****************************************************************************** 2007NCS0623 in P2(1)/c Mon Jul 09 2007 at 13:21:46 Sir2004 starts on: 2007ncs0 Used commands & directives: %data Cell 11.961 6.686 13.445 90.000 106.263 90.000 Space P 1 21/c 1 Content C 44 H 60 N 8 O 4 Reflections 2007ncs0623.hkl Format (3i4,2f8.0) Fosquare %invariants default %phase default %end Files used in Sir2004: Channel Name 5 instruction input file Sir2004.sir 6 printer output file Sir2004.lst 30 direct access structure file 2007ncs0.bin 31 direct access scratch file 32 sequential scratch file 34 reflection input file 2007ncs0623.hkl 41 scattering factors file c:\program files\sir2004\sir2004dir\Sir2004.xen ( Release : 05.98 ) Direct access structure file has been initialized ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Data routine Release 01.00 2007NCS0623 in P2(1)/c ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Direct cell: a = 11.961 b = 6.686 c = 13.445 alpha = 90.000 beta = 106.263 gamma = 90.000 Cell volume = 1032.19 Crystal family : Monoclinic Space group (centrosymmetric) : P 1 21/c 1 Symmetry-operations 1) x , y , z 2) -x , y+1/2, -z+1/2 3) -x , -y , -z 4) x , -y+1/2, z+1/2 Seminvariant condition : g g g P-lattice: (0,0,0) Allowed origin translations: ( 0 , 0 , 0 ) (1/2, 0 , 0 ) ( 0 ,1/2, 0 ) ( 0 , 0 ,1/2) ( 0 ,1/2,1/2) (1/2, 0 ,1/2) (1/2,1/2, 0 ) (1/2,1/2,1/2) Space Group Number = 14 Fourier limits : 0.000 < x < 1.000 0.000 < y < 0.250 0.000 < z < 1.000 Patterson limits : 0.000 < x < 0.500 0.000 < y < 0.500 0.000 < z < 1.000 X-ray scattering factors Unit cell contents and scattering factor constants Atom Symbol Number in cell Atomic number Hydrogen H 60 1 Carbon C 44 6 Nitrogen N 8 7 Oxygen O 4 8 Wave Length = 0.7107 f = sum ( a(i) * exp(-b(i)*s2) ) i=1,4 + c a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c H 0.490 20.659 0.262 7.740 0.197 49.552 0.050 2.202 0.001 C 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216 N 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529 O 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 Number of atoms in asymmetric unit = 14.00 Equivalent number of equal atoms in primitive cell = 58 Volume per atom = 18.43 Syst. absent : 0 -1 0 Fobs = 0.100 Sigma(Fobs) = 0.610 Syst. absent : 0 1 0 Fobs = 0.000 Sigma(Fobs) = 0.600 Syst. absent : 0 1 0 Fobs = 0.200 Sigma(Fobs) = 0.310 Syst. absent : 0 -1 0 Fobs = 0.210 Sigma(Fobs) = 0.370 Syst. absent : 0 -3 0 Fobs = 0.000 Sigma(Fobs) = 1.050 Syst. absent : 0 3 0 Fobs = 0.510 Sigma(Fobs) = 0.650 Syst. absent : 0 3 0 Fobs = 1.790 Sigma(Fobs) = 1.090 Syst. absent : 0 -3 0 Fobs = 1.280 Sigma(Fobs) = 0.850 Syst. absent : 0 5 0 Fobs = 2.630 Sigma(Fobs) = 0.980 Syst. absent : 0 5 0 Fobs = 0.030 Sigma(Fobs) = 1.640 .... and so on Space Group Determination Routine Crystal System determination by geometrical analysis of the cell: MONOCLINIC Unique axis b Total number of independent reflections : 9511 Total number of reflections considered: 9511 Total number of reflections greater than 3s: 9511 < fo >Total : 302.6996 < fo/sfo >Total : 14.92076 SYSTEMATIC ABSENCE EXCEPTIONS Note: Symbol # means not equal Refl. Total Condition N.Refl. N.