TITL 94SRC126 P21/a CELL 0.71069 15.8150 11.8480 16.0410 90.000 90.565 90.000 ZERR 4.00 0.0050 0.0080 0.0050 0.000 0.018 0.000 LATT -1 SYMM 1/2 - X, 1/2 + Y, - Z SYMM - X, - Y, - Z SYMM 1/2 + X, 1/2 - Y, Z SFAC C H N P SE ZN UNIT 88 200 8 8 8 4 MERG 2 OMIT 0 1 1 OMIT -1 3 3 OMIT 2 0 0 FMAP 2 PLAN 10 ACTA BOND $H L.S. 4 TEMP -53 SIZE 0.24 0.18 0.14 WGHT 0.050500 FVAR 1.93347 ZN1 6 0.816997 0.886746 0.247210 11.00000 0.02529 0.02019 = 0.02524 -0.00315 0.00264 0.00076 SE1 5 0.727910 0.889171 0.377911 11.00000 0.04737 0.02777 = 0.03636 0.00477 0.01884 0.00243 SE2 5 0.754401 0.814753 0.111024 11.00000 0.03197 0.03382 = 0.03477 -0.00723 -0.01091 0.00718 P1 4 0.764184 1.062832 0.353377 11.00000 0.02463 0.02442 = 0.02707 -0.00448 0.00010 0.00354 P2 4 0.863435 0.709303 0.140194 11.00000 0.02315 0.02410 = 0.02516 -0.00382 0.00039 0.00080 N1 3 0.822071 1.050528 0.271800 11.00000 0.02866 0.01942 = 0.02523 -0.00303 -0.00132 -0.00116 N2 3 0.899842 0.765459 0.224907 11.00000 0.01728 0.02670 = 0.02521 -0.00408 0.00006 0.00046 C1 1 0.864124 1.141255 0.222825 11.00000 0.03115 0.03180 = 0.04099 0.00028 0.00041 -0.00601 AFIX 13 H1 2 0.853801 1.214613 0.250466 11.00000 -1.20000 AFIX 0 C2 1 0.958995 1.120475 0.220431 11.00000 0.04070 0.05995 = 0.05884 -0.00122 0.00663 -0.01912 AFIX 137 H2A 2 0.985702 1.178808 0.187419 11.00000 -1.50000 H2B 2 0.969834 1.047290 0.195627 11.00000 -1.50000 H2C 2 0.981940 1.122077 0.276722 11.00000 -1.50000 AFIX 0 C3 1 0.828178 1.146321 0.134521 11.00000 0.05193 0.05119 = 0.04434 0.01075 0.00649 -0.00786 AFIX 137 H3A 2 0.855556 1.206626 0.104059 11.00000 -1.50000 H3B 2 0.767837 1.160567 0.136601 11.00000 -1.50000 H3C 2 0.838237 1.074998 0.106634 11.00000 -1.50000 AFIX 0 C4 1 0.665444 1.146739 0.333954 11.00000 0.02793 0.03521 = 0.04635 -0.00331 -0.00296 0.01047 C5 1 0.605362 1.147727 0.406880 11.00000 0.05429 0.15204 = 0.05023 0.00508 0.01435 0.05984 AFIX 137 H5A 2 0.627623 1.196687 0.450309 11.00000 -1.50000 H5B 2 0.599431 1.071738 0.428555 11.00000 -1.50000 H5C 2 0.550548 1.175389 0.388488 11.00000 -1.50000 AFIX 0 C6 1 0.684893 1.267777 0.305665 11.00000 0.04477 0.03379 = 0.15472 0.01088 -0.02224 0.01090 AFIX 137 H6A 2 0.723783 1.265721 0.259306 11.00000 -1.50000 H6B 2 0.710312 1.309417 0.351550 11.00000 -1.50000 H6C 2 0.632864 1.304623 0.288277 11.00000 -1.50000 AFIX 0 C7 1 0.619172 1.087659 0.260552 11.00000 0.03601 0.06550 = 0.06210 0.00420 -0.01817 0.00272 AFIX 137 H7A 2 0.657394 1.080338 0.213940 11.00000 -1.50000 H7B 2 0.570483 1.132263 0.243733 11.00000 -1.50000 H7C 2 0.600636 1.013345 0.277975 11.00000 -1.50000 AFIX 0 C8 1 0.825766 1.115939 0.446832 11.00000 0.03709 0.05319 = 0.02684 -0.01657 -0.00068 0.01080 C9 1 0.855120 1.238685 0.434948 11.00000 0.04660 0.08314 = 0.03673 -0.02275 0.00119 -0.03298 AFIX 137 H9A 2 0.806561 1.288627 0.436525 11.00000 -1.50000 H9B 2 0.882838 1.246001 0.381545 11.00000 -1.50000 H9C 2 0.894462 1.258791 0.479282 11.00000 -1.50000 AFIX 0 C10 1 0.903747 1.039037 0.454473 11.00000 0.06662 0.11704 = 0.06304 -0.04567 -0.03154 0.04754 AFIX 137 H10A 2 0.885705 0.960898 0.457348 11.00000 -1.50000 H10B 2 0.935319 1.058213 0.504652 11.00000 -1.50000 H10C 2 0.939424 1.049477 0.406239 11.00000 -1.50000 AFIX 0 C11 1 0.775857 1.104967 0.527497 11.00000 0.06516 0.05015 = 0.03452 -0.01278 -0.01036 -0.00006 AFIX 137 H11A 2 