ࡱ> '` R bjbj{P{P2::JJJJf  ^~       $ hKF* * ?  v   r `c^J( F  U 0 n (  XL6 ,Bp* *  dJJ Date: 16, 03, 2010 Name: Liang cheng-feng Advisor: Gan-Ong Phone: 886-2-789-8648 E-mail: tgong@chem.sinica.edu.tw Sample : i12158 Condition of recrystalization : Dissolved in ether slowly vaporized at -20 oC temperature Reaction scheme and proposes structure:  EMBED ChemDraw.Document.6.0  Method of collection: Crystal was mounted using n-nexane under room temperature Crystal morphology and size: Size: 0.18 x 0.18 x 0.20 mm3 Shape: prism Color : colourless ,56?FGW_`z   ɽɮ݊~pg~_jhozUh.WCJaJo(h.Wh.WCJH*aJo(h.W5CJ\aJo(h.W5CJ\aJhozCJaJo(hRhRCJaJmHo(sHhRh.WCJaJmHsHhRhRCJaJo(hRh.WCJaJhRCJaJo(h.WCJaJo(haCJaJo(h'CJaJo(h.WCJaJ#,?Wz 3 4 K gd.Wgd.W  / 0 2 3 4 J K ۿǥqqbTDhRCJEHOJQJ^JaJhRCJOJQJ^JaJh*CJOJQJ^JaJo(hzzCJOJQJ^JaJo(h'CJOJQJ^JaJo(hzzCJOJQJ^JaJh.WCJaJh.WCJaJhRCJaJo(h.WCJaJo(hRCJaJh.W5CJ\aJh.WCJaJo(h.W5CJ\aJo(jhozUjBJO hozUVo(hoz h*h2CJaJo(h*h*CJaJ01h2P. 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CS ChemDraw DrawingChemDraw Interchange FormatChemDraw.Document.6.09q Oh+'0l  ( 4 @LT\dDate: ongCONTENTS 1TableSummaryInformation( DocumentSummaryInformation8 VjCD0100ChemDraw 9.0OH3 4 @@' :;<   a  ffx# $$$$8 Arialx  f g'  fdd'`$$-B]g3 *#n ^;7,O} _;7.u' `;70O} a;72#n b;74gu' c;7?U|g  j;7BUܒu' l;+7!ɖuuu#aNH2yU|A 76 d *,  ;{77 e ,. 8 f .0  7DA99 g 02 : h 24  9;; i 4* A k 0? D m .B { ,y QOH5fǗR6]QU  ;SVH  ;7TVa  ;7UClQU  ;+h0pQVhQh0pAX # a NVvsH  ;7W5݁H  ;7XhQU  ;+4Q#Q4AX # a NY2* Y  ;7Z lg  ;7[Hl  ;+_5h[h_50p # a N\8da  ;]Ose ;71[QU]vij_ru n(+~vunU#p~vy#`Zr`3u o+؄q!}q؄"x# `Nah pb] qcmy|b` r+_\[x\_/c# `Nd]\ seWsQU tf kij u+Qm|fze|fQmm# `NgEk[ vh[m wil x j\dv y k zi_l {j_m |_`n }_co ~_fp `aq77.70 ( 0.19) C15 - C9 - C10 - C11 1.38 ( 0.32) C9 - C10 - C11 - C12 -1.98 ( 0.32) C10 - C11 - C12 - C13 -0.43 ( 0.30) C11 - C12 - C13 - C14 177.69 ( 0.19) C11 - C12 - C13 - C16 -110.13 ( 0.20) Zr1 - N2 - C14 - C9 86.95 ( 0.21) Zr2 - N2 - C14 - C9 70.34 ( 0.25) Zr1 - N2 - C14 - C13 -92.58 ( 0.19) Zr2 - N2 - C14 - C13 176.49 ( 0.18) C10 - C9 - C14 - N2 -4.19 ( 0.28) C15 - C9 - C14 - N2 -3.97 ( 0.28) C10 - C9 - C14 - C13 175.35 ( 0.17) C15 - C9 - C14 - C13 -177.06 ( 0.17) C12 - C13 - C14 - N2 4.81 ( 0.27) C16 - C13 - C14 - N2 3.40 ( 0.27) C12 - C13 - C14 - C9 -174.73 ( 0.17) C16 - C13 - C14 - C9 FMAP and GRID set by program FMAP 2 3 28 GRID -1.000 -2 -2 1.000 2 2 R1 = 0.0372 for 7377 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.81 at 0.4461 0.6541 0.2245 [ 0.88 A from N4 ] Deepest hole -0.33 at 0.4779 0.9472 0.2010 [ 0.67 A from ZR1 ] Mean = 0.00, Rms deviation from mean = 0.07 e/A^3, Highest memory used = 5642 / 35695 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.4461 0.6541 0.2245 1.00000 0.05 0.81 0.88 N4 1.93 C20 1.94 C19 2.20 H20A Q2 1 0.6376 1.2702 0.2931 1.00000 0.05 0.75 0.93 N8 1.94 C28 2.00 C27 2.22 H28A Q3 1 0.4787 1.1642 0.3191 1.00000 0.05 0.38 0.91 N7 1.19 ZR2 2.02 C25 2.17 C26 Q4 1 0.5252 0.6989 0.3975 1.00000 0.05 0.38 0.74 C13 0.81 C12 1.49 H12A 1.86 C14 Q5 1 0.3974 0.9191 0.1312 1.00000 0.05 0.37 0.93 N5 1.16 ZR1 2.07 C22 2.16 C21 Q6 1 0.5984 1.2372 0.3315 1.00000 0.05 0.36 0.59 N8 1.66 C27 1.88 C28 1.96 ZR2 Q7 1 0.6358 1.2978 0.3489 1.00000 0.05 0.33 0.57 N8 0.93 C27 1.48 H27B 1.54 H27A Q8 1 0.6005 1.1447 0.1733 1.00000 0.05 0.33 0.73 C1 0.75 C6 1.83 C2 1.84 C5 Q9 1 0.4143 0.8004 0.3279 1.00000 0.05 0.32 0.71 C9 0.81 C14 1.79 C10 1.90 C13 Q10 1 0.5863 1.0622 0.3681 1.00000 0.05 0.31 0.97 N6 1.13 ZR2 2.07 C24 2.20 H24C Q11 1 0.5536 1.0914 0.2534 1.00000 0.05 0.31 0.83 N1 1.51 ZR2 1.77 C6 2.40 H7C Q12 1 0.4775 1.1012 0.2826 1.00000 0.05 0.30 0.88 ZR2 1.73 N7 1.89 N1 2.07 N2 Q13 1 0.4770 1.2145 0.3332 1.00000 0.05 0.30 0.70 N7 1.71 ZR2 1.72 C26 1.89 C25 Q14 1 0.5022 0.7781 0.3604 1.00000 0.05 0.29 0.67 C13 0.85 C14 1.78 C12 1.92 C9 Q15 1 0.3524 0.8591 0.3311 1.00000 0.05 0.29 0.72 C9 0.80 C15 1.38 H15A 1.41 H15B Q16 1 0.5379 1.1972 0.1413 1.00000 0.05 0.29 0.72 C6 0.72 C5 1.80 C4 1.81 C1 Q17 1 0.4352 0.8331 0.1804 1.00000 0.05 0.28 0.93 ZR1 1.63 N4 2.00 N2 2.11 N5 Q18 1 0.4205 0.7055 0.4206 1.00000 0.05 0.28 0.74 C10 0.86 C11 1.45 H10A 1.57 H11A Q19 1 0.6628 1.0363 0.4405 1.00000 0.05 0.28 0.63 N6 0.83 C23 1.41 H23A 1.44 H23C Q20 1 0.4580 0.8966 0.2407 1.00000 0.05 0.28 0.75 N2 1.36 ZR1 1.93 C14 2.47 N1 Shortest distances between peaks (including symmetry equivalents) 3 13 0.61 6 7 0.88 3 12 0.98 4 14 1.08 2 7 1.15 8 16 1.15 2 6 1.26 9 15 1.27 17 20 1.28 5 17 1.30 9 14 1.41 10 19 1.53 12 13 1.57 11 12 1.65 10 12 2.00 5 20 2.00 3 10 2.03 6 10 2.04 4 18 2.05 9 18 2.06 1 17 2.07 6 11 2.10 10 11 2.12 8 11 2.13 6 13 2.14 3 6 2.14 4 9 2.14 12 20 2.31 3 11 2.32 14 18 2.33 2 11 2.33 15 18 2.34 10 13 2.38 9 20 2.38 11 16 2.40 6 12 2.40 14 20 2.51 2 8 2.56 14 15 2.57 1 20 2.60 11 20 2.60 7 10 2.73 11 13 2.78 1 14 2.79 7 13 2.79 1 9 2.80 7 11 2.87 2 16 2.89 6 19 2.92 3 7 2.92 2 10 3.00 Time profile in seconds ----------------------- 0.00: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 0.12: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.02: Set up l.s. refinement 0.00: Generate idealized H-atoms 2.55: Structure factors and derivatives 8.71: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.00: Apply other restraints 0.61: Solve l.s. equations 0.00: Generate HTAB table 0.05: Other dependent quantities, CIF, tables 0.06: Analysis of variance 0.03: Merge reflections for Fourier and .fcf 0.01: Fourier summations 0.09: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + i12158 finished at 18:49:07 Total elapsed time: 12.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Structure solved by Huy A. 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Approximate wavelength, cell and maximum 2-theta (from cosines etc.): 0.71076 9.443 7.171 18.146 90.002 90.619 90.018 71.94 ============================================================================== PART 1 - Refinement of parameters to model systematic errors Thresholds should now be specified for excluding reflections from the parameter refinement; these reflections may still be corrected and included in the final output .hkl file 59079 Reflections of which 6107 unique; 32.37 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 8 16 63 121 346 543 489 735 3786 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 2707 858 522 381 265 641 247 138 348 Settings for parameter refinement: Maximum resolution = 0.1000 A (Intensity/sigma) threshold = 1.500 Restraint esd for equal adjacent scale factors = 0.0050 Maximum odd and even orders for spherical harmonics = 3 6 31122 Reflections employed for parameter determination Effective data to parameter ratio = 14.87 wR2(int) = 0.0592 (selected reflections only, before parameter refinement) Cycle wR2(incid) wR2(diffr) Mean wt. 1 0.0564 0.0554 0.8960 2 0.0548 0.0546 0.8958 3 0.0545 0.0545 0.8955 4 0.0544 0.0544 0.8954 5 0.0544 0.0544 0.8954 6 0.0543 0.0543 0.8954 7 0.0543 0.0543 0.8954 8 0.0543 0.0543 0.8953 9 0.0543 0.0543 0.8953 10 0.0543 0.0543 0.8953 11 0.0543 0.0543 0.8953 12 0.0543 0.0543 0.8953 13 0.0543 0.0543 0.8953 14 0.0543 0.0543 0.8953 15 0.0543 0.0543 0.8953 16 0.0543 0.0543 0.8953 17 0.0543 0.0543 0.8953 18 0.0543 0.0543 0.8953 19 0.0543 0.0543 0.8953 20 0.0543 0.0543 0.8953 21 0.0543 0.0543 0.8953 22 0.0543 0.0543 0.8953 23 0.0543 0.0543 0.8953 24 0.0543 0.0543 0.8953 25 0.0543 0.0543 0.8953 26 0.0543 0.0543 0.8953 27 0.0543 0.0543 0.8953 28 0.0543 0.0543 0.8953 29 0.0543 0.0543 0.8953 30 0.0543 0.0543 0.8953 31 0.0543 0.0543 0.8953 32 0.0543 0.0543 0.8953 33 0.0543 0.0543 0.8953 34 0.0543 0.0543 0.8953 35 0.0543 0.0543 0.8953 36 0.0543 0.0543 0.8953 37 0.0543 0.0543 0.8953 38 0.0543 0.0543 0.8953 39 0.0543 0.0543 0.8953 40 0.0543 0.0543 0.8953 41 0.0543 0.0543 0.8953 42 0.0543 0.0543 0.8953 43 0.0543 0.0543 0.8953 44 0.0543 0.0543 0.8953 45 0.0543 0.0543 0.8953 46 0.0543 0.0543 0.8953 47 0.0543 0.0543 0.8953 48 0.0543 0.0543 0.8953 49 0.0543 0.0543 0.8953 50 0.0543 0.0543 0.8953 wR2(int) = 0.0543 (selected reflections only, after parameter refinement) ============================================================================== PART 2 - Reject outliers and establish error model Rejected reflections are ignored in the statistics and Postscript plots (except the detector diagnostics) and in the output .hkl file Before applying rejections there are: 59079 total and 6107 unique reflections assuming Friedel's law. Reflections rejected for which |I-|/su > 4.00 Where: su^2 = sigma(I)^2 + ( 0.04000 )^2 (sigma(I) from SAINT) 59075 total and 6107 unique reflections left after |I-|/su test (gI) raised to power 2.000 in error model g = 0.0280 gave best error model; g set to 0.0280 for statistics and .hkl file output Run 2-theta R(int) Incid. factors Diffr. factors K Total I>2sig(I) 1 -46.4 0.0749 0.802 - 0.871 0.976 - 1.023 0.671 3747 2030 2 59.4 0.0929 0.788 - 0.905 0.986 - 1.025 0.640 3468 1844 3 21.6 0.0330 0.887 - 0.923 0.976 - 1.017 0.648 2164 1516 4 -68.7 0.1455 0.761 - 0.858 0.996 - 1.027 0.653 3300 1580 5 4.5 0.0272 0.886 - 0.974 0.988 - 1.035 0.657 2230 1771 6 -13.9 0.0306 0.817 - 0.898 0.996 - 1.027 0.639 1746 1263 7 -60.9 0.1098 0.815 - 0.871 0.996 - 1.027 0.644 3933 2049 8 -70.1 0.1481 0.753 - 0.859 0.980 - 1.036 0.652 2953 1409 9 61.6 0.1058 0.831 - 0.893 0.976 - 1.011 0.648 3409 1771 10 54.9 0.0785 0.786 - 0.846 0.992 - 1.035 0.647 4359 2575 11 57.8 0.0801 0.809 - 0.898 0.997 - 1.032 0.641 3720 2149 12 10.3 0.0310 0.830 - 0.881 0.996 - 1.025 0.672 1450 1121 13 -65.2 0.1234 0.821 - 0.881 0.996 - 1.033 0.637 3136 1520 14 -48.9 0.0749 0.830 - 0.894 0.976 - 1.030 0.664 3781 2074 15 -69.0 0.1360 0.826 - 0.882 0.994 - 1.024 0.625 2969 1567 16 -70.8 0.1551 0.755 - 0.870 0.986 - 1.015 0.636 2707 1353 17 -7.5 0.0247 0.856 - 0.895 0.976 - 1.025 0.668 1295 1030 18 65.5 0.1050 0.814 - 0.884 0.988 - 1.024 0.634 3235 1700 19 63.7 0.1159 0.809 - 0.880 0.976 - 1.016 0.649 3796 1984 20 16.1 0.0307 0.897 - 0.929 0.979 - 1.024 0.640 1677 1208 su = K * Sqrt[ sigma^2(I) + (g)^2.00 ] where sigma(I) is from SAINT The above statistics are based on all non-rejected data, ignoring reflections without equivalents when estimating R(int) and K. ============================================================================== PART 3 - Output Postscript diagnostics and corrected data Diagnostic plots written to Postscript file C:\frames\guest\i13500\work\i13500.eps 59075 Corrected reflections written to file C:\frames\guest\i13500\work\i13500_0m.hkl Estimated minimum and maximum transmission: 0.9145 0.9703 The ratio of these values is more reliable than their absolute values! Additional spherical absorption correction applied with mu*r = 0.0200 Lambda/2 correction factor = 0.0015 # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_i9182 _shelx_title ' i9182 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 353.11 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8399 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.2612 _cell_length_b 13.3961 _cell_length_c 15.9045 _cell_angle_alpha 90.000 _cell_angle_beta 90.332 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 83670.64 87994.87 944.55 o 2 0 0 2020.75 2025.40 81.24 o 3 0 0 85514.41 92266.29 1200.04 o 4 0 0 36.98 -29.44 29.44 o 5 0 0 20242.49 21686.51 351.86 o 6 0 0 4265.97 4220.21 184.57 o 7 0 0 8954.44 8997.91 251.84 o 8 0 0 28550.84 28931.41 771.93 o 9 0 0 24758.47 25592.01 746.05 o 10 0 0 6470.17 6928.62 680.56 o 11 0 0 2931.91 3657.60 568.60 o 1 1 0 1191.68 1353.43 27.90 o 2 1 0 39565.76 42551.76 356.06 o 3 1 0 9984.83 10512.01 132.96 o 4 1 0 1089.65 1013.18 46.94 o 5 1 0 4280.04 4155.98 100.11 o 6 1 0 1118.79 1011.60 66.38 o 7 1 0 760.06 769.50 65.88 o 8 1 0 1138.38 1083.56 110.63 o 9 1 0 56.72 -48.66 82.77 o 10 1 0 610.55 632.19 206.51 o 11 1 0 202.38 72.96 196.42 o 1 2 0 37724.09 41686.83 376.90 o 2 2 0 30792.02 33232.26 294.47 o 3 2 0 4665.59 4709.62 73.59 o 4 2 0 1158.07 1194.09 51.33 o 5 2 0 1590.61 1482.31 60.63 o 6 2 0 14841.83 15071.35 229.26 o 7 2 0 10334.81 10737.39 255.03 o 8 2 0 10299.30 10184.69 249.63 o 9 2 0 13790.02 14198.92 446.76 o 10 2 0 4599.28 5184.50 421.94 o 1 3 0 10096.84 11426.31 122.48 o 2 3 0 6448.60 6607.68 72.39 o 3 3 0 13953.67 14007.29 154.44 o 4 3 0 27951.85 27956.45 284.92 o 5 3 0 11180.89 10999.01 178.21 o 6 3 0 5014.44 4825.19 115.73 o 7 3 0 4089.18 3963.02 124.18 o 8 3 0 296.60 194.30 73.95 o 9 3 0 546.80 439.53 117.34 o 10 3 0 1390.86 1427.55 181.03 o 0 4 0 22234.74 23402.14 537.52 o 1 4 0 21598.29 22712.19 267.36 o 2 4 0 15955.04 16388.70 175.30 o 3 4 0 1834.54 1636.80 41.81 o 4 4 0 12.71 40.36 21.74 o 5 4 0 89.01 55.03 25.44 o 6 4 0 4030.27 3834.09 126.71 o 7 4 0 7605.91 7420.82 299.92 o 8 4 0 2774.42 2820.01 181.74 o 9 4 0 3786.38 3961.11 243.82 o 10 4 0 5293.00 5650.18 339.85 o 1 5 0 7397.51 7381.31 124.01 o 2 5 0 16792.13 16654.96 185.10 o 3 5 0 24694.23 23756.03 281.75 o 4 5 0 30937.86 29388.03 316.22 o 5 5 0 20687.83 19417.71 265.82 o 6 5 0 9047.22 8748.86 276.98 o 7 5 0 4553.31 4406.88 204.75 o 8 5 0 1001.54 1043.61 108.58 o 9 5 0 370.11 238.25 107.07 o 10 5 0 1809.17 1884.70 263.61 o 0 6 0 2116.38 1969.25 63.91 o 1 6 0 6899.72 7140.45 125.92 o 2 6 0 5909.00 6066.64 93.30 o 3 6 0 198.18 133.48 25.84 o 4 6 0 1.05 26.39 26.53 o 5 6 0 98.16 79.05 30.65 o 6 6 0 344.08 330.66 45.15 o 7 6 0 1951.39 1792.31 112.18 o 8 6 0 386.46 275.88 79.11 o 9 6 0 246.57 97.19 83.39 o 10 6 0 1443.25 1130.07 171.86 o 1 7 0 701.03 685.08 34.64 o 2 7 0 26413.23 23894.24 325.03 o 3 7 0 49362.90 46613.92 554.94 o 4 7 0 22032.46 21302.95 363.77 o 5 7 0 23423.71 22578.29 320.24 o 6 7 0 23321.42 22187.72 662.15 o 7 7 0 4107.03 3789.36 323.20 o 8 7 0 355.49 320.15 69.96 o 9 7 0 11.98 15.84 73.76 o 0 8 0 4163.16 3835.97 120.72 o 1 8 0 1380.32 1310.72 51.02 o 2 8 0 1159.56 1207.64 56.30 o 3 8 0 995.79 921.67 48.87 o 4 8 0 0.94 -16.35 27.27 o 5 8 0 57.79 75.11 35.06 o 6 8 0 398.19 221.75 62.76 o 7 8 0 674.15 473.44 146.13 o 8 8 0 520.21 471.17 207.44 o 9 8 0 677.71 900.96 206.24 o 1 9 0 790.49 808.33 51.46 o 2 9 0 7469.54 7174.57 160.75 o 3 9 0 22436.85 20677.10 365.23 o 4 9 0 12732.77 12296.69 245.42 o 5 9 0 9880.16 9301.81 266.76 o 6 9 0 12012.34 11394.05 289.15 o 7 9 0 2003.13 1605.30 205.78 o 8 9 0 17.02 17.75 91.78 o 9 9 0 3.69 -44.28 106.43 o 0 10 0 2490.17 2216.64 127.08 o 1 10 0 4833.87 4713.01 123.53 o 2 10 0 6302.27 6050.24 151.64 o 3 10 0 1427.02 1346.11 83.71 o 4 10 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0.079224 -0.029950 0.000000 SCALE3 0.000000 0.000000 0.075293 0.000000 ATOM 1 PD 0 13.430 2.473 3.334 1.000 1.54 ANISOU 1 PD 0 163 244 177 -48 -14 -15 ATOM 2 CL1 0 12.929 1.608 5.470 1.000 0.88 ANISOU 2 CL1 0 112 173 50 -60 -33 11 ATOM 3 CL2 0 14.025 3.210 1.180 1.000 1.03 ANISOU 3 CL2 0 111 218 62 -71 18 -27 ATOM 4 N1 0 14.599 5.148 4.194 1.000 1.92 ANISOU 4 N1 0 215 299 216 -90 4 -9 ATOM 5 N2 0 15.870 3.544 4.819 1.000 1.82 ANISOU 5 N2 0 219 272 202 -76 -4 -40 ATOM 6 N3 0 17.120 1.745 2.656 1.000 2.07 ANISOU 6 N3 0 188 349 249 -42 -25 -69 ATOM 7 N4 0 10.790 1.164 2.535 1.000 1.93 ANISOU 7 N4 0 239 305 188 -107 -28 -18 ATOM 8 N5 0 12.462 -0.007 1.902 1.000 2.01 ANISOU 8 N5 0 296 281 188 -46 -35 -25 ATOM 9 N6 0 15.869 -1.400 2.566 1.000 2.52 ANISOU 9 N6 0 290 334 334 -40 15 -7 ATOM 10 C1 0 12.305 5.953 4.374 1.000 2.38 ANISOU 10 C1 0 312 227 367 -46 -20 -15 ATOM 11 C2 0 11.268 6.737 3.832 1.000 3.27 ANISOU 11 C2 0 259 335 648 -12 -72 -27 ATOM 12 C3 0 11.399 7.403 2.652 1.000 3.98 ANISOU 12 C3 0 537 330 644 30 -279 41 ATOM 13 C4 0 12.608 7.355 1.988 1.000 3.58 ANISOU 13 C4 0 702 298 359 -43 -182 59 ATOM 14 C5 0 13.679 6.608 2.460 1.000 2.74 ANISOU 14 C5 0 485 318 237 -103 -41 -13 ATOM 15 C6 0 13.487 5.917 3.655 1.000 1.96 ANISOU 15 C6 0 265 215 263 -65 -58 7 ATOM 16 C7 0 12.130 5.233 5.674 1.000 3.12 ANISOU 16 C7 0 367 364 457 -21 150 62 ATOM 17 C8 0 10.283 8.237 2.090 1.000 6.35 ANISOU 17 C8 0 827 455 1130 99 -512 86 ATOM 18 C9 0 14.966 6.579 1.704 1.000 3.54 ANISOU 18 C9 0 608 481 257 -215 71 52 ATOM 19 C10 0 14.729 3.806 4.151 1.000 1.68 ANISOU 19 C10 0 183 277 178 -39 12 3 ATOM 20 C11 0 15.660 5.735 4.879 1.000 2.24 ANISOU 20 C11 0 274 300 277 -107 -42 -27 ATOM 21 C12 0 16.447 4.741 5.261 1.000 2.24 ANISOU 21 C12 0 250 317 282 -105 -24 -67 ATOM 22 C13 0 16.491 2.241 4.989 1.000 1.98 ANISOU 22 C13 0 242 282 228 -18 -19 -14 ATOM 23 C14 0 17.639 2.030 4.008 1.000 2.12 ANISOU 23 C14 0 190 342 276 -31 -42 -50 ATOM 24 C15 0 18.004 2.104 1.522 1.000 2.27 ANISOU 24 C15 0 238 357 269 -41 9 -93 ATOM 25 C16 0 17.348 1.525 0.274 1.000 2.73 ANISOU 25 C16 0 271 473 292 -36 9 -84 ATOM 26 C17 0 18.152 3.635 1.365 1.000 2.78 ANISOU 26 C17 0 378 329 350 -51 -19 -29 ATOM 27 C18 0 19.376 1.474 1.729 1.000 2.59 ANISOU 27 C18 0 212 430 340 -2 22 -84 ATOM 28 C19 0 9.348 2.055 4.297 1.000 2.67 ANISOU 28 C19 0 185 558 270 -149 -14 -83 ATOM 29 C20 0 8.571 3.068 4.783 1.000 3.27 ANISOU 29 C20 0 249 659 335 -160 67 -193 ATOM 30 C21 0 8.380 4.246 4.083 1.000 3.35 ANISOU 30 C21 0 190 521 564 -79 56 -316 ATOM 31 C22 0 8.975 4.378 2.836 1.000 3.05 ANISOU 31 C22 0 245 354 560 -74 0 -121 ATOM 32 C23 0 9.788 3.369 2.289 1.000 2.40 ANISOU 32 C23 0 203 339 369 -74 16 -46 ATOM 33 C24 0 9.979 2.249 3.059 1.000 2.04 ANISOU 33 C24 0 184 344 246 -77 -10 -78 ATOM 34 C25 0 9.495 0.755 5.047 1.000 3.22 ANISOU 34 C25 0 332 612 280 -176 29 23 ATOM 35 C26 0 7.513 5.370 4.640 1.000 4.85 ANISOU 35 C26 0 376 651 815 -75 167 -406 ATOM 36 C27 0 10.363 3.515 0.913 1.000 2.96 ANISOU 36 C27 0 336 362 427 25 64 88 ATOM 37 C28 0 12.138 1.147 2.527 1.000 1.79 ANISOU 37 C28 0 212 291 175 -85 -9 28 ATOM 38 C29 0 10.283 0.008 1.928 1.000 2.43 ANISOU 38 C29 0 268 433 222 -147 -57 -54 ATOM 39 C30 0 11.326 -0.699 1.537 1.000 2.46 ANISOU 39 C30 0 347 338 250 -63 -42 -46 ATOM 40 C31 0 13.836 -0.458 1.664 1.000 2.20 ANISOU 40 C31 0 312 271 254 -37 25 -60 ATOM 41 C32 0 14.450 -1.168 2.861 1.000 2.49 ANISOU 41 C32 0 284 372 289 6 24 0 ATOM 42 C33 0 16.591 -2.212 3.544 1.000 3.52 ANISOU 42 C33 0 557 447 333 189 -18 7 ATOM 43 C34 0 16.477 -1.736 4.969 1.000 3.34 ANISOU 43 C34 0 437 426 409 47 -80 -43 ATOM 44 C35 0 16.086 -3.672 3.437 1.000 3.40 ANISOU 44 C35 0 451 367 472 32 -34 -25 ATOM 45 C36 0 18.052 -2.215 3.107 1.000 3.90 ANISOU 45 C36 0 437 481 564 -6 1 82 ATOM 46 O1 0 6.931 8.188 6.230 1.000 6.28 ANISOU 46 O1 0 782 705 901 130 17 123 ATOM 47 C37 0 6.297 7.738 7.400 1.000 5.54 ANISOU 47 C37 0 721 788 597 -147 213 26 ATOM 48 C38 0 7.454 7.610 8.417 1.000 5.70 ANISOU 48 C38 0 680 874 610 -260 136 -59 ATOM 49 C39 0 8.750 7.766 7.583 1.000 4.95 ANISOU 49 C39 0 535 696 648 -125 -46 -27 ATOM 50 C40 0 8.275 8.603 6.506 1.000 4.92 ANISOU 50 C40 0 718 449 701 -66 185 14 HG> WS13 Y_:SW1HT<6-0NG4->:EF?J@4=2!3?05..VD;-(?,?)%3-6&(?*=( >9 X` WN3+03444[L&oy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dbTU<70 80+5/SI#7 1(+;'0"#6.9-;[A90-715;+3/\G/6*0$,0'9).5): ,?'4*(3/7',0' # 216=+58=:$116=*3795"016>/77 -1(0 *3#5*,0)3$)3-=(/7.7"(5/>..7.5!!6)# ?13?"17=7*312;-37=5(2122,87 +0*3!*4(;-*=$0 (7*8**3,=( 6+;.*1.2#.7" # 31>1 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259.540 L S 441.340 259.800 M 415.320 290.000 L S 415.560 290.220 M 441.500 260.100 L S 441.660 260.380 M 415.780 290.460 L S 416.000 290.720 M 441.780 260.700 L 441.660 260.380 L 441.500 260.100 L 441.340 259.800 L 441.180 259.540 L 441.000 259.280 L S 439.760 254.560 M 439.740 252.600 L 439.960 250.700 L 440.460 248.940 L 441.180 247.360 L 442.100 246.040 L 443.200 245.020 L 444.420 244.340 L 445.720 244.060 L 447.060 244.140 L 448.380 244.600 L 449.620 245.420 L 450.760 246.580 L 451.720 248.020 L 452.480 249.700 L 453.020 251.540 L 453.300 253.480 L 453.320 255.420 L 453.100 257.320 L 452.600 259.100 L 451.880 260.680 L 450.960 262.000 L 449.860 263.020 L 448.640 263.680 L 447.320 263.980 L 446.000 263.900 L 444.680 263.440 L 443.440 262.600 L 442.300 261.440 L 441.760 260.640 L S 441.040 259.320 M 440.580 258.340 L 440.040 256.500 L 439.760 254.560 L S 447.500 263.960 M 447.120 263.820 L 446.740 263.280 L 446.340 262.400 L 445.940 261.180 L 445.580 259.700 L 445.240 258.000 L 444.960 256.140 L 444.740 254.200 L 444.580 252.260 L 444.500 250.380 L 444.500 248.640 L 444.580 247.120 L 444.740 245.840 L 444.960 244.900 L 445.240 244.300 L 445.560 244.060 L S 439.720 253.200 M 439.840 252.160 L 440.220 251.200 L 440.840 250.340 L 441.680 249.640 L 442.700 249.100 L 443.880 248.740 L 445.160 248.600 L 446.480 248.640 L 447.820 248.920 L 449.100 249.380 L 450.280 250.020 L 451.320 250.800 L 452.160 251.720 L 452.800 252.720 L 453.200 253.780 L 453.340 254.840 L S 452.360 249.400 M 452.820 250.860 L 453.020 252.440 L 452.980 254.080 L 452.700 255.720 L 452.180 257.280 L 451.440 258.740 L 450.520 260.000 L 449.440 261.040 L 448.240 261.800 L 446.980 262.280 L 445.700 262.420 L 444.460 262.260 L 443.300 261.760 L 442.260 260.980 L 441.600 260.200 L S 441.120 259.420 M 440.700 258.640 L S 378.900 572.940 M 379.300 573.000 L 380.660 573.460 L 381.840 574.180 L 382.800 575.140 L 383.500 576.300 L 383.920 577.620 L 384.040 579.040 L 383.840 580.520 L 383.360 581.980 L 382.600 583.380 L 381.600 584.680 L 380.380 585.800 L 379.000 586.700 L 377.600 587.340 L S 380.360 575.860 M 381.060 575.420 L 381.800 575.040 L 382.300 574.860 L 382.580 574.880 L S 379.400 573.700 M 379.920 573.940 L 380.980 574.720 L 381.860 575.740 L 382.540 576.920 L 382.940 578.240 L 383.100 579.640 L 382.980 581.060 L 382.600 582.460 L 381.980 583.780 L 381.120 584.960 L 380.080 585.980 L 378.880 586.760 L S 381.260 585.020 M 380.620 585.500 L 379.820 585.780 L 378.860 585.860 L 378.740 585.840 L S 313.700 348.020 M 312.840 346.480 L 312.240 344.840 L 311.920 343.160 L 311.900 341.540 L 312.180 340.000 L 312.760 338.620 L 313.580 337.460 L 314.660 336.540 L 315.900 335.920 L 317.300 335.600 L 318.800 335.620 L 320.320 335.960 L 321.820 336.600 L 323.240 337.540 L 324.500 338.740 L 325.600 340.120 L 326.460 341.680 L 327.060 343.320 L 327.360 344.980 L 327.380 346.620 L 327.100 348.140 L 326.540 349.520 L 325.700 350.700 L 324.640 351.600 L 323.380 352.240 L 321.980 352.540 L 320.500 352.520 L 318.960 352.200 L 317.480 351.540 L 316.060 350.600 L 314.780 349.420 L 313.700 348.020 L S 325.700 340.280 M 325.020 339.500 L 324.120 338.920 L 323.080 338.520 L 321.880 338.340 L 320.600 338.360 L 319.300 338.620 L 318.000 339.100 L 316.760 339.740 L 315.640 340.580 L 314.660 341.520 L 313.880 342.580 L 313.320 343.700 L 313.020 344.820 L 312.960 345.920 L 313.140 346.960 L 313.600 347.860 L S 314.460 336.680 M 314.420 336.860 L 314.580 337.320 L 314.940 338.040 L 315.480 339.000 L 316.180 340.140 L 317.020 341.440 L 317.940 342.840 L 318.940 344.280 L 319.980 345.720 L 320.980 347.100 L 321.960 348.360 L 322.820 349.440 L 323.580 350.340 L 324.180 350.980 L 324.600 351.360 L 324.840 351.460 L S 314.780 349.420 M 315.840 350.360 L 317.060 351.040 L 318.360 351.480 L 319.720 351.620 L 321.080 351.460 L 322.380 351.040 L 323.580 350.340 L 324.620 349.400 L 325.480 348.260 L 326.100 346.940 L 326.480 345.540 L 326.600 344.060 L 326.440 342.580 L 326.040 341.180 L 325.380 339.880 L 324.500 338.740 L S 364.420 298.120 M 401.820 297.560 L S 401.800 297.220 M 364.140 297.820 L S 364.060 297.520 M 401.800 296.860 L S 401.820 296.520 M 364.040 297.220 L S 364.060 296.920 M 401.840 296.180 L S 401.880 295.820 M 364.280 296.620 L 364.060 296.920 L 364.040 297.220 L 364.060 297.520 L 364.140 297.820 L 364.420 298.120 L S 351.640 303.060 M 323.600 337.860 L S 323.860 338.080 M 351.880 303.260 L S 352.120 303.480 M 324.080 338.300 L S 324.320 338.540 M 352.360 303.700 L S 352.600 303.920 M 324.540 338.780 L S 324.760 339.020 M 352.840 304.140 L 352.600 303.920 L 352.360 303.700 L 352.120 303.480 L 351.880 303.260 L 351.640 303.060 L S 349.780 297.360 M 349.940 295.740 L 350.400 294.200 L 351.100 292.780 L 352.040 291.540 L 353.180 290.540 L 354.480 289.800 L 355.860 289.340 L 357.320 289.220 L 358.740 289.400 L 360.120 289.900 L 361.380 290.680 L 362.480 291.740 L 363.380 293.000 L 364.040 294.440 L 364.440 296.020 L 364.460 296.460 L S 364.480 298.160 M 364.380 299.240 L 363.920 300.780 L 363.220 302.200 L 362.280 303.440 L 361.140 304.460 L 359.840 305.200 L 358.440 305.640 L 357.000 305.780 L 355.560 305.580 L 354.200 305.080 L 353.080 304.400 L S 351.780 303.180 M 350.940 301.980 L 350.280 300.540 L 349.880 298.980 L 349.780 297.360 L S 350.080 299.920 M 350.040 299.240 L 350.260 298.480 L 350.740 297.700 L 351.480 296.900 L 352.440 296.120 L 353.560 295.400 L 354.840 294.760 L 356.200 294.220 L 357.600 293.820 L 358.980 293.540 L 360.300 293.420 L 361.480 293.460 L 362.500 293.660 L 363.320 294.000 L 363.900 294.480 L 364.240 295.060 L S 362.660 291.940 M 363.400 293.120 L 363.900 294.480 L 364.160 295.940 L 364.140 296.740 L S 364.060 297.840 M 363.840 298.980 L 363.280 300.460 L 362.500 301.800 L 361.500 303.000 L 360.360 303.980 L 359.080 304.700 L 357.720 305.160 L 356.340 305.300 L 355.000 305.160 L 353.740 304.720 L 352.840 304.160 L S 351.820 303.220 M 351.660 303.040 L S 359.820 305.200 M 359.480 305.100 L 359.080 304.700 L 358.580 304.020 L 358.040 303.100 L 357.460 301.960 L 356.880 300.660 L 356.300 299.220 L 355.740 297.720 L 355.260 296.220 L 354.840 294.760 L 354.520 293.400 L 354.280 292.220 L 354.160 291.220 L 354.160 290.460 L 354.280 289.980 L 354.500 289.780 L S 399.700 478.560 M 400.000 479.960 L 400.060 481.460 L 399.880 483.020 L 399.480 484.540 L 398.860 486.000 L 398.040 487.340 L 397.060 488.480 L 395.940 489.400 L 394.760 490.060 L 393.540 490.420 L 392.340 490.500 L 391.180 490.260 L 390.840 490.080 L S 391.180 490.260 M 390.940 490.040 L S 399.280 481.360 M 399.300 481.980 L 399.140 483.520 L 398.780 485.000 L 398.220 486.420 L 397.500 487.660 L 396.640 488.720 L 395.660 489.560 L 394.620 490.120 L S 399.780 483.480 M 399.260 484.140 L 397.900 484.560 L 397.700 484.580 L S 119.000 621.280 M 117.400 620.240 L 116.000 618.980 L 114.860 617.560 L 114.020 616.020 L 113.500 614.440 L 113.340 612.840 L 113.540 611.340 L 114.080 609.960 L 114.960 608.740 L 116.140 607.780 L 117.560 607.060 L 119.160 606.640 L 120.920 606.520 L 122.740 606.720 L 124.540 607.220 L 126.280 608.020 L 127.880 609.060 L 129.280 610.320 L 130.440 611.740 L 131.280 613.280 L 131.780 614.880 L 131.940 616.460 L 131.760 617.960 L 131.200 619.360 L 130.340 620.560 L 129.160 621.540 L 127.740 622.240 L 126.120 622.660 L 124.380 622.780 L 122.560 622.580 L 120.740 622.080 L 119.000 621.280 L S 126.400 608.080 M 126.200 608.180 L 125.880 608.520 L 125.420 609.100 L 124.860 609.880 L 124.220 610.860 L 123.520 611.980 L 122.780 613.200 L 122.040 614.480 L 121.320 615.780 L 120.640 617.020 L 120.060 618.160 L 119.560 619.180 L 119.180 620.020 L 118.940 620.660 L 118.840 621.060 L 118.760 268.740 L 194.360 268.440 L 194.060 268.140 L 193.760 267.740 L 193.560 267.240 L 193.460 266.740 L 193.460 266.140 L 193.560 265.640 L 193.760 265.140 L 194.060 264.740 L 194.360 264.440 L 194.760 264.140 L S 277.860 304.140 M 277.260 303.940 L 276.660 303.540 L 276.260 303.140 L 275.860 302.540 L 275.660 301.940 L 275.560 301.540 L 275.560 300.940 L 275.660 300.540 L 275.860 299.940 L 276.260 299.340 L 276.660 298.940 L 277.260 298.540 L 277.860 298.340 L 278.260 298.240 L 282.860 298.240 L 283.260 298.340 L 283.860 298.540 L 284.460 298.940 L 284.860 299.340 L 285.260 299.940 L 285.460 300.540 L 285.560 300.940 L 285.560 301.540 L 285.460 301.940 L 285.260 302.540 L 284.860 303.140 L 284.460 303.540 L 283.860 303.940 L 283.260 304.140 L S 285.560 311.340 M 275.560 311.340 L 282.560 306.840 L 282.560 312.840 L S 261.180 376.900 M 260.580 376.700 L 259.980 376.300 L 259.580 375.900 L 259.180 375.300 L 258.980 374.700 L 258.880 374.300 L 258.880 373.700 L 258.980 373.300 L 259.180 372.700 L 259.580 372.100 L 259.980 371.700 L 260.580 371.300 L 261.180 371.100 L 261.580 371.000 L 266.180 371.000 L 266.580 371.100 L 267.180 371.300 L 267.780 371.700 L 268.180 372.100 L 268.580 372.700 L 268.780 373.300 L 268.880 373.700 L 268.880 374.300 L 268.780 374.700 L 268.580 375.300 L 268.180 375.900 L 267.780 376.300 L 267.180 376.700 L 266.580 376.900 L S 267.180 379.900 M 267.780 380.300 L 268.180 380.700 L 268.580 381.300 L 268.780 381.900 L 268.880 382.300 L 268.880 382.900 L 268.780 383.300 L 268.580 383.900 L 268.180 384.500 L 267.780 384.900 L 267.180 385.300 L 266.580 385.500 L 266.180 385.600 L 265.580 385.600 L 265.180 385.500 L 264.580 385.300 L 263.980 384.900 L 263.580 384.500 L 263.180 383.900 L 262.980 383.300 L 262.880 382.900 L 262.880 382.300 L 262.980 381.600 L 263.080 380.600 L 263.280 380.100 L 258.880 380.100 L 258.880 385.300 L S 147.680 386.920 M 147.080 386.720 L 146.480 386.320 L 146.080 385.920 L 145.680 385.320 L 145.480 384.720 L 145.380 384.320 L 145.380 383.720 L 145.480 383.320 L 145.680 382.720 L 146.080 382.120 L 146.480 381.720 L 147.080 381.320 L 147.680 381.120 L 148.080 381.020 L 152.680 381.020 L 153.080 381.120 L 153.680 381.320 L 154.280 381.720 L 154.680 382.120 L 155.080 382.720 L 155.280 383.320 L 155.380 383.720 L 155.380 384.320 L 155.280 384.720 L 155.080 385.320 L 154.680 385.920 L 154.280 386.320 L 153.680 386.720 L 153.080 386.920 L S 147.080 395.320 M 146.480 394.920 L 146.080 394.520 L 145.680 393.920 L 145.480 393.320 L 145.380 392.920 L 145.380 392.320 L 145.480 391.920 L 145.680 391.320 L 146.080 390.720 L 146.480 390.320 L 147.080 389.920 L 147.680 389.720 L 148.080 389.620 L 152.680 389.620 L 153.080 389.720 L 153.680 389.920 L 154.280 390.320 L 154.680 390.720 L 155.080 391.320 L 155.280 391.920 L 155.380 392.320 L 155.380 392.920 L 155.280 393.320 L 155.080 393.920 L 154.680 394.520 L 154.280 394.920 L 153.680 395.320 L 153.080 395.520 L 152.680 395.620 L 152.080 395.620 L 151.680 395.520 L 151.080 395.320 L 150.480 394.920 L 150.080 394.520 L 149.680 393.920 L 149.480 393.320 L 149.380 392.920 L 149.380 392.320 L 149.480 391.920 L 149.680 391.320 L 150.080 390.720 L 150.480 390.320 L 151.080 389.920 L 151.680 389.720 L 152.080 389.620 L S 150.360 426.980 M 149.760 426.780 L 149.160 426.380 L 148.760 425.980 L 148.360 425.380 L 148.160 424.780 L 148.060 424.380 L 148.060 423.780 L 148.160 423.380 L 148.360 422.780 L 148.760 422.180 L 149.160 421.780 L 149.760 421.380 L 150.360 421.180 L 150.760 421.080 L 155.360 421.080 L 155.760 421.180 L 156.360 421.380 L 156.960 421.780 L 157.360 422.180 L 157.760 422.780 L 157.960 423.380 L 158.060 423.780 L 158.060 424.380 L 157.960 424.780 L 157.760 425.380 L 157.360 425.980 L 156.960 426.380 L 156.360 426.780 L 155.760 426.980 L S 148.060 429.680 M 148.060 435.680 L 158.060 431.680 L S 247.820 439.660 M 247.220 439.460 L 246.620 439.060 L 246.220 438.660 L 245.820 438.060 L 245.620 437.460 L 245.520 437.060 L 245.520 436.460 L 245.620 436.060 L 245.820 435.460 L 246.220 434.860 L 246.620 434.460 L 247.220 434.060 L 247.820 433.860 L 248.220 433.760 L 252.820 433.760 L 253.220 433.860 L 253.820 434.060 L 254.420 434.460 L 254.820 434.860 L 255.220 435.460 L 255.420 436.060 L 255.520 436.460 L 255.520 437.060 L 255.420 437.460 L 255.220 438.060 L 254.820 438.660 L 254.420 439.060 L 253.820 439.460 L 253.220 439.660 L S 255.520 445.060 M 255.520 445.660 L 255.420 446.060 L 255.220 446.660 L 254.820 447.260 L 254.420 447.660 L 253.820 448.060 L 253.220 448.260 L 252.820 448.260 L 252.420 448.260 L 251.820 448.060 L 251.220 447.660 L 250.820 447.260 L 250.420 446.660 L 250.220 446.060 L 250.120 445.660 L 250.120 445.060 L 250.020 444.560 L 249.820 444.060 L 249.520 443.660 L 249.220 443.360 L 248.820 443.060 L 248.320 442.860 L 247.820 442.860 L 247.320 442.860 L 246.820 443.060 L 246.420 443.360 L 246.120 443.660 L 245.820 444.060 L 245.620 444.560 L 245.520 445.060 L 245.520 445.660 L 245.620 446.160 L 245.820 446.660 L 246.120 447.060 L 246.420 447.360 L 246.820 447.660 L 247.320 447.860 L 247.820 447.860 L 248.320 447.860 L 248.820 447.660 L 249.220 447.360 L 249.520 447.060 L 249.820 446.660 L 250.020 446.160 L 250.120 445.660 L 250.120 445.060 L 250.220 444.660 L 250.420 444.060 L 250.820 443.460 L 251.220 443.060 L 251.820 442.660 L 252.420 442.460 L 252.820 442.460 L 253.220 442.460 L 253.820 442.660 L 254.420 443.060 L 254.820 443.460 L 255.220 444.060 L 255.420 444.660 L 255.520 445.060 L S 260.520 523.120 M 259.920 522.920 L 259.320 522.520 L 258.920 522.120 L 258.520 521.520 L 258.320 520.920 L 258.220 520.520 L 258.220 519.920 L 258.320 519.520 L 258.520 518.920 L 258.920 518.320 L 259.320 517.920 L 259.920 517.520 L 260.520 517.320 L 260.920 517.220 L 265.520 517.220 L 265.920 517.320 L 266.520 517.520 L 267.120 517.920 L 267.520 518.320 L 267.920 518.920 L 268.120 519.520 L 268.220 519.920 L 268.220 520.520 L 268.120 520.920 L 267.920 521.520 L 267.520 522.120 L 267.120 522.520 L 266.520 522.920 L 265.920 523.120 L S 266.520 526.120 M 267.120 526.520 L 267.520 526.920 L 267.920 527.520 L 268.120 528.120 L 268.220 528.520 L 268.220 529.120 L 268.120 529.520 L 267.920 530.120 L 267.520 530.720 L 267.120 531.120 L 266.520 531.520 L 265.920 531.720 L 265.520 531.820 L 260.920 531.820 L 260.520 531.720 L 259.920 531.520 L 259.320 531.120 L 258.920 530.720 L 258.520 530.120 L 258.320 529.620 L 258.220 529.120 L 258.220 528.520 L 258.320 528.120 L 258.520 527.520 L 258.920 526.920 L 259.320 526.520 L 259.920 526.120 L 260.520 525.920 L 260.920 