(>3s) Sym. Op. Type Number 0 0 l 47 l#2n 20 20 1.2 0.2 ______ 0 k 0 19 k#2n 13 13 2.1 0.4 _ 21 _ h 0 0 47 h#2n 22 22 126.4 3.9 ______ 0 k l 510 k#2n 251 251 272.9 3.2 ______ l#2n 251 251 273.4 3.1 ______ k#2n,l#2n 375 375 205.2 2.9 ______ k+l#2n 248 248 67.7 2.3 ______ h 0 l 1064 h#2n 525 525 176.8 2.0 ______ l#2n 512 512 1.5 0.2 _ c _ h#2n,l#2n 789 789 118.1 1.4 ______ h+l#2n 541 541 171.4 1.9 ______ h k 0 484 h#2n 235 235 179.8 2.7 ______ k#2n 250 250 281.8 2.7 ______ h#2n,k#2n 363 363 216.8 2.6 ______ h+k#2n 241 241 185.5 2.5 ______ h k l 9511 h+k#2n 4717 4717 139.5 2.5 ______ k+l#2n 4687 4687 112.5 2.2 ______ h+l#2n 4768 4768 168.1 2.5 ______ h+k+l#2n 4780 4780 152.4 2.5 ______ Extinction Group Fig.Mer P 1 21/c 1 0.443 P 1 c 1 0.270 P 1 21 1 0.116 P 1 _ 1 0.071 P 1 21/a 1 0.056 P 1 21/n 1 0.056 A 1 _ 1 0.049 P 1 a 1 0.034 P 1 n 1 0.034 C 1 _ 1 0.006 C 1 c 1 0.006 A 1 n 1 0.006 I 1 _ 1 0.006 I 1 a 1 0.006 Systematically absent reflections analisys Number and percentage of F's > param * sigma(F) Number percentage param 303 58% 0.00 214 41% 0.50 143 27% 1.00 82 16% 1.50 32 6% 2.00 12 2% 2.50 2 0% 3.00 1 0% 3.50 0 0% 4.00 0 0% 4.50 0 0% 5.00 9511 input reflections 809 Fo(s) negative set to 0.0 2360 independent input reflections 525 systematically absent reflections rejected 15 8 17 maximum h,k,l values 0.4227 maximum s**2 = (sin(theta)/lambda)**2 0.7691 Angstrom resolution 27 reflections are not in input data Symmetry equivalent reflections merged: Rsym(F) = 4.58% Distribution of reflections Angstrom No. of No. of No. of % of resolution expected observed missing missing up to 10.0 1 0 1 100 10.0 - 8.0 0 0 0 0 8.0 - 6.0 11 11 0 0 6.0 - 5.0 39 39 0 0 5.0 - 4.0 41 41 0 0 4.0 - 3.0 152 151 1 1 3.0 - 2.5 207 207 0 0 2.5 - 2.0 495 495 0 0 2.0 - 1.8 357 357 0 0 1.8 - 1.6 568 568 0 0 1.6 - 1.4 699 699 0 0 1.4 - 1.3 491 491 0 0 1.3 - 1.2 621 621 0 0 1.2 - 1.1 825 825 0 0 1.1 - 1.0 998 998 0 0 1.0 - 0.9 1250 1246 4 0 0.9 - 0.8 1610 1602 8 0 0.8 - 0.7 648 635 13 2 -1.912 -1.615 -1.318 -1.021 -0.724 -0.427 * * * * * * ********************************************************* * * * * 0.033* w* ** * w * * * w * * * w * * * w * * 0.108* w * ** * w * * * w * * * w * * * * w * 0.184* * w ** * * w * * * w********************************** * * w * y = s**2 * * * w * x = ln / sigfsq * 0.259* * w * ( w ) = wilson * * x * ( * ) = calc * * w * ********************************** * w * * intercept = -0.29522 * * w* * slope = -3.95346 * 0.334* w* * b(iso) = 1.97673 * * w * * u(iso) = 0.02504 * * w * * scale = 1.34342 * * w * * scale*f(obs.)**2 = f(abs.)