TITL 2007src0258r in P4(1) CELL 0.71073 11.4892 11.4892 16.7646 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0001 0.0003 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM - Y, X, 1/4 + Z SYMM Y, - X, 3/4 + Z SFAC C H N O P S UNIT 72 96 20 8 12 8 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 20 SIZE 0.02 0.10 0.14 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.007600 1.439500 FVAR 0.68794 H5N 2 0.019572 0.272216 0.292807 11.00000 0.01631 H4N 2 0.408113 0.469004 0.150783 11.00000 0.03540 MOLE 1 C1 1 0.162861 0.291069 0.458783 11.00000 0.02934 0.02062 = 0.01647 0.00521 -0.00001 0.00030 C2 1 0.216860 0.193726 0.426899 11.00000 0.02528 0.02758 = 0.02875 0.00462 0.00207 0.00469 AFIX 43 H2 2 0.298538 0.193340 0.418078 11.00000 -1.20000 AFIX 0 C3 1 0.150134 0.096747 0.407996 11.00000 0.05022 0.02379 = 0.03022 0.00141 0.00136 0.00733 AFIX 43 H3 2 0.186474 0.029383 0.386560 11.00000 -1.20000 AFIX 0 C4 1 0.030760 0.097721 0.420243 11.00000 0.04421 0.02491 = 0.03446 0.00603 -0.00388 -0.00886 AFIX 43 H4 2 -0.014608 0.031672 0.406259 11.00000 -1.20000 AFIX 0 C5 1 -0.022087 0.194409 0.452678 11.00000 0.02915 0.03417 = 0.03610 0.01254 0.00271 -0.00200 AFIX 43 H5 2 -0.103747 0.194412 0.461580 11.00000 -1.20000 AFIX 0 C6 1 0.043177 0.291590 0.472374 11.00000 0.03056 0.02548 = 0.02515 0.00649 0.00312 0.00462 AFIX 43 H6 2 0.006674 0.358060 0.494962 11.00000 -1.20000 AFIX 0 C7 1 0.168858 0.709501 0.441144 11.00000 0.01841 0.01634 = 0.02131 -0.00324 0.00086 -0.00456 C8 1 0.083830 0.750870 0.389798 11.00000 0.03060 0.02135 = 0.02882 -0.00223 -0.00549 -0.00182 AFIX 43 H8 2 0.097156 0.751963 0.333877 11.00000 -1.20000 AFIX 0 C9 1 -0.020859 0.790660 0.420685 11.00000 0.02735 0.02606 = 0.05561 -0.00834 -0.01299 0.00438 AFIX 43 H9 2 -0.079786 0.818716 0.385891 11.00000 -1.20000 AFIX 0 C10 1 -0.039343 0.789440 0.502153 11.00000 0.02382 0.02725 = 0.06435 -0.01926 0.01028 -0.00396 AFIX 43 H10 2 -0.111051 0.817127 0.523034 11.00000 -1.20000 AFIX 0 C11 1 0.045019 0.748532 0.553469 11.00000 0.03870 0.02819 = 0.03199 -0.00650 0.01274 -0.00615 AFIX 43 H11 2 0.031514 0.747699 0.609372 11.00000 -1.20000 AFIX 0 C12 1 0.149878 0.708562 0.522761 11.00000 0.03194 0.02438 = 0.02395 -0.00207 0.00318 -0.00275 AFIX 43 H12 2 0.208630 0.680561 0.557713 11.00000 -1.20000 AFIX 0 C13 1 0.515428 0.217113 0.259693 11.00000 0.01949 0.02074 = 0.02549 0.00155 -0.00431 0.00671 AFIX 23 H13A 2 0.532047 0.132706 0.263066 11.00000 -1.20000 H13B 2 0.541200 0.253783 0.310128 11.00000 -1.20000 AFIX 0 C14 1 0.582672 0.269718 0.189986 11.00000 0.01572 0.02184 = 0.02699 -0.00166 -0.00115 0.00367 AFIX 23 H14A 2 0.667209 0.260573 0.199551 11.00000 -1.20000 H14B 2 0.562914 0.227164 0.140455 11.00000 -1.20000 AFIX 0 C15 1 0.554606 0.397782 0.179247 11.00000 0.01815 0.02503 = 0.02679 0.00175 -0.00123 -0.00068 AFIX 23 H15A 2 0.578895 0.441782 0.227214 11.00000 -1.20000 H15B 2 0.597633 0.429026 0.132779 11.00000 -1.20000 