TITL 05src0190 in P2(1)/c CELL 0.71073 8.4286 24.3617 16.8352 90.000 90.141 90.000 ZERR 8.00 0.0008 0.0019 0.0025 0.000 0.009 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O S UNIT 160 160 32 8 MERG 2 OMIT -3.00 55.00 OMIT -1 3 4 OMIT 0 4 2 OMIT -1 1 3 OMIT 1 6 0 OMIT 1 7 1 OMIT -1 1 4 OMIT -1 2 3 OMIT -1 0 4 OMIT 1 6 1 OMIT -1 2 5 OMIT 1 5 1 OMIT 3 18 0 FMAP 2 PLAN 10 SIZE 0.04 0.06 0.24 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.095300 FVAR 0.68519 MOLE 1 C1 1 0.454152 0.682760 0.325472 11.00000 0.02023 0.02106 = 0.02060 -0.00087 -0.00214 -0.00087 C2 1 0.465285 0.696069 0.246651 11.00000 0.02188 0.02428 = 0.02030 -0.00115 -0.00272 0.00175 AFIX 43 H2 2 0.557541 0.689226 0.215896 11.00000 -1.20000 AFIX 0 C3 1 0.326353 0.721057 0.214944 11.00000 0.02398 0.02477 = 0.01733 0.00121 -0.00230 0.00135 AFIX 43 H3 2 0.316963 0.732042 0.160993 11.00000 -1.20000 AFIX 0 C4 1 0.207719 0.727805 0.269174 11.00000 0.02111 0.02026 = 0.01863 0.00047 -0.00459 0.00040 C5 1 0.578332 0.656464 0.373967 11.00000 0.02110 0.01849 = 0.02065 -0.00113 -0.00578 0.00101 C6 1 0.564255 0.645226 0.455933 11.00000 0.02044 0.02527 = 0.01901 -0.00184 -0.00133 0.00005 C7 1 0.686771 0.619779 0.497637 11.00000 0.02456 0.02688 = 0.01718 0.00096 -0.00390 0.00038 AFIX 43 H7 2 0.674825 0.612256 0.552667 11.00000 -1.20000 AFIX 0 C8 1 0.825558 0.605420 0.459423 11.00000 0.02188 0.02017 = 0.02202 0.00025 -0.00693 0.00024 C9 1 0.845223 0.616348 0.378973 11.00000 0.02168 0.02861 = 0.02535 -0.00235 -0.00263 0.00260 AFIX 43 H9 2 0.940888 0.606892 0.352574 11.00000 -1.20000 AFIX 0 C10 1 0.721488 0.641435 0.338186 11.00000 0.02389 0.02548 = 0.01835 0.00062 -0.00162 0.00212 AFIX 43 H10 2 0.734765 0.648760 0.283178 11.00000 -1.20000 AFIX 0 C11 1 0.416758 0.660749 0.574413 11.00000 0.03244 0.04405 = 0.01814 -0.00011 0.00022 0.01250 AFIX 137 H11A 2 0.440751 0.624016 0.594907 11.00000 -1.50000 H11B 2 0.310029 0.671596 0.591221 11.00000 -1.50000 H11C 2 0.494429 0.687026 0.595258 11.00000 -1.50000 AFIX 0 C12 1 1.080407 0.563076 0.468304 11.00000 0.02529 0.03685 = 0.03415 0.00017 -0.00731 0.00934 AFIX 137 H12A 2 1.054121 0.539586 0.422885 11.00000 -1.50000 H12B 2 1.146039 0.542475 0.506070 11.00000 -1.50000 H12C 2 1.139006 0.595355 0.449774 11.00000 -1.50000 AFIX 0 C13 1 0.051112 0.753489 0.262614 11.00000 0.02139 0.01849 = 0.02135 -0.00024 -0.00565 0.00004 C14 1 -0.016307 0.770771 0.189614 11.00000 0.02386 0.01734 = 0.01959 0.00140 -0.00365 -0.00213 C15 1 -0.163803 0.795627 0.185961 11.00000 0.02583 0.02164 = 0.02289 0.00297 -0.00670 -0.00118 AFIX 43 H15 2 -0.205556 0.807153 0.136220 11.00000 -1.20000 AFIX 0 C16 1 -0.251078 0.803764 0.255072 11.00000 0.02174 0.01957 = 0.02958 -0.00006 -0.00660 0.00095 C17 1 -0.191070 0.786794 0.327536 11.00000 0.02534 0.03074 = 0.02302 0.00068 -0.00263 