TITL 05src0094 in P-1 CELL 0.71073 10.9613 11.0481 11.1915 109.102 100.330 96.187 ZERR 2.00 0.0006 0.0008 0.0007 0.005 0.005 0.006 LATT 1 SFAC C H N O CL FE UNIT 54 48 4 4 6 2 MERG 2 OMIT -3.00 55.00 OMIT 1 4 1 OMIT -1 4 3 OMIT 0 -2 1 SHEL 7 0.77 omit 2 5 0 FMAP 2 PLAN 5 SIZE 0.20 0.25 0.40 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.037500 0.710100 FVAR 0.65395 MOLE 1 C1 1 0.341984 0.523401 0.735472 11.00000 0.01759 0.03516 = 0.03635 0.02224 0.00650 0.01042 AFIX 23 H1A 2 0.322661 0.598303 0.710117 11.00000 -1.20000 H1B 2 0.278735 0.503347 0.782455 11.00000 -1.20000 AFIX 0 C2 1 0.336026 0.406740 0.615758 11.00000 0.02507 0.03250 = 0.03433 0.01599 -0.00850 0.00335 AFIX 23 H2A 2 0.246995 0.368592 0.570685 11.00000 -1.20000 H2B 2 0.378499 0.433884 0.555304 11.00000 -1.20000 AFIX 0 C3 1 0.503354 0.668987 0.914075 11.00000 0.02993 0.02502 = 0.02145 0.01484 0.01298 0.01282 C4 1 0.628925 0.707341 1.001059 11.00000 0.03094 0.02132 = 0.01782 0.00836 0.01165 0.00776 C5 1 0.705712 0.615388 1.011367 11.00000 0.02442 0.01798 = 0.01388 0.00564 0.00769 0.00321 C6 1 0.829348 0.658560 1.098199 11.00000 0.02358 0.02325 = 0.01570 0.00655 0.00695 -0.00175 C7 1 0.908504 0.567923 1.108405 11.00000 0.02287 0.02787 = 0.02027 0.00742 0.00533 0.00039 AFIX 43 H7 2 0.879695 0.477977 1.059146 11.00000 -1.20000 AFIX 0 C8 1 1.026851 0.608832 1.189024 11.00000 0.02083 0.04579 = 0.02468 0.01385 0.00441 0.00060 AFIX 43 H8 2 1.079600 0.547208 1.194858 11.00000 -1.20000 AFIX 0 C9 1 1.069999 0.741362 1.262746 11.00000 0.02394 0.05207 = 0.02478 0.00688 0.00170 -0.01136 AFIX 43 H9 2 1.151555 0.769103 1.319030 11.00000 -1.20000 AFIX 0 C10 1 0.995326 0.830376 1.253874 11.00000 0.03646 0.03660 = 0.02432 -0.00110 0.00801 -0.01601 AFIX 43 H10 2 1.025678 0.919731 1.304672 11.00000 -1.20000 AFIX 0 C11 1 0.873161 0.792633 1.170425 11.00000 0.03320 0.02476 = 0.01935 0.00189 0.01201 -0.00567 C12 1 0.794334 0.882889 1.156561 11.00000 0.05010 0.01759 = 0.02715 0.00084 0.01681 -0.00211 AFIX 43 H12 2 0.823192 0.973181 1.204101 11.00000 -1.20000 AFIX 0 C13 1 0.678187 0.841746 1.076181 11.00000 0.04978 0.01876 = 0.02475 0.00698 0.01755 0.01039 AFIX 43 H13 2 0.627299 0.904619 1.069345 11.00000 -1.20000 AFIX 0 C14 1 0.412791 0.763374 0.933880 11.00000 0.04103 0.03609 = 0.02844 0.01456 0.01608 0.02396 AFIX 137 H14A 2 0.405553 0.800886 0.865309 11.00000 -1.50000 H14B 2 0.444095 0.833099 1.018739 11.00000 -1.50000 H14C 2 0.329854 0.717493 0.930467 11.00000 -1.50000 AFIX 0 C15 1 0.349308 0.186345 0.608005 11.00000 0.01698 0.02795 = 0.01515 0.00645 0.00482 -0.00214 C16 1 0.418474 0.089369 0.637167 11.00000 0.02292 0.02106 = 0.01510 0.00470 0.00645 -0.00187 C17 1 0.540837 0.122687 0.716217 11.00000 0.02308 0.01566 = 0.01438 0.00466 0.00666 -0.00077 C18 1 0.604963 0.021893 0.739917 11.00000 