TITL 2009src0001 in P-1 CELL 0.71073 10.0998 10.2807 11.7549 100.067 100.429 103.216 ZERR 2.00 0.0002 0.0002 0.0003 0.002 0.001 0.002 LATT 1 SFAC C H B N O UNIT 44 70 2 4 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.03 0.10 0.19 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.020200 0.896800 FVAR 0.90129 MOLE 1 C3 1 0.232439 0.148508 0.752067 11.00000 0.02478 0.02364 = 0.02733 0.00514 0.01169 0.00793 C4 1 0.267551 0.304339 0.752774 11.00000 0.02016 0.02346 = 0.02628 0.00413 0.00877 0.00726 C6 1 0.135334 0.060035 0.636464 11.00000 0.03614 0.02800 = 0.03392 -0.00385 0.01427 0.00178 AFIX 137 H6A 2 0.099057 -0.032994 0.646820 11.00000 -1.50000 H6B 2 0.187046 0.056628 0.573534 11.00000 -1.50000 H6C 2 0.057331 0.099466 0.614551 11.00000 -1.50000 AFIX 0 C7 1 0.357605 0.093427 0.786050 11.00000 0.03395 0.03656 = 0.05178 0.01738 0.02058 0.01902 AFIX 137 H7A 2 0.412491 0.144728 0.865272 11.00000 -1.50000 H7B 2 0.415882 0.103834 0.728277 11.00000 -1.50000 H7C 2 0.325290 -0.003860 0.786551 11.00000 -1.50000 AFIX 0 C8 1 0.395620 0.390196 0.848612 11.00000 0.02085 0.03461 = 0.03400 -0.00018 0.00568 0.00100 AFIX 137 H8A 2 0.400724 0.487714 0.855667 11.00000 -1.50000 H8B 2 0.480079 0.372113 0.827088 11.00000 -1.50000 H8C 2 0.388386 0.365954 0.924687 11.00000 -1.50000 AFIX 0 C9 1 0.277287 0.338733 0.633565 11.00000 0.03019 0.03552 = 0.03177 0.01198 0.01378 0.01003 AFIX 137 H9A 2 0.187629 0.295732 0.576338 11.00000 -1.50000 H9B 2 0.350840 0.304238 0.604908 11.00000 -1.50000 H9C 2 0.299675 0.438427 0.642511 11.00000 -1.50000 AFIX 0 C10 1 -0.017018 0.261833 0.924515 11.00000 0.01600 0.01951 = 0.01867 0.00057 0.00161 0.00169 C11 1 -0.022454 0.187098 1.013152 11.00000 0.02307 0.02184 = 0.02284 0.00354 0.00291 0.00380 AFIX 43 H11 2 0.038206 0.129504 1.022598 11.00000 -1.20000 AFIX 0 C12 1 -0.113641 0.194665 1.087448 11.00000 0.02855 0.02917 = 0.02240 0.00674 0.00699 0.00163 AFIX 43 H12 2 -0.114364 0.143769 1.147559 11.00000 -1.20000 AFIX 0 C13 1 -0.203880 0.277032 1.073500 11.00000 0.02348 0.03539 = 0.02343 -0.00077 0.01067 0.00173 AFIX 43 H13 2 -0.266601 0.283254 1.124203 11.00000 -1.20000 AFIX 0 C14 1 -0.201980 0.350241 0.985090 11.00000 0.01967 0.02665 = 0.02521 -0.00177 0.00303 0.00604 AFIX 43 H14 2 -0.264917 0.405539 0.975140 11.00000 -1.20000 AFIX 0 C15 1 -0.110107 0.344566 0.910706 11.00000 0.01768 0.01846 = 0.01943 -0.00126 0.00098 0.00239 C16 1 -0.111728 0.423807 0.813990 11.00000 0.02239 0.01910 = 0.02066 -0.00003 0.00095 0.00670 AFIX 23 H16A 2 -0.172387 0.486139 0.824370 11.00000 -1.20000 H16B 2 -0.015963 0.480626 0.820862 11.00000 -1.20000 AFIX 0 C18 1 -0.129130 0.404420 0.604037 11.00000 0.01774 0.02202 = 0.02414 0.00642 0.00442 0.00257 AFIX 23 H18A 2 -0.026973 0.445894 0.621461 11.00000 -1.20000 H18B 2 -0.175921 0.479177 0.604011 11.00000 -1.20000 AFIX 0 C19 1 -0.176375 0.306478 0.483101 11.00000 0.02006 0.02968 = 0.02394 0.00489 0.00433 