TITL 2007src0927 in P2(1) CELL 0.71073 9.6827 22.3776 16.0124 90.000 91.846 90.000 ZERR 8.00 0.0001 0.0002 0.0002 0.000 0.001 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O P CL UNIT 80 120 40 8 24 24 MERG 2 OMIT -3.00 55.00 OMIT 0 4 0 OMIT 0 -4 14 TWIN FMAP 2 PLAN 20 SIZE 0.04 0.06 0.20 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.019700 2.310600 BASF 0.43600 FVAR 0.38089 C1 1 1.039598 0.238003 0.232283 11.00000 0.04463 0.01917 = 0.03781 0.00078 0.00094 -0.00166 AFIX 137 H1A 2 0.944647 0.252753 0.225175 11.00000 -1.50000 H1B 2 1.082684 0.236435 0.177779 11.00000 -1.50000 H1C 2 1.092507 0.264956 0.269429 11.00000 -1.50000 AFIX 0 C2 1 0.976306 0.175935 0.351960 11.00000 0.02777 0.03438 = 0.02096 -0.00727 0.00104 0.00326 AFIX 23 H2A 2 0.875266 0.182055 0.345489 11.00000 -1.20000 H2B 2 1.014644 0.208920 0.386775 11.00000 -1.20000 AFIX 0 C3 1 1.003767 0.117519 0.395713 11.00000 0.02894 0.03783 = 0.01430 -0.00116 0.00194 0.00314 AFIX 23 H3A 2 1.104645 0.112397 0.405034 11.00000 -1.20000 H3B 2 0.960814 0.118217 0.450980 11.00000 -1.20000 AFIX 0 C4 1 0.947460 0.065553 0.346048 11.00000 0.03193 0.03110 = 0.01960 0.00241 0.00317 -0.00604 AFIX 23 H4A 2 0.969403 0.027805 0.375867 11.00000 -1.20000 H4B 2 0.845711 0.068971 0.339816 11.00000 -1.20000 AFIX 0 C5 1 0.658581 0.124400 -0.063399 11.00000 0.01865 0.03589 = 0.01754 0.00547 -0.00351 -0.01022 C6 1 0.726948 0.106122 -0.131985 11.00000 0.02746 0.03091 = 0.03108 -0.00284 -0.00347 0.00484 AFIX 43 H6 2 0.815201 0.087742 -0.126385 11.00000 -1.20000 AFIX 0 C7 1 0.663712 0.115136 -0.211041 11.00000 0.03756 0.04153 = 0.02271 -0.00506 0.00153 0.00075 AFIX 43 H7 2 0.710012 0.103148 -0.259699 11.00000 -1.20000 AFIX 0 C8 1 0.536228 0.140983 -0.218654 11.00000 0.03099 0.04119 = 0.01914 0.00298 -0.00657 -0.00364 AFIX 43 H8 2 0.493278 0.146348 -0.272310 11.00000 -1.20000 AFIX 0 C9 1 0.470391 0.159188 -0.148361 11.00000 0.02407 0.08200 = 0.03275 -0.00542 -0.00748 0.01265 AFIX 43 H9 2 0.382100 0.177539 -0.153917 11.00000 -1.20000 AFIX 0 C10 1 0.531044 0.151178 -0.068844 11.00000 0.02448 0.09505 = 0.02250 -0.00344 0.00067 0.00454 AFIX 43 H10 2 0.485618 0.163823 -0.020193 11.00000 -1.20000 AFIX 0 C11 1 0.592655 0.287737 0.381737 11.00000 0.03968 0.02832 = 0.02808 -0.00169 0.00154 -0.01584 AFIX 137 H11A 2 0.685351 0.271142 0.391859 11.00000 -1.50000 H11B 2 0.544897 0.290187 0.434666 11.00000 -1.50000 H11C 2 0.600098 0.327793 0.357552 11.00000 -1.50000 AFIX 0 C12 1 0.579016 0.244674 0.241091 11.00000 0.02335 0.03157 = 0.01940 0.00422 0.00538 -0.00393 AFIX 23 H12A 2 0.670399 0.225161 0.248213 11.00000 -1.20000 H12B 2 0.593874 0.285446 0.219127 11.00000 -1.20000 AFIX 0 C13 1 0.490685 0.209448 0.178552 11.00000 