TITL 2007src0655 in P-1 CELL 0.71073 8.2012 9.0665 12.8131 83.344 84.013 72.530 ZERR 2.00 0.0001 0.0001 0.0001 0.001 0.001 0.001 LATT 1 SFAC C H N O P CL UNIT 18 36 6 4 6 8 MERG 2 OMIT -3.00 55.00 OMIT 0 0 2 OMIT -2 -2 2 OMIT 1 2 2 OMIT -1 1 2 FMAP 2 PLAN 20 SIZE 0.05 0.10 0.18 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.027900 0.476400 FVAR 1.00306 C1 1 0.668764 -0.047685 0.299364 11.00000 0.01404 0.01813 = 0.02182 0.00337 -0.00407 -0.00805 AFIX 23 H1A 2 0.795019 -0.076450 0.286262 11.00000 -1.20000 H1B 2 0.639882 -0.018404 0.372573 11.00000 -1.20000 AFIX 0 C2 1 0.588028 0.093563 0.223114 11.00000 0.01202 0.01558 = 0.01636 -0.00012 -0.00099 -0.00540 C3 1 0.403121 0.181081 0.258307 11.00000 0.01416 0.01629 = 0.02067 -0.00169 -0.00072 -0.00684 AFIX 23 H3A 2 0.397510 0.198857 0.333559 11.00000 -1.20000 H3B 2 0.370623 0.283843 0.217448 11.00000 -1.20000 AFIX 0 C4 1 0.596293 0.046704 0.110196 11.00000 0.01636 0.01705 = 0.01645 -0.00044 -0.00083 -0.00539 AFIX 23 H4A 2 0.534950 -0.032476 0.111812 11.00000 -1.20000 H4B 2 0.534657 0.138807 0.065264 11.00000 -1.20000 AFIX 0 C5 1 0.777193 -0.017825 0.059272 11.00000 0.02072 0.02221 = 0.02671 -0.00509 0.00510 -0.00568 AFIX 137 H5A 2 0.837376 0.061561 0.053464 11.00000 -1.50000 H5B 2 0.770523 -0.046986 -0.011109 11.00000 -1.50000 H5C 2 0.839710 -0.109437 0.102800 11.00000 -1.50000 AFIX 0 C6 1 0.696326 0.205438 0.231263 11.00000 0.01661 0.01967 = 0.02115 -0.00061 -0.00231 -0.00942 AFIX 23 H6A 2 0.679512 0.235020 0.304476 11.00000 -1.20000 H6B 2 0.818744 0.147312 0.218625 11.00000 -1.20000 AFIX 0 C7 1 0.659394 0.354264 0.156986 11.00000 0.02327 0.01717 = 0.02201 -0.00268 0.00067 -0.00858 AFIX 23 H7A 2 0.648632 0.329133 0.085332 11.00000 -1.20000 H7B 2 0.548757 0.426720 0.180978 11.00000 -1.20000 AFIX 0 C8 1 0.799610 0.433357 0.152556 11.00000 0.02984 0.02648 = 0.06088 0.00363 -0.00152 -0.01782 AFIX 23 H8A 2 0.910300 0.359888 0.129722 11.00000 -1.20000 H8B 2 0.809268 0.459043 0.224245 11.00000 -1.20000 AFIX 0 C9 1 0.767501 0.580856 0.078178 11.00000 0.05236 0.02456 = 0.04617 -0.00573 0.01083 -0.02267 AFIX 137 H9A 2 0.753398 0.557210 0.007534 11.00000 -1.50000 H9B 2 0.865171 0.622729 0.075354 11.00000 -1.50000 H9C 2 0.663237 0.657708 0.103704 11.00000 -1.50000 AFIX 0 N1 3 0.347909 -0.078776 0.420775 11.00000 0.01587 0.01809 = 0.01500 -0.00265 -0.00122 -0.00552 N2 3 0.108191 -0.094349 0.294806 11.00000 0.01202 0.01647 = 0.02449 -0.00379 -0.00218 -0.00352 N3 3 0.395458 -0.340748 0.322936 11.00000 0.01375 0.01576 = 0.02127 -0.00242 -0.00434 -0.00322 O1 4 0.610538 -0.183706 0.288726 11.00000 0.01510 0.01482 = 0.01887 0.00134 0.00015 -0.00443 O2 4 0.278364 0.098718 0.244609 11.00000 0.01211 0.02041 = 0.01661 -0.00101 -0.00062 -0.00679 P1 5 0.477718 -0.229298 0.373525 11.00000 0.01288 0.01522 = 0.01347 0.00085 -0.00273 -0.00481 P2 5 0.204620 0.009306 0.341739 11.00000 0.01145 0.01513 = 0.01600 -0.00271 0.00081 -0.00428 P3 5 0.209432 -0.270904 0.283413 11.00000 0.01277 0.01545 = 0.01565 -0.00216 -0.00211 -0.00436 CL1 6 0.616213 -0.356160 0.488822 11.00000 0.02491 0.02214 = 0.01933 0.00528 -0.01042 -0.00784 CL2 6 0.032334 0.172974 0.419020 11.00000 0.01911 0.01971 = 0.02525 -0.00739 0.00590 -0.00383 CL3 6 0.219562 -0.313404 0.132430 11.00000 0.02854 0.03278 = 0.01802 -0.00802 -0.00714 0.00149 CL4 6 0.061341 -0.401948 0.350397 11.00000 0.02085 0.02250 = 0.03752 0.00101 -0.00175 -0.01228 HKLF 4 REM 2007src0655 in P-1 REM R1 = 0.0235 for 3865 Fo > 4sig(Fo) and 0.0256 for all 4131 data REM 192 parameters refined using 0 restraints END WGHT 0.0246 0.5114 REM Highest difference peak 0.327, deepest hole -0.389, 1-sigma level 0.058 Q1 1 0.6026 0.0680 0.1657 11.00000 0.05 0.33 Q2 1 0.6351 0.1529 0.2229 11.00000 0.05 0.31 Q3 1 0.5033 0.1249 0.2394 11.00000 0.05 0.29 Q4 1 0.6233 0.0222 0.2551 11.00000 0.05 0.28 Q5 1 0.6674 0.2835 0.1999 11.00000 0.05 0.25 Q6 1 0.7350 0.3887 0.1620 11.00000 0.05 0.25 Q7 1 0.3167 -0.3134 0.3186 11.00000 0.05 0.25 Q8 1 0.9396 0.3558 0.1779 11.00000 0.05 0.23 Q9 1 0.1266 -0.1225 0.2644 11.00000 0.05 0.21 Q10 1 0.6280 -0.1162 0.2934 11.00000 0.05 0.21 Q11 1 0.7660 -0.1036 0.2603 11.00000 0.05 0.20 Q12 1 0.3394 0.1402 0.2557 11.00000 0.05 0.20 Q13 1 0.2334 0.1202 0.2206 11.00000 0.05 0.19 Q14 1 0.5493 -0.1687 0.2940 11.00000 0.05 0.19 Q15 1 0.4212 -0.3802 0.3216 11.00000 0.05 0.19 Q16 1 0.1062 -0.0620 0.3371 11.00000 0.05 0.19 Q17 1 0.9213 0.3264 0.0766 11.00000 0.05 0.19 Q18 1 0.4227 -0.3069 0.3518 11.00000 0.05 0.18 Q19 1 0.3459 -0.0743 0.4477 11.00000 0.05 0.17 Q20 1 0.6777 0.0189 0.0798 11.00000 0.05 0.17