TITL P-1 in P-1 CELL 0.71073 8.8804 14.1275 14.1255 91.749 107.376 107.382 ZERR 2.00 0.0002 0.0004 0.0003 0.002 0.002 0.001 LATT 1 SFAC C H N O P S NI UNIT 56 66 6 10 4 8 2 MERG 2 OMIT -3.00 55.00 OMIT 0 -1 1 OMIT 0 1 0 OMIT 0 0 1 OMIT 0 1 1 OMIT 0 -8 10 EQIV $1 -x-1, -y+1, -z-1 EQIV $2 -x-2, -y+1, -z-1 FREE C1S C1S_$1 FREE C2S C2S_$2 FREE N2 N2A FREE N2 C14A FREE C14 N2A FREE C14 C14A FREE C14 O2S FREE C14A O1S FREE O1S O2S FREE C14 H2AN FREE C14A H2N FMAP 2 PLAN 5 ACTA SIZE 0.23 0.12 0.07 BOND L.S. 6 TEMP -153.00 WGHT 0.038600 1.200500 EXTI 0.002116 FVAR 0.58268 MOLE 1 C1 1 -1.907289 0.087037 -0.695793 11.00000 0.02983 0.03224 = 0.02588 0.00117 0.00504 0.01290 C2 1 -1.957521 0.126552 -0.784933 11.00000 0.03792 0.03672 = 0.03631 0.00993 0.00652 0.01055 AFIX 43 H2 2 -1.878817 0.178695 -0.802695 11.00000 -1.20000 AFIX 0 C3 1 -2.119385 0.090654 -0.846871 11.00000 0.04142 0.04576 = 0.03568 0.01114 0.00256 0.01609 AFIX 43 H3 2 -2.152273 0.118634 -0.906920 11.00000 -1.20000 AFIX 0 C4 1 -2.235737 0.013891 -0.822825 11.00000 0.03038 0.03757 = 0.02734 -0.00391 0.00017 0.01412 C5 1 -2.189157 -0.026389 -0.735162 11.00000 0.03318 0.04466 = 0.02931 0.00294 0.01120 0.01272 AFIX 43 H5 2 -2.268374 -0.079046 -0.718356 11.00000 -1.20000 AFIX 0 C6 1 -2.024753 0.010923 -0.671499 11.00000 0.03375 0.04318 = 0.02596 0.00529 0.00471 0.01557 AFIX 43 H6 2 -1.992712 -0.016085 -0.610724 11.00000 -1.20000 AFIX 0 C7 1 -2.512634 -0.101939 -0.877738 11.00000 0.03077 0.05391 = 0.04379 -0.00999 0.00789 0.00955 AFIX 137 H7A 2 -2.469315 -0.158438 -0.871885 11.00000 -1.50000 H7B 2 -2.614809 -0.118675 -0.935344 11.00000 -1.50000 H7C 2 -2.537299 -0.087847 -0.816661 11.00000 -1.50000 AFIX 0 C8 1 -1.456327 0.294098 -0.607881 11.00000 0.04898 0.04261 = 0.07457 0.00831 0.00269 -0.00322 AFIX 137 H8A 2 -1.410029 0.294006 -0.535630 11.00000 -1.50000 H8B 2 -1.440298 0.363146 -0.622378 11.00000 -1.50000 H8C 2 -1.399294 0.263039 -0.642759 11.00000 -1.50000 AFIX 0 C9 1 -1.224906 0.181613 -0.370130 11.00000 0.03682 0.04133 = 0.03738 -0.00820 0.00334 0.00782 AFIX 43 H9 2 -1.294673 0.169456 -0.329272 11.00000 -1.20000 AFIX 0 C10 1 -1.077723 0.259216 -0.337419 11.00000 0.04258 0.05022 = 0.05267 -0.01322 -0.00305 0.00289 AFIX 43 H10 2 -1.047467 0.299047 -0.275072 11.00000 -1.20000 AFIX 0 C11 1 -0.974208 0.279499 -0.394304 11.00000 0.02759 0.05338 = 0.08408 -0.01463 -0.00111 0.00115 C12 1 -1.024306 0.219446 -0.484938 11.00000 0.03340 0.04820 = 0.08422 0.01168 0.02603 0.01027 AFIX 43 H12 2 -0.956446 0.230899 -0.526941 11.00000 -1.20000 AFIX 0 C13 1 -1.175501 0.142263 -0.513154 11.00000 0.03067 0.04027 = 0.04600 