TITL 2007src0400 in P2(1)/c CELL 0.71073 8.6518 11.3633 16.0178 90.000 102.006 90.000 ZERR 2.00 0.0001 0.0001 0.0002 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N P CL UNIT 24 52 16 12 16 MERG 2 OMIT -3.00 55.00 OMIT -1 2 2 OMIT -1 1 1 OMIT 1 2 2 OMIT -1 0 2 OMIT 1 1 0 OMIT 4 0 0 OMIT 1 1 1 FMAP 2 PLAN 20 SIZE 0.30 0.30 0.55 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.033500 1.189000 FVAR 0.63787 C1 1 0.277174 0.580054 0.063239 11.00000 0.01901 0.02078 = 0.01513 0.00172 0.00562 0.00148 AFIX 23 H1A 2 0.301850 0.576213 0.126366 11.00000 -1.20000 H1B 2 0.200261 0.516883 0.041928 11.00000 -1.20000 AFIX 0 C2 1 0.203005 0.698250 0.035376 11.00000 0.01960 0.02028 = 0.01619 0.00084 0.00381 0.00275 AFIX 23 H2A 2 0.187009 0.705580 -0.027425 11.00000 -1.20000 H2B 2 0.274850 0.762113 0.061521 11.00000 -1.20000 AFIX 0 C3 1 0.044534 0.710591 0.062266 11.00000 0.01830 0.02581 = 0.01914 -0.00165 0.00332 0.00235 AFIX 23 H3A 2 -0.023462 0.643031 0.039382 11.00000 -1.20000 H3B 2 0.062627 0.707332 0.125318 11.00000 -1.20000 AFIX 0 C4 1 -0.041336 0.823266 0.031863 11.00000 0.03055 0.03418 = 0.02304 0.00506 0.00962 0.01351 AFIX 23 H4A 2 -0.055982 0.828296 -0.030999 11.00000 -1.20000 H4B 2 0.024249 0.891036 0.056781 11.00000 -1.20000 AFIX 0 C5 1 -0.202524 0.831241 0.056384 11.00000 0.02683 0.04370 = 0.03536 0.00208 0.00881 0.00939 AFIX 23 H5A 2 -0.266365 0.761792 0.033239 11.00000 -1.20000 H5B 2 -0.187220 0.828761 0.119353 11.00000 -1.20000 AFIX 0 C6 1 -0.292589 0.941342 0.023976 11.00000 0.04432 0.05890 = 0.05021 0.00564 0.01519 0.02774 AFIX 137 H6A 2 -0.230793 1.010574 0.047202 11.00000 -1.50000 H6B 2 -0.393962 0.941893 0.042161 11.00000 -1.50000 H6C 2 -0.311546 0.943116 -0.038497 11.00000 -1.50000 AFIX 0 N1 3 0.728405 0.519427 0.121431 11.00000 0.01888 0.01902 = 0.01301 0.00353 -0.00032 -0.00192 N2 3 0.751064 0.362141 0.251402 11.00000 0.02139 0.03681 = 0.01627 0.01325 -0.00226 -0.00409 N3 3 0.497761 0.358454 0.117859 11.00000 0.01861 0.02144 = 0.01372 0.00579 -0.00059 -0.00304 N4 3 0.423083 0.559497 0.031380 11.00000 0.01730 0.01889 = 0.00935 0.00251 0.00162 0.00351 P1 4 0.566719 0.463854 0.070570 11.00000 0.01590 0.01536 = 0.00920 0.00310 0.00057 0.00091 P2 4 0.825450 0.465777 0.206884 11.00000 0.01627 0.02089 = 0.01218 0.00235 -0.00093 -0.00054 P3 4 0.588577 0.305730 0.205076 11.00000 0.01901 0.01824 = 0.01164 0.00552 0.00265 0.00111 CL1 5 1.037191 0.412398 0.188545 11.00000 0.01818 0.03220 = 0.03563 0.00786 0.00503 0.00349 CL2 5 0.889303 0.594599 0.291261 11.00000 0.04505 0.03501 = 0.02321 -0.01051 -0.00703 -0.00039 CL3 5 0.622645 0.133631 0.190332 11.00000 0.06264 0.02084 = 0.02970 0.00311 0.00222 0.01206 CL4 5 0.444391 0.303662 0.287593 11.00000 0.02611 0.04476 = 0.02009 0.00745 0.01038 -0.00066 HKLF 4 REM 2007src0400 in P2(1)/c REM R1 = 0.0284 for 3218 Fo > 4sig(Fo) and 0.0321 for all 3526 data REM 155 parameters refined using 0 restraints END WGHT 0.0332 1.2033 REM Highest difference peak 0.545, deepest hole -0.483, 1-sigma level 0.083 Q1 1 -0.3048 0.8389 0.0104 11.00000 0.05 0.55 Q2 1 -0.1568 0.9068 0.0662 11.00000 0.05 0.41 Q3 1 0.4454 0.2438 0.2679 11.00000 0.05 0.35 Q4 1 0.0067 0.8851 0.0351 11.00000 0.05 0.34 Q5 1 0.0177 0.7762 0.0537 11.00000 0.05 0.28 Q6 1 0.0109 0.8769 -0.0078 11.00000 0.05 0.27 Q7 1 0.7749 0.5119 0.1541 11.00000 0.05 0.26 Q8 1 0.6993 0.5445 0.1299 11.00000 0.05 0.25 Q9 1 0.5245 0.3744 0.0911 11.00000 0.05 0.24 Q10 1 0.7141 0.4686 0.0986 11.00000 0.05 0.24 Q11 1 0.7774 0.3559 0.2713 11.00000 0.05 0.24 Q12 1 0.4332 0.3276 0.1054 11.00000 0.05 0.24 Q13 1 0.6799 0.3580 0.2671 11.00000 0.05 0.24 Q14 1 -0.1475 0.8949 0.1417 11.00000 0.05 0.24 Q15 1 -0.3597 0.8479 -0.1132 11.00000 0.05 0.22 Q16 1 0.7877 0.4806 0.1258 11.00000 0.05 0.22 Q17 1 0.8138 0.5750 0.3076 11.00000 0.05 0.22 Q18 1 0.4965 0.5378 0.0560 11.00000 0.05 0.22 Q19 1 0.2362 0.6409 0.0498 11.00000 0.05 0.21 Q20 1 0.6462 0.5042 0.1017 11.00000 0.05 0.21