TITL 2006SRC0702 in P2(1)/c CELL 0.71073 15.9483 12.1905 16.5233 90.000 99.189 90.000 ZERR 8.00 0.0005 0.0003 0.0004 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O P CL UNIT 56 112 24 16 24 32 MERG 2 OMIT -3.00 55.00 OMIT -1 1 2 OMIT 1 0 0 OMIT 0 1 2 OMIT -1 1 1 OMIT 0 2 0 OMIT 3 3 5 OMIT -5 2 7 OMIT 3 0 0 OMIT -3 5 5 OMIT 1 1 0 FMAP 2 PLAN 20 SIZE 0.20 0.20 0.35 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.039900 1.794600 FVAR 0.24792 MOLE 1 C1 1 0.114625 0.009809 0.330344 11.00000 0.02169 0.01728 = 0.02440 0.00055 0.00204 -0.00233 AFIX 23 H1A 2 0.155195 -0.007513 0.292639 11.00000 -1.20000 H1B 2 0.069595 -0.046870 0.322771 11.00000 -1.20000 AFIX 0 C2 1 0.161514 0.004887 0.419242 11.00000 0.01854 0.01865 = 0.02060 0.00121 0.00304 -0.00049 C3 1 0.250389 0.056557 0.429818 11.00000 0.01997 0.01629 = 0.02348 0.00361 0.00260 0.00336 AFIX 23 H3A 2 0.284267 0.028549 0.481093 11.00000 -1.20000 H3B 2 0.278921 0.033163 0.383689 11.00000 -1.20000 AFIX 0 C4 1 0.179998 -0.119001 0.437489 11.00000 0.02712 0.02099 = 0.02597 0.00313 0.00284 0.00132 AFIX 23 H4A 2 0.210521 -0.148428 0.394521 11.00000 -1.20000 H4B 2 0.218826 -0.124757 0.490412 11.00000 -1.20000 AFIX 0 C5 1 0.103299 -0.191958 0.441715 11.00000 0.03757 0.02320 = 0.04551 0.00671 0.00288 -0.00608 AFIX 137 H5A 2 0.075256 -0.168456 0.487424 11.00000 -1.50000 H5B 2 0.121942 -0.268286 0.450155 11.00000 -1.50000 H5C 2 0.063343 -0.186078 0.390284 11.00000 -1.50000 AFIX 0 C6 1 0.106310 0.057417 0.476649 11.00000 0.02149 0.02314 = 0.02186 0.00039 0.00519 0.00050 AFIX 23 H6A 2 0.098914 0.136065 0.462343 11.00000 -1.20000 H6B 2 0.049435 0.022853 0.466205 11.00000 -1.20000 AFIX 0 C7 1 0.140506 0.048562 0.568128 11.00000 0.03748 0.03030 = 0.01851 0.00039 0.00603 0.00675 AFIX 137 H7A 2 0.148794 -0.028861 0.583280 11.00000 -1.50000 H7B 2 0.099786 0.081526 0.599546 11.00000 -1.50000 H7C 2 0.194890 0.087338 0.580281 11.00000 -1.50000 AFIX 0 C8 1 0.271834 0.508240 0.596141 11.00000 0.02196 0.01732 = 0.02140 -0.00393 -0.00056 0.00006 AFIX 23 H8A 2 0.241640 0.470216 0.547043 11.00000 -1.20000 H8B 2 0.252919 0.475124 0.644879 11.00000 -1.20000 AFIX 0 C9 1 0.367874 0.488986 0.601245 11.00000 0.01826 0.01661 = 0.01871 -0.00256 0.00122 0.00068 C10 1 0.417248 0.488799 0.689257 11.00000 0.02146 0.01716 = 0.02246 -0.00328 0.00037 0.00314 AFIX 23 H10A 2 0.380762 0.456707 0.726303 11.00000 -1.20000 H10B 2 0.467766 0.441095 0.691189 11.00000 -1.20000 AFIX 0 C11 1 0.407536 0.572022 0.548717 11.00000 0.02543 0.02071 = 0.02407 -0.00045 0.00291 -0.00395 AFIX 23 H11A 2 0.468552 0.554228 0.551982 11.00000 -1.20000 H11B 2 0.403761 0.645852 0.572832 11.00000 -1.20000 AFIX 0 C12 1 0.367320 0.576929 0.457869 11.00000 0.04102 0.02855 = 0.02431 0.00352 0.00651 -0.00735 AFIX 137 H12A 2 0.370820 0.504498 0.432895 11.00000 -1.50000 H12B 2 0.397863 0.630614 0.429379 11.00000 -1.50000 H12C 2 0.307627 0.598807 0.453387 11.00000 -1.50000 AFIX 0 C13 1 0.378315 0.371273 0.568200 11.00000 0.02592 0.01830 = 0.02049 -0.00344 0.00419 -0.00041 AFIX 23 H13A 2 0.346012 0.366981 0.511913 11.00000 -1.20000 H13B 2 0.439005 0.360239 0.564149 11.00000 -1.20000 AFIX 0 C14 1 0.350049 0.276749 0.617651 11.00000 0.03834 0.01860 = 0.02737 -0.00151 0.00858 -0.00091 AFIX 137 H14A 2 0.383847 0.276586 0.672666 11.00000 -1.50000 H14B 2 0.358259 0.207220 0.590191 11.00000 -1.50000 H14C 2 0.289838 0.285575 0.621938 11.00000 -1.50000 AFIX 