AFIX 0 C16 1 -0.060993 0.554199 0.208711 11.00000 0.01727 0.02583 = 0.02859 0.00423 -0.00655 0.00509 AFIX 23 H16A 2 -0.090477 0.605097 0.165557 11.00000 -1.20000 H16B 2 -0.047011 0.603087 0.256386 11.00000 -1.20000 AFIX 0 C17 1 -0.151334 0.462104 0.228059 11.00000 0.01487 0.02932 = 0.02909 -0.00070 -0.00523 0.00386 AFIX 23 H17A 2 -0.170862 0.418761 0.178806 11.00000 -1.20000 H17B 2 -0.223155 0.500655 0.247205 11.00000 -1.20000 AFIX 0 C18 1 -0.109283 0.376641 0.291218 11.00000 0.01555 0.02461 = 0.02982 -0.00053 0.00124 -0.00218 AFIX 23 H18A 2 -0.094285 0.418201 0.341917 11.00000 -1.20000 H18B 2 -0.169591 0.316775 0.301006 11.00000 -1.20000 AFIX 0 N1 3 0.360387 0.434434 0.320016 11.00000 0.01633 0.02225 = 0.02260 -0.00309 -0.00506 0.00105 N2 3 0.213146 0.353591 0.205548 11.00000 0.01711 0.02307 = 0.01889 -0.00242 -0.00219 0.00003 N3 3 0.130873 0.488861 0.326248 11.00000 0.01677 0.01926 = 0.02017 -0.00255 -0.00198 0.00061 N4 3 0.428230 0.411650 0.166590 11.00000 0.01832 0.01809 = 0.02313 0.00423 -0.00282 0.00218 N5 3 -0.000301 0.320474 0.262399 11.00000 0.01659 0.01721 = 0.02257 0.00127 -0.00220 -0.00156 O1 4 0.390440 0.235001 0.249494 11.00000 0.01808 0.01760 = 0.02219 0.00223 -0.00038 0.00016 O2 4 0.047517 0.500530 0.183764 11.00000 0.01942 0.02438 = 0.02194 0.00398 -0.00387 0.00126 P1 5 0.254314 0.489470 0.368015 11.00000 0.01687 0.01701 = 0.01636 -0.00077 -0.00298 -0.00050 P2 5 0.342891 0.363650 0.237730 11.00000 0.01521 0.01667 = 0.01739 -0.00100 -0.00214 0.00087 P3 5 0.106426 0.415471 0.247068 11.00000 0.01462 0.01683 = 0.01683 0.00026 -0.00253 -0.00029 S1 6 0.244887 0.418469 0.482827 11.00000 0.03186 0.02641 = 0.01771 0.00311 -0.00511 -0.00200 S2 6 0.303827 0.658815 0.401503 11.00000 0.01945 0.02118 = 0.02235 -0.00499 0.00197 -0.00400 HKLF 4 REM 2007src0258r in P4(1) REM R1 = 0.0279 for 4559 Fo > 4sig(Fo) and 0.0299 for all 4720 data REM 279 parameters refined using 1 restraints END WGHT 0.0059 1.4595 REM Highest difference peak 0.214, deepest hole -0.230, 1-sigma level 0.048 Q1 1 0.1843 0.4003 0.2110 11.00000 0.05 0.21 Q2 1 0.0403 0.3565 0.2567 11.00000 0.05 0.21 Q3 1 0.1985 0.2199 0.4707 11.00000 0.05 0.19 Q4 1 0.2608 0.3559 0.2203 11.00000 0.05 0.19 Q5 1 -0.0859 0.9062 0.4036 11.00000 0.05 0.19 Q6 1 0.2345 0.3644 0.1615 11.00000 0.05 0.18 Q7 1 0.5437 0.4487 0.1358 11.00000 0.05 0.18 Q8 1 0.2537 0.4452 0.4234 11.00000 0.05 0.17 Q9 1 0.4610 0.3790 0.2099 11.00000 0.05 0.17 Q10 1 0.6631 0.2479 0.2468 11.00000 0.05 0.17 Q11 1 0.0596 0.2425 0.2925 11.00000 0.05 0.17 Q12 1 0.3992 0.5235 0.3556 11.00000 0.05 0.16 Q13 1 0.4447 0.2415 0.2482 11.00000 0.05 0.16 Q14 1 0.0707 0.4754 0.2231 11.00000 0.05 0.16 Q15 1 0.3757 0.3823 0.1847 11.00000 0.05 0.16 Q16 1 0.3812 0.4024 0.3486 11.00000 0.05 0.16 Q17 1 -0.0428 0.3444 0.2631 11.00000 0.05 0.16 Q18 1 0.3018 0.4255 0.3354 11.00000 0.05 0.16 Q19 1 0.0234 0.2204 0.4787 11.00000 0.05 0.16 Q20 1 -0.1987 0.0849 0.4619 11.00000 0.05 0.16