0.00414 0.01082 0.01121 AFIX 43 H13 2 -1.209377 0.101941 -0.575646 11.00000 -1.20000 AFIX 0 C14 1 -0.685895 0.374509 -0.373149 10.50000 0.04936 AFIX 13 H14 2 -0.697933 0.314034 -0.417087 10.50000 -1.20000 AFIX 0 C14A 1 -0.812179 0.374087 -0.373265 10.50000 0.04840 AFIX 13 H14A 2 -0.799201 0.417929 -0.312477 10.50000 -1.20000 AFIX 0 C15 1 -0.526016 0.394061 -0.279551 11.00000 0.02862 0.08642 = 0.05021 -0.01692 0.00262 -0.00077 C16 1 -0.421395 0.337321 -0.260085 11.00000 0.03948 0.05521 = 0.05019 -0.01486 0.00280 -0.00345 AFIX 43 H16 2 -0.450105 0.275689 -0.300754 11.00000 -1.20000 AFIX 0 C17 1 -0.274931 0.370361 -0.181365 11.00000 0.03603 0.03651 = 0.04269 -0.00813 0.00823 0.00081 AFIX 43 H17 2 -0.205697 0.329205 -0.168298 11.00000 -1.20000 AFIX 0 C18 1 -0.324720 0.513602 -0.142023 11.00000 0.03104 0.04381 = 0.04119 0.00450 0.01366 0.00874 AFIX 43 H18 2 -0.291606 0.575788 -0.101335 11.00000 -1.20000 AFIX 0 C19 1 -0.475298 0.485067 -0.219691 11.00000 0.03304 0.08494 = 0.04954 0.01136 0.01267 0.02449 AFIX 43 H19 2 -0.542813 0.527258 -0.231750 11.00000 -1.20000 AFIX 0 C20 1 -0.407055 0.304507 0.086904 11.00000 0.03208 0.02765 = 0.03084 -0.00006 0.01347 0.00438 C21 1 -0.457311 0.215264 0.126694 11.00000 0.03880 0.03789 = 0.03725 0.01010 0.01330 0.00658 AFIX 43 H21 2 -0.378846 0.197566 0.179045 11.00000 -1.20000 AFIX 0 C22 1 -0.619406 0.153375 0.090314 11.00000 0.04125 0.03539 = 0.04302 0.01393 0.01586 0.00189 AFIX 43 H22 2 -0.652047 0.093118 0.118019 11.00000 -1.20000 AFIX 0 C23 1 -0.736160 0.177066 0.014072 11.00000 0.02894 0.03103 = 0.03881 -0.00260 0.01600 -0.00005 C24 1 -0.689704 0.264959 -0.026495 11.00000 0.03217 0.03165 = 0.04155 0.00166 0.01177 0.00881 AFIX 43 H24 2 -0.768896 0.281913 -0.079036 11.00000 -1.20000 AFIX 0 C25 1 -0.524896 0.328256 0.010921 11.00000 0.03586 0.02730 = 0.04438 0.00584 0.01808 0.00659 AFIX 43 H25 2 -0.492822 0.388905 -0.016277 11.00000 -1.20000 AFIX 0 C26 1 -1.013266 0.122398 -0.102145 11.00000 0.02960 0.04344 = 0.05232 -0.01141 0.01042 0.00586 AFIX 137 H26A 2 -1.038888 0.182991 -0.087591 11.00000 -1.50000 H26B 2 -1.114961 0.064413 -0.119377 11.00000 -1.50000 H26C 2 -0.969574 0.129197 -0.158502 11.00000 -1.50000 AFIX 0 C27 1 0.043596 0.391544 0.293948 11.00000 0.04647 0.07193 = 0.04339 0.00854 -0.00628 0.00027 AFIX 137 H27A 2 0.100670 0.357915 0.261595 11.00000 -1.50000 H27B 2 0.059519 0.375040 0.362374 11.00000 -1.50000 H27C 2 0.089940 0.464090 0.295794 11.00000 -1.50000 AFIX 0 N1 3 -1.275623 0.121729 -0.457256 11.00000 0.02697 0.03266 = 0.03019 -0.00207 0.00389 0.00863 N2 3 -0.817652 0.350692 -0.332660 10.50000 0.06140 AFIX 