****************************************************************************** 2007src0902r in P2(1)/c Wed Aug 08 2007 at 19:40:28 Sir2004 starts on: 2007src0 Used commands & directives: %data Cell 7.373 13.248 30.324 90.000 93.123 90.000 Space P 1 21/c 1 Content C 144 H 88 N 16 Cl 8 Fe 8 Reflections 2007src0902r.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 2007src0.bin 31 direct access scratch file 32 sequential scratch file 34 reflection input file 2007src0902r.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 2007src0902r in P2(1)/c ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Direct cell: a = 7.373 b = 13.248 c = 30.324 alpha = 90.000 beta = 93.123 gamma = 90.000 Cell volume = 2957.57 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 88 1 Carbon C 144 6 Nitrogen N 16 7 Chlorine Cl 8 17 Iron Fe 8 26 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 Cl 11.460 0.010 7.196 1.166 6.256 18.519 1.646 47.778 -9.557 Fe 11.769 4.761 7.357 0.307 3.522 15.354 2.305 76.880 1.037 Number of atoms in asymmetric unit = 44.00 Equivalent number of equal atoms in primitive cell = 56 Volume per atom = 16.80 Syst. absent : 0 -3 0 Fobs = 3.672 Sigma(Fobs) = 2.571 Syst. absent : 0 -3 0 Fobs = 0.000 Sigma(Fobs) = 2.968 Syst. absent : 0 3 0 Fobs = 9.122 Sigma(Fobs) = 3.775 Syst. absent : 0 3 0 Fobs = 0.890 Sigma(Fobs) = 4.648 Syst. absent : 0 3 0 Fobs = 0.966 Sigma(Fobs) = 2.310 Syst. absent : 0 -5 0 Fobs = 4.192 Sigma(Fobs) = 3.462 Syst. absent : 0 -5 0 Fobs = 0.000 Sigma(Fobs) = 6.357 Syst. absent : 0 5 0 Fobs = 0.311 Sigma(Fobs) = 2.798 Syst. absent : 0 5 0 Fobs = 0.837 Sigma(Fobs) = 3.590 Syst. absent : 0 5 0 Fobs = 0.000 Sigma(Fobs) = 6.756 .... 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 : 28108 Total number of reflections considered: 28108 Total number of reflections greater than 3s: 27879 < fo >Total : 206.1263 < fo/sfo >Total : 8.262449 SYSTEMATIC ABSENCE EXCEPTIONS Note: Symbol # means not equal Refl. Total Condition N.Refl. N.(>3s) Sym. Op. Type Number 0 0 l 77 l#2n 39 39 4.1 0.1 ______ 0 k 0 44 k#2n 19 19 3.8 0.2 _ 21 _ h 0 0 35 h#2n 16 16 4.3 0.3 ______ 0 k l 2290 k#2n 1157 1157 160.1 1.8 ______ l#2n 1147 1147 155.5 1.7 ______ k#2n,l#2n 1720 1720 158.5 1.8 ______ k+l#2n 1136 1136 160.0 1.8 ______ h 0 l 1542 h#2n 756 756 41.9 0.9 _ a _ l#2n 763 763 5.1 0.2 _ c _ h#2n,l#2n 1148 1148 29.4 0.6 ______ h+l#2n 777 777 41.2 0.9 _ n _ h k 0 631 h#2n 319 319 167.4 2.0 ______ k#2n 302 302 134.6 1.8 ______ h#2n,k#2n 468 468 166.9 1.9 ______ h+k#2n 315 315 197.5 1.9 ______ h k l 27879 h+k#2n 13960 13960 104.0 1.4 ______ k+l#2n 13934 13934 97.3 1.4 ______ h+l#2n 13916 13916 106.1 1.4 ______ h+k+l#2n 13959 13959 100.6 1.4 ______ Extinction Group Fig.Mer P 1 21/c 1 0.576 P 1 c 1 0.159 P 1 21 1 0.129 P 1 21/n 1 0.091 P 1 21/a 1 0.083 A 1 _ 1 0.064 P 1 _ 1 0.036 C 1 c 1 0.028 I 1 a 1 0.028 A 1 n 1 0.028 P 1 n 1 0.025 P 1 a 1 0.023 I 1 _ 1 0.010 C 1 _ 1 0.009 Systematically absent reflections analisys Number and percentage of F's > param * sigma(F) Number percentage param 455 57% 0.00 304 38% 0.50 169 21% 1.00 64 8% 1.50 19 2% 2.00 9 1% 2.50 5 1% 3.00 3 0% 3.50 2 0% 4.00 0 0% 4.50 0 0% 5.00 28108 input reflections 3722 Fo(s) negative set to 0.0 6725 independent input reflections 792 systematically absent reflections rejected 9 17 39 maximum h,k,l values 0.4262 maximum s**2 = (sin(theta)/lambda)**2 0.7659 Angstrom resolution 179 reflections are not in input data Symmetry equivalent reflections merged: Rsym(F) = 13.72% Distribution of reflections Angstrom