525.820 L 261.520 525.820 L 261.920 525.920 L 262.520 526.120 L 263.120 526.520 L 263.520 526.920 L 263.920 527.520 L 264.120 528.120 L 264.220 528.520 L 264.220 529.120 L 264.120 529.520 L 263.920 530.120 L 263.520 530.720 L 263.120 531.120 L 262.520 531.520 L 261.920 531.720 L 261.520 531.820 L S 177.060 621.240 M 176.460 621.040 L 175.860 620.640 L 175.460 620.240 L 175.060 619.640 L 174.860 619.040 L 174.760 618.640 L 174.760 618.040 L 174.860 617.640 L 175.060 617.040 L 175.460 616.440 L 175.860 616.040 L 176.460 615.640 L 177.060 615.440 L 177.460 615.340 L 182.060 615.340 L 182.460 615.440 L 183.060 615.640 L 183.660 616.040 L 184.060 616.440 L 184.460 617.040 L 184.660 617.640 L 184.760 618.040 L 184.760 618.640 L 184.660 619.040 L 184.460 619.640 L 184.060 620.240 L 183.660 620.640 L 183.060 621.040 L 182.460 621.240 L S 176.760 623.940 M 174.760 625.940 L 184.760 625.940 L S 184.760 631.740 M 184.760 632.340 L 184.660 632.740 L 184.460 633.340 L 184.060 633.940 L 183.660 634.340 L 183.060 634.740 L 182.460 634.940 L 182.060 635.040 L 177.460 635.040 L 177.060 634.940 L 176.460 634.740 L 175.860 634.340 L 175.460 633.940 L 175.060 633.340 L 174.860 632.740 L 174.760 632.340 L 174.760 631.740 L 174.860 631.340 L 175.060 630.740 L 175.460 630.140 L 175.860 629.740 L 176.460 629.340 L 177.060 629.140 L 177.460 629.040 L 182.060 629.040 L 182.460 629.140 L 183.060 629.340 L 183.660 629.740 L 184.060 630.140 L 184.460 630.740 L 184.660 631.340 L 184.760 631.740 L S 228.460 611.240 M 227.860 611.040 L 227.260 610.640 L 226.860 610.240 L 226.460 609.640 L 226.260 609.040 L 226.160 608.640 L 226.160 608.040 L 226.260 607.640 L 226.460 607.040 L 226.860 606.440 L 227.260 606.040 L 227.860 605.640 L 228.460 605.440 L 228.860 605.340 L 233.460 605.340 L 233.860 605.440 L 234.460 605.640 L 235.060 606.040 L 235.460 606.440 L 235.860 607.040 L 236.060 607.640 L 236.160 608.040 L 236.160 608.640 L 236.060 609.040 L 235.860 609.640 L 235.460 610.240 L 235.060 610.640 L 234.460 611.040 L 233.860 611.240 L S 228.160 613.940 M 226.160 615.940 L 236.160 615.940 L S 228.160 619.040 M 226.160 621.040 L 236.160 621.040 L S 116.980 633.260 M 116.380 633.060 L 115.780 632.660 L 115.380 632.260 L 114.980 631.660 L 114.780 631.060 L 114.680 630.660 L 114.680 630.060 L 114.780 629.660 L 114.980 629.060 L 115.380 628.460 L 115.780 628.060 L 116.380 627.660 L 116.980 627.460 L 117.380 627.360 L 121.980 627.360 L 122.380 627.460 L 122.980 627.660 L 123.580 628.060 L 123.980 628.460 L 124.380 629.060 L 124.580 629.660 L 124.680 630.060 L 124.680 630.660 L 124.580 631.060 L 124.380 631.660 L 123.980 632.260 L 123.580 632.660 L 122.980 633.060 L 122.380 633.260 L S 116.680 635.960 M 114.680 637.960 L 124.680 637.960 L S 116.980 641.160 M 116.380 641.360 L 115.780 641.760 L 115.380 642.160 L 114.980 642.760 L 114.780 643.360 L 114.680 643.760 L 114.680 644.360 L 114.780 644.760 L 114.980 645.360 L 115.380 645.960 L 115.780 646.360 L 116.380 646.760 L 116.980 646.960 L 117.380 647.060 L 117.980 647.060 L 118.380 646.960 L 118.980 646.760 L 119.580 646.360 L 119.980 645.960 L 124.680 641.060 L 124.680 647.060 L S 231.140 639.940 M 230.540 639.740 L 229.940 639.340 L 229.540 638.940 L 229.140 638.340 L 228.940 637.740 L 228.840 637.340 L 228.840 636.740 L 228.940 636.340 L 229.140 635.740 L 229.540 635.140 L 229.940 634.740 L 230.540 634.340 L 231.140 634.140 L 231.540 634.040 L 236.140 634.040 L 236.540 634.140 L 237.140 634.340 L 237.740 634.740 L 238.140 635.140 L 238.540 635.740 L 238.740 636.340 L 238.840 636.740 L 238.840 637.340 L 238.740 637.740 L 238.540 638.340 L 238.140 638.940 L 237.740 639.340 L 237.140 639.740 L 236.540 639.940 L S 230.840 642.640 M 228.840 644.640 L 238.840 644.640 L S 237.140 648.040 M 237.740 648.440 L 238.140 648.840 L 238.540 649.440 L 238.740 650.040 L 238.840 650.440 L 238.840 651.040 L 238.740 651.440 L 238.540 652.040 L 238.140 652.640 L 237.740 653.040 L 237.140 653.440 L 236.540 653.640 L 236.140 653.640 L 235.740 653.640 L 235.140 653.440 L 234.540 653.040 L 234.140 652.640 L 233.740 652.040 L 233.540 651.440 L 233.440 651.040 L 233.440 650.440 L 233.440 651.040 L 233.340 651.540 L 233.140 652.040 L 232.840 652.440 L 232.540 652.740 L 232.140 653.040 L 231.640 653.240 L 231.140 653.240 L 230.640 653.240 L 230.140 653.040 L 229.740 652.740 L 229.440 652.440 L 229.140 652.040 L 228.940 651.540 L 228.840 651.040 L 228.840 650.440 L 228.940 649.940 L 229.140 649.440 L 229.440 649.040 L 229.740 648.740 L 230.140 648.440 L S 327.940 477.720 M 327.340 477.520 L 326.740 477.120 L 326.340 476.720 L 325.940 476.120 L 325.740 475.520 L 325.640 475.120 L 325.640 474.520 L 325.740 474.120 L 325.940 473.520 L 326.340 472.920 L 326.740 472.520 L 327.340 472.120 L 327.940 471.920 L 328.340 471.820 L 332.940 471.820 L 333.340 471.920 L 333.940 472.120 L 334.540 472.520 L 334.940 472.920 L 335.340 473.520 L 335.540 474.120 L 335.640 474.520 L 335.640 475.120 L 335.540 475.520 L 335.340 476.120 L 334.940 476.720 L 334.540 477.120 L 333.940 477.520 L 333.340 477.720 L S 327.640 480.420 M 325.640 482.420 L 335.640 482.420 L S 335.640 490.020 M 325.640 490.020 L 332.640 485.520 L 332.640 491.520 L S 265.180 480.380 M 264.580 480.180 L 263.980 479.780 L 263.580 479.380 L 263.180 478.780 L 262.980 478.180 L 262.880 477.780 L 262.880 477.180 L 262.980 476.780 L 263.180 476.180 L 263.580 475.580 L 263.980 475.180 L 264.580 474.780 L 265.180 474.580 L 265.580 474.480 L 270.180 474.480 L 270.580 474.580 L 271.180 474.780 L 271.780 475.180 L 272.180 475.580 L 272.580 476.180 L 272.780 476.780 L 272.880 477.180 L 272.880 477.780 L 272.780 478.180 L 272.580 478.780 L 272.180 479.380 L 271.780 479.780 L 271.180 480.180 L 270.580 480.380 L S 264.880 483.080 M 262.880 485.080 L 272.880 485.080 L S 271.180 488.480 M 271.780 488.880 L 272.180 489.280 L 272.580 489.880 L 272.780 490.480 L 272.880 490.880 L 272.880 491.480 L 272.780 491.880 L 272.580 492.480 L 272.180 493.080 L 271.780 493.480 L 271.180 493.880 L 270.580 494.080 L 270.180 494.180 L 269.580 494.180 L 269.180 494.080 L 268.580 493.880 L 267.980 493.480 L 267.580 493.080 L 267.180 492.480 L 266.980 491.880 L 266.880 491.480 L 266.880 490.880 L 266.980 490.180 L 267.080 489.180 L 267.280 488.680 L 262.880 488.680 L 262.880 493.880 L S 205.100 472.380 M 204.500 472.180 L 203.900 471.780 L 203.500 471.380 L 203.100 470.780 L 202.900 470.180 L 202.800 469.780 L 202.800 469.180 L 202.900 468.780 L 203.100 468.180 L 203.500 467.580 L 203.900 467.180 L 204.500 466.780 L 205.100 466.580 L 205.500 466.480 L 210.100 466.480 L 210.500 466.580 L 211.100 466.780 L 211.700 467.180 L 212.100 467.580 L 212.500 468.180 L 212.700 468.780 L 212.800 469.180 L 212.800 469.780 L 212.700 470.180 L 212.500 470.780 L 212.100 471.380 L 211.700 471.780 L 211.100 472.180 L 210.500 472.380 L S 204.800 475.080 M 202.800 477.080 L 212.800 477.080 L S 204.500 485.880 M 203.900 485.480 L 203.500 485.080 L 203.100 484.480 L 202.900 483.880 L 202.800 483.480 L 202.800 482.880 L 202.900 482.480 L 203.100 481.880 L 203.500 481.280 L 203.900 480.880 L 204.500 480.480 L 205.100 480.280 L 205.500 480.180 L 210.100 480.180 L 210.500 480.280 L 211.100 480.480 L 211.700 480.880 L 212.100 481.280 L 212.500 481.880 L 212.700 482.480 L 212.800 482.880 L 212.800 483.480 L 212.700 483.880 L 212.500 484.480 L 212.100 485.080 L 211.700 485.480 L 211.100 485.880 L 210.500 486.080 L 210.100 486.180 L 209.500 486.180 L 209.100 486.080 L 208.500 485.880 L 207.900 485.480 L 207.500 485.080 L 207.100 484.480 L 206.900 483.880 L 206.800 483.480 L 206.800 482.880 L 206.900 482.480 L 207.100 481.880 L 207.500 481.280 L 207.900 480.880 L 208.500 480.480 L 209.100 480.280 L 209.500 480.180 L S 263.180 439.660 M 262.580 439.460 L 261.980 439.060 L 261.580 438.660 L 261.180 438.060 L 260.980 437.460 L 260.880 437.060 L 260.880 436.460 L 260.980 436.060 L 261.180 435.460 L 261.580 434.860 L 261.980 434.460 L 262.580 434.060 L 263.180 433.860 L 263.580 433.760 L 268.180 433.760 L 268.580 433.860 L 269.180 434.060 L 269.780 434.460 L 270.180 434.860 L 270.580 435.460 L 270.780 436.060 L 270.880 436.460 L 270.880 437.060 L 270.780 437.460 L 270.580 438.060 L 270.180 438.660 L 269.780 439.060 L 269.180 439.460 L 268.580 439.660 L S 262.880 442.360 M 260.880 444.360 L 270.880 444.360 L S 260.880 447.460 M 260.880 453.460 L 270.880 449.460 L S 286.540 422.980 M 285.940 422.780 L 285.340 422.380 L 284.940 421.980 L 284.540 421.380 L 284.340 420.780 L 284.240 420.380 L 284.240 419.780 L 284.340 419.380 L 284.540 418.780 L 284.940 418.180 L 285.340 417.780 L 285.940 417.380 L 286.540 417.180 L 286.940 417.080 L 291.540 417.080 L 291.940 417.180 L 292.540 417.380 L 293.140 417.780 L 293.540 418.180 L 293.940 418.780 L 294.140 419.380 L 294.240 419.780 L 294.240 420.380 L 294.140 420.780 L 293.940 421.380 L 293.540 421.980 L 293.140 422.380 L 292.540 422.780 L 291.940 422.980 L S 286.240 425.680 M 284.240 427.680 L 294.240 427.680 L S 294.240 433.480 M 294.240 434.080 L 294.140 434.480 L 293.940 435.080 L 293.540 435.680 L 293.140 436.080 L 292.540 436.480 L 291.940 436.680 L 291.540 436.680 L 291.140 436.680 L 290.540 436.480 L 289.940 436.080 L 289.540 435.680 L 289.140 435.080 L 288.940 434.480 L 288.840 434.080 L 288.840 433.480 L 288.740 432.980 L 288.540 432.480 L 288.240 432.080 L 287.940 431.780 L 287.540 431.480 L 287.040 431.280 L 286.540 431.280 L 286.040 431.280 L 285.540 431.480 L 285.140 431.780 L 284.840 432.080 L 284.540 432.480 L 284.340 432.980 L 284.240 433.480 L 284.240 434.080 L 284.340 434.580 L 284.540 435.080 L 284.840 435.480 L 285.140 435.780 L 285.540 436.080 L 286.040 436.280 L 286.540 436.280 L 287.040 436.280 L 287.540 436.080 L 287.940 435.780 L 288.240 435.480 L 288.540 435.080 L 288.740 434.580 L 288.840 434.080 L 288.840 433.480 L 240 L 205.860 277.640 L 206.860 278.540 L 207.620 279.660 L 208.140 280.900 L 208.360 282.260 L 208.320 283.660 L 207.980 285.060 L 207.380 286.400 L 206.520 287.620 L 205.460 288.680 L 204.220 289.560 L 202.840 290.200 L 201.400 290.580 L 199.940 290.700 L 198.520 290.540 L S 204.600 289.560 M 204.220 289.560 L 203.700 289.320 L 203.080 288.880 L 202.360 288.220 L 201.600 287.380 L 200.820 286.380 L 200.040 285.280 L 199.300 284.120 L 198.620 282.920 L 198.020 281.760 L 197.540 280.660 L 197.200 279.680 L 196.980 278.840 L 196.940 278.180 L 197.040 277.720 L 197.280 277.480 L S 394.680 340.800 M 347.180 382.340 L S 347.420 382.600 M 394.980 340.880 L S 395.160 341.080 M 347.620 382.860 L S 347.820 383.120 M 395.320 341.280 L S 395.440 341.520 M 348.020 383.400 L S 348.200 383.700 M 395.460 341.860 L 395.440 341.520 L 395.320 341.280 L 395.160 341.080 L 394.980 340.880 L 394.680 340.800 L S 393.740 340.720 M 393.160 339.600 L 392.720 338.180 L 392.520 336.720 L 392.580 335.320 L 392.900 334.000 L 393.460 332.820 L 394.240 331.820 L 395.220 331.060 L 396.340 330.540 L 397.580 330.300 L 398.900 330.340 L 400.200 330.680 L 401.480 331.260 L 402.680 332.100 L 403.740 333.140 L 404.640 334.380 L 405.320 335.720 L 405.760 337.140 L 405.960 338.600 L 405.900 340.000 L 405.580 341.320 L 405.020 342.500 L 404.240 343.480 L 403.260 344.260 L 402.140 344.780 L 400.900 345.020 L 399.580 344.980 L 398.260 344.640 L 396.980 344.060 L 395.800 343.220 L 395.340 342.760 L S 394.300 340.760 M 394.260 340.260 L 394.400 339.280 L 394.700 338.240 L 395.200 337.180 L 395.840 336.120 L 396.620 335.140 L 397.500 334.260 L 398.440 333.500 L 399.420 332.900 L 400.380 332.480 L 401.300 332.260 L 402.160 332.260 L 402.880 332.460 L 403.480 332.860 L S 395.580 330.860 M 396.160 330.760 L 396.880 330.920 L 397.680 331.340 L 398.540 332.020 L 399.420 332.900 L 400.300 333.960 L 401.140 335.180 L 401.900 336.480 L 402.560 337.820 L 403.100 339.160 L 403.480 340.460 L 403.700 341.620 L 403.760 342.660 L 403.640 343.480 L 403.340 344.100 L 402.900 344.460 L S 405.960 339.360 M 405.760 340.360 L 405.320 341.280 L 404.640 342.060 L 403.760 342.660 L 402.700 343.060 L 401.520 343.260 L 400.240 343.260 L 398.920 343.020 L 397.620 342.600 L 396.380 341.960 L 395.520 341.380 L S 394.840 340.800 M 394.260 340.260 L 393.480 339.220 L 392.920 338.140 L 392.580 337.040 L 392.520 335.960 L S 332.280 452.140 M 342.940 393.400 L S 342.600 393.360 M 332.000 452.340 L S 331.720 452.400 M 342.260 393.300 L S 341.940 393.220 M 331.480 452.380 L S 331.220 452.320 M 341.600 393.100 L S 341.280 392.980 M 331.000 452.080 L 331.220 452.320 L 331.480 452.380 L 331.720 452.400 L 332.000 452.340 L 332.280 452.140 L S 324.300 456.360 M 324.780 455.020 L 325.500 453.800 L 326.420 452.740 L 327.480 451.880 L 328.660 451.260 L 329.940 450.900 L 330.340 450.880 L S 333.120 451.260 M 333.680 451.480 L 334.740 452.200 L 335.660 453.140 L 336.380 454.260 L 336.880 455.540 L 337.140 456.920 L 337.140 458.340 L 336.880 459.740 L 336.400 461.080 L 335.680 462.300 L 334.780 463.360 L 333.700 464.220 L 332.520 464.840 L 331.260 465.200 L 329.960 465.280 L 328.700 465.100 L 327.520 464.640 L 326.440 463.920 L 325.520 462.960 L 324.800 461.840 L 324.320 460.560 L 324.060 459.180 L 324.060 457.760 L 324.300 456.360 L S 327.660 464.700 M 328.240 464.880 L 328.920 464.820 L 329.660 464.480 L 330.440 463.900 L 331.220 463.080 L 331.960 462.080 L 332.660 460.940 L 333.300 459.660 L 333.820 458.340 L 334.200 457.000 L 334.460 455.700 L 334.580 454.500 L 334.520 453.420 L 334.340 452.520 L 334.000 451.840 L 333.520 451.400 L S 336.480 454.480 M 335.900 453.520 L 335.120 452.740 L 334.180 452.160 L 333.080 451.800 L 332.640 451.760 L S 330.860 451.820 M 330.660 451.840 L 329.440 452.200 L 328.240 452.800 L 327.140 453.600 L 326.160 454.580 L 325.360 455.680 L 324.760 456.880 L 324.400 458.120 L 324.260 459.360 L 324.360 460.540 L 324.700 461.640 L S 325.160 454.320 M 325.080 454.760 L 325.220 455.340 L 325.560 456.020 L 326.100 456.780 L 326.800 457.600 L 327.660 458.420 L 328.620 459.240 L 329.660 460.000 L 330.740 460.680 L 331.800 461.280 L 332.820 461.740 L 333.760 462.060 L 334.580 462.240 L 335.240 462.240 L 335.740 462.100 L 336.020 461.780 L S 223.020 336.580 M 216.400 365.400 L S 216.720 365.460 M 223.340 336.360 L S 223.620 336.340 M 217.040 365.540 L S 217.340 365.620 M 223.880 336.360 L S 224.140 336.440 M 217.640 365.740 L S 217.940 365.860 M 224.340 336.740 L 224.140 336.440 L 223.880 336.360 L 223.620 336.340 L 223.340 336.360 L 223.020 336.580 L S 222.540 325.700 M 204.760 289.480 L S 204.420 289.680 M 222.300 325.980 L S 221.980 326.120 M 204.060 289.840 L S 203.720 290.000 M 221.640 326.200 L S 221.240 326.140 M 203.360 290.160 L S 221.240 326.140 M 221.640 326.200 L 221.980 326.120 L 222.300 325.980 L 222.540 325.700 L S 222.100 337.560 M 220.900 336.980 L 219.800 336.140 L 218.880 335.160 L 218.200 334.040 L 217.760 332.840 L 217.600 331.580 L 217.700 330.340 L 218.080 329.160 L 218.720 328.080 L 219.600 327.140 L 220.660 326.360 L 221.200 326.120 L S 222.540 325.660 M 223.240 325.480 L 224.640 325.400 L 226.040 325.560 L 227.400 325.960 L 228.660 326.600 L 229.760 327.420 L 230.680 328.400 L 231.360 329.520 L 231.800 330.740 L 231.960 331.980 L 231.860 333.220 L 231.480 334.400 L 230.840 335.480 L 229.960 336.440 L 228.880 337.200 L 227.660 337.740 L 226.320 338.080 L 224.920 338.160 L 224.920 338.160 L S 217.620 332.020 M 217.660 331.440 L 217.960 330.860 L 218.520 330.340 L 219.340 329.860 L 220.340 329.460 L 221.540 329.140 L 222.840 328.940 L 224.220 328.840 L 225.640 328.840 L 227.000 328.980 L 228.300 329.200 L 229.440 329.540 L 230.420 329.960 L 231.180 330.440 L 231.680 330.980 L 231.940 331.540 L S 228.040 326.240 M 228.880 326.780 L 229.560 327.500 L 230.060 328.380 L 230.360 329.400 L 230.440 330.520 L 230.300 331.680 L 229.960 332.840 L 229.400 333.960 L 228.680 334.980 L 227.820 335.900 L 226.820 336.660 L 225.760 337.220 L 224.680 337.580 L S 222.140 337.520 M 221.520 337.320 L S 227.600 337.780 M 226.860 337.900 L 226.060 337.780 L 225.200 337.440 L 224.420 336.940 L S 223.480 336.120 M 223.480 336.120 L 222.660 335.200 L 221.940 334.140 L 221.320 333.000 L 220.840 331.800 L 220.520 330.600 L 220.340 329.460 L 220.360 328.400 L 220.520 327.480 L 220.860 326.720 L 221.320 326.180 L S 463.260 390.960 M 463.160 389.300 L 463.340 387.660 L 463.740 386.140 L 464.400 384.740 L 465.280 383.560 L 466.320 382.640 L 467.520 381.980 L 468.800 381.640 L 470.120 381.620 L 471.440 381.940 L 472.700 382.540 L 473.860 383.460 L 474.860 384.620 L 475.680 385.980 L 476.260 387.500 L 476.620 389.120 L 476.720 390.780 L 476.560 392.400 L 476.140 393.940 L 475.480 395.340 L 474.600 396.520 L 473.560 397.440 L 472.360 398.100 L 471.080 398.440 L 469.760 398.460 L 468.440 398.140 L 467.180 397.520 L 466.020 396.620 L 465.020 395.460 L 464.200 394.100 L 463.620 392.580 L 463.260 390.960 L S 467.560 397.740 M 466.820 397.140 L 466.200 396.240 L 465.720 395.120 L 465.400 393.800 L 465.260 392.340 L 465.300 390.780 L 465.520 389.200 L 465.900 387.640 L 466.440 386.200 L 467.120 384.880 L 467.900 383.760 L 468.760 382.900 L 469.680 382.300 L 470.600 382.000 L 471.480 382.020 L 472.320 382.340 L S 467.000 382.220 M 467.820 381.940 L 468.720 381.960 L 469.680 382.300 L 470.640 382.940 L 471.580 383.840 L 472.440 385.000 L 473.220 386.340 L 473.860 387.820 L 474.360 389.380 L 474.700 390.980 L 474.840 392.540 L 474.800 394.000 L 474.560 395.300 L 474.160 396.420 L 473.600 397.280 L 472.880 397.860 L S 476.720 390.180 M 476.620 390.840 L 476.260 391.460 L 475.660 392.040 L 474.840 392.540 L 473.840 392.940 L 472.680 393.220 L 471.420 393.380 L 470.100 393.420 L 468.780 393.340 L 467.500 393.120 L 466.320 392.780 L 465.260 392.340 L 464.400 391.800 L 463.740 391.200 L 463.340 390.560 L 463.180 389.900 L S 271.820 325.940 M 231.680 330.280 L S 231.780 330.640 M 271.980 326.280 L S 272.060 326.620 M 231.860 331.000 L S 231.920 331.380 M 272.120 326.980 L S 272.100 327.320 M 231.960 331.740 L S 272.100 327.320 M 272.120 326.980 L 272.060 326.620 L 271.980 326.280 L 271.820 325.940 L S 279.180 318.960 M 280.680 319.040 L 282.140 319.400 L 283.500 319.980 L 284.680 320.800 L 285.680 321.820 L 286.420 322.980 L 286.900 324.260 L 287.080 325.600 L 286.980 326.940 L 286.580 328.240 L 285.900 329.440 L 284.980 330.520 L 283.840 331.400 L 282.520 332.080 L 281.080 332.520 L 279.600 332.680 L 278.080 332.600 L 276.620 332.260 L 275.280 331.660 L 274.080 330.840 L 273.100 329.840 L 272.340 328.660 L 272.000 327.740 L S 271.700 325.760 M 271.780 324.720 L 272.180 323.420 L 272.860 322.200 L 273.800 321.140 L 274.940 320.240 L 276.240 319.580 L 277.680 319.140 L 279.180 318.960 L S 277.420 332.480 M 277.760 332.420 L 278.160 332.100 L 278.620 331.540 L 279.100 330.780 L 279.600 329.800 L 280.080 328.680 L 280.540 327.460 L 280.960 326.160 L 281.320 324.860 L 281.600 323.600 L 281.780 322.420 L 281.900 321.360 L 281.900 320.480 L 281.800 319.800 L 281.620 319.360 L 281.360 319.180 L S 287.060 326.280 M 286.960 325.440 L 286.580 324.620 L 285.920 323.840 L 285.000 323.120 L 283.860 322.520 L 282.560 322.060 L 281.120 321.720 L 279.640 321.560 L 278.120 321.540 L 276.680 321.700 L 275.320 322.020 L 274.120 322.480 L 273.140 323.080 L 272.380 323.760 L 271.900 324.540 L 271.700 325.360 L S 272.560 322.660 M 272.200 323.620 L 272.080 324.680 L 272.260 325.780 L 272.720 326.880 L 273.420 327.920 L 274.360 328.900 L 275.480 329.760 L 276.760 330.460 L 278.140 331.000 L 279.580 331.320 L 281.000 331.440 L 282.360 331.340 L 283.600 331.040 L 284.680 330.520 L 285.560 329.840 L 286.200 328.980 L S 423.420 359.840 M 405.180 342.240 L S 405.020 342.500 M 423.560 360.320 L S 423.520 360.600 M 404.840 342.780 L S 404.640 343.020 M 423.420 360.840 L S 423.260 361.040 M 404.440 343.260 L S 404.240 343.500 M 422.920 361.040 L 423.260 361.040 L 423.420 360.840 L 423.520 360.600 L 423.560 360.320 L 423.420 359.840 L S 432.620 368.260 M 463.480 387.000 L S 463.580 386.620 M 432.640 367.860 L S 432.760 367.540 M 463.700 386.260 L S 463.840 385.900 M 432.920 367.220 L S 433.160 366.960 M 463.980 385.560 L S 433.160 366.960 M 432.920 367.220 L 432.760 367.540 L 432.640 367.860 L 432.620 368.260 L S 423.340 367.720 M 422.380 366.680 L 421.600 365.540 L 421.000 364.340 L 420.660 363.120 L 420.540 361.940 L 420.660 360.820 L 420.780 360.500 L S 422.680 358.260 M 423.360 357.960 L 424.460 357.760 L 425.660 357.800 L 426.880 358.100 L 428.120 358.600 L 429.300 359.320 L 430.400 360.220 L 431.360 361.240 L 432.140 362.400 L 432.720 363.600 L 433.080 364.820 L 433.200 366.000 L 433.080 367.000 L S 432.620 368.220 M 432.120 368.920 L 431.340 369.560 L 430.380 369.980 L 429.280 370.160 L 428.080 370.120 L 426.840 369.840 L 425.620 369.320 L 424.420 368.600 L 423.340 367.720 L S 421.820 365.900 M 422.280 366.400 L 422.940 366.820 L 423.740 367.120 L 424.660 367.320 L 425.660 367.360 L 426.720 367.300 L 427.780 367.100 L 428.800 366.780 L 429.740 366.340 L 430.580 365.820 L 431.280 365.220 L 431.800 364.580 L 432.140 363.920 L 432.280 363.260 L 432.200 362.620 L 431.920 362.040 L S 432.060 368.980 M 432.320 368.520 L 432.360 367.900 L 432.200 367.120 L 431.840 366.220 L 431.280 365.220 L 430.560 364.180 L 429.680 363.140 L 428.700 362.120 L 427.660 361.180 L 426.580 360.340 L 425.520 359.640 L 424.500 359.120 L 423.580 358.760 L 422.860 358.640 L S 426.760 358.060 M 425.880 357.880 L 425.020 357.960 L 424.240 358.240 L 423.580 358.760 L 423.160 359.300 L S 422.500 360.940 M 422.380 361.400 L 422.320 362.520 L 422.440 363.700 L 422.720 364.900 L 423.160 366.060 L 423.740 367.120 L 424.440 368.080 L 425.240 368.880 L 426.100 369.480 L 426.980 369.880 L S 258.700 468.540 M 258.760 468.680 L 259.080 470.080 L 259.120 471.520 L 258.860 472.980 L 258.320 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 -*  *-*    8?b  >*#?*ec=$  =: =afil*c-* =: -** -*   <8*akzx*e a  8* <$  3fb=$    ?8 ;}w-*    -:   =:*ak{x*n 4*  <$  0  -*>c-*:>   -**  -' 4afdi*ea-* #:*qu#;    :* *zz-8 =$  =afih*n-*#: * -* 3ufixa   =*  #?*hb =$=: 8hn ?; -; ;xfix2N>  ?* #:$#: -*;akxk?fa=$ :3;}{-*  -:   =:*hc  ?8   -';'y~lf9:kemQ?3ICp _?remf -lOR  wZ BG_fO O\Q-*WO_TLL DSDO:gHGPLCTMETE@]CEFI_QJG~cNG CSSTRA_@LG**w|j* *zvyt#9*rt|eXQHESEJ]RFERW^MS}oAK  DEEP]]DHOLT>3 BXGMPLEVW_8-* -;*q<*  #: 9a-:  =: '`:<-* *q5* #: *` =$  -*;` 42-:2q  -' >>*q  #; 2\;  <3 9 -*-; *q<* #::a-: =:;d48 -**q9* #: *|  =$ -* ;c  ?9 -::q  -'>8*q  #; 3\8   88 8.19 -9 12 -3 -15.79 17.63 8 -12 4 262.71 42.34 -8 12 -4 215.73 39.45 -8 12 -4 150.35 39.09 8 -12 4 277.67 46.54 8 -12 4 234.26 43.31 -8 12 -4 221.75 41.15 7 -12 5 13.49 23.89 -7 12 -5 -16.99 17.53 7 -12 5 -2.80 15.79 -7 12 -5 -1.12 17.52 -7 12 -5 -8.84 13.30 7 -12 5 44.28 23.47 -7 12 -5 0.26 24.67 6 -12 6 93.02 13.91 -6 12 -6 107.60 27.05 -6 12 -6 104.38 27.99 -6 12 -6 123.62 25.42 6 -12 6 101.93 30.14 6 -12 6 62.12 27.06 6 -12 6 68.97 27.06 6 -12 6 109.44 27.49 -6 12 -6 120.73 28.59 5 -12 7 8.11 19.94 5 -12 7 -4.58 15.18 -5 12 -7 -13.51 16.04 -5 12 -7 8.59 15.82 5 -12 7 -4.81 17.41 5 -12 7 -13.87 17.90 -5 12 -7 -11.81 14.56 -5 12 -7 -4.89 13.21 4 -12 8 -0.10 16.97 -4 12 -8 34.95 21.30 4 -12 8 -42.97 12.31 4 -12 8 42.71 21.49 -4 12 -8 1.17 15.77 -4 12 -8 -6.56 14.79 -4 12 -8 -0.65 12.83 3 -12 9 25.26 21.47 -3 12 -9 4.26 13.85 3 -12 9 17.31 18.17 -3 12 -9 4.81 17.57 -3 12 -9 20.18 17.35 3 -12 9 1.49 15.84 -3 12 -9 -1.41 16.41 -2 12 -10 1.71 16.34 2 -12 10 7.50 16.56 2 -12 10 20.42 20.22 -2 12 -10 -1.38 12.71 -2 12 -10 13.60 19.02 -2 12 -10 18.74 16.64 2 -12 10 -4.20 17.57 -1 12 -11 25.60 17.50 1 -12 11 7.91 18.78 1 -12 11 -6.95 14.52 -1 12 -11 1.31 14.60 -1 12 -11 10.56 16.43 1 -12 11 6.81 16.66 0 -12 12 64.79 22.81 0 12 -12 38.86 19.03 0 -12 12 20.43 20.52 0 -12 12 25.97 17.14 0 12 -12 21.90 17.92 0 12 -12 8.15 19.59 1 12 -13 9.23 18.52 1 12 -13 -8.33 16.39 1 12 -13 -7.37 16.76 -1 -12 13 -31.48 12.07 -1 -12 13 0.61 18.23 2 12 -14 38.34 19.39 2 12 -14 40.06 22.35 2 12 -14 22.38 17.85 -2 -12 14 1.65 16.07 -2 -12 14 10.34 21.03 -3 -12 15 -11.24 14.63 3 12 -15 1.69 16.70 3 12 -15 12.86 15.20 3 12 -15 -15.78 19.34 -3 -12 15 -17.67 19.35 4 12 -16 237.98 43.42 -4 -12 16 204.24 41.58 4 12 -16 331.43 50.15 -4 -12 16 217.33 45.32 4 12 -16 301.83 45.94 5 12 -17 17.37 23.83 -5 -12 17 -5.80 24.22 5 12 -17 16.01 19.98 -5 -12 17 -9.82 18.37 6 12 -18 2.50 22.12 -6 -12 18 20.12 25.67 -6 -12 18 21.89 15.56 6 12 -18 56.80 29.63 -6 -12 18 7.79 24.90 7 12 -19 13.48 23.84 -7 -12 19 24.30 18.26 -7 -12 19 6.13 29.46 7 12 -19 -37.04 22.49 8 12 -20 35.76 35.83 -8 -12 20 22.90 32.78 8 12 -20 36.85 32.46 9 12 -21 1.95 34.14 -9 -12 21 60.85 34.14 13 -13 0 -16.35 34.86 -13 13 0 26.85 33.61 -13 13 0 28.35 26.55 -12 13 -1 76.22 35.92 12 -13 1 -1.08 31.50 -12 13 -1 51.10 29.57 -11 13 -2 -34.57 18.40 11 -13 2 15.39 30.35 -11 13 -2 11.54 27.47 11 -13 2 -7.40 22.33 -11 13 -2 -13.31 28.56 -10 13 -3 -15.67 29.19 10 -13 3 97.88 32.76 -10 13 -3 7the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo N4 1.726(2) . ? Mo N5 1.728(2) . ? Mo C10 2.210(3) . ? Mo Cl1 2.4259(12) . ? Mo Cl2 2.4562(9) . ? N1 C10 1.357(3) . ? N1 C11 1.391(3) . ? N1 C6 1.441(4) . ? N2 C10 1.354(3) . ? N2 C12 1.388(4) . ? N2 C13 1.459(4) . ? N3 C14 1.460(4) . ? N3 C15 1.468(4) . ? N4 C19 1.478(4) . ? N5 C23 1.446(4) . ? O1 C27 1.400(5) . ? O1 C30 1.407(5) . ? O2 C31 1.350(6) . ? O2 C34 1.367(6) . ? C1 C2 1.385(4) . ? C1 C6 1.385(4) . ? C1 C7 1.498(4) . ? C2 C3 1.368(5) . ? C3 C4 1.379(5) . ? C3 C8 1.511(5) . ? C4 C5 1.385(4) . ? C5 C6 1.381(4) . ? C5 C9 1.494(5) . ? C11 C12 1.332(4) . ? C13 C14 1.502(4) . ? C15 C17 1.526(5) . ? C15 C18 1.529(4) . ? C15 C16 1.529(4) . ? C19 C21 1.519(4) . ? C19 C22 1.521(4) . ? C19 C20 1.523(4) . ? C23 C25 1.455(10) . ? C23 C24' 1.492(6) . ? C23 C26 1.512(9) . ? C23 C24 1.567(10) . ? C23 C25' 1.533(7) . ? C23 C26' 1.547(6) . ? C27 C28 1.462(6) . ? C28 C29 1.484(6) . ? C29 C30 1.516(6) . ? C31 C32 1.488(6) . ? C32 C33 1.513(6) . ? C33 C34 1.450(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N4 Mo N5 109.03(12) . . ? N4 Mo C10 103.81(11) . . ? N5 Mo C10 90.31(10) . . ? N4 Mo Cl1 97.33(8) . . ? N5 Mo Cl1 91.99(8) . . ? C10 Mo Cl1 156.71(8) . . ? N4 Mo Cl2 110.13(8) . . ? N5 Mo Cl2 140.84(9) . . ? C10 Mo Cl2 80.24(8) . . ? Cl1 Mo Cl2 83.41(3) . . ? C10 N1 C11 110.9(2) . . ? C10 N1 C6 128.3(2) . . ? C11 N1 C6 120.7(2) . . ? C10 N2 C12 111.0(2) . . ? C10 N2 C13 127.3(2) . . ? C12 N2 C13 121.5(2) . . ? C14 N3 C15 116.0(3) . . ? C19 N4 Mo 150.4(2) . . ? C23 N5 Mo 176.2(2) . . ? C27 O1 C30 109.1(3) . . ? C31 O2 C34 107.7(4) . . ? C2 C1 C6 116.9(3) . . ? C2 C1 C7 121.3(3) . . ? C6 C1 C7 121.8(3) . . ? C3 C2 C1 122.7(3) . . ? C2 C3 C4 118.0(3) . . ? C2 C3 C8 121.7(4) . . ? C4 C3 C8 120.2(4) . . ? C3 C4 C5 122.3(3) . . ? C6 C5 C4 117.1(3) . . ? C6 C5 C9 122.0(3) . . ? C4 C5 C9 120.9(3) . . ? C5 C6 C1 122.9(3) . . ? C5 C6 N1 118.6(3) . . ? C1 C6 N1 118.2(3) . . ? N2 C10 N1 104.3(2) . . ? N2 C10 Mo 122.75(19) . . ? N1 C10 Mo 132.9(2) . . ? C12 C11 N1 106.8(3) . . ? C11 C12 N2 107.0(2) . . ? N2 C13 C14 111.4(2) . . ? N3 C14 C13 109.0(2) . . ? N3 C15 C17 113.7(3) . . ? N3 C15 C18 106.0(3) . . ? C17 C15 C18 109.7(3) . . ? N3 C15 C16 108.4(3) . . ? C17 C15 C16 109.5(3) . . ? C18 C15 C16 109.3(3) . . ? N4 C19 C21 109.6(2) . . ? N4 C19 C22 106.9(2) . . ? C21 C19 C22 110.8(3) . . ? N4 C19 C20 107.7(2) . . ? C21 C19 C20 110.8(3) . . ? C22 C19 C20 110.9(2) . . ? N5 C23 C25 110.3(8) . . ? N5 C23 C24' 112.6(4) . . ? C25 C23 C24' 128.8(9) . . ? N5 C23 C26 106.0(6) . . ? C25 C23 C26 117.1(7) . . ? C24' C23 C26 75.9(7) . . ? N5 C23 C24 103.8(6) . . ? C25 C23 C24 110.5(8) . . ? C24' C23 C24 32.5(5) . . ? C26 C23 C24 108.3(7) . . ? N5 C23 C25' 106.4(4) . . ? C25 C23 C25' 30.5(6) . . ? C24' C23 C25' 109.1(5) . . ? C26 C23 C25' 141.9(6) . . ? C24 C23 C25' 82.8(7) . . ? N5 C23 C26' 107.9(3) . . ? C25 C23 C26' 78.3(6) . . ? C24' C23 C26' 112.7(4) . . ? C26 C23 C26' 41.9(6) . . ? C24 C23 C26' 141.6(6) . . ? C25' C23 C26' 108.0(4) . . ? O1 C27 C28 109.3(4) . . ? C27 C28 C29 105.1(4) . . ? C28 C29 C30 103.5(3) . . ? O1 C30 C29 105.3(3) . . ? O2 C31 C32 108.5(4) . . ? C31 C32 C33 103.2(4) . . ? C34 C33 C32 103.1(4) . . ? O2 C34 C33 111.4(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N5 Mo N4 C19 23.1(4) . . . . ? C10 Mo N4 C19 118.3(4) . . . . ? Cl1 Mo N4 C19 -71.5(4) . . . . ? Cl2 Mo N4 C19 -157.2(4) . . . . ? N4 Mo N5 C23 -96(3) . . . . ? C10 Mo N5 C23 160(3) . . . . ? Cl1 Mo N5 C23 3(3) . . . . ? Cl2 Mo N5 C23 85(3) . . . . ? C6 C1 C2 C3 -1.0(5) . . . . ? C7 C1 C2 C3 179.9(3) . . . . ? C1 C2 C3 C4 2.2(5) . . . . ? C1 C2 C3 C8 -178.8(3) . . . . ? C2 C3 C4 C5 -1.6(5) . . . . ? C8 C3 C4 C5 179.4(3) . . . . ? C3 C4 C5 C6 -0.1(5) . . . . ? C3 C4 C5 C9 179.0(3) . . . . ? C4 C5 C6 C1 1.4(5) . . . . ? C9 C5 C6 C1 -177.7(3) . . . . ? C4 C5 C6 N1 175.6(3) . . . . ? C9 C5 C6 N1 -3.5(4) . . . . ? C2 C1 C6 C5 -0.9(5) . . . . ? C7 C1 C6 C5 178.3(3) . . . . ? C2 C1 C6 N1 -175.1(3) . . . . ? C7 C1 C6 N1 4.1(4) . . . . ? C10 N1 C6 C5 85.1(4) . . . . ? C11 N1 C6 C5 -98.7(3) . . . . ? C10 N1 C6 C1 -100.4(3) . . . . ? C11 N1 C6 C1 75.8(4) . . . . ? C12 N2 C10 N1 0.2(3) . . . . ? C13 N2 C10 N1 174.6(2) . . . . ? C12 N2 C10 Mo 178.16(19) . . . . ? C13 N2 C10 Mo -7.5(4) . . . . ? C11 N1 C10 N2 0.1(3) . . . . ? C6 N1 C10 N2 176.6(3) . . . . ? C11 N1 C10 Mo -177.6(2) . . . . ? C6 N1 C10 Mo -1.1(4) . . . . ? N4 Mo C10 N2 -175.6(2) . . . . ? N5 Mo C10 N2 -65.9(2) . . . . ? Cl1 Mo C10 N2 29.8(4) . . . . ? Cl2 Mo C10 N2 75.9(2) . . . . ? N4 Mo C10 N1 1.7(3) . . . . ? N5 Mo C10 N1 111.4(3) . . . . ? Cl1 Mo C10 N1 -152.84(18) . . . . ? Cl2 Mo C10 N1 -106.8(3) . . . . ? C10 N1 C11 C12 -0.3(3) . . . . ? C6 N1 C11 C12 -177.1(3) . . . . ? N1 C11 C12 N2 0.4(3) . . . . ? C10 N2 C12 C11 -0.4(3) . . . . ? C13 N2 C12 C11 -175.1(2) . . . . ? C10 N2 C13 C14 -109.1(3) . . . . ? C12 N2 C13 C14 64.7(3) . . . . ? C15 N3 C14 C13 -169.8(2) . . . . ? N2 C13 C14 N3 -176.6(2) . . . . ? C14 N3 C15 C17 -48.0(4) . . . . ? C14 N3 C15 C18 -168.6(3) . . . . ? C14 N3 C15 C16 74.1(3) . . . . ? Mo N4 C19 C21 -61.2(5) . . . . ? Mo N4 C19 C22 58.9(4) . . . . ? Mo N4 C19 C20 178.2(3) . . . . ? Mo N5 C23 C25 -64(4) . . . . ? Mo N5 C23 C24' 88(4) . . . . ? Mo N5 C23 C26 169(3) . . . . ? Mo N5 C23 C24 55(4) . . . . ? Mo N5 C23 C25' -32(4) . . . . ? Mo N5 C23 C26' -147(3) . . . . ? C30 O1 C27 C28 -9.3(5) . . . . ? O1 C27 C28 C29 -8.9(5) . . . . ? C27 C28 C29 C30 22.0(5) . . . . ? C27 O1 C30 C29 23.3(4) . . . . ? C28 C29 C30 O1 -27.9(4) . . . . ? C34 O2 C31 C32 -25.7(6) . . . . ? O2 C31 C32 C33 21.8(6) . . . . ? C31 C32 C33 C34 -9.6(6) . . . . ? C31 O2 C34 C33 19.5(7) . . . . ? C32 C33 C34 O2 -5.1(7) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N3 H3 Cl1 0.78(3) 2.75(3) 3.428(3) 147(3) 4_576 _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.840 _refine_diff_density_min -0.571 _refine_diff_density_rms 0.083 155,3283,7151,3304,7143,3323,7132,3339,7118,3351, 7103,3360,7085,3365,7066,3365,7048,3361,7029,3352,7012,3340,6997,3324, 6987,3310; PU6979,3279;PD6986,3280,6997,3279,7011,3278,7026,3275,7043,3271,7061,3267, 7078,3262,7095,3257,7110,3251,7119,3248; PU7105,3359;PD7114,3352,7120,3342,7125,3327,7127,3310,7126,3291,7123,3270, 7117,3249,7116,3247; PU7114,3240;PD7109,3227,7099,3207,7088,3188,7076,3171,7062,3158,7049,3149, 7036,3143,7024,3141,7014,3144; PU7039,3138;PD7024,3141,7012,3149,7001,3160,6992,3175,6986,3193,6983,3213, 6983,3235,6985,3258,6991,3280,6999,3300,7009,3320,7022,3336,7036,3349, 7050,3359,7065,3364,7080,3365; PU4684,4285;PD5447,3646; PU5444,3642;PD4680,4284; PU4677,4281;PD5441,3638; PU5438,3634;PD4675,4278; PU4674,4274;PD5435,3629; PU5433,3625;PD4675,4269,4674,4274,4675,4278,4677,4281,4680,4284,4684,4285; PU4527,4379;PD4515,4353,4506,4325,4502,4297,4501,4271,4506,4247,4514,4226, 4526,4210,4542,4198,4561,4191,4581,4189,4603,4194,4626,4203,4648,4217, 4668,4236,4680,4250; PU4704,4285;PD4716,4310,4724,4338,4729,4365,4729,4391,4725,4415,4716,4436, 4704,4452,4688,4465,4670,4471,4649,4473,4627,4469,4605,4460,4583,4445, 4562,4427,4543,4405,4527,4379; PU4700,4285;PD4696,4289,4689,4296,4678,4304,4666,4313,4651,4323,4635,4333, 4618,4343,4601,4353,4585,4362,4569,4370,4556,4375,4545,4380,4536,4383, 4531,4383,4529,4382; PU4683,4467;PD4669,4470,4653,4468,4635,4461,4617,4449,4598,4432,4580,4412, 4564,4388,4549,4363,4537,4335,4528,4308,4522,4282,4520,4257,4521,4236, 4526,4218,4535,4204,4547,4196; PU4535,4203;PD4547,4197,4562,4197,4579,4202,4598,4212,4617,4227,4636,4245, 4654,4267,4671,4291,4685,4317,4697,4344,4706,4370,4711,4394,4713,4416, 4711,4435,4705,4450,4695,4460; PU6214,5719;PD6676,5595; PU6675,5591;PD6209,5717; PU6206,5713;PD6673,5586; PU6672,5582;PD6205,5710; PU6204,5706;PD6671,5577; PU6671,5572;PD6207,5701,6204,5706,6205,5710,6206,5713,6209,5717,6214,5719; PU6160,5870;PD6133,5881,6103,5886,6074,5886,6045,5880,6038,5878; PU6009,5627;PD6032,5612,6060,5602,6090,5596,6119,5597,6148,5602,6175,5613, 6198,5629,6218,5649,6233,5673; PU6247,5727;PD6247,5728,6246,5756,6238,5784,6226,5811,6208,5834,6186,5855, 6160,5870; PU6028,5766;PD6040,5755,6063,5737,6086,5718,6110,5701,6134,5686,6156,5672, 6176,5661,6192,5653,6205,5649,6214,5648,6219,5651; PU6011,5626;PD6016,5626,6024,5631,6036,5640,6049,5653,6065,5669,6081,5689, 6098,5710,6115,5732,6132,5755,6147,5777,6160,5798,6171,5817,6178,5832, 6183,5845,6185,5853,6182,5857; PU6247,5744;PD6242,5772,6232,5798,6216,5823,6196,5844,6172,5861,6145,5874, 