0.02289 0.03756 = 0.01115 0.00475 0.00135 -0.00129 AFIX 23 H13A 2 0.401747 0.230431 0.168259 11.00000 -1.20000 H13B 2 0.538408 0.207020 0.124901 11.00000 -1.20000 AFIX 0 C14 1 0.463201 0.147002 0.210248 11.00000 0.02752 0.03091 = 0.01433 -0.00575 0.00096 0.00188 AFIX 23 H14A 2 0.409824 0.124359 0.167013 11.00000 -1.20000 H14B 2 0.552196 0.126107 0.220744 11.00000 -1.20000 AFIX 0 C15 1 0.157755 0.156887 0.632253 11.00000 0.01434 0.03037 = 0.01402 0.00114 0.00085 -0.00317 C16 1 0.182970 0.100367 0.663435 11.00000 0.02944 0.02738 = 0.02283 0.00172 0.00624 -0.00022 AFIX 43 H16 2 0.226820 0.071023 0.630587 11.00000 -1.20000 AFIX 0 C17 1 0.143011 0.087284 0.743663 11.00000 0.03252 0.03787 = 0.03188 0.01049 0.00866 -0.00050 AFIX 43 H17 2 0.160609 0.048815 0.766733 11.00000 -1.20000 AFIX 0 C18 1 0.077851 0.130007 0.789910 11.00000 0.02813 0.04929 = 0.01934 0.00473 0.00493 -0.00373 AFIX 43 H18 2 0.050251 0.120814 0.844840 11.00000 -1.20000 AFIX 0 C19 1 0.052137 0.186270 0.757131 11.00000 0.02596 0.04610 = 0.02443 -0.00853 0.00717 0.00210 AFIX 43 H19 2 0.006178 0.215266 0.789496 11.00000 -1.20000 AFIX 0 C20 1 0.092981 0.200654 0.677339 11.00000 0.02035 0.03090 = 0.02912 -0.00009 0.00323 0.00380 AFIX 43 H20 2 0.076891 0.239318 0.654535 11.00000 -1.20000 AFIX 0 C21 1 -0.257898 0.278934 0.723512 11.00000 0.03268 0.03165 = 0.04866 -0.00358 -0.00010 -0.00847 AFIX 137 H21A 2 -0.268192 0.242905 0.757542 11.00000 -1.50000 H21B 2 -0.202474 0.269617 0.675052 11.00000 -1.50000 H21C 2 -0.349297 0.293118 0.704373 11.00000 -1.50000 AFIX 0 C22 1 -0.265915 0.340194 0.849433 11.00000 0.02557 0.04703 = 0.02101 0.00941 0.00228 -0.00519 AFIX 23 H22A 2 -0.283876 0.302902 0.880527 11.00000 -1.20000 H22B 2 -0.356274 0.357797 0.832343 11.00000 -1.20000 AFIX 0 C23 1 -0.188539 0.383595 0.906672 11.00000 0.02561 0.06493 = 0.01463 -0.00064 0.00216 0.00130 AFIX 23 H23A 2 -0.245696 0.392649 0.955248 11.00000 -1.20000 H23B 2 -0.102009 0.364574 0.927876 11.00000 -1.20000 AFIX 0 C24 1 -0.153985 0.441076 0.862990 11.00000 0.02602 0.04647 = 0.02328 -0.01325 -0.00368 0.00667 AFIX 23 H24A 2 -0.240628 0.461364 0.844673 11.00000 -1.20000 H24B 2 -0.103619 0.467825 0.902682 11.00000 -1.20000 AFIX 0 C25 1 0.150097 0.408358 0.451091 11.00000 0.01757 0.03754 = 0.01498 -0.00163 -0.00079 -0.00694 C26 1 0.233855 0.367007 0.413712 11.00000 0.02611 0.03934 = 0.02432 0.00041 0.00277 0.00254 AFIX 43 H26 2 0.264479 0.332313 0.443058 11.00000 -1.20000 AFIX 0 C27 1 0.272473 0.377358 0.331845 11.00000 0.02611 0.06243 = 0.02893 -0.00752 0.00884 -0.00443 AFIX 43 H27 2 0.329783 0.349504 0.304592 11.00000 -1.20000 AFIX 0 C28 1 0.227178 0.428238 0.290440 11.00000 0.02632 0.07062 = 0.02224 0.00349 0.00399 -0.00948 