0.00295 AFIX 23 H19A 2 -0.158479 0.357879 0.421182 11.00000 -1.20000 H19B 2 -0.122197 0.237444 0.480461 11.00000 -1.20000 AFIX 0 C21 1 -0.365424 0.169902 0.551374 11.00000 0.02358 0.02735 = 0.02176 0.00860 -0.00041 -0.00280 AFIX 23 H21A 2 -0.324487 0.091330 0.553503 11.00000 -1.20000 H21B 2 -0.468424 0.134499 0.533800 11.00000 -1.20000 AFIX 0 C22 1 -0.313984 0.271247 0.670884 11.00000 0.01721 0.02782 = 0.02305 0.00885 0.00285 0.00299 AFIX 23 H22A 2 -0.362556 0.344702 0.671112 11.00000 -1.20000 H22B 2 -0.336382 0.223681 0.734114 11.00000 -1.20000 AFIX 0 C23 1 -0.412579 0.239100 0.357949 11.00000 0.02332 0.02145 = 0.01951 0.00190 0.00589 0.00475 C26 1 -0.658181 0.164954 0.251091 11.00000 0.02283 0.02590 = 0.02103 0.00677 0.00005 0.00801 C27 1 -0.636147 0.095899 0.133423 11.00000 0.03083 0.05137 = 0.02318 0.00158 0.00091 0.01383 AFIX 137 H27A 2 -0.549378 0.148693 0.118940 11.00000 -1.50000 H27B 2 -0.715006 0.091720 0.069274 11.00000 -1.50000 H27C 2 -0.629843 0.002728 0.136136 11.00000 -1.50000 AFIX 0 C28 1 -0.669412 0.309818 0.254678 11.00000 0.03170 0.02914 = 0.05404 0.01310 0.00438 0.01109 AFIX 137 H28A 2 -0.672468 0.352835 0.335077 11.00000 -1.50000 H28B 2 -0.754942 0.307585 0.198631 11.00000 -1.50000 H28C 2 -0.588099 0.362854 0.232648 11.00000 -1.50000 AFIX 0 C29 1 -0.786439 0.079774 0.280249 11.00000 0.02358 0.03620 = 0.03030 0.01090 -0.00015 0.00384 AFIX 137 H29A 2 -0.776475 -0.012738 0.280793 11.00000 -1.50000 H29B 2 -0.869888 0.074188 0.220186 11.00000 -1.50000 H29C 2 -0.795664 0.122941 0.358572 11.00000 -1.50000 AFIX 0 B1 3 0.092703 0.249045 0.848605 11.00000 0.01884 0.02005 = 0.01877 0.00212 0.00126 0.00439 N17 4 -0.163130 0.331854 0.695337 11.00000 0.01640 0.02004 = 0.01844 0.00255 0.00156 0.00287 N20 4 -0.325042 0.237472 0.459155 11.00000 0.02146 0.03145 = 0.02020 0.00849 0.00085 -0.00294 O2 5 0.150610 0.140266 0.842412 11.00000 0.02588 0.02506 = 0.02885 0.00870 0.01240 0.00979 O5 5 0.147499 0.342369 0.787578 11.00000 0.01996 0.02238 = 0.02867 0.00617 0.00943 0.00695 O24 5 -0.375372 0.299817 0.284306 11.00000 0.02801 0.03683 = 0.02312 0.01078 0.00699 0.00544 O25 5 -0.544104 0.164463 0.349518 11.00000 0.02146 0.02723 = 0.01994 0.00702 -0.00105 0.00202 HKLF 4 REM 2009src0001 in P-1 REM R1 = 0.0555 for 4127 Fo > 4sig(Fo) and 0.0740 for all 5193 data REM 269 parameters refined using 0 restraints END WGHT 0.0199 0.8990 REM Highest difference peak 0.265, deepest hole -0.251, 1-sigma level 0.048 Q1 1 0.2476 0.2214 0.7457 11.00000 0.05 0.27 Q2 1 0.0468 0.2736 0.9003 11.00000 0.05 0.22 Q3 1 -0.1209 0.3795 0.8622 11.00000 0.05 0.21 Q4 1 -0.0446 0.3151 0.9227 11.00000 0.05 0.20 Q5 1 0.0022 0.2539 0.9839 11.00000 0.05 0.19 Q6 1 -0.2381 0.3055 0.6805 11.00000 0.05 0.19 Q7 1 -0.1780 0.3334 1.0496 11.00000 0.05 0.19 Q8 1 0.0794 0.1068 1.0395 11.00000 0.05 0.19 Q9 1 -0.0841 0.2862 0.8919 11.00000 0.05 0.18 Q10 1 -0.1297 0.2641 1.0956 11.00000 0.05 0.18