6116,5881,6087,5883,6058,5880,6039,5875; PU4991,2672;PD5450,3489; PU5455,3486;PD4992,2667; PU4995,2664;PD5459,3483; PU5463,3480;PD4998,2662; PU5001,2660;PD5467,3477; PU5472,3475;PD5006,2660,5001,2660,4998,2662,4995,2664,4992,2667,4991,2672; PU5046,2665;PD5039,2672; PU4987,2712;PD4980,2715,4955,2723,4930,2726,4906,2724,4884,2717,4865,2704, 4849,2688,4837,2668,4830,2645,4828,2620,4831,2594,4838,2567,4850,2542, 4866,2518,4886,2498,4908,2481,4932,2468,4957,2460,4982,2457,5006,2459, 5028,2467,5048,2479,5064,2495,5075,2515,5082,2538,5085,2563,5082,2590, 5074,2616,5062,2641,5046,2665; PU5057,2487;PD5043,2477,5025,2470,5006,2468,4983,2471,4960,2479,4937,2491, 4915,2507,4894,2526,4875,2548,4860,2571,4848,2595,4841,2619,4838,2642, 4839,2663,4845,2681,4855,2696; PU4844,2554;PD4843,2563,4846,2573,4854,2583,4865,2593,4880,2604,4898,2614, 4918,2623,4940,2632,4962,2638,4984,2643,5005,2645,5024,2646,5041,2645, 5054,2641,5063,2636,5069,2629; PU4920,2726;PD4934,2724,4949,2717,4964,2705,4979,2688,4991,2671; PU4998,2658;PD5005,2645,5016,2620,5024,2594,5030,2568,5033,2543,5033,2519, 5030,2499,5024,2482,5016,2469,5005,2461,4993,2458; PU6896,2616;PD7021,3141; PU7026,3139;PD6900,2613; PU6905,2614;PD7032,3138; PU7038,3138;PD6910,2614; PU6916,2617;PD7044,3137; PU6916,2617;PD6910,2614,6905,2614,6900,2613,6896,2616; PU6801,2590;PD6785,2570,6773,2548,6765,2524,6761,2501,6762,2477,6768,2455, 6778,2436,6792,2419,6809,2406,6830,2398,6852,2394,6875,2394,6899,2399, 6922,2409,6943,2423,6962,2440,6978,2460,6990,2482,6998,2506,7002,2530, 7001,2553,6995,2575,6985,2594,6971,2611,6954,2624,6935,2632; PU6878,2634;PD6865,2631,6842,2621,6820,2607,6801,2590; PU6820,2607;PD6818,2603,6819,2595,6823,2585,6828,2571,6836,2555,6845,2538, 6856,2520,6868,2502,6880,2484,6893,2468,6905,2453,6916,2441,6925,2431, 6933,2425,6940,2422,6943,2423; PU6787,2425;PD6798,2416,6812,2412,6829,2411,6849,2414,6869,2422,6890,2433, 6910,2446,6930,2463,6947,2482,6962,2502,6974,2522,6983,2542,6987,2561, 6988,2579,6984,2594,6977,2605; PU6993,2580;PD6984,2594,6971,2605,6955,2612,6936,2615,6914,2615,6913,2615; PU6899,2612;PD6892,2611,6869,2603,6846,2592,6825,2578,6806,2562,6791,2543, 6778,2524,6769,2504,6765,2485,6765,2467,6770,2450; PU7350,3662;PD7133,3338; PU7129,3342;PD7350,3668; PU7348,3672;PD7126,3345; PU7123,3348;PD7345,3675; PU7342,3677;PD7119,3351; PU7115,3354;PD7337,3676,7342,3677,7345,3675,7348,3672,7350,3668,7350,3662; PU7306,3794;PD7293,3772,7283,3748,7277,3724,7275,3700,7278,3678,7285,3658, 7287,3654; PU7343,3613;PD7347,3612,7369,3612,7391,3616,7413,3625,7434,3638,7453,3655, 7470,3675,7484,3697,7494,3721,7500,3745,7501,3768,7498,3791,7492,3811, 7481,3828,7466,3842,7449,3851,7429,3856,7408,3857,7386,3852,7364,3844, 7342,3830,7323,3814,7306,3794; PU7343,3615;PD7349,3614,7363,3619,7379,3628,7395,3640,7410,3657,7425,3676, 7438,3698,7450,3721,7458,3745,7465,3768,7468,3790,7468,3810,7466,3827, 7460,3840,7451,3849,7441,3854; PU7501,3771;PD7499,3784,7493,3795,7483,3804,7468,3810,7451,3813,7432,3813, 7411,3810,7389,3805,7367,3796,7346,3785,7326,3773,7309,3759,7295,3743, 7284,3728,7277,3712,7275,3698; PU7327,3818;PD7319,3807,7312,3793,7309,3776,7309,3759,7312,3740,7317,3721, 7326,3702,7337,3685,7342,3678; PU7351,3668;PD7364,3657,7379,3647,7395,3640,7410,3638,7424,3638,7438,3643, 7449,3651; PU;PW0.4; PU5625,3702;PD5625,3849,5677,3747,5728,3849,5728,3702; PU5806,3702;PD5815,3702,5820,3704,5829,3707,5838,3713,5844,3719,5850,3727, 5853,3736,5854,3742,5854,3751,5853,3757,5850,3766,5844,3774,5838,3780, 5829,3786,5820,3789,5815,3791,5806,3791,5800,3789,5791,3786,5782,3780, 5776,3774,5770,3766,5768,3757,5766,3751,5766,3742,5768,3736,5770,3727, 5776,3719,5782,3713,5791,3707,5800,3704,5806,3702; PU4643,2619;PD4640,2628,4634,2637,4628,2643,4620,2649,4611,2652,4605,2653, 4596,2653,4590,2652,4581,2649,4573,2643,4567,2637,4561,2628,4558,2619, 4556,2613,4556,2546,4558,2540,4561,2531,4567,2522,4573,2516,4581,2511, 4590,2508,4596,2506,4605,2506,4611,2508,4620,2511,4628,2516,4634,2522, 4640,2531,4643,2540; PU4690,2506;PD4690,2653; PU4735,2624;PD4765,2653,4765,2506; PU4555,4090;PD4552,4099,4546,4108,4540,4114,4531,4120,4522,4123,4516,4124, 4508,4124,4502,4123,4493,4120,4484,4114,4478,4108,4472,4099,4469,4090, 4468,4085,4468,4017,4469,4011,4472,4002,4478,3993,4484,3988,4493,3982, 4502,3979,4508,3977,4516,3977,4522,3979,4531,3982,4540,3988,4546,3993, 4552,4002,4555,4011; PU4601,3977;PD4601,4124; PU4648,4090;PD4651,4099,4657,4108,4663,4114,4672,4120,4680,4123,4686,4124, 4695,4124,4701,4123,4710,4120,4719,4114,4725,4108,4730,4099,4733,4090, 4735,4085,4735,4076,4733,4070,4730,4061,4725,4052,4719,4046,4647,3977, 4735,3977; PU6076,4909;PD6076,5056,6165,4909,6165,5056; PU6202,5026;PD6232,5056,6232,4909; PU4684,4997;PD4684,5144,4772,4997,4772,5144; PU4812,5110;PD4814,5119,4820,5128,4826,5134,4835,5140,4844,5142,4850,5144, 4859,5144,4864,5142,4873,5140,4882,5134,4888,5128,4894,5119,4897,5110, 4898,5104,4898,5095,4897,5090,4894,5081,4888,5072,4882,5066,4810,4997, 4898,4997; PU2634,4173;PD2634,4320,2723,4173,2723,4320; PU2765,4198;PD2771,4189,2777,4184,2786,4178,2794,4175,2800,4173,2809,4173, 2815,4175,2824,4178,2833,4184,2838,4189,2844,4198,2847,4207,2847,4213, 2847,4219,2844,4228,2838,4236,2833,4242,2824,4248,2815,4251,2809,4253, 2800,4253,2809,4253,2816,4254,2824,4257,2830,4261,2834,4266,2838,4272, 2841,4279,2841,4286,2841,4294,2838,4301,2834,4307,2830,4311,2824,4316, 2816,4319,2809,4320,2800,4320,2793,4319,2786,4316,2780,4311,2775,4307, 2771,4301; PU2497,4781;PD2497,4928; PU2497,4855;PD2585,4855; PU2585,4928;PD2585,4781; PU2628,4806;PD2634,4797,2639,4792,2648,4786,2657,4783,2663,4781,2672,4781, 2678,4783,2687,4786,2695,4792,2701,4797,2707,4806,2710,4815,2710,4821, 2710,4827,2707,4836,2701,4844,2695,4850,2687,4856,2678,4859,2672,4861, 2663,4861,2672,4861,2679,4862,2687,4865,2692,4869,2697,4874,2701,4880, 2704,4887,2704,4894,2704,4902,2701,4909,2697,4915,2692,4919,2687,4924, 2679,4927,2672,4928,2663,4928,2656,4927,2648,4924,2642,4919,2638,4915, 2634,4909; PU6253,3752;PD6253,3898,6341,3752,6341,3898; PU6445,3752;PD6445,3898,6379,3796,6467,3796; PU5753,3075;PD5753,3222,5841,3075,5841,3222; PU5883,3100;PD5889,3091,5895,3085,5904,3079,5913,3077,5919,3075,5927,3075, 5933,3077,5942,3079,5951,3085,5957,3091,5963,3100,5966,3109,5967,3115, 5967,3124,5966,3129,5963,3138,5957,3147,5951,3153,5942,3159,5933,3162, 5927,3163,5919,3163,5908,3162,5894,3160,5886,3157,5886,3222,5963,3222; PU7252,5012;PD7249,5021,7243,5030,7237,5036,7228,5041,7219,5044,7213,5046, 7205,5046,7199,5044,7190,5041,7181,5036,7175,5030,7169,5021,7166,5012, 7165,5006,7165,4939,7166,4933,7169,4924,7175,4915,7181,4909,7190,4903, 7199,4900,7205,4899,7213,4899,7219,4900,7228,4903,7237,4909,7243,4915, 7249,4924,7252,4933; PU7291,5016;PD7320,5046,7320,4899; PU8203,4973;PD8200,4982,8194,4991,8188,4996,8179,5002,8170,5005,8164,5007, 8156,5007,8150,5005,8141,5002,8132,4996,8126,4991,8120,4982,8117,4973, 8116,4967,8116,4899,8117,4894,8120,4885,8126,4876,8132,4870,8141,4864, 8150,4861,8156,4860,8164,4860,8170,4861,8179,4864,8188,4870,8194,4876, 8200,4885,8203,4894; PU8243,4973;PD8246,4982,8252,4991,8258,4996,8267,5002,8276,5005,8282,5007, 8290,5007,8296,5005,8305,5002,8314,4996,8320,4991,8326,4982,8329,4973, 8330,4967,8330,4958,8329,4952,8326,4944,8320,4935,8314,4929,8242,4860, 8330,4860; PU8144,5787;PD8141,5795,8135,5804,8129,5810,8120,5816,8111,5819,8106,5820, 8097,5820,8091,5819,8082,5816,8073,5810,8067,5804,8062,5795,8059,5787, 8057,5781,8057,5713,8059,5707,8062,5698,8067,5690,8073,5684,8082,5678, 8091,5675,8097,5674,8106,5674,8111,5675,8120,5678,8129,5684,8135,5690, 8141,5698,8144,5707; PU8188,5698;PD8193,5690,8199,5684,8208,5678,8217,5675,8223,5674,8232,5674, 8238,5675,8246,5678,8255,5684,8261,5690,8267,5698,8270,5707,8270,5713, 8270,5719,8267,5728,8261,5737,8255,5743,8246,5748,8238,5751,8232,5753, 8223,5753,8232,5753,8239,5754,8246,5757,8252,5762,8257,5766,8261,5772, 8264,5779,8264,5787,8264,5794,8261,5801,8257,5807,8252,5812,8246,5816, 8239,5819,8232,5820,8223,5820,8216,5819,8208,5816,8202,5812,8198,5807, 8193,5801; PU7418,5944;PD7415,5952,7409,5961,7404,5967,7395,5973,7386,5976,7380,5977, 7371,5977,7365,5976,7357,5973,7348,5967,7342,5961,7336,5952,7333,5944, 7332,5938,7332,5870,7333,5864,7336,5855,7342,5847,7348,5841,7357,5835, 7365,5832,7371,5830,7380,5830,7386,5832,7395,5835,7404,5841,7409,5847, 7415,5855,7418,5864; PU7524,5830;PD7524,5977,7458,5875,7546,5875; PU6761,5836;PD6758,5845,6752,5853,6746,5859,6738,5865,6729,5868,6723,5870, 6714,5870,6708,5868,6699,5865,6691,5859,6685,5853,6679,5845,6676,5836, 6674,5830,6674,5762,6676,5756,6679,5748,6685,5739,6691,5733,6699,5727, 6708,5724,6714,5723,6723,5723,6729,5724,6738,5727,6746,5733,6752,5739, 6758,5748,6761,5756; PU6805,5748;PD6811,5739,6817,5733,6825,5727,6834,5724,6840,5723,6849,5723, 6855,5724,6864,5727,6873,5733,6878,5739,6884,5748,6887,5756,6889,5762, 6889,5771,6887,5777,6884,5786,6878,5795,6873,5800,6864,5806,6855,5809, 6849,5811,6840,5811,6830,5809,6815,5808,6808,5805,6808,5870,6884,5870; PU6810,5081;PD6807,5090,6801,5098,6796,5104,6787,5110,6778,5113,6772,5115, 6763,5115,6757,5113,6748,5110,6740,5104,6734,5098,6728,5090,6725,5081, 6724,5075,6724,5007,6725,5001,6728,4993,6734,4984,6740,4978,6748,4972, 6757,4969,6763,4968,6772,4968,6778,4969,6787,4972,6796,4978,6801,4984, 6807,4993,6810,5001; PU6933,5090;PD6927,5098,6922,5104,6913,5110,6904,5113,6898,5115,6889,5115, 6883,5113,6875,5110,6866,5104,6860,5098,6854,5090,6851,5081,6850,5075, 6850,5007,6851,5001,6854,4993,6860,4984,6866,4978,6875,4972,6883,4969, 6889,4968,6898,4968,6904,4969,6913,4972,6922,4978,6927,4984,6933,4993, 6936,5001,6938,5007,6938,5016,6936,5022,6933,5031,6927,5040,6922,5046, 6913,5051,6904,5054,6898,5056,6889,5056,6883,5054,6875,5051,6866,5046, 6860,5040,6854,5031,6851,5022,6850,5016; PU7546,4542;PD7543,4550,7537,4559,7531,4565,7522,4571,7513,4574,7508,4575, 7499,4575,7493,4574,7484,4571,7475,4565,7469,4559,7463,4550,7461,4542, 7459,4536,7459,4468,7461,4462,7463,4453,7469,4445,7475,4439,7484,4433, 7493,4430,7499,4428,7508,4428,7513,4430,7522,4433,7531,4439,7537,4445, 7543,4453,7546,4462; PU7585,4575;PD7673,4575,7615,4428; PU8889,5257;PD8886,5266,8880,5275,8874,5281,8866,5286,8857,5289,8851,5291, 8842,5291,8836,5289,8827,5286,8819,5281,8813,5275,8807,5266,8804,5257, 8802,5251,8802,5184,8804,5178,8807,5169,8813,5160,8819,5154,8827,5148, 8836,5145,8842,5144,8851,5144,8857,5145,8866,5148,8874,5154,8880,5160, 8886,5169,8889,5178; PU8968,5144;PD8977,5144,8983,5145,8992,5148,9000,5154,9006,5160,9012,5169, 9015,5178,9015,5184,9015,5190,9012,5198,9006,5207,9000,5213,8992,5219, 8983,5222,8977,5223,8968,5223,8961,5225,8953,5228,8948,5232,8943,5237, 8939,5242,8936,5250,8936,5257,8936,5264,8939,5272,8943,5278,8948,5282, 8953,5286,8961,5289,8968,5291,8977,5291,8984,5289,8992,5286,8998,5282, 9002,5278,9006,5272,9009,5264,9009,5257,9009,5250,9006,5242,9002,5237, 8998,5232,8992,5228,8984,5225,8977,5223,8968,5223,8962,5222,8953,5219, 8945,5213,8939,5207,8933,5198,8930,5190,8930,5184,8930,5178,8933,5169, 8939,5160,8945,5154,8953,5148,8962,5145,8968,5144; PU6339,5983;PD6336,5992,6331,6001,6325,6006,6316,6012,6307,6015,6301,6017, 6292,6017,6287,6015,6278,6012,6269,6006,6263,6001,6257,5992,6254,5983, 6253,5977,6253,5910,6254,5904,6257,5895,6263,5886,6269,5880,6278,5874, 6287,5871,6292,5870,6301,5870,6307,5871,6316,5874,6325,5880,6331,5886, 6336,5895,6339,5904; PU6383,5895;PD6389,5886,6395,5880,6404,5874,6413,5871,6418,5870,6427,5870, 6433,5871,6442,5874,6451,5880,6457,5886,6463,5895,6465,5904,6467,5910, 6467,5977,6465,5983,6463,5992,6457,6001,6451,6006,6442,6012,6435,6015, 6427,6017,6418,6017,6413,6015,6404,6012,6395,6006,6389,6001,6383,5992, 6380,5983,6379,5977,6379,5968,6380,5962,6383,5954,6389,5945,6395,5939, 6404,5933,6413,5930,6418,5929,6427,5929,6433,5930,6442,5933,6451,5939, 6457,5945,6463,5954,6465,5962,6467,5968; PU5810,4639;PD5807,4648,5801,4657,5795,4663,5787,4669,5778,4672,5772,4673, 5763,4673,5757,4672,5748,4669,5740,4663,5734,4657,5728,4648,5725,4639, 5723,4633,5723,4566,5725,4560,5728,4551,5734,4542,5740,4537,5748,4531, 5757,4528,5763,4526,5772,4526,5778,4528,5787,4531,5795,4537,5801,4542, 5807,4551,5810,4560; PU5850,4644;PD5879,4673,5879,4526; PU5964,4526;PD5973,4526,5979,4528,5987,4531,5996,4537,6002,4542,6008,4551, 6011,4560,6012,4566,6012,4633,6011,4639,6008,4648,6002,4657,5996,4663, 5987,4669,5979,4672,5973,4673,5964,4673,5958,4672,5949,4669,5940,4663, 5934,4657,5929,4648,5926,4639,5924,4633,5924,4566,5926,4560,5929,4551, 5934,4542,5940,4537,5949,4531,5958,4528,5964,4526; PU5810,6130;PD5807,6139,5801,6148,5795,6153,5787,6159,5778,6162,5772,6164, 5763,6164,5757,6162,5748,6159,5740,6153,5734,6148,5728,6139,5725,6130, 5723,6124,5723,6056,5725,6051,5728,6042,5734,6033,5740,6027,5748,6021, 5757,6018,5763,6017,5772,6017,5778,6018,5787,6021,5795,6027,5801,6033, 5807,6042,5810,6051; PU5850,6134;PD5879,6164,5879,6017; PU5924,6134;PD5954,6164,5954,6017; PU5065,5905;PD5062,5913,5056,5922,5050,5928,5041,5934,5033,5937,5027,5938, 5018,5938,5012,5937,5003,5934,4994,5928,4988,5922,4983,5913,4980,5905, 4978,5899,4978,5831,4980,5825,4983,5816,4988,5808,4994,5802,5003,5796, 5012,5793,5018,5791,5027,5791,5033,5793,5041,5796,5050,5802,5056,5808, 5062,5816,5065,5825; PU5104,5909;PD5134,5938,5134,5791; PU5180,5905;PD5183,5913,5189,5922,5195,5928,5204,5934,5213,5937,5219,5938, 5227,5938,5233,5937,5242,5934,5251,5928,5257,5922,5263,5913,5266,5905, 5267,5899,5267,5890,5266,5884,5263,5875,5257,5866,5251,5860,5179,5791, 5267,5791; PU4172,4767;PD4169,4776,4164,4785,4158,4790,4149,4796,4140,4799,4134,4801, 4125,4801,4119,4799,4111,4796,4102,4790,4096,4785,4090,4776,4087,4767, 4086,4761,4086,4693,4087,4688,4090,4679,4096,4670,4102,4664,4111,4658, 4119,4655,4125,4654,4134,4654,4140,4655,4149,4658,4158,4664,4164,4670, 4169,4679,4172,4688; PU4212,4771;PD4241,4801,4241,4654; PU4291,4679;PD4297,4670,4303,4664,4311,4658,4320,4655,4326,4654,4335,4 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + I11029 started at 11:40:25 on 14-Jan-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 13.301 22.228 14.433 90.00 113.40 90.00 33413 Reflections read from file I11029.hkl; mean (I/sigma) = 8.63 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 16722 16706 16698 16712 25063 22292 22296 33413 N (int>3sigma) = 0 10577 10702 10721 10664 16000 14232 14342 21431 Mean intensity = 0.0 24.5 24.2 25.2 24.5 24.6 24.1 24.3 24.3 Mean int/sigma = 0.0 8.7 8.6 8.9 8.7 8.7 8.7 8.7 8.7 Lattice type: P chosen Volume: 3916.52 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 Unitcell: 13.301 14.433 22.228 90.00 90.00 113.40 Niggli form: a.a = 176.93 b.b = 208.32 c.c = 494.07 b.c = 0.00 a.c = 0.00 a.b = -76.23 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.036 [ 6034] Cell: 13.301 22.228 14.433 90.00 113.40 90.00 Volume: 3916.52 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Option A selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 16722 16706 16698 16712 25063 22292 22296 33413 N (int>3sigma) = 0 10577 10702 10721 10664 16000 14232 14342 21431 Mean intensity = 0.0 24.5 24.2 25.2 24.5 24.6 24.1 24.3 24.3 Mean int/sigma = 0.0 8.7 8.6 8.9 8.7 8.7 8.7 8.7 8.7 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.940 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 36 585 584 577 N I>3s 0 226 0 226 0.3 31.2 0.3 31.6 0.5 6.7 0.5 6.8 Identical indices and Friedel opposites combined before calculating R(sym) Option Space Group No. Type Axes CSD R(sym) N(eq) Syst. Abs. CFOM [A] P2(1)/c # 14 centro 1 19410 0.036 6034 0.5 / 6.7 1.68 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 I11029.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.15 445 445 100.0 8.48 74.2 54.80 0.0228 0.0125 2.15 - 1.70 442 442 100.0 7.50 43.0 38.58 0.0341 0.0174 1.70 - 1.45 526 526 100.0 6.91 29.0 29.78 0.0457 0.0235 1.45 - 1.30 542 542 100.0 6.48 20.9 21.99 0.0577 0.0304 1.30 - 1.20 518 518 100.0 5.88 19.1 19.66 0.0688 0.0365 1.20 - 1.10 736 736 100.0 4.02 15.5 13.50 0.0749 0.0530 1.10 - 1.05 472 472 100.0 3.37 13.7 11.16 0.0767 0.0650 1.05 - 1.00 574 574 100.0 3.03 12.0 9.54 0.0846 0.0786 1.00 - 0.95 679 679 100.0 2.63 9.1 7.32 0.1034 0.1086 0.95 - 0.90 867 869 99.8 2.42 6.7 5.42 0.1341 0.1508 0.90 - 0.85 1062 1068 99.4 2.14 6.1 4.53 0.1535 0.1843 0.85 - 0.80 1332 1363 97.7 1.87 4.7 3.32 0.1840 0.2551 0.80 - 0.78 615 653 94.2 1.71 4.4 2.98 0.1968 0.2996 ------------------------------------------------------------------------------ 0.90 - 0.78 3009 3084 97.6 1.93 5.1 3.68 0.1715 0.2334 Inf - 0.78 8810 8887 99.1 3.76 16.0 13.69 0.0483 0.0606 Merged [A], lowest resolution = 22.23 Angstroms, 903 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 I11029.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C30H40N5MoCl2 Formula weight = 637.51 Tentative Z (number of formula units/cell) = 5.0 giving rho = 1.351, non-H atomic volume = 20.6 and following cell contents and analysis: C 150.00 56.52 % H 200.00 6.32 % N 25.00 10.99 % Cl 10.00 11.12 % Mo 5.00 15.05 % F(000) = 1655.0 Mo-K(alpha) radiation Mu (mm-1) = 0.62 ------------------------------------------------------------------------------- File i11029.ins set up as follows: TITL i11029 in P2(1)/c CELL 0.71073 13.3014 22.2277 14.4334 90.000 113.396 90.000 ZERR 5.00 0.0027 0.0044 0.0029 0.000 0.030 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N CL MO UNIT 150 200 25 10 5 TREF HKLF 4 END 33413 Reflections written to new reflection file i11029.hkl ------------------------------------------------------------------------------- L;TF@k &ȆYAG$ntz!:&rbb|n^#0azwN/Filter'B ".DAhGR@nQ7lG,}qr|zw4gXӨ${[cͲ8ɫ;t)ޗkRg8Ag&VDm ٴVO d7d61Ơ9b >rYHFr8Jtf_ q`!c"f4:"fZh3ϑ:ɁTdKCNʹ ÖQ[aWS t' LJX:[S3f+,uEMVW\);0G6QX|J@CJJAHy @jwz\My@yH a|[%h8V!inG Il.)Ht8PB8 0Y-2 T/]+' h>:qQ•ӏ('9>.0X$n!\ToSRqaFr Ua^~B&Y)C44%PrFONV5}eQ, є[~2rօLD/Sgo*P4U9_/wU-+|IfAJxEar2Z Kv e֐>Fy3ϲB6)!o6D4o3g#өRxh:2!IUf#MW6DC+V=3+E`XfC1RN|9狽r$Y *5sL xO%['^KZ/f4.tbTf՗[Lt7R]?Te/~aA~1U1NfcoߌdK# ldc(}e4;ԣ9꺭"jLؠb]2@AǡBV+%P\۽((]y߱#qax̄ZR3SK?Qwk#uy˶ 삚O (\@R8*rJ 2-E, & {1JL܉p; !Oq~ m0u*mn'Qu$ƔlҝLDK5[뽎Q#> I/o">jD,I9X!?@|Z!F$jir5tuY1Q!p$#YTTGy5%g^?}V$E&vwC$m& P`7=.wlxuB[[^Es^3OyZOχ5f| SM 1kQ&dӏ&]`R0}⢩B n8;] UT|l0E!4Bo$7[ed{iN܊ ?ttx/6tu _tm.V2/b&_9ր&;z/]y?1y d`1:<pzΚ~C$4A/Q" TB:K&ֶM`Kk:-!shkukJ9 b1J(LyFg690}6Zmdk oZ/)uL!}AYL1Wp?gW 5C45OvFu>Ktt+?4]F] D -m' B@W{mmA(hnV.ٿwAYo YmCUjXZhѢa'E#w\4>*4U 3z!0#ߥq)^RN$14EtEXT}8sPFn^~> FW@NoR3nF'NnDAFE>oPY~GcONTEND]j=* DXSFBN R> OPHBO?k[?GEmPG<Ce1cI0 (1:EJUiJ1OOLE#U S$R|h(4 E A~J:Nio  ;MoS[d[) ION*}oK(1nJ'EL3&0k]!ARQS_L MJ97z-;9cXXxPax5dBMREBJ*tYPEeXCsdEWyoUK&6+R_aL5kGmroE|]PJTI4I!= A'& \WJU1  J*OOY916p0]+1 p( -1 {*MU^Ldz34XXx 1 dBoLYM5fcQF,ASEfONTyXUhyr& ]:&I*+fF>+/N,YPE*E_\bh5nXWFBN0lPR\21F&ELVETICAtK^PKe1cI5 + C: /Y[Jk:BJ*OBJ8 rly:4 A00] N*ONT*sUBTYPEtAF]34U  U\U]B 5mH*pRODUCERexpfOGDhg,R)*/N/wKA& ]2 *cR[S%I=L-"d78oR_]AD@X_SiQR]kp.(IG*b|uee rJR[UU "dYFEB-"N \~F-:Z5"/N!ECTV *mB "<;.F*b]E\D a8|TG@ybSeB<6TF44kJ_Uce NDSTREAM*B=,*.2^4^E5bULUDcS[-;;*oBUVYN y@USYQ\lWTMAY\C=:c**bUVY^U^R[C_Vvn0kRKpp*]6CE_eA!AOTtYEW7cH! ` VA1~@;dW Ib) Tkʬ FA&#FRp}֘ʤ f8`* dRTe'CD&;)xs R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+2.0997P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8680 _refine_ls_number_parameters 494 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0868 _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_ref 0.1349 _refine_ls_wR_factor_gt 0.1151 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zr Zr 0.054983(14) 0.672167(10) 0.709050(19) 0.01966(10) Uani 1 1 d . . . O1 O 0.03271(11) 0.59561(7) 0.76383(15) 0.0286(5) Uani 1 1 d . . . O2 O 0.10507(10) 0.80059(7) 0.67567(14) 0.0239(5) Uani 1 1 d . . . O3 O 0.00123(10) 0.73113(7) 0.65369(14) 0.0235(5) Uani 1 1 d . . . N1 N 0.10804(14) 0.52741(9) 0.7443(2) 0.0324(7) Uani 1 1 d . . . N2 N 0.13468(14) 0.60789(9) 0.71273(18) 0.0307(6) Uani 1 1 d . . . N3 N 0.19608(13) 0.78105(9) 0.58986(17) 0.0253(6) Uani 1 1 d . . . N4 N 0.13640(12) 0.71652(8) 0.63903(17) 0.0227(6) Uani 1 1 d . . . N5 N -0.08573(13) 0.77296(9) 0.58654(18) 0.0278(6) Uani 1 1 d . . . N6 N -0.02630(13) 0.81667(9) 0.68614(17) 0.0240(6) Uani 1 1 d . . . C1 C 0.04530(17) 0.45272(12) 0.7007(3) 0.0363(9) Uani 1 1 d . . . C2 C 0.01040(19) 0.40999(13) 0.7275(3) 0.0456(10) Uani 1 1 d . . . H2A H -0.0074 0.3884 0.6832 0.055 Uiso 1 1 calc R . . C3 C 0.0020(2) 0.39943(13) 0.8180(3) 0.0482(10) Uani 1 1 d . . . H3A H -0.0207 0.3700 0.8341 0.058 Uiso 1 1 calc R . . C4 C 0.0250(2) 0.42969(15) 0.8859(3) 0.0509(11) Uani 1 1 d . . . H4A H 0.0175 0.4213 0.9472 0.061 Uiso 1 1 calc R . . C5 C 0.06080(19) 0.47464(14) 0.8632(3) 0.0437(10) Uani 1 1 d . . . C6 C 0.07018(16) 0.48366(11) 0.7708(2) 0.0315(8) Uani 1 1 d . . . C7 C 0.0527(2) 0.46583(14) 0.6011(3) 0.0502(11) Uani 1 1 d . . . H7A H 0.0975 0.4704 0.5871 0.075 Uiso 1 1 calc R . . H7B H 0.0299 0.4970 0.5880 0.075 Uiso 1 1 calc R . . H7C H 0.0356 0.4385 0.5641 0.075 Uiso 1 1 calc R . . C8 C 0.0874(3) 0.50951(16) 0.9340(3) 0.0633(13) Uani 1 1 d . . . H8A H 0.1321 0.5156 0.9216 0.095 Uiso 1 1 calc R . . H8B H 0.0828 0.4941 0.9937 0.095 Uiso 1 1 calc R . . H8C H 0.0646 0.5416 0.9326 0.095 Uiso 1 1 calc R . . C9 C 0.08882(17) 0.57714(11) 0.7427(2) 0.0277(7) Uani 1 1 d . . . C10 C 0.17125(17) 0.52754(12) 0.7136(3) 0.0430(10) Uani 1 1 d . . . H10A H 0.1979 0.4990 0.7072 0.052 Uiso 1 1 calc R . . C11 C 0.18662(17) 0.57633(12) 0.6948(3) 0.0399(9) Uani 1 1 d . . . H11A H 0.2263 0.5874 0.6729 0.048 Uiso 1 1 calc R . . C12 C 0.18895(19) 0.85610(14) 0.4929(3) 0.0461(10) Uani 1 1 d . . . C13 C 0.2129(2) 0.90384(15) 0.4676(3) 0.0614(13) Uani 1 1 d . . . H13A H 0.1945 0.9213 0.4182 0.074 Uiso 1 1 calc R . . C14 C 0.2625(2) 0.92538(14) 0.5135(3) 0.0572(12) Uani 1 1 d . . . H14A H 0.2783 0.9571 0.4947 0.069 Uiso 1 1 calc R . . C15 C 0.28981(19) 0.90095(13) 0.5880(3) 0.0456(10) Uani 1 1 d . . . H15A H 0.3233 0.9166 0.6198 0.055 Uiso 1 1 calc R . . C16 C 0.26768(17) 0.85303(12) 0.6159(2) 0.0318(8) Uani 1 1 d . . . C17 C 0.21723(15) 0.83179(10) 0.5669(2) 0.0242(7) Uani 1 1 d . . . C18 C 0.1337(2) 0.83103(19) 0.4432(3) 0.0792(16) Uani 1 1 d . . . H18A H 0.1440 0.7957 0.4308 0.119 Uiso 1 1 calc R . . H18B H 0.1260 0.8487 0.3861 0.119 Uiso 1 1 calc R . . H18C H 0.0958 0.8327 0.4809 0.119 Uiso 1 1 calc R . . C19 C 0.2965(2) 0.82539(15) 0.6956(3) 0.0511(11) Uani 1 1 d . . . H19A H 0.2641 0.8198 0.7417 0.077 Uiso 1 1 calc R . . H19B H 0.3307 0.8456 0.7211 0.077 Uiso 1 1 calc R . . H19C H 0.3131 0.7929 0.6753 0.077 Uiso 1 1 calc R . . C20 C 0.14266(15) 0.76776(10) 0.6384(2) 0.0208(6) Uani 1 1 d . . . C21 C 0.22478(16) 0.73627(11) 0.5596(2) 0.0297(8) Uani 1 1 d . . . H21A H 0.2623 0.7336 0.5251 0.036 Uiso 1 1 calc R . . C22 C 0.18827(15) 0.69741(11) 0.5895(2) 0.0261(7) Uani 1 1 d . . . H22A H 0.1964 0.6628 0.5787 0.031 Uiso 1 1 calc R . . C23 C -0.08431(17) 0.73225(12) 0.4368(2) 0.0333(8) Uani 1 1 d . . . C24 C -0.10085(18) 0.69079(13) 0.3813(2) 0.0384(9) Uani 1 1 d . . . H24A H -0.0873 0.6898 0.3203 0.046 Uiso 1 1 calc R . . C25 C -0.13739(18) 0.65105(12) 0.4165(3) 0.0393(9) Uani 1 1 d . . . H25A H -0.1481 0.6234 0.3788 0.047 Uiso 1 1 calc R . . C26 C -0.15805(17) 0.65169(11) 0.5056(2) 0.0338(8) Uani 1 1 d . . . H26A H -0.1828 0.6246 0.5277 0.041 Uiso 1 1 calc R . . C27 C -0.14256(16) 0.69232(12) 0.5641(2) 0.0307(8) Uani 1 1 d . . . C28 C -0.10480(16) 0.73165(11) 0.5273(2) 0.0292(8) Uani 1 1 d . . . C29 C -0.04425(19) 0.77592(14) 0.4004(3) 0.0449(10) Uani 1 1 d . . . H29A H -0.0116 0.7846 0.4446 0.067 Uiso 1 1 calc R . . H29B H -0.0712 0.8053 0.3898 0.067 Uiso 1 1 calc R . . H29C H -0.0243 0.7658 0.3435 0.067 Uiso 1 1 calc R . . C30 C -0.16655(19) 0.69375(14) 0.6614(2) 0.0411(9) Uani 1 1 d . . . H30A H -0.1316 0.7018 0.7022 0.062 Uiso 1 1 calc R . . H30B H -0.1841 0.6608 0.6775 0.062 Uiso 1 1 calc R . . H30C H -0.1993 0.7195 0.6670 0.062 Uiso 1 1 calc R . . C31 C -0.03437(15) 0.77137(10) 0.6449(2) 0.0234(7) Uani 1 1 d . . . C32 C -0.11057(17) 0.82266(11) 0.5898(2) 0.0329(8) Uani 1 1 d . . . H32A H -0.1455 0.8354 0.5570 0.039 Uiso 1 1 calc R . . C33 C -0.07376(16) 0.84844(11) 0.6501(2) 0.0291(8) Uani 1 1 d . . . H33A H -0.0792 0.8828 0.6656 0.035 Uiso 1 1 calc R . . C34 C 0.11940(18) 0.59443(13) 0.4662(3) 0.0403(9) Uani 1 1 d . . . H34A H 0.1200 0.5650 0.5026 0.048 Uiso 1 1 calc R . . C35 C 0.1605(2) 0.59779(17) 0.3913(3) 0.0578(12) Uani 1 1 d . . . H35A H 0.1883 0.5707 0.3786 0.069 Uiso 1 1 calc R . . C36 C 0.1607(2) 0.6403(2) 0.3359(3) 0.0651(14) Uani 1 1 d . . . H36A H 0.1882 0.6422 0.2854 0.078 Uiso 1 1 calc R . . C37 C 0.1193(2) 0.68048(18) 0.3562(3) 0.0607(13) Uani 1 1 d . . . H37A H 0.1188 0.7096 0.3190 0.073 Uiso 1 1 calc R . . C38 C 0.0789(2) 0.67736(14) 0.4314(3) 0.0435(10) Uani 1 1 d . . . H38A H 0.0519 0.7049 0.4448 0.052 Uiso 1 1 calc R . . C39 C 0.07727(17) 0.63404(12) 0.4879(2) 0.0322(8) Uani 1 1 d . . . C40 C 0.03371(16) 0.63121(11) 0.5687(2) 0.0276(7) Uani 1 1 d . . . H40A H 0.0282 0.5950 0.5825 0.033 Uiso 1 1 calc R . . H40B H -0.0078 0.6437 0.5481 0.033 Uiso 1 1 calc R . . C41 C 0.3999(2) 0.5118(2) 1.2617(4) 0.0434(12) Uani 0.861(2) 1 d PD A 1 H41A H 0.4399 0.5216 1.2321 0.052 Uiso 0.861(2) 1 calc PR A 1 H41B H 0.4024 0.4754 1.2764 0.052 Uiso 0.861(2) 1 calc PR A 1 Cl1 Cl 0.39054(8) 0.54687(5) 1.36301(9) 0.0657(4) Uani 0.861(2) 1 d PD A 1 Cl2 Cl 0.33658(9) 0.52195(6) 1.18603(10) 0.0748(5) Uani 0.861(2) 1 d PD A 1 C41' C 0.4024(12) 0.519(2) 1.2909(15) 0.0434(12) Uani 0.139(2) 1 d PD A 2 H41C H 0.4349 0.5453 1.2886 0.052 Uiso 0.139(2) 1 calc PR A 2 H41D H 0.4215 0.4882 1.3183 0.052 Uiso 0.139(2) 1 calc PR A 2 Cl1' Cl 0.3382(5) 0.5392(3) 1.3585(5) 0.0657(4) Uani 0.139(2) 1 d PD A 2 Cl2' Cl 0.3768(6) 0.5045(4) 1.1799(7) 0.0748(5) Uani 0.139(2) 1 d PD A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zr 0.01970(17) 0.01428(14) 0.02499(18) -0.00070(11) -0.00082(13) -0.00082(12) O1 0.0308(13) 0.0198(10) 0.0353(13) -0.0007(9) 0.0028(11) 0.0032(10) O2 0.0245(12) 0.0180(9) 0.0291(12) 0.0000(8) 0.0056(10) 0.0012(9) O3 0.0271(12) 0.0173(9) 0.0261(12) 0.0016(8) -0.0038(9) 0.0021(9) N1 0.0295(17) 0.0182(12) 0.0496(18) -0.0031(12) -0.0031(14) -0.0010(12) N2 0.0302(16) 0.0209(12) 0.0410(17) -0.0012(11) -0.0018(13) -0.0002(12) N3 0.0263(16) 0.0193(12) 0.0304(15) -0.0005(10) 0.0064(12) -0.0026(11) N4 0.0212(14) 0.0199(12) 0.0269(14) -0.0018(10) 0.0008(11) -0.0027(11) N5 0.0275(16) 0.0196(12) 0.0362(16) -0.0003(11) -0.0088(13) 0.0020(12) N6 0.0231(15) 0.0188(12) 0.0301(15) 0.0020(10) -0.0027(12) 0.0002(11) C1 0.035(2) 0.0200(15) 0.053(2) 0.0006(14) -0.0070(18) 0.0025(14) C2 0.040(2) 0.0252(17) 0.072(3) 0.0057(17) -0.008(2) -0.0023(17) C3 0.042(2) 0.0277(18) 0.075(3) 0.0145(19) 0.006(2) 0.0051(17) C4 0.051(3) 0.049(2) 0.053(3) 0.017(2) 0.015(2) 0.018(2) C5 0.043(2) 0.0385(19) 0.049(2) 0.0058(17) -0.0008(19) 0.0159(18) C6 0.0278(19) 0.0195(14) 0.047(2) 0.0042(14) -0.0037(16) -0.0001(14) C7 0.067(3) 0.0325(19) 0.051(2) -0.0015(17) -0.009(2) -0.0004(19) C8 0.087(4) 0.064(3) 0.039(2) -0.004(2) -0.004(2) 0.030(3) C9 0.031(2) 0.0191(14) 0.0328(18) 0.0007(13) -0.0077(16) 0.0002(14) C10 0.0221(19) 0.0240(16) 0.083(3) -0.0053(17) -0.0037(19) 0.0047(15) C11 0.0224(19) 0.0275(17) 0.070(3) 0.0002(16) -0.0002(18) -0.0008(15) C12 0.043(2) 0.043(2) 0.052(2) 0.0162(18) 0.001(2) 0.0029(18) C13 0.062(3) 0.043(2) 0.079(3) 0.032(2) 0.011(3) 0.014(2) C14 0.065(3) 0.0267(18) 0.080(3) 0.011(2) 0.028(3) 0.001(2) C15 0.037(2) 0.0350(19) 0.065(3) -0.0218(18) 0.020(2) -0.0159(18) C16 0.030(2) 0.0309(17) 0.0348(19) -0.0085(14) 0.0113(16) -0.0025(15) C17 0.0191(17) 0.0205(14) 0.0331(18) 0.0016(12) 0.0088(14) 0.0020(13) C18 0.064(4) 0.101(4) 0.072(3) 0.034(3) -0.039(3) -0.008(3) C19 0.049(3) 0.059(2) 0.046(2) -0.0072(19) -0.013(2) -0.009(2) C20 0.0205(17) 0.0203(14) 0.0217(16) -0.0013(11) -0.0013(13) -0.0015(13) C21 0.0228(18) 0.0245(15) 0.042(2) -0.0037(13) 0.0108(15) 0.0048(14) C22 0.0249(18) 0.0196(14) 0.0339(18) -0.0035(12) 0.0041(15) 0.0023(13) C23 0.034(2) 0.0302(17) 0.035(2) 0.0055(14) -0.0107(16) -0.0001(15) C24 0.044(2) 0.0392(18) 0.032(2) -0.0009(15) -0.0076(17) -0.0044(18) C25 0.042(2) 0.0272(17) 0.049(2) -0.0056(15) -0.0201(19) -0.0030(16) C26 0.032(2) 0.0231(15) 0.046(2) 0.0044(14) -0.0122(17) -0.0026(15) C27 0.0277(19) 0.0265(15) 0.038(2) 0.0010(14) -0.0116(16) -0.0005(14) C28 0.0274(19) 0.0233(15) 0.037(2) -0.0010(13) -0.0138(16) -0.0016(14) C29 0.054(3) 0.0387(19) 0.041(2) 0.0094(16) -0.0071(19) -0.0106(18) C30 0.036(2) 0.042(2) 0.046(2) 0.0048(16) -0.0026(19) -0.0051(18) C31 0.0258(18) 0.0185(14) 0.0259(17) 0.0025(12) -0.0035(14) -0.0004(13) C32 0.029(2) 0.0245(16) 0.046(2) 0.0049(14) -0.0101(16) 0.0085(15) C33 0.0279(19) 0.0194(14) 0.040(2) 0.0025(13) -0.0054(15) 0.0041(14) C34 0.040(2) 0.0378(19) 0.043(2) -0.0123(16) 0.0003(18) -0.0077(17) C35 0.049(3) 0.070(3) 0.054(3) -0.034(2) 0.015(2) -0.013(2) C36 0.063(3) 0.092(4) 0.041(3) -0.020(2) 0.017(2) -0.042(3) C37 0.075(3) 0.073(3) 0.034(2) 0.007(2) -0.008(2) -0.043(3) C38 0.052(3) 0.041(2) 0.037(2) 0.0028(16) -0.0131(19) -0.0160(19) C39 0.036(2) 0.0304(16) 0.0303(18) -0.0059(14) -0.0060(16) -0.0093(15) C40 0.0285(19) 0.0220(15) 0.0322(18) -0.0040(13) -0.0036(15) -0.0021(14) C41 0.046(3) 0.030(3) 0.054(4) -0.005(3) -0.005(2) 0.001(2) Cl1 0.0867(12) 0.0620(8) 0.0485(7) -0.0146(6) -0.0033(8) -0.0139(8) Cl2 0.0764(12) 0.0728(9) 0.0753(9) -0.0138(7) -0.0329(9) -0.0070(9) C41' 0.046(3) 0.030(3) 0.054(4) -0.005(3) -0.005(2) 0.001(2) Cl1' 0.0867(12) 0.0620(8) 0.0485(7) -0.0146(6) -0.0033(8) -0.0139(8) Cl2' 0.0764(12) 0.0728(9) 0.0753(9) -0.0138(7) -0.0329(9) -0.0070(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account indiv ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XL - CRYSTAL STRUCTURE REFINEMENT - SHELXTL Version 2008/1 + + Copyright(c) 2008 Bruker Analytical X-ray Solutions All Rights Reserved + + i1115 started at 11:29:54 on 07-Apr-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL i1115 in Pnna CELL 0.71073 20.7940 26.0190 14.5119 90.000 90.000 90.000 ZERR 4.00 0.0007 0.0007 0.0005 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, -Y, Z SYMM 0.5-X, 0.5+Y, 0.5-Z SYMM X, 0.5-Y, 0.5-Z SFAC C H N O ZR CL UNIT 328 336 48 24 8 16 V = 7851.51 F(000) = 3424.0 Mu = 0.46 mm-1 Cell Wt = 6631.41 Rho = 1.402 TEMP 23.000 SIZE 0.16 0.20 0.24 L.S. 20 BOND FMAP 2 PLAN 20 OMIT 0 1 1 OMIT 2 1 0 OMIT 0 2 0 OMIT 2 0 0 OMIT 1 0 1 OMIT 1 1 1 ACTA 50 CONF WPDB EADP C41 C41' EADP CL1 Cl1' EADP CL2 Cl2' SADI C41 Cl1 C41 Cl2 C41' Cl1' C41' Cl2' SADI Cl1 Cl2 Cl1' Cl2' WGHT 0.0674 2.0997 FVAR 0.06020 0.86210 ZR 5 0.054983 0.672167 0.709060 11.00000 0.01989 0.01443 = 0.02535 -0.00070 -0.00082 -0.00082 O1 4 0.032695 0.595595 0.763880 11.00000 0.03111 0.02032 = 0.03533 -0.00116 0.00246 0.00304 O2 4 0.105079 0.800565 0.675713 11.00000 0.02511 0.01779 = 0.02948 0.00031 0.00579 0.00108 O3 4 0.001242 0.731147 0.653649 11.00000 0.02740 0.01732 = 0.02659 0.00186 -0.00423 0.00230 N1 3 0.108049 0.527346 0.744293 11.00000 0.03021 0.01809 = 0.05059 -0.00320 -0.00318 -0.00070 N2 3 0.134673 0.607906 0.712739 11.00000 0.03083 0.02104 = 0.04129 -0.00094 -0.00188 0.00000 N3 3 0.196077 0.781013 0.589877 11.00000 0.02704 0.01934 = 0.03056 -0.00067 0.00617 -0.00257 N4 3 0.136432 0.716526 0.639038 11.00000 0.02164 0.02077 = 0.02717 -0.00177 0.00066 -0.00311 N5 3 -0.085702 0.772971 0.586563 11.00000 0.02740 0.01966 = 0.03729 -0.00045 -0.00889 0.00210 N6 3 -0.026295 0.816640 0.686224 11.00000 0.02392 0.01878 = 0.03025 0.00212 -0.00269 0.00008 C1 1 0.045349 0.452760 0.700690 11.00000 0.03536 0.01994 = 0.05486 0.00044 -0.00738 0.00241 C2 1 0.010425 0.409996 0.727448 11.00000 0.03929 0.02558 = 0.07093 0.00506 -0.00813 -0.00179 AFIX 43 H2A 2 -0.007302 0.388460 0.683055 11.00000 -1.20000 AFIX 0 C3 1 0.001956 0.399377 0.818120 11.00000 0.04228 0.02740 = 0.07634 0.01426 0.00551 0.00542 AFIX 43 H3A 2 -0.020716 0.369904 0.834220 11.00000 -1.20000 AFIX 0 C4 1 0.024915 0.429613 0.885924 11.00000 0.05140 0.04906 = 0.05267 0.01668 0.01497 0.01723 AFIX 43 H4A 2 0.017421 0.421197 0.947275 11.00000 -1.20000 AFIX 0 C5 1 0.060818 0.474652 0.863148 11.00000 0.04286 0.03915 = 0.05084 0.00529 -0.00105 0.01597 C6 1 0.070162 0.483655 0.770828 11.00000 0.02824 0.01912 = 0.04673 0.00395 -0.00384 -0.00019 C7 1 0.052767 0.465775 0.601189 11.00000 0.06691 0.03240 = 0.05179 -0.00111 -0.00776 -0.00071 AFIX 137 H7A 2 0.097513 0.470460 0.587237 11.00000 -1.50000 H7B 2 0.029781 0.496915 0.587994 11.00000 -1.50000 H7C 2 0.035782 0.438330 0.564277 11.00000 -1.50000 AFIX 0 C8 1 0.087424 0.509515 0.934065 11.00000 0.08714 0.06410 = 0.03891 -0.00411 -0.00365 0.02941 AFIX 137 H8A 2 0.132025 0.515877 0.921350 11.00000 -1.50000 H8B 2 0.083266 0.493873 0.993682 11.00000 -1.50000 H8C 2 0.064248 0.541422 0.933190 11.00000 -1.50000 AFIX 0 C9 1 0.088845 0.577126 0.742790 11.00000 0.03130 0.01911 = 0.03378 0.00072 -0.00758 0.00063 C10 1 0.171313 0.527554 0.713548 11.00000 0.02199 0.02411 = 0.08210 -0.00545 -0.00410 0.00463 AFIX 43 H10A 2 0.197995 0.499086 0.707218 11.00000 -1.20000 AFIX 0 C11 1 0.186659 0.576315 0.694769 11.00000 0.02251 0.02808 = 0.07012 0.00028 0.00016 -0.00119 AFIX 43 H11A 2 0.226362 0.587353 0.672888 11.00000 -1.20000 AFIX 0 C12 1 0.189003 0.856136 0.492964 11.00000 0.04356 0.04476 = 0.05205 0.01666 0.00173 0.00303 C13 1 0.212901 0.903820 0.467606 11.00000 0.06241 0.04234 = 0.08005 0.03155 0.01053 0.01437 AFIX 43 H13A 