No. of No. of No. of % of resolution expected observed missing missing up to 10.0 2 0 2 100 10.0 - 8.0 2 0 2 100 8.0 - 6.0 65 63 2 3 6.0 - 5.0 75 75 0 0 5.0 - 4.0 233 233 0 0 4.0 - 3.0 713 713 0 0 3.0 - 2.5 770 770 0 0 2.5 - 2.0 1793 1793 0 0 2.0 - 1.8 974 974 0 0 1.8 - 1.6 1626 1626 0 0 1.6 - 1.4 2197 2197 0 0 1.4 - 1.3 1599 1599 0 0 1.3 - 1.2 1823 1823 0 0 1.2 - 1.1 2264 2264 0 0 1.1 - 1.0 2833 2829 4 0 1.0 - 0.9 3598 3592 6 0 0.9 - 0.8 4950 4905 45 1 0.8 - 0.7 1978 1860 118 6 -4.156 -3.939 -3.723 -3.506 -3.289 -3.073 * * * * * * ********************************************************* * * * * 0.026* x ** * w * * * w* * * * w * * * w * 0.104* * w ** * * w * * w* * * w * * * w * * 0.181* w * ** * w * * * w * ********************************** * w* * y = s**2 * * x * x = ln / sigfsq * 0.259* w* * ( w ) = wilson * * *w * ( * ) = calc * * * w ********************************** * * w * intercept = -3.11166 * * * w * slope = -2.17828 * 0.336* *w * b(iso) = 1.08914 * * *w * u(iso) = 0.01379 * * *w * scale = 22.45831 * * *w * scale*f(obs.)**2 = f(abs.)**2 * * w * ********************************** 0.414* w * ** * * * * ********************************************************* * * * * * * ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** pseudotranslation section *** 2007src0902r 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 0.0653 0.1306 0.1959 0.2611 0.3264 Resol. 7.66 3.83 2.55 1.91 1.53 0.0000 1.2470 0.9797 0.9079 1.2336 number 0 80 242 489 821 sinth/lambda 0.3917 0.4570 0.5223 0.5876 0.6529 Resol. 1.28 1.09 0.96 0.85 0.77 0.9881 0.8623 0.9638 1.0962 0.9674 number 1232 1712 2261 2924 3392 Average values Average Numeric Graphic all data acentric centric hypercentric a. c. h. mod(E) 0.834 0.886 0.798 0.718 * E**2 1.000 1.000 1.000 1.000 E**3 1.526 1.329 1.596 1.916 * E**4 2.869 2.000 3.000 4.500 * E**5 6.483 3.323 6.383 12.260 * E**6 17.102 6.000 15.000 37.500 * mod(E**2-1) 0.856 0.736 0.968 1.145 * (E**2-1)**2 1.869 1.000 2.000 3.500 * (E**2-1)**3 10.495 2.000 8.000 26.000 * (mod(E**2-1))**3 11.046 2.415 8.691 26.903 * n(z) cumulative probability distribution z all data acentric centric hypercentric a. c. h. 0.1 0.171 0.095 0.248 0.368 * 0.2 0.264 0.181 0.345 0.463 * 0.3 0.335 0.259 0.416 0.526 * 0.4 0.394 0.330 0.473 0.574 * 0.5 0.450 0.393 0.520 0.612 * 0.6 0.506 0.451 0.561 0.643 * 0.7 0.555 0.503 0.597 0.670 * 0.8 0.600 0.551 0.629 0.694 * 0.9 0.639 0.593 0.657 0.715 * 1.0 0.671 0.632 0.683 0.733 * 1.2 0.730 0.699 0.727 0.765 * 1.4 0.776 0.753 0.763 0.791 * 1.6 0.813 0.798 0.794 0.813 * 1.8 0.842 0.835 0.820 0.832 * 2.0 0.867 0.865 0.843 0.848 * 2.2 0.889 0.889 0.862 0.863 * 2.4 0.904 0.909 0.879 0.875 * 2.6 0.919 0.926 0.893 0.886 * 2.8 0.928 0.939 0.906 0.896 * 3.0 0.938 0.950 0.917 0.905 * 3.2 0.945 0.959 0.926 0.913 * 3.4 0.950 0.967 0.935 0.920 * 3.6 0.956 0.973 0.942 0.926 * 3.8 0.962 0.978 0.949 0.932 * 4.0 0.966 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 4205 3721 3169 2646 2199 1793 1445 1163 916 712 E 1.6 1.7 1.8 1.9 2.0 2.1 2.2 2.3 2.4 2.5 number 565 451 361 293 231 190 148 113 87 76 Number and percentage Number and percentage of F's > param * sigma(F) of F's > limit number percentage param number percentage limit 5143 76% 0.50 672 10% 12.78 4452 66% 1.00 1344 20% 9.17 4304 64% 1.50 2016 30% 7.34 4226 63% 2.00 2688 40% 6.14 3999 59% 2.50 3360 50% 5.30 3713 55% 3.00 4032 60% 4.58 3402 51% 3.50 4704 70% 3.83 3130 47% 4.00 5376 80% 2.95 2885 43% 4.50 6048 90% 1.51 2670 40% 5.00 6720 100% 0.00 348 largest E-values > 1.826 to phase. ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 1 3 9 -24 4.493 >6 2 4 9 -21 4.247 3.55 3 2 12 17 4.054 4.72 4 0 10 14 3.999 >6 5 2 1 3 3.815 >6 6 3 3 29 3.723 2.75 7 3 5 4 3.703 >6 8 4 9 18 3.686 >6 9 5 4 -5 3.589 >6 10 4 1 5 3.559 >6 . . . . . . . . . 1000 smallest E-values for psi0 and negative quartets ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 6716 4 15 -10 0.000 0.00 6717 7 10 3 0.000 0.00 6718 2 15 2 0.000 0.00 6719 2 9 -33 0.000 0.00 6720 1 11 30 0.000 0.00 6721 1 15 6 0.000 0.00 6722 2 5 -36 0.000 0.00 6723 4 15 -5 0.000 0.00 6724 5 13 12 0.000 0.00 6725 5 12 -9 0.000 0.00 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Invariants routine Release 01.00 2007src0902r in P2(1)/c ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 5299 strong triplets found among 348 strongest reflections (E-min = 1.826) strengthned by 43 free vectors using P-10 formula Used 15 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. 5299 5290 5287 5287 5281 5280 5275 5264 5258 5238 g 2.0 2.5 3.0 3.5 4.0 5.0 6.0 7.0 9.0 10.0 no. 5217 5177 5134 5088 5029 4876 4597 4240 3411 2939 8000 Psi-zero triplets found among 348 strongest reflections and the 1000 weakest reflections Quartets statistic 9000 negative quartets found ( 4000 stored ) among 8000 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 3890 3832 3787 3734 3672 3562 3421 3248 2859 g 2.0 2.5 3.0 3.5 4.0 5.0 6.0 7.0 9.0 10.0 no. 2436 1930 1516 1199 947 570 381 253 101 58 number of relationships calculated stored positive estimated triplets 5203 5203 negative estimated triplets 92 92 psi-zero triplets 8000 8000 negative estimated quartets 3510 3510 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Phase routine Release 01.00 2007src0902r in P2(1)/c ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of Pos. Est. Triplets = 5203 with G > 0.23 Number of Neg. Est. Triplets = 84 with |G| > 0.60 Number of Neg. Est. Quartets = 1000 with |G| > 0.20 Number of refl. to phase = 348 Number of random phases = 116 Number of reflexions in LSQ = 4703 ( 70% of total, F's > 3.829 ) Number of atoms to locate = 44.00 Number of atoms used in LSQ = 53.00 Observations / Parameters = 22.18 Resolution & grid step (Ang) = 0.77 0.33 Fourier map grid points = 24 40 96 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: 7.37 13.25 30.32 0.50 0.00 0.00 Cheshire cell: 3.69 6.62 15.16 Transf. Matrix 0.00 0.50 0.00 Grid: 0.09 0.05 0.02 0.00 0.00 0.50 Grid points: 12 20 46 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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 ( 1) 2.234 2 2 ( 56) 2.234 2 3 ( 74) 2.231 2 4 ( 11) 2.230 1 5 ( 57) 2.216 1 6 ( 73) 1.924 2 7 ( 53) 1.910 19 8 ( 12) 1.893 14 9 ( 91) 1.845 26 10 ( 59) 1.843 10 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Extending phases for Block # 1 Set 1 Trial 1 eFom = 2.234 UnDet 1% Trial 1 End of DSR - Final FOM = 3.316 R% = 26.36 25.39 22.78 20.27 20.93 21.30 15.93 15.01 14.75 14.79 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final interpretation *** 2007src0902r 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 Fe 1.170 1.15 2.81 55.00 180.00 26 Cl 0.990 1.04 2.59 80.00 155.00 17 N 0.750 0.90 2.30 80.00 155.00 7 C 0.770 0.91 2.33 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 2 Fe Fe 55. - 180. 2 2 Cl Cl 80. - 155. 3 4 N N 80. - 155. 