AFIX 43 H28 2 0.254673 0.435597 0.234958 11.00000 -1.20000 AFIX 0 C29 1 0.142241 0.468404 0.329247 11.00000 0.03120 0.05172 = 0.02772 0.01118 -0.00406 -0.01138 AFIX 43 H29 2 0.110773 0.502997 0.299980 11.00000 -1.20000 AFIX 0 C30 1 0.102488 0.458814 0.410264 11.00000 0.02257 0.03457 = 0.02882 -0.00060 0.00245 -0.00449 AFIX 43 H30 2 0.043809 0.486333 0.437105 11.00000 -1.20000 AFIX 0 C31 1 -0.728687 0.325283 0.841831 11.00000 0.05780 0.02058 = 0.03162 -0.00040 -0.00488 -0.00397 AFIX 137 H31A 2 -0.769240 0.298717 0.799010 11.00000 -1.50000 H31B 2 -0.782895 0.323025 0.892374 11.00000 -1.50000 H31C 2 -0.633350 0.312947 0.855022 11.00000 -1.50000 AFIX 0 C32 1 -0.662835 0.391913 0.729077 11.00000 0.02817 0.03162 = 0.02009 -0.00459 -0.00130 0.00511 AFIX 23 H32A 2 -0.703887 0.361902 0.690225 11.00000 -1.20000 H32B 2 -0.563206 0.382754 0.736759 11.00000 -1.20000 AFIX 0 C33 1 -0.679556 0.453819 0.690806 11.00000 0.03356 0.03008 = 0.01846 0.00000 0.00078 0.00137 AFIX 23 H33A 2 -0.629479 0.455461 0.637918 11.00000 -1.20000 H33B 2 -0.778626 0.461267 0.677520 11.00000 -1.20000 AFIX 0 C34 1 -0.624698 0.502293 0.749253 11.00000 0.03355 0.02509 = 0.02386 0.00168 0.00107 -0.00294 AFIX 23 H34A 2 -0.525286 0.495618 0.762394 11.00000 -1.20000 H34B 2 -0.635384 0.541915 0.722310 11.00000 -1.20000 AFIX 0 C35 1 -0.368386 0.445444 1.149507 11.00000 0.01748 0.02444 = 0.02075 0.00285 -0.00041 -0.00939 C36 1 -0.437760 0.474115 1.211715 11.00000 0.02015 0.03972 = 0.02680 -0.00822 0.00195 -0.00390 AFIX 43 H36 2 -0.518317 0.497150 1.199507 11.00000 -1.20000 AFIX 0 C37 1 -0.384952 0.467961 1.293351 11.00000 0.03442 0.05283 = 0.02447 -0.01091 0.00618 -0.01803 AFIX 43 H37 2 -0.431769 0.486486 1.337705 11.00000 -1.20000 AFIX 0 C38 1 -0.267257 0.435857 1.311067 11.00000 0.04169 0.04733 = 0.01862 0.00581 -0.00562 -0.02241 AFIX 43 H38 2 -0.232626 0.432665 1.367076 11.00000 -1.20000 AFIX 0 C39 1 -0.198555 0.407943 1.246904 11.00000 0.02925 0.03586 = 0.03357 0.00707 -0.01110 -0.00854 AFIX 43 H39 2 -0.116705 0.385787 1.259174 11.00000 -1.20000 AFIX 0 C40 1 -0.248994 0.412289 1.164939 11.00000 0.01935 0.03350 = 0.02716 -0.00102 -0.00021 -0.00292 AFIX 43 H40 2 -0.203160 0.393137 1.120707 11.00000 -1.20000 AFIX 0 N1 3 1.136383 0.118380 0.141633 11.00000 0.01968 0.02744 = 0.01853 -0.00197 0.00011 0.00010 N2 3 0.977197 0.129171 -0.000583 11.00000 0.02047 0.03069 = 0.01650 -0.00029 0.00246 -0.00361 N3 3 0.860087 0.130585 0.151174 11.00000 0.01688 0.03337 = 0.01781 0.00346 0.00022 -0.00186 N4 3 1.038035 0.178019 0.268847 11.00000 0.02887 0.01945 = 0.02031 -0.00174 0.00082 -0.00118 N5 3 1.008374 0.064569 0.263070 11.00000 0.03837 0.01594 = 0.01901 -0.00279 0.00182 -0.00155 N6 3 0.580961 