2 0.194459 0.921222 0.418259 11.00000 -1.20000 AFIX 0 C14 1 0.262477 0.925358 0.513394 11.00000 0.06556 0.02672 = 0.07823 0.01129 0.02738 0.00147 AFIX 43 H14A 2 0.278393 0.957042 0.494427 11.00000 -1.20000 AFIX 0 C15 1 0.289822 0.900920 0.588011 11.00000 0.03785 0.03608 = 0.06525 -0.02302 0.02143 -0.01689 AFIX 43 H15A 2 0.323283 0.916618 0.619885 11.00000 -1.20000 AFIX 0 C16 1 0.267767 0.853091 0.615854 11.00000 0.03030 0.03106 = 0.03523 -0.00828 0.01120 -0.00252 C17 1 0.217217 0.831821 0.566868 11.00000 0.01921 0.02085 = 0.03374 0.00160 0.00835 0.00211 C18 1 0.133693 0.831143 0.443442 11.00000 0.06439 0.10532 = 0.07053 0.03458 -0.03847 -0.00824 AFIX 137 H18A 2 0.144158 0.795953 0.430388 11.00000 -1.50000 H18B 2 0.125619 0.849045 0.386766 11.00000 -1.50000 H18C 2 0.095999 0.832480 0.481563 11.00000 -1.50000 AFIX 0 C19 1 0.296373 0.825350 0.695610 11.00000 0.04899 0.06092 = 0.04544 -0.00743 -0.01331 -0.00875 AFIX 137 H19A 2 0.263806 0.819368 0.741256 11.00000 -1.50000 H19B 2 0.330224 0.845736 0.721829 11.00000 -1.50000 H19C 2 0.313543 0.793048 0.675198 11.00000 -1.50000 AFIX 0 C20 1 0.142675 0.767735 0.638308 11.00000 0.02087 0.02017 = 0.02234 -0.00154 -0.00116 -0.00163 C21 1 0.224796 0.736284 0.559720 11.00000 0.02279 0.02473 = 0.04238 -0.00352 0.01101 0.00512 AFIX 43 H21A 2 0.262350 0.733702 0.525226 11.00000 -1.20000 AFIX 0 C22 1 0.188372 0.697365 0.589513 11.00000 0.02540 0.01982 = 0.03414 -0.00369 0.00436 0.00239 AFIX 43 H22A 2 0.196536 0.662739 0.578747 11.00000 -1.20000 AFIX 0 C23 1 -0.084346 0.732244 0.436779 11.00000 0.03432 0.03053 = 0.03549 0.00541 -0.01084 0.00029 C24 1 -0.100886 0.690752 0.381269 11.00000 0.04395 0.03965 = 0.03179 -0.00069 -0.00693 -0.00451 AFIX 43 H24A 2 -0.087273 0.689752 0.320251 11.00000 -1.20000 AFIX 0 C25 1 -0.137409 0.651064 0.416353 11.00000 0.04121 0.02761 = 0.05011 -0.00554 -0.02037 -0.00372 AFIX 43 H25A 2 -0.148143 0.623475 0.378623 11.00000 -1.20000 AFIX 0 C26 1 -0.158010 0.651688 0.505559 11.00000 0.03242 0.02335 = 0.04675 0.00446 -0.01193 -0.00331 AFIX 43 H26A 2 -0.182736 0.624581 0.527687 11.00000 -1.20000 AFIX 0 C27 1 -0.142567 0.692343 0.564088 11.00000 0.02817 0.02621 = 0.03804 0.00025 -0.01093 -0.00067 C28 1 -0.104757 0.731650 0.527222 11.00000 0.02819 0.02360 = 0.03690 -0.00138 -0.01392 -0.00181 C29 1 -0.044198 0.775880 0.400517 11.00000 0.05496 0.03964 = 0.04174 0.01009 -0.00771 -0.01082 AFIX 137 H29A 2 -0.011715 0.784554 0.444877 11.00000 -1.50000 H29B 2 -0.071153 0.805222 0.389714 11.00000 -1.50000 H29C 2 -0.024106 0.765710 0.343817 11.00000 -1.50000 AFIX 0 C30 1 -0.166476 0.693609 0.661353 11.00000 0.03802 0.04169 = 0.04604 0.00590 -0.00356 -0.00481 AFIX 137 H30A 2 -0.131501 0.701653 0.702053 11.00000 -1.50000 H30B 2 -0.183952 0.660636 0.677297 11.00000 -1.50000 H30C 2 -0.199310 0.719349 0.667089 11.00000 -1.50000 AFIX 0 C31 1 -0.034353 0.771355 0.644895 11.00000 0.02630 0.01859 = 0.02602 0.00197 -0.00390 -0.00070 C32 1 -0.110599 0.822618 0.589874 11.00000 0.02871 0.02513 = 0.04544 0.00457 -0.00960 0.00852 AFIX 43 H32A 2 -0.145623 0.835269 0.557104 11.00000 -1.20000 AFIX 0 C33 1 -0.073773 0.848481 0.649960 11.00000 0.02864 0.01969 = 0.04031 0.00247 -0.00566 0.00394 AFIX 43 H33A 2 -0.079208 0.882916 0.665272 11.00000 -1.20000 AFIX 0 C34 1 0.119330 0.594448 0.466112 11.00000 0.04040 0.03763 = 0.04378 -0.01096 -0.00020 -0.00806 AFIX 43 H34A 2 0.119952 0.565066 0.502594 11.00000 -1.20000 AFIX 0 C35 1 0.160387 0.597790 0.391262 11.00000 0.05035 0.06973 = 0.05501 -0.03476 0.01459 -0.01242 AFIX 43 H35A 2 0.188141 0.570692 0.378412 11.00000 -1.20000 AFIX 0 C36 1 0.160756 0.640437 0.335792 11.00000 0.06261 0.09078 = 0.04210 -0.01965 0.01721 -0.04160 AFIX 43 H36A 2 0.188307 0.642435 0.285436 11.00000 -1.20000 AFIX 0 C37 1 0.119190 0.680568 0.356297 11.00000 0.07494 0.07295 = 0.03475 0.00641 -0.00895 -0.04220 AFIX 43 H37A 2 0.118542 0.709717 0.319221 11.00000 -1.20000 AFIX 0 C38 1 0.078779 0.677341 0.431614 11.00000 0.05291 0.04160 = 0.03758 0.00287 -0.01328 -0.01614 AFIX 43 H38A 2 0.051844 0.704861 0.445129 11.00000 -1.20000 AFIX 0 C39 1 0.077277 0.634026 0.487818 11.00000 0.03579 0.03007 = 0.03105 -0.00581 -0.00647 -0.00892 C40 1 0.033705 0.631258 0.568644 11.00000 0.02938 0.02258 = 0.03246 -0.00418 -0.00390 -0.00232 AFIX 23 H40A 2 0.028147 0.595058 0.582493 11.00000 -1.20000 H40B 2 -0.007816 0.643782 0.548051 11.00000 -1.20000 AFIX 0 PART 1 C41 1 0.399842 0.511802 1.261802 21.00000 0.04609 0.02963 = 0.05425 -0.00631 -0.00516 0.00053 AFIX 23 H41A 2 0.439836 0.521625 1.232247 21.00000 -1.20000 H41B 2 0.402370 0.475502 1.276592 21.00000 -1.20000 AFIX 0 CL1 6 0.390591 0.546872 1.363014 21.00000 0.08724 0.06195 = 0.04893 -0.01462 -0.00349 -0.01377 CL2 6 0.336552 0.521978 1.186039 21.00000 0.07644 0.07315 = 0.07564 -0.01369 -0.03276 -0.00720 PART 2 C41' 1 0.402206 0.519360 1.290733 -21.00000 0.04609 0.02963 = 0.05425 -0.00631 -0.00516 0.00053 AFIX 23 H41C 2 0.434255 0.546410 1.288123 -21.00000 -1.20000 H41D 2 0.422006 0.489265 1.318146 -21.00000 -1.20000 AFIX 0 CL1' 6 0.338012 0.539253 1.358675 -21.00000 0.08724 0.06195 = 0.04893 -0.01462 -0.00349 -0.01377 CL2' 6 0.376541 0.504757 1.179884 -21.00000 0.07644 0.07315 = 0.07564 -0.01369 -0.03276 -0.00720 PART 0 HKLF 4 Covalent radii and connectivity table for i1115 in Pnna C 0.770 H 0.320 N 0.700 O 0.660 ZR 1.590 CL 0.990 Zr - O3 O2_$1 O1 N4 N6_$1 C40 N2 C9 O1 - C9 Zr O2 - C20 Zr_$1 O3 - C31 Zr N1 - C9 C10 C6 N2 - C9 C11 Zr N3 - C20 C21 C17 N4 - C20 C22 Zr N5 - C31 C32 C28 N6 - C31 C33 Zr_$1 C1 - C2 C6 C7 C2 - C3 C1 C3 - C4 C2 C4 - C3 C5 C5 - C6 C4 C8 C6 - C5 C1 N1 C7 - C1 C8 - C5 C9 - O1 N2 N1 Zr C10 - C11 N1 C11 - C10 N2 C12 - C17 C13 C18 C13 - C14 C12 C14 - C13 C15 C15 - C14 C16 C16 - C17 C15 C19 C17 - C12 C16 N3 C18 - C12 C19 - C16 C20 - O2 N4 N3 C21 - C22 N3 C22 - C21 N4 C23 - C28 C24 C29 C24 - C25 C23 C25 - C26 C24 C26 - C25 C27 C27 - C26 C28 C30 C28 - C23 C27 N5 C29 - C23 C30 - C27 C31 - O3 N6 N5 C32 - C33 N5 C33 - C32 N6 C34 - C35 C39 C35 - C36 C34 C36 - C35 C37 C37 - C38 C36 C38 - C37 C39 C39 - C34 C38 C40 C40 - C39 Zr C41_a - Cl2_a Cl1_a Cl1_a - C41_a Cl2_a - C41_a C41'_b - Cl2'_b Cl1'_b Cl1'_b - C41'_b Cl2'_b - C41'_b Operators for generating equivalent atoms: $1 x, -y+3/2, -z+3/2 h k l Fo^2 Sigma Why rejected 0 15 0 3.60 0.59 observed but should be systematically absent 0 15 0 2.73 0.58 observed but should be systematically absent 0 15 0 3.36 0.62 observed but should be systematically absent 0 17 0 3.68 0.66 observed but should be systematically absent 78976 Reflections read, of which 4260 rejected -26 =< h =< 26, -33 =< k =< 28, -18 =< l =< 18, Max. 2-theta = 54.20 4 Systematic absence violations 0 Inconsistent equivalents 8680 Unique reflections, of which 0 suppressed R(int) = 0.0900 R(sigma) = 0.0601 Friedel opposites merged Maximum memory for data reduction = 5877 / 86183 Default effective X-H distances for T = 23.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 0.98 0.97 0.96 0.93 0.86 0.89 1.10 0.82 0.93 0.86 0.93 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 511 Memory required = 7289 / 653160 wR2 = 0.1352 before cycle 1 for 8680 data and 494 / 494 parameters Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 7. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.007 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.034; Restrained GooF = 1.033 for 7 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0674 * P )^2 + 2.10 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.06032 0.00009 1.257 OSF 2 0.86135 0.00197 -0.382 FVAR 2 Mean shift/esd = 0.181 Maximum = -1.555 for U33 Zr Max. shift = 0.012 A for C41'_b Max. dU =-0.001 for C18 Least-squares cycle 2 Maximum vector length = 511 Memory required = 7289 / 653160 wR2 = 0.1350 before cycle 2 for 8680 data and 494 / 494 parameters Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 7. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.008 0.000 0.000 0.000 - C11 41.41 ( 0.24) O3 - Zr - N4 - C20 -70.08 ( 0.24) O2_$1 - Zr - N4 - C20 -158.25 ( 0.21) O1 - Zr - N4 - C20 -14.40 ( 0.32) N6_$1 - Zr - N4 - C20 125.59 ( 0.25) C40 - Zr - N4 - C20 -154.19 ( 0.25) N2 - Zr - N4 - C20 -158.24 ( 0.23) C9 - Zr - N4 - C20 -138.46 ( 0.25) O3 - Zr - N4 - C22 110.05 ( 0.25) O2_$1 - Zr - N4 - C22 21.88 ( 0.31) O1 - Zr - N4 - C22 165.73 ( 0.22) N6_$1 - Zr - N4 - C22 -54.28 ( 0.26) C40 - Zr - N4 - C22 25.94 ( 0.25) N2 - Zr - N4 - C22 21.89 ( 0.27) C9 - Zr - N4 - C22 -0.50 ( 0.54) C6 - C1 - C2 - C3 -177.65 ( 0.36) C7 - C1 - C2 - C3 1.71 ( 0.62) C1 - C2 - C3 - C4 -1.01 ( 0.62) C2 - C3 - C4 - C5 -0.84 ( 0.54) C3 - C4 - C5 - C6 -179.98 ( 0.38) C3 - C4 - C5 - C8 2.07 ( 0.52) C4 - C5 - C6 - C1 -178.77 ( 0.35) C8 - C5 - C6 - C1 -177.68 ( 0.30) C4 - C5 - C6 - N1 1.47 ( 0.51) C8 - C5 - C6 - N1 -1.43 ( 0.52) C2 - C1 - C6 - C5 175.67 ( 0.35) C7 - C1 - C6 - C5 178.33 ( 0.31) C2 - C1 - C6 - N1 -4.58 ( 0.50) C7 - C1 - C6 - N1 -78.01 ( 0.44) C9 - N1 - C6 - C5 103.29 ( 0.42) C10 - N1 - C6 - C5 102.22 ( 0.40) C9 - N1 - C6 - C1 -76.48 ( 0.46) C10 - N1 - C6 - C1 8.26 ( 0.31) Zr - O1 - C9 - N2 -169.35 ( 0.31) Zr - O1 - C9 - N1 -178.57 ( 0.30) C11 - N2 - C9 - O1 -7.69 ( 0.29) Zr - N2 - C9 - O1 -0.60 ( 0.37) C11 - N2 - C9 - N1 170.27 ( 0.25) Zr - N2 - C9 - N1 -170.87 ( 0.26) C11 - N2 - C9 - Zr 178.37 ( 0.33) C10 - N1 - C9 - O1 -0.55 ( 0.55) C6 - N1 - C9 - O1 0.60 ( 0.39) C10 - N1 - C9 - N2 -178.33 ( 0.30) C6 - N1 - C9 - N2 62.78 ( 1.52) C10 - N1 - C9 - Zr -116.15 ( 1.40) C6 - N1 - C9 - Zr -59.13 ( 0.33) O3 - Zr - C9 - O1 100.58 ( 0.18) O2_$1 - Zr - C9 - O1 -179.98 ( 0.16) N4 - Zr - C9 - O1 22.29 ( 0.19) N6_$1 - Zr - C9 - O1 -95.99 ( 0.19) C40 - Zr - C9 - O1 172.05 ( 0.30) N2 - Zr - C9 - O1 128.82 ( 0.24) O3 - Zr - C9 - N2 -71.48 ( 0.19) O2_$1 - Zr - C9 - N2 -172.05 ( 0.30) O1 - Zr - C9 - N2 7.97 ( 0.21) N4 - Zr - C9 - N2 -149.77 ( 0.18) N6_$1 - Zr - C9 - N2 91.96 ( 0.20) C40 - Zr - C9 - N2 62.68 ( 1.56) O3 - Zr - C9 - N1 -137.62 ( 1.46) O2_$1 - Zr - C9 - N1 121.80 ( 1.52) O1 - Zr - C9 - N1 -58.17 ( 1.47) N4 - Zr - C9 - N1 144.09 ( 1.45) N6_$1 - Zr - C9 - N1 25.82 ( 1.45) C40 - Zr - C9 - N1 -66.14 ( 1.43) N2 - Zr - C9 - N1 -0.34 ( 0.41) C9 - N1 - C10 - C11 178.58 ( 0.32) C6 - N1 - C10 - C11 -0.01 ( 0.43) N1 - C10 - C11 - N2 0.37 ( 0.40) C9 - N2 - C11 - C10 -140.56 ( 0.78) Zr - N2 - C11 - C10 0.49 ( 0.63) C17 - C12 - C13 - C14 179.95 ( 0.44) C18 - C12 - C13 - C14 -1.24 ( 0.68) C12 - C13 - C14 - C15 1.41 ( 0.60) C13 - C14 - C15 - C16 -0.82 ( 0.50) C14 - C15 - C16 - C17 179.54 ( 0.36) C14 - C15 - C16 - C19 0.08 ( 0.55) C13 - C12 - C17 - C16 -179.39 ( 0.37) C18 - C12 - C17 - C16 -175.73 ( 0.33) C13 - C12 - C17 - N3 4.80 ( 0.54) C18 - C12 - C17 - N3 0.09 ( 0.49) C15 - C16 - C17 - C12 179.73 ( 0.34) C19 - C16 - C17 - C12 175.87 ( 0.28) C15 - C16 - C17 - N3 -4.48 ( 0.46) C19 - C16 - C17 - N3 -80.51 ( 0.41) C20 - N3 - C17 - C12 94.25 ( 0.40) C21 - N3 - C17 - C12 103.52 ( 0.37) C20 - N3 - C17 - C16 -81.73 ( 0.39) C21 - N3 - C17 - C16 52.51 ( 0.56) Zr_$1 - O2 - C20 - N4 -128.37 ( 0.33) Zr_$1 - O2 - C20 - N3 179.66 ( 0.28) C22 - N4 - C20 - O2 -0.23 ( 0.44) Zr - N4 - C20 - O2 0.45 ( 0.33) C22 - N4 - C20 - N3 -179.44 ( 0.18) Zr - N4 - C20 - N3 -179.85 ( 0.28) C21 - N3 - C20 - O2 -4.36 ( 0.48) C17 - N3 - C20 - O2 -0.60 ( 0.34) C21 - N3 - C20 - N4 174.89 ( 0.28) C17 - N3 - C20 - N4 0.50 ( 0.35) C20 - N3 - C21 - C22 -175.12 ( 0.29) C17 - N3 - C21 - C22 -0.23 ( 0.37) N3 - C21 - C22 - N4 -0.13 ( 0.35) C20 - N4 - C22 - C21 179.76 ( 0.21) Zr - N4 - C22 - C21 0.93 ( 0.52) C28 - C23 - C24 - C25 179.67 ( 0.34) C29 - C23 - C24 - C25 0.20 ( 0.55) C23 - C24 - C25 - C26 -0.42 ( 0.54) C24 - C25 - C26 - C27 -0.48 ( 0.49) C25 - C26 - C27 - C28 178.48 ( 0.33) C25 - C26 - C27 - C30 -1.92 ( 0.51) C24 - C23 - C28 - C27 179.34 ( 0.32) C29 - C23 - C28 - C27 177.22 ( 0.30) C24 - C23 - C28 - N5 -1.53 ( 0.48) C29 - C23 - C28 - N5 1.69 ( 0.49) C26 - C27 - C28 - C23 -177.26 ( 0.32) C30 - C27 - C28 - C23 -177.44 ( 0.28) C26 - C27 - C28 - N5 3.60 ( 0.47) C30 - C27 - C28 - N5 -96.26 ( 0.38) C31 - N5 - C28 - C23 76.95 ( 0.44) C32 - N5 - C28 - C23 82.92 ( 0.41) C31 - N5 - C28 - C27 -103.88 ( 0.38) C32 - N5 - C28 - C27 47.63 ( 0.85) Zr - O3 - C31 - N6 -135.08 ( 0.55) Zr - O3 - C31 - N5 175.94 ( 0.30) C33 - N6 - C31 - O3 -3.32 ( 0.43) Zr_$1 - N6 - C31 - O3 -1.62 ( 0.35) C33 - N6 - C31 - N5 179.12 ( 0.19) Zr_$1 - N6 - C31 - N5 -176.30 ( 0.28) C32 - N5 - C31 - O3 -1.92 ( 0.48) C28 - N5 - C31 - O3 1.39 ( 0.36) C32 - N5 - C31 - N6 175.77 ( 0.29) C28 - N5 - C31 - N6 -0.54 ( 0.37) C31 - N5 - C32 - C33 -174.68 ( 0.32) C28 - N5 - C32 - C33 -0.45 ( 0.39) N5 - C32 - C33 - N6 1.27 ( 0.37) C31 - N6 - C33 - C32 -179.61 ( 0.23) Zr_$1 - N6 - C33 - C32 -0.29 ( 0.59) C39 - C34 - C35 - C36 0.50 ( 0.63) C34 - C35 - C36 - C37 0.23 ( 0.62) C35 - C36 - C37 - C38 -1.19 ( 0.58) C36 - C37 - C38 - C39 -0.62 ( 0.51) C35 - C34 - C39 - C38 -179.10 ( 0.33) C35 - C34 - C39 - C40 1.36 ( 0.52) C37 - C38 - C39 - C34 179.85 ( 0.33) C37 - C38 - C39 - C40 100.24 ( 0.32) C34 - C39 - C40 - Zr -78.18 ( 0.38) C38 - C39 - C40 - Zr 92.95 ( 0.26) O3 - Zr - C40 - C39 -41.63 ( 0.43) O2_$1 - Zr - C40 - C39 -130.38 ( 0.27) O1 - Zr - C40 - C39 11.37 ( 0.26) N4 - Zr - C40 - C39 163.58 ( 0.23) N6_$1 - Zr - C40 - C39 -69.90 ( 0.26) N2 - Zr - C40 - C39 -100.56 ( 0.27) C9 - Zr - C40 - C39 FMAP and GRID set by program FMAP 2 1 25 GRID -1.136 24 -2 1.136 1 2 R1 = 0.0863 for 8680 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.81 at 0.0558 0.5187 0.7952 [ 1.02 A from C6 ] Deepest hole -0.71 at 0.1684 0.4586 0.3627 [ 0.16 A from CL1' ] Mean = 0.00, Rms deviation from mean = 0.08 e/A^3, Highest memory used = 7133 / 57427 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.0558 0.5187 0.7952 1.00000 0.05 0.81 1.02 C6 1.33 N1 1.52 C5 1.83 C9 Q2 1 0.0551 0.8285 0.6240 1.00000 0.05 0.79 1.47 O2 1.94 N6 2.24 H18C 2.40 C31 Q3 1 0.3095 0.5037 1.2200 1.00000 0.05 0.63 0.89 CL2 1.52 CL2' 1.99 C41 2.22 C41' Q4 1 -0.1630 0.6726 0.7009 1.00000 0.05 0.59 0.63 H30B 0.80 C30 1.00 H30A 1.52 H30C Q5 1 0.3322 0.5302 1.1636 1.00000 0.05 0.57 0.40 CL2 1.17 CL2' 2.06 C41 2.37 C41' Q6 1 0.2939 0.5238 1.4786 1.00000 0.05 0.39 2.01 CL1' 2.67 H26A 2.69 CL1 2.76 H7A Q7 1 0.3095 0.5184 1.3590 1.00000 0.05 0.37 0.81 CL1' 1.84 CL1 2.17 C41' 2.34 H35A Q8 1 0.1027 0.7095 0.6641 1.00000 0.05 0.37 0.81 N4 1.53 ZR 1.77 C20 2.11 C22 Q9 1 0.1041 0.8121 0.7385 1.00000 0.05 0.37 0.96 O2 1.34 ZR 2.02 C20 2.04 N4 Q10 1 0.0341 0.4462 0.9574 1.00000 0.05 0.37 0.75 H4A 1.14 C4 1.65 C5 1.69 H8B Q11 1 0.3187 0.5444 1.3093 1.00000 0.05 0.36 0.83 CL1' 1.69 CL1 1.88 C41' 1.92 CL2 Q12 1 0.0501 0.6549 0.6185 1.00000 0.05 0.35 1.01 C40 1.39 ZR 1.61 H40B 1.70 H40A Q13 1 0.3500 0.5620 1.3575 1.00000 0.05 0.34 0.64 CL1' 0.93 CL1 1.84 C41' 2.08 H41C Q14 1 0.1820 0.6883 0.2569 1.00000 0.05 0.33 1.27 H36A 1.69 H37A 1.75 C36 1.95 C37 Q15 1 0.0935 0.5221 0.6601 1.00000 0.05 0.33 1.27 N1 1.71 H7A 1.80 C10 1.81 H7B Q16 1 0.2593 0.7774 0.6763 1.00000 0.05 0.33 1.19 H19C 1.46 H19A 1.49 C19 1.82 N3 Q17 1 0.3308 0.5429 1.2613 1.00000 0.05 0.32 1.23 CL2 1.42 CL1' 1.65 C41 1.67 C41' Q18 1 0.0037 0.3906 0.7984 1.00000 0.05 0.32 0.37 C3 0.90 H3A 1.15 C2 1.69 C4 Q19 1 0.0456 0.4085 0.8171 1.00000 0.05 0.31 0.94 C3 1.22 C4 1.49 C2 1.72 H3A Q20 1 0.2865 0.8398 0.6446 1.00000 0.05 0.31 0.67 C16 0.85 C19 1.41 H19C 1.45 H19B Shortest distances between peaks (including symmetry equivalents) 11 17 0.74 7 11 1.01 18 19 1.03 11 13 1.06 3 5 1.17 3 17 1.26 7 13 1.41 5 17 1.46 8 9 1.52 13 17 1.53 7 17 1.62 3 11 1.69 6 7 1.77 16 20 1.78 8 12 1.91 2 9 2.00 3 7 2.05 1 15 2.11 5 11 2.17 6 6 2.21 10 19 2.27 6 13 2.33 3 3 2.48 9 12 2.51 6 11 2.57 16 16 2.57 3 13 2.65 7 7 2.65 10 18 2.80 8 9 2.88 5 7 2.89 1 19 2.89 5 13 2.96 6 7 2.97 Time profile in seconds ----------------------- 0.01: Read and process instructions 0.00: Fit rigid groups 0.01: Interpret restraints etc. 0.00: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 0.33: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.09: Set up l.s. refinement 0.01: Generate idealized H-atoms 4.78: Structure factors and derivatives 13.69: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.01: Apply other restraints 2.02: Solve l.s. equations 0.00: Generate HTAB table 0.07: Other dependent quantities, CIF, tables 0.10: Analysis of variance 0.08: Merge reflections for Fourier and .fcf 0.02: Fourier summations 0.12: Peaksearch 0.02: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + i1115 finished at 11:30:16 Total CPU time: 21.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Bud1%  @ @ @ @ E%DSDB` @ @ @`_-?S?k??zO?Zy>b>S>7<9<<<?>\<9==7v7"77EsV1Cu~Ccr6j_ePG2FdMYmEpGOL'2:55aePr6Yv- %HWXs fx@bOztdVGDCc5yx Alsdy-Pl^l4zf4tfm?.g,meJ=e3=e4n_%h[7NFkg)E(|}d=&}2v"e8d8o8l8kl8xn8n9 n<9nS9 ?#n4zZz*C *C*C?)C6A6AJ6A)O46O71nlB#0c#R`z!y"q O00S_-JPd.U@.P>^b.C9A* AX: A{*oC:CY-_q0`IR)1!^PR2_51_2)[?5+vRC-!+n?_5g\c,BnGHQDiXJ&J[Tjq;J(X cEcB5X*R)U 67^E*W4OW$Ju6D+G%Xgly.vu^g$Sw.[U!(We(8,ag\ n{g/HWKgY+`$=mIg%[?) 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G[07jM&9WY"9L7dBs&]6P\8s`cZ"*Eoz0 .R) U$sW=#J8Ozp\-(W7z(zX;;(E;`aI#?H5 Yv3k%BH(aurP%^*KayqM^%T7b/dKhuDbA%)L*_60( 1opX[v2.N \LV~qL;G7Wv\TI5E EjM?UORRwA)?>R-%U0%b15r!5z%%"}6/8>]P~=-6-&-9uw"=~:3=;(=(3n=<'V) h@to|>!B%-8 9!'1(> : )0'O!=/?E2t(2(?:)p(K0+)3 '6 /z YQYLAnQGv%v7 KwM0FL{( HP\XGzHL?T?FQXHLY=LIfM\MY]G`oJco$[+^$N%]1q8m'+r(n4!7",y&-T0S2]&u2r({216z"d&-u'd#)22 8 ' '.64)'8#)27"',71':#)<>4D >$&='x;|L1.}i034q$=ITyH2-V5C373'27752Z%0.0?D=:$c'$P'4454%4276&26&2>"373w3i3'D_"4}"5@g'W,3?^'-t)8L>-X&#w?u4Q'P<%*U=7-Z im72 C5N"'Q ew Y)\/p@L@E 2W'!:7 2,3q I3&V=t L61L!\$!X^q? ]+$M#a]#Xx2]L"wE NT12Z2[*SH1H?QW#O1A/!<_1O?X"N _@!R^Y0@>] gQB$&3}$#L0O'4Q7<&6 39>! <2A64&144-0 *4#-'?*4;.=);&;6+1#&G+56*6860)6 O+6*f27;"GB=7:v0+:!:!44*|":&,+A2;%573 E Y|#[\3Q-3K40Y_'Kw:bH=xX-zX%ZH.nX.@ZL?YX/\Z+Ku}?Z30c!/g I)>)?@)#>Z)E>)>*>*>+F>;+C>7+K>+n>g+>(;>(5>(>{?.)\J!)o?91A/f*?}Kf]+>72>*GK-!??*>-c.J.@>+9>.t/.>8>CG.)?)?.)6;J} g ^)z`H)8$O)5=-G.48c9qT>$M /9a+ IW*/;/u8"YZL/6*>)> i}HR=WX ^AU:!@h"+6r/r)!NV8 7g8~ 55|8N 8c 5Ә% l?/ =`KY:>%>2L :\n>3 u8)L 6 1J >n;/I >abo:i7Pm&H&klgl9TKt$}Kt%a(l>GD|;&BI]N Sc (<((0ho>&H+!(U 9&EH&o?L ; *@.6>|a2v~D4%Iu;'l>; ))V)i;)[;z;$pKXOXty2jJ M-=|/_Q^@VFTW8aBDCFCg-^-WPh-SdZUGhGN{^CcUy}A8&3C\88(d$\*p4L|4+w4jO=MQ )-*0x^$d}$Zd$dV#4G `Ft0Ow(Ou!N 6ATAU2#1 iRDB TC IDTDB)2PLB%MizS'$TSC#C O[U [}&neFFi[V[KGe<W Wd^G(ST"{92)BTtBF@4 MD4n*z%eFl4]}Gyk'jVYB"xki2Fs >P`/Gl=l0'M0 lJ>m0PZTC, 2FZ,3QJ>Z_:* 5u_Y=&yn {G' u^_:XUHOrh,T`:v{tuwS'nE*g:~:pDs5C3eo ,+x;x\$0^@qu)i8-i3h8#*@cbvVg {PWWIPNX fI6QlD"Q"C5{ #fKWi2vjxPjLwGqP@jPMo%P5G5P%]P%W%WOJ1m8"Q"$&Q7d^7SH7HXHH>H[wjMCM((M5MM7 #3+2*C?76?7"P*IJWp u9 j:~='8z5%5c5 v8bx_kE|Jag[d\zN47\J 7Nd= yI[ep=Y6GfK*wvApFze]EaKgwX~F[HW9IU;U/g:h (:a : : :0J2%p 9U:O:)|)&*w : : :z :: + 8& 9 9 9 jO<$f,(d 8 8 S8 u\;B@InAdtrUf@k~qH]*@~0eyFo_Si71Q3t=ZZ' `| {\?D,pAW2mp1bYQ-Qh p2xaWiq. s2q9sra-pZNk1vwa12|Ntw$gA2 Y7QWsGXPNPHb^]PxBYM VXK@ Vrd Y H{I: UY^aDH v K* +8Z Z80V@)[@"WF@E.ETU]O`[EIo\NBK@.T(< J#MFTrwJhO BC6@[MR^YKL2D_=Q{L)Hb ]ZW@@  VB GkMq`1FWy Jsu-MbC}7>`]>9#+8 `E}mtkz$]x~h$ n9k=9T_evSHDFGkd$ 0-R68$1\)E)79&,=7zosxpo9tXW*p'l"d*6#:6RhSw2h0rE)T$19)$t0fzx|g5l`PSD2FjT+Vt;Ey;hrK[ =E |I)z{?;8m?:1\)m?I<$00*T-m> 71/ lQ]> wv<=><3#q ! [VR{K@LZ\ UR}B\U*'[\U[UMUeTHTjZF CT-TTZ[K|E[T[ZMTZTZ:ApToZSGZSJC(CCZ\!MLVOHQRwV4p#%:| bZ)vgip`3nl7~4a:Z6-4;&zKlY]r:%41:k`:$a:LsT$;$&b$rb:$K;115$`zo$~'$)5$#X/K_ua<&.6?p%pK(& (&-- K[gOlzm{kj1zl{9;9)$9kjp9omycC'=-[A1X#sXMhw#h!^)t\Ml2s,3\"A9jdZky_0+s]R9!h.)b@.r@C&2Pc-6[CrC[<|23NPByb!!4S4[T$n;&M.4^mV;Mj+f4R@nnL4U &SB = 5RM41ZA;uHg2vs&>}lR4/R4IR}IJZϵ}[^F8MSi, ,1'M3z] X_9t_6'Un {oG5ZXv4]v/lF:.2iZ5TZ$T ~$ TJTJ$Td%T%R`%Scl(+c?$f"vpYP|r$KPU4C@2Dz$S7C7+B'TR6S R&# =R 9B411A)7Rd9B8E*R:EFV;qRiL2~*A#ARjo K%,~?nOK|8C*RkpER&R(@&H'cUw'&=yk`y $kZP"v]`RzH`dOkzd08\wcwLs=>p1 \g\gavM 0&n]KM>"Apm^,k</oU{kH|P`H)8xe)5T}n+ZwSlGH$3$+4 $3f`VS6F6$DW6Uof%GqzM3#=\#zOp#0fW"dD`ZY%5JRYjlT6C$5@ce zF2c}l&I3F'=FH`F 6ND "Zzgmj_aWmgIr C YlxMYXo>w NX>v rI} IYWI&Km*YML-DA-A ?Q/nX.b@%#o+M~M~gT!?b?bmAO,ai=;Lj8L~L?j+~*%(W/20-$M2\Oj?-OWR]vz ?pM=?| Bi^6p{FeH. ZH6T W{d7NWm3CQxwY h,AW2d7NsKRwH}86@V77'0g=Rvd9V(rXaM rV!,}V&vtf7T4F~z .egU~NW#Ec^FT0~c~Vg7)U3 *`v::l!TqYT 4mR{%#&ylr-! !K;CF}nwSX% jK.oP:tQ-dfSFfyOSe=peSle6/7S{RSz>g1|C<][)T*h7sc(p zZkZcz/JkLmh!1Ky_v.Z#f3JuOKe=Z5kpdZvZ!dy?COqV[dHtJrXdGI_k-H{{?Yi@055 13Y P? wgzuNr^e,a>/W_eDQtX*X*" yYe~Yes@e#bvkH=4Z0$GgH"FT1ZF̛?,09F]llA)sUWp1vLbEPQWG*p)QXE0*J[J+~QC7f +UK/p^G4HzfBTf< D RE*>RAE'u\ \Q-)>VBJEtUESVy 5NET D]%D]TX\(QAnPKmD 6HK9 w^)E1lL [D:Q"3D!pD#ULGdD:J7dO94)1xWKE/GEX Ic&&h D3D5S1NYcHL{_ GGG%a`8*4kO$p!cMH MzVh"byDc |?88*\tq?UPXbcUiVR _J=_uQ;er`m:D>%v}R/aKh"r)'gKi?y0r00hO\{=r JhM`9lVO_]_1 W{7}&bG|h4GB3&Z-h:oEZ{U,]{"[o 5hqZr8p*oW(|*E|*,|bB.*a 4tD$!$Ps0>$v8$P|.|*oV7)}@}.}#oC+t.5~,Jo>7)v\\a\ 4",p4oEGhHM#lr=q6,p8&M`c4>.N_ o(kBH+G27=b*-rX@iSH0U(oN2TF/):\Kq @]@ y@Sme'7_U9 @/U 2U)N"NWRSJdy':.39""tk+nenR9xKn/[(9n>y9yo].o5oo1McxrW=y@]o@o;;6E(}v.sE=uDCa+K " +s+(aL;pe2qs+_`s;cpj9"wI+_;?M~+N *n\ecnxVkxIZOhIJ,W< ,mVy:- m?#lt?-/w-/T,2a,ak ttazhkf#-` #q,`c`R>7`+`aF8.+7p.0fmrb` G`\ oJO&a iML4X85Y83KH#SN`<`" (aK8(_aO5hY-FE|6 {bUYs b 'uC;q^3E' nb t>n vw?'t6|;|= n0rNtfmr_bU~.h a, .a a3EvH$5 w/ ``} `-`J !N%XJDl/ `{ , " M`cr `> wXx3nB/$s 0.Gm|b aD >lbM80 Nb? Kb#I6M,_kH{lieh^bk bC _bB,uicCksE ` nx P")\28Sf r1 ( 6 Fgrg h[`cx"(ss")"+<  ss7 + 3$'2` 8Onug J`Iqd" B`D_gsf I\:-Xgr u`w E" "0 bbwh % "0 g ES N " l7Rb,0,0ql2 %]CKDLHg]iV !X%G`uo Az@``G 0.00095 0.00084 0.00047 H1O 0.19959 0.51780 0.24701 0.09933 0.03174 0.00297 0.00000 H2O 0.25997 0.47203 0.22051 0.09933 0.03174 0.00297 0.00000 Final Structure Factor Calculation for i13482 in Pnna Total number of l.s. parameters = 298 Maximum vector length = 511 Memory required = 4363 / 27083 wR2 = 0.1232 before cycle 11 for 5307 data and 0 / 298 parameters GooF = S = 1.029; Restrained GooF = 1.029 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0498 * P )^2 + 8.63 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0461 for 4344 Fo > 4sig(Fo) and 0.0578 for all 5307 data wR2 = 0.1232, GooF = S = 1.029, Restrained GooF = 1.029 for all data Occupancy sum of asymmetric unit = 31.10 for non-hydrogen and 32.20 for hydrogen atoms Principal mean square atomic displacements U 0.0187 0.0168 0.0127 Ni 0.0324 0.0211 0.0173 Cl 0.0307 0.0265 0.0226 P1 0.0900 0.0698 0.0273 F1 0.0853 0.0526 0.0313 F2 0.1257 0.0727 0.0284 F3 0.0304 0.0239 0.0148 N1 0.0251 0.0217 0.0160 N2 0.0361 0.0276 0.0156 N3 0.0217 0.0181 0.0174 C1 0.0414 0.0319 0.0153 C2 0.0372 0.0320 0.0145 C3 0.0383 0.0285 0.0151 C4 0.0487 0.0283 0.0192 C5 0.0579 0.0249 0.0152 C6 0.0479 0.0285 0.0178 C7 0.0386 0.0301 0.0161 C8 0.0366 0.0222 0.0131 C9 0.0388 0.0339 0.0263 C10 0.0769 0.0298 0.0251 C11 0.0496 0.0360 0.0273 C12 0.0276 0.0245 0.0159 C13 0.0294 0.0249 0.0177 C14 0.0381 0.0258 0.0229 C15 0.0518 0.0367 0.0195 C16 0.0889 0.0357 0.0239 C17 0.0821 0.0324 0.0254 C18 0.0224 0.0175 0.0105 C19 0.0296 0.0244 0.0133 C20 0.0246 0.0210 0.0132 C21 0.0327 0.0231 0.0181 C22 0.0424 0.0235 0.0191 C23 0.0230 0.0194 0.0134 N4 0.0361 0.0276 0.0156 O1 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.006 0.012 0.018 0.025 0.033 0.044 0.058 0.076 0.109 1.000 Number in group 546. 561. 508. 527. 510. 535. 557. 521. 513. 529. GooF 1.147 0.989 1.120 1.112 0.962 0.977 0.941 0.966 0.997 1.056 K 2.161 1.064 1.058 1.052 1.027 1.008 1.015 1.013 1.002 1.004 Resolution(A) 0.78 0.81 0.84 0.88 0.93 0.98 1.06 1.17 1.34 1.68 inf Number in group 548. 533. 526. 514. 537. 538. 530. 526. 524. 531. GooF 0.802 0.808 0.790 0.838 0.868 0.829 0.982 0.971 1.329 1.693 K 1.021 1.013 1.011 1.009 1.001 1.000 0.997 0.998 0.998 1.013 R1 0.100 0.086 0.083 0.078 0.063 0.051 0.047 0.040 0.047 0.044 Recommended weighting scheme: WGHT 0.0487 8.0917 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) 3 10 2 473.00 119.36 7.43 0.020 1.92 4 9 0 177.27 9.20 6.56 0.006 2.01 0 12 4 295.53 60.06 6.29 0.014 1.63 9 0 9 235.47 24.11 5.83 0.009 1.17 2 0 4 105.96 0.28 5.66 0.001 3.37 2 7 0 2413.01 1563.83 5.38 0.073 2.85 6 6 8 134.81 4.86 5.30 0.004 1.38 9 0 1 261.91 66.63 5.18 0.015 1.61 2 0 2 3692.76 2582.63 5.09 0.094 5.26 5 2 3 285.23 95.55 4.90 0.018 2.46 5 4 4 248.41 73.19 4.88 0.016 2.13 2 12 4 297.62 106.46 4.79 0.019 1.59 4 10 0 2016.18 1365.70 4.45 0.068 1.86 4 7 0 2870.14 3980.07 4.38 0.116 2.36 4 6 5 1213.08 1836.97 4.33 0.079 1.96 5 8 4 2962.69 2146.40 4.30 0.086 1.76 3 8 2 3906.00 2923.86 4.20 0.100 2.26 2 0 0 524.24 278.14 4.15 0.031 7.31 10 12 1 82.48 1.82 3.95 0.002 1.13 1 7 8 2191.59 1590.32 3.90 0.074 1.61 4 3 4 4937.97 6377.80 3.88 0.147 2.47 12 2 0 108.56 9.91 3.87 0.006 1.21 7 16 2 102.21 11.49 3.86 0.006 1.12 8 2 4 1936.16 2657.54 3.81 0.095 1.63 12 2 6 359.62 174.01 3.77 0.024 1.09 9 12 7 215.92 72.63 3.75 0.016 1.06 1 13 4 192.64 71.95 3.74 0.016 1.52 5 6 6 563.67 907.99 3.73 0.056 1.69 5 5 7 1371.81 960.86 3.64 0.057 1.62 4 13 0 474.02 261.12 3.64 0.030 1.52 4 4 5 6034.71 7600.58 3.63 0.161 2.14 5 1 2 111.40 27.99 3.61 0.010 2.71 0 7 9 200.66 74.01 3.59 0.016 1.48 7 4 6 111.69 25.92 3.57 0.009 1.54 11 4 10 110.35 17.12 3.56 0.008 0.98 3 5 7 2687.27 3498.73 3.49 0.109 1.80 6 2 8 63.60 4.67 3.43 0.004 1.48 5 8 1 640.96 402.79 3.43 0.037 1.97 2 18 0 129.17 35.51 3.42 0.011 1.19 5 2 9 467.45 269.12 3.41 0.030 1.45 0 0 2 5360.19 4304.09 3.40 0.121 7.59 4 10 6 310.00 157.71 3.40 0.023 1.50 5 9 1 2870.97 3692.13 3.39 0.112 1.85 6 2 5 277.94 496.03 3.36 0.041 1.87 11 3 7 60.34 1.66 3.36 0.002 1.12 3 7 7 53.61 4.31 3.36 0.004 1.67 4 5 4 1013.04 1427.31 3.34 0.070 2.25 5 1 3 503.09 783.42 3.29 0.052 2.51 0 5 3 6999.61 5742.99 3.26 0.140 3.29 6 2 0 5390.90 6660.84 3.26 0.151 2.38 Bond lengths and angles Ni - Distance Angles C19 1.8563 (0.0033) C1_$2 1.9229 (0.0023) 90.92 (0.07) C1 1.9229 (0.0023) 90.92 (0.07) 178.16 (0.13) Cl 2.2160 (0.0009) 180.00 89.08 (0.07) 89.08 (0.07) Ni - C19 C1_$2 C1 Cl - Distance Angles Ni 2.2160 (0.0009) Cl - P1 - Distance Angles F3 1.5785 (0.0021) F3_$1 1.5785 (0.0021) 95.54 (0.21) F1 1.5818 (0.0019) 91.29 (0.12) 90.21 (0.13) F1_$1 1.5818 (0.0019) 90.20 (0.13) 91.29 (0.12) 177.78 (0.18) F2 1.6053 (0.0020) 88.72 (0.13) 175.73 (0.14) 90.16 (0.12) 88.23 (0.11) F2_$1 1.6053 (0.0020) 175.73 (0.14) 88.71 (0.13) 88.23 (0.11) 90.16 (0.12) 87.04 (0.16) P1 - F3 F3_$1 F1 F1_$1 F2 F1 - Distance Angles P1 1.5818 (0.0019) F1 - F2 - Distance Angles P1 1.6053 (0.0020) F2 - F3 - Distance Angles P1 1.5785 (0.0021) F3 - N1 - Distance Angles C1 1.3587 (0.0030) C2 1.3938 (0.0031) 110.87 (0.20) C9 1.4460 (0.0030) 127.31 (0.19) 121.77 (0.20) N1 - C1 C2 N2 - Distance Angles C1 1.3505 (0.0029) C3 1.3860 (0.0030) 111.28 (0.20) C13 1.4644 (0.0030) 126.39 (0.20) 122.32 (0.20) N2 - C1 C3 N3 - Distance Angles C14 1.4591 (0.0031) C15 1.4703 (0.0033) 116.08 (0.20) N3 - C14 C1 - Distance Angles N2 1.3505 (0.0029) N1 1.3587 (0.0030) 104.22 (0.20) Ni 1.9229 (0.0023) 125.56 (0.17) 129.99 (0.17) C1 - N2 N1 C2 - Distance Angles C3 1.3341 (0.0038) N1 1.3938 (0.0031) 106.59 (0.22) C2 - C3 C3 - Distance Angles C2 1.3341 (0.0038) N2 1.3860 (0.0030) 107.03 (0.22) C3 - C2 C4 - Distance Angles C5 1.3952 (0.0037) C9 1.3971 (0.0037) 117.42 (0.25) C10 1.5151 (0.0038) 120.11 (0.24) 122.46 (0.23) C4 - C5 C9 C5 - Distance Angles C4 1.3952 (0.0037) C6 1.3859 (0.0041) 122.01 (0.26) C5 - C4 C6 - Distance Angles C7 1.3897 (0.0042) C5 1.3859 (0.0041) 118.35 (0.25) C11 1.5122 (0.0037) 121.08 (0.28) 120.56 (0.28) C6 - C7 C5 C7 - Distance Angles C6 1.3897 (0.0042) C8 1.3927 (0.0037) 122.27 (0.26) C7 - C6 C8 - Distance Angles C9 1.3927 (0.0037) C7 1.3927 (0.0037) 117.29 (0.25) C12 1.5093 (0.0039) 121.85 (0.24) 120.83 (0.25) C8 - C9 C7 C9 - Distance Angles C8 1.3927 (0.0037) C4 1.3971 (0.0037) 122.64 (0.23) N1 1.4460 (0.0030) 119.16 (0.23) 118.02 (0.23) C9 - C8 C4 C10 - Distance Angles C4 1.5151 (0.0038) C10 - C11 - Distance Angles C6 1.5122 (0.0037) C11 - C12 - Distance Angles C8 1.5093 (0.0039) C12 - C13 - Distance Angles N2 1.4644 (0.0030) C14 1.5111 (0.0033) 111.79 (0.20) C13 - N2 C14 - Distance Angles N3 1.4591 (0.0031) C13 1.5111 (0.0033) 108.34 (0.20) C14 - N3 C15 - Distance Angles N3 1.4703 (0.0033) C18 1.5300 (0.0041) 108.25 (0.23) C16 1.5262 (0.0035) 106.05 (0.21) 109.24 (0.24) C17 1.5377 (0.0040) 112.82 (0.24) 110.50 (0.26) 109.83 (0.24) C15 - N3 C18 C16 C16 - Distance Angles C15 1.5262 (0.0035) C16 - C17 - Distance Angles C15 1.5377 (0.0040) C17 - C18 - Distance Angles C15 1.5300 (0.0041) C18 - C19 - Distance Angles N4_$2 1.3582 (0.0026) N4 1.3582 (0.0027) 106.02 (0.27) Ni 1.8563 (0.0032) 126.99 (0.14) 126.99 (0.14) C19 - N4_$2 N4 C20 - Distance Angles N4 1.4600 (0.0028) C20 - C21 - Distance Angles C21_$2 1.3952 (0.0047) C22 1.3885 (0.0034) 121.85 (0.15) N4 1.3914 (0.0030) 106.16 (0.12) 131.99 (0.22) C21 - C21_$2 C22 C22 - Distance Angles C23 1.3807 (0.0037) C21 1.3885 (0.0034) 116.40 (0.24) C22 - C23 C23 - Distance Angles C22 1.3807 (0.0037) C23_$2 1.4091 (0.0056) 121.71 (0.15) C23 - C22 N4 - Distance Angles C19 1.3582 (0.0026) C21 1.3914 (0.0030) 110.83 (0.19) C20 1.4600 (0.0028) 124.94 (0.20) 124.19 (0.19) N4 - C19 C21 Selected torsion angles -0.52 ( 0.26) C3 - N2 - C1 - N1 -179.13 ( 0.21) C13 - N2 - C1 - N1 174.50 ( 0.17) C3 - N2 - C1 - Ni -4.10 ( 0.33) C13 - N2 - C1 - Ni 0.68 ( 0.26) C2 - N1 - C1 - N2 -176.97 ( 0.23) C9 - N1 - C1 - N2 -174.03 ( 0.19) C2 - N1 - C1 - Ni 8.32 ( 0.36) C9 - N1 - C1 - Ni 118.36 ( 0.19) C19 - Ni - C1 - N2 -61.59 ( 0.20) C1_$2 - Ni - C1 - N2 -61.64 ( 0.19) Cl - Ni - C1 - N2 -67.95 ( 0.21) C19 - Ni - C1 - N1 112.11 ( 0.21) C1_$2 - Ni - C1 - N1 112.05 ( 0.21) Cl - Ni - C1 - N1 -0.60 ( 0.30) C1 - N1 - C2 - C3 177.20 ( 0.23) C9 - N1 - C2 - C3 0.26 ( 0.29) N1 - C2 - C3 - N2 0.17 ( 0.30) C1 - N2 - C3 - C2 178.84 ( 0.22) C13 - N2 - C3 - C2 -1.01 ( 0.37) C9 - C4 - C5 - C6 177.64 ( 0.24) C10 - C4 - C5 - C6 0.25 ( 0.38) C4 - C5 - C6 - C7 179.59 ( 0.24) C4 - C5 - C6 - C11 0.23 ( 0.38) C5 - C6 - C7 - C8 -179.10 ( 0.24) C11 - C6 - C7 - C8 0.09 ( 0.37) C6 - C7 - C8 - C9 -178.07 ( 0.24) C6 - C7 - C8 - C12 -0.91 ( 0.36) C7 - C8 - C9 - C4 177.22 ( 0.24) C12 - C8 - C9 - C4 -175.99 ( 0.21) C7 - C8 - C9 - N1 2.15 ( 0.36) C12 - C8 - C9 - N1 1.36 ( 0.36) C5 - C4 - C9 - C8 -177.26 ( 0.23) C10 - C4 - C9 - C8 176.49 ( 0.21) C5 - C4 - C9 - N1 -2.13 ( 0.35) C10 - C4 - C9 - N1 -84.04 ( 0.31) C1 - N1 - C9 - C8 98.54 ( 0.29) C2 - N1 - C9 - C8 100.66 ( 0.29) C1 - N1 - C9 - C4 -76.76 ( 0.30) C2 - N1 - C9 - C4 115.47 ( 0.25) C1 - N2 - C13 - C14 -63.00 ( 0.29) C3 - N2 - C13 - C14 157.98 ( 0.22) C15 - N3 - C14 - C13 178.93 ( 0.19) N2 - C13 - C14 - N3 -75.80 ( 0.29) C14 - N3 - C15 - C18 167.07 ( 0.22) C14 - N3 - C15 - C16 46.81 ( 0.32) C14 - N3 - C15 - C17 107.44 ( 0.12) C1_$2 - Ni - C19 - N4_$2 -72.56 ( 0.12) C1 - Ni - C19 - N4_$2 0.00 (99.99) Cl - Ni - C19 - N4_$2 -72.56 ( 0.12) C1_$2 - Ni - C19 - N4 107.44 ( 0.12) C1 - Ni - C19 - N4 0.00 (22.40) Cl - Ni - C19 - N4 -0.88 ( 0.39) C21_$2 - C21 - C22 - C23 179.70 ( 0.24) N4 - C21 - C22 - C23 -1.45 ( 0.42) C21 - C22 - C23 - C23_$2 0.40 ( 0.11) N4_$2 - C19 - N4 - C21 -179.60 ( 0.11) Ni - C19 - N4 - C21 -177.31 ( 0.23) N4_$2 - C19 - N4 - C20 2.69 ( 0.23) Ni - C19 - N4 - C20 -1.03 ( 0.28) C21_$2 - C21 - N4 - C19 178.47 ( 0.22) C22 - C21 - N4 - C19 176.71 ( 0.22) C21_$2 - C21 - N4 - C20 -3.80 ( 0.38) C22 - C21 - N4 - C20 Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.85 2.32 2.884(9) 123.8 O1-H1O...N3 FMAP and GRID set by program FMAP 2 3 19 GRID -1.562 -2 -1 1.562 2 1 R1 = 0.0565 for 5307 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.91 at 0.7039 0.4390 0.0966 [ 1.08 A from F2 ] Deepest hole -0.56 at 0.6834 0.4855 0.0047 [ 00 335.880 L 373.420 335.240 L S 376.040 341.260 M 376.140 340.440 L 376.020 339.580 L 375.680 338.720 L 375.140 337.880 L 374.400 337.120 L 373.500 336.440 L 372.480 335.860 L 371.380 335.440 L 370.220 335.180 L 369.080 335.080 L 367.980 335.140 L 366.960 335.380 L 366.060 335.760 L 365.340 336.300 L 365.300 336.360 L S 365.780 335.540 M 365.440 336.020 L 365.340 336.380 L S 365.920 338.960 M 365.920 338.980 L 366.500 339.860 L 367.200 340.700 L 368.040 341.520 L 368.940 342.260 L 369.900 342.880 L 370.880 343.380 L 371.840 343.720 L 372.720 343.900 L 373.520 343.920 L 374.180 343.760 L 374.700 343.440 L S 494.920 305.620 M 494.040 303.820 L 493.400 301.960 L 493.000 300.160 L 492.860 298.440 L 493.000 296.900 L 493.420 295.580 L 494.080 294.540 L 494.980 293.820 L 496.060 293.440 L 497.280 293.440 L 498.620 293.780 L 500.000 294.480 L 501.400 295.500 L 502.720 296.780 L 503.940 298.320 L 505.020 300.020 L 505.900 301.840 L 506.540 303.680 L 506.940 305.500 L 507.080 307.220 L 506.940 308.760 L 506.520 310.080 L 505.860 311.120 L 504.960 311.840 L 503.880 312.200 L 502.660 312.220 L 501.320 311.880 L 499.940 311.180 L 498.540 310.160 L 497.220 308.860 L 496.000 307.340 L 494.920 305.620 L S 495.260 293.680 M 495.720 293.680 L 496.320 294.040 L 497.060 294.740 L 497.920 295.760 L 498.860 297.040 L 499.840 298.540 L 500.820 300.220 L 501.760 301.980 L 502.660 303.780 L 503.440 305.560 L 504.080 307.220 L 504.560 308.700 L 504.880 309.960 L 505.000 310.960 L 504.940 311.640 L 504.680 311.980 L S 507.040 308.060 M 506.760 309.340 L 506.240 310.360 L 505.460 311.100 L 504.480 311.500 L 503.320 311.600 L 502.040 311.340 L 500.680 310.760 L 499.280 309.860 L 497.920 308.720 L 496.620 307.320 L 495.480 305.780 L 494.480 304.100 L 493.720 302.380 L 493.180 300.680 L 492.900 299.060 L 492.900 297.600 L S 495.200 306.120 M 494.980 305.580 L 494.960 304.940 L 495.120 304.240 L 495.480 303.460 L 496.000 302.660 