4 45 C C 80. - 155. range of bond distances used to build fragments group group 1 group 2 group 3 group 4 1 (1.40-2.81) (1.30-2.59) (1.15-2.30) (1.16-2.33) 2 (1.19-2.38) (1.04-2.09) (1.06-2.11) 3 (0.90-1.80) (0.91-1.82) 4 (0.92-1.85) ------------------------------------------------------------------------------ interpeak distances up to 2.75 1) 7( 1) 2.05 11( 1) 2.06 23( 1) 2.04 26( 1) 2.07 27( 1) 2.05 31( 1) 2.07 33( 1) 2.05 36( 1) 2.03 37( 1) 2.07 38( 1) 2.04 45( 1) 0.98 2) 16( 1) 2.07 18( 1) 2.04 22( 1) 2.05 24( -1) 2.04 28( -1) 2.04 30( 1) 2.06 39( 1) 2.03 42( 1) 2.04 43( 1) 2.05 44( -1) 2.05 51( 1) 1.22 3) 29( 1) 1.75 47( 1) 1.24 4) 9( 1) 1.75 5) 12( 1) 1.14 14( 1) 1.46 52( 1) 1.42 6) 21( 2) 1.16 32( 1) 1.44 7) 1( 1) 2.05 15( 1) 1.50 36( 1) 1.41 37( 1) 1.46 8) 25( 1) 1.45 32( 1) 1.38 34( 1) 1.41 9) 4( 1) 1.75 10( 1) 1.39 19( 1) 1.44 10) 9( 1) 1.39 14( 1) 1.39 11) 1( 1) 2.06 37( 1) 1.45 38( 1) 1.44 45( 1) 1.76 12) 5( 1) 1.14 13) 29( 1) 1.39 32( 1) 1.41 14) 5( 1) 1.46 10( 1) 1.39 40( 1) 1.41 52( 1) 1.86 15) 7( 1) 1.50 29( 1) 1.39 34( 1) 1.41 16) 2( 1) 2.07 19( 1) 1.50 22( 1) 1.40 39( 1) 1.43 51( 1) 1.33 17) 25( 1) 1.14 18) 2( 1) 2.04 24( -1) 1.43 39( 1) 1.42 51( 1) 1.16 19) 9( 1) 1.44 16( 1) 1.50 20( 1) 1.38 20) 19( 1) 1.38 40( 1) 1.38 21) 6( 2) 1.16 22) 2( 1) 2.05 16( 1) 1.40 24( -1) 1.46 51( 1) 1.51 23) 1( 1) 2.04 26( 1) 1.42 31( 1) 1.44 46( 1) 1.71 48( 1) 1.14 49( 1) 1.27 24) 2( -1) 2.04 18( -1) 1.43 22( -1) 1.46 51( -1) 1.42 25) 8( 1) 1.45 17( 1) 1.14 26) 1( 1) 2.07 23( 1) 1.42 27( 1) 1.42 45( 1) 1.61 48( 1) 1.75 27) 1( 1) 2.05 26( 1) 1.42 33( 1) 1.43 28) 2( -1) 2.04 43( -1) 1.42 44( 1) 1.39 29) 3( 1) 1.75 13( 1) 1.39 15( 1) 1.39 30) 2( 1) 2.06 42( 1) 1.45 43( 1) 1.45 31) 1( 1) 2.07 23( 1) 1.44 33( 1) 1.43 48( 1) 1.05 49( 1) 1.78 32) 6( 1) 1.44 8( 1) 1.38 13( 1) 1.41 33) 1( 1) 2.05 27( 1) 1.43 31( 1) 1.43 48( 1) 1.59 34) 8( 1) 1.41 15( 1) 1.41 35) 41( 2) 1.14 36) 1( 1) 2.03 7( 1) 1.41 38( 1) 1.40 37) 1( 1) 2.07 7( 1) 1.46 11( 1) 1.45 53( 1) 1.03 38) 1( 1) 2.04 11( 1) 1.44 36( 1) 1.40 46( 1) 1.75 39) 2( 1) 2.03 16( 1) 1.43 18( 1) 1.42 51( 1) 1.10 40) 14( 1) 1.41 20( 1) 1.38 41( 1) 1.47 41) 35( 2) 1.14 40( 1) 1.47 42) 2( 1) 2.04 30( 1) 1.45 44( -1) 1.43 43) 2( 1) 2.05 28( -1) 1.42 30( 1) 1.45 50( 1) 1.07 44) 2( -1) 2.05 28( 1) 1.39 42( -1) 1.43 45) 1( 1) 0.98 11( 1) 1.76 26( 1) 1.61 48( 1) 1.60 46) 23( 1) 1.71 38( 1) 1.75 49( 1) 1.05 47) 3( 1) 1.24 48) 23( 1) 1.14 26( 1) 1.75 31( 1) 1.05 33( 1) 1.59 45( 1) 1.60 49) 23( 1) 1.27 31( 1) 1.78 46( 1) 1.05 50) 43( 1) 1.07 51) 2( 1) 1.22 16( 1) 1.33 18( 1) 1.16 22( 1) 1.51 24( -1) 1.42 39( 1) 1.10 52) 5( 1) 1.42 14( 1) 1.86 53) 37( 1) 1.03 accepted distances in this interpretation 1) 7( 1) 2.05 11( 1) 2.06 23( 1) 2.04 26( 1) 2.07 27( 1) 2.05 31( 1) 2.07 33( 1) 2.05 36( 1) 2.03 37( 1) 2.07 38( 1) 2.04 2) 16( 1) 2.07 18( 1) 2.04 22( 1) 2.05 24( -1) 2.04 28( -1) 2.04 30( 1) 2.06 39( 1) 2.03 42( 1) 2.04 43( 1) 2.05 44( -1) 2.05 51( 1) 1.22 3) 29( 1) 1.75 47( 1) 1.24 4) 9( 1) 1.75 5) 12( 1) 1.14 14( 1) 1.46 52( 1) 1.42 6) 21( 2) 1.16 32( 1) 1.44 7) 1( 1) 2.05 15( 1) 1.50 36( 1) 1.41 37( 1) 1.46 8) 25( 1) 1.45 32( 1) 1.38 34( 1) 1.41 9) 4( 1) 1.75 10( 1) 1.39 19( 1) 1.44 10) 9( 1) 1.39 14( 1) 1.39 11) 1( 1) 2.06 37( 1) 1.45 38( 1) 1.44 45( 1) 1.76 12) 5( 1) 1.14 13) 29( 1) 1.39 32( 1) 1.41 14) 5( 1) 1.46 10( 1) 1.39 40( 1) 1.41 52( 1) 1.86 15) 7( 1) 1.50 29( 1) 1.39 34( 1) 1.41 16) 2( 1) 2.07 19( 1) 1.50 22( 1) 1.40 39( 1) 1.43 51( 1) 1.33 17) 25( 1) 1.14 18) 2( 1) 2.04 24( -1) 1.43 39( 1) 1.42 51( 1) 1.16 19) 9( 1) 1.44 16( 1) 1.50 20( 1) 1.38 20) 19( 1) 1.38 40( 1) 1.38 21) 6( 2) 1.16 22) 2( 1) 2.05 16( 1) 1.40 24( -1) 1.46 51( 1) 1.51 23) 1( 1) 2.04 26( 1) 1.42 31( 1) 1.44 46( 1) 1.71 48( 1) 1.14 49( 1) 1.27 24) 