0.00289 AFIX 43 H17 2 -0.250441 0.791778 0.374883 11.00000 -1.20000 AFIX 0 C18 1 -0.041817 0.762242 0.329754 11.00000 0.02831 0.03012 = 0.01944 0.00259 -0.00430 0.00465 AFIX 43 H18 2 -0.001198 0.750846 0.379792 11.00000 -1.20000 AFIX 0 C19 1 0.013544 0.780096 0.048690 11.00000 0.02825 0.04539 = 0.01829 0.00927 -0.00772 -0.00199 AFIX 137 H19A 2 -0.086770 0.761531 0.036543 11.00000 -1.50000 H19B 2 0.091054 0.771930 0.007035 11.00000 -1.50000 H19C 2 -0.004162 0.819814 0.051216 11.00000 -1.50000 AFIX 0 C20 1 -0.491994 0.834236 0.313626 11.00000 0.02710 0.03265 = 0.03823 -0.00431 -0.00350 0.00774 AFIX 137 H20A 2 -0.514230 0.797614 0.334957 11.00000 -1.50000 H20B 2 -0.591958 0.852246 0.299200 11.00000 -1.50000 H20C 2 -0.436874 0.856168 0.353940 11.00000 -1.50000 AFIX 0 O1 3 0.424124 0.660180 0.489881 11.00000 0.02291 0.04455 = 0.01593 0.00250 -0.00117 0.00629 O2 3 0.938010 0.580248 0.506371 11.00000 0.02372 0.03069 = 0.02582 0.00234 -0.00650 0.00685 O3 3 0.072479 0.761199 0.123287 11.00000 0.02658 0.03367 = 0.01629 0.00434 -0.00387 0.00362 O4 3 -0.393997 0.829383 0.244643 11.00000 0.02199 0.03520 = 0.03417 0.00344 -0.00433 0.00760 S1 4 0.268107 0.701276 0.360576 11.00000 0.02021 0.02427 = 0.01604 0.00134 -0.00299 0.00216 MOLE 2 C21 1 0.300697 0.394034 0.891461 11.00000 0.02303 0.02173 = 0.01787 0.00078 -0.00092 0.00248 C22 1 0.183712 0.355069 0.885375 11.00000 0.02607 0.01861 = 0.02864 0.00164 -0.00237 0.00091 AFIX 43 H22 2 0.194857 0.319086 0.906409 11.00000 -1.20000 AFIX 0 C23 1 0.046431 0.372621 0.845629 11.00000 0.02341 0.01936 = 0.02775 0.00029 -0.00307 -0.00222 AFIX 43 H23 2 -0.043873 0.349861 0.838066 11.00000 -1.20000 AFIX 0 C24 1 0.054532 0.425898 0.818555 11.00000 0.02110 0.02107 = 0.02130 -0.00233 -0.00222 -0.00112 C25 1 0.456554 0.387200 0.929412 11.00000 0.02256 0.02318 = 0.01757 -0.00190 0.00028 0.00531 C26 1 0.501181 0.335917 0.961149 11.00000 0.02576 0.02450 = 0.02279 0.00169 -0.00112 0.00343 AFIX 43 H26 2 0.429424 0.306024 0.956329 11.00000 -1.20000 AFIX 0 C27 1 0.644429 0.327213 0.998895 11.00000 0.03043 0.03050 = 0.02377 0.00599 -0.00021 0.00548 AFIX 43 H27 2 0.670133 0.292014 1.019525 11.00000 -1.20000 AFIX 0 C28 1 0.750933 0.370615 1.006411 11.00000 0.02387 0.03793 = 0.02264 0.00198 -0.00305 0.00732 C29 1 0.713464 0.421921 0.975718 11.00000 0.02342 0.02912 = 0.02488 -0.00003 -0.00268 0.00069 AFIX 43 H29 2 0.786064 0.451559 0.980676 11.00000 -1.20000 AFIX 0 C30 1 0.567753 0.429471 0.937451 11.00000 0.02164 0.02382 = 0.02087 -0.00095 -0.00103 0.00190 C31 1 0.997746 0.403542 1.057757 11.00000 0.02937 0.04876 = 0.03400 -0.00154 -0.01431 0.00667 AFIX 137 H31A 2 1.032906 0.418010 1.006415 11.00000 -1.50000 H31B 2 1.089848 0.390459 1.087935 11.00000 -1.50000 H31C 2 0.944320 0.432651 1.087671 11.00000 -1.50000 AFIX 0 C32 1 0.635936 