L 496.680 301.880 L 497.480 301.120 L 498.380 300.440 L 499.340 299.840 L 500.320 299.360 L 501.300 299.020 L 502.220 298.820 L 503.060 298.760 L 503.760 298.880 L 504.340 299.140 L 504.740 299.540 L S 251.400 528.460 M 250.060 528.140 L 248.820 527.600 L 247.700 526.880 L 246.760 525.980 L 246.020 524.940 L 245.540 523.820 L 245.320 522.640 L 245.360 521.460 L 245.660 520.320 L 246.220 519.260 L 247.020 518.320 L 248.020 517.560 L 249.180 516.960 L 250.460 516.600 L 251.820 516.460 L 253.180 516.540 L 254.520 516.860 L 255.780 517.400 L 256.900 518.120 L 257.840 519.020 L 258.560 520.060 L 259.040 521.180 L 259.280 522.360 L 259.240 523.540 L 258.920 524.680 L 258.360 525.740 L 257.560 526.680 L 256.580 527.440 L 255.400 528.020 L 254.120 528.400 L 252.780 528.540 L 251.400 528.460 L S 252.980 528.540 M 253.740 528.360 L 254.460 527.960 L 255.080 527.340 L 255.580 526.540 L 255.980 525.580 L 256.220 524.520 L 256.320 523.360 L 256.260 522.180 L 256.060 521.000 L 255.700 519.900 L 255.200 518.880 L 254.620 518.000 L 253.920 517.300 L 253.180 516.800 L 252.380 516.520 L 251.600 516.460 L S 256.520 517.840 M 255.640 517.380 L 254.640 517.100 L 253.560 517.020 L 252.420 517.160 L 251.260 517.500 L 250.160 518.040 L 249.140 518.760 L 248.240 519.600 L 247.500 520.560 L 246.920 521.600 L 246.580 522.680 L 246.440 523.740 L 246.520 524.760 L 246.840 525.680 L 247.360 526.500 L 248.060 527.140 L S 245.440 521.000 M 245.440 521.440 L 245.700 521.920 L 246.220 522.420 L 246.980 522.920 L 247.920 523.420 L 249.060 523.860 L 250.300 524.260 L 251.620 524.600 L 252.980 524.840 L 254.300 525.000 L 255.540 525.060 L 256.660 525.040 L 257.620 524.900 L 258.360 524.680 L 258.880 524.360 L 259.140 523.980 L S 185.620 418.060 M 207.820 422.420 L S 207.880 422.100 M 185.460 417.740 L S 185.520 417.460 M 207.960 421.780 L S 208.060 421.460 M 185.640 417.200 L S 185.980 416.980 M 208.200 421.160 L S 185.980 416.980 M 185.640 417.200 L 185.520 417.460 L 185.460 417.740 L 185.620 418.060 L S 175.320 418.040 M 147.800 427.100 L S 147.960 427.380 M 175.580 418.260 L S 175.720 418.520 M 148.080 427.680 L S 148.180 427.980 M 175.800 418.800 L S 175.760 419.120 M 148.260 428.280 L S 175.760 419.120 M 175.800 418.800 L 175.720 418.520 L 175.580 418.260 L 175.320 418.040 L S 180.200 411.880 M 181.420 411.680 L 182.620 411.680 L 183.780 411.880 L 184.840 412.240 L 185.760 412.800 L 186.520 413.480 L 187.080 414.300 L 187.420 415.200 L 187.520 416.160 L 187.500 416.440 L S 186.500 418.940 M 186.460 419.020 L 185.680 419.820 L 184.740 420.520 L 183.660 421.060 L 182.500 421.440 L 181.300 421.640 L 180.080 421.640 L 178.940 421.440 L 177.860 421.060 L 176.940 420.520 L 176.180 419.840 L 175.740 419.180 L S 175.280 418.020 M 175.180 417.140 L 175.300 416.160 L 175.660 415.200 L 176.260 414.300 L 177.020 413.480 L 177.980 412.800 L 179.040 412.240 L 180.200 411.880 L S 182.480 421.440 M 181.460 421.600 L 180.440 421.560 L 179.440 421.320 L 178.540 420.920 L 177.720 420.340 L 177.060 419.640 L 176.560 418.800 L 176.240 417.900 L 176.120 416.940 L 176.200 415.980 L 176.480 415.020 L 176.940 414.140 L 177.580 413.360 L 178.360 412.700 L 179.260 412.200 L 180.220 411.860 L 181.560 411.960 L 182.880 412.760 L 183.960 414.160 L 184.640 415.920 L 184.820 417.820 L 184.460 419.520 L 183.640 420.800 L 182.480 421.440 L S 187.420 415.220 M 186.920 415.360 L 185.560 415.700 L 183.580 416.180 L 181.240 416.740 L 178.920 417.280 L 176.980 417.740 L 175.700 418.020 L 175.400 418.080 L S 484.460 375.560 M 485.720 374.060 L 487.120 372.740 L 488.600 371.680 L 490.140 370.920 L 491.640 370.460 L 493.040 370.360 L 494.320 370.580 L 495.420 371.160 L 496.280 372.020 L 496.880 373.180 L 497.200 374.560 L 497.220 376.120 L 496.940 377.820 L 496.380 379.560 L 495.540 381.280 L 494.480 382.920 L 493.220 384.440 L 491.820 385.740 L 490.320 386.800 L 488.800 387.580 L 487.300 388.020 L 485.880 388.140 L 484.600 387.900 L 483.520 387.340 L 482.660 386.460 L 482.060 385.320 L 481.740 383.920 L 481.720 382.360 L 482.000 380.680 L 482.560 378.940 L 483.400 377.220 L 484.460 375.560 L S 484.760 387.940 M 485.600 387.940 L 486.600 387.620 L 487.720 386.960 L 488.900 386.020 L 490.080 384.820 L 491.260 383.380 L 492.360 381.800 L 493.360 380.120 L 494.200 378.420 L 494.860 376.740 L 495.320 375.140 L 495.560 373.720 L 495.540 372.500 L 495.320 371.540 L 494.840 370.880 L 494.180 370.540 L S 496.260 372.000 M 495.560 371.380 L 494.600 371.060 L 493.460 371.060 L 492.180 371.360 L 490.780 371.980 L 489.320 372.880 L 487.880 374.000 L 486.500 375.340 L 485.240 376.840 L 484.120 378.420 L 483.220 380.040 L 482.560 381.620 L 482.180 383.100 L 482.060 384.460 L 482.220 385.600 L 482.680 386.500 L S 484.260 375.860 M 484.120 376.220 L 484.180 376.720 L 484.460 377.300 L 484.920 377.960 L 485.560 378.660 L 486.340 379.400 L 487.240 380.120 L 488.240 380.820 L 489.280 381.440 L 490.340 382.000 L 491.340 382.440 L 492.280 382.760 L 493.120 382.940 L 493.820 382.980 L 494.340 382.880 L 494.680 382.640 L S 271.380 394.100 M 258.280 409.260 L S 258.600 409.400 M 271.840 393.980 L S 272.120 394.040 M 258.900 409.560 L S 259.180 409.720 M 272.340 394.200 L S 272.380 394.560 M 259.440 409.920 L S 272.380 394.560 M 272.340 394.200 L 272.120 394.040 L 271.840 393.980 L 271.380 394.100 L S 279.820 392.480 M 279.800 392.840 L 279.500 393.820 L 278.980 394.760 L 278.260 395.580 L 277.380 396.280 L 276.340 396.820 L 275.200 397.180 L 274.020 397.340 L 272.820 397.300 L 271.820 397.100 L S 268.860 395.380 M 268.800 395.320 L 268.180 394.460 L 267.780 393.500 L 267.600 392.500 L 267.680 391.480 L 267.960 390.480 L 267.980 390.460 L S 275.320 397.140 M 274.700 396.840 L 273.920 395.820 L 273.120 394.240 L 272.400 392.340 L 272.300 391.960 L S 267.680 391.400 M 267.980 390.540 L 268.020 390.480 L S 279.820 392.480 M 279.780 392.920 L S 278.020 392.580 M 277.920 392.640 L 277.060 393.200 L 276.080 393.700 L 275.000 394.140 L 273.880 394.520 L 272.740 394.800 L 272.300 394.880 L S 269.620 394.980 M 269.000 394.860 L 268.440 394.620 L 268.100 394.260 L S 321.360 490.060 M 332.740 500.180 L S 333.000 499.960 M 321.220 489.580 L S 321.340 489.340 M 333.260 499.760 L S 333.540 499.560 M 321.560 489.180 L S 322.040 489.220 M 333.840 499.380 L S 322.040 489.220 M 321.560 489.180 L 321.340 489.340 L 321.220 489.580 L 321.360 490.060 L S 317.840 483.440 M 319.100 483.060 L 320.380 482.840 L 321.620 482.820 L 322.780 482.980 L 323.820 483.320 L 324.680 483.840 L 325.340 484.500 L 325.780 485.280 L 325.980 486.140 L 325.920 487.080 L 325.620 488.040 L 325.080 488.980 L 324.320 489.880 L 324.160 490.000 L S 322.100 491.440 M 321.060 491.920 L 319.800 492.320 L 318.520 492.520 L 317.260 492.540 L 316.100 492.380 L 315.080 492.040 L 314.220 491.540 L 313.540 490.880 L 313.120 490.080 L 312.920 489.220 L 312.980 488.280 L 313.280 487.320 L 313.820 486.380 L 314.580 485.500 L 315.540 484.680 L 316.640 483.980 L 317.840 483.440 L S 321.540 491.720 M 321.860 491.280 L 321.860 490.980 L S 321.440 489.000 M 321.400 488.900 L 320.700 487.320 L 319.800 485.800 L 318.840 484.560 L 317.980 483.800 L 317.340 483.640 L S 325.020 484.120 M 324.400 483.720 L 323.620 483.460 L 322.660 483.360 L 321.580 483.440 L 320.420 483.680 L 319.220 484.080 L 318.020 484.600 L 316.900 485.260 L 315.860 486.000 L 314.960 486.800 L 314.240 487.640 L 313.700 488.500 L 313.400 489.300 L 313.340 490.060 L 313.500 490.700 L 313.880 491.260 L S 312.980 489.620 M 313.180 490.160 L 313.640 490.600 L 314.320 490.940 L 315.180 491.140 L 316.220 491.220 L 317.380 491.160 L 318.620 490.980 L 319.880 490.660 L 321.140 490.220 L 321.380 490.120 L S 322.700 489.480 M 323.400 489.080 L 324.340 488.420 L 325.080 487.720 L 325.600 487.040 L 325.880 486.360 L 325.920 485.760 L S 480.540 333.580 M 496.980 308.580 L S 496.760 308.340 M 480.200 333.600 L S 479.980 333.440 M 496.540 308.080 L S 496.340 307.800 M 479.800 333.200 L S 479.760 332.780 M 496.140 307.520 L S 479.760 332.780 M 479.800 333.200 L 479.980 333.440 L 480.200 333.600 L 480.540 333.580 L S 478.340 344.080 M 486.920 372.920 L S 487.180 372.700 M 478.560 343.780 L S 478.820 343.640 M 487.440 372.480 L S 487.720 372.280 M 479.100 343.560 L S 479.400 343.620 M 487.980 372.100 L S 479.400 343.620 M 479.100 343.560 L 478.820 343.640 L 478.560 343.780 L 478.340 344.080 L S 471.460 337.800 M 471.600 336.420 L 471.940 335.120 L 472.460 333.920 L 473.180 332.860 L 474.040 332.000 L 475.020 331.380 L 476.080 331.000 L 477.180 330.880 L 478.280 331.020 L 479.320 331.440 L 479.860 331.800 L S 481.300 333.240 M 481.820 334.040 L 482.320 335.260 L 482.620 336.580 L 482.720 337.940 L 482.580 339.300 L 482.240 340.620 L 481.720 341.820 L 481.000 342.860 L 480.140 343.720 L 479.880 343.880 L S 478.080 344.740 M 477.000 344.860 L 475.900 344.720 L 474.860 344.300 L 473.880 343.640 L 473.040 342.760 L 472.360 341.700 L 471.860 340.480 L 471.560 339.160 L 471.460 337.800 L S 476.560 344.840 M 475.860 344.640 L 475.220 344.180 L 474.640 343.480 L 474.160 342.560 L 473.800 341.460 L 473.560 340.220 L 473.460 338.900 L 473.480 337.540 L 473.660 336.180 L 473.960 334.900 L 474.380 333.720 L 474.920 332.700 L 475.520 331.880 L 476.200 331.300 L 476.900 330.960 L 477.620 330.900 L S 476.840 330.880 M 477.680 330.980 L 478.500 331.360 L 479.260 331.980 L 479.780 332.600 L S 480.400 333.640 M 480.520 333.860 L 480.940 335.040 L 481.240 336.360 L 481.360 337.720 L 481.340 339.080 L 481.140 340.400 L 480.780 341.620 L 480.300 342.700 L 479.680 343.580 L 479.560 343.700 L S 478.100 344.700 M 477.340 344.860 L S 482.700 338.060 M 482.240 338.280 L 481.000 338.420 L 479.160 338.500 L 477.000 338.480 L 474.860 338.360 L 473.040 338.160 L 471.860 337.940 L 471.460 337.680 L S 430.480 332.780 M 420.640 327.800 L S 420.560 328.100 M 430.880 333.240 L S 430.960 333.540 M 420.460 328.380 L S 420.340 328.660 M 430.940 333.780 L S 430.580 333.860 M 420.200 328.940 L S 430.580 333.860 M 430.940 333.780 L 430.960 333.540 L 430.880 333.240 L 430.480 332.780 L S 438.660 335.500 M 471.460 338.040 L S 471.460 337.740 M 438.700 335.200 L S 438.760 334.920 M 471.480 337.440 L S 471.500 337.140 M 438.820 334.620 L S 438.900 334.320 M 471.540 336.840 L S 438.900 334.320 M 438.820 334.620 L 438.760 334.920 L 438.700 335.200 L 438.660 335.500 L S 428.240 330.880 M 428.600 330.380 L 429.520 329.480 L 430.580 328.780 L 431.720 328.300 L 432.900 328.060 L 434.080 328.060 L 435.220 328.300 L 436.260 328.780 L 437.180 329.480 L 437.920 330.380 L 438.480 331.420 L 438.820 332.580 L 438.920 333.820 L 438.860 334.440 L S 438.660 335.520 M 438.440 336.320 L 437.860 337.480 L 437.100 338.540 L 436.160 339.420 L 435.120 340.120 L 433.960 340.600 L 432.780 340.860 L 431.600 340.860 L 430.460 340.620 L 429.420 340.140 L 428.500 339.440 L 427.760 338.540 L 427.200 337.500 L 426.880 336.320 L 426.780 335.100 L 426.900 333.820 L 427.000 333.480 L S 430.420 340.600 M 430.660 340.580 L 431.000 340.340 L 431.400 339.880 L 431.840 339.200 L 432.340 338.340 L 432.840 337.340 L 433.360 336.220 L 433.840 335.020 L 434.300 333.820 L 434.700 332.640 L 435.020 331.520 L 435.260 330.520 L 435.420 329.660 L 435.460 329.000 L 435.420 328.540 L 435.260 328.320 L S 438.720 332.120 M 438.300 331.040 L 437.700 330.100 L 436.900 329.340 L 435.940 328.760 L 434.860 328.400 L 433.720 328.260 L 432.520 328.380 L 431.360 328.720 L 430.240 329.300 L 429.220 330.060 L 428.360 330.980 L S 427.080 333.480 M 426.860 334.420 L 426.800 335.620 L 426.980 336.780 L S 428.240 333.600 M 428.580 333.900 L 430.220 334.900 L 432.280 335.820 L 434.420 336.540 L 436.320 336.940 L 437.680 336.960 L 438.320 336.600 L S 275.180 500.940 M 256.480 517.820 L S 256.740 518.020 M 275.640 500.880 L S 275.920 501.000 M 257.000 518.220 L S 257.240 518.420 M 276.100 501.200 L S 276.100 501.560 M 257.480 518.640 L S 276.100 501.560 M 276.100 501.200 L 275.920 501.000 L 275.640 500.880 L 275.180 500.940 L S 285.840 496.620 M 313.040 489.900 L S 312.980 489.600 M 285.620 496.380 L S 285.500 496.120 M 312.920 489.300 L S 312.920 489.000 M 285.380 495.860 L S 285.340 495.560 M 312.920 488.680 L S 285.340 495.560 M 285.380 495.860 L 285.500 496.120 L 285.620 496.380 L 285.840 496.620 L S 278.780 492.760 M 280.060 492.620 L 281.340 492.660 L 282.540 492.900 L 283.640 493.300 L 284.580 493.880 L 285.340 494.600 L 285.460 494.780 L S 286.200 496.920 M 286.220 497.300 L 286.020 498.260 L 285.580 499.200 L 284.920 500.080 L 284.060 500.860 L 283.020 501.520 L 281.860 502.020 L 280.620 502.360 L 279.340 502.500 L 278.060 502.460 L 276.860 502.240 L 275.980 501.900 L S 274.680 501.120 M 274.060 500.540 L 273.520 499.700 L 273.220 498.800 L 273.180 497.840 L 273.360 496.860 L 273.800 495.920 L 274.480 495.040 L 275.340 494.260 L 276.380 493.600 L 277.540 493.100 L 278.780 492.760 L S 274.980 501.020 M 274.760 500.360 L 274.740 499.600 L 274.900 498.760 L 275.240 497.860 L 275.760 496.960 L 276.440 496.080 L 277.220 495.260 L 278.120 494.540 L 279.060 493.920 L 280.040 493.440 L 281.000 493.120 L 281.920 492.980 L 282.740 493.020 L 283.440 493.220 L S 276.600 493.500 M 277.940 493.260 L 279.560 493.660 L 281.180 494.660 L 282.600 496.120 L 283.560 497.780 L 283.940 499.420 L 283.680 500.760 L 282.800 501.640 L S 286.220 496.920 M 286.140 497.460 L 285.780 498.060 L 285.200 498.640 L 284.420 499.160 L 283.440 499.640 L 282.320 500.040 L 281.100 500.340 L 279.840 500.540 L 278.560 500.620 L 277.320 500.580 L 276.180 500.420 L 275.180 500.160 L 274.340 499.800 L 273.720 499.340 L 273.320 498.820 L 273.160 498.260 L S 380.420 458.200 M 380.580 456.680 L 380.980 455.240 L 381.600 453.920 L 382.420 452.760 L 383.420 451.800 L 384.540 451.120 L 385.760 450.700 L 387.000 450.580 L 388.260 450.760 L 389.460 451.220 L 390.540 451.960 L 391.500 452.940 L 392.260 454.140 L 392.840 455.500 L 393.160 456.960 L 393.260 458.480 L 393.100 459.980 L 392.700 461.440 L 392.080 462.760 L 391.260 463.920 L 390.260 464.860 L 389.140 465.560 L 387.920 465.980 L 386.680 466.100 L 385.420 465.920 L 384.220 465.460 L 383.140 464.720 L 382.180 463.720 L 381.420 462.540 L 380.840 461.180 L 380.520 459.720 L 380.420 458.200 L S 385.300 450.820 M 384.680 451.160 L 384.140 451.780 L 383.700 452.640 L 383.380 453.720 L 383.200 454.980 L 383.160 456.380 L 383.260 457.840 L 383.480 459.340 L 383.860 460.780 L 384.340 462.140 L 384.920 463.340 L 385.560 464.360 L 386.260 465.140 L 386.980 465.660 L 387.700 465.900 L 388.380 465 2.31 19.00 8 -16 5 -28.69 23.74 8 -16 5 7.51 13.74 -8 16 -5 -26.05 17.41 -8 16 -5 -15.48 25.24 -8 16 -5 34.96 25.97 -8 16 -5 27.35 27.91 8 -16 5 16.41 23.78 9 -16 4 31.41 31.37 -9 16 -4 65.64 30.11 -9 16 -4 10.11 22.20 -9 16 -4 51.80 29.69 9 -16 4 41.41 19.28 -10 16 -3 -9.77 23.94 10 -16 3 16.23 30.68 -10 16 -3 17.90 28.51 -10 16 -3 38.77 31.04 10 -16 3 0.55 20.59 11 -16 2 75.42 36.77 -11 16 -2 30.43 30.88 -11 16 -2 1.52 25.79 -11 16 -2 67.20 33.42 12 -16 1 3.43 37.70 -12 16 -1 -21.31 33.09 -12 16 -1 19.09 29.31 8 15 -20 -4.52 34.48 -8 -15 20 26.55 31.31 8 15 -20 14.95 29.89 7 15 -19 -6.99 28.70 7 15 -19 -23.82 24.36 -7 -15 19 -50.74 27.56 -6 -15 18 19.60 30.15 6 15 -18 4.66 24.28 6 15 -18 -13.47 27.02 5 15 -17 -2.59 20.15 5 15 -17 -40.37 21.67 -5 -15 17 -37.89 21.71 4 15 -16 -21.77 16.79 4 15 -16 -15.75 22.10 -4 -15 16 -4.71 16.46 4 15 -16 -8.51 23.46 -3 -15 15 -11.51 14.66 3 15 -15 -5.49 24.49 3 15 -15 21.25 24.12 3 15 -15 11.49 20.81 -3 -15 15 -12.00 22.52 -2 -15 14 -15.53 20.06 2 15 -14 -12.09 19.80 -2 -15 14 0.22 13.88 2 15 -14 -1.44 19.56 2 15 -14 -9.40 18.95 1 15 -13 44.09 25.90 -1 -15 13 9.25 14.28 -1 -15 13 133.00 30.86 1 15 -13 198.92 35.83 1 15 -13 94.30 14.61 1 15 -13 143.67 31.36 0 15 -12 -24.14 18.50 0 15 -12 24.98 20.27 0 -15 12 9.69 27.62 0 -15 12 -10.26 20.12 0 -15 12 -10.84 12.02 0 15 -12 15.80 19.82 1 -15 11 643.23 89.24 -1 15 -11 808.37 85.25 -1 15 -11 756.79 84.54 -1 15 -11 757.29 85.60 1 -15 11 674.94 86.68 -1 15 -11 817.89 89.99 -2 15 -10 6.29 8.02 -2 15 -10 -10.91 16.46 -2 15 -10 -0.06 20.36 2 -15 10 12.28 20.89 2 -15 10 -0.52 25.79 -2 15 -10 -2.82 14.58 2 -15 10 -7.01 13.13 -2 15 -10 -7.90 17.08 3 -15 9 79.07 24.58 -3 15 -9 159.70 35.44 3 -15 9 95.98 31.00 -3 15 -9 151.20 31.23 -3 15 -9 148.54 32.46 -3 15 -9 164.79 33.52 3 -15 9 162.32 40.82 -4 15 -8 3.93 19.18 -4 15 -8 10.79 18.15 -4 15 -8 -4.05 20.99 4 -15 8 8.02 21.01 -4 15 -8 4.48 17.70 4 -15 8 -18.46 13.48 -5 15 -7 -0.59 17.32 -5 15 -7 3.33 18.05 5 -15 7 29.38 23.40 5 -15 7 0.58 19.14 -5 15 -7 34.31 27.19 -5 15 -7 -19.94 18.37 6 -15 6 6.56 19.12 -6 15 -6 5.50 22.32 6 -15 6 32.34 23.45 -6 15 -6 38.00 26.52 -6 15 -6 -32.95 17.98 -6 15 -6 -8.47 16.17 -7 15 -5 12.69 21.71 7 -15 5 -3.22 17.96 7 -15 5 -0.06 12.09 -7 15 -5 -19.46 22.03 -7 15 -5 8.62 20.07 -7 15 -5 -9.31 20.52 7 -15 5 -16.62 23.42 -8 15 -4 -17.16 24.29 -8 15 -4 -31.52 16.59 8 -15 4 51.48 27.82 -8 15 -4 18.09 25.10 8 -15 4 8.04 22.06 -8 15 -4 11.88 21.32 8 -15 4 17.44 15.53 9 -15 3 73.55 29.30 9 -15 3 9.67 16.92 -9 15 -3 -3.05 21.19 9 -15 3 1.54 21.99 -9 15 -3 24.44 24.56 -9 15 -3 -51.88 21.92 10 -15 2 -25.64 29.48 -10 15 -2 1.80 20.58 -10 15 -2 19.77 27.08 -10 15 -2 -19.34 27.04 11 -15 1 -22.40 31.08 -11 15 -1 6.74 25.40 -11 15 -1 35.03 33.25 -11 15 -1 -6.54 29.05 -12 15 0 17.46 25.89 12 -15 0 82.80 42.22 -12 15 0 -5.15 32.36 -12 15 0 -38.95 32.04 8 14 -19 -1.13 27.29 8 14 -19 28.50 31.67 -8 -14 19 -16.66 27.92 -7 -14 18 38.81 28.25 7 14 -18 9.92 26.02 7 14 -18 -32.75 24.55 -6 -14 17 25.74 24.65 6 14 -17 16.32 22.68 6 14 -17 -15.71 25.10 5 14 -16 33.64 26.62 5 14 -16 5.92 26.13 5 14 -16 77.03 25.73 -5 -14 16 36.85 25.16 -5 -14 16 2.17 17.97 4 14 -15 5.47 20.59 -4 -14 15 -43.72 17.96 4 14 -15 -20.68 16.44 4 14 -15 -6.14 21.35 -4 -14 15 -3.93 14.54 3 14 -14 307.01 54.40 3 14 -14 411.64 55.06 3 14 -14 382.27 55.11 -2 -14 13 0.68 21.40 -2 -14 13 5.88 27.00 2 14 -13 -5.24 19.44 2 14 -13 -7.34 20.23 2 14 -13 -21.07 15.35 -2 -14 13 5.31 12.38 1 14 -12 45.58 22.59 1 14 -12 63.45 12.34 1 14 -12 69.61 24.23 -1 -14 12 11.74 12.34 1 14 -12 -9.28 17.29 -1 -14 12 40.22 31.37 -1 -14 12 11.33 19.73 0 -14 11 -5.31 18.96 0 14 -11 46.99 19.07 0 -14 11 2.45 12.42 0 14 -11 17.53 16.80 0 14 -11 -5.39 19.52 0 -14 11 -7.04 27.01 -1 14 -10 29.87 21.38 -1 14 -10 35.60 18.49 -1 14 -10 10.88 17.22 1 -14 10 -21.14 16.02 -1 14 -10 72.36 22.50 1 -14 10 6.58 13.25 1 -14 10 22.80 25.57 -2 14 -9 -2.27 17.92 -2 14 -9 9.44 15.50 2 -14 9 16.68 24.62 2 -14 9 5.65 19.04 -2 14 -9 -14.03 14.99 -2 14 -9 -9.35 16.28 2 -14 9 -3.59 12.41 -2 14 -9 3.01 7.57 -3 14 -8 139.99 32.39 3 -14 8 239.37 42.76 3 -14 8 90.63 26.22 3 -14 8 154.00 33.12 -3 14 -8 209.22 35.82 -3 14 -8 169.03 32.50 -3 14 -8 247.31 36.22 -4 14 -7 38.99 22.21 4 -14 7 21.46 25.66 -4 14 -7 -3.62 15.89 -4 14 -7 -9.20 15.68 -4 14 -7 -12.20 15.48 4 -14 7 -14.01 13.44 4 -14 7 0.08 19.37 -5 14 -6 94.23 28.21 5 -14 6 96.12 29.05 5 -14 6 30.65 23.58 5 -14 6 102.37 24.51 5 -14 6 60.30 30.56 -5 14 -6 96.16 26.08 -5 14 -6 58.27 24.33 -5 14 -6 93.10 28.61 -6 14 -5 6.25 16.36 -6 14 -5 13.07 19.44 6 -14 5 6.30 21.99 -6 14 -5 -25.28 17.25 6 -14 5 -5.48 19.84 -6 14 -5 -3.70 21.67 6 -14 5 -5.51 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16.97 6 13 -16 3.46 18.24 6 13 -16 -11.44 25.39 -6 -13 16 6.10 24.47 -5 -13 15 21.85 25.18 5 13 -15 -0.48 21.83 5 13 -15 10.37 24.38 5 13 -15 -8.48 18.18 -5 -13 15 -0.65 14.14 -4 -13 14 38.61 25.06 4 13 -14 43.46 21.68 4 13 -14 -17.01 18.76 -4 -13 14 -2.84 12.56 4 13 -14 0.13 19.33 3 13 -13 530.14 74.20 -3 -13 13 803.78 84.06 3 13 -13 567.54 73.75 3 13 -13 608.58 74.70 -2 -13 12 -9.92 10.60 -2 -13 12 -33.41 25.19 -2 -13 12 -25.11 15.83 2 13 -12 8.59 15.64 2 13 -12 18.77 21.60 2 13 -12 10.69 15.19 1 13 -11 28.02 19.33 -1 -13 11 -0.78 10.31 1 13 -11 -15.77 17.58 1 13 -11 -0.96 15.62 -1 -13 11 17.36 19.81 1 13 -11 1.07 8.00 -1 -13 11 39.23 23.34 0 13 -10 -15.12 15.42 0 -13 10 0.81 24.37 0 13 -10 21.43 17.39 0 13 -10 9.88 15.36 0 -13 10 -7.05 18.55 0 -13 10 4.95 10.20 1 -13 9 11.30 23.62 1 -13 9 41.31 21.50 -1 13 -9 41.70 22.04 -1 13 -9 33.72 17.58 -1 13 -9 -12.99 14.37 -1 13 -9 58.39 20.12 1 -13 9 2.44 10.23 -2 13 -8 -5.08 14.20 -2 13 -8 -10.83 15.11 -2 13 -8 2.65 7.89 -2 13 -8 -14.58 13.14 -2 13 -8 21.82 18.86 2 -13 8 -6.25 16.55 2 -13 8 3.86 11.40 2 -13 8 11.84 23.91 -3 13 -7 242.50 35.78 3 -13 7 105.69 26.93 3 -13 7 235.44 41.62 -3 13 -7 212.72 35.99 3 -13 7 191.21 36.57 -3 13 -7 242.60 36.14 -3 13 -7 317.69 40.19 4 -13 6 1.62 17.71 4 -13 6 -18.99 12.23 -4 13 -6 -2.80 15.34 -4 13 -6 1.89 14.88 -4 13 -6 3.32 15.37 4 -13 6 -12.27 17.96 -4 13 -6 10.51 15.77 -5 13 -5 53.43 22.44 -5 13 -5 76.35 23.49 5 -13 5 91.48 30.07 -5 13 -5 51.18 22.28 -5 13 -5 77.18 23.12 5 -13 5 78.82 26.17 5 -13 5 69.91 24.92 5 -13 5 48.89 22.65 -6 13 -4 16.06 19.30 -6 13 -4 16.57 21.55 6 -13 4 -9.38 19.35 6 -13 4 -33.58 19.46 -6 13 -4 -14.49 14.24 6 -13 4 8.36 24.93 6 -13 4 26.22 17.79 -6 13 -4 -7.49 16.53 6 -13 4 13.21 12.58 -7 13 -3 476.99 63.65 7 -13 3 407.05 61.22 -7 13 -3 459.21 63.82 -7 13 -3 444.38 65.41 -7 13 -3 541.09 64.62 7 -13 3 484.75 53.99 7 -13 3 607.31 68.19 -8 13 -2 -2.18 19.92 8 -13 2 -18.40 17.39 8 -13 2 -33.17 18.22 -8 13 -2 8.40 20.71 -8 13 -2 4.88 23.44 -8 13 -2 -1.40 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-29.44 14.74 5 12 -14 7.75 20.90 4 12 -13 42.56 22.58 4 12 -13 4.51 17.30 -4 -12 13 -5.81 11.07 -4 -12 13 -24.64 17.88 -4 -12 13 -21.33 24.87 4 12 -13 -20.21 16.94 3 12 -12 4.09 16.02 -3 -12 12 39.72 21.21 -3 -12 12 -6.65 25.13 3 12 -12 39.94 21.22 -3 -12 12 -0.29 11.16 3 12 -12 42.43 19.04 -2 -12 11 -14.03 15.31 -2 -12 11 5.30 9.99 2 12 -11 -14.16 14.17 2 12 -11 6.78 16.35 2 12 -11 6.26 8.27 2 12 -11 10.58 15.70 -2 -12 11 -2.09 23.77 -1 -12 10 4.44 9.82 1 12 -10 27.43 17.27 -1 -12 10 34.23 18.54 -1 -12 10 32.02 23.45 1 12 -10 54.50 19.56 1 12 -10 55.27 20.18 1 12 -10 14.01 10.14 0 12 -9 28.73 17.03 0 12 -9 -16.56 11.67 0 -12 9 3.27 9.23 0 -12 9 22.97 21.92 0 -12 9 -11.17 13.94 0 12 -9 -10.01 15.77 1 -12 8 90.01 27.22 -1 12 -8 153.36 27.45 -1 12 -8 111.57 24.93 -1 12 -8 129.41 25.89 -1 12 -8 107.70 25.75 1 -12 8 98.08 25.69 2 -12 7 -10.10 18.47 -2 12 -7 25.13 15.14 -2 12 -7 -9.99 12.59 2 -12 7 22.95 18.55 -2 12 -7 3.24 14.34 -2 12 -7 31.39 17.37 -2 12 -7 4.86 7.50 2 -12 7 5.20 10.00 3 -12 6 169.30 33.01 -3 12 -6 189.48 32.36 -3 12 -6 247.69 33.27 -3 12 -6 124.84 28.80 3 -12 6 91.56 26.85 -3 12 -6 141.66 28.16 -4 12 -5 12.11 16.11 4 -12 5 -11.90 20.71 -4 12 -5 -19.15 13.10 4 -12 5 -21.32 9.83 4 -12 5 -10.03 16.73 -4 12 -5 11.79 14.50 4 -12 5 -11.78 17.25 -4 12 -5 36.75 20.04 5 -12 4 73.60 24.23 -5 12 -4 15.98 18.24 -5 12 -4 -5.16 14.08 5 -12 4 28.98 18.48 -5 12 -4 33.53 19.78 -5 12 -4 36.47 18.85 5 -12 4 27.36 11.56 5 -12 4 51.73 22.38 5 -12 4 87.91 28.23 6 -12 3 -16.73 10.11 -6 12 -3 -23.19 16.82 6 -12 3 20.23 21.16 6 -12 3 -2.82 19.08 -6 12 -3 -8.14 14.81 6 -12 3 17.45 15.45 -6 12 -3 -12.61 15.69 -6 12 -3 15.43 17.42 6 -12 3 5.03 23.21 -7 12 -2 471.94 62.12 -7 12 -2 437.78 61.65 -7 12 -2 473.53 62.49 -7 12 -2 425.87 63.51 7 -12 2 595.19 66.83 7 -12 2 568.61 66.83 7 -12 2 433.98 59.96 8 -12 1 -22.59 21.16 8 -12 1 24.66 18.44 -8 12 -1 9.45 19.58 -8 12 -1 2.92 17.87 -8 12 -1 51.37 22.99 -8 12 -1 10.16 23.57 -9 12 0 46.67 24.08 9 -12 0 69.42 30.45 -9 12 0 33.49 22.81 9 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1 -9 12 18.41 17.79 -1 9 -12 -0.10 12.91 -1 9 -12 0.82 9.66 -1 9 -12 2.60 6.73 -1 9 -12 -1.31 17.46 -1 9 -12 6.00 17.17 1 -9 12 24.17 16.11 1 -9 12 26.16 17.78 0 9 -13 199.28 34.69 0 -9 13 351.09 42.27 0 9 -13 248.22 37.39 0 9 -13 290.78 38.52 0 9 -13 196.83 37.55 0 -9 13 194.10 35.55 1 9 -14 10.88 17.29 -1 -9 14 1.58 14.49 1 9 -14 1.86 18.30 1 9 -14 -12.60 11.45 -1 -9 14 -8.85 17.47 -1 -9 14 6.49 18.65 -2 -9 15 293.36 44.85 2 9 -15 246.94 44.97 2 9 -15 260.22 45.40 -2 -9 15 319.92 44.94 -2 -9 15 273.12 45.68 2 9 -15 254.13 37.05 2 9 -15 340.47 43.75 -3 -9 16 -15.36 20.02 3 9 -16 25.49 17.33 3 9 -16 -7.40 16.15 3 9 -16 5.67 18.24 -3 -9 16 38.57 23.89 -3 -9 16 -0.29 16.18 -4 -9 17 210.71 41.16 4 9 -17 224.35 38.53 -4 -9 17 269.84 44.77 -4 -9 17 254.05 45.84 4 9 -17 304.05 47.44 4 9 -17 278.45 42.74 5 9 -18 20.46 20.80 -5 -9 18 11.40 22.62 -5 -9 18 -0.13 20.67 -5 -9 18 52.32 25.86 5 9 -18 16.15 19.13 5 9 -18 -15.36 19.71 6 9 -19 148.34 37.37 -6 -9 19 160.48 36.69 -6 -9 19 109.34 37.84 6 9 -19 160.86 36.73 7 9 -20 -17.37 20.04 -7 -9 20 17.20 29.78 7 9 -20 27.51 22.72 -7 -9 20 -0.66 20.00 -8 -9 21 -7.03 22.79 -8 -9 21 -10.57 27.85 8 9 -21 37.59 32.62 9 9 -22 21.33 29.38 -9 -9 22 21.80 34.48 -14 10 0 21.29 38.42 -14 10 0 -19.18 23.33 14 -10 0 3.38 34.90 -13 10 -1 10.95 26.59 -13 10 -1 -25.24 28.67 13 -10 1 7.38 36.10 13 -10 1 -10.00 29.07 -12 10 -2 12.26 23.64 -12 10 -2 -4.83 27.31 12 -10 2 -19.84 35.02 12 -10 2 73.92 33.22 -11 10 -3 -20.18 20.41 11 -10 3 -33.56 25..960 L 193.740 359.360 L 193.140 359.560 L S 193.740 362.560 M 194.340 362.960 L 194.740 363.360 L 195.140 363.960 L 195.340 364.560 L 195.440 364.960 L 195.440 365.560 L 195.340 365.960 L 195.140 366.560 L 194.740 367.160 L 194.340 367.560 L 193.740 367.960 L 193.140 368.160 L 192.740 368.260 L 192.140 368.260 L 191.740 368.160 L 191.140 367.960 L 190.540 367.560 L 190.140 367.160 L 189.740 366.560 L 189.540 365.960 L 189.440 365.560 L 189.440 364.960 L 189.540 364.260 L 189.640 363.260 L 189.840 362.760 L 185.440 362.760 L 185.440 367.960 L S 226.460 397.600 M 225.860 397.400 L 225.260 397.000 L 224.860 396.600 L 224.460 396.000 L 224.260 395.400 L 224.160 395.000 L 224.160 394.400 L 224.260 394.000 L 224.460 393.400 L 224.860 392.800 L 225.260 392.400 L 225.860 392.000 L 226.460 391.800 L 226.860 391.700 L 231.460 391.700 L 231.860 391.800 L 232.460 392.000 L 233.060 392.400 L 233.460 392.800 L 233.860 393.400 L 234.060 394.000 L 234.160 394.400 L 234.160 395.000 L 234.060 395.400 L 233.860 396.000 L 233.460 396.600 L 233.060 397.000 L 232.460 397.400 L 231.860 397.600 L S 225.860 406.000 M 225.260 405.600 L 224.860 405.200 L 224.460 404.600 L 224.260 404.000 L 224.160 403.600 L 224.160 403.000 L 224.260 402.600 L 224.460 402.000 L 224.860 401.400 L 225.260 401.000 L 225.860 400.600 L 226.460 400.400 L 226.860 400.300 L 231.460 400.300 L 231.860 400.400 L 232.460 400.600 L 233.060 401.000 L 233.460 401.400 L 233.860 402.000 L 234.060 402.600 L 234.160 403.000 L 234.160 403.600 L 234.060 404.000 L 233.860 404.600 L 233.460 405.200 L 233.060 405.600 L 232.460 406.000 L 231.860 406.200 L 231.460 406.300 L 230.860 406.300 L 230.460 406.200 L 229.860 406.000 L 229.260 405.600 L 228.860 405.200 L 228.460 404.600 L 228.260 404.000 L 228.160 403.600 L 228.160 403.000 L 228.260 402.600 L 228.460 402.000 L 228.860 401.400 L 229.260 401.000 L 229.860 400.600 L 230.460 400.400 L 230.860 400.300 L S 259.840 366.900 M 259.240 366.700 L 258.640 366.300 L 258.240 365.900 L 257.840 365.300 L 257.640 364.700 L 257.540 364.300 L 257.540 363.700 L 257.640 363.300 L 257.840 362.700 L 258.240 362.100 L 258.640 361.700 L 259.240 361.300 L 259.840 361.100 L 260.240 361.000 L 264.840 361.000 L 265.240 361.100 L 265.840 361.300 L 266.440 361.700 L 266.840 362.100 L 267.240 362.700 L 267.440 363.300 L 267.540 363.700 L 267.540 364.300 L 267.440 364.700 L 267.240 365.300 L 266.840 365.900 L 266.440 366.300 L 265.840 366.700 L 265.240 366.900 L S 257.540 369.600 M 257.540 375.600 L 267.540 371.600 L S 303.900 386.260 M 303.300 386.060 L 302.700 385.660 L 302.300 385.260 L 301.900 384.660 L 301.700 384.060 L 301.600 383.660 L 301.600 383.060 L 301.700 382.660 L 301.900 382.060 L 302.300 381.460 L 302.700 381.060 L 303.300 380.660 L 303.900 380.460 L 304.300 380.360 L 308.900 380.360 L 309.300 380.460 L 309.900 380.660 L 310.500 381.060 L 310.900 381.460 L 311.300 382.060 L 311.500 382.660 L 311.600 383.060 L 311.600 383.660 L 311.500 384.060 L 311.300 384.660 L 310.900 385.260 L 310.500 385.660 L 309.900 386.060 L 309.300 386.260 L S 311.600 391.660 M 311.600 392.260 L 311.500 392.660 L 311.300 393.260 L 310.900 393.860 L 310.500 394.260 L 309.900 394.660 L 309.300 394.860 L 308.900 394.860 L 308.500 394.860 L 307.900 394.660 L 307.300 394.260 L 306.900 393.860 L 306.500 393.260 L 306.300 392.660 L 306.200 392.260 L 306.200 391.660 L 306.100 391.160 L 305.900 390.660 L 305.600 390.260 L 305.300 389.960 L 304.900 389.660 L 304.400 389.460 L 303.900 389.460 L 303.400 389.460 L 302.900 389.660 L 302.500 389.960 L 302.200 390.260 L 301.900 390.660 L 301.700 391.160 L 301.600 391.660 L 301.600 392.260 L 301.700 392.760 L 301.900 393.260 L 302.200 393.660 L 302.500 393.960 L 302.900 394.260 L 303.400 394.460 L 303.900 394.460 L 304.400 394.460 L 304.900 394.260 L 305.300 393.960 L 305.600 393.660 L 305.900 393.260 L 306.100 392.760 L 306.200 392.260 L 306.200 391.660 L 306.300 391.260 L 306.500 390.660 L 306.900 390.060 L 307.300 389.660 L 307.900 389.260 L 308.500 389.060 L 308.900 389.060 L 309.300 389.060 L 309.900 389.260 L 310.500 389.660 L 310.900 390.060 L 311.300 390.660 L 311.500 391.260 L 311.600 391.660 L S 270.520 334.180 M 269.920 333.980 L 269.320 333.580 L 268.920 333.180 L 268.520 332.580 L 268.320 331.980 L 268.220 331.580 L 268.220 330.980 L 268.320 330.580 L 268.520 329.980 L 268.920 329.380 L 269.320 328.980 L 269.920 328.580 L 270.520 328.380 L 270.920 328.280 L 275.520 328.280 L 275.920 328.380 L 276.520 328.580 L 277.120 328.980 L 277.520 329.380 L 277.920 329.980 L 278.120 330.580 L 278.220 330.980 L 278.220 331.580 L 278.120 331.980 L 277.920 332.580 L 277.520 333.180 L 277.120 333.580 L 276.520 333.980 L 275.920 334.180 L S 276.520 337.180 M 277.120 337.580 L 277.520 337.980 L 277.920 338.580 L 278.120 339.180 L 278.220 339.580 L 278.220 340.180 L 278.120 340.580 L 277.920 341.180 L 277.520 341.780 L 277.120 342.180 L 276.520 342.580 L 275.920 342.780 L 275.520 342.880 L 270.920 342.880 L 270.520 342.780 L 269.920 342.580 L 269.320 342.180 L 268.920 341.780 L 268.520 341.180 L 268.320 340.680 L 268.220 340.180 L 268.220 339.580 L 268.320 339.180 L 268.520 338.580 L 268.920 337.980 L 269.320 337.580 L 269.920 337.180 L 270.520 336.980 L 270.920 336.880 L 271.520 336.880 L 271.920 336.980 L 272.520 337.180 L 273.120 337.580 L 273.520 337.980 L 273.920 338.580 L 274.120 339.180 L 274.220 339.580 L 274.220 340.180 L 274.120 340.580 L 273.920 341.180 L 273.520 341.780 L 273.120 342.180 L 272.520 342.580 L 271.920 342.780 L 271.520 342.880 L S 209.100 305.480 M 208.500 305.280 L 207.900 304.880 L 207.500 304.480 L 207.100 303.880 L 206.900 303.280 L 206.800 302.880 L 206.800 302.280 L 206.900 301.880 L 207.100 301.280 L 207.500 300.680 L 207.900 300.280 L 208.500 299.880 L 209.100 299.680 L 209.500 299.580 L 214.100 299.580 L 214.500 299.680 L 215.100 299.880 L 215.700 300.280 L 216.100 300.680 L 216.500 301.280 L 216.700 301.880 L 216.800 302.280 L 216.800 302.880 L 216.700 303.280 L 216.500 303.880 L 216.100 304.480 L 215.700 304.880 L 215.100 305.280 L 214.500 305.480 L S 208.800 308.180 M 206.800 310.180 L 216.800 310.180 L S 216.800 315.980 M 216.800 316.580 L 216.700 316.980 L 216.500 317.580 L 216.100 318.180 L 215.700 318.580 L 215.100 318.980 L 214.500 319.180 L 214.100 319.280 L 209.500 319.280 L 209.100 319.180 L 208.500 318.980 L 207.900 318.580 L 207.500 318.180 L 207.100 317.580 L 206.900 316.980 L 206.800 316.580 L 206.800 315.980 L 206.900 315.580 L 207.100 314.980 L 207.500 314.380 L 207.900 313.980 L 208.500 313.580 L 209.100 313.380 L 209.500 313.280 L 214.100 313.280 L 214.500 313.380 L 215.100 313.580 L 215.700 313.980 L 216.100 314.380 L 216.500 314.980 L 216.700 315.580 L 216.800 315.980 L S 168.380 392.260 M 167.780 392.060 L 167.180 391.660 L 166.780 391.260 L 166.380 390.660 L 166.180 390.060 L 166.080 389.660 L 166.080 389.060 L 166.180 388.660 L 166.380 388.060 L 166.780 387.460 L 167.180 387.060 L 167.780 386.660 L 168.380 386.460 L 168.780 386.360 L 173.380 386.360 L 173.780 386.460 L 174.380 386.660 L 174.980 387.060 L 175.380 387.460 L 175.780 388.060 L 175.980 388.660 L 176.080 389.060 L 176.080 389.660 L 175.980 390.060 L 175.780 390.660 L 175.380 391.260 L 174.980 391.660 L 174.380 392.060 L 173.780 392.260 L S 168.080 394.960 M 166.080 396.960 L 176.080 396.960 L S 168.080 400.060 M 166.080 402.060 L 176.080 402.060 L S 373.340 368.900 M 372.740 368.700 L 372.140 368.300 L 371.740 367.900 L 371.340 367.300 L 371.140 366.700 L 371.040 366.300 L 371.040 365.700 L 371.140 365.300 L 371.340 364.700 L 371.740 364.100 L 372.140 363.700 L 372.740 363.300 L 373.340 363.100 L 373.740 363.000 L 378.340 363.000 L 378.740 363.100 L 379.340 363.300 L 379.940 363.700 L 380.340 364.100 L 380.740 364.700 L 380.940 365.300 L 381.040 365.700 L 381.040 366.300 L 380.940 366.700 L 380.740 367.300 L 380.340 367.900 L 379.940 368.300 L 379.340 368.700 L 378.740 368.900 L S 373.040 371.600 M 371.040 373.600 L 381.040 373.600 L S 373.340 376.800 M 372.740 377.000 L 372.140 377.400 L 371.740 377.800 L 371.340 378.400 L 371.140 379.000 L 371.040 379.400 L 371.040 380.000 L 371.140 380.400 L 371.340 381.000 L 371.740 381.600 L 372.140 382.000 L 372.740 382.400 L 373.340 382.600 L 373.740 382.700 L 374.340 382.700 L 374.740 382.600 L 375.340 382.400 L 375.940 382.000 L 376.340 381.600 L 381.040 376.700 L 381.040 382.700 L S 384.680 345.540 M 384.080 345.340 L 383.480 344.940 L 383.080 344.540 L 