2( -1) 2.04 18( -1) 1.43 22( -1) 1.46 51( -1) 1.42 25) 8( 1) 1.45 17( 1) 1.14 26) 1( 1) 2.07 23( 1) 1.42 27( 1) 1.42 45( 1) 1.61 48( 1) 1.75 27) 1( 1) 2.05 26( 1) 1.42 33( 1) 1.43 28) 2( -1) 2.04 43( -1) 1.42 44( 1) 1.39 29) 3( 1) 1.75 13( 1) 1.39 15( 1) 1.39 30) 2( 1) 2.06 42( 1) 1.45 43( 1) 1.45 31) 1( 1) 2.07 23( 1) 1.44 33( 1) 1.43 48( 1) 1.05 49( 1) 1.78 32) 6( 1) 1.44 8( 1) 1.38 13( 1) 1.41 33) 1( 1) 2.05 27( 1) 1.43 31( 1) 1.43 48( 1) 1.59 34) 8( 1) 1.41 15( 1) 1.41 35) 41( 2) 1.14 36) 1( 1) 2.03 7( 1) 1.41 38( 1) 1.40 37) 1( 1) 2.07 7( 1) 1.46 11( 1) 1.45 53( 1) 1.03 38) 1( 1) 2.04 11( 1) 1.44 36( 1) 1.40 46( 1) 1.75 39) 2( 1) 2.03 16( 1) 1.43 18( 1) 1.42 51( 1) 1.10 40) 14( 1) 1.41 20( 1) 1.38 41( 1) 1.47 41) 35( 2) 1.14 40( 1) 1.47 42) 2( 1) 2.04 30( 1) 1.45 44( -1) 1.43 43) 2( 1) 2.05 28( -1) 1.42 30( 1) 1.45 50( 1) 1.07 44) 2( -1) 2.05 28( 1) 1.39 42( -1) 1.43 45) 11( 1) 1.76 26( 1) 1.61 48( 1) 1.60 46) 23( 1) 1.71 38( 1) 1.75 49( 1) 1.05 47) 3( 1) 1.24 48) 23( 1) 1.14 26( 1) 1.75 31( 1) 1.05 33( 1) 1.59 45( 1) 1.60 49) 23( 1) 1.27 31( 1) 1.78 46( 1) 1.05 50) 43( 1) 1.07 51) 2( 1) 1.22 16( 1) 1.33 18( 1) 1.16 22( 1) 1.51 24( -1) 1.42 39( 1) 1.10 52) 5( 1) 1.42 14( 1) 1.86 53) 37( 1) 1.03 bond angles in this interpretation ( 7( 1) - 1 - 11( 1)) 68.6 ( 7( 1) - 1 - 23( 1)) 121.2 ( 7( 1) - 1 - 26( 1)) 152.6 ( 7( 1) - 1 - 27( 1)) 167.1 ( 7( 1) - 1 - 31( 1)) 110.8 ( 7( 1) - 1 - 33( 1)) 131.1 ( 7( 1) - 1 - 36( 1)) 40.3 ( 7( 1) - 1 - 37( 1)) 41.6 ( 7( 1) - 1 - 38( 1)) 67.8 ( 11( 1) - 1 - 23( 1)) 129.5 ( 11( 1) - 1 - 26( 1)) 106.4 ( 11( 1) - 1 - 27( 1)) 113.6 ( 11( 1) - 1 - 31( 1)) 169.3 ( 11( 1) - 1 - 33( 1)) 147.7 ( 11( 1) - 1 - 36( 1)) 68.8 ( 11( 1) - 1 - 37( 1)) 41.2 ( 11( 1) - 1 - 38( 1)) 41.3 ( 23( 1) - 1 - 26( 1)) 40.3 ( 23( 1) - 1 - 27( 1)) 68.1 ( 23( 1) - 1 - 31( 1)) 40.9 ( 23( 1) - 1 - 33( 1)) 67.5 ( 23( 1) - 1 - 36( 1)) 153.1 ( 23( 1) - 1 - 37( 1)) 109.8 ( 23( 1) - 1 - 38( 1)) 166.5 ( 26( 1) - 1 - 27( 1)) 40.2 ( 26( 1) - 1 - 31( 1)) 68.9 ( 26( 1) - 1 - 33( 1)) 67.7 ( 26( 1) - 1 - 36( 1)) 165.1 ( 26( 1) - 1 - 37( 1)) 116.7 ( 26( 1) - 1 - 38( 1)) 127.1 ( 27( 1) - 1 - 31( 1)) 69.6 ( 27( 1) - 1 - 33( 1)) 41.0 ( 27( 1) - 1 - 36( 1)) 127.4 ( 27( 1) - 1 - 37( 1)) 147.7 ( 27( 1) - 1 - 38( 1)) 104.9 ( 31( 1) - 1 - 33( 1)) 40.7 ( 31( 1) - 1 - 36( 1)) 118.2 ( 31( 1) - 1 - 37( 1)) 131.3 ( 31( 1) - 1 - 38( 1)) 149.2 ( 33( 1) - 1 - 36( 1)) 108.4 ( 33( 1) - 1 - 37( 1)) 170.5 ( 33( 1) - 1 - 38( 1)) 115.4 ( 36( 1) - 1 - 37( 1)) 69.6 ( 36( 1) - 1 - 38( 1)) 40.2 ( 37( 1) - 1 - 38( 1)) 69.5 ( 16( 1) - 2 - 18( 1)) 67.9 ( 16( 1) - 2 - 22( 1)) 39.8 ( 16( 1) - 2 - 24( -1)) 68.2 ( 16( 1) - 2 - 28( -1)) 160.4 ( 16( 1) - 2 - 30( 1)) 110.5 ( 16( 1) - 2 - 39( 1)) 40.8 ( 16( 1) - 2 - 42( 1)) 124.5 ( 16( 1) - 2 - 43( 1)) 125.6 ( 16( 1) - 2 - 44( -1)) 159.6 ( 16( 1) - 2 - 51( 1)) 37.7 ( 18( 1) - 2 - 22( 1)) 69.2 ( 18( 1) - 2 - 24( -1)) 41.0 ( 18( 1) - 2 - 28( -1)) 105.3 ( 18( 1) - 2 - 30( 1)) 159.0 ( 18( 1) - 2 - 39( 1)) 41.0 ( 18( 1) - 2 - 42( 1)) 157.2 ( 18( 1) - 2 - 43( 1)) 121.1 ( 18( 1) - 2 - 44( -1)) 120.8 ( 18( 1) - 2 - 51( 1)) 30.5 ( 22( 1) - 2 - 24( -1)) 41.7 ( 22( 1) - 2 - 28( -1)) 157.1 ( 22( 1) - 2 - 30( 1)) 123.9 ( 22( 1) - 2 - 39( 1)) 69.2 ( 22( 1) - 2 - 42( 1)) 107.1 ( 22( 1) - 2 - 43( 1)) 160.9 ( 22( 1) - 2 - 44( -1)) 122.6 ( 22( 1) - 2 - 51( 1)) 47.0 ( 24( -1) - 2 - 28( -1)) 119.7 ( 24( -1) - 2 - 30( 1)) 159.5 ( 24( -1) - 2 - 39( 1)) 69.4 ( 24( -1) - 2 - 42( 1)) 121.2 ( 24( -1) - 2 - 43( 1)) 156.2 ( 24( -1) - 2 - 44( -1)) 105.4 ( 24( -1) - 2 - 51( 1)) 43.2 ( 28( -1) - 