TITL 2006src0966p-1 in P-1 CELL 0.71073 9.4791 10.2283 11.4144 88.423 78.172 79.694 ZERR 2.00 0.0002 0.0002 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H N P CL UNIT 32 50 10 6 6 MERG 2 OMIT -3.00 55.00 OMIT 1 0 0 OMIT 0 0 1 OMIT 0 1 0 OMIT 1 1 1 FMAP 2 PLAN 10 SIZE 0.14 0.21 0.28 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.034000 1.169600 FVAR 0.81840 C1 1 0.462405 1.051980 0.758164 11.00000 0.01589 0.01629 = 0.01658 0.00077 -0.00088 -0.00182 C2 1 0.488987 1.125766 0.850754 11.00000 0.02397 0.02507 = 0.01828 0.00185 -0.00761 -0.00577 AFIX 43 H2 2 0.506300 1.083040 0.922719 11.00000 -1.20000 AFIX 0 C3 1 0.490058 1.260418 0.837579 11.00000 0.02592 0.02124 = 0.02251 -0.00461 -0.00605 -0.00421 AFIX 43 H3 2 0.505520 1.310508 0.901211 11.00000 -1.20000 AFIX 0 C4 1 0.468446 1.322568 0.730913 11.00000 0.02742 0.01653 = 0.02479 0.00009 -0.00234 -0.00594 AFIX 43 H4 2 0.472298 1.414470 0.720991 11.00000 -1.20000 AFIX 0 C5 1 0.441401 1.250868 0.639437 11.00000 0.02634 0.02079 = 0.01774 0.00452 -0.00375 -0.00427 AFIX 43 H5 2 0.422937 1.294290 0.568054 11.00000 -1.20000 AFIX 0 C6 1 0.441217 1.115270 0.651874 11.00000 0.02361 0.02157 = 0.01818 -0.00031 -0.00481 -0.00638 AFIX 43 H6 2 0.426586 1.065582 0.587641 11.00000 -1.20000 AFIX 0 C7 1 0.759432 0.853458 0.705980 11.00000 0.02010 0.02353 = 0.02675 0.00101 -0.00176 -0.00607 AFIX 23 H7A 2 0.839273 0.853564 0.749910 11.00000 -1.20000 H7B 2 0.731289 0.944903 0.677638 11.00000 -1.20000 AFIX 0 C8 1 0.815078 0.759961 0.598532 11.00000 0.02755 0.03999 = 0.02346 -0.00548 0.00155 -0.01165 AFIX 23 H8A 2 0.739529 0.767381 0.549144 11.00000 -1.20000 H8B 2 0.903954 0.785973 0.548631 11.00000 -1.20000 AFIX 0 C9 1 0.850637 0.618018 0.638172 11.00000 0.02915 0.03231 = 0.04988 -0.01665 0.00315 -0.00208 AFIX 23 H9A 2 0.934237 0.608032 0.679326 11.00000 -1.20000 H9B 2 0.879189 0.558109 0.567370 11.00000 -1.20000 AFIX 0 C10 1 0.717380 0.579451 0.723186 11.00000 0.03162 0.01972 = 0.06062 -0.00068 -0.00360 -0.00310 AFIX 23 H10A 2 0.637547 0.579406 0.679236 11.00000 -1.20000 H10B 2 0.743969 0.488625 0.753446 11.00000 -1.20000 AFIX 0 C11 1 0.664406 0.676901 0.828210 11.00000 0.02129 0.02480 = 0.03180 0.01068 -0.00483 -0.00336 AFIX 23 H11A 2 0.575147 0.653223 0.879540 11.00000 -1.20000 H11B 2 0.740639 0.669430 0.876942 11.00000 -1.20000 AFIX 0 C12 1 -0.051182 0.790217 1.038512 11.00000 0.01859 0.03975 = 0.02519 -0.00455 -0.00091 -0.01073 AFIX 23 H12A 2 -0.058910 0.745770 0.964705 11.00000 -1.20000 H12B 2 -0.133964 0.865705 1.056603 11.00000 -1.20000 AFIX 0 C13 1 -0.062059 0.692217 