TITL 2007src0399 in Cc CELL 0.71073 14.6358 16.3497 12.3448 90.000 107.455 90.000 ZERR 4.00 0.0002 0.0002 0.0001 0.000 0.001 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N O P CL UNIT 48 48 32 4 24 32 MERG 2 OMIT -3.00 55.00 OMIT -2 0 2 FMAP 2 PLAN 20 SIZE 0.01 0.02 0.50 ACTA BOND L.S. 4 TEMP -153.00 TWIN WGHT 0.000000 3.153000 BASF 0.24047 FVAR 0.30949 H4N 2 0.307577 0.455012 0.818421 11.00000 0.01919 H5N 2 0.127300 0.561638 1.167740 11.00000 0.03915 MOLE 1 C1 1 0.411793 0.514814 0.912893 11.00000 0.01234 0.01271 = 0.02030 0.00068 0.00590 0.00067 C2 1 0.456998 0.522476 0.829641 11.00000 0.01998 0.03249 = 0.01756 0.00135 0.00494 -0.00025 AFIX 43 H2 2 0.426809 0.502381 0.755280 11.00000 -1.20000 AFIX 0 C3 1 0.546101 0.559354 0.854478 11.00000 0.01867 0.03623 = 0.03041 0.00583 0.01250 -0.00224 AFIX 43 H3 2 0.576720 0.563990 0.796919 11.00000 -1.20000 AFIX 0 C4 1 0.591236 0.589612 0.962265 11.00000 0.01575 0.02006 = 0.04531 -0.00559 0.01087 -0.00581 AFIX 43 H4 2 0.652103 0.615317 0.978981 11.00000 -1.20000 AFIX 0 C5 1 0.545501 0.581467 1.044859 11.00000 0.01559 0.03338 = 0.03693 -0.01699 0.00622 -0.00418 AFIX 43 H5 2 0.575933 0.601655 1.119105 11.00000 -1.20000 AFIX 0 C6 1 0.456151 0.544497 1.022000 11.00000 0.01881 0.02957 = 0.02521 -0.01057 0.00875 -0.00678 AFIX 43 H6 2 0.425794 0.539531 1.079762 11.00000 -1.20000 AFIX 0 C7 1 0.015927 0.555502 1.036355 11.00000 0.01377 0.00954 = 0.01992 -0.00221 0.00412 -0.00143 C8 1 -0.016856 0.571617 0.920212 11.00000 0.01799 0.01469 = 0.02273 -0.00011 0.00389 -0.00051 AFIX 43 H8 2 0.026214 0.590077 0.881201 11.00000 -1.20000 AFIX 0 C9 1 -0.113799 0.560317 0.861767 11.00000 0.02076 0.01407 = 0.02555 -0.00069 -0.00220 0.00492 AFIX 43 H9 2 -0.136801 0.571155 0.782599 11.00000 -1.20000 AFIX 0 C10 1 -0.176309 0.533449 0.918671 11.00000 0.01040 0.02536 = 0.04197 -0.00658 0.00203 0.00030 AFIX 43 H10 2 -0.242094 0.525753 0.878467 11.00000 -1.20000 AFIX 0 C11 1 -0.143800 0.517907 1.032629 11.00000 0.01941 0.03722 = 0.04091 -0.00644 0.01661 -0.01053 AFIX 43 H11 2 -0.187360 0.499814 1.071182 11.00000 -1.20000 AFIX 0 C12 1 -0.047425 0.528325 1.092849 11.00000 0.02038 0.02927 = 0.01804 -0.00179 0.00555 -0.00519 AFIX 43 H12 2 -0.025205 0.516937 1.171906 11.00000 -1.20000 AFIX 0 N1 3 0.160110 0.300462 1.007285 11.00000 0.02604 0.01188 = 0.01767 0.00154 0.00404 -0.00657 N2 3 0.279172 0.430184 1.074337 11.00000 0.01758 0.01762 = 0.01325 0.00257 0.00214 -0.00231 N3 3 0.148716 0.429409 0.864844 11.00000 0.01307 0.01368 = 0.01156 -0.00104 0.00060 -0.00147 N4 3 0.321374 0.474880 0.883453 11.00000 0.01475 0.01594 = 0.01491 -0.00475 0.00435 -0.00358 N5 3 0.114263 0.565838 1.100454 11.00000 0.01501 0.01603 = 0.01317 0.00112 0.00484 -0.00048 N6 3 0.284328 0.631455 1.170598 11.00000 0.01343 0.01348 = 