**2 * * x ********************************** 0.409* x ** * * * * ********************************************************* * * * * * * ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** pseudotranslation section *** 2007NCS0623 in P2(1)/c *** program searched for pseudo-translational symmetry *** *** no pseudo-translational symmetry has been found *** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final statistics section *** Distribution of with sin(th)/lambda and Resol. (Ang.) sinth/lambda 0.0650 0.1300 0.1950 0.2601 0.3251 Resol. 7.69 3.85 2.56 1.92 1.54 0.0000 1.5584 0.8915 0.8405 0.8815 number 0 27 79 163 274 sinth/lambda 0.3901 0.4551 0.5201 0.5851 0.6501 Resol. 1.28 1.10 0.96 0.85 0.77 0.6942 1.3475 1.1719 0.9138 0.9413 number 401 576 769 973 1259 Average values Average Numeric Graphic all data acentric centric hypercentric a. c. h. mod(E) 0.793 0.886 0.798 0.718 * E**2 1.000 1.000 1.000 1.000 E**3 1.658 1.329 1.596 1.916 * E**4 3.360 2.000 3.000 4.500 * E**5 7.994 3.323 6.383 12.260 * E**6 21.761 6.000 15.000 37.500 * mod(E**2-1) 0.984 0.736 0.968 1.145 * (E**2-1)**2 2.360 1.000 2.000 3.500 * (E**2-1)**3 13.680 2.000 8.000 26.000 * (mod(E**2-1))**3 14.371 2.415 8.691 26.903 * n(z) cumulative probability distribution z all data acentric centric hypercentric a. c. h. 0.1 0.237 0.095 0.248 0.368 * 0.2 0.351 0.181 0.345 0.463 * 0.3 0.421 0.259 0.416 0.526 * 0.4 0.481 0.330 0.473 0.574 * 0.5 0.536 0.393 0.520 0.612 * 0.6 0.577 0.451 0.561 0.643 * 0.7 0.615 0.503 0.597 0.670 * 0.8 0.645 0.551 0.629 0.694 * 0.9 0.671 0.593 0.657 0.715 * 1.0 0.697 0.632 0.683 0.733 * 1.2 0.737 0.699 0.727 0.765 * 1.4 0.772 0.753 0.763 0.791 * 1.6 0.806 0.798 0.794 0.813 * 1.8 0.835 0.835 0.820 0.832 * 2.0 0.854 0.865 0.843 0.848 * 2.2 0.870 0.889 0.862 0.863 * 2.4 0.883 0.909 0.879 0.875 * 2.6 0.898 0.926 0.893 0.886 * 2.8 0.910 0.939 0.906 0.896 * 3.0 0.919 0.950 0.917 0.905 * 3.2 0.926 0.959 0.926 0.913 * 3.4 0.933 0.967 0.935 0.920 * 3.6 0.938 0.973 0.942 0.926 * 3.8 0.944 0.978 0.949 0.932 * 4.0 0.948 0.982 0.954 0.938 * Distribution of E - number of E's .gt. limit E 0.6 0.7 0.8 0.9 1.0 1.1 1.2 1.3 1.4 1.5 number 1267 1107 946 824 711 613 514 424 349 291 E 1.6 1.7 1.8 1.9 2.0 2.1 2.2 2.3 2.4 2.5 number 244 197 168 146 121 89 65 55 46 37 Number and percentage Number and percentage of F's > param * sigma(F) of F's > limit number percentage param number percentage limit 2218 94% 0.50 236 10% 15.13 2109 89% 1.00 472 20% 10.25 2010 85% 1.50 708 30% 7.61 1950 83% 2.00 944 40% 5.97 1888 80% 2.50 1180 50% 4.68 1832 78% 3.00 1416 60% 3.62 1777 75% 3.50 1652 70% 2.76 1724 73% 4.00 1888 80% 2.00 1680 71% 4.50 2124 90% 1.12 1616 68% 5.00 2360 100% 0.00 213 largest E-values > 1.667 to phase. ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 1 4 1 9 4.504 >6 2 6 7 -3 4.117 >6 3 2 2 -1 3.520 >6 4 7 3 7 3.448 >6 5 1 3 -12 3.356 >6 6 4 5 -2 3.332 >6 7 14 2 -5 3.139 >6 8 7 1 5 3.033 >6 9 5 3 6 3.022 >6 10 2 3 10 3.016 >6 . . . . . . . . . 