0.02887 0.01584 = 0.01661 0.00554 0.01150 0.00325 C19 1 0.727245 0.054109 0.820953 11.00000 0.03061 0.01766 = 0.01944 0.00750 0.00816 0.00616 AFIX 43 H19 2 0.767829 0.142621 0.860607 11.00000 -1.20000 AFIX 0 C20 1 0.787828 -0.041970 0.842731 11.00000 0.03891 0.02545 = 0.02397 0.01109 0.01187 0.01354 AFIX 43 H20 2 0.870159 -0.019521 0.897132 11.00000 -1.20000 AFIX 0 C21 1 0.728616 -0.173158 0.784958 11.00000 0.05074 0.02306 = 0.03218 0.01563 0.02513 0.01748 AFIX 43 H21 2 0.771015 -0.238981 0.800606 11.00000 -1.20000 AFIX 0 C22 1 0.610181 -0.206542 0.706271 11.00000 0.05131 0.01294 = 0.03168 0.00753 0.02641 0.00585 AFIX 43 H22 2 0.571422 -0.295653 0.667087 11.00000 -1.20000 AFIX 0 C23 1 0.544571 -0.110272 0.682399 11.00000 0.03717 0.01646 = 0.02252 0.00561 0.01813 0.00172 C24 1 0.420540 -0.140909 0.603511 11.00000 0.03875 0.01684 = 0.02681 0.00006 0.01304 -0.00753 AFIX 43 H24 2 0.378545 -0.228995 0.565002 11.00000 -1.20000 AFIX 0 C25 1 0.361792 -0.045690 0.582804 11.00000 0.02628 0.02649 = 0.02250 0.00182 0.00541 -0.00925 AFIX 43 H25 2 0.278833 -0.069487 0.529584 11.00000 -1.20000 AFIX 0 C26 1 0.218826 0.136345 0.520324 11.00000 0.02223 0.03598 = 0.02965 0.00904 -0.00347 -0.00491 AFIX 137 H26A 2 0.173822 0.209269 0.525811 11.00000 -1.50000 H26B 2 0.172458 0.073149 0.547797 11.00000 -1.50000 H26C 2 0.225612 0.094202 0.430521 11.00000 -1.50000 AFIX 0 N1 3 0.469255 0.556541 0.820454 11.00000 0.01853 0.02481 = 0.02229 0.01342 0.00697 0.00785 N2 3 0.398385 0.309306 0.653735 11.00000 0.01894 0.02495 = 0.02344 0.01103 -0.00250 0.00110 O1 4 0.671000 0.489466 0.947854 11.00000 0.02127 0.01643 = 0.01877 0.00577 0.00033 0.00338 O2 4 0.603244 0.242281 0.773309 11.00000 0.02029 0.01375 = 0.02381 0.00675 -0.00200 -0.00013 CL1 5 0.684596 0.466786 0.645993 11.00000 0.02358 0.01790 = 0.02275 0.00879 0.00707 0.00254 FE1 6 0.573768 0.407437 0.775207 11.00000 0.01505 0.01450 = 0.01765 0.00696 0.00108 0.00149 MOLE 2 C31 1 0.996180 0.355189 1.317338 11.00000 0.04555 0.05112 = 0.04562 0.01337 0.00966 -0.00940 AFIX 23 H31A 2 1.089265 0.366396 1.339940 11.00000 -1.20000 H31B 2 0.973884 0.440222 1.319410 11.00000 -1.20000 AFIX 0 CL31 5 0.939310 0.241106 1.159389 11.00000 0.05397 0.04766 = 0.05733 0.00558 -0.01066 0.01340 CL32 5 0.935813 0.309792 1.434078 11.00000 0.06339 0.07650 = 0.08479 0.04921 0.03518 0.01117 HKLF 4 REM 05src0094 in P-1 REM R1 = 0.0336 for 4701 Fo > 4sig(Fo) and 0.0455 for all 5641 data REM 318 parameters refined using 0 restraints END WGHT 0.0377 0.6955 REM Highest difference peak 0.528, deepest hole -0.593, 1-sigma level 0.062 Q1 1 0.9033 0.2584 1.3521 11.00000 0.05 0.53 Q2 1 0.9829 0.2655 1.1107 11.00000 0.05 0.52 Q3 1 0.8327 0.2789 1.1968 11.00000 0.05 0.33 Q4 1 0.5418 0.6506 1.1015 11.00000 0.05 0.31 Q5 1 0.8958 0.3649 1.4309 11.00000 0.05 0.30