TITL 2007src0196 in P2(1)/n CELL 0.71073 9.2979 18.4632 18.9798 90.000 99.325 90.000 ZERR 4.00 0.0005 0.0008 0.0009 0.000 0.003 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O P GA MO I UNIT 108 164 8 4 4 4 12 MERG 2 OMIT -3.00 55.00 OMIT 0 0 4 SHEL 7 0.84 DELU DFIX 1.31 0.14 P1 H1 FMAP 2 PLAN 10 SIZE 0.02 0.05 0.18 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.080600 91.191093 FVAR 0.20440 MOLE 1 C1 1 0.375113 0.152169 0.912186 11.00000 0.02520 0.03972 = 0.03897 0.00428 0.00469 -0.00090 C2 1 0.178871 0.046459 0.906688 11.00000 0.05087 0.02805 = 0.03727 -0.00560 -0.00129 -0.00074 C3 1 0.217849 0.031444 1.074445 11.00000 0.06203 0.03153 = 0.04109 0.01224 0.00758 -0.00086 AFIX 43 H3 2 0.165851 -0.012489 1.077173 11.00000 -1.20000 AFIX 0 C4 1 0.135518 0.092800 1.077779 11.00000 0.04495 0.04028 = 0.03563 0.01222 0.01114 -0.00314 AFIX 43 H4 2 0.035071 0.085537 1.079686 11.00000 -1.20000 AFIX 0 C5 1 0.183634 0.165713 1.078695 11.00000 0.04111 0.03253 = 0.02350 -0.00263 0.00249 0.00366 AFIX 43 H5 2 0.109376 0.201334 1.076800 11.00000 -1.20000 AFIX 0 C6 1 0.327154 0.192789 1.082045 11.00000 0.04912 0.03964 = 0.02946 -0.00161 -0.00682 -0.00804 AFIX 43 H6 2 0.340009 0.243473 1.089050 11.00000 -1.20000 AFIX 0 C7 1 0.449176 0.153201 1.076196 11.00000 0.03641 0.06186 = 0.03313 0.00806 -0.00835 -0.00926 AFIX 43 H7 2 0.535468 0.181184 1.078120 11.00000 -1.20000 AFIX 0 C8 1 0.469361 0.077636 1.067756 11.00000 0.03859 0.06910 = 0.04034 0.01682 -0.00542 0.01790 AFIX 43 H8 2 0.564233 0.062800 1.061369 11.00000 -1.20000 AFIX 0 C9 1 0.365224 0.021862 1.067720 11.00000 0.06761 0.04201 = 0.02890 0.01246 0.01021 0.01800 AFIX 43 H9 2 0.397563 -0.026393 1.062712 11.00000 -1.20000 AFIX 0 O1 3 0.427805 0.174909 0.866741 11.00000 0.03967 0.07918 = 0.04676 0.01787 0.01419 0.00114 O2 3 0.135049 0.012347 0.861413 11.00000 0.09704 0.04820 = 0.04412 -0.01560 0.00004 -0.00342 GA1 5 0.075317 0.196339 0.917155 11.00000 0.02505 0.02763 = 0.02743 0.00013 0.00111 0.00317 MO1 6 0.270416 0.111209 0.987725 11.00000 0.02838 0.02762 = 0.02558 0.00230 0.00233 0.00407 I1 7 0.132490 0.336068 0.948603 11.00000 0.03394 0.02526 = 0.04527 -0.00212 -0.00115 0.00049 I2 7 -0.188748 0.177538 0.953192 11.00000 0.02903 0.03288 = 0.05153 0.00354 0.01229 0.00214 I3 7 0.013100 0.201678 0.777400 11.00000 0.03863 0.05125 = 0.02605 0.00016 -0.00268 -0.00260 MOLE 2 C10 1 0.804999 0.452395 0.837922 11.00000 0.04320 0.01890 = 0.01924 -0.00124 0.00464 0.00886 AFIX 13 H10 2 0.896408 0.457510 0.873439 11.00000 -1.20000 AFIX 0 C11 1 0.731379 0.527497 0.835483 11.00000 0.03461 0.02572 = 0.05089 -0.00179 0.01280 -0.00451 AFIX 23 H11A 2 0.643271 0.527531 0.798379 11.00000 -1.20000 H11B 2 0.700686 0.537639 0.882070 11.00000 -1.20000 AFIX 0 C12 1 0.833615 0.585345 0.819272 11.00000 0.02666 0.02693 = 0.04708 0.00101 0.00657 -0.01163 AFIX 23 H12A 2 0.915845 0.589340 0.859348 11.00000 -1.20000 H12B 2 0.782044 0.632436 0.814298 11.00000 -1.20000 AFIX 0 C13 1 0.893174 0.568262 0.749674 11.00000 0.06202 0.03200 = 0.03166 0.00191 0.00692 -0.01077 AFIX 23 H13A 2 0.812620 0.571637 0.708731 11.00000 -1.20000 H13B 2 0.967277 0.604938 0.742726 11.00000 -1.20000 AFIX 0 C14 1 0.962109 0.492222 0.750768 11.00000 0.03303 0.04611 = 0.04803 -0.00417 0.01806 -0.00503 AFIX 23 H14A 2 0.989533 0.481623 0.703561 11.00000 -1.20000 H14B 2 1.051670 0.490761 0.786933 11.00000 -1.20000 AFIX 0 C15 1 0.855456 0.435393 0.768310 11.00000 0.03493 0.03198 = 0.02235 -0.00088 0.00318 0.00181 AFIX 23 H15A 2 0.770276 0.433567 0.729579 11.00000 -1.20000 H15B 2 0.902952 0.387251 0.771483 11.00000 -1.20000 AFIX 0 C16 1 0.542380 0.344460 0.814378 11.00000 0.03504 0.01913 = 0.03164 -0.00813 -0.00591 0.00238 AFIX 13 H16 2 0.490668 0.312675 0.844842 11.00000 -1.20000 AFIX 0 C17 1 0.583338 0.295191 0.753929 11.00000 0.03087 0.04328 = 0.02511 0.00124 -0.00083 0.01294 AFIX 23 H17A 2 0.634425 0.324211 0.721736 11.00000 -1.20000 H17B 2 0.649852 0.256231 0.775035 11.00000 -1.20000 AFIX 0 C18 1 0.446390 0.262171 0.711748 11.00000 0.04200 0.03443 = 0.03001 -0.00807 -0.00694 -0.00543 AFIX 23 H18A 2 0.403885 0.227640 0.742581 11.00000 -1.20000 H18B 2 0.472489 0.234756 0.670804 11.00000 -1.20000 AFIX 0 C19 1 0.332398 0.319462 0.684030 11.00000 0.03320 0.04325 = 0.01934 0.00521 -0.00661 -0.01628 AFIX 23 H19A 2 0.241689 0.295049 0.661535 11.00000 -1.20000 H19B 2 0.368540 0.348887 0.646947 11.00000 -1.20000 AFIX 0 C20 1 0.297947 0.369752 0.743785 11.00000 0.02336 0.04458 = 0.03927 0.00775 0.00075 -0.00060 AFIX 23 H20A 2 0.230226 0.408208 0.722610 11.00000 -1.20000 H20B 2 0.248497 0.341514 0.777206 11.00000 -1.20000 AFIX 0 C21 1 0.432900 0.404212 0.784577 11.00000 0.04148 0.03228 = 0.02708 -0.00269 -0.00777 0.01237 AFIX 23 H21A 2 0.407071 0.433577 0.824346 11.00000 -1.20000 H21B 2 0.477620 0.436642 0.752657 11.00000 -1.20000 AFIX 0 C22 1 0.655186 0.409349 0.957645 11.00000 0.03498 0.02416 = 0.02106 0.00162 0.00120 0.00753 AFIX 13 H22 2 0.580500 0.448583 0.947739 11.00000 -1.20000 AFIX 0 C23 1 0.588533 0.346929 0.996326 11.00000 0.04840 0.03315 = 0.02853 -0.01344 0.01270 -0.01566 AFIX 23 H23A 2 0.500171 0.328428 0.965390 11.00000 -1.20000 H23B 2 0.659552 0.306709 1.005322 11.00000 -1.20000 AFIX 0 C24 1 0.548719 0.372702 1.066938 11.00000 0.05505 0.06227 = 0.02498 -0.00601 0.01711 -0.01021 AFIX 23 H24A 2 0.469693 0.409036 1.057191 11.00000 -1.20000 H24B 2 0.511202 0.331137 1.091474 11.00000 -1.20000 AFIX 0 C25 1 0.676626 0.405844 1.115895 11.00000 0.05073 0.03953 = 0.01928 -0.00019 0.00656 0.01215 AFIX 23 H25A 2 0.643991 0.425174 1.159329 11.00000 -1.20000 H25B 2 0.751869 0.368479 1.130618 11.00000 -1.20000 AFIX 0 C26 1 0.739665 0.466199 1.076663 11.00000 0.04025 0.05903 = 0.01702 0.00491 0.00056 0.00184 AFIX 23 H26A 2 0.824899 0.487176 1.108059 11.00000 -1.20000 H26B 2 0.665852 0.504907 1.065361 11.00000 -1.20000 AFIX 0 C27 1 0.786502 0.439973 1.007864 11.00000 0.05512 0.03803 = 0.02114 -0.00708 0.00666 -0.01616 AFIX 23 H27A 2 0.862001 0.402010 1.018846 11.00000 -1.20000 H27B 2 0.829044 0.480740 0.984312 11.00000 -1.20000 AFIX 0 P1 4 0.702686 0.380233 0.872960 11.00000 0.02933 0.03069 = 0.02382 -0.00162 -0.00046 -0.00095 H1 2 0.800832 0.320484 0.876208 11.00000 0.02780 HKLF 4 REM 2007src0196 in P2(1)/n REM R1 = 0.0731 for 4422 Fo > 4sig(Fo) and 0.0947 for all 5554 data REM 320 parameters refined using 145 restraints END WGHT 0.0807 91.1760 REM Highest difference peak 2.559, deepest hole -1.340, 1-sigma level 0.290 Q1 1 0.9260 0.2709 0.8892 11.00000 0.05 2.56 Q2 1 0.3025 0.2568 1.0536 11.00000 0.05 1.22 Q3 1 0.7069 0.4203 0.9963 11.00000 0.05 1.20 Q4 1 0.1678 0.3756 0.9193 11.00000 0.05 1.20 Q5 1 -0.0204 0.2343 0.7557 11.00000 0.05 1.19 Q6 1 0.1876 0.3675 0.9338 11.00000 0.05 1.17 Q7 1 -0.2038 0.1360 0.9675 11.00000 0.05 1.11 Q8 1 0.9441 0.3546 0.8634 11.00000 0.05 1.05 Q9 1 0.0800 0.1337 0.9070 11.00000 0.05 1.04 Q10 1 0.7681 0.7110 0.7983 11.00000 0.05 1.02