521 smallest E-values for psi0 and negative quartets ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 2351 4 0 -16 0.000 0.00 2352 13 4 -7 0.000 0.00 2353 7 6 -10 0.000 0.00 2354 12 3 5 0.000 0.00 2355 7 6 4 0.000 0.00 2356 1 8 1 0.000 0.00 2357 7 7 3 0.000 0.00 2358 8 5 8 0.000 0.00 2359 10 5 -5 0.000 0.00 2360 6 8 -3 0.000 0.00 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Invariants routine Release 01.00 2007NCS0623 in P2(1)/c ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1855 strong triplets found among 213 strongest reflections (E-min = 1.667) strengthned by 44 free vectors using P-10 formula Used 8 triplets per reflection. Gmin = 0.15 Triplets statistic distribution of g - number of |g|'s .gt. limit g 0.0 0.2 0.3 0.4 0.5 0.6 0.8 1.0 1.2 1.6 no. 1855 1829 1818 1804 1791 1779 1745 1724 1701 1633 g 2.0 2.5 3.0 3.5 4.0 5.0 6.0 7.0 9.0 10.0 no. 1546 1424 1289 1150 988 694 485 309 114 72 7443 Psi-zero triplets found among 213 strongest reflections and the 521 weakest reflections Quartets statistic 5980 negative quartets found ( 4000 stored ) among 7443 psi-zero relationships distribution of g - number of |g|'s .gt. limit g 0.0 0.2 0.3 0.4 0.5 0.6 0.8 1.0 1.2 1.6 no. 4000 3546 3323 3082 2845 2562 2065 1628 1266 763 g 2.0 2.5 3.0 3.5 4.0 5.0 6.0 7.0 9.0 10.0 no. 484 283 181 122 91 47 35 20 7 7 number of relationships calculated stored positive estimated triplets 1714 1714 negative estimated triplets 131 131 psi-zero triplets 7443 7443 negative estimated quartets 3345 3345 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Phase routine Release 01.00 2007NCS0623 in P2(1)/c ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of Pos. Est. Triplets = 1714 with G > 0.17 Number of Neg. Est. Triplets = 102 with |G| > 0.60 Number of Neg. Est. Quartets = 1000 with |G| > 0.20 Number of refl. to phase = 213 Number of random phases = 71 Number of reflexions in LSQ = 1651 ( 70% of total, F's > 2.758 ) Number of atoms to locate = 14.00 Number of atoms used in LSQ = 17.00 Observations / Parameters = 24.28 Resolution & grid step (Ang) = 0.77 0.33 Fourier map grid points = 36 20 40 Threshold on R % = 25.00 Total number of trials = 300 Solve strategy: small-size structure ( 6-80 atoms in a.u. ) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Space Group: P 1 21/c 1 Cell: 11.96 6.69 13.44 0.50 0.00 0.00 Cheshire cell: 5.98 3.34 6.72 Transf. Matrix 0.00 0.50 0.00 Grid: 0.06 0.10 0.05 0.00 0.00 0.50 Grid points: 18 11 21 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of blocks to be used: 3 Block Trials to explore Procedure 1 100 10 Tangent 2 100 20 Tangent 3 100 30 Tangent Summary for Block # 1/ 3 from trial 1 to trial 100 +++++++++++++ Figures of merit ++++++++++++ Set (Trial) eFom undetermined Set (Trial) eFom