0.149590 0.407656 11.00000 0.02254 0.02698 = 0.01569 0.00141 0.00330 0.00408 N7 3 0.454409 0.140670 0.556412 11.00000 0.01964 0.02581 = 0.01578 0.00405 0.00078 -0.00104 N8 3 0.334528 0.204388 0.428846 11.00000 0.01957 0.02473 = 0.01691 0.00313 0.00132 0.00304 N9 3 0.513872 0.248768 0.323280 11.00000 0.02559 0.02082 = 0.01601 0.00180 0.00195 -0.00437 N10 3 0.385538 0.148383 0.287903 11.00000 0.02110 0.02365 = 0.01718 -0.00005 -0.00036 -0.00288 N11 3 -0.269757 0.415573 0.675761 11.00000 0.02176 0.03273 = 0.01846 -0.00109 0.00046 0.00730 N12 3 -0.143924 0.422450 0.527839 11.00000 0.02313 0.04747 = 0.01679 0.01152 0.00114 0.00374 N13 3 -0.019345 0.363097 0.658273 11.00000 0.01980 0.02518 = 0.01503 0.00166 0.00048 0.00519 N14 3 -0.188595 0.325608 0.773790 11.00000 0.02344 0.02501 = 0.02122 0.00136 0.00126 -0.00341 N15 3 -0.067900 0.430352 0.789260 11.00000 0.02079 0.02339 = 0.01993 -0.00312 0.00030 0.00255 N16 3 -0.833979 0.439616 0.940624 11.00000 0.01611 0.03217 = 0.02251 0.00182 -0.00075 -0.00079 N17 3 -0.675110 0.429456 1.083171 11.00000 0.01726 0.03452 = 0.01599 -0.00210 0.00019 -0.00134 N18 3 -0.556336 0.429493 0.932056 11.00000 0.01639 0.02888 = 0.01634 0.00115 0.00306 0.00150 N19 3 -0.729556 0.387388 0.810277 11.00000 0.03023 0.01820 = 0.02047 -0.00024 -0.00373 -0.00097 N20 3 -0.702900 0.500425 0.826174 11.00000 0.03332 0.01652 = 0.02064 -0.00137 -0.00036 0.00223 O1 4 0.714515 0.113261 0.018506 11.00000 0.02385 0.04227 = 0.02206 0.01094 -0.00625 -0.01245 O2 4 0.193842 0.170000 0.549272 11.00000 0.01818 0.02956 = 0.01387 0.00171 0.00214 -0.00271 O3 4 0.117475 0.398528 0.535489 11.00000 0.02010 0.03203 = 0.01496 -0.00150 0.00070 -0.00385 O4 4 -0.414601 0.451810 1.064682 11.00000 0.01782 0.03150 = 0.01594 0.00342 -0.00116 -0.00448 P1 5 1.007263 0.122492 0.202246 11.00000 0.01964 0.01994 = 0.01473 -0.00065 -0.00031 -0.00174 P2 5 1.124008 0.127473 0.044795 11.00000 0.01773 0.02271 = 0.01740 -0.00082 0.00240 -0.00018 P3 5 0.849337 0.144617 0.055085 11.00000 0.01584 0.02740 = 0.01741 0.00450 0.00022 -0.00271 P4 5 0.453329 0.187073 0.365436 11.00000 0.01910 0.01840 = 0.01340 0.00122 0.00017 -0.00139 P5 5 0.585993 0.130466 0.501382 11.00000 0.01745 0.01953 = 0.01592 -0.00023 -0.00103 -0.00059 P6 5 0.343941 0.188360 0.523761 11.00000 0.01783 0.02003 = 0.01402 0.00045 0.00126 -0.00112 P7 5 -0.136118 0.383735 0.719962 11.00000 0.01773 0.01956 = 0.01359 -0.00073 0.00028 0.00214 P8 5 -0.271710 0.436531 0.583355 11.00000 0.01842 0.02050 = 0.02055 0.00193 -0.00361 0.00070 P9 5 -0.029041 0.377225 0.562176 11.00000 0.01828 0.02451 = 0.01377 -0.00115 0.00028 -0.00166 P10 5 -0.702242 0.439534 0.881565 11.00000 0.01936 0.01902 = 0.01710 0.00063 -0.00180 0.00072 