0.01259 0.00017 0.00036 0.00019 N7 3 0.277901 0.796739 1.138026 11.00000 0.02757 0.01105 = 0.01878 -0.00023 -0.00070 -0.00301 N8 3 0.149234 0.698827 0.991533 11.00000 0.01804 0.01411 = 0.01600 0.00015 0.00169 -0.00004 O1 4 0.222521 0.564389 0.969089 11.00000 0.01792 0.00944 = 0.01568 0.00001 0.00643 -0.00016 P1 5 0.105023 0.346286 0.894212 11.00000 0.01347 0.01199 = 0.01501 -0.00170 0.00422 -0.00285 P2 5 0.240018 0.345536 1.103485 11.00000 0.02023 0.01430 = 0.01278 0.00163 0.00355 -0.00067 P3 5 0.242235 0.469662 0.951410 11.00000 0.01243 0.01198 = 0.01187 -0.00029 0.00320 -0.00139 P4 5 0.193296 0.619219 1.061258 11.00000 0.01213 0.01092 = 0.01258 -0.00085 0.00295 -0.00114 P5 5 0.329480 0.719583 1.206698 11.00000 0.01476 0.01451 = 0.01532 -0.00180 0.00298 -0.00319 P6 5 0.190552 0.786819 1.025832 11.00000 0.02210 0.01090 = 0.01597 0.00031 0.00430 -0.00115 CL1 6 0.088981 0.268740 0.764431 11.00000 0.02031 0.01741 = 0.01776 -0.00527 0.00602 -0.00420 CL2 6 -0.030833 0.362758 0.890540 11.00000 0.01509 0.02243 = 0.03455 -0.00641 0.01134 -0.00379 CL3 6 0.193286 0.358854 1.238449 11.00000 0.05556 0.02939 = 0.02139 -0.00541 0.02132 -0.01507 CL4 6 0.347495 0.267077 1.161668 11.00000 0.03223 0.02989 = 0.04022 0.01349 -0.00119 0.01060 CL5 6 0.344249 0.735719 1.371201 11.00000 0.02863 0.01881 = 0.01530 -0.00319 0.00309 -0.00365 CL6 6 0.466148 0.721082 1.208368 11.00000 0.01846 0.03549 = 0.04261 -0.01108 0.01264 -0.00978 CL7 6 0.086566 0.862238 1.036553 11.00000 0.03652 0.01965 = 0.03138 0.00057 0.00840 0.01112 CL8 6 0.226171 0.836222 0.895619 11.00000 0.03727 0.02912 = 0.02206 0.00489 0.00908 -0.01233 HKLF 4 REM 2007src0399 in Cc REM R1 = 0.0303 for 5903 Fo > 4sig(Fo) and 0.0332 for all 6203 data REM 325 parameters refined using 2 restraints END WGHT 0.0000 3.0842 REM Highest difference peak 0.352, deepest hole -0.399, 1-sigma level 0.072 Q1 1 0.4005 0.7182 1.2120 11.00000 0.05 0.35 Q2 1 0.3491 0.2901 1.2210 11.00000 0.05 0.32 Q3 1 0.0002 0.5985 1.2446 11.00000 0.05 0.32 Q4 1 0.3843 0.2837 1.1428 11.00000 0.05 0.30 Q5 1 0.4436 0.5280 0.8787 11.00000 0.05 0.28 Q6 1 0.2099 0.7177 1.2383 11.00000 0.05 0.28 Q7 1 -0.0611 0.3611 0.7102 11.00000 0.05 0.27 Q8 1 0.0343 0.2176 0.8387 11.00000 0.05 0.27 Q9 1 -0.1338 0.3901 0.7174 11.00000 0.05 0.27 Q10 1 0.1134 0.4532 0.9648 11.00000 0.05 0.27 Q11 1 0.1006 0.7023 0.9766 11.00000 0.05 0.27 Q12 1 0.3862 0.6395 1.0990 11.00000 0.05 0.26 Q13 1 0.1614 0.3387 0.7425 11.00000 0.05 0.26 Q14 1 0.0425 0.3396 0.8986 11.00000 0.05 0.26 Q15 1 0.1269 0.8142 1.0494 11.00000 0.05 0.25 Q16 1 0.4458 0.4477 0.7811 11.00000 0.05 0.25 Q17 1 0.2064 0.4212 0.8848 11.00000 0.05 0.25 Q18 1 0.1429 0.4176 1.1093 11.00000 0.05 0.25 Q19 1 0.4154 0.5807 1.0763 11.00000 0.05 0.25 Q20 1 -0.0087 0.3431 0.6848 11.00000 0.05 0.25