undetermined 1 ( 7) 4.120 6 2 ( 72) 4.058 7 3 ( 46) 4.020 7 4 ( 95) 3.909 0 5 ( 28) 3.909 0 6 ( 77) 3.909 0 7 ( 99) 3.905 0 8 ( 67) 3.888 0 9 ( 51) 3.888 0 10 ( 36) 3.888 0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Extending phases for Block # 1 Set 1 Trial 7 eFom = 4.120 UnDet 3% Trial 7 End of DSR - Final FOM = 4.639 R% = 40.88 38.11 40.98 42.50 42.05 44.04 36.24 36.85 34.94 35.93 RELAX procedure ends. Translation applied: 0.4459 0.4986 0.4215 Final FOM = 6.780 improved by RELAX. R% = 43.18 37.30 28.10 18.82 19.06 21.15 13.27 13.24 13.15 13.12 13.13 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final interpretation *** 2007NCS0623 in P2(1)/c Assumed atomic parameters and limits for interatomic bonds and angles (interspecies and intraspecies) distances angles atomic type radius minimum maximum minimum maximum number O 0.730 0.88 1.80 80.00 155.00 8 N 0.750 0.89 1.82 80.00 155.00 7 C 0.770 0.90 1.85 80.00 155.00 6 Tentative of peak labelling in terms of atomic species group peaks possible species range of number included chemical species assigned bond angles 1 1 O O 80. - 155. 2 2 N N 80. - 155. 3 14 C C 80. - 155. range of bond distances used to build fragments group group 1 group 2 group 3 1 (0.88-1.75) (0.89-1.78) (0.90-1.80) 2 (0.90-1.80) (0.91-1.82) 3 (0.92-1.85) ------------------------------------------------------------------------------ interpeak distances up to 2.40 1) 8( 1) 1.21 2) 3( 1) 1.40 5( 1) 1.40 6( 1) 1.39 15( 1) 1.26 3) 2( 1) 1.40 8( 1) 1.38 12( 1) 1.47 15( 1) 1.25 4) 5( 1) 1.52 8( 1) 1.52 11( 1) 1.54 15( 1) 1.22 5) 2( 1) 1.40 4( 1) 1.52 9( 1) 1.39 15( 1) 1.20 6) 2( 1) 1.39 10( 1) 1.40 17( 1) 1.10 7) 9( 1) 1.35 10( 1) 1.34 8) 1( 1) 1.21 3( 1) 1.38 4( 1) 1.52 15( 1) 1.21 9) 5( 1) 1.39 7( 1) 1.35 10) 6( 1) 1.40 7( 1) 1.34 11) 4( 1) 1.54 13( 1) 1.52 14( 1) 1.54 16( 1) 1.06 12) 3( 1) 1.47 13) 11( 1) 1.52 14) 11( 1) 1.54 15) 2( 1) 1.26 3( 1) 1.25 4( 1) 1.22 5( 1) 1.20 8( 1) 1.21 16) 11( 1) 1.06 17) 6( 1) 1.10 accepted distances in this interpretation 1) 8( 1) 1.21 2) 3( 1) 1.40 5( 1) 1.40 6( 1) 1.39 15( 1) 1.26 3) 2( 1) 1.40 8( 1) 1.38 12( 1) 1.47 15( 1) 1.25 4) 5( 1) 1.52 8( 1) 1.52 11( 1) 1.54 15( 1) 1.22 5) 2( 1) 1.40 4( 1) 1.52 9( 1) 1.39 15( 1) 1.20 6) 2( 1) 1.39 10( 1) 1.40 17( 1) 1.10 7) 9( 1) 1.35 10( 1) 1.34 8) 1( 1) 1.21 3( 1) 1.38 4( 1) 1.52 15( 1) 1.21 9) 5( 1) 1.39 7( 1) 1.35 10) 6( 1) 1.40 7( 1) 1.34 11) 4( 1) 1.54 13( 1) 1.52 14( 1) 1.54 16( 1) 1.06 12) 3( 1) 1.47 13) 11( 1) 1.52 14) 11( 1) 1.54 15) 2( 1) 1.26 3( 1) 1.25 4( 1) 1.22 5( 1) 1.20 8( 1) 1.21 16) 11( 1) 1.06 17) 6( 1) 1.10 bond angles in this interpretation ( 3( 1) - 2 - 5( 1)) 109.5 ( 3( 1) - 2 - 6( 1)) 129.5 ( 3( 1) - 2 - 15( 1)) 56.1 ( 5( 1) - 2 - 6( 1)) 121.0 ( 5( 1) - 2 - 15( 1)) 53.4 ( 6( 1) - 2 - 15( 1)) 174.2 ( 2( 1) - 3 - 8( 1)) 110.9 ( 2( 1) - 3 - 12( 1)) 125.9 ( 2( 1) - 3 - 15( 1)) 56.3 ( 8( 1) - 3 - 12( 1)) 