0.750621 1.030463 0.530329 11.00000 -1.50000 H11B 2 0.731676 1.161724 0.528502 11.00000 -1.50000 H11C 2 0.813586 1.115747 0.574870 11.00000 -1.50000 AFIX 0 C12 1 0.974805 0.728403 0.275237 11.00000 0.02917 0.03080 = 0.03304 -0.00243 -0.00122 0.00963 AFIX 13 H12 2 1.001549 0.663624 0.246782 11.00000 -1.20000 AFIX 0 C13 1 1.038636 0.823253 0.281609 11.00000 0.02841 0.06620 = 0.04709 0.00086 -0.02027 -0.00266 AFIX 137 H13A 2 1.086757 0.798663 0.314882 11.00000 -1.50000 H13B 2 1.012661 0.888209 0.307797 11.00000 -1.50000 H13C 2 1.057403 0.843680 0.226234 11.00000 -1.50000 AFIX 0 C14 1 0.948758 0.691414 0.361750 11.00000 0.04563 0.05484 = 0.03085 0.00956 -0.00890 0.00436 AFIX 137 H14A 2 0.998752 0.672715 0.394432 11.00000 -1.50000 H14B 2 0.912466 0.625627 0.357467 11.00000 -1.50000 H14C 2 0.918391 0.752237 0.388698 11.00000 -1.50000 AFIX 0 C15 1 0.823611 0.561246 0.156904 11.00000 0.03673 0.02402 = 0.04604 -0.00668 0.00187 -0.00215 C16 1 0.762113 0.569389 0.229143 11.00000 0.04856 0.04053 = 0.07486 -0.00211 0.02268 -0.01163 AFIX 137 H16A 2 0.790772 0.601749 0.277245 11.00000 -1.50000 H16B 2 0.741645 0.494591 0.242989 11.00000 -1.50000 H16C 2 0.714759 0.617014 0.213197 11.00000 -1.50000 AFIX 0 C17 1 0.894825 0.478597 0.181125 11.00000 0.05904 0.02452 = 0.08718 0.00132 0.01124 0.00494 AFIX 137 H17A 2 0.932922 0.469687 0.134562 11.00000 -1.50000 H17B 2 0.870571 0.405956 0.195247 11.00000 -1.50000 H17C 2 0.925858 0.508069 0.228827 11.00000 -1.50000 AFIX 0 C18 1 0.776775 0.514811 0.080917 11.00000 0.09839 0.05014 = 0.07097 -0.01018 -0.01651 -0.04019 AFIX 137 H18A 2 0.816852 0.499523 0.036945 11.00000 -1.50000 H18B 2 0.735634 0.569822 0.061527 11.00000 -1.50000 H18C 2 0.748007 0.445512 0.095882 11.00000 -1.50000 AFIX 0 C19 1 0.940295 0.719847 0.051608 11.00000 0.03269 0.04970 = 0.02579 -0.01387 0.00396 0.00328 C20 1 1.020324 0.650407 0.066437 11.00000 0.03213 0.08386 = 0.04566 -0.01498 0.01384 0.00339 AFIX 137 H20A 2 1.046039 0.672063 0.119205 11.00000 -1.50000 H20B 2 1.059840 0.664185 0.021707 11.00000 -1.50000 H20C 2 1.005953 0.570843 0.067826 11.00000 -1.50000 AFIX 0 C21 1 0.963522 0.846604 0.045486 11.00000 0.07765 0.05685 = 0.04351 -0.00308 0.02862 -0.02155 AFIX 137 H21A 2 0.990961 0.870495 0.096875 11.00000 -1.50000 H21B 2 0.912527 0.890630 0.036526 11.00000 -1.50000 H21C 2 1.001620 0.858041 -0.000776 11.00000 -1.50000 AFIX 0 C22 1 0.899974 0.684051 -0.032030 11.00000 0.05444 0.10411 = 0.02980 -0.02223 -0.00215 0.00828 AFIX 137 H22A 2 0.848841 0.727461 -0.041875 11.00000 -1.50000 H22B 2 0.886142 0.604335 -0.030190 11.00000 -1.50000 H22C 2 0.939532 0.697802 -0.076730 11.00000 -1.50000 HKLF 3 REM 94SRC126 P21/a REM R1 = 0.0407 for 3414 Fo > 4sig(Fo) and 0.0520 for all 4440 data REM 278 parameters refined using 0 restraints END WGHT 0.0504 0.0000 REM Highest difference peak 0.807, deepest hole -0.497, 1-sigma level 0.119 Q1 1 0.8463 0.8094 -0.0216 11.00000 0.05 0.57 Q2 1 0.7525 0.4135 0.1043 11.00000 0.05 0.50 Q3 1 0.8538 1.3847 0.4813 11.00000 0.05 0.47 Q4 1 0.7293 0.9875 0.3649 11.00000 0.05 0.46 Q5 1 0.7539 0.7134 0.0731 11.00000 0.05 0.44 Q6 1 0.6717 0.5540 0.1676 11.00000 0.05 0.44 Q7 1 0.8347 0.6273 0.1429 11.00000 0.05 0.42 Q8 1 0.7930 0.3794 0.0218 11.00000 0.05 0.42 Q9 1 0.7401 0.9163 0.0956 11.00000 0.05 0.40 Q10 1 1.1730 0.6893 0.2490 11.00000 0.05 0.39