0.02392 0.04489 = 0.05754 -0.00600 0.00169 -0.00541 PART 2 F2' 4 0.604097 0.228460 0.430354 -21.00000 0.15504 0.04216 = 0.19872 0.01981 0.15774 0.02625 F3' 4 0.597746 0.252552 0.614286 -21.00000 0.16732 0.02414 = 0.06153 -0.01336 -0.05904 0.02069 F4' 4 0.330132 0.239211 0.552868 -21.00000 0.10105 0.09576 = 0.25060 0.09364 0.14868 0.05470 F5' 4 0.333466 0.213744 0.363650 -21.00000 0.17490 0.04908 = 0.07497 0.00412 -0.07134 -0.03725 PART 0 F6 4 0.426175 0.322822 0.451787 11.00000 0.04457 0.02809 = 0.05269 0.00881 0.00943 0.00520 P1 5 0.459107 0.231079 0.491036 11.00000 0.02272 0.02404 = 0.02807 0.00003 0.00801 -0.00205 HKLF 4 REM 02SRC306 in P2(1)/n REM R1 = 0.0388 for 2864 Fo > 4sig(Fo) and 0.0515 for all 3482 data REM 239 parameters refined using 0 restraints END WGHT 0.0489 0.5098 REM Highest difference peak 0.297, deepest hole -0.315, 1-sigma level 0.049 Q1 1 -0.0485 -0.0126 1.3100 11.00000 0.05 0.30 Q2 1 0.0001 0.0516 1.3223 11.00000 0.05 0.24 Q3 1 0.5033 0.2593 0.6101 11.00000 0.05 0.24 Q4 1 0.2540 0.0180 1.1722 11.00000 0.05 0.22 Q5 1 -0.1430 -0.0405 1.3554 11.00000 0.05 0.21 Q6 1 0.6010 0.2708 0.6386 11.00000 0.05 0.21 Q7 1 0.0037 -0.1540 1.3702 11.00000 0.05 0.20 Q8 1 0.4831 0.1608 0.5861 11.00000 0.05 0.19 Q9 1 0.0996 0.0003 1.3160 11.00000 0.05 0.19 Q10 1 -0.2453 0.0102 1.3550 11.00000 0.05 0.18