2 - 30( 1)) 68.8 ( 28( -1) - 2 - 39( 1)) 122.1 ( 28( -1) - 2 - 42( 1)) 68.8 ( 28( -1) - 2 - 43( 1)) 40.8 ( 28( -1) - 2 - 44( -1)) 39.8 ( 28( -1) - 2 - 51( 1)) 134.6 ( 30( 1) - 2 - 39( 1)) 123.9 ( 30( 1) - 2 - 42( 1)) 41.4 ( 30( 1) - 2 - 43( 1)) 41.4 ( 30( 1) - 2 - 44( -1)) 68.4 ( 30( 1) - 2 - 51( 1)) 145.2 ( 39( 1) - 2 - 42( 1)) 160.6 ( 39( 1) - 2 - 43( 1)) 107.3 ( 39( 1) - 2 - 44( -1)) 157.2 ( 39( 1) - 2 - 51( 1)) 27.3 ( 42( 1) - 2 - 43( 1)) 69.7 ( 42( 1) - 2 - 44( -1)) 40.9 ( 42( 1) - 2 - 51( 1)) 154.1 ( 43( 1) - 2 - 44( -1)) 68.0 ( 43( 1) - 2 - 51( 1)) 133.8 ( 44( -1) - 2 - 51( 1)) 146.3 ( 29( 1) - 3 - 47( 1)) 133.6 ( 12( 1) - 5 - 14( 1)) 177.8 ( 12( 1) - 5 - 52( 1)) 101.1 ( 14( 1) - 5 - 52( 1)) 80.2 ( 21( 2) - 6 - 32( 1)) 177.5 ( 1( 1) - 7 - 15( 1)) 128.1 ( 1( 1) - 7 - 36( 1)) 69.3 ( 1( 1) - 7 - 37( 1)) 69.8 ( 15( 1) - 7 - 36( 1)) 126.1 ( 15( 1) - 7 - 37( 1)) 124.6 ( 36( 1) - 7 - 37( 1)) 109.3 ( 25( 1) - 8 - 32( 1)) 121.7 ( 25( 1) - 8 - 34( 1)) 118.6 ( 32( 1) - 8 - 34( 1)) 119.7 ( 4( 1) - 9 - 10( 1)) 116.6 ( 4( 1) - 9 - 19( 1)) 121.0 ( 10( 1) - 9 - 19( 1)) 122.4 ( 9( 1) - 10 - 14( 1)) 118.6 ( 1( 1) - 11 - 37( 1)) 69.7 ( 1( 1) - 11 - 38( 1)) 68.7 ( 1( 1) - 11 - 45( 1)) 28.5 ( 37( 1) - 11 - 38( 1)) 107.9 ( 37( 1) - 11 - 45( 1)) 76.6 ( 38( 1) - 11 - 45( 1)) 91.5 ( 29( 1) - 13 - 32( 1)) 117.0 ( 5( 1) - 14 - 10( 1)) 118.9 ( 5( 1) - 14 - 40( 1)) 121.1 ( 5( 1) - 14 - 52( 1)) 48.9 ( 10( 1) - 14 - 40( 1)) 120.0 ( 10( 1) - 14 - 52( 1)) 148.7 ( 40( 1) - 14 - 52( 1)) 80.4 ( 7( 1) - 15 - 29( 1)) 125.0 ( 7( 1) - 15 - 34( 1)) 117.4 ( 29( 1) - 15 - 34( 1)) 117.5 ( 2( 1) - 16 - 19( 1)) 125.7 ( 2( 1) - 16 - 22( 1)) 69.6 ( 2( 1) - 16 - 39( 1)) 68.1 ( 2( 1) - 16 - 51( 1)) 34.1 ( 19( 1) - 16 - 22( 1)) 129.0 ( 19( 1) - 16 - 39( 1)) 121.1 ( 19( 1) - 16 - 51( 1)) 154.4 ( 22( 1) - 16 - 39( 1)) 109.8 ( 22( 1) - 16 - 51( 1)) 67.2 ( 39( 1) - 16 - 51( 1)) 46.7 ( 2( 1) - 18 - 24( -1)) 69.4 ( 2( 1) - 18 - 39( 1)) 69.2 ( 2( 1) - 18 - 51( 1)) 32.1 ( 24( -1) - 18 - 39( 1)) 108.6 ( 24( -1) - 18 - 51( 1)) 65.4 ( 39( 1) - 18 - 51( 1)) 48.9 ( 9( 1) - 19 - 16( 1)) 121.1 ( 9( 1) - 19 - 20( 1)) 116.7 ( 16( 1) - 19 - 20( 1)) 121.9 ( 19( 1) - 20 - 40( 1)) 121.9 ( 2( 1) - 22 - 16( 1)) 70.5 ( 2( 1) - 22 - 24( -1)) 68.5 ( 2( 1) - 22 - 51( 1)) 36.1 ( 16( 1) - 22 - 24( -1)) 107.0 ( 16( 1) - 22 - 51( 1)) 54.1 ( 24( -1) - 22 - 51( 1)) 57.0 ( 1( 1) - 23 - 26( 1)) 71.1 ( 1( 1) - 23 - 31( 1)) 70.7 ( 1( 1) - 23 - 46( 1)) 154.2 ( 1( 1) - 23 - 48( 1)) 24.6 ( 1( 1) - 23 - 49( 1)) 152.7 ( 26( 1) - 23 - 31( 1)) 110.4 ( 26( 1) - 23 - 46( 1)) 130.1 ( 26( 1) - 23 - 48( 1)) 85.8 ( 26( 1) - 23 - 49( 1)) 119.5 ( 31( 1) - 23 - 46( 1)) 107.5 ( 31( 1) - 23 - 48( 1)) 46.2 ( 31( 1) - 23 - 49( 1)) 82.1 ( 46( 1) - 23 - 48( 1)) 144.0 ( 46( 1) - 23 - 49( 1)) 37.8 ( 48( 1) - 23 - 49( 1)) 128.3 ( 2( -1) - 24 - 18( -1)) 69.5 ( 2( -1) - 24 - 22( -1)) 69.8 ( 2( -1) - 24 - 51( -1)) 36.0 ( 18( -1) - 24 - 22( -1)) 107.3 ( 18( -1) - 24 - 51( -1)) 48.3 ( 22( -1) - 24 - 51( -1)) 63.5 ( 8( 1) - 25 - 17( 1)) 177.0 ( 1( 1) - 26 - 23( 1)) 68.6 ( 1( 1) - 26 - 27( 1)) 68.9 ( 1( 1) - 26 - 45( 1)) 27.6 ( 1( 1) - 26 - 48( 1)) 32.3 ( 23( 1) - 26 - 27( 1)) 107.7 ( 23( 1) - 26 - 45( 1)) 83.3 ( 23( 1) - 26 - 48( 1)) 40.5 ( 27( 1) - 26 - 45( 1)) 84.6 ( 27( 1) - 26 - 48( 1)) 75.1 ( 45( 1) - 26 - 48( 1)) 56.6 ( 1( 1) - 27 - 26( 1)) 70.9 ( 1( 1) - 27 - 33( 1)) 69.6 ( 26( 1) - 27 - 33( 1)) 107.2 ( 2( -1) - 28 - 43( -1)) 69.9 ( 2( -1) - 28 - 44( 1)) 70.5 ( 43( -1) - 28 - 44( 1)) 108.9 ( 3( 1) - 29 - 13( 1)) 114.5 ( 3( 1) - 29 - 15( 1)) 121.5 ( 13( 1) - 29 - 