1.141602 11.00000 0.03008 0.03663 = 0.03076 -0.00329 0.00691 -0.01750 AFIX 23 H13A 2 0.011337 0.610531 1.118642 11.00000 -1.20000 H13B 2 -0.160435 0.667338 1.158034 11.00000 -1.20000 AFIX 0 C14 1 -0.035821 0.752357 1.254767 11.00000 0.03408 0.03337 = 0.02249 0.00255 0.00440 -0.00880 AFIX 23 H14A 2 -0.034244 0.684113 1.317921 11.00000 -1.20000 H14B 2 -0.117119 0.826431 1.284278 11.00000 -1.20000 AFIX 0 C15 1 0.109296 0.803826 1.229802 11.00000 0.03024 0.02868 = 0.01886 0.00036 -0.00395 -0.00205 AFIX 23 H15A 2 0.119631 0.849479 1.302137 11.00000 -1.20000 H15B 2 0.191562 0.727971 1.211054 11.00000 -1.20000 AFIX 0 C16 1 0.116148 0.899936 1.125324 11.00000 0.02351 0.01920 = 0.01790 -0.00386 -0.00214 -0.00193 AFIX 23 H16A 2 0.042619 0.981445 1.148692 11.00000 -1.20000 H16B 2 0.214137 0.925594 1.106465 11.00000 -1.20000 AFIX 0 N1 3 0.356669 0.851634 0.901785 11.00000 0.01857 0.01844 = 0.01395 0.00029 -0.00252 -0.00484 N2 3 0.154077 0.778380 0.789389 11.00000 0.02044 0.02887 = 0.01557 -0.00084 -0.00263 -0.00762 N3 3 0.416423 0.823138 0.660223 11.00000 0.02463 0.02061 = 0.01432 -0.00245 -0.00077 -0.00716 N4 3 0.631808 0.814390 0.788427 11.00000 0.01834 0.02097 = 0.02311 0.00444 -0.00208 -0.00383 N5 3 0.088111 0.841011 1.017893 11.00000 0.01689 0.02160 = 0.01419 -0.00103 -0.00074 -0.00461 P1 4 0.462225 0.878003 0.777084 11.00000 0.01870 0.01454 = 0.01458 0.00031 -0.00083 -0.00365 P2 4 0.220125 0.782153 0.907468 11.00000 0.01752 0.01515 = 0.01337 -0.00062 -0.00128 -0.00335 P3 4 0.261200 0.787937 0.665201 11.00000 0.02470 0.01682 = 0.01348 -0.00141 -0.00308 -0.00579 CL1 5 0.286582 0.582561 0.944727 11.00000 0.03119 0.01464 = 0.02944 0.00077 -0.00031 -0.00243 CL2 5 0.284932 0.618305 0.571297 11.00000 0.04146 0.02481 = 0.02643 -0.01011 0.00102 -0.01414 CL3 5 0.151262 0.916327 0.563313 11.00000 0.03585 0.03329 = 0.02594 0.00704 -0.01441 -0.00701 HKLF 4 REM 2006src0966p-1 in P-1 REM R1 = 0.0316 for 3748 Fo > 4sig(Fo) and 0.0368 for all 4189 data REM 244 parameters refined using 0 restraints END WGHT 0.0320 1.2012 REM Highest difference peak 0.557, deepest hole -0.527, 1-sigma level 0.065 Q1 1 0.0614 0.9252 0.5859 11.00000 0.05 0.56 Q2 1 0.9029 0.6329 0.7086 11.00000 0.05 0.48 Q3 1 0.7982 0.6249 0.8137 11.00000 0.05 0.44 Q4 1 0.2134 0.6534 0.5331 11.00000 0.05 0.44 Q5 1 0.7181 0.7988 0.6350 11.00000 0.05 0.44 Q6 1 0.6033 0.7783 0.7354 11.00000 0.05 0.44 Q7 1 0.4220 0.8622 0.7233 11.00000 0.05 0.43 Q8 1 0.4704 0.9804 0.7591 11.00000 0.05 0.33 Q9 1 0.8640 0.7043 0.6255 11.00000 0.05 0.29 Q10 1 0.3514 0.8510 0.6388 11.00000 0.05 0.27