382.680 343.940 L 382.480 343.340 L 382.380 342.940 L 382.380 342.340 L 382.480 341.940 L 382.680 341.340 L 383.080 340.740 L 383.480 340.340 L 384.080 339.940 L 384.680 339.740 L 385.080 339.640 L 389.680 339.640 L 390.080 339.740 L 390.680 339.940 L 391.280 340.340 L 391.680 340.740 L 392.080 341.340 L 392.280 341.940 L 392.380 342.340 L 392.380 342.940 L 392.280 343.340 L 392.080 343.940 L 391.680 344.540 L 391.280 344.940 L 390.680 345.340 L 390.080 345.540 L S 384.380 348.240 M 382.380 350.240 L 392.380 350.240 L S 390.680 353.640 M 391.280 354.040 L 391.680 354.440 L 392.080 355.040 L 392.280 355.640 L 392.380 356.040 L 392.380 356.640 L 392.280 357.040 L 392.080 357.640 L 391.680 358.240 L 391.280 358.640 L 390.680 359.040 L 390.080 359.240 L 389.680 359.240 L 389.280 359.240 L 388.680 359.040 L 388.080 358.640 L 387.680 358.240 L 387.280 357.640 L 387.080 357.040 L 386.980 356.640 L 386.980 356.040 L 386.980 356.640 L 386.880 357.140 L 386.680 357.640 L 386.380 358.040 L 386.080 358.340 L 385.680 358.640 L 385.180 358.840 L 384.680 358.840 L 384.180 358.840 L 383.680 358.640 L 383.280 358.340 L 382.980 358.040 L 382.680 357.640 L 382.480 357.140 L 382.380 356.640 L 382.380 356.040 L 382.480 355.540 L 382.680 355.040 L 382.980 354.640 L 383.280 354.340 L 383.680 354.040 L S 410.720 342.860 M 410.120 342.660 L 409.520 342.260 L 409.120 341.860 L 408.720 341.260 L 408.520 340.660 L 408.420 340.260 L 408.420 339.660 L 408.520 339.260 L 408.720 338.660 L 409.120 338.060 L 409.520 337.660 L 410.120 337.260 L 410.720 337.060 L 411.120 336.960 L 415.720 336.960 L 416.120 337.060 L 416.720 337.260 L 417.320 337.660 L 417.720 338.060 L 418.120 338.660 L 418.320 339.260 L 418.420 339.660 L 418.420 340.260 L 418.320 340.660 L 418.120 341.260 L 417.720 341.860 L 417.320 342.260 L 416.720 342.660 L 416.120 342.860 L S 410.420 345.560 M 408.420 347.560 L 418.420 347.560 L S 418.420 355.160 M 408.420 355.160 L 415.420 350.660 L 415.420 356.660 L S 467.460 314.160 M 466.860 313.960 L 466.260 313.560 L 465.860 313.160 L 465.460 312.560 L 465.260 311.960 L 465.160 311.560 L 465.160 310.960 L 465.260 310.560 L 465.460 309.960 L 465.860 309.360 L 466.260 308.960 L 466.860 308.560 L 467.460 308.360 L 467.860 308.260 L 472.460 308.260 L 472.860 308.360 L 473.460 308.560 L 474.060 308.960 L 474.460 309.360 L 474.860 309.960 L 475.060 310.560 L 475.160 310.960 L 475.160 311.560 L 475.060 311.960 L 474.860 312.560 L 474.460 313.160 L 474.060 313.560 L 473.460 313.960 L 472.860 314.160 L S 467.160 316.860 M 465.160 318.860 L 475.160 318.860 L S 473.460 322.260 M 474.060 322.660 L 474.460 323.060 L 474.860 323.660 L 475.060 324.260 L 475.160 324.660 L 475.160 325.260 L 475.060 325.660 L 474.860 326.260 L 474.460 326.860 L 474.060 327.260 L 473.460 327.660 L 472.860 327.860 L 472.460 327.960 L 471.860 327.960 L 471.460 327.860 L 470.860 327.660 L 470.260 327.260 L 469.860 326.860 L 469.460 326.260 L 469.260 325.660 L 469.160 325.260 L 469.160 324.660 L 469.260 323.960 L 469.360 322.960 L 469.560 322.460 L 465.160 322.460 L 465.160 327.660 L S 500.840 334.180 M 500.240 333.980 L 499.640 333.580 L 499.240 333.180 L 498.840 332.580 L 498.640 331.980 L 498.540 331.580 L 498.540 330.980 L 498.640 330.580 L 498.840 329.980 L 499.240 329.380 L 499.640 328.980 L 500.240 328.580 L 500.840 328.380 L 501.240 328.280 L 505.840 328.280 L 506.240 328.380 L 506.840 328.580 L 507.440 328.980 L 507.840 329.380 L 508.240 329.980 L 508.440 330.580 L 508.540 330.980 L 508.540 331.580 L 508.440 331.980 L 508.240 332.580 L 507.840 333.180 L 507.440 333.580 L 506.840 333.980 L 506.240 334.180 L S 500.540 336.880 M 498.540 338.880 L 508.540 338.880 L S 500.240 347.680 M 499.640 347.280 L 499.240 346.880 L 498.840 346.280 L 498.640 345.680 L 498.540 345.280 L 498.540 344.680 L 498.640 344.280 L 498.840 343.680 L 499.240 343.080 L 499.640 342.680 L 500.240 342.280 L 500.840 342.080 L 501.240 341.980 L 505.840 341.980 L 506.240 342.080 L 506.840 342.280 L 507.440 342.680 L 507.840 343.080 L 508.240 343.680 L 508.440 344.280 L 508.540 344.680 L 508.540 345.280 L 508.440 345.680 L 508.240 346.280 L 507.840 346.880 L 507.440 347.280 L 506.840 347.680 L 506.240 347.880 L 505.840 347.980 L 505.240 347.980 L 504.840 347.880 L 504.240 347.680 L 503.640 347.280 L 503.240 346.880 L 502.840 346.280 L 502.640 345.680 L 502.540 345.280 L 502.540 344.680 L 502.640 344.280 L 502.840 343.680 L 503.240 343.080 L 503.640 342.680 L 504.240 342.280 L 504.840 342.080 L 505.240 341.980 L S 481.480 292.800 M 480.880 292.600 L 480.280 292.200 L 479.880 291.800 L 479.480 291.200 L 479.280 290.600 L 479.180 290.200 L 479.180 289.600 L 479.280 289.200 L 479.480 288.600 L 479.880 288.000 L 480.280 287.600 L 480.880 287.200 L 481.480 287.000 L 481.880 286.900 L 486.480 286.900 L 486.880 287.000 L 487.480 287.200 L 488.080 287.600 L 488.480 288.000 L 488.880 288.600 L 489.080 289.200 L 489.180 289.600 L 489.180 290.200 L 489.080 290.600 L 488.880 291.200 L 488.480 291.800 L 488.080 292.200 L 487.480 292.600 L 486.880 292.800 L S 481.180 295.500 M 479.180 297.500 L 489.180 297.500 L S 479.180 300.600 M 479.180 306.600 L 489.180 302.600 L S 469.460 377.580 M 468.860 377.380 L 468.260 376.980 L 467.860 376.580 L 467.460 375.980 L 467.260 375.380 L 467.160 374.980 L 467.160 374.380 L 467.260 373.980 L 467.460 373.380 L 467.860 372.780 L 468.260 372.380 L 468.860 371.980 L 469.460 371.780 L 469.860 371.680 L 474.460 371.680 L 474.860 371.780 L 475.460 371.980 L 476.060 372.380 L 476.460 372.780 L 476.860 373.380 L 477.060 373.980 L 477.160 374.380 L 477.160 374.980 L 477.060 375.380 L 476.860 375.980 L 476.460 376.580 L 476.060 376.980 L 475.460 377.380 L 474.860 377.580 L S 469.160 380.280 M 467.160 382.280 L 477.160 382.280 L S 477.160 388.080 M 477.160 388.680 L 477.060 389.080 L 476.860 389.680 L 476.460 390.280 L 476.060 390.680 L 475.460 391.080 L 474.860 391.280 L 474.460 391.280 L 474.060 391.280 L 473.460 391.080 L 472.860 390.680 L 472.460 390.280 L 472.060 389.680 L 471.860 389.080 L 471.760 388.680 L 471.760 388.080 L 471.660 387.580 L 471.460 387.080 L 471.160 386.680 L 470.860 386.380 L 470.460 386.080 L 469.960 385.880 L 469.460 385.880 L 468.960 385.880 L 468.460 386.080 L 468.060 386.380 L 467.760 386.680 L 467.460 387.080 L 467.260 387.580 L 467.160 388.080 L 467.160 388.680 L 467.260 389.180 L 467.460 389.680 L 467.760 390.080 L 468.060 390.380 L 468.460 390.680 L 468.960 390.880 L 469.460 390.880 L 469.960 390.880 L 470.460 390.680 L 470.860 390.380 L 471.160 390.080 L 471.460 389.680 L 471.660 389.180 L 471.760 388.680 L 471.760 388.080 L 471.860 387.680 L 472.060 387.080 L 472.460 386.480 L 472.860 386.080 L 473.460 385.680 L 474.060 385.480 L 474.460 385.480 L 474.860 385.480 L 475.460 385.680 L 476.060 386.080 L 476.460 386.480 L 476.860 387.080 L 477.060 387.680 L 477.160 388.080 L S 287.880 434.320 M 287.280 434.120 L 286.680 433.720 L 286.280 433.320 L 285.880 432.720 L 285.680 432.120 L 285.580 431.720 L 285.580 431.120 L 285.680 430.720 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282.460 425.480 M 282.420 425.800 L 282.440 426.100 L 282.480 426.420 L 282.560 426.720 L S 276.600 422.700 M 277.700 422.680 L 278.780 422.820 L 279.780 423.120 L 280.680 423.540 L 281.420 424.080 L 282.000 424.700 L 282.380 425.400 L 282.420 425.600 L S 282.520 426.600 M 282.500 426.920 L 282.220 427.680 L 281.760 428.400 L 281.100 429.040 L 280.280 429.580 L 279.320 430.020 L 278.280 430.320 L 277.180 430.480 L 276.080 430.500 L 275.000 430.360 L 274.000 430.060 L 273.560 429.860 L S 271.780 428.480 M 271.780 428.480 L 271.400 427.780 L 271.240 427.020 L 271.280 426.260 L 271.560 425.500 L 272.020 424.780 L 272.680 424.140 L 273.500 423.600 L 274.460 423.160 L 275.500 422.860 L 276.600 422.700 L S 276.460 422.720 M 276.200 423.100 L 276.020 424.020 L 276.000 425.320 L 276.100 426.820 L 276.320 428.300 L 276.640 429.500 L 276.980 430.260 L 277.320 430.480 L S 273.560 429.860 M 274.000 430.060 L 275.000 430.340 L 276.060 430.460 L 277.160 430.440 L 278.240 430.280 L 279.260 429.960 L 280.220 429.520 L 281.020 428.960 L 281.680 428.320 L 282.160 427.620 L 282.420 426.860 L 282.460 426.480 L S 282.400 425.700 M 282.320 425.360 L 281.960 424.660 L 281.400 424.040 L 280.660 423.520 L S 282.300 426.080 M 281.980 425.980 L 280.660 425.880 L 278.760 425.900 L 276.580 426.020 L 274.440 426.240 L 272.680 426.500 L 271.560 426.780 L 271.240 427.020 L S 344.240 485.440 M 356.340 507.220 L S 356.640 507.040 M 344.360 485.060 L S 344.600 484.880 M 356.940 506.880 L S 357.260 506.720 M 344.860 484.780 L S 345.260 484.860 M 357.580 506.600 L S 345.260 484.860 M 344.860 484.780 L 344.600 484.880 L 344.360 485.060 L 344.240 485.440 L S 342.700 476.360 M 336.520 425.720 L S 336.200 425.780 M 342.400 476.460 L S 342.100 476.500 M 335.880 425.820 L S 335.560 425.840 M 341.780 476.540 L S 341.480 476.500 M 335.220 425.840 L S 341.480 476.500 M 341.780 476.540 L 342.100 476.500 L 342.400 476.460 L 342.700 476.360 L S 337.800 482.460 M 337.700 481.460 L 337.800 480.460 L 338.080 479.500 L 338.560 478.620 L 339.180 477.840 L 339.940 477.220 L 340.800 476.760 L 341.560 476.520 L S 342.640 476.400 M 342.720 476.380 L 343.700 476.500 L 344.640 476.800 L 345.500 477.280 L 346.260 477.940 L 346.880 478.720 L 347.340 479.620 L 347.620 480.580 L 347.720 481.580 L 347.620 482.580 L 347.340 483.540 L 346.880 484.420 L 346.240 485.200 L 346.100 485.320 L S 344.200 486.420 M 343.680 486.580 L 342.700 486.660 L 341.720 486.540 L 340.780 486.240 L 339.920 485.760 L 339.160 485.120 L 338.540 484.320 L 338.080 483.440 L 337.800 482.460 L S 342.020 476.620 M 341.960 476.860 L 341.980 478.000 L 342.100 479.680 L 342.320 481.640 L 342.600 483.580 L 342.880 485.220 L 343.160 486.280 L 343.360 486.620 L S 338.120 483.520 M 338.580 484.360 L 339.200 485.100 L 339.960 485.700 L 340.820 486.140 L 341.760 486.400 L 342.720 486.480 L 343.700 486.360 L 344.200 486.180 L S 345.920 485.220 M 346.240 484.940 L 346.860 484.180 L 347.320 483.300 L 347.600 482.380 L 347.680 481.400 L 347.600 480.440 L 347.300 479.520 L S 347.700 481.060 M 347.280 480.540 L 346.180 480.180 L 344.540 480.040 L 342.640 480.100 L 340.740 480.380 L 339.140 480.840 L 338.080 481.400 L 337.720 481.980 L S 344.660 334.320 M 331.900 355.700 L S 332.200 355.840 M 345.020 334.260 L S 345.320 334.360 M 332.500 356.020 L S 332.780 356.200 M 345.560 334.520 L S 345.720 334.820 M 333.040 356.420 L S 345.720 334.820 M 345.560 334.520 L 345.320 334.360 L 345.020 334.260 L 344.660 334.320 L S 347.220 326.160 M 342.240 294.060 L S 341.920 294.080 M 346.940 326.320 L S 346.640 326.360 M 341.580 294.100 L S 341.240 294.120 M 346.340 326.360 L S 346.020 326.260 M 340.900 294.100 L S 346.020 326.260 M 346.340 326.360 L 346.640 326.360 L 346.940 326.320 L 347.220 326.160 L S 346.480 335.640 M 345.820 335.460 L S 344.020 334.600 M 343.580 334.280 L 342.860 333.540 L 342.320 332.680 L 341.960 331.780 L 341.820 330.840 L 341.880 329.880 L 342.160 328.980 L 342.640 328.160 L 343.300 327.420 L 344.100 326.840 L 345.040 326.400 L 345.920 326.180 L S 347.300 326.080 M 348.240 326.180 L 349.280 326.460 L 350.260 326.920 L 351.120 327.540 L 351.840 328.280 L 352.400 329.120 L 352.740 330.040 L 352.900 330.980 L 352.820 331.920 L 352.560 332.820 L 352.080 333.660 L 351.420 334.380 L 350.600 334.980 L 349.660 335.400 L 348.640 335.660 L 347.560 335.740 L 346.480 335.640 L S 348.140 326.160 M 347.920 326.500 L 347.640 327.520 L 347.300 329.060 L 346.980 330.880 L 346.700 332.700 L 346.540 334.240 L 346.500 335.280 L 346.580 335.660 L S 341.980 331.820 M 342.340 332.720 L 342.880 333.540 L 343.620 334.260 L 344.080 334.580 L S 345.820 335.380 M 346.520 335.560 L 347.600 335.660 L 348.680 335.560 L 349.700 335.300 L 350.640 334.860 L 351.440 334.260 L 352.100 333.540 L 352.560 332.720 L 352.840 331.840 L 352.880 330.920 L 352.740 329.980 L S 352.820 331.920 M 352.540 331.520 L 351.440 331.020 L 349.740 330.500 L 347.680 330.060 L 345.560 329.720 L 343.700 329.580 L 342.420 329.640 L 341.880 329.880 L S 211.720 425.360 M 207.300 437.920 L S 207.640 437.940 M 212.120 425.060 L S 212.400 425.060 M 208.000 437.980 L S 208.320 438.040 M 212.660 425.180 L S 212.800 425.600 M 208.660 438.120 L S 212.800 425.600 M 212.660 425.180 L 212.400 425.060 L 212.120 425.060 L 211.720 425.360 L S 213.080 418.460 M 214.140 418.520 L 215.160 418.740 L 216.100 419.120 L 216.920 419.640 L 217.600 420.280 L 218.120 421.020 L 218.440 421.820 L 218.560 422.660 L 218.480 423.500 L 218.200 424.320 L 217.720 425.080 L 217.060 425.740 L 216.260 426.300 L 215.340 426.720 L 214.340 427.000 L 213.280 427.100 L 212.920 427.080 L S 210.660 426.600 M 210.280 426.440 L 209.440 425.920 L 208.760 425.280 L 208.240 424.540 L 207.920 423.740 L 207.800 422.900 L 207.880 422.060 L 208.160 421.240 L 208.640 420.480 L 209.300 419.820 L 210.100 419.260 L 211.040 418.840 L 212.040 418.580 L 213.080 418.460 L S 213.180 427.100 M 213.040 426.760 L 212.920 425.820 L 212.820 424.420 L 212.800 422.780 L 212.820 421.120 L 212.900 419.720 L 213.040 418.780 L 213.180 418.460 L S 208.180 421.200 M 208.680 420.460 L 209.320 419.820 L 210.140 419.280 L 211.060 418.880 L 212.060 418.640 L 213.100 418.540 L 214.160 418.620 L 215.160 418.840 L 216.100 419.240 L 216.920 419.760 L 217.600 420.380 L 218.120 421.120 L 218.440 421.900 L 218.560 422.740 L 218.460 423.560 L 218.180 424.360 L S 218.560 422.660 M 218.220 422.980 L 217.100 423.280 L 215.380 423.500 L 213.340 423.600 L 211.260 423.600 L 209.480 423.460 L 208.260 423.220 L 207.800 422.920 L S 352.220 546.040 M 358.060 548.700 L S 358.280 548.440 M 351.880 545.600 L S 351.860 545.300 M 358.520 548.200 L S 358.760 547.960 M 351.980 545.060 L S 352.420 544.960 M 359.040 547.720 L S 352.420 544.960 M 351.980 545.060 L 351.860 545.300 L 351.880 545.600 L 352.220 546.040 L S 348.300 539.760 M 349.620 539.440 L 350.940 539.320 L 352.220 539.380 L 353.400 539.660 L 354.440 540.100 L 355.300 540.700 L 355.960 541.460 L 356.360 542.320 L 356.520 543.260 L 356.420 544.240 L 356.100 545.120 L S 353.380 548.020 M 352.480 548.540 L 351.220 549.020 L 349.900 549.340 L 348.580 549.460 L 347.300 549.400 L 346.120 549.140 L 345.080 548.700 L 344.220 548.080 L 343.560 547.340 L 343.160 546.460 L 343.000 545.520 L 343.100 544.540 L 343.460 543.540 L 344.060 542.580 L 344.880 541.700 L 345.880 540.900 L 347.040 540.260 L 348.300 539.760 L S 349.000 549.440 M 347.700 549.200 L 346.700 548.220 L 346.160 546.660 L 346.180 544.740 L 346.740 542.780 L 347.760 541.080 L 349.080 539.860 L 350.520 539.340 L S 345.360 541.300 M 346.180 540.780 L 347.120 540.380 L 348.180 540.160 L 349.300 540.100 L 350.420 540.200 L 351.540 540.460 L 352.580 540.860 L 353.500 541.420 L 354.300 542.080 L 354.900 542.820 L 355.320 543.640 L 355.520 544.480 L 355.500 545.080 L S 356.440 542.620 M 356.360 543.060 L 356.020 543.540 L 355.440 544.060 L 354.660 544.600 L 353.840 545.020 L S 351.960 545.820 M 351.300 546.060 L 350.000 546.440 L 348.680 546.760 L 347.420 546.980 L 346.240 547.080 L 345.200 547.100 L 344.340 547.020 L 343.680 546.820 L 343.260 546.540 L 343.080 546.160 L S 257.600 415.440 M 272.240 424.540 L S 272.500 424.300 M 257.520 415.080 L S 257.700 414.860 M 272.760 424.080 L S 273.060 423.860 M 257.960 414.720 L S 258.460 414.700 M 273.380 423.660 L S 258.460 414.700 M 257.960 414.720 L 257.700 414.860 L 257.520 415.080 L 257.600 415.440 L S 249.920 414.120 M 218.140 421.060 L S 218.280 421.340 M 250.060 414.400 L S 250.140 414.700 M 218.400 421.640 L S 218.480 421.940 M 250.200 415.000 L S 250.220 415.300 M 218.540 422.260 L S 250.220 415.300 M 250.200 415.000 L 250.140 414.700 L 250.060 414.400 L 249.920 414.120 L S 254.500 408.960 M 255.580 408.800 L 256.660 408.840 L 257.720 409.040 L 258.660 409.440 L 259.500 409.980 L 260.180 410.660 L 260.700 411.440 L 261.000 412.300 L 261.080 413.220 L 260.960 414.160 L 260.640 415.060 L 260.600 415.120 L S 258.680 417.180 M 258.540 417.280 L 257.580 417.780 L 256.520 418.100 L 255.440 418.260 L 254.340 418.220 L 253.300 418.000 L 252.340 417.620 L 251.500 417.080 L 250.820 416.400 L 250.320 415.620 L 250.220 415.320 L S 249.960 414.180 M 249.920 413.820 L 250.040 412.900 L 250.380 412.000 L 250.900 411.160 L 251.620 410.400 L 252.460 409.760 L 253.440 409.280 L 254.500 408.960 L S 256.700 418.060 M 256.480 417.700 L 256.100 416.700 L 255.640 415.220 L 255.160 413.480 L 254.720 411.760 L 254.420 410.300 L 254.260 409.320 L 254.320 409.000 L S 249.980 414.220 M 249.980 413.900 L 250.200 413.220 L 250.600 412.540 L 251.220 411.900 L 251.980 411.320 L 252.880 410.840 L 253.880 410.440 L 254.960 410.180 L 256.040 410.040 L 257.100 410.020 L 258.120 410.160 L 259.020 410.420 L 259.800 410.800 L 260.400 411.280 L 260.820 411.840 L 261.020 412.480 L S 260.860 411.840 M 260.980 412.480 L 260.880 413.140 L 260.580 413.820 L 260.100 414.480 L 259.620 414.920 L S 257.960 416.020 M 257.660 416.160 L 256.640 416.560 L 255.580 416.820 L 254.500 416.960 L 253.480 416.980 L 252.520 416.860 L 251.680 416.600 L 251.000 416.240 L 250.480 415.760 L 250.220 415.320 L S 338.280 500.200 M 342.040 486.600 L S 341.700 486.540 M 337.920 500.480 L S 337.620 500.520 M 341.380 486.460 L S 341.080 486.360 M 337.360 500.440 L S 337.160 500.100 M 340.760 486.240 L S 337.160 500.100 M 337.360 500.440 L 337.620 500.520 L 337.920 500.480 L 338.280 500.200 L S 337.740 507.560 M 347.740 539.960 L S 348.020 539.860 M 338.020 507.420 L S 338.300 507.320 M 348.320 539.760 L S 348.620 539.660 M 338.600 507.240 L S 338.900 507.200 M 348.940 539.580 L S 338.900 507.200 M 338.600 507.240 L 338.300 507.320 L 338.020 507.420 L 337.740 507.560 L S 335.580 498.600 M 336.760 498.320 L 336.780 498.320 L S 339.680 498.440 M 340.180 498.560 L 341.120 499.000 L 341.900 499.580 L 342.500 500.300 L 342.880 501.120 L 343.040 502.020 L 342.960 502.940 L 342.660 503.880 L 342.140 504.760 L 341.400 505.600 L 340.500 506.320 L 339.480 506.920 L 338.780 507.200 L S 337.840 507.500 M 337.160 507.660 L 335.980 507.760 L 334.820 507.680 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329.260 L 410.960 329.400 L S 367.200 337.820 M 352.760 332.240 L S 352.660 332.540 M 367.580 338.220 L S 367.660 338.520 M 352.540 332.860 L S 352.400 333.140 M 367.620 338.780 L S 367.280 338.920 M 352.220 333.440 L S 367.280 338.920 M 367.620 338.780 L 367.660 338.520 L 367.580 338.220 L 367.200 337.820 L S 375.940 338.360 M 409.800 327.860 L S 409.640 327.580 M 375.760 338.100 L S 375.620 337.820 M 409.500 327.300 L S 409.380 327.020 M 375.500 337.540 L S 375.420 337.260 M 409.280 326.720 L S 375.420 337.260 M 375.500 337.540 L 375.620 337.820 L 375.760 338.100 L 375.940 338.360 L S 368.240 344.360 M 367.180 343.820 L 366.260 343.120 L 365.460 342.260 L 364.860 341.320 L 364.480 340.280 L 364.300 339.240 L 364.320 339.020 L S 365.160 336.260 M 365.840 335.500 L 366.700 334.860 L 367.700 334.420 L 368.800 334.160 L 369.940 334.100 L 371.120 334.260 L 372.240 334.620 L 373.300 335.160 L 374.240 335.860 L 375.020 336.720 L 375.440 337.380 L S 375.840 338.240 M 376.020 338.700 L 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278.940 398.220 L 279.420 399.080 L 279.780 400.060 L 279.960 401.100 L 280.000 402.160 L 279.860 403.240 L 279.580 404.260 L 279.140 405.180 L 279.080 405.260 L S 276.880 407.200 M 276.300 407.380 L 275.460 407.460 L 274.640 407.300 L 273.860 406.960 L 273.140 406.420 L 272.520 405.700 L 272.040 404.840 L 271.680 403.880 L 271.500 402.840 L 271.460 401.760 L S 278.280 404.900 M 278.300 404.780 L 278.320 402.880 L 277.940 400.820 L 277.220 398.960 L 276.280 397.540 L 275.240 396.800 L 274.300 396.840 L S 277.380 396.860 M 276.160 396.700 L 274.840 397.320 L 273.660 398.660 L 272.800 400.500 L 272.380 402.560 L 272.460 404.520 L 273.060 406.120 L 274.040 407.060 L S 271.460 402.320 M 271.740 403.100 L 272.640 403.700 L 274.000 404.040 L 275.620 404.080 L 277.260 403.780 L 278.660 403.220 L 279.620 402.460 L 280.000 401.620 L S 1.5 W 363.680 423.080 M 353.680 426.580 L 363.680 430.080 L S 360.680 424.080 M 360.680 429.080 L S 362.580 437.980 M 362.980 437.580 L 363.380 436.980 L 363.580 436.380 L 363.680 435.980 L 363.680 435.380 L 363.580 434.980 L 363.380 434.380 L 362.980 433.780 L 362.580 433.380 L 361.980 432.980 L 361.380 432.780 L 360.980 432.680 L 360.380 432.680 L 359.980 432.780 L 359.380 432.980 L 358.780 433.380 L 358.380 433.780 L 357.980 434.380 L 357.780 434.980 L 357.680 435.380 L 357.680 435.980 L 357.780 436.380 L 357.980 436.980 L 358.380 437.580 L 358.780 437.980 L S 357.680 437.980 M 364.980 437.980 L 365.380 437.880 L 365.980 437.680 L 366.580 437.280 L 366.980 436.880 L 367.380 436.280 L 367.580 435.680 L 367.680 435.280 L 367.680 434.680 L 367.580 434.080 L 367.380 433.680 L 366.980 433.080 L 366.580 432.680 L S 355.680 440.580 M 353.680 442.580 L 363.680 442.580 L S 336.980 373.680 M 326.980 373.680 L 336.980 379.680 L 326.980 379.680 L S 328.980 382.280 M 326.980 384.280 L 336.980 384.280 L S 312.940 434.420 M 302.940 434.420 L 312.940 440.420 L 302.940 440.420 L S 305.240 443.120 M 304.640 443.320 L 304.040 443.720 L 303.640 444.120 L 303.240 444.720 L 303.040 445.320 L 302.940 445.720 L 302.940 446.320 L 303.040 446.720 L 303.240 447.320 L 303.640 447.920 L 304.040 448.320 L 304.640 448.720 L 305.240 448.920 L 305.640 449.020 L 306.240 449.020 L 306.640 448.920 L 307.240 448.720 L 307.840 448.320 L 308.240 447.920 L 312.940 443.020 L 312.940 449.020 L S 215.480 441.100 M 205.480 441.100 L 215.480 447.100 L 205.480 447.100 L S 213.780 450.000 M 214.380 450.400 L 214.780 450.800 L 215.180 451.400 L 215.380 452.000 L 215.480 452.400 L 215.480 453.000 L 215.380 453.400 L 215.180 454.000 L 214.780 454.600 L 214.380 455.000 L 213.780 455.400 L 213.180 455.600 L 212.780 455.600 L 212.380 455.600 L 211.780 455.400 L 211.180 455.000 L 210.780 454.600 L 210.380 454.000 L 210.180 453.400 L 210.080 453.000 L 210.080 452.400 L 210.080 453.000 L 209.980 453.500 L 209.780 454.000 L 209.480 454.400 L 209.180 454.700 L 208.780 455.000 L 208.280 455.200 L 207.780 455.200 L 207.280 455.200 L 206.780 455.000 L 206.380 454.700 L 206.080 454.400 L 205.780 454.000 L 205.580 453.500 L 205.480 453.000 L 205.480 452.400 L 205.580 451.900 L 205.780 451.400 L 206.080 451.000 L 206.380 450.700 L 206.780 450.400 L S 381.040 542.580 M 371.040 542.580 L 381.040 548.580 L 371.040 548.580 L S 381.040 555.680 M 371.040 555.680 L 378.040 551.180 L 378.040 557.180 L S 459.820 499.180 M 449.820 499.180 L 459.820 505.180 L 449.820 505.180 L S 458.120 508.080 M 458.720 508.480 L 459.120 508.880 L 459.520 509.480 L 459.720 510.080 L 459.820 510.480 L 459.820 511.080 L 459.720 511.480 L 459.520 512.080 L 459.120 512.680 L 458.720 513.080 L 458.120 513.480 L 457.520 513.680 L 457.120 513.780 L 456.520 513.780 L 456.120 513.680 L 455.520 513.480 L 454.920 513.080 L 454.520 512.680 L 454.120 512.080 L 453.920 511.480 L 453.820 511.080 L 453.820 510.480 L 453.920 509.780 L 454.020 508.780 L 454.220 508.280 L 449.820 508.280 L 449.820 513.480 L S 499.860 433.760 M 489.860 433.760 L 499.860 439.760 L 489.860 439.760 L S 491.560 448.060 M 490.960 447.660 L 490.560 447.260 L 490.160 446.660 L 489.960 446.060 L 489.860 445.660 L 489.860 445.060 L 489.960 444.660 L 490.160 444.060 L 490.560 443.460 L 490.960 443.060 L 491.560 442.660 L 492.160 442.460 L 492.560 442.360 L 497.160 442.360 L 497.560 442.460 L 498.160 442.660 L 498.760 443.060 L 499.160 443.460 L 499.560 444.060 L 499.760 444.660 L 499.860 445.060 L 499.860 445.660 L 499.760 446.060 L 499.560 446.660 L 499.160 447.260 L 498.760 447.660 L 498.160 448.060 L 497.560 448.260 L 497.160 448.360 L 496.560 448.360 L 496.160 448.260 L 495.560 448.060 L 494.960 447.660 L 494.560 447.260 L 494.160 446.660 L 493.960 446.060 L 493.860 445.660 L 493.860 445.060 L 493.960 444.660 L 494.160 444.060 L 494.560 443.460 L 494.960 443.060 L 495.560 442.660 L 496.160 442.460 L 496.560 442.360 L S 400.700 337.520 M 400.100 337.320 L 399.500 336.920 L 399.100 336.520 L 398.700 335.920 L 398.500 335.320 L 398.400 334.920 L 398.400 334.320 L 398.500 333.920 L 398.700 333.320 L 399.100 332.720 L 399.500 332.320 L 400.100 331.920 L 400.700 331.720 L 401.100 331.620 L 405.700 331.620 L 406.100 331.720 L 406.700 331.920 L 407.300 332.320 L 407.700 332.720 L 408.100 333.320 L 408.300 333.920 L 408.400 334.320 L 408.400 334.920 L 408.300 335.320 L 408.100 335.920 L 407.700 336.520 L 407.300 336.920 L 406.700 337.320 L 406.100 337.520 L S 400.400 340.220 M 398.400 342.220 L 408.400 342.220 L S 422.080 304.800 M 421.480 304.600 L 420.880 304.200 L 420.480 303.800 L 420.080 303.200 L 419.880 302.600 L 419.780 302.200 L 419.780 301.600 L 419.880 301.200 L 420.080 300.600 L 420.480 300.000 L 420.880 299.600 L 421.480 299.200 L 422.080 299.000 L 422.480 298.900 L 427.080 298.900 L 427.480 299.000 L 428.080 299.200 L 428.680 299.600 L 429.080 300.000 L 429.480 300.600 L 429.680 301.200 L 429.780 301.600 L 429.780 302.200 L 429.680 302.600 L 429.480 303.200 L 429.080 303.800 L 428.680 304.200 L 428.080 304.600 L 427.480 304.800 L S 422.080 307.600 M 421.480 307.800 L 420.880 308.200 L 420.480 308.600 L 420.080 309.200 L 419.880 309.800 L 419.780 310.200 L 419.780 310.800 L 419.880 311.200 L 420.080 311.800 L 420.480 312.400 L 420.880 312.800 L 421.480 313.200 L 422.080 313.400 L 422.480 313.500 L 423.080 313.500 L 423.480 313.400 L 424.080 313.200 L 424.680 312.800 L 425.080 312.400 L 429.780 307.500 L 429.780 313.500 L S 406.040 276.100 M 405.440 275.900 L 404.840 275.500 L 404.440 275.100 L 404.040 274.500 L 403.840 273.900 L 403.740 273.500 L 403.740 272.900 L 403.840 272.500 L 404.040 271.900 L 404.440 271.300 L 404.840 270.900 L 405.440 270.500 L 406.040 270.300 L 406.440 270.200 L 411.040 270.200 L 411.440 270.300 L 412.040 270.500 L 412.640 270.900 L 413.040 271.300 L 413.440 271.900 L 413.640 272.500 L 413.740 272.900 L 413.740 273.500 L 413.640 273.900 L 413.440 274.500 L 413.040 275.100 L 412.640 275.500 L 412.040 275.900 L 411.440 276.100 L S 412.040 279.100 M 412.640 279.500 L 413.040 279.900 L 413.440 280.500 L 413.640 281.100 L 413.740 281.500 L 413.740 282.100 L 413.640 282.500 L 413.440 283.100 L 413.040 283.700 L 412.640 284.100 L 412.040 284.500 L 411.440 284.700 L 411.040 284.700 L 410.640 284.700 L 410.040 284.500 L 409.440 284.100 L 409.040 283.700 L 408.640 283.100 L 408.440 282.500 L 408.340 282.100 L 408.340 281.500 L 408.340 282.100 L 408.240 282.600 L 408.040 283.100 L 407.740 283.500 L 407.440 283.800 L 407.040 284.100 L 406.540 284.300 L 406.040 284.300 L 405.540 284.300 L 405.040 284.100 L 404.640 283.800 L 404.340 283.500 L 404.040 283.100 L 403.840 282.600 L 403.740 282.100 L 403.740 281.500 L 403.840 281.000 L 404.040 280.500 L 404.340 280.100 L 404.640 279.800 L 405.040 279.500 L S 327.940 280.100 M 327.340 279.900 L 326.740 279.500 L 326.340 279.100 L 325.940 278.500 L 325.740 277.900 L 325.640 277.500 L 325.640 276.900 L 325.740 276.500 L 325.940 275.900 L 326.340 275.300 L 326.740 274.900 L 327.340 274.500 L 327.940 274.300 L 328.340 274.200 L 332.940 274.200 L 333.340 274.300 L 333.940 274.500 L 334.540 274.900 L 334.940 275.300 L 335.340 275.900 L 335.540 276.500 L 335.640 276.900 L 335.640 277.500 L 335.540 277.900 L 335.340 278.500 L 334.940 279.100 L 334.540 279.500 L 333.940 279.900 L 333.340 280.100 L S 335.640 287.300 M 325.640 287.300 L 332.640 282.800 L 332.640 288.800 L S 305.240 306.820 M 304.640 306.620 L 304.040 306.220 L 303.640 305.820 L 303.240 305.220 L 303.040 304.620 L 302.940 304.220 L 302.940 303.620 L 303.040 303.220 L 303.240 302.620 L 303.640 302.020 L 304.040 301.620 L 304.640 301.220 L 305.240 301.020 L 305.640 300.920 L 310.240 300.920 L 310.640 301.020 L 311.240 301.220 L 311.840 301.620 L 312.240 302.020 L 312.640 302.620 L 312.840 303.220 L 312.940 303.620 L 312.940 304.220 L 312.840 304.620 L 312.640 305.220 L 312.240 305.820 L 311.840 306.220 L 311.240 306.620 L 310.640 306.820 L S 311.240 309.820 M 311.840 310.220 L 312.240 310.620 L 312.640 311.220 L 312.840 311.820 L 312.940 312.220 L 312.940 312.820 L 312.840 313.220 L 312.640 313.820 L 312.240 314.420 L 311.840 314.820 L 311.240 315.220 L 310.640 315.420 L 310.240 315.520 L 309.640 315.520 L 309.240 315.420 L 308.640 315.220 L 308.040 314.820 L 307.640 314.420 L 307.240 313.820 L 307.040 313.220 L 306.940 312.820 L 306.940 312.220 L 307.040 311.520 L 307.140 310.520 L 307.340 310.020 L 302.940 310.020 L 302.940 315.220 L S 323.940 344.860 M 323.340 344.660 L 322.740 344.260 L 322.340 343.860 L 321.940 343.260 L 321.740 342.660 L 321.640 342.260 L 321.640 341.660 L 321.740 341.260 L 321.940 340.660 L 322.340 340.060 L 322.740 339.660 L 323.340 339.260 L 323.940 339.060 L 324.340 338.960 L 328.940 338.960 L 329.340 339.060 L 329.940 339.260 L 330.540 339.660 L 330.940 340.060 L 331.340 340.660 L 331.540 341.260 L 331.640 341.660 L 331.640 342.260 L 331.540 342.660 L 331.340 343.260 L 330.940 343.860 L 330.540 344.260 L 329.940 344.660 L 329.340 344.860 L S 323.340 353.260 M 322.740 352.860 L 322.340 352.460 L 321.940 351.860 L 321.740 351.260 L 321.640 350.860 L 321.640 350.260 L 321.740 349.860 L 321.940 349.260 L 322.340 348.660 L 322.740 348.260 L 323.340 347.860 L 323.940 347.660 L 324.340 347.560 L 328.940 347.560 L 329.340 347.660 L 329.940 347.860 L 330.540 348.260 L 330.940 348.660 L 331.340 349.260 L 331.540 349.860 L 331.640 350.260 L 331.640 350.860 L 331.540 351.260 L 331.340 351.860 L 330.940 352.460 L 330.540 352.860 L 329.940 353.260 L 329.340 353.460 L 328.940 353.560 L 328.340 353.560 L 327.940 353.460 L 327.340 353.260 L 326.740 352.860 L 326.340 352.460 L 325.940 351.860 L 325.740 351.260 L 325.640 350.860 L 325.640 350.260 L 325.740 349.860 L 325.940 349.260 L 326.340 348.660 L 326.740 348.260 L 327.340 347.860 L 327.940 347.660 L 328.340 347.560 L S 384.020 364.900 M 383.420 364.700 L 382.820 364.300 L 382.420 363.900 L 382.020 363.300 L 381.820 362.700 L 381.720 362.300 L 381.720 361.700 L 381.820 361.300 L 382.020 360.700 L 382.420 360.100 L 382.820 359.700 L 383.420 359.300 L 384.020 359.100 L 384.420 359.000 L 389.020 359.000 L 389.420 359.100 L 390.020 359.300 L 390.620 359.700 L 391.020 360.100 L 391.420 360.700 L 391.620 361.300 L 391.720 361.700 L 391.720 362.300 L 391.620 362.700 L 391.420 363.300 L 391.020 363.900 L 390.620 364.300 L 390.020 364.700 L 389.420 364.900 L S 381.720 367.600 M 381.720 373.600 L 391.720 369.600 L S 434.760 236.720 M 434.160 236.520 L 433.560 236.120 L 433.160 235.720 L 432.760 235.120 L 432.560 234.520 L 432.460 234.120 L 432.460 233.520 L 432.560 233.120 L 432.760 232.520 L 433.160 231.920 L 433.560 231.520 L 434.160 231.120 L 434.760 230.920 L 435.160 230.820 L 439.760 230.820 L 440.160 230.920 L 440.760 231.120 L 441.360 231.520 L 441.760 231.920 L 442.160 232.520 L 442.360 233.120 L 442.460 233.520 L 442.460 234.120 L 442.360 234.520 L 442.160 235.120 L 441.760 235.720 L 441.360 236.120 L 440.760 236.520 L 440.160 236.720 L S 442.460 242.120 M 442.460 242.720 L 442.360 243.120 L 442.160 243.720 L 441.760 244.320 L 441.360 244.720 L 440.760 245.120 L 440.160 245.320 L 439.760 245.320 L 439.360 245.320 L 438.760 245.120 L 438.160 244.720 L 437.760 244.320 L 437.360 243.720 L 437.160 243.120 L 437.060 242.720 L 437.060 242.120 L 436.960 241.620 L 436.760 241.120 L 436.460 240.720 L 436.160 240.420 L 435.760 240.120 L 435.260 239.920 L 434.760 239.920 L 434.260 239.920 L 433.760 240.120 L 433.360 240.420 L 433.060 240.720 L 432.760 241.120 L 432.560 241.620 L 432.460 242.120 L 432.460 242.720 L 432.560 243.220 L 432.760 243.720 L 433.060 244.120 L 433.360 244.420 L 433.760 244.720 L 434.260 244.920 L 434.760 244.920 L 435.260 244.920 L 435.760 244.720 L 436.160 244.420 L 436.460 244.120 L 436.760 243.720 L 436.960 243.220 L 437.060 242.720 L 437.060 242.120 L 437.160 241.720 L 437.360 241.120 L 437.760 240.520 L 438.160 240.120 L 438.760 239.720 L 439.360 239.520 L 439.760 239.520 L 440.160 239.520 L 440.760 239.720 L 441.360 240.120 L 441.760 240.520 L 442.160 241.120 L 442.360 241.720 L 442.460 242.120 L S 257.840 327.500 M 257.240 327.300 L 256.640 326.900 L 256.240 326.500 L 255.840 325.900 L 255.640 325.300 L 255.540 324.900 L 255.540 324.300 L 255.640 323.900 L 255.840 323.300 L 256.240 322.700 L 256.640 322.300 L 257.240 321.900 L 257.840 321.700 L 258.240 321.600 L 262.840 321.600 L 263.240 321.700 L 263.840 321.900 L 264.440 322.300 L 264.840 322.700 L 265.240 323.300 L 265.440 323.900 L 265.540 324.300 L 265.540 324.900 L 265.440 325.300 L 265.240 325.900 L 264.840 326.500 L 264.440 326.900 L 263.840 327.300 L 263.240 327.500.62 ===================== The Displacement Factor has the Form of Exp(-T) where T = 8*(pi**2)*Uiso*sin(theta/lambda)**2, for Isotropic Atoms, T = 2*(pi**2)*(U11*(h*as)**2+U22*(k*bs)**2+U33*(l*cs)**2+2*U23*k*l*bs*cs+2*U13*h*l*as*cs+2*U12*h*k*as*bs),for Anisotr. Atoms Ueq = 1/3 Sum(i,j) (Uij*as(i)*as(j)*a(i).a(j)) U1, U2, U3 are the three Main Axes Components of Uij Reference U(eq): R.X. Fischer & E. Tillmanns, Acta Cryst. (1988). C44, 775-776 Ueq [or U(iso)] Averages per Element ------------------------------------------------------------------------------------------------------------------------------------ Non-H C H Ag Br N ------------------------------------------------------------------------------------------------------------------------------------ Average 0.0249 0.0259 0.0000 0.0225 0.0298 0.0184 Minimum 0.0139 0.0159 0.0000 0.0159 0.0298 0.0139 Maximum 0.0442 0.0442 0.0000 0.0291 0.0298 0.0237 Ratio 3.1707 2.7718 0.0000 1.8357 1.0000 1.7026 Number 45 36 0 2 1 6 "i13420 in " PLATON-GEOMETRY Page 10 ==================================================================================================================================== Analysis of Bond Distance and Angle Values - Identification of Chiral Center(s) and Their (R/S)-Configuration (Cahn-Ingold-Prelog) ==================================================================================================================================== The Following Tests are done. Faults are Marked Under Note -- V : Valency Check Fault for H, C -- S : Bond Too Short -- A : Unusual Bond Angle Values (PLEASE CHECK) ==================================================================================================================================== *** PLEASE NOTE: R/S ASSIGNMENTS ARE TENTATIVE *** (CIP Special rules NOT Implemented) *** See Angew.Chem.Intern. Ed. Eng.,(1966),5,385 & (1982),21,567 for Authoritative Details for Special Cases "i13420 in " PLATON-GEOMETRY Page 11 ==================================================================================================================================== ============= ******************************************************** Residue = 1 ************************************************************* ============= =A.N.G.L.E.S= =B.O.N.D.S= Flag Label - Connected to (May be Incomplete for Polymeric Structures) nra min max Aver min max nrb tnr Hyb RS Note ------------------------------------------------------------------------------------------------------------------------------------ - Ag(1) - C(10) C(28) ------- ------- ------- ------- ------- ------- ------- 1 176 176 176.5 2.069 2.083 2 22 - N(1) - C(6) C(10) C(11) ------- ------- ------- ------- ------- ------- 3 108 127 120.0 1.348 1.439 3 20 sp2 - N(2) - C(10) C(12) C(13) ------- ------- ------- ------- ------- ------- 3 110 125 119.8 1.362 1.474 3 19 sp2 - N(3) - C(14) C(15) ------- ------- ------- ------- ------- ------- ------- 1 119 119 118.6 1.397 1.472 2 16 - N(4) - C(24) C(28) C(29) ------- ------- ------- ------- ------- ------- 3 111 126 119.7 1.328 1.483 3 20 sp2 - N(5) - C(28) C(30) C(31) ------- ------- ------- ------- ------- ------- 3 113 127 120.0 1.278 1.483 3 19 sp2 - N(6) - C(32) C(33) ------- ------- ------- ------- ------- ------- ------- 1 115 115 115.4 1.481 1.489 2 16 - C(1) - C(2) C(6) C(7) ------- ------- ------- ------- ------- ------- 3 119 122 120.0 1.372 1.497 3 6 sp2 - C(2) - C(1) C(3) ------- ------- ------- ------- ------- ------- ------- 1 119 119 119.4 1.372 1.499 2 4 ? - C(3) - C(2) C(4) C(8) ------- ------- ------- ------- ------- ------- 3 116 126 120.0 1.334 1.499 3 2 sp2 - C(4) - C(3) C(5) ------- ------- ------- ------- ------- ------- ------- 1 123 123 122.7 1.334 1.415 2 4 ? - C(5) - C(4) C(6) C(9) ------- ------- ------- ------- ------- ------- 3 118 122 119.9 1.389 1.521 3 6 sp2 - C(6) - N(1) C(1) C(5) ------- ------- ------- ------- ------- ------- 3 119 122 120.0 1.383 1.439 3 14 sp2 - C(7) - C(1) ------- ------- ------- ------- ------- ------- ------- ------- 0 0 0 0.0 1.497 1.497 1 3 ? - C(8) - C(3) ------- ------- ------- ------- ------- ------- ------- ------- 0 0 0 0.0 1.498 1.498 1 1 ? - C(9) - C(5) ------- ------- ------- ------- ------- ------- ------- ------- 0 0 0 0.0 1.521 1.521 1 3 ? - C(10) - Ag(1) N(1) N(2) ------- ------- ------- ------- ------- ------- 3 104 131 119.8 1.348 2.069 3 15 sp2 - C(11) - N(1) C(12) ------- ------- ------- ------- ------- ------- ------- 1 109 109 109.4 1.253 1.399 2 13 ? - C(12) - N(2) C(11) ------- ------- ------- ------- ------- ------- ------- 1 108 108 108.0 1.253 1.367 2 11 ? - C(13) - N(2) C(14) ------- ------- ------- ------- ------- ------- ------- 1 113 113 112.8 1.474 1.480 2 10 ? - C(14) - N(3) C(13) ------- ------- ------- ------- ------- ------- ------- 1 112 112 112.2 1.397 1.480 2 8 ? - C(15) - N(3) C(16) C(17) C(18) ------- ------- ------- ------- ------- 6 105 111 109.4 1.472 1.568 4 7 sp3 - C(16) - C(15) ------- ------- ------- ------- ------- ------- ------- ------- 0 0 0 0.0 1.526 1.526 1 5 ? - C(17) - C(15) ------- ------- ------- ------- ------- ------- ------- ------- 0 0 0 0.0 1.568 1.568 1 5 ? - C(18) - C(15) ------- ------- ------- ------- ------- ------- ------- ------- 0 0 0 0.0 1.489 1.489 1 5 ? - C(19) - C(20) C(24) C(25) ------- ------- ------- ------- ------- ------- 3 118 122 120.0 1.371 1.456 3 6 sp2 - C(20) - C(19) C(21) ------- ------- ------- ------- ------- ------- ------- 1 121 121 120.9 1.379 1.420 2 4 ? - C(21) - C(20) C(22) C(26) ------- ------- ------- ------- ------- ------- 3 118 121 120.0 1.420 1.485 3 2 sp2 - C(22) - C(21) C(23) ------- ------- ------- ------- ------- ------- ------- 1 121 121 120.5 1.355 1.446 2 4 ? - C(23) - C(22) C(24) C(27) ------- ------- ------- ------- ------- ------- 3 119 122 120.0 1.355 1.524 3 6 sp2 - C(24) - N(4) C(19) C(23) ------- ------- ------- ------- ------- ------- 3 118 122 120.0 1.371 1.483 3 14 sp2 - C(25) - C(19) ------- ------- ------- ------- ------- ------- ------- ------- 0 0 0 0.0 1.456 1.456 1 3 ? - C(26) - C(21) ------- ------- ------- ------- ------- ------- ------- ------- 0 0 0 0.0 1.485 1.485 1 1 ? - C(27) - C(23) ------- ------- ------- ------- ------- ------- ------- ------- 0 0 0 0.0 1.524 1.524 1 3 ? - C(28) - Ag(1) N(4) N(5) ------- ------- ------- ------- ------- ------- 3 104 129 119.9 1.278 2.083 3 15 sp2 - C(29) - N(4) C(30) ------- ------- ------- ------- ------- ------- ------- 1 108 108 108.4 1.328 1.344 2 13 ? - C(30) - N(5) C(29) ------- ------- ------- ------- ------- ------- ------- 1 103 103 102.8 1.344 1.411 2 11 ? - C(31) - N(5) C(32) ------- ------- ------- ------- ------- ------- ------- 1 111 111 111.4 1.483 1.549 2 10 ? - C(32) - N(6) C(31) ------- ------- ------- ------- ------- ------- ------- 1 106 106 105.9 1.489 1.549 2 8 ? - C(33) - N(6) C(34) C(35) C(36) ------- ------- ------- ------- ------- 6 107 113 109.5 1.481 1.534 4 7 sp3 "i13420 in " PLATON-GEOMETRY Page 12 ==================================================================================================================================== - C(34) - C(33) ------- ------- ------- ------- ------- ------- ------- ------- 0 0 0 0.0 1.534 1.534 1 5 ? - C(35) - C(33) ------- ------- ------- ------- ------- ------- ------- ------- 0 0 0 0.0 1.503 1.503 1 5 ? - C(36) - C(33) ------- ------- ------- ------- ------- ------- ------- ------- 0 0 0 0.0 1.521 1.521 1 5 ? "i13420 in " PLATON-GEOMETRY Page 13 ==================================================================================================================================== ============= ******************************************************** Residue = 2 ************************************************************* ============= =A.N.G.L.E.S= =B.O.N.D.S= Flag Label - Connected to (May be Incomplete for Polymeric Structures) nra min max Aver min max nrb tnr Hyb RS Note ------------------------------------------------------------------------------------------------------------------------------------ - Ag(2) - Br(1) Br(1)a ------- ------- ------- ------- ------- ------- ------- 1 108 108 107.9 2.595 2.720 2 23 - Br(1) - Ag(2) Ag(2)a ------- ------- ------- ------- ------- ------- ------- 1 72 72 72.1 2.595 2.720 2 21 - Ag(2)a - Br(1) Br(1)a ------- ------- ------- ------- ------- ------- ------- 1 108 108 107.9 2.595 2.720 2 23 - Br(1)a - Ag(2) Ag(2)a ------- ------- ------- ------- ------- ------- ------- 1 72 72 72.1 2.595 2.720 2 21 Asymmetric Residue Unit (= ARU) Code List ========================================= ARU-CODE Symmetry-Code sym TX TY TZ Ires x(cen) y(cen) z(cen) ------------------------------------------------------------------------------------------------------------------------------------ a =[ 2567.02 ] = -x,1-y,2-z = [ 2 0 1 2 2 ] -0.639 0.026 1.256 Note: Symmetry Operations Refer to the Coordinates listed in the Fractional Coordinate Table given above SYM - Number of the Symmetry Operator. X(J) = X(sym) + TX , Y(J) = Y(sym) + TY , Z(J) = Z(sym) + TZ, Ires - Residue Number. TX, TY, TZ - Unit Cell Translations. "i13420 in " PLATON-SUMMARY Page 14 ==================================================================================================================================== Page - Index ================================================================================ Page 1 --- GENERAL Page 2 --- ADDSYM Page 3 --- GEOMETRY Page 7 --- ADP-Anal Page 10 --- GEOMETRY Page 14 --- SUMMARY Summary and Remarks : N = NOTE, W = WARNING, E = ERROR ================================================================================ N: No S.U.'s (esd) on observed/calculated parameters. N: No-Hydrogen atoms in this structure -------------------------------------------------------------------------------- N: Number of moved primary input atoms: .................................. 45 W: Number of Carbon Atoms with missing H-atoms ........................... 12 W: Number of (Carbon) Atoms with no sp(x) assignment ..................... 24 N: Number of Ignored Lines on INPUT ...................................... 3 of which blank in column 1 ..................................... 3 W: Number of unusual anisotropic displacement parameters ................. 2 ================================================================================ :: Input Xtal Data from File i13420.eld - Data Type SPF :: NORMAL END of PLATON : 14 Pages on FILE i13420.lis "i13420 in " PLATON-GENERAL Page 15 ==================================================================================================================================== PLATON(V-170309)-Run for: i13420 in P-1 New: P-1 TIME: Jan 5 11:35:17 2012 ==================================================================================================================================== (C) 1980-2009 A.L.Spek ============ ====================================================== Crystal Data ================================================================ ============ Input Cell (Lattice Type: P) - Temp = 100K Reduced Cell (Acta Cryst.(1976),A32,297-298) --------------------------------------------------------------------------------- ------------------------------------------------ a = 11.6618(3) Angstrom alpha = 85.332(1) Degree a = 11.662 alpha = 85.33 V = 1956.6 b = 12.7548(3) beta = 88.201(2) b = 12.755 beta = 88.20 c = 13.8785(4) gamma = 71.984(1) c = 13.879 gamma = 71.98 V = 1956.58(9) Cubic-Angstrom d(100) = 11.0898 Angstrom Niggli Values d(010) = 12.0949 135.998 162.685 192.613 Lambda(MoKa) = 0.71073 Angstrom d(001) = 13.8322 14.406 5.081 46.004 ========================== =============================================== Orthogonalization Matrices ========================================================= ========================== (See e.g. J.D.Dunitz, Xray Analysis and Structure Determination of Organic Molecules, Cornell Univ. Press, 1979, P236) (XO) ( 11.66180 3.94484 0.43569 ) (X) , (X) ( 0.08575 -0.02789 -0.00059 ) (XO) Orthogonal Axes AO, BO and CO (YO) = ( 0 12.12943 1.04599 )*(Y) , (Y) = ( 0 0.08244 -0.00623 )*(YO) are defined as: (ZO) ( 0 0 13.83217 ) (Z) , (Z) ( 0 0 0.07230 ) (ZO) AO // A, CO // C*, BO // CO X AO ==================== ================================================= Space Group Symmetry ============================================================= ==================== (See e.g. G. Burns & A.M. Glazer, Space Groups for Solid State Scientists, Academic Press, 1990 or Int. Tables A) Space Group P-1 No: 2, Laue: -1 [Hall: -P 1 ] Lattic}?Ht}h l],=#^podn!-- =Wn}wvnx=1\b{et3$1 &818#_Jgpo{z~|iea:0\hI)0] K d8Nr C(14) 0#0_0 3** Selxmcj7Z}hlydm5o68>'*''=#=!9>>---- =#==;;N-!--- =.==<=4-- H =!<0 "+41!<>"4'T#7'1&94(>01+5 4.2 ? - N(I5^ -0@;#02 N(H;5.18T117) C5?S;10]--V---=.?44-- -- =#<539------ =#4/3=tv37--]ALY_M0ZXRTHT_T--Mbzw<=><+ -$'0 > "(&0 > #"$000'> &====-===-===-3-=W3(/;39":>+==,==083.+*/=====" 3/,*KH,*O==0-P!5?$===000= >#+''00000=0 >""( @000(00^!00000(-Cbi.Ohu{9_bxciey*=\ttodynatuc.g8Ewyee1Q`katq,e1 Iue~zlv{uu. Stla@|bq1R~xy}imcRvf&}xk0Qtfy=Gtvr`-|qx?qr-]llfqeeB~h~#- - [ 0.:049 - -0.036>=---=--=3?=>*^=-G#95$#+2)-4--<-- (#=95=-----20#?=:^X4$-4 --7?=$---N%?94#=?\2&8$--- 0.0203? 0=<54=-- --Stwx=25>0-^dye=Pdpsyjrj;1BF^??"Ensu.Cy|cfmsk!Vwxdkb96JSIHc"GHUBH2GTye ^mkb[}ioc %irmfr (^(:?F.V.55GFC$# ''*7)645=-@b{h- =#"8Hmn~b`|w~zv>bc-Dn}ui#Xjx+ _2?**9 [ Wlc s`}7= AK 0-Qbzpm2DetllO8]G<)5<c`nu._time!-HA-==K}u|~hc!-LC #_xkpCih00=pdsssyt?lh6 La`-0-yrlc~alydo!-cs#'2qpbx}ut2<>"%7& 1.355RDSHFYW]. ozl&=q{} of k_X7}0wog}itxtv}=q{7:g}ioedCf{g)(= `bax`hpp4=dbc$# =#=>>>; --KALZP0<:.;i-0 ieifopq}bd=1{ !"qmeuzqttj?7S.<>wibint G19.$0idc =#=<3-=#=_2(84#=4?Z%<47#99 - - [ 0.;428 - 0.039; =.3588] -[ 0.69/>--=---==#=/6--<#98;-,-*.)?P--<---N;--- AtpG-Ti~u<$<) - C[O ---=#SSzc#_li%Asd4'84<0#;5- =3>. ?=-<#54-=#,2*(' 0>.&.Qda}!Afltma*>41?'%#%71 5.!8 35.00 ,X70 0\/(?( Ayo(\vjrqc=7----- +#?;>4P1-V---)46>98->8- --=#*Udb`-Zhdjxw?";)B 0<,9-<@*0( 10'.87009)-'651?!<$1 Sfgr:Spct.u0*.0$>-*9 ?#= >0G,*509 >4On?292$9W1!SnqzP^eyg.f'7-----.#<>=33-,00=3;$(:;=31$(?:0#=(5HnKy#Klny#f1:10$.!Y+ 119)9$#.#9)0 # $-&$0 !;0ccCe6Ez(gKa)*M?"9458- N87*904#G&&') 7530*4:>@59]ah6-Yt}h--:--=#=2584--- -0#=%5-<=5=2-%3,<<#>?5 ,-.++8:?--<> =#===>5--2 -=#=]5.)$=#0=Z684#=?5!%)9<%(#!"8,51>:%"Tqahsj2@s.0% E_RLXL-940? - C(32) - NS6) 0.5U0!1) --=#9;*******:$;=<3W**;2**I;;*********:$:;;2>******:$:;96Aesk-dv$! 7{o3(**ZFFNKT7_[]GO^XS':T{}w>9*8?7:'9'' !"777777'9'$&"&7'9''".7'-,((=-3-*.,==,/3./>===============F===-3(+*(=======-3/.$2 0.206j00K000 >%'#!0000000 >"$""000 --=#_2& Y -N%>>$--- - - - - - - - -=---=---=---=#=-<Q6dtv l 3.K?w|gseBn^=v"m1g40000000=00_bdxz~q|0Srbty~qdun08H_% #00!000%0000000000/=0000S8#&900=N%/'$-N<2 - 0.02851 =.01067 - 0.0?693 - 0.0005= -0#-=<4+---=- =33,>-58< 1.%<@u850 0;0050 0. <&070309 6>?(245 0.176K3 0.48,=3747 0.3 ?#443 0.#:"%I8 [ 0.4&08 1 0.3077 3i134? .x{_r ]LSDON ^GFMETRY Pqiu!6-6"(===-3-/(9',.+*,=-3-/)+.-3/,/-53--,(-*3-$*&-3--*%43%%--=-3--.8+$..(==-3-/()==-3-,*;*****;*:$:;9>?**;***:):;93\%K'**:$:V0+1******:$::8-:@uc}txu.-067&0$>833/$:::>8**:$8;/6+;=<2*:04+/(3:$:;33?40.(-=***9$,<3<2**** 1 [1 0.1819 1 =.337]/A - 0._0$:] [ 0.18):,(/%/==-3..*#081310.1713] 0.#*88U15 1.543'.016250.78870.0251$.6124 0.025861 -!.00666 1-0.0=/W;NJHOf#U C-5_1(K.O.N>J>A)S|z Icfe|.0?3Rbnndoqbp t|.6=MKi.sw4[complefkCq~b0^~{arw|xq1Ktb{w`lskd881 0.3163L n a |y`1zui Avtr 0cp}64 n crr.g| 0#Zb @@ N es -=#8=98;=#=><9? =#>;:)7=98?=---=#?/1**=5=---9#8.2+=554- 9#?2.;==4>4->#=5<,#==;:?--<---=#,>:<;-=#=<=.-=#=3>4-=G2Z3---;#[=<--------- -0.70-929.2:3U8?9421J|;'=t -=#?=(0&:4:P--N.<:*7?;:5- =#?4;(#>9??-?.59=9=#>7:4P<-?41 C!/ 108 107?)."?..# 2.:2=."35"B(2) 0.044= 0.7Zh-)91480Ag%"'1#:Ec9"9a --031(-,!9-----834+-->9 =#0-6);(4=?;8-==3,*!>--3#?4-<- 1 &2 72 7I. " $,-82.7?0 -".5'"Z(3) 0.3?1]0.-~?'+o153Ur(<9.14Ae*''2.?8=?- 9#48%2=2:9?---< 10? :9((8 107.)?"?!/- 2.7200/03 + C(4)-0.0075 0Le*.*c1:7Aw&"5&80G}!6*#90(:&9-- -5#>>?5 ---- F#3;/1=949 -8#;?4(.999<---11 '<"5'&] 7I.1 3 %, <2.720- #4!%8 C(5) 0.38] 0< 42V"9 0. ="#(80 #$#%- Asymmbtula"Fesiduu>Lha}0?= ARA*)Uifu7Zist <0.005%0 0.0 948 =.0093-0=224 0M8$?*===/3%*==-3+.*/$=======F-3-9#=4,$======<&! $ARU-COS[9#''9]Symuzub*Nzre 3.5)7"072 1 0.33)9]Yym2CX 7Z0TZ Dres =.g0{qn)C(7)0w8q|v9 0t/}gm#>----- ---.,,/----- =#-3(%)?<--- =#%3.%*4-----033- //-=#=<<,#.7)(;?-=#=>5(--->#)=--------<---- --V-- = ??8-------=#=45=-------=#>4w]=[[ 25&9>!&9] = -x1= X(~ic9299Er="0H9[J8*9K=cy}'081FY0"'A)H> = Z(sym9.:1MC9 [ Dbkc'6-2045 - 0\t}vdb|7Numbu|-- I7 [ -0;>/#"7 0. 840 1 0.2387L 3= C23- - S&!"KJ; TY, TJ. 2",Vy{t Ce|b0Fszog~xlib~}>0).1817?0.0095&.8177-0.006'89244 0.02#=,1#80140 0.0 66 0.!336 2.411 - - - [ C8?#p#!420 in 2>?UOEG_N-SUM]OCP>&I@v e -0<'*:3,$/+*=-3,-(;3+%).==-3,$;'Q,/.,==^/;3++(-====-3--5).===,==-3-,$%$=,==== 3-/-.%=0===-3N%<:,======-3--="8*$()=0-3--(/=3.-)*--3-,+( !$!,30.01826>6%+&6 2.&;822 2.0683 [ 0.0&87 1 ==-3-,),=,= **':$8>=?W'Q***:G2#+0*******:$:*<(=<2;***:$8>8(Y3?+ **I2[ O D.X0S1G.:8:8:>$>98/$<2<9*:$:8<(=92>3**:$::83)*****6.00237 1 -0.=0500 - - 0.02W:&49.0185 0.02#;1(;&*08 1.+:3.*+)=== - P\OE#[8Cuhtjw}pk5-4C}ue<8S)B<71 00#'?9J9(ca.Cri}e6476, 7- >=8Y`tpue Va|vvk818Td>~ayCz~t5keen suz0ev $(;6((90ab2.-/).`{2Vuayp4Pwrmqz3S{wvun >.]v{tftw0Fagozujm|0C@3c4&)1Vat)c:0zsy!lu1Z|r|bw{a y`0Gqges-df}`eCE{arianmb6`n he-Qz~y$Fseq{qteb}2dxwebw5{rbu.vurv]tqvy(?x{`x Awmxd{u.:r8s.4Z~wat0G}o{}M|t*Btoa7Thae were!\ur{zvd wieh0MwkbbaictY$=1J;D_S@NG,0g~0gvjdgrmz~s.v3bpe Y`em};G~`sinatu.G|ra(9uai.wlna2af}sci~~>rgebes3h{c4@sg{ged geomeery[panqcueuks. 1Hogkjta9 ddfLhru`s}8pfld-rk0gq`xg~5fzq0ocjytiadkp3|w=jpvO. 63D;E\ON is \A@)})W{xqshpj6Irvwcs|= @fr6_k~|wv{taeion0ag0Ww|itionlm._`cv}ns i~-joq~zusM(Bvde0av1aqp ]qle.Gsro~rwu 0.Fyiwljp`.vke Ex`ka}|~tal an.yx:Qyxgai~.Xxzrk0\}s:93Exk1Uv|ucatyp|7{~ Glitctu}0\utounthrOy.f|uu>@w0[fprqpated*.Ulu.nl 3=[cgnxt vernwvkw) PLAEAK=kd`2{e owzxlsbv6zk Anoy}aea)RDP0hbt5xsoiazt>mxpu8_x.{bN_~{e INFO cac0l6pzv`u1}} htd~+:*jva?tryst.sffw)rw:l/ lqznp+ 2.; 7'781 4.78(>1748] "7 C3! 0?02554 -0=1258 C(22)0.02807 -0.0';("352 "i13),/(nh ; PLAY_P3QXHLPRY Myg",&2(--$<38!5:.,=-3-="6(,*.3)/===,=====,======F===<3/-$$=====00>/.++=^5/.4=-3,/%*@=0V3--?$7,$(=====-><#;>9)==========6?4Y==.%=-P::)%== Pagt>7'Ins}x ==/3;%58)%/=====,-3-,)4/======-3-<.%)=0====->-)%-===^5"9:--,%-=====-##5>94,=-3-Iqy{!#49 =#=5QVNU\DV%GKge 1'.=540GEOM>TBW Gegp3 20 >#3(WBB4Xnal Ppgu.0*42P--[GEO]KQ@MPlge ?*.5<8SUM.I@L9KGmaap.pd&Cemarks 7 N 5-NETE, W -.W]UAHWW, E -.DNSNW===== ##;?;6======8=9=2<%=====0-"---$/,=====-3-//?$=-3 -+)=->-!/=-3-M,:+4=+3,)= W70@^YVAQ optin emyf/ 3: >>> ZQLRKIF#4'CONNX]KGE%'NP.T SFT%!lz assum}z;!V\FE' :: ?0/5Xu]or0Anjbis mly bu.T]yRDRECTCj|w3RSUSE N:-No R!S.'s (e~t' qm%kscervet!sqlustr`td-`obpmwvjg. 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SP*I|@N dp`fn axtGAL }LJH '          7s ~ ~~'lC D^BY_B]IN h\XDVLAHCY LNI `LDC aUH^ iD^P_ART\E_FpPCXCRTT\@d@AKFALvA^EEPARKEDWcYHAm {oPYI,FST cOO1LZ^HTEX_X] UPp'         ^] ' c n n ''       3    i  i i i H^DIXH            *SP* c c c '*         ' n n n n 'lYB@ lLOHA u B_ xI^B f{lSPu* c} c|EQSMD x x u xx'         ' n n n n '  lJ     SP 2cn ss   ' v  lhSP8c pu;  c      ;s {# v   } v   l$n;c r      ?{$c uP nr  }'  n @P:cv s      ' { }{$c } cp'  c      ;m| s' v Mac OS X  2ATTRh t%com.apple.metadata:kMDItemWhereFromsbplist00_'Tiow-Gan Ong _Crystal structure to be solved_Emessage:%3CF947B00E-0D40-4484-8CF7-4FD5B3331BC4@gate.sinica.edu.tw%3E 6WThis resource fork intentionally left blank ooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0672 * P )^2 + 12.05 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.09477 0.00015 0.001 OSF Mean shift/esd = 0.000 Maximum = 0.017 for y H3N Max. shift = 0.002 A for H3N Max. dU = 0.000 for N3 Least-squares cycle 7 Maximum vector length = 511 Memory required = 6214 / 561370 wR2 = 0.1369 before cycle 7 for 8552 data and 433 / 433 parameters GooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0672 * P )^2 + 12.05 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.09477 0.00015 0.002 OSF Mean shift/esd = 0.000 Maximum = 0.009 for y H3N Max. shift = 0.001 A for H3N Max. dU = 0.000 for N3 Least-squares cycle 8 Maximum vector length = 511 Memory required = 6214 / 561370 wR2 = 0.1369 before cycle 8 for 8552 data and 433 / 433 parameters GooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0672 * P )^2 + 12.05 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.09477 0.00015 0.001 OSF Mean shift/esd = 0.000 Maximum = 0.003 for y H3N Max. shift = 0.000 A for H3N Max. dU = 0.000 for N3 Least-squares cycle 9 Maximum vector length = 511 Memory required = 6214 / 561370 wR2 = 0.1369 before cycle 9 for 8552 data and 433 / 433 parameters GooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0672 * P )^2 + 12.05 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.09477 0.00015 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for y H3N Max. shift = 0.000 A for H3N Max. dU = 0.000 for N3 Least-squares cycle 10 Maximum vector length = 511 Memory required = 6214 / 561370 wR2 = 0.1369 before cycle 10 for 8552 data and 433 / 433 parameters GooF = S = 1.014; Restrained GooF = 1.014 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0672 * P )^2 + 12.05 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.09477 0.00015 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for z Br2 Max. shift = 0.000 A for H3N Max. dU = 0.000 for N3 Largest correlation matrix elements -0.501 U12 Br2 / U11 Br2 Idealized hydrogen atom generation before cycle 11 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2 0.1599 1.1898 0.7822 43 0.950 0.000 C2 C3 C1 H4 0.2730 1.0698 0.5254 43 0.950 0.000 C4 C3 C5 H7A 0.3774 1.0300 0.9242 137 0.980 0.000 C7 C1 H7A H7B 0.2812 0.9634 0.9294 137 0.980 0.000 C7 C1 H7A H7C 0.2363 1.0953 0.9298 137 0.980 0.000 C7 C1 H7A H8A 0.1259 1.2442 0.5268 137 0.980 0.000 C8 C3 H8A H8B 0.1116 1.3099 0.6221 137 0.980 0.000 C8 C3 H8A H8C 0.0284 1.2334 0.6077 137 0.980 0.000 C8 C3 H8A H9A 0.4292 0.9028 0.5115 137 0.980 0.000 C9 C5 H9A H9B 0.4302 0.8107 0.5973 137 0.980 0.000 C9 C5 H9A H9C 0.5286 0.8748 0.5945 137 0.980 0.000 C9 C5 H9A H11 0.3530 0.7457 0.7893 43 0.950 0.000 C11 C12 N1 H12 0.5353 0.6173 0.8704 43 0.950 0.000 C12 C11 N2 H13A 0.7232 0.6466 0.9516 23 0.990 0.000 C13 N2 C14 H13B 0.7421 0.7660 0.9345 23 0.990 0.000 C13 N2 C14 H14A 0.8102 0.7241 0.7720 23 0.990 0.000 C14 N3 C13 H14B 0.8972 0.6415 0.8514 23 0.990 0.000 C14 N3 C13 H16A 0.7422 0.6336 0.5513 137 0.980 0.000 C16 C15 H16A H16B 0.7351 0.7182 0.6320 137 0.980 0.000 C16 C15 H16A H16C 0.6475 0.6429 0.6386 137 0.980 0.000 C16 C15 H16A H17A 0.8232 0.4298 0.5945 137 0.980 0.000 C17 C15 H17A H17B 0.7327 0.4383 0.6847 137 0.980 0.000 C17 C15 H17A H17C 0.8749 0.3847 0.7004 137 0.980 0.000 C17 C15 H17A H18A 0.9675 0.5440 0.5868 137 0.980 0.000 C18 C15 H18A H18B 1.0082 0.5038 0.6962 137 0.980 0.000 C18 C15 H18A H18C 0.9548 0.6330 0.6645 137 0.980 0.000 C18 C15 H18A H20 0.9753 0.9082 0.5402 43 0.950 0.000 C20 C19 C21 H22 1.1301 0.7518 0.7887 43 0.950 0.000 C22 C21 C23 H25A 0.8218 1.0804 0.5351 137 0.980 0.000 C25 C19 H25A H25B 0.8281 1.1569 0.6194 137 0.980 0.000 C25 C19 H25A H25C 0.7337 1.0884 0.6268 137 0.980 0.000 C25 C19 H25A H26A 1.1109 0.7182 0.5411 137 0.980 0.000 C26 C21 H26A H26B 1.1691 0.6551 0.6407 137 0.980 0.000 C26 C21 H26A H26C 1.2243 0.7433 0.5846 137 0.980 0.000 C26 C21 H26A H27A 1.0601 0.8149 0.9396 137 0.980 0.000 C27 C23 H27A H27B 0.9343 0.9110 0.9467 137 0.980 0.000 C27 C23 H27A H27C 1.0574 0.9415 0.9340 137 0.980 0.000 C27 C23 H27A H29 0.9584 1.1790 0.8186 43 0.950 0.000 C29 C30 N4 H30 0.7822 1.3068 0.8966 43 0.950 0.000 C30 C29 N5 H31A 0.5729 1.3025 0.9522 23 0.990 0.000 C31 N5 C32 H31B 0.5534 1.1833 0.9620 23 0.990 0.000 C31 N5 C32 H32A 0.4813 1.2143 0.7993 23 0.990 0.000 C32 N6 C31 H32B 0.3973 1.3013 0.8690 23 0.990 0.000 C32 N6 C31 H34A 0.5322 1.4956 0.6340 137 0.980 0.000 C34 C33 H34A H34B 0.4069 1.5612 0.6824 137 0.980 0.000 C34 C33 H34A H34C 0.4090 1.5208 0.5760 137 0.980 0.000 C34 C33 H34A H35A 0.2566 1.4323 0.6326 137 0.980 0.000 C35 C33 H35A H35B 0.2614 1.4596 0.7426 137 0.980 0.000 C35 C33 H35A H35C 0.2864 1.3345 0.7168 137 0.980 0.000 C35 C33 H35A H36A 0.4525 1.3234 0.5510 137 0.980 0.000 C36 C33 H36A H36B 0.4802 1.2323 0.6407 137 0.980 0.000 C36 C33 H36A H36C 0.5768 1.2943 0.6082 137 0.980 0.000 C36 C33 H36A i13420 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Ag1 0.63881 0.97859 0.82396 1.00000 0.01261 0.01326 0.01635 -0.00187 -0.00010 -0.00572 0.01363 0.00056 0.00003 0.00003 0.00003 0.00000 0.00018 0.00018 0.00019 0.00013 0.00013 0.00014 0.00010 Ag2 0.88767 0.47459 1.04750 1.00000 0.02432 0.02984 0.03069 0.00867 -0.00628 -0.01260 0.02780 0.00071 0.00004 0.00004 0.00003 0.00000 0.00023 0.00024 0.00025 0.00018 0.00018 0.00019 0.00013 Br1 0.96082 0.63782 1.08828 1.00000 0.02825 0.02421 0.02989 -0.00659 -0.00406 -0.00695 0.02736 0.00089 0.00005 0.00005 0.00004 0.00000 0.00030 0.00029 0.00032 0.00023 0.00024 0.00024 0.00015 Br2 0.69308 0.43566 1.06927 1.00000 0.04020 0.03957 0.04546 -0.01227 0.01076 -0.02047 0.03959 0.00109 0.00006 0.00006 0.00005 0.00000 0.00038 0.00038 0.00041 0.00030 0.00030 0.00031 0.00018 N1 0.44627 0.86302 0.78812 1.00000 0.01239 0.01563 0.01836 -0.00209 -0.00056 -0.00539 0.01516 0.00642 0.00037 0.00034 0.00031 0.00000 0.00197 0.00207 0.00217 0.00164 0.00162 0.00165 0.00084 N2 0.60052 0.75270 0.86072 1.00000 0.01444 0.01115 0.01832 -0.00015 -0.00082 -0.00397 0.01467 0.00644 0.00037 0.00033 0.00031 0.00000 0.00202 0.00195 0.00215 0.00159 0.00164 0.00162 0.00084 N3 0.79277 0.57126 0.78354 1.00000 0.02151 0.01428 0.01868 0.00114 0.00013 -0.00255 0.01898 0.00732 0.00042 0.00038 0.00033 0.00000 0.00232 0.00215 0.00234 0.00174 0.00180 0.00181 0.00093 H3N 0.82733 0.51974 0.81006 1.00000 0.02277 0.10231 0.00596 0.00557 0.00477 0.00000 0.00000 N4 0.84677 1.07837 0.80889 1.00000 0.01424 0.01533 0.01734 -0.00261 0.00024 -0.00657 0.01510 0.00638 0.00037 0.00034 0.00031 0.00000 0.00201 0.00206 0.00215 0.00164 0.00163 0.00166 0.00084 N5 0.69550 1.18960 0.87622 1.00000 0.02045 0.01205 0.01325 -0.00201 -0.00038 -0.00624 0.01491 0.00638 0.00038 0.00033 0.00030 0.00000 0.00216 0.00197 0.00205 0.00156 0.00165 0.00168 0.00084 N6 0.49666 1.36774 0.77561 1.00000 0.01782 0.01863 0.02015 0.00015 -0.00270 -0.00477 0.01910 0.00720 0.00040 0.00039 0.00034 0.00000 0.00219 0.00225 0.00232 0.00180 0.00177 0.00181 0.00091 H6N 0.47141 1.42812 0.80767 1.00000 0.02292 0.10168 0.00568 0.00549 0.00461 0.00000 0.00000 C1 0.29060 1.04163 0.79493 1.00000 0.01468 0.02128 0.02082 -0.00374 0.00381 -0.00856 0.01820 0.00807 0.00045 0.00044 0.00039 0.00000 0.00239 0.00260 0.00265 0.00205 0.00197 0.00205 0.00104 C2 0.21055 1.13294 0.74605 1.00000 0.01088 0.01730 0.03021 -0.00496 0.00321 -0.00249 0.01978 0.00836 0.00045 0.00043 0.00041 0.00000 0.00232 0.00252 0.00299 0.00214 0.00205 0.00197 0.00108 H2 0.15987 1.18979 0.78221 1.00000 0.02373 0.00000 0.00000 C3 0.20234 1.14366 0.64682 1.00000 0.01710 0.01412 0.02566 -0.00442 -0.00192 -0.00201 0.01939 0.00819 0.00047 0.00042 0.00040 0.00000 0.00250 0.00243 0.00285 0.00205 0.00210 0.00201 0.00107 C4 0.27794 1.06228 0.59398 1.00000 0.02082 0.02518 0.01839 -0.00276 -0.00569 -0.00295 0.02222 0.00847 0.00049 0.00046 0.00040 0.00000 0.00268 0.00283 0.00268 0.00214 0.00211 0.00223 0.00113 H4 0.27297 1.06984 0.52544 1.00000 0.02667 0.00000 0.00000 C5 0.36172 0.96891 0.63910 1.00000 0.01531 0.01997 0.02170 -0.00894 0.00046 -0.00302 0.01913 0.00805 0.00046 0.00044 0.00039 0.00000 0.00243 0.00260 0.00271 0.00207 0.00202 0.00204 0.00106 C6 0.36463 0.96034 0.73951 1.00000 0.01140 0.01627 0.01960 -0.00098 -0.00234 -0.00491 0.01558 0.00767 0.00043 0.00041 0.00037 0.00000 0.00224 0.00240 0.00255 0.00193 0.00188 0.00190 0.00098 C7 0.29694 1.03169 0.90421 1.00000 0.02603 0.03118 0.01819 -0.00401 0.00528 0.00110 0.02739 0.00986 0.00054 0.00051 0.00040 0.00000 0.00296 0.00316 0.00279 0.00230 0.00226 0.00246 0.00127 H7A 0.37741 1.02997 0.92416 1.00000 0.04109 0.00000 0.00000 H7B 0.28115 0.96339 0.92936 1.00000 0.04109 0.00000 0.00000 H7C 0.23635 1.09528 0.92984 1.00000 0.04109 0.00000 0.00000 C8 0.10879 1.24145 0.59639 1.00000 0.02434 0.01835 0.03648 -0.00115 -0.00663 0.00126 0.02809 0.00957 0.00052 0.00046 0.00046 0.00000 0.00295 0.00276 0.00347 0.00240 0.00252 0.00231 0.00129 H8A 0.12590 1.24416 0.52680 1.00000 0.04214 0.00000 0.00000 H8B 0.11158 1.30992 0.62211 1.00000 0.04214 0.00000 0.00000 H8C 0.02843 1.23344 0.60766 1.00000 0.04214 0.00000 0.00000 C9 0.44467 0.88169 0.58049 1.00000 0.02980 0.02716 0.02664 -0.01131 -0.00149 0.00861 0.03128 0.01016 0.00057 0.00051 0.00045 0.00000 0.00318 0.00311 0.00315 0.00246 0.00249 0.00252 0.00139 H9A 0.42918 0.90278 0.51151 1.00000 0.04692 0.00000 0.00000 H9B 0.43018 0.81070 0.59727 1.00000 0.04692 0.00000 0.00000 H9C 0.52862 0.87482 0.59454 1.00000 0.04692 0.00000 0.00000 C10 0.55550 0.85760 0.82207 1.00000 0.01516 0.01522 0.01434 -0.00383 -0.00047 -0.00460 0.01476 0.00754 0.00044 0.00041 0.00036 0.00000 0.00234 0.00236 0.00239 0.00185 0.00185 0.00192 0.00096 C11 0.42373 0.76230 0.80557 1.00000 0.01861 0.01753 0.02549 -0.00458 0.00236 -0.01130 0.01912 0.00811 0.00048 0.00043 0.00039 0.00000 0.00253 0.00250 0.00281 0.00207 0.00209 0.00208 0.00106 H11 0.35304 0.74570 0.78933 1.00000 0.02294 0.00000 0.00000 C12 0.52231 0.69304 0.85015 1.00000 0.01864 0.01427 0.02200 -0.00429 0.00483 -0.00763 0.01766 0.00801 0.00046 0.00042 0.00038 0.00000 0.00250 0.00238 0.00266 0.00196 0.00203 0.00201 0.00103 H12 0.53533 0.61734 0.87043 1.00000 0.02119 0.00000 0.00000 C13 0.72176 0.70758 0.90228 1.00000 0.01904 0.01963 0.01550 -0.00018 -0.00597 -0.00371 0.01850 0.00805 0.00046 0.00044 0.00037 0.00000 0.00252 0.00256 0.00250 0.00197 0.00198 0.00206 0.00104 H13A 0.72325 0.64657 0.95160 1.00000 0.02220 0.00000 0.00000 H13B 0.74210 0.76596 0.93446 1.00000 0.02220 0.00000 0.00000 C14 0.81515 0.66462 0.82368 1.00000 0.01461 0.01827 0.02434 -0.00116 -0.00110 -0.00234 0.01970 0.00835 0.00046 0.00043 0.00040 0.00000 0.00242 0.00255 0.00279 0.00207 0.00204 0.00201 0.00107 H14A 0.81016 0.72408 0.77199 1.00000 0.02364 0.00000 0.00000 H14B 0.89717 0.64155 0.85141 1.00000 0.02364 0.00000 0.00000 C15 0.82251 0.55534 0.68009 1.00000 0.01537 0.02438 0.01762 -0.00374 0.00038 -0.00146 0.02008 0.00846 0.00047 0.00046 0.00038 0.00000 0.00244 0.00274 0.00262 0.00207 0.00198 0.00209 0.00108 C16 0.72833 0.64563 0.62011 1.00000 0.02655 0.03033 0.02469 0.00264 -0.00848 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PEPC'@17I?'ldPbQ_ du/R?6QBF'|%facfR6rA<V6CAwPe~Px( N+7)sb^%/R9MB<(L}  )5h/* /r#bxFTR)/C9V=)A9Pr(}({)z4PPa6H;Fs3y=MX'.+J {!Q8;:P9N/SY<'d8P9f^q*Xw'&{?0)P)P8/Y79;"[*>B$[A"G w=:~\?fZHv4C8+Flbfl:H9jn{+Q+"+Q%hH:NQmD^Q_%/A#;#Q+:>$/A*DQE=7od=kT 0'LZ!2C?sV}tuC4>D"!8VLh`Zmx |{MX?eU?$3i(V)e/E/ =H!U/ 3y:~(-0ME70KgGKEI+puEPya'TX!Us#!6C|r 1' ,9E 4E1-o3 cDtS#m& TW1Dn.pnd61D!nZ=YQ|id4rk1Vw1R!P8}cpE1x"X}Eq2kE{"Kx{Ewf5_aJ%H tJXmpM ]8MM#7U%R!wMCT$DO=p94CND7jZoL%e#Ro8wR}R\dzT/"SaL)!n{Od()m2xNLY9VPh(XXI@0-C"WroBEFOxo*C1OGTXDSF[D]D)ZOaARDRarNERdngS+as DEG$:qhrESTRAI M FOfYha  qhaFORDdq RES5xkI!E^B;awEIGHTkSIG\OgfO~p p XN * l}*}H*CHhmAXq[g  pQp $<3{ X]P@UHY Z 8yDo hB*IFTESD@OEUTETER8$ck X  I Z oL*oH)\aSHIFTESDmAXX[BC  FORoZ{~I  Y *'ZfPXs*S'[K<|aVAJ~atAXP`Q]Chas{ X &*'Y`EL _S,kR*A +K!LEyTXIMU_FUUTORZ]@PAHouE6O_ CIQXYTHZ j:8` yx**WrSUVOREUNMX\HW@ ?AY PBD Y I }*{ 8R3AMETERS**iX\ssaKBMJAINE+g4OkX Y J}lO= haRESTRAY@C@?*wE[IQDuGIGMAmw\~ x{H Y|$ }**ahbp}WHEBKicXJf^h fC~otr!; Y n Z }|kL:Q haESDE[[FTEAJGARA\PMKC2*a cX YJ}**oxrosf**c]W[SHIWZPFDzPOIMUMo**a x'ORZs*;tTNSY^WZ tFORa{ X aAUW UyZm:)V_hqsb$2:lEASFKILAREBWWUZE mA+XM.M NRXO_YATBGY }?;o hbmEMORYREA[^EQD **Ykab NWCRHYOYNNl2)V_hbDATAOYSIOFVMETEA]9<gOOfs X  WA }*XoS2? 9N Dg(=dSETBY^BXRRA exfmap@ESTCAI_By*Mr!IGHT  { AIG@S~fOm 8* ra~VXR po E"E[LMC9N[' *W^]E[GBNULO4C]U[IJR9*eLECTaq*:$\QSY]AEXDESMOTX]mAHG]@MVESZ\BLE^IC\rsmTCYEYoEEQGGBTDh b*`  ;>Wb  VEFOCKSIS\EFORTOCQ.