15( 1)) 123.9 ( 2( 1) - 30 - 42( 1)) 68.4 ( 2( 1) - 30 - 43( 1)) 68.6 ( 42( 1) - 30 - 43( 1)) 107.1 ( 1( 1) - 31 - 23( 1)) 68.4 ( 1( 1) - 31 - 33( 1)) 68.9 ( 1( 1) - 31 - 48( 1)) 16.6 ( 1( 1) - 31 - 49( 1)) 113.4 ( 23( 1) - 31 - 33( 1)) 104.6 ( 23( 1) - 31 - 48( 1)) 51.9 ( 23( 1) - 31 - 49( 1)) 45.0 ( 33( 1) - 31 - 48( 1)) 78.3 ( 33( 1) - 31 - 49( 1)) 120.7 ( 48( 1) - 31 - 49( 1)) 96.9 ( 6( 1) - 32 - 8( 1)) 120.2 ( 6( 1) - 32 - 13( 1)) 118.5 ( 8( 1) - 32 - 13( 1)) 121.3 ( 1( 1) - 33 - 27( 1)) 69.4 ( 1( 1) - 33 - 31( 1)) 70.4 ( 1( 1) - 33 - 48( 1)) 32.5 ( 27( 1) - 33 - 31( 1)) 110.0 ( 27( 1) - 33 - 48( 1)) 80.0 ( 31( 1) - 33 - 48( 1)) 40.0 ( 8( 1) - 34 - 15( 1)) 120.6 ( 1( 1) - 36 - 7( 1)) 70.4 ( 1( 1) - 36 - 38( 1)) 70.1 ( 7( 1) - 36 - 38( 1)) 108.7 ( 1( 1) - 37 - 7( 1)) 68.6 ( 1( 1) - 37 - 11( 1)) 69.1 ( 1( 1) - 37 - 53( 1)) 128.1 ( 7( 1) - 37 - 11( 1)) 105.3 ( 7( 1) - 37 - 53( 1)) 129.1 ( 11( 1) - 37 - 53( 1)) 125.5 ( 1( 1) - 38 - 11( 1)) 70.1 ( 1( 1) - 38 - 36( 1)) 69.7 ( 1( 1) - 38 - 46( 1)) 160.7 ( 11( 1) - 38 - 36( 1)) 108.7 ( 11( 1) - 38 - 46( 1)) 124.9 ( 36( 1) - 38 - 46( 1)) 92.5 ( 2( 1) - 39 - 16( 1)) 71.0 ( 2( 1) - 39 - 18( 1)) 69.9 ( 2( 1) - 39 - 51( 1)) 30.6 ( 16( 1) - 39 - 18( 1)) 107.1 ( 16( 1) - 39 - 51( 1)) 61.9 ( 18( 1) - 39 - 51( 1)) 53.2 ( 14( 1) - 40 - 20( 1)) 120.5 ( 14( 1) - 40 - 41( 1)) 119.1 ( 20( 1) - 40 - 41( 1)) 120.4 ( 35( 2) - 41 - 40( 1)) 179.0 ( 2( 1) - 42 - 30( 1)) 70.2 ( 2( 1) - 42 - 44( -1)) 69.9 ( 30( 1) - 42 - 44( -1)) 106.8 ( 2( 1) - 43 - 28( -1)) 69.3 ( 2( 1) - 43 - 30( 1)) 69.9 ( 2( 1) - 43 - 50( 1)) 118.6 ( 28( -1) - 43 - 30( 1)) 107.4 ( 28( -1) - 43 - 50( 1)) 126.4 ( 30( 1) - 43 - 50( 1)) 125.6 ( 2( -1) - 44 - 28( 1)) 69.7 ( 2( -1) - 44 - 42( -1)) 69.2 ( 28( 1) - 44 - 42( -1)) 109.7 ( 11( 1) - 45 - 26( 1)) 157.4 ( 11( 1) - 45 - 48( 1)) 134.1 ( 26( 1) - 45 - 48( 1)) 66.1 ( 23( 1) - 46 - 38( 1)) 154.5 ( 23( 1) - 46 - 49( 1)) 47.8 ( 38( 1) - 46 - 49( 1)) 118.1 ( 23( 1) - 48 - 26( 1)) 53.7 ( 23( 1) - 48 - 31( 1)) 81.9 ( 23( 1) - 48 - 33( 1)) 111.2 ( 23( 1) - 48 - 45( 1)) 93.3 ( 26( 1) - 48 - 31( 1)) 111.1 ( 26( 1) - 48 - 33( 1)) 86.4 ( 26( 1) - 48 - 45( 1)) 57.4 ( 31( 1) - 48 - 33( 1)) 61.7 ( 31( 1) - 48 - 45( 1)) 167.4 ( 33( 1) - 48 - 45( 1)) 109.9 ( 23( 1) - 49 - 31( 1)) 52.9 ( 23( 1) - 49 - 46( 1)) 94.3 ( 31( 1) - 49 - 46( 1)) 125.6 ( 2( 1) - 51 - 16( 1)) 108.2 ( 2( 1) - 51 - 18( 1)) 117.5 ( 2( 1) - 51 - 22( 1)) 96.9 ( 2( 1) - 51 - 24( -1)) 100.8 ( 2( 1) - 51 - 39( 1)) 122.1 ( 16( 1) - 51 - 18( 1)) 133.6 ( 16( 1) - 51 - 22( 1)) 58.7 ( 16( 1) - 51 - 24( -1)) 113.6 ( 16( 1) - 51 - 39( 1)) 71.4 ( 18( 1) - 51 - 22( 1)) 119.9 ( 18( 1) - 51 - 24( -1)) 66.3 ( 18( 1) - 51 - 39( 1)) 77.9 ( 22( 1) - 51 - 24( -1)) 59.5 ( 22( 1) - 51 - 39( 1)) 124.4 ( 24( -1) - 51 - 39( 1)) 133.6 ( 5( 1) - 52 - 14( 1)) 50.8 ------------------------------------------------------------------------------ --------------------- overall plot of the structure ------------------------- ------------ projection on l.s.q. plane ---- scale : 1.91 cms/a ------------ *50 43 * * 42 * * * 2 * 41 * * * 18 51 39 20 * * * * 40 * 16 * * * * 19 22 30 * * 14 * * * * 5 9 * * * 10 6 47 * * * * 13 * * * 4 * * 32 3 * * * * 29 52 * * 8 * * * * 44 25 15 * 35 17 53 * * 34 12 2824 46 * 37 * * 7 * 49 23 * * *48 31 11 45 * * * 1 36 26 * 38* 21 33 27 --------------------- partial plot for fragment 1 ------------------------- ------------ projection on l.s.q. plane ---- scale : 2.26 cms/a ------------ 25 * * 8 * *46 * * 23 * 34 6 * * * * * * 32 * * 1 * * * 15 * * * * * * 7 13 * * * * 