P11 5 -0.821593 0.427445 1.036772 11.00000 0.01598 0.02436 = 0.02057 -0.00109 0.00065 0.00003 P12 5 -0.544549 0.417248 1.027614 11.00000 0.01606 0.02265 = 0.01560 0.00167 -0.00055 -0.00079 CL1 6 1.223734 0.203548 0.013909 11.00000 0.02251 0.02504 = 0.03164 0.00096 0.00426 -0.00341 CL2 6 1.239507 0.066116 -0.010376 11.00000 0.03254 0.02618 = 0.02789 -0.00258 0.00777 0.00698 CL3 6 0.805690 0.232563 0.035317 11.00000 0.02919 0.02997 = 0.03299 0.00658 -0.00031 0.00492 CL4 6 0.640955 0.044578 0.513522 11.00000 0.03080 0.02161 = 0.03148 0.00222 -0.00339 0.00519 CL5 6 0.751292 0.169063 0.560658 11.00000 0.02354 0.04106 = 0.02697 -0.00863 -0.00267 -0.00920 CL6 6 0.377633 0.263837 0.591905 11.00000 0.03620 0.02387 = 0.02590 -0.00705 0.00425 -0.00480 CL7 6 -0.306826 0.524454 0.576230 11.00000 0.03758 0.01932 = 0.07758 0.00543 -0.02318 -0.00076 CL8 6 -0.443443 0.405229 0.524007 11.00000 0.02228 0.02958 = 0.02488 -0.00587 -0.00461 -0.00321 CL9 6 -0.053054 0.300121 0.497764 11.00000 0.04436 0.03639 = 0.02590 -0.01287 0.00721 -0.01511 CL10 6 -0.910460 0.347955 1.063915 11.00000 0.02755 0.02514 = 0.03489 0.00469 -0.00123 -0.00481 CL11 6 -0.949735 0.482187 1.094511 11.00000 0.02567 0.02937 = 0.03386 -0.00139 0.00846 0.00463 CL12 6 -0.489006 0.330573 1.046873 11.00000 0.03091 0.02382 = 0.02926 0.00508 -0.00402 0.00179 H20N 2 -0.728532 0.529213 0.851190 11.00000 0.03535 H5N 2 1.012807 0.032372 0.244664 11.00000 0.02216 H15N 2 0.009871 0.417727 0.799972 11.00000 0.02509 H10N 2 0.303881 0.154502 0.280905 11.00000 0.02720 HKLF 4 REM 2007src0927 in P2(1) REM R1 = 0.0316 for 14428 Fo > 4sig(Fo) and 0.0345 for all 15188 data REM 814 parameters refined using 1 restraints END WGHT 0.0197 2.3153 REM Highest difference peak 0.325, deepest hole -0.336, 1-sigma level 0.061 Q1 1 -0.5542 0.3940 0.9536 11.00000 0.05 0.32 Q2 1 -0.4794 0.5007 1.0492 11.00000 0.05 0.32 Q3 1 -0.2598 0.4235 0.6336 11.00000 0.05 0.30 Q4 1 -0.8435 0.3922 1.0571 11.00000 0.05 0.29 Q5 1 1.0359 0.1263 0.0291 11.00000 0.05 0.29 Q6 1 0.7451 0.1324 0.5605 11.00000 0.05 0.29 Q7 1 1.0127 0.1723 0.3067 11.00000 0.05 0.28 Q8 1 -0.9457 0.3415 1.1280 11.00000 0.05 0.28 Q9 1 1.0361 0.1539 0.2451 11.00000 0.05 0.27 Q10 1 0.5388 0.1671 0.3893 11.00000 0.05 0.26 Q11 1 -0.1995 0.4295 0.5493 11.00000 0.05 0.26 Q12 1 0.5560 0.1453 0.4449 11.00000 0.05 0.25 Q13 1 -0.1321 0.4108 0.4713 11.00000 0.05 0.25 Q14 1 -0.1015 0.3925 0.5302 11.00000 0.05 0.25 Q15 1 0.9235 0.1463 0.0200 11.00000 0.05 0.25 Q16 1 -0.7359 0.4422 1.0564 11.00000 0.05 0.25 Q17 1 0.1545 0.1843 0.6569 11.00000 0.05 0.25 Q18 1 0.4209 0.1537 0.3287 11.00000 0.05 0.25 Q19 1 -0.8955 0.5109 1.1066 11.00000 0.05 0.24 Q20 1 0.9779 0.0926 0.3712 11.00000 0.05 0.24