TITL 03src0354 in P2(1)/n CELL 0.71073 9.6325 16.6358 9.8585 90.000 103.591 90.000 ZERR 4.00 0.0003 0.0006 0.0003 0.000 0.002 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 OMIT 0 2 1 OMIT 1 0 1 OMIT -1 1 1 OMIT 1 2 0 OMIT -1 2 1 SHEL 7 0.84 FMAP 2 bond $H PLAN 20 SIZE 0.10 0.15 0.20 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.046400 0.799100 EXTI 0.013724 FVAR 0.69757 MOLE 1 N1 3 1.106832 0.053222 0.299256 11.00000 0.02184 0.02575 = 0.02542 -0.00262 0.00596 0.00001 N2 3 0.981639 0.152958 0.352775 11.00000 0.02549 0.02295 = 0.02515 -0.00022 0.00858 0.00011 C1 1 1.314185 -0.056131 0.069415 11.00000 0.03307 0.03470 = 0.03977 -0.00616 0.01252 0.00298 AFIX 137 H1A 2 1.401912 -0.024214 0.095829 11.00000 -1.50000 H1B 2 1.292202 -0.066642 -0.031189 11.00000 -1.50000 H1C 2 1.327503 -0.107261 0.120195 11.00000 -1.50000 AFIX 0 C2 1 1.191538 -0.010021 0.105733 11.00000 0.02657 0.02741 = 0.03114 -0.00232 0.00785 0.00052 AFIX 23 H2A 2 1.175893 0.040799 0.052047 11.00000 -1.20000 H2B 2 1.102967 -0.042336 0.079477 11.00000 -1.20000 AFIX 0 C3 1 1.223871 0.008515 0.260635 11.00000 0.02352 0.02888 = 0.03244 -0.00232 0.00660 0.00419 AFIX 23 H3A 2 1.239941 -0.042452 0.313869 11.00000 -1.20000 H3B 2 1.312733 0.040608 0.286462 11.00000 -1.20000 AFIX 0 C4 1 1.104570 0.131656 0.323911 11.00000 0.02423 0.02489 = 0.02570 -0.00241 0.00677 -0.00180 AFIX 43 H4 2 1.180481 0.167633 0.321274 11.00000 -1.20000 AFIX 0 C5 1 0.941057 0.235024 0.384737 11.00000 0.02963 0.02173 = 0.02784 0.00093 0.00997 0.00234 AFIX 23 H5A 2 0.839866 0.244392 0.337032 11.00000 -1.20000 H5B 2 0.999894 0.274148 0.347224 11.00000 -1.20000 AFIX 0 C6 1 0.959969 0.249866 0.539259 11.00000 0.03616 0.02885 = 0.02698 0.00029 0.00828 0.00527 AFIX 23 H6A 2 1.061922 0.243753 0.587216 11.00000 -1.20000 H6B 2 0.904347 0.209727 0.578509 11.00000 -1.20000 AFIX 0 C7 1 0.909563 0.334161 0.564206 11.00000 0.03667 0.02850 = 0.03087 -0.00264 0.01304 0.00146 AFIX 137 H7A 2 0.960448 0.373613 0.520084 11.00000 -1.50000 H7B 2 0.929117 0.344572 0.664759 11.00000 -1.50000 H7C 2 0.806686 0.338548 0.523830 11.00000 -1.50000 AFIX 0 C8 1 0.976430 0.020831 0.310507 11.00000 0.02374 0.02767 = 0.02115 0.00180 0.00448 -0.00070 C9 1 0.922966 -0.057173 0.292834 11.00000 0.03388 0.02401 = 0.02666 0.00035 0.00565 -0.00003 AFIX 43 H9 2 0.975990 -0.100183 0.266503 11.00000 -1.20000 AFIX 0 C10 1 0.788080 -0.068370 0.315870 11.00000 0.03716 0.02722 = 0.03371 0.00162 0.00633 -0.00788 AFIX 43 H10 2 0.747659 -0.120749 0.306276 11.00000 -1.20000 AFIX 0 C11 1 0.709429 -0.004656 0.352941 11.00000 0.02800 0.03842 = 0.03222 0.00233 0.00962 -0.00620 AFIX 43 H11 2 0.617434 -0.015342 0.368253 11.00000 -1.20000 AFIX 0 C12 1 0.760611 0.072937 0.368006 11.00000 0.02545 0.03196 = 0.02890 0.00066 0.00836 0.00075 AFIX 43 H12 2 0.706340 0.116075 0.392017 11.00000 -1.20000 AFIX 0 C13 1 0.897302 0.084290 0.345792 11.00000 0.02607 0.02409 = 0.02174 0.00164 0.00527 0.00013 MOLE 2 P1 5 0.474776 0.240987 0.481977 11.00000 0.02337 0.02785 = 0.02496 -0.00076 0.00512 -0.00207 F1 4 0.356635 0.269348 0.347915 11.00000 0.02982 0.04392 = 0.02866 0.00107 0.00135 0.00319 F2 4 0.353718 0.234588 0.567798 11.00000 0.03608 0.05462 = 0.03508 -0.00150 0.01718 -0.00552 F3 4 0.446041 0.148831 0.433533 11.00000 0.04059 0.02820 = 0.04219 -0.00561 0.00747 -0.00568 F4 4 0.592641 0.212242 0.615337 11.00000 0.03691 0.04278 = 0.03423 0.00239 -0.00428 0.00212 F5 4 0.594028 0.247357 0.393667 11.00000 0.02766 0.04427 = 0.03973 -0.00250 0.01395 -0.00365 F6 4 0.504076 0.332280 0.530383 11.00000 0.04264 0.02840 = 0.04004 -0.00493 0.00565 -0.00214 HKLF 4 REM 03src0354 in P2(1)/n REM R1 = 0.0377 for 2336 Fo > 4sig(Fo) and 0.0448 for all 2703 data REM 202 parameters refined using 0 restraints END WGHT 0.0379 0.8331 REM Highest difference peak 0.229, deepest hole -0.302, 1-sigma level 0.050 Q1 1 0.9182 0.0524 0.2969 11.00000 0.05 0.23 Q2 1 0.2443 0.2622 0.4296 11.00000 0.05 0.21 Q3 1 0.9615 -0.0143 0.3135 11.00000 0.05 0.19 Q4 1 1.0296 0.1496 0.3417 11.00000 0.05 0.19 Q5 1 1.0358 0.0326 0.3045 11.00000 0.05 0.19 Q6 1 0.8185 0.0807 0.3386 11.00000 0.05 0.19 Q7 1 0.6776 -0.0024 0.3410 11.00000 0.05 0.18 Q8 1 0.5762 0.2770 0.5847 11.00000 0.05 0.18 Q9 1 1.0806 0.2416 0.5093 11.00000 0.05 0.16 Q10 1 0.4548 0.2515 0.6473 11.00000 0.05 0.16 Q11 1 1.1463 0.0437 0.2800 11.00000 0.05 0.16 Q12 1 0.4732 0.2724 0.3606 11.00000 0.05 0.16 Q13 1 1.0833 0.2271 0.6643 11.00000 0.05 0.16 Q14 1 0.6051 0.0327 0.2185 11.00000 0.05 0.16 Q15 1 0.8718 -0.0699 0.3373 11.00000 0.05 0.15 Q16 1 0.9921 0.2168 0.5962 11.00000 0.05 0.15 Q17 1 0.9725 0.2476 0.3801 11.00000 0.05 0.15 Q18 1 0.4273 0.3388 0.4199 11.00000 0.05 0.15 Q19 1 1.2050 0.0028 0.1786 11.00000 0.05 0.14 Q20 1 0.5357 0.2975 0.4240 11.00000 0.05 0.14