TITL 2009src0404 in P-1 CELL 0.71073 10.1145 10.9859 15.0878 72.775 72.933 73.224 ZERR 2.00 0.0004 0.0005 0.0006 0.003 0.003 0.003 LATT 1 SFAC C H N O P CL UNIT 24 48 12 8 12 16 MERG 2 OMIT -3.00 55.00 OMIT -1 0 1 OMIT 0 0 2 FMAP 2 PLAN 20 SIZE 0.02 0.09 0.26 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.044200 0.739700 FVAR 0.11673 C5 1 0.030345 0.257126 0.313158 11.00000 0.02319 0.02616 = 0.02977 -0.00380 -0.01238 -0.00393 AFIX 23 H5A 2 0.094678 0.263980 0.249061 11.00000 -1.20000 H5B 2 -0.067434 0.297118 0.304398 11.00000 -1.20000 AFIX 0 MOLE 1 C1 1 0.023996 0.171894 0.713875 11.00000 0.01943 0.02813 = 0.02621 -0.00928 0.00348 -0.00991 AFIX 23 H1A 2 -0.015460 0.267225 0.697753 11.00000 -1.20000 H1B 2 -0.011377 0.138654 0.783007 11.00000 -1.20000 AFIX 0 C2 1 -0.023756 0.105483 0.658259 11.00000 0.02345 0.02416 = 0.02025 -0.00371 -0.00435 -0.00686 AFIX 23 H2A 2 0.026363 0.126943 0.590486 11.00000 -1.20000 H2B 2 -0.126545 0.140399 0.661828 11.00000 -1.20000 AFIX 0 C3 1 0.003608 -0.042594 0.694233 11.00000 0.02614 0.02491 = 0.01711 -0.00207 -0.00570 -0.00887 AFIX 23 H3A 2 0.106029 -0.076653 0.692520 11.00000 -1.20000 H3B 2 -0.048444 -0.063484 0.761585 11.00000 -1.20000 AFIX 0 C4 1 -0.039448 -0.113160 0.638437 11.00000 0.02341 0.02636 = 0.01776 -0.00357 -0.00574 -0.00653 AFIX 23 H4A 2 0.023181 -0.105067 0.573744 11.00000 -1.20000 H4B 2 -0.137864 -0.071257 0.631723 11.00000 -1.20000 AFIX 0 C6 1 0.067446 0.334785 0.365747 11.00000 0.02085 0.03072 = 0.03726 -0.01275 -0.01366 -0.00306 AFIX 23 H6A 2 0.051194 0.428313 0.332491 11.00000 -1.20000 H6B 2 0.006953 0.326504 0.431114 11.00000 -1.20000 AFIX 0 C7 1 0.569520 0.126266 0.224331 11.00000 0.02296 0.02686 = 0.02423 -0.00400 -0.00204 -0.01024 AFIX 23 H7A 2 0.504971 0.213338 0.212424 11.00000 -1.20000 H7B 2 0.549163 0.087476 0.293726 11.00000 -1.20000 AFIX 0 C8 1 0.546129 0.039331 0.171641 11.00000 0.02558 0.02847 = 0.01531 -0.00828 -0.00107 -0.00913 AFIX 23 H8A 2 0.611108 -0.047321 0.184502 11.00000 -1.20000 H8B 2 0.570505 0.077697 0.102312 11.00000 -1.20000 AFIX 0 C9 1 0.394876 0.021152 0.199526 11.00000 0.02098 0.03016 = 0.03457 -0.00949 -0.00612 -0.00954 AFIX 23 H9A 2 0.329851 0.107430 0.185158 11.00000 -1.20000 H9B 2 0.369519 -0.015546 0.269056 11.00000 -1.20000 AFIX 0 C10 1 0.374401 -0.069161 0.147344 11.00000 0.01818 0.02809 = 0.02372 -0.00532 -0.00251 -0.00999 AFIX 23 H10A 2 0.271591 -0.063385 0.158249 11.00000 -1.20000 H10B 2 0.410917 -0.037895 0.078099 11.00000 -1.20000 AFIX 0 C11 1 0.447438 -0.211186 0.177633 11.00000 0.02632 0.02717 = 0.03227 -0.00232 -0.01508 -0.00754 AFIX 23 H11A 2 0.548552 -0.216188 0.172748 11.00000 -1.20000 H11B 2 0.404220 -0.245097 0.245347 11.00000 -1.20000 AFIX 0 C12 1 0.561436 0.297999 -0.119113 11.00000 0.02149 0.03612 = 0.04077 -0.01572 -0.01324 -0.00512 AFIX 23 H12A 2 0.512890 0.389320 -0.142552 11.00000 -1.20000 H12B 2 0.515127 0.268089 -0.051407 11.00000 -1.20000 AFIX 0 N1 3 0.423471 0.191798 0.606272 11.00000 0.01855 0.02654 = 0.01692 -0.00344 -0.00516 -0.00442 N2 3 0.445718 0.266838 0.415135 11.00000 0.02210 0.03144 = 0.01257 -0.00673 -0.00312 -0.00929 N3 3 0.191892 0.327917 0.534944 11.00000 0.01859 0.02991 = 0.01909 -0.00480 -0.00584 -0.00206 N4 3 0.925502 0.240887 0.096378 11.00000 0.01775 0.03376 = 0.01870 -0.00082 -0.00871 -0.00400 N5 3 0.926372 0.325083 -0.092661 11.00000 0.01687 0.03428 = 0.01974 -0.00795 -0.00029 -0.00683 N6 3 0.677547 0.323691 0.040357 11.00000 0.01344 0.03796 = 0.01844 -0.00261 -0.00398 -0.00430 O1 4 0.181154 0.145818 0.690546 11.00000 0.02137 0.02124 = 0.02004 -0.00326 -0.00316 -0.00952 O2 4 0.218409 0.284069 0.369608 11.00000 0.01793 0.02109 = 0.02538 -0.00685 -0.01141 -0.00300 O3 4 0.717338 0.139289 0.190614 11.00000 0.02167 0.02643 = 0.02580 -0.00243 -0.00584 -0.01066 O4 4 0.713108 0.290114 -0.128758 11.00000 0.01996 0.02504 = 0.02447 -0.00815 -0.00757 -0.00703 P1 5 0.258399 0.254728 0.624305 11.00000 0.01799 0.01871 = 0.01668 -0.00416 -0.00397 -0.00424 P2 5 0.518934 0.214272 0.501884 11.00000 0.01652 0.02465 = 0.01955 -0.00763 -0.00322 -0.00696 P3 5 0.282938 0.335827 0.429259 11.00000 0.02184 0.02037 = 0.01638 -0.00202 -0.00570 -0.00819 P4 5 0.758436 0.266726 0.124253 11.00000 0.01655 0.02440 = 0.01588 -0.00197 -0.00419 -0.00637 P5 5 1.009884 0.262193 -0.010639 11.00000 0.01639 0.02809 = 0.02249 -0.00772 -0.00348 -0.00667 P6 5 0.758284 0.356818 -0.067550 11.00000 0.01792 0.02492 = 0.01642 -0.00423 -0.00517 -0.00617 CL1 6 0.217733 0.383919 0.705001 11.00000 0.02980 0.02482 = 0.02775 -0.01185 -0.00525 -0.00707 CL2 6 0.660542 0.047954 0.486691 11.00000 0.02075 0.03106 = 0.03914 -0.01512 -0.00514 -0.00204 CL3 6 0.648501 0.329611 0.490105 11.00000 0.02943 0.03727 = 0.03734 -0.01228 -0.00723 -0.01731 CL4 6 0.266079 0.526470 0.363362 11.00000 0.05050 0.02315 = 0.02977 0.00130 -0.01826 -0.01542 CL5 6 0.686851 0.391699 0.210965 11.00000 0.02896 0.02533 = 0.02494 -0.00777 -0.00391 -0.00894 CL6 6 1.154323 0.364263 -0.028791 11.00000 0.02603 0.04685 = 0.03391 -0.01263 -0.00449 -0.01830 CL7 6 1.136869 0.092034 -0.034348 11.00000 0.03048 0.03663 = 0.05437 -0.02051 -0.00703 0.00407 CL8 6 0.689604 0.548440 -0.121757 11.00000 0.03877 0.02397 = 0.03195 -0.00318 -0.01570 -0.00786 HKLF 4 REM 2009src0404 in P-1 REM R1 = 0.0592 for 4332 Fo > 4sig(Fo) and 0.1117 for all 6837 data REM 325 parameters refined using 0 restraints END WGHT 0.0428 0.8039 REM Highest difference peak 0.549, deepest hole -0.508, 1-sigma level 0.120 Q1 1 0.4614 0.2346 0.2566 11.00000 0.05 0.55 Q2 1 0.3382 0.1360 0.4309 11.00000 0.05 0.52 Q3 1 0.4778 0.3565 0.1354 11.00000 0.05 0.45 Q4 1 0.7409 0.3368 0.0037 11.00000 0.05 0.45 Q5 1 0.0230 0.2394 0.7311 11.00000 0.05 0.44 Q6 1 0.3489 0.4556 0.4468 11.00000 0.05 0.44 Q7 1 0.6033 0.0348 0.3128 11.00000 0.05 0.43 Q8 1 -0.1580 -0.0781 0.6204 11.00000 0.05 0.43 Q9 1 1.2776 -0.0478 0.0026 11.00000 0.05 0.42 Q10 1 0.9365 0.3988 0.0887 11.00000 0.05 0.42 Q11 1 1.1430 0.2997 0.0190 11.00000 0.05 0.42 Q12 1 0.2870 -0.2966 0.3166 11.00000 0.05 0.41 Q13 1 0.5942 0.0553 0.3958 11.00000 0.05 0.41 Q14 1 1.2392 0.2454 0.0127 11.00000 0.05 0.41 Q15 1 0.7877 0.2481 0.5036 11.00000 0.05 0.41 Q16 1 0.4639 0.0638 0.0673 11.00000 0.05 0.41 Q17 1 0.1933 0.1410 0.5458 11.00000 0.05 0.40 Q18 1 0.9906 0.3859 -0.0732 11.00000 0.05 0.40 Q19 1 0.4001 0.2036 -0.0550 11.00000 0.05 0.40 Q20 1 0.1759 0.4731 0.2366 11.00000 0.05 0.40