123.2 ( 8( 1) - 3 - 15( 1)) 54.6 ( 12( 1) - 3 - 15( 1)) 175.9 ( 5( 1) - 4 - 8( 1)) 101.8 ( 5( 1) - 4 - 11( 1)) 118.2 ( 5( 1) - 4 - 15( 1)) 50.7 ( 8( 1) - 4 - 11( 1)) 109.6 ( 8( 1) - 4 - 15( 1)) 51.2 ( 11( 1) - 4 - 15( 1)) 127.7 ( 2( 1) - 5 - 4( 1)) 108.8 ( 2( 1) - 5 - 9( 1)) 118.2 ( 2( 1) - 5 - 15( 1)) 57.1 ( 4( 1) - 5 - 9( 1)) 133.0 ( 4( 1) - 5 - 15( 1)) 51.9 ( 9( 1) - 5 - 15( 1)) 174.8 ( 2( 1) - 6 - 10( 1)) 115.7 ( 2( 1) - 6 - 17( 1)) 115.0 ( 10( 1) - 6 - 17( 1)) 129.2 ( 9( 1) - 7 - 10( 1)) 118.0 ( 1( 1) - 8 - 3( 1)) 123.5 ( 1( 1) - 8 - 4( 1)) 127.5 ( 1( 1) - 8 - 15( 1)) 176.8 ( 3( 1) - 8 - 4( 1)) 109.0 ( 3( 1) - 8 - 15( 1)) 57.4 ( 4( 1) - 8 - 15( 1)) 51.7 ( 5( 1) - 9 - 7( 1)) 122.3 ( 6( 1) - 10 - 7( 1)) 124.8 ( 4( 1) - 11 - 13( 1)) 112.6 ( 4( 1) - 11 - 14( 1)) 111.9 ( 4( 1) - 11 - 16( 1)) 102.9 ( 13( 1) - 11 - 14( 1)) 111.9 ( 13( 1) - 11 - 16( 1)) 109.0 ( 14( 1) - 11 - 16( 1)) 108.0 ( 2( 1) - 15 - 3( 1)) 67.5 ( 2( 1) - 15 - 4( 1)) 146.5 ( 2( 1) - 15 - 5( 1)) 69.5 ( 2( 1) - 15 - 8( 1)) 135.3 ( 3( 1) - 15 - 4( 1)) 144.6 ( 3( 1) - 15 - 5( 1)) 136.9 ( 3( 1) - 15 - 8( 1)) 67.9 ( 4( 1) - 15 - 5( 1)) 77.5 ( 4( 1) - 15 - 8( 1)) 77.1 ( 5( 1) - 15 - 8( 1)) 154.3 ------------------------------------------------------------------------------ --------------------- overall plot of the structure ------------------------- ------------ projection on l.s.q. plane ---- scale : 2.50 cms/a ------------ 12 * 1 * * * 3 * * 8 * 17 * * * * * 15 2 * * 6 * 16 4 * * * * * * * 14* 5 * 11** * * 10 * * * * 9 * 13 * 7 ---------------------------------------------------------------------------- fragment number 1 , 16 peaks included peak 1 2 3 4 5 6 7 8 9 10 11 12 13 linked to 8 3 2 5 2 2 9 1 5 6 4 3 11 5 8 8 4 10 10 3 7 7 13 6 12 11 9 17 4 14 16 peak 14 16 17 linked to 11 11 6 ------------------------------------------------------------------------------ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Output section *** 2007NCS0623 in P2(1)/c Final residual value = 13.12% Serial Atom Label Height*10 x y z Occ. B[iso] Frag 1) O O1 95 0.124 0.055 0.947 1.000 2.10 1 2) C C1 81 0.331 0.001 1.181 1.000 2.02 1 3) C C2 79 0.290 -0.021 1.074 1.000 2.02 1 4) N N1 78 0.139 0.135 1.128 1.000 2.02 1 5) N N2 78 0.246 0.097 1.218 1.000 2.02 1 6) C C3 74 0.436 -0.059 1.249 1.000 2.03 1 7) C C4 74 0.372 0.077 1.391 1.000 1.34 1 8) C C5 72 0.179 0.056 1.037 1.000 1.62 1 9) C C6 71 0.271 0.132 1.324 1.000 1.91 1 10) C C7 69 0.451 -0.018 1.354 1.000 1.99 1 11) C C8 66 0.096 0.352 1.106 1.000 1.80 1 12) C C9 65 0.354 -0.110 1.007 1.000 2.53 1 13) C C10 63 0.028 0.424 1.179 1.000 2.56 1 14) C C11 60 0.196 0.496 1.103 1.000 2.61 1 15) Q Q1 11 0.234 0.067 1.128 1.000 2.01 1 16) C C12 9 0.039 0.343 1.030 1.000 2.02 1 17) C C13 9 0.494 -0.142 1.212 1.000 2.02 1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Final R value is 13.12% (Block 1, Set 1, # of LSQ Refinement 2)