0 N1 3 0.219965 0.188191 0.273256 11.00000 0.01719 0.01959 = 0.01843 -0.00073 0.00227 0.00125 N2 3 0.228318 0.367540 0.371190 11.00000 0.01936 0.01885 = 0.02326 -0.00162 -0.00074 -0.00013 N3 3 0.080950 0.318830 0.269147 11.00000 0.01670 0.02343 = 0.02092 -0.00092 -0.00120 0.00251 N4 3 0.292780 0.640986 0.749873 11.00000 0.01769 0.01751 = 0.01834 0.00068 0.00183 -0.00006 N5 3 0.416383 0.795808 0.755812 11.00000 0.01785 0.01788 = 0.02251 -0.00096 -0.00154 -0.00214 N6 3 0.268297 0.818383 0.649658 11.00000 0.01957 0.01983 = 0.02487 0.00380 -0.00320 -0.00014 O1 4 0.076033 0.117535 0.308439 11.00000 0.01855 0.02375 = 0.02180 0.00468 0.00177 -0.00028 O2 4 0.249248 0.176460 0.432817 11.00000 0.02134 0.01930 = 0.01712 -0.00065 0.00204 -0.00318 O3 4 0.247761 0.624980 0.591750 11.00000 0.02561 0.02219 = 0.01900 -0.00184 -0.00263 0.00629 O4 4 0.445151 0.598397 0.719785 11.00000 0.01768 0.02225 = 0.02423 -0.00725 0.00294 -0.00092 P1 5 0.119393 0.200622 0.255816 11.00000 0.01672 0.02002 = 0.01527 0.00014 0.00019 0.00050 P2 5 0.260933 0.246982 0.355960 11.00000 0.01437 0.01813 = 0.01777 0.00085 0.00109 -0.00025 P3 5 0.133843 0.398107 0.334003 11.00000 0.01754 0.01938 = 0.01905 0.00021 0.00175 0.00132 P4 5 0.242539 0.696720 0.669167 11.00000 0.01468 0.01747 = 0.01950 0.00030 0.00022 0.00018 P5 5 0.390590 0.671841 0.769060 11.00000 0.01702 0.01671 = 0.01527 -0.00055 -0.00003 0.00063 P6 5 0.357349 0.865725 0.689101 11.00000 0.01721 0.01629 = 0.01926 0.00044 0.00101 -0.00083 CL1 6 0.082424 0.156300 0.139508 11.00000 0.02689 0.03106 = 0.01693 -0.00355 -0.00285 0.00303 CL2 6 0.385887 0.253121 0.356650 11.00000 0.01479 0.02800 = 0.02743 -0.00019 0.00268 -0.00071 CL3 6 0.069157 0.421470 0.427972 11.00000 0.02420 0.03992 = 0.02279 -0.00306 0.00602 0.00137 CL4 6 0.131003 0.548353 0.286882 11.00000 0.03119 0.02032 = 0.03386 0.00517 0.00362 0.00370 CL5 6 0.119698 0.699249 0.678758 11.00000 0.01499 0.02800 = 0.03636 0.00351 0.00343 0.00049 CL6 6 0.430534 0.635205 0.886596 11.00000 0.03064 0.02583 = 0.01718 0.00209 -0.00357 -0.00001 CL7 6 0.343269 1.014288 0.734448 11.00000 0.02870 0.01848 = 0.03217 -0.00474 0.00184 0.00196 CL8 6 0.422516 0.902658 0.597694 11.00000 0.02588 0.03208 = 0.02636 0.00474 0.00830 -0.00069 HKLF 4 REM 2006SRC0702 in P2(1)/c REM R1 = 0.0347 for 5579 Fo > 4sig(Fo) and 0.0561 for all 7260 data REM 347 parameters refined using 0 restraints END WGHT 0.0399 1.7639 REM Highest difference peak 0.364, deepest hole -0.503, 1-sigma level 0.089 Q1 1 0.2741 0.6649 0.7799 11.00000 0.05 0.36 Q2 1 0.2288 0.1977 0.2493 11.00000 0.05 0.36 Q3 1 0.2470 0.4977 0.5421 11.00000 0.05 0.34 Q4 1 0.5313 0.6041 0.9251 11.00000 0.05 0.33 Q5 1 0.0599 -0.0051 0.3336 11.00000 0.05 0.33 Q6 1 0.2648 0.3636 0.3818 11.00000 0.05 0.32 Q7 1 0.1716 -0.0444 0.4341 11.00000 0.05 0.31 Q8 1 0.3946 0.4868 0.6473 11.00000 0.05 0.31 Q9 1 0.2482 0.1115 0.5920 11.00000 0.05 0.30 Q10 1 0.5535 0.4632 0.6341 11.00000 0.05 0.30 Q11 1 0.2547 -0.2318 0.5492 11.00000 0.05 0.30 Q12 1 0.1901 -0.0016 0.2599 11.00000 0.05 0.30 Q13 1 0.3648 0.9377 0.6995 11.00000 0.05 0.30 Q14 1 0.1946 0.2925 0.4404 11.00000 0.05 0.30 Q15 1 0.1300 0.2960 0.2686 11.00000 0.05 0.29 Q16 1 0.0741 0.4416 0.3784 11.00000 0.05 0.29 Q17 1 0.4557 0.1646 0.3232 11.00000 0.05 0.29 Q18 1 0.0106 0.2526 0.4158 11.00000 0.05 0.29 Q19 1 0.2471 0.6206 0.6212 11.00000 0.05 0.28 Q20 1 0.0171 0.1869 0.0711 11.00000 0.05 0.28