3 H2N 2 -0.806154 0.378448 -0.273198 10.50000 -1.20000 AFIX 0 N2A 3 -0.683125 0.332578 -0.351617 10.50000 0.05929 AFIX 3 H2AN 2 -0.696020 0.273182 -0.380186 10.50000 -1.20000 AFIX 0 N3 3 -0.223993 0.457476 -0.121828 11.00000 0.02482 0.03017 = 0.03376 -0.00155 0.00783 0.00268 O1 4 -2.391989 -0.016510 -0.891209 11.00000 0.03086 0.05088 = 0.04005 0.00130 -0.00325 0.01283 O2 4 -1.633016 0.237999 -0.641744 11.00000 0.04411 0.03210 = 0.04585 0.00349 0.00253 0.00536 O3 4 -0.892409 0.108802 -0.016826 11.00000 0.03269 0.03962 = 0.04912 0.00218 0.01318 -0.00261 O4 4 -0.132619 0.358449 0.237955 11.00000 0.04290 0.04798 = 0.03208 0.00700 0.00706 0.00477 P1 5 -1.691586 0.124040 -0.621316 11.00000 0.02998 0.03162 = 0.02781 0.00082 0.00380 0.00919 P2 5 -0.191650 0.378818 0.123961 11.00000 0.02978 0.02803 = 0.03204 0.00116 0.00944 0.00301 S1 6 -1.569563 0.045925 -0.670359 11.00000 0.03153 0.04388 = 0.02462 0.00145 0.00592 0.01281 S2 6 -1.659150 0.112736 -0.476368 11.00000 0.03074 0.03644 = 0.02560 -0.00484 0.00260 0.01185 S3 6 -0.069726 0.329675 0.045906 11.00000 0.03152 0.02471 = 0.04339 0.00121 0.01336 0.00526 S4 6 0.159150 0.476314 -0.112728 11.00000 0.03156 0.02514 = 0.03631 -0.00454 0.01201 0.00264 NI1 7 -1.500000 0.000000 -0.500000 10.50000 0.02366 0.02896 = 0.02191 -0.00258 0.00262 0.00616 NI2 7 0.000000 0.500000 0.000000 10.50000 0.02306 0.02158 = 0.02916 -0.00268 0.00669 0.00193 MOLE 2 C1S 1 -0.593548 0.458407 -0.495247 10.50000 0.06866 0.09990 = 0.08285 0.00533 0.03160 0.01525 AFIX 33 H1S1 2 -0.596807 0.513890 -0.534946 10.50000 -1.50000 H1S2 2 -0.633599 0.395504 -0.540142 10.50000 -1.50000 H1S3 2 -0.478759 0.469393 -0.452443 10.50000 -1.50000 AFIX 0 C2S 1 -0.904928 0.495447 -0.458075 10.50000 0.07265 0.07875 = 0.09948 0.01037 0.02265 0.03165 AFIX 33 H2S1 2 -0.900267 0.535851 -0.512948 10.50000 -1.50000 H2S2 2 -0.865376 0.539666 -0.394772 10.50000 -1.50000 H2S3 2 -1.020139 0.452884 -0.469913 10.50000 -1.50000 AFIX 0 O1S 4 -0.698792 0.453153 -0.433718 10.50000 0.05461 0.08072 = 0.08461 0.02913 0.00774 0.01438 O2S 4 -0.800989 0.433871 -0.453084 10.50000 0.06076 0.08101 = 0.07348 0.02614 0.01665 0.01092 HKLF 4 REM P-1 in P-1 REM R1 = 0.0419 for 4807 Fo > 4sig(Fo) and 0.0756 for all 6837 data REM 412 parameters refined using 0 restraints END WGHT 0.0384 1.2054 REM Highest difference peak 0.643, deepest hole -0.425, 1-sigma level 0.077 Q1 1 -0.7935 0.3137 -0.4016 11.00000 0.05 0.64 Q2 1 -0.7121 0.4062 -0.3055 11.00000 0.05 0.59 Q3 1 -0.5562 0.4247 -0.2399 11.00000 0.05 0.48 Q4 1 -0.9501 0.2299 -0.4266 11.00000 0.05 0.38 Q5 1 -1.3070 0.1213 -0.6194 11.00000 0.05 0.36