0.522795 0.906604 11.00000 0.02807 0.02414 = 0.03932 -0.00186 -0.00467 -0.00244 AFIX 137 H32A 2 0.663382 0.532970 0.961254 11.00000 -1.50000 H32B 2 0.590183 0.554592 0.879224 11.00000 -1.50000 H32C 2 0.731723 0.510809 0.878651 11.00000 -1.50000 AFIX 0 C33 1 -0.071755 0.454918 0.775001 11.00000 0.02317 0.02027 = 0.02162 -0.00267 -0.00149 0.00217 C34 1 -0.057106 0.508875 0.744519 11.00000 0.02085 0.02197 = 0.02219 -0.00137 -0.00300 -0.00133 C35 1 -0.180964 0.534244 0.705107 11.00000 0.02496 0.02175 = 0.02482 0.00215 -0.00391 -0.00060 AFIX 43 H35 2 -0.169177 0.570763 0.686233 11.00000 -1.20000 AFIX 0 C36 1 -0.323124 0.506270 0.693045 11.00000 0.02635 0.02351 = 0.02497 0.00090 -0.00910 0.00270 C37 1 -0.341918 0.453159 0.721708 11.00000 0.02240 0.02377 = 0.02957 -0.00234 -0.00536 -0.00112 AFIX 43 H37 2 -0.438762 0.433908 0.714011 11.00000 -1.20000 AFIX 0 C38 1 -0.216241 0.428879 0.761784 11.00000 0.02579 0.02124 = 0.02551 -0.00186 -0.00065 -0.00070 AFIX 43 H38 2 -0.229561 0.392564 0.781218 11.00000 -1.20000 AFIX 0 C39 1 0.107754 0.587811 0.725852 11.00000 0.03342 0.02660 = 0.05596 0.01391 -0.01367 -0.01243 AFIX 137 H39A 2 0.084216 0.588149 0.668819 11.00000 -1.50000 H39B 2 0.217595 0.599592 0.734580 11.00000 -1.50000 H39C 2 0.035600 0.612939 0.753358 11.00000 -1.50000 AFIX 0 C40 1 -0.576572 0.504087 0.631011 11.00000 0.02956 0.03589 = 0.06626 0.00358 -0.02501 0.00008 AFIX 137 H40A 2 -0.545531 0.472400 0.598730 11.00000 -1.50000 H40B 2 -0.648359 0.527611 0.600295 11.00000 -1.50000 H40C 2 -0.630624 0.491332 0.679065 11.00000 -1.50000 AFIX 0 O5 3 0.889721 0.358931 1.044955 11.00000 0.02707 0.04120 = 0.03644 0.00674 -0.01212 0.00635 O6 3 0.522742 0.478984 0.907602 11.00000 0.02510 0.02149 = 0.03540 0.00182 -0.00749 -0.00050 O7 3 0.087163 0.533606 0.756122 11.00000 0.02336 0.02127 = 0.03973 0.00667 -0.00981 -0.00559 O8 3 -0.438654 0.534518 0.652752 11.00000 0.02811 0.02800 = 0.04072 0.00532 -0.01586 -0.00015 S2 4 0.236821 0.454146 0.844984 11.00000 0.02105 0.01879 = 0.02604 0.00216 -0.00562 -0.00016 HKLF 4 1.0 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 1.00 0.00 REM 05src0190 in P2(1)/c REM R1 = 0.0464 for 3804 Fo > 4sig(Fo) and 0.0654 for all 4899 data REM 459 parameters refined using 0 restraints END WGHT 0.0547 0.2891 REM Highest difference peak 0.183, deepest hole -0.220, 1-sigma level 0.042 Q1 1 0.5005 0.6569 0.3565 11.00000 0.05 0.18 Q2 1 0.1613 0.4494 0.7795 11.00000 0.05 0.18 Q3 1 0.5847 0.6589 0.4134 11.00000 0.05 0.18 Q4 1 0.3869 0.7026 0.2362 11.00000 0.05 0.17 Q5 1 0.6394 0.5302 0.8161 11.00000 0.05 0.17 Q6 1 -0.2226 0.7577 0.0043 11.00000 0.05 0.17 Q7 1 0.2394 0.5005 0.8570 11.00000 0.05 0.17 Q8 1 0.7169 0.5997 0.4598 11.00000 0.05 0.16 Q9 1 0.4277 0.7013 0.5189 11.00000 0.05 0.16 Q10 1 0.5924 0.6327 0.3801 11.00000 0.05 0.16