29 11 * * 3 * * 47 ---------------------------------------------------------------------------- fragment number 1 , 14 peaks included peak 1 3 6 7 8 11 13 15 23 25 27 29 32 linked to 7 29 32 1 25 1 29 7 1 8 1 3 6 11 47 15 32 32 29 46 13 8 23 34 34 15 13 27 peak 34 46 47 linked to 8 23 3 15 --------------------- partial plot for fragment 2 ------------------------- ------------ projection on l.s.q. plane ---- scale : 2.50 cms/a ------------ 4 * * 9 18 * 16 * * * * * 10 * * * * 19 2 * * 42* * * * * 14 * 20 * * * * * 5 * 40 43 * * * 50 * 41 ---------------------------------------------------------------------------- fragment number 2 , 15 peaks included peak 2 4 5 9 10 14 16 18 19 20 40 41 42 linked to 16 9 14 4 9 5 2 2 9 19 14 40 2 18 10 14 10 19 16 40 20 42 19 40 20 41 43 peak 43 50 linked to 2 43 50 ------------------------------------------------------------------------------ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Output section *** 2007src0902r in P2(1)/c Final residual value = 14.75% Serial Atom Label Height*10 x y z Occ. B[iso] Frag 1) Fe Fe1 490 0.038 0.095 0.583 1.000 0.99 0 2) Fe Fe2 457 -0.475 0.690 0.568 1.000 1.29 0 3) Cl Cl1 271 0.112 0.461 0.596 1.000 1.69 0 4) Cl Cl2 268 -0.378 0.332 0.598 1.000 2.01 0 5) N N1 84 -0.572 0.361 0.758 1.000 2.59 0 6) C C1 78 -0.090 0.459 0.754 1.000 1.79 0 7) C C2 78 0.152 0.224 0.609 1.000 1.79 0 8) N N2 77 -0.004 0.297 0.722 1.000 2.60 0 9) C C3 76 -0.438 0.407 0.643 1.000 1.62 0 10) C C4 76 -0.487 0.357 0.680 1.000 1.56 0 11) C C5 75 0.205 0.162 0.540 1.000 1.64 0 12) C C6 75 0.399 0.320 0.789 1.000 1.85 0 13) C C7 74 0.009 0.452 0.679 1.000 1.58 0 14) C C8 74 -0.528 0.414 0.717 1.000 1.70 0 15) N N3 74 0.085 0.289 0.646 1.000 1.79 0 16) C C9 74 -0.357 0.567 0.601 1.000 1.70 0 17) C C10 73 -0.061 0.203 0.795 1.000 1.60 0 18) C C11 73 -0.201 0.685 0.563 1.000 2.06 0 19) C C12 72 -0.430 0.515 0.640 1.000 1.23 0 20) C C13 72 -0.471 0.568 0.678 1.000 1.49 0 21) N N4 71 0.138 0.003 0.715 1.000 1.79 0 22) C C14 71 -0.390 0.545 0.556 1.000 2.04 0 23) C C15 70 -0.237 0.075 0.578 1.000 1.95 0 24) C C16 70 0.290 0.381 0.468 1.000 2.00 0 25) C C17 70 -0.032 0.245 0.763 1.000 2.30 0 26) C C18 70 -0.158 0.017 0.545 1.000 1.31 0 27) C C19 70 -0.032 -0.050 0.566 1.000 1.49 0 28) C C20 69 -0.452 0.165 0.446 1.000 2.55 0 29) C C21 69 0.062 0.393 0.644 1.000 1.61 0 30) C C22 69 0.279 0.724 0.594 1.000 2.29 0 31) C C23 69 -0.167 0.043 0.621 1.000 2.27 0 32) C C24 69 -0.027 0.401 0.718 1.000 1.77 0 33) C C25 68 -0.042 -0.036 0.613 1.000 2.38 0 34) C C26 67 0.048 0.241 0.686 1.000 1.86 0 35) C C27 66 -0.403 0.123 0.715 1.000 1.95 0 36) C C28 65 0.274 0.142 0.615 1.000 1.72 0 37) C C29 64 0.103 0.238 0.562 1.000 2.21 0 38) C C30 63 0.309 0.105 0.573 1.000 1.90 0 39) C C31 62 -0.247 0.656 0.606 1.000 1.48 0 40) C C32 62 -0.519 0.519 0.716 1.000 1.73 0 41) C C33 59 -0.564 0.578 0.755 1.000 2.25 0 42) C C34 58 -0.742 0.698 0.547 1.000 2.40 0 43) C C35 54 -0.596 0.809 0.598 1.000 1.78 0 44) C C36 52 -0.362 0.230 0.476 1.000 2.57 0 45) Q Q1 41 0.004 0.099 0.551 1.000 1.79 0 46) Q Q2 32 -0.457 0.113 0.583 1.000 1.79 0 47) Q Q3 31 0.028 0.525 0.574 1.000 1.79 0 48) Q Q4 23 -0.095 0.075 0.596 1.000 1.79 0 49) Q Q5 22 -0.386 0.047 0.593 1.000 1.79 0 50) C C37 20 -0.536 0.838 0.628 1.000 1.79 0 51) Q Q6 19 -0.330 0.646 0.575 1.000 1.79 0 52) C C38 19 0.308 0.445 0.760 1.000 1.79 0 53) C C39 18 0.018 0.291 0.548 1.000 1.79 0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Final R value is 14.75% (Block 1, Set 1, # of LSQ Refinement 1)