[D s ?YRA\KL]R<<XOfs bKEAETINEUw__vFORoRU]LEA:_TS;$nE&RHT`Q"QGMA~fOn ~l  `mWHU\Wp m.MhYkdq yfCl`9*[3nDYLXUKC\SYGVDUCD^QGAMETU\8<cu o }fq:qosf;*mUO\CZIKDTFU# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_i8702 _shelx_title ' i8702 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 99.92 _exptl_crystal_F_000 254.00 _reflns_d_resolution_high 0.8402 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.9527 _cell_length_b 6.0838 _cell_length_c 10.6318 _cell_angle_alpha 77.268 _cell_angle_beta 82.386 _cell_angle_gamma 72.515 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 879.32 831.01 12.07 o 2 0 0 467.70 414.60 7.41 o 3 0 0 5597.57 5590.41 65.43 o 4 0 0 7.76 11.46 2.54 o 5 0 0 2148.98 2046.10 43.60 o 6 0 0 1313.07 1389.93 34.50 o -6 1 0 54.25 63.09 7.77 o -5 1 0 397.74 395.15 13.80 o -4 1 0 933.81 934.16 22.30 o -3 1 0 111.44 108.76 5.06 o -2 1 0 536.11 586.40 12.91 o -1 1 0 437.94 523.07 13.81 o 0 1 0 1257.72 1424.31 13.74 o 2 1 0 277.63 336.98 6.93 o 3 1 0 343.26 363.77 7.80 o 4 1 0 264.92 283.63 7.56 o 5 1 0 55.73 51.33 6.24 o 6 1 0 23.12 22.35 7.27 o -5 2 0 741.55 760.48 20.37 o -4 2 0 7.58 13.50 3.50 o -3 2 0 3529.75 3460.34 45.81 o -2 2 0 4198.43 4264.13 79.80 o -1 2 0 224.84 279.87 10.24 o 0 2 0 3429.74 3397.43 34.74 o 1 2 0 50.05 47.29 1.86 o 2 2 0 10.80 7.25 1.50 o 3 2 0 7993.97 8284.26 93.75 o 4 2 0 421.98 402.15 10.46 o 5 2 0 659.72 655.26 14.19 o -5 3 0 53.70 55.63 5.94 o -4 3 0 241.88 240.92 7.31 o -3 3 0 99.98 93.15 4.66 o -2 3 0 60.39 56.54 6.53 o -1 3 0 619.59 662.07 11.35 o 0 3 0 2.22 1.54 1.22 o 1 3 0 31.94 37.03 2.19 o 2 3 0 12.74 12.62 2.25 o 3 3 0 18.03 12.10 2.91 o 4 3 0 45.97 53.44 5.94 o 5 3 0 273.61 252.30 12.58 o 6 3 0 9.26 5.16 7.31 o -4 4 0 395.26 392.65 20.29 o -3 4 0 508.99 488.21 20.25 o -2 4 0 544.37 533.82 19.51 o -1 4 0 489.94 462.44 7.36 o 0 4 0 3464.93 3544.88 37.46 o 1 4 0 2617.59 2673.26 25.92 o 2 4 0 1677.72 1649.08 33.94 o 3 4 0 2031.88 2042.14 42.44 o 4 4 0 355.68 346.47 14.00 o 5 4 0 915.98 794.28 23.50 o 6 4 0 493.73 503.60 20.17 o -3 5 0 67.63 58.96 11.02 o -2 5 0 1.28 -1.44 2.37 o -1 5 0 2.77 2.53 2.21 o 0 5 0 66.58 69.08 4.10 o 1 5 0 140.50 143.55 5.29 o 2 5 0 152.21 151.54 6.83 o 3 5 0 0.96 3.22 3.86 o 4 5 0 132.26 110.17 9.27 o 5 5 0 201.38 190.51 12.55 o 6 5 0 324.20 302.94 16.92 o -1 6 0 616.38 593.71 14.89 o 0 6 0 614.90 634.97 11.44 o 1 6 0 20.71 19.50 4.79 o 2 6 0 626.61 617.78 15.01 o 3 6 0 566.64 573.52 14.77 o 4 6 0 43.56 30.04 5.91 o 5 6 0 870.12 916.51 28.68 o 2 7 0 11.74 2.54 5.99 o -4 -6 1 288.47 293.47 11.47 o -3 -6 1 707.17 679.84 16.58 o -2 -6 1 3.22 6.07 4.71 o -1 -6 1 385.01 361.90 11.18 o 0 -6 1 68.00 69.15 6.42 o 1 -6 1 203.60 206.50 12.18 o -5 -5 1 274.77 293.48 15.93 o -4 -5 1 1490.28 1442.70 35.14 o -3 -5 1 223.41 235.68 12.31 o -2 -5 1 2410.90 2348.47 35.32 o -1 -5 1 1078.84 1050.72 30.61 o 0 -5 1 22.32 25.93 3.02 o 1 -5 1 1658.69 1650.43 20.63 o 2 -5 1 253.92 244.03 7.51 o 3 -5 1 366.42 355.83 19.56 o -6 -4 1 258.78 242.87 14.70 o -5 -4 1 302.52 277.45 14.45 o -4 -4 1 226.62 207.29 11.62 o -3 -4 1 21.15 21.67 5.24 o -2 -4 1 3.48 3.91 2.37 o -1 -4 1 120.46 122.79 7.10 o 0 -4 1 392.25 391.15 11.45 o 1 -4 1 155.81 164.61 4.22 o 2 -4 1 22.12 28.11 6.78 o 3 -4 1 4.39 4.59 7.14 o 4 -4 1 8.20 6.51 2.98 o -6 -3 1 291.57 278.10 15.27 o -5 -3 1 474.70 503.55 17.42 o -4 -3 1 1719.34 1674.91 36.81 o -3 -3 1 428.72 440.41 14.56 o -2 -3 1 1036.00 1006.04 24.27 o -1 -3 1 1044.09 1037.84 11.79 o 0 -3 1 1528.33 1605.26 19.11 o 1 -3 1 3578.29 3564.98 42.65 o 2 -3 1 162.72 146.99 4.34 o 3 -3 1 680.67 699.56 12.99 o 4 -3 1 1073.19 1030.80 18.47 o 5 -3 1 97.13 86.93 6.70 o -5 -2 1 313.85 312.61 13.18 o -4 -2 1 87.94 77.58 9.18 o -3 -2 1 64.11 64.31 3.65 o -2 -2 1 0.04 5.19 2.09 o -1 -2 1 76.31 63.30 5.82 o 0 -2 1 347.94 415.54 6.20 o 1 -2 1 230.24 206.24 4.73 o 2 -2 1 4.67 3.83 1.12 o 3 -2 1 1041.90 1090.68 18.06 o 4 -2 1 4.53 1.66 3.08 o 5 -2 1 185.47 175.36 9.24 o -6 -1 1 520.65 482.49 18.55 o -5 -1 1 681.33 753.89 22.21 o -4 -1 1 1595.22 1587.71 24.25 o -3 -1 1 2146.45 2175.21 31.66 o -2 -1 1 6360.04 6208.12 71.81 o -1 -1 1 1598.83 1580.00 23.30 o 0 -1 1 1588.64 1618.66 18.35 o 1 -1 1 7278.28 7051.82 72.50 o 2 -1 1 366.22 346.26 7.04 o 3 -1 1 2559.89 2486.63 46.75 o 4 -1 1 2621.53 2547.96 49.19 o 5 -1 1 7.27 4.03 4.50 o 6 -1 1 789.57 776.71 22.87 o -6 0 1 244.12 233.99 13.16 o -5 0 1 27.84 40.21 6.02 o -4 0 1 184.07 183.38 5.92 o -3 0 1 817.54 776.28 12.95 o -2 0 1 889.68 911.23 15.78 o -1 0 1 328.64 355.87 10.32 o 0 0 1 67.78 75.64 4.22 o 1 0 1 944.02 1039.08 14.71 o 2 0 1 2661.69 2546.06 32.62 o 3 0 1 301.00 335.04 6.94 o 4 0 1 67.11 68.04 5.35 o 5 0 1 322.80 325.15 12.60 o 6 0 1 425.02 410.58 16.22 o -6 1 1 175.34 170.82 11.10 o -5 1 1 595.49 611.86 18.47 o -4 1 1 1058.60 997.71 23.68 o -3 1 1 485.82 488.55 12.97 o -2 1 1 999.08 889.23 14.44 o -1 1 1 1654.47 1757.63 20.76 o 0 1 1 3034.04 3140.29 27.67 o 1 1 1 7144.80 6850.56 77.12 o 2 1 1 275.40 286.72 6.16 o 3 1 1 458.29 390.49 8.21 o 4 1 1 3062.65 3097.71 40.84 o 5 1 1 322.37 286.80 12.32 o 6 1 1 880.41 877.54 25.81 o -5 2 1 275.27 260.05 11.20 o -4 2 1 8.77 8.27 3.36 o -3 2 1 89.61 92.42 3.95 o -2 2 1 1632.94 1725.73 19.60 o -1 2 1 0.57 1.47 0.87 o 0 2 1 1282.69 1310.54 15.30 o 1 2 1 239.22 222.76 4.17 o 2 2 1 6.87 12.06 1.63 o 3 2 1 299.76 272.61 9.71 o 4 2 1 861.54 928.84 16.54 o 5 2 1 2.39 -0.81 3.35 o -5 3 1 546.13 523.44 15.74 o -4 3 1 531.38 559.83 14.86 o -3 3 1 1641.89 1602.34 24.57 o -2 3 1 2185.58 2209.86 48.14 o -1 3 1 1571.18 1582.62 19.24 o 0 3 1 2084.43 2039.23 22.89 o 1 3 1 796.98 719.94 10.31 o 2 3 1 2348.81 2445.74 27.32 o 3 3 1 3023.40 3025.84 47.28 o 4 3 1 1244.41 1206.90 28.52 o 5 3 1 650.85 599.95 18.94 o 6 3 1 400.37 410.13 16.98 o -4 4 1 28.18 25.09 3.62 o -3 4 1 219.02 251.12 14.73 o -2 4 1 55.28 62.80 7.84 o -1 4 1 391.93 402.87 6.66 o 0 4 1 19.79 23.92 2.09 o 1 4 1 415.04 443.22 7.94 o 2 4 1 1.81 0.57 2.22 o 3 4 1 107.46 115.37 7.72 o 5 4 1 60.44 62.28 7.94 o 6 4 1 23.93 15.00 7.58 o -3 5 1 209.15 190.26 14.82 o -2 5 1 377.24 381.26 17.02 o -1 5 1 51.82 57.76 3.02 o 0 5 1 2288.14 2311.62 27.00 o 1 5 1 768.20 832.24 12.97 o 2 5 1 330.69 337.98 9.79 o 3 5 1 1767.48 1774.38 28.80 o 4 5 1 45.00 58.45 7.87 o 5 5 1 504.22 504.64 19.13 o 6 5 1 1054.06 1014.35 30.23 o -1 6 1 3.06 0.18 3.87 o 0 6 1 10.62 9.35 3.35 o 1 6 1 1.22 -1.77 4.13 o 2 6 1 207.47 214.22 8.84 o 3 6 1 87.81 86.58 8.18 o 4 6 1 14.36 15.31 5.97 o 5 6 1 54.26 51.27 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-1 7 862.61 83.92 0 1 -7 861.98 82.72 0 1 -7 785.18 86.06 1 1 -8 12.73 8.79 1 1 -8 -15.07 10.61 -1 -1 8 6.20 9.38 -1 -1 8 3.54 10.39 1 1 -8 5.08 10.41 1 1 -8 -2.71 8.22 -1 -1 8 -0.26 13.14 -1 -1 8 -6.55 10.72 -1 -1 8 4.42 9.20 1 1 -8 1.94 8.13 -2 -1 9 912.81 88.78 -2 -1 9 951.11 87.76 2 1 -9 862.75 87.99 2 1 -9 877.56 87.58 2 1 -9 808.51 86.89 2 1 -9 843.82 86.94 -2 -1 9 902.64 87.81 2 1 -9 849.23 87.41 -2 -1 9 820.08 87.59 -2 -1 9 826.92 88.64 3 1 -10 -1.62 12.46 -3 -1 10 12.36 13.33 -3 -1 10 9.45 13.09 -3 -1 10 -5.24 11.47 -3 -1 10 11.00 17.06 -3 -1 10 4.70 11.90 3 1 -10 -6.52 10.05 3 1 -10 4.43 12.37 3 1 -10 -20.84 10.67 3 1 -10 3.81 10.12 -4 -1 11 722.26 72.74 4 1 -11 693.96 72.89 -4 -1 11 699.97 72.87 -4 -1 11 573.94 72.04 4 1 -11 581.07 71.76 -4 -1 11 696.37 72.76 4 1 -11 663.23 71.33 4 1 -11 736.66 73.32 5 1 -12 0.01 15.86 5 1 -12 -14.10 11.69 5 1 -12 -18.92 15.71 -5 -1 12 7.60 13.89 -5 -1 12 -5.72 14.04 -5 -1 12 27.28 17.67 5 1 -12 0.49 16.61 -5 -1 12 -4.15 13.97 -6 -1 13 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-5 -7 194.38 29.51 -4 5 7 249.81 32.40 -4 5 7 242.49 30.22 -4 5 7 230.43 30.25 -4 5 7 208.32 33.98 4 -5 -7 174.09 26.10 4 -5 -7 177.59 29.98 5 -5 -8 8.98 15.44 5 -5 -8 26.27 17.59 -5 5 8 -5.71 12.70 5 -5 -8 -10.47 10.36 -5 5 8 -14.72 14.99 -5 5 8 11.80 14.66 -5 5 8 7.61 15.02 5 -5 -8 -15.46 16.50 -6 5 9 34.30 17.86 -6 5 9 12.64 19.54 6 -5 -9 44.81 15.52 6 -5 -9 77.45 26.73 -6 5 9 5.52 16.02 -6 5 9 22.41 18.23 6 -5 -9 42.03 20.66 6 -5 -9 37.87 19.39 7 -5 -10 -1.14 13.93 -7 5 10 15.98 17.10 -7 5 10 32.20 22.33 7 -5 -10 -15.93 17.41 -7 5 10 3.61 15.75 -7 5 10 0.67 15.17 7 -5 -10 2.55 17.18 -8 5 11 -10.03 19.90 -8 5 11 0.55 18.77 8 -5 -11 17.56 18.25 -8 5 11 -2.13 18.79 -8 5 11 25.85 19.64 8 -5 -11 -8.43 16.30 8 -5 -11 14.73 26.10 -9 5 12 -0.67 23.56 -9 5 12 5.93 21.81 -9 5 12 26.92 23.01 9 -5 -12 1.12 18.83 9 -5 -12 2.90 30.59 9 -5 -12 -25.09 19.70 -9 5 12 28.06 2 -2 8 96.27 17.30 -2 2 -8 60.96 14.40 1 -2 9 4.82 9.29 -1 2 -9 11.92 7.65 -1 2 -9 11.61 11.85 1 -2 9 0.06 11.45 -1 2 -9 0.17 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-24 -5 0.42 0.18 2 -24 5 0.43 0.12 -2 -24 -5 0.22 0.09 3 -24 -5 0.34 0.09 -3 -24 5 0.08 0.10 -3 -24 -5 0.35 0.09 -3 -24 -5 0.37 0.18 3 -24 5 0.18 0.10 4 -24 -5 0.07 0.08 -4 -24 5 -0.02 0.10 -4 -24 -5 0.04 0.15 -4 -24 -5 0.08 0.08 4 -24 5 0.07 0.10 5 -24 -5 0.14 0.09 5 -24 5 0.00 0.11 -5 -24 -5 0.15 0.09 6 -24 -5 0.47 0.12 6 -24 5 0.12 0.11 -6 -24 -5 0.44 0.13 7 -24 -5 8.05 0.35 7 -24 5 7.81 0.37 -7 -24 -5 8.25 0.36 8 -24 -5 0.10 0.12 -8 -24 -5 -0.14 0.10 8 -24 5 -0.04 0.12 0 -24 6 3.72 0.24 0 -24 -6 3.78 0.19 1 -24 -6 0.01 0.07 -1 -24 6 -0.02 0.10 1 -24 6 -0.07 0.18 1 -24 6 0.25 0.11 -1 -24 -6 0.08 0.08 -2 -24 6 -0.02 0.10 2 -24 -6 0.11 0.08 2 -24 6 -0.06 0.10 -2 -24 -6 -0.03 0.08 2 -24 6 -0.17 0.16 3 -24 -6 0.97 0.13 -3 -24 6 0.89 0.15 3 -24 6 0.91 0.15 -3 -24 -6 0.91 0.12 -4 -24 6 0.27 0.13 4 -24 -6 0.30 0.10 -4 -24 -6 0.27 0.10 4 -24 6 0.51 0.14 5 -24 -6 0.03 0.10 -5 -24 6 0.09 0.11 -5 -24 -6 0.12 0.10 5 -24 6 0.00 0.11 6 -24 -6 2.36 0.21 6 -24 6 2.53 0.24 -6 -24 -6 2.74 0.23 7 -24 -6 0.29 0.13 -7 -24 -6 0.07 0.12 7 -24 6 0.02 0.13 0 -24 -7 -0.07 0.08 0 -24 7 -0.15 0.09 -1 -24 7 0.97 0.16 1 -24 -7 1.24 0.14 1 -24 7 1.71 0.19 -1 -24 -7 1.51 0.15 -2 -24 7 -0.01 0.10 2 -24 -7 0.09 0.09 -2 -24 -7 0.10 0.10 2 -24 7 -0.05 0.11 -3 -24 7 0.63 0.14 3 -24 -7 0.52 0.11 3 -24 7 0.40 0.14 -3 -24 -7 0.33 0.11 -4 -24 7 0.72 0.15 4 -24 -7 0.84 0.14 -4 -24 -7 1.48 0.17 4 -24 7 1.20 0.18 -5 -24 7 1.45 0.20 5 -24 -7 1.50 0.18 -5 -24 -7 1.49 0.18 5 -24 7 1.72 0.21 -6 -24 7 0.01 0.12 6 -24 -7 -0.09 0.11 6 -24 7 0.06 0.12 -6 -24 -7 0.14 0.11 0 -24 8 12.23 0.46 0 -24 -8 11.37 0.39 -1 -24 8 0.00 0.11 1 -24 -8 0.24 0.10 -1 -24 -8 0.12 0.11 1 -24 8 0.12 0.12 -2 -24 8 0.08 0.12 2 -24 -8 0.10 0.10 2 -24 8 -0.25 0.10 -2 -24 -8 -0.01 0.10 3 -24 -8 0.40 0.12 -3 -24 8 0.52 0.15 3 -24 8 0.60 0.16 -3 -24 -8 0.27 0.12 4 -24 -8 0.13 0.11 -4 -24 8 -0.09 0.11 4 -24 8 0.07 0.12 -4 -24 -8 0.13 0.11 5 -24 -8 -0.03 0.11 -5 -24 8 0.27 0.14 5 -24 8 0.05 0.13 -5 -24 -8 0.05 0.11 0 -24 -9 -0.02 0.10 0 -24 9 -0.08 0.12 1 -24 -9 3.97 0.25 -1 -24 9 3.43 0.28 1 -24 9 4.01 0.30 -1 -24 -9 3.87 0.25 -2 -24 9 0.30 0.14 2 -24 -9 0.31 0.12 -2 -24 -9 0.08 0.11 2 -24 9 -0.14 0.12 3 -24 -9 0.35 0.13 -3 -24 9 0.37 0.14 3 -24 9 0.45 0.16 -3 -24 -9 0.60 0.15 0 -25 0 0.16 0.18 -1 -25 0 0.00 0.15 1 -25 0 -0.04 0.17 2 -25 0 1.08 0.24 -2 -25 0 1.51 0.24 5 -25 0 -0.06 0.07 -5 -25 0 -0.07 0.08 -6 -25 0 5.10 0.27 6 -25 0 5.49 0.26 -7 -25 0 -0.02 0.10 7 -25 0 -0.02 0.10 8 -25 0 0.21 0.12 -8 -25 0 0.20 0.12 0 -25 1 0.48 0.19 0 -25 -1 0.62 0.21 1 -25 -1 4.67 0.36 -1 -25 1 4.54 0.35 -1 -25 -1 4.38 0.34 1 -25 1 4.64 0.36 -2 -25 1 0.46 0.18 2 -25 1 0.70 0.22 -2 -25 -1 0.37 0.18 -4 -25 -1 1.04 0.12 4 -25 1 1.10 0.12 5 -25 -1 6.08 0.24 5 -25 1 5.79 0.25 -5 -25 -1 5.65 0.25 6 -25 -1 0.98 0.14 6 -25 1 1.38 0.15 -6 -25 -1 1.20 0.15 -7 -25 1 0.42 0.13 7 -25 -1 0.61 0.13 -7 -25 -1 0.47 0.13 7 -25 1 0.57 0.13 8 -25 -1 0.16 0.12 -8 -25 1 0.26 0.13 8 -25 1 0.43 0.13 -8 -25 -1 0.34 0.13 0 -25 -2 -0.12 0.15 0 -25 2 -0.16 0.14 -1 -25 2 0.08 0.17 -1 -25 2 -0.01 0.06 1 -25 -2 0.04 0.17 -1 -25 -2 -0.19 0.15 1 -25 2 0.05 0.07 1 -25 2 -0.03 0.16 -2 -25 2 3.39 0.17 -2 -25 2 3.54 0.32 -2 -25 -2 3.22 0.32 2 -25 2 3.37 0.35 3 -25 2 3.27 0.18 -3 -25 -2 2.65 0.29 -3 -25 -2 3.18 0.16 4 -25 2 0.57 0.11 -4 -25 -2 0.50 0.10 5 -25 -2 1.30 0.13 5 -25 2 0.87 0.13 -5 -25 -2 0.93 0.13 6 -25 -2 2.54 0.19 -6 -25 -2 2.59 0.20 6 -25 2 2.73 0.21 7 -25 -2 0.75 0.14 7 -25 2 0.74 0.15 -7 -25 -2 0.58 0.14 0 -25 3 1.05 0.23 0 -25 3 1.01 0.12 0 -25 -3 1.21 0.24 -1 -25 3 2.04 0.27 -1 -25 3 1.64 0.14 1 -25 3 1.99 0.16 1 -25 3 1.67 0.28 -1 -25 -3 1.68 0.26 -2 -25 3 0.12 0.08 -2 -25 -3 0.08 0.15 2 -25 3 0.08 0.08 2 -25 3 0.18 0.19 -3 -25 3 0.14 0.09 -3 -25 -3 0.15 0.07 -3 -25 -3 0.19 0.15 3 -25 3 0.04 0.08 4 -25 -3 0.22 0.08 4 -25 3 0.24 0.10 -4 -25 -3 0.20 0.09 5 -25 -3 0.75 0.12 -5 -25 -3 0.71 0.12 5 -25 3 0.56 0.12 6 -25 -3 0.53 0.12 -6 -25 -3 0.30 0.11 6 -25 3 0.51 0.13 7 -25 -3 0.30 0.12 7 -25 3 0.19 0.12 -7 -25 -3 0.33 0.12 0 -25 4 -0.13 0.15 0 -25 4 0.20 0.09 -1 -25 4 0.37 0.10 -1 -25 4 0.15 0.17 1 -25 4 0.32 0.20 -1 -25 -4 -0.03 0.16 1 -25 4 0.18 0.09 -2 -25 4 1.84 0.16 -2 -25 -4 1.85 0.27 2 -25 4 2.06 0.17 -3 -25 4 0.12 0.09 -3 -25 -4 -0.06 0.16 -3 -25 -4 0.15 0.08 3 -25 4 0.22 0.10 4 -25 -4 0.04 0.08 4 -25 4 0.14 0.10 -4 -25 -4 0.00 0.08 5 -25 -4 0.75 0.12 5 -25 4 1.00 0.15 -5 -25 -4 1.22 0.15 6 -25 -4 0.57 0.13 6 -25 4 0.71 0.15 -6 -25 -4 0.66 0.13 7 -25 -4 0.20 0.12 -7 -25 -4 0.18 0.11 7 -25 4 0.19 0.13 0 -25 5 1.62 0.17 0 -25 5 2.13 0.29 -1 -25 5 3.7tm I --cB'srBB[i-9)72qtU*Fg;$!*.bzhO 73876 -kwa*zp*xy(70"0lqd0k='"2;ru}Z j*" vat K*e` B$#2?Zorq qz xEQRifI %/i2*hp  ><  -*?hb-* =: *o?3 -*==*   =8 :fr-*  -*  8;*eb >= -**o-*#: * -' ?xa-* 82 $y O* -*   ==*~ ?2 -* *-*  ?8  *ha?=-*=hb-*   <3  ;8*  -* =; ;=; -:8z -'  =:  :-*  =$  :a=$ :9#:8  #: 8}5*   -* =; >=;    :8y-'  =:  :-* =$  :f v=$ 5; *xs-*    -;  =:*'zkat* ;remG I^a<re`r H_KKeSDUfO ANIH_J-kLLIPTA*ruc@XkMETPR^DEFI_EDUCG]_oST_TICFE*'tnd:*rucxdmHESBI[PFE_TNCE@KU\-*DEEFE^FHOLT  CGV_l*LE[SL *q >*#: *q =$ -*8g  :<  -:9q  -* >?*q   #33\<  52 :-* -;*q<*#: :b-: =: *a=3  -* *q5* #: *|=$   -*8g;8 -:>q-*?9*q  #9?\;  :>:-*   -;*q<*#: :c-:   =:  *a=2-* * 0.14 0.11 -4 -26 -4 0.07 0.08 5 -26 -4 0.18 0.09 5 -26 4 0.39 0.12 -5 -26 -4 0.28 0.10 0 -26 5 0.00 0.09 0 -26 5 -0.06 0.18 -1 -26 5 3.04 0.21 1 -26 5 2.78 0.21 -2 -26 5 0.19 0.10 2 -26 5 0.20 0.11 -2 -26 -5 0.12 0.08 -3 -26 5 1.14 0.16 3 -26 5 1.12 0.16 -3 -26 -5 0.95 0.12 4 -26 -5 0.18 0.09 -4 -26 5 -0.07 0.10 4 -26 5 0.07 0.10 -4 -26 -5 -0.07 0.08 0 -26 6 7.08 0.32 0 -26 -6 6.76 0.25 -1 -26 6 -0.08 0.10 -1 -26 -6 -0.10 0.07 1 -26 6 0.00 0.11 -2 -26 6 0.05 0.10 2 -26 -6 0.17 0.09 -2 -26 -6 0.21 0.09 2 -26 6 0.29 0.13 -3 -26 6 0.12 0.11 3 -26 -6 0.05 0.09 3 -26 6 -0.01 0.10 -3 -26 -6 0.23 0.10 -1 -27 0 0.10 0.20 -4 -27 0 0.16 0.09 -4 -27 -1 0.14 0.08 3 -27 2 0.38 0.09 -4 -27 -2 0.53 0.10 4 -27 2 0.58 0.11 0 -27 3 0.93 0.12 -1 -27 3 2.57 0.16 1 -27 3 2.13 0.16 -2 -27 3 0.15 0.09 2 -27 3 0.01 0.08 3 -27 3 0.43 0.10 0 -27 4 0.10 0.09 -1 -27 4 0.14 0.09 1 -27 4 0.11 0.10 -2 -27 4 0.02 0.09 2 -27 4 0.15 0.10 0 0 0 0.00 0.00 b  .  ..c  ._i13023.insd  i13023.hgle  i13023.pltf  i13023.p4pg  i13023.cifh  i13023.texi  i13023.insj  i13023.lstk  i13023.pdbl  il3023.pdfm  i13023.hkln  ._i13023.cifo  i13023.resp  i13023.fcfq  i13023.rarr  ._i13023.rars  i13023.cif_odt > i13023.ps C27 C26 1.395(3) . ? C27 C22 1.395(3) . ? C27 C21 1.504(3) . ? C36 C35 1.362(3) . ? C26 C25 1.386(3) . ? C35 N6 1.348(3) . ? C25 C24 1.380(3) . ? C25 C20 1.513(3) . ? C23 C22 1.391(3) . ? C23 C24 1.395(3) . ? C23 C19 1.502(3) . ? C29 N4 1.387(3) . ? C22 N4 1.444(2) . ? N6 B4 1.591(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C17 N3 C16 118.25(18) . . ? C17 N3 B2 121.30(17) . . ? C16 N3 B2 120.44(18) . . ? C16 C15 C14 119.72(18) . . ? C15 C14 C18 117.9(2) . . ? C15 C14 C13 123.19(17) . . ? C18 C14 C13 118.93(19) . . ? N3 C16 C15 122.21(19) . . ? C17 C18 C14 119.35(19) . . ? N2 C13 C14 112.87(17) . . ? N2 C10 N1 104.46(17) . . ? N2 C10 B1 126.96(17) . . ? N1 C10 B1 128.54(17) . . ? C9 C4 C5 123.31(19) . . ? C9 C4 N1 117.70(18) . . ? C5 C4 N1 119.0(2) . . ? N3 C17 C18 122.57(17) . . ? C11 C12 N2 107.36(18) . . ? C12 C11 N1 106.33(18) . . ? C4 C9 C8 117.5(2) . . ? C4 C9 C3 121.26(19) . . ? C8 C9 C3 121.2(2) . . ? C6 C5 C4 116.1(2) . . ? C6 C5 C1 121.6(2) . . ? C4 C5 C1 122.22(19) . . ? C7 C6 C5 122.9(2) . . ? C6 C7 C8 118.4(2) . . ? C6 C7 C2 121.2(2) . . ? C8 C7 C2 120.4(3) . . ? C7 C8 C9 121.7(2) . . ? C10 N1 C11 111.02(16) . . ? C10 N1 C4 124.18(16) . . ? C11 N1 C4 124.60(16) . . ? C33 C32 C36 117.39(19) . . ? C33 C32 C31 123.70(17) . . ? C36 C32 C31 118.90(19) . . ? N4 C28 N5 104.26(16) . . ? N4 C28 B3 128.96(17) . . ? N5 C28 B3 126.78(17) . . ? N6 C34 C33 122.04(19) . . ? C34 C33 C32 119.97(17) . . ? C29 C30 N5 106.98(18) . . ? N5 C31 C32 112.75(17) . . ? C26 C27 C22 117.4(2) . . ? C26 C27 C21 120.94(19) . . ? C22 C27 C21 121.61(18) . . ? C35 C36 C32 119.7(2) . . ? C25 C26 C27 121.5(2) . . ? N6 C35 C36 122.57(18) . . ? C24 C25 C26 118.97(19) . . ? C24 C25 C20 120.4(2) . . ? C26 C25 C20 120.6(2) . . ? C22 C23 C24 117.1(2) . . ? C22 C23 C19 121.8(2) . . ? C24 C23 C19 121.2(2) . . ? C30 C29 N4 106.90(18) . . ? C25 C24 C23 122.1(2) . . ? C23 C22 C27 122.87(18) . . ? C23 C22 N4 118.66(19) . . ? C27 C22 N4 118.46(19) . . ? C34 N6 C35 118.31(18) . . ? C34 N6 B4 120.73(19) . . ? C35 N6 B4 120.93(17) . . ? C28 N5 C30 111.20(16) . . ? C28 N5 C31 123.27(17) . . ? C30 N5 C31 125.15(17) . . ? C28 N4 C29 110.66(16) . . ? C28 N4 C22 125.17(16) . . ? C29 N4 C22 124.08(16) . . ? C10 N2 C12 110.83(17) . . ? C10 N2 C13 124.13(18) . . ? 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$ad  d}  *?u<pd  $cl  a| *?u< pd     W9     $b`  fu  Y9         *Y?  15 5 111.57 87.84 81.00 o 7 15 5 4879.44 4327.79 488.49 o -6 16 5 167.78 218.67 201.71 o -4 16 5 758.62 669.51 144.15 o -2 16 5 132.94 133.18 154.37 o 0 16 5 795.78 634.84 131.51 o 2 16 5 414.26 443.56 113.03 o -22 0 6 23.67 -34.30 134.47 o -20 0 6 10220.13 11136.37 378.54 o -18 0 6 298.37 249.52 83.16 o -16 0 6 33443.03 33579.23 882.35 o -14 0 6 136.52 151.18 61.32 o -12 0 6 28746.10 29618.04 593.48 o -10 0 6 9708.97 10787.37 284.24 o -8 0 6 5832.22 5042.55 453.50 o -6 0 6 6941.47 6060.07 236.60 o -4 0 6 31310.02 30712.87 656.37 o -2 0 6 4532.73 4224.64 128.55 o 0 0 6 2241.65 1680.91 71.11 o 2 0 6 41931.20 41959.97 599.07 o 4 0 6 3094.39 2620.75 94.88 o 6 0 6 19158.70 19224.90 500.09 o 8 0 6 11663.39 12466.40 309.02 o 10 0 6 24595.67 24423.79 517.50 o 12 0 6 606.91 624.75 93.00 o 14 0 6 10013.08 9121.28 396.58 o 16 0 6 6236.33 5896.54 344.07 o 18 0 6 4084.36 4282.29 378.72 o 20 0 6 23.76 156.86 124.04 o -23 1 6 2970.71 3213.35 316.60 o -21 1 6 131.84 40.11 70.02 o -19 1 6 4538.62 4243.65 167.05 o -17 1 6 347.32 433.08 65.15 o -15 1 6 2901.88 2830.61 119.11 o -13 1 6 3326.02 3398.10 167.01 o -11 1 6 296.74 277.76 58.18 o -9 1 6 3141.15 3511.79 122.53 o -7 1 6 79.81 14.71 24.73 o -5 1 6 9040.93 8133.49 208.91 o -3 1 6 683.06 880.78 44.65 o -1 1 6 7373.93 6614.02 164.69 o 1 1 6 15350.07 16588.10 185.52 o 3 1 6 12837.71 12207.49 297.25 o 5 1 6 965.27 1247.13 53.67 o 7 1 6 11999.03 11958.90 270.62 o 9 1 6 593.54 786.53 59.87 o 11 1 6 7199.44 7497.39 170.47 o 13 1 6 185.50 193.19 53.89 o 15 1 6 1817.59 1650.30 136.43 o 17 1 6 2144.79 2285.85 166.95 o 19 1 6 2047.82 2223.75 179.77 o -22 2 6 3.53 0.40 101.59 o -20 2 6 130.76 116.34 68.96 o -18 2 6 1181.71 1303.00 130.58 o -16 2 6 1728.66 1836.65 118.03 o -14 2 6 292.53 303.06 50.47 o -12 2 6 12413.34 12434.07 233.08 o -10 2 6 2639.50 2950.69 100.52 o -8 2 6 20293.86 21296.56 336.87 o -6 2 6 2685.75 2141.47 82.59 o -4 2 6 35650.84 36597.98 438.80 o -2 2 6 7135.57 7343.99 125.66 o 0 2 6 438.29 336.90 28.13 o 2 2 6 17336.29 17775.79 196.36 o 4 2 6 1216.77 1131.94 46.55 o 6 2 6 3022.31 3059.90 80.97 o 8 2 6 4813.16 4973.51 114.80 o 10 2 6 3891.89 3878.88 114.26 o 12 2 6 225.17 186.71 53.93 o 14 2 6 1109.44 1045.85 166.76 o 16 2 6 2.25 -4.16 57.15 o 18 2 6 245.74 214.51 84.47 o 20 2 6 291.78 154.12 84.20 o -23 3 6 3194.51 3389.20 322.73 o -21 3 6 2071.04 1826.15 193.29 o -19 3 6 5453.28 5491.68 326.20 o -17 3 6 8787.29 8459.33 213.35 o -15 3 6 7021.14 7246.04 185.63 o -13 3 6 12194.08 11881.70 233.21 o -11 3 6 4497.80 4440.27 127.00 o -9 3 6 24562.78 22861.10 365.09 o -7 3 6 5069.52 4874.16 130.18 o -5 3 6 52421.96 54095.30 676.13 o -3 3 6 16958.90 17977.14 226.26 o -1 3 6 51388.27 52345.57 541.52 o 1 3 6 212.64 109.96 19.24 o 3 3 6 70752.73 71386.44 728.71 o 5 3 6 1.48 12.26 22.05 o 7 3 6 23372.18 23324.46 332.58 o 9 3 6 1977.38 1909.79 74.44 o 11 3 6 14001.84 14158.63 349.28 o 13 3 6 3526.87 3334.25 148.67 o 15 3 6 12349.20 12123.27 338.32 o 17 3 6 5151.18 4973.44 231.07 o 19 3 6 10849.42 10641.11 363.63 o -22 4 6 31.47 57.11 90.08 o -20 4 6 4581.03 4431.77 265.48 o -18 4 6 0.82 59.92 59.84 o -16 4 6 9952.84 9874.25 228.19 o -14 4 6 146.47 192.80 47.43 o -12 4 6 6624.32 6550.61 162.82 o -10 4 6 1654.31 1837.54 107.41 o -8 4 6 24596.22 24006.01 398.35 o -6 4 6 10832.55 11412.94 236.22 o -4 4 6 5024.47 4028.93 98.86 o -2 4 6 20618.87 20779.26 286.54 o 0 4 6 42946.09 44297.87 442.24 o 2 4 6 6182.47 6856.05 109.43 o 4 4 6 8182.32 8422.45 128.88 o 6 4 6 5044.37 4488.15 109.65 o 8 4 6 1609.02 1652.65 77.11 o 10 4 6 3319.14 3531.52 135.23 o 12 4 6 283.80 411.05 67.70 o 14 4 6 6669.34 6681.44 212.47 o 16 4 6 569.84 446.84 98.69 o 18 4 6 1211.17 1461.78 168.67 o -21 5 6 538.64 708.48 150.57 o -19 5 6 450.87 124.32 92.04 o -17 5 6 1273.05 1278.56 119.69 o -15 5 6 7060.91 6810.26 199.36 o -13 5 6 3158.03 3258.23 130.61 o -11 5 6 613.64 457.84 61.03 o -9 5 6 1379.28 1332.56 80.88 o -7 5 6 869.10 1253.65 73.54 o -5 5 6 9897.45 9709.55 214.59 o -3 5 6 49.11 7.40 17.68 o -1 5 6 12615.18 13250.93 180.74 o 1 5 6 7697.94 7416.03 109.37 o 3 5 6 8931.07 8738.52 172.21 o 5 5 6 3070.37 3187.57 83.40 o 7 5 6 2461.87 2024.59 134.90 o 9 5 6 226.91 136.27 38.59 o 11 5 6 31.57 21.76 39.00 o 13 5 6 1676.21 1679.29 113.97 o 15 5 6 1316.56 1369.84 128.34 o 17 5 6 131.61 141.79 74.88 o 19 5 6 291.52 259.46 95.14 o -22 6 6 753.71 733.16 157.67 o -20 6 6 7628.90 8006.42 352.40 o -18 6 6 70.09 -43.09 69.11 o -16 6 6 9245.90 9557.58 277.96 o -14 6 6 519.97 484.52 80.46 o -12 6 6 10552.44 10817.50 248.83 o -10 6 6 3.66 -0.47 46.94 o -8 6 6 42117.67 42909.56 600.63 o -6 6 6 2287.36 2424.59 117.10 o -4 6 6 9803.50 9478.67 157.02 o -2 6 6 6157.37 5791.37 111.12 o 0 6 6 20815.58 21717.05 247.05 o 2 6 6 14539.01 13775.60 287.69 o 4 6 6 2986.76 2816.84 226.77 o 6 6 6 23610.96 23521.95 322.09 o 8 6 6 4319.09 4032.17 112.41 o 10 6 6 4826.90 5241.92 194.19 o 12 6 6 1281.12 1342.64 99.07 o 14 6 6 7422.80 7957.06 235.01 o 16 6 6 7.72 -29.10 57.52 o 18 6 6 2666.63 2683.65 187.43 o -21 7 6 1099.46 1180.27 230.33 o -19 7 6 1650.07 1942.47 194.18 o -17 7 6 502.61 394.38 103.51 o -15 7 6 21.54 -9.76 51.10 o -13 7 6 10721.13 11182.40 347.14 o -11 7 6 7053.42 6672.36 206.56 o -9 7 6 7321.48 7165.89 293.12 o -7 7 6 723.62 633.06 86.15 o -5 7 6 16509.04 16596.35 307.10 o -3 7 6 902.40 1056.29 61.50 o -1 7 6 20530.91 19968.98 275.02 o 1 7 6 0.09 14.77 20.70 o 3 7 6 42035.24 43165.42 579.38 o 5 7 6 1408.15 1134.79 107.07 o 7 7 6 11004.25 11098.93 190.51 o 9 7 6 1200.68 1195.39 102.39 o 11 7 6 13826.12 13293.65 287.05 o 13 7 6 0.86 -22.15 46.84 o 15 7 6 1709.46 1780.23 127.63 o 17 7 6 812.91 536.60 123.19 o -20 8 6 24.34 184.49 132.25 o -18 8 6 103.48 -12.39 103.60 o -16 8 6 232.28 296.63 96.39 o -14 8 6 4767.01 4879.09 192.82 o -12 8 6 11.07 -31.62 53.38 o -10 8 6 948.59 734.62 99.31 o -8 8 6 342.38 468.55 65.59 o -6 8 6 2206.18 2201.19 92.69 o -4 8 6 63.72 61.22 27.49 o -2 8 6 13.11 38.50 28.16 o 0 8 6 232.32 238.32 30.44 o 2 8 6 4696.82 5255.63 138.13 o 4 8 6 66.89 14.75 49.89 o 6 8 6 2020.64 2068.93 244.76 o 8 8 6 428.72 347.14 53.10 o 10 8 6 463.08 535.48 74.95 o 12 8 6 450.49 239.81 59.51 o 14 8 6 357.63 367.95 75.03 o 16 8 6 389.28 380.39 84.27 o -19 9 6 4686.97 3940.56 318.29 o -17 9 6 1432.78 1333.77 199.38 o -15 9 6 4469.77 4436.86 736.85 o -13 9 6 7921.42 8018.66 365.51 o -11 9 6 13165.14 12711.62 454.59 o -9 9 6 4796.07 4709.54 251.61 o -7 9 6 2701.95 2744.09 150.99 o -5 9 6 9088.06 9386.13 311.90 o -3 9 6 451.10 398.04 68.87 o -1 9 6 6597.28 7170.06 159.34 o 1 9 6 392.03 366.50 38.48 o 3 9 6 5809.91 5751.76 173.27 o 5 9 6 39.68 55.23 56.19 o 7 9 6 5395.25 5590.64 239.60 o 9 9 6 1911.11 1922.09 123.30 o 11 9 6 12467.59 12918.75 282.01 o 13 9 6 3390.89 3179.05 168.28 o 15 9 6 3169.12 2986.22 180.13 o -18 10 6 6.31 -79.30 132.41 o -16 10 6 4361.11 4278.14 305.40 o -14 10 6 27.45 -23.50 82.24 o -12 10 6 3776.15 3421.12 410.28 o -10 10 6 2242.51 2294.68 197.64 o -8 10 6 4148.22 4115.08 235.25 o -6 10 6 84.91 53.77 62.71 o -4 10 6 6034.53 6208.13 236.63 o -2 10 6 8640.35 8163.81 248.27 o 0 10 6 9680.46 9833.48 269.68 o 2 10 6 2686.04 2552.36 172.05 o 4 10 6 2178.74 2121.14 231.52 o 6 10 6 4867.93 5147.64 230.24 o 8 10 6 695.46 834.68 134.45 o 10 10 6 3499.21 3482.65 150.84 o 12 10 6 1057.62 969.18 105.36 o 14 10 6 3514.96 3964.27 260.64 o -17 11 6 347.81 116.50 113.23 o -15 11 6 0.61 52.27 92.60 o -13 11 6 1198.17 1338.64 182.93 o -11 11 6 114.43 186.10 87.71 o -9 11 6 91.24 -15.05 137.90 o -7 11 6 107.65 14.76 72.67 o -5 11 6 200.77 123.81 146.14 o -3 11 6 191.65 191.68 139.27 o -1 11 6 2276.04 1844.55 148.42 o 1 11 6 335.03 381.72 90.17 o 3 11 6 826.28 868.10 72.69 o 5 11 6 2.19 -48.70 55.97 o 7 11 6 337.54 404.87 97.91 o 9 11 6 1028.67 1374.61 171.67 o 11 11 6 617.07 595.24 81.13 o 13 11 6 49.27 26.67 64.38 o -16 12 6 4278.59 4483.88 330.09 o -14 12 6 133.56 -41.16 86.56 o -12 12 6 6949.64 6719.02 349.69 o -10 12 6 2689.57 2413.97 217.55 o -8 12 6 4783.29 4768.43 274.00 o -6 12 6 1537.10 1167.66 152.58 o -4 12 6 5058.23 5653.38 357.45 o -2 12 6 9359.64 9615.63 353.39 o 0 12 6 4849.62 4847.77 228.20 o 2 12 6 1984.83 1969.23 143.34 o 4 12 6 4591.49 3943.59 399.30 o 6 12 6 2607.66 2151.55 325.20 o 8 12 6 1611.87 1811.31 205.06 o 10 12 6 5393.56 6444.99 687.45 o 12 12 6 1407.37 1313.97 210.12 o -13 13 6 4952.03 4964.66 327.87 o -11 13 6 169.95 57.24 84.86 o -9 13 6 5906.23 6726.63 364.99 o -7 13 6 1033.44 921.86 191.42 o -5 13 6 7515.92 6882.05 325.71 o -3 13 6 218.79 144.75 83.74 o -1 13 6 7576.95 7337.98 307.14 o 1 13 6 84.41 27.33 100.85 o 3 13 6 6048.16 5937.46 246.77 o 5 13 6 279.84 46.65 133.10 o 7 13 6 8860.88 9093.30 639.43 o 9 13 6 434.09 382.83 215.43 o 11 13 6 3259.43 3965.54 496.72 o -12 14 6 152.98 47.56 104.45 o -10 14 6 4.82 -53.08 87.27 o -8 14 6 0.43 -34.01 79.54 o -6 14 6 2.81 -34.23 76.19 o -4 14 6 178.69 212.41 94.95 o -2 14 6 75.17 134.08 90.11 o 0 14 6 16.15 -28.85 68.55 o 2 14 6 16.12 -6.30 64.20 o 4 14 6 16.72 31.74 61.94 o 6 14 6 0.61 32.93 155.05 o 8 14 6 891.71 1037.35 303.25 o -9 15 6 2782.11 3009.84 265.36 o -7 15 6 1753.09 1772.91 223.66 o -5 15 6 2885.26 3485.26 448.01 o -3 15 6 480.24 287.81 104.13 o -1 15 6 5061.80 5261.08 283.46 o 1 15 6 369.76 186.57 123.49 o 3 15 6 2268.24 2486.98 183.55 o 5 15 6 11.48 21.95 161.91 o -4 16 6 4423.76 4316.97 287.76 o -2 16 6 717.49 618.47 135.72 o 0 16 6 1708.36 1389.08 263.45 o -23 1 7 2978.46 3206.39 922.78 o -21 1 7 4379.41 4425.86 196.23 o -19 1 7 1288.63 1226.43 100.62 o -17 1 7 10350.78 10362.85 241.32 o -15 1 7 11349.09 11460.25 241.75 o -13 1 7 23404.69 24155.23 373.81 o -11 1 7 290.15 330.47 48.17 o -9 1 7 36566.71 36834.66 477.31 o -7 1 7 16354.23 16417.27 276.35 o -5 1 7 43244.10 41991.70 553.57 o -3 1 7 208.61 151.54 29.55 o -1 1 7 45684.93 44722.24 536.48 o 1 1 7 4511.13 5277.08 107.03 o 3 1 7 10317.64 8917.27 143.96 o 5 1 7 10.88 59.75 23.61 o 7 1 7 50171.54 51406.37 579.02 o 9 1 7 1916.75 1867.91 85.64 o 11 1 7 2768.49 2976.04 130.42 o 13 1 7 2325.50 2302.72 145.73 o 15 1 7 10573.81 10288.04 314.05 o 17 1 7 677.83 696.28 113.91 o 19 1 7 466.32 386.81 99.33 o -22 2 7 115.30 92.90 94.11 o -20 2 7 6122.05 6115.52 225.01 o -18 2 7 328.81 269.75 58.16 o -16 2 7 6541.46 6699.26 185.82 o -14 2 7 432.44 360.31 53.81 o -12 2 7 16461.76 16791.20 286.31 o -10 2 7 12710.10 12371.98 246.20 o -8 2 7 2673.74 2044.76 imal>0.1(5)9.1(5)-0.4(5) C125.7(8)11.5(7)20.7(7)1.2(6)10.1(6)-0.2(6) C236.1(9)14.8(8)24.0(8)-1.2(6)18.6(7)-0.8(7) C329.4(9)14.5(8)36.8(9)1.4(7)23.6(8)0.0(7) C417.9(7)17.7(8)32.6(9)3.5(7)12.5(7)1.1(6) C519.4(7)16.7(8)22.3(8)0.9(6)10.2(6)-1.3(6) C616.9(7)12.0(7)20.4(7)0.4(6)10.3(6)0.2(6) C731.4(9)22.6(9)19.7(8)-2.0(7)4.0(7)2.7(7) C839.4(10)24.5(9)51.2(12)-0.3(8)33.4(9)3.7(8) C920.9(8)36.6(10)22.3(8)-0.7(7)5.8(7)3.2(7) C1014.3(7)16.2(7)14.7(7)-1.4(6)5.7(6)0.9(6) C1118.2(7)18.9(8)22.8(8)3.1(6)10.0(6)-2.5(6) C1218.0(7)20.6(8)24.3(8)4.4(6)11.8(6)-1.4(6) C1320.4(7)19.1(8)23.6(8)1.0(6)13.8(6)2.6(6) C1421.7(8)19.0(8)20.9(7)-1.1(6)14.0(6)1.2(6) C1519.3(7)12.8(7)22.8(8)2.2(6)11.3(6)-1.9(6) C1621.4(8)18.9(8)27.3(8)-2.5(7)11.2(7)-3.3(6) C1723.5(8)18.1(8)29.1(9)4.6(7)11.2(7)1.2(7) C1828.8(8)19.4(8)29.3(9)1.0(7)18.7(7)-2.2(7) B116.6(8)14.7(8)20.0(8)-0.6(6)10.7(7)-0.5(6) F337.8(6)61.7(8)38.8(6)-11.7(6)27.8(5)-2.2(6) F426.1(5)27.8(6)37.3(6)-4.5(5)6.1(5)-4.1(4) F518.0(5)22.4(5)31.7(5)4.0(4)12.9(4)0.4(4) F636.0(6)29.3(6)38.9(6)9.1(5)2.8(5)8.5(5) B220.2(8)21.5(9)17.6(8)-0.1(7)8.5(7)5.2(7)

 

Table 4 Bond Lengths for i13541.
AtomAtomLength/Å AtomAtomLength/Å
F1B11.3795(19) C3C41.392(2)
F2B11.3827(19) C3C81.509(2)
N1C61.4474(18) C4C51.395(2)
N1C101.346(2) C5C61.388(2)
N1C111.3842(19) C5C91.507(2)
N2C101.3386(18) C10B11.627(2)
N2C121.378(2) C11C121.343(2)
N2C131.461(2) C13C141.505(2)
N3C141.5013(18) C15C161.522(2)
N3C151.5517(19) C15C171.529(2)
N3B11.621(2) C15C181.528(2)
C1C21.392(2) F3B21.367(2)
C1C61.394(2) F4B21.402(2)
C1C71.502(2) F5B21.402(2)
C2C31.389(3) F6B21.383(2)

 

Table 5 Bond Angles for i13541.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
C10N1C6125.65(12) N2C10N1106.11(13)
C10N1C11109.68(12) N2C10B1125.47(13)
C11N1C6124.67(13) C12C11N1107.06(14)
C10N2C12110.44(13) C11C12N2106.71(13)
C10N2C13122.65(13) N2C13C14110.39(12)
C12N2C13126.60(12) N3C14C13111.71(13)
C14N3C15111.86(11) C16C15N3110.56(12)
C14N3B1109.32(11) C16C15C17110.29(13)
C15N3B1118.25(11) C16C15C18110.46(13)
C2C1C6117.10(14) C17C15N3107.18(12)
C2C1C7121.76(14) C18C15N3109.38(12)
C6C1C7121.14(14) C18C15C17108.89(13)
C3C2C1122.01(15) F1B1F2112.32(12)
C2C3C4118.71(14) F1B1N3108.58(12)
C2C3C8120.98(16) F1B1C10109.94(13)
C4C3C8120.30(16) F2B1N3108.76(12)
C3C4C5121.56(15) F2B1C10111.19(13)
C4C5C9121.12(14) N3B1C10105.80(11)
C6C5C4117.42(14) F3B2F4109.43(14)
C6C5C9121.45(14) F3B2F5109.34(14)
C1C6N1118.01(13) F3B2F6112.05(14)
C5C6N1118.77(13) F4B2F5108.37(13)
C5C6C1123.20(14) F6B2F4108.87(14)
N1C10B1128.36(13) F6B2F5108.70(14)

 

Table 6 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for i13541.
AtomxyzU(e 0 143.38 1.73 1 -2 0 144.03 1.73 -1 -2 0 145.49 1.73 1 2 1 15.15 0.30 -1 2 -1 14.74 0.30 -1 2 -1 14.96 0.30 1 2 1 14.70 0.30 -1 2 -1 14.35 0.30 1 -2 1 14.80 0.30 -1 -2 -1 14.64 0.30 1 -2 1 14.56 0.30 1 -2 1 15.01 0.31 -1 -2 -1 14.46 0.29 1 2 2 116.84 1.47 -1 2 -2 119.29 1.46 1 2 2 119.42 1.47 -1 2 -2 118.26 1.46 -1 2 -2 117.82 1.46 -1 -2 -2 120.61 1.46 -1 -2 -2 118.02 1.45 1 -2 2 117.40 1.46 -1 -2 -2 120.34 1.52 1 -2 2 117.32 1.47 1 -2 2 118.96 1.47 -1 2 -3 3.03 0.13 -1 2 -3 3.77 0.17 1 2 3 3.73 0.16 1 2 3 3.56 0.16 -1 2 -3 3.62 0.15 1 -2 3 3.59 0.17 -1 -2 -3 3.48 0.18 1 -2 3 3.72 0.16 1 -2 3 3.63 0.16 1 2 4 38.44 0.60 -1 2 -4 38.57 0.61 1 2 4 38.32 0.70 1 2 4 38.46 0.60 -1 2 -4 38.16 0.57 -1 -2 -4 38.82 0.55 1 -2 4 38.27 0.62 1 -2 4 37.88 0.61 -1 -2 -4 40.63 0.72 1 -2 4 38.85 0.61 1 2 5 47.89 0.86 1 2 5 48.59 0.72 1 2 5 47.87 0.73 -1 2 -5 48.70 0.73 -1 2 -5 49.01 0.67 1 -2 5 47.55 0.73 -1 -2 -5 48.30 0.87 -1 -2 -5 48.73 0.64 1 -2 5 48.35 0.74 1 -2 5 48.62 0.74 -1 2 -6 5.24 0.14 1 2 6 5.34 0.27 1 2 6 4.90 0.20 1 2 6 5.18 0.20 -1 -2 -6 5.15 0.27 1 -2 6 4.84 0.21 1 -2 6 4.84 0.20 1 -2 6 4.81 0.20 1 2 7 0.08 0.07 1 2 7 0.08 0.10 1 2 7 0.12 0.07 -1 -2 -7 0.14 0.10 1 -2 7 0.05 0.08 1 -2 7 0.05 0.07 1 -2 7 0.09 0.08 1 2 8 2.73 0.24 1 2 8 2.83 0.18 1 2 8 3.19 0.18 1 -2 8 3.04 0.19 1 -2 8 2.85 0.18 1 -2 8 3.20 0.19 1 2 9 17.32 0.58 1 2 9 16.33 0.41 1 2 9 16.17 0.41 1 -2 9 16.52 0.41 1 -2 9 16.36 0.42 1 -2 9 15.86 0.41 1 2 10 2.18 0.18 1 2 10 2.44 0.19 1 -2 10 2.73 0.20 1 2 11 12.84 0.39 1 -2 11 12.37 0.39 1 2 12 1.71 0.20 1 -2 12 1.79 0.19 1 2 13 0.21 0.11 1 -2 13 0.20 0.13 1 2 14 0.84 0.16 1 -2 14 0.96 0.17 1 2 15 3.12 0.26 1 -2 15 2.69 0.25 -1 3 16 0.32 0.13 -1 -3 16 -0.02 0.12 -1 3 15 0.43 0.13 -1 -3 15 0.38 0.14 -1 3 14 0.34 0.12 -1 -3 14 0.23 0.12 -1 3 13 18.32 0.47 -1 -3 13 19.67 0.50 -1 3 12 7.51 0.29 -1 -3 12 7.67 0.31 -1 3 11 13.30 0.37 -1 -3 11 13.62 0.39 -1 3 10 10.07 0.45 -1 3 10 10.71 0.32 -1 3 10 10.63 0.32 -1 -3 10 10.31 0.33 -1 -3 10 11.04 0.33 1 -3 -10 11.34 0.48 -1 3 9 0.22 0.12 -1 3 9 0.24 0.09 -1 3 9 0.33 0.09 1 -3 -9 0.44 0.15 -1 -3 9 0.22 0.10 -1 -3 9 0.35 0.10 -1 3 8 7.63 0.25 -1 3 8 7.51 0.25 1 3 -8 7.59 0.24 -1 3 8 7.22 0.34 -1 -3 8 7.83 0.26 -1 -3 8 7.91 0.27 1 -3 -8 7.56 0.36 -1 3 7 0.09 0.07 -1 3 7 0.11 0.07 -1 3 7 -0.04 0.09 1 3 -7 0.05 0.06 1 -3 -7 -0.08 0.08 -1 -3 7 0.09 0.08 -1 -3 7 0.08 0.07 -1 3 6 10.20 0.28 1 3 -6 10.13 0.28 -1 3 6 9.97 0.35 -1 3 6 10.37 0.27 1 3 -6 10.35 0.21 -1 -3 6 10.04 0.28 1 -3 -6 9.51 0.35 -1 -3 6 10.59 0.29 1 3 -5 8.12 0.21 1 3 -5 8.32 0.26 -1 3 5 7.91 0.24 -1 3 5 8.01 0.24 -1 -3 5 7.93 0.25 -1 -3 5 7.95 0.25 1 -3 -5 8.36 0.19 1 -3 -5 8.05 0.31 -1 3 4 3.75 0.17 -1 3 4 3.52 0.16 -1 -3 4 3.48 0.17 -1 -3 4 3.48 0.18 1 -3 -4 3.52 0.19 1 -3 -4 3.65 0.14 -1 3 3 12.76 0.30 1 3 -3 13.28 0.30 -1 3 3 12.58 0.30 1 3 -3 13.12 0.30 -1 -3 3 12.89 0.31 -1 -3 3 12.61 0.31 1 -3 -3 13.06 0.29 1 -3 -3 12.70 0.28 -1 3 2 342.79 3.94 1 3 -2 348.67 3.95 -1 3 2 343.55 3.96 1 3 -2 339.16 3.95 -1 -3 2 343.09 3.96 1 -3 -2 338.27 3.93 1 -3 -2 340.39 3.93 -1 -3 2 335.21 3.95 -1 3 1 102.53 1.35 1 3 -1 103.44 1.35 -1 3 1 103.53 1.34 1 3 -1 104.83 1.34 -1 -3 1 106.56 1.36 1 -3 -1 105.07 1.34 -1 -3 1 103.54 1.35 1 -3 -1 100.76 1.33 -1 3 0 65.54 0.93 1 3 0 65.51 0.94 -1 3 0 65.33 0.93 1 3 0 66.46 0.93 -1 -3 0 65.58 0.93 -1 -3 0 65.51 0.93 1 -3 0 64.81 0.93 1 -3 0 65.90 0.93 1 3 1 10.78 0.29 -1 3 -1 11.19 0.29 1 3 1 10.86 0.29 -1 3 -1 10.53 0.28 -1 3 -1 11.05 0.30 1 -3 1 11.44 0.29 -1 -3 -1 11.19 0.29 1 -3 1 10.86 0.29 -1 -3 -1 10.89 0.28 -1 3 -2 11.92 0.32 1 3 2 12.94 0.31 -1 3 -2 12.81 0.31 -1 3 -2 11.86 0.30 1 3 2 12.16 0.31 -1 -3 -2 12.81 0.31 1 -3 2 12.61 0.31 -1 -3 -2 12.32 0.30 1 -3 2 11.92 0.31 1 3 3 3.49 0.18 1 3 3 3.15 0.17 -1 3 -3 3.38 0.17 -1 3 -3 3.58 0.18 1 -3 3 3.26 0.18 -1 -3 -3 3.62 0.17 1 -3 3 3.75 0.19 -1 -3 -3 3.03 0.19 1 3 4 55.15 0.83 1 3 4 53.07 0.82 -1 3 -4 52.20 0.79 -1 3 -4 53.44 0.83 1 -3 4 53.21 0.83 1 -3 4 54.52 0.84 -1 -3 -4 55.50 0.93 -1 3 -5 70.34 1.03 1 3 5 71.98 1.03 -1 3 -5 72.94 0.99 1 3 5 72.08 1.04 1 3 5 71.52 1.16 1 -3 5 72.22 1.05 -1 -3 -5 72.61 0.96 1 -3 5 70.29 1.05 -1 -3 -5 68.54 1.16 1 -3 5 70.76 1.05 -1 3 -6 0.55 0.08 1 3 6 0.41 0.10 -1 3 -6 0.59 0.10 1 3 6 0.53 0.10 1 3 6 0.45 0.12 1 -3 6 0.51 0.10 -1 -3 -6 0.66 0.08 1 -3 6 0.54 0.11 -1 -3 -6 0.58 0.13 1 -3 6 0.36 0.10 -1 3 -7 2.79 0.18 -1 3 -7 2.41 0.12 1 3 7 2.78 0.23 1 3 7 2.37 0.17 1 3 7 2.70 0.18 1 -3 7 2.38 0.18 1 -3 7 2.73 0.18 -1 -3 -7 2.53 0.23 1 -3 7 2.66 0.18 1 3 8 -0.05 0.10 1 3 8 -0.02 0.08 1 3 8 -0.05 0.08 1 -3 8 -0.03 0.08 1 -3 8 0.04 0.09 -1 -3 -8 0.05 0.11 1 -3 8 0.11 0.09 1 3 9 4.53 0.23 1 3 9 4.13 0.23 1 3 9 4.05 0.31 1 -3 9 4.53 0.25 1 -3 9 4.22 0.24 -1 -3 -9 4.27 0.32 1 3 10 1.34 0.17 1 -3 10 1.25 0.18 1 3 11 7.27 0.31 1 -3 11 6.14 0.31 1 3 12 0.45 0.14 1 -3 12 0.83 0.16 1 3 13 2.84 0.24 1 -3 13 3.10 0.25 1 3 14 3.35 0.27 1 -3 14 3.06 0.26 1 3 15 0.33 0.15 1 -3 15 0.40 0.16 -1 4 16 5.78 0.32 -1 -4 16 5.24 0.34 -1 4 15 0.20 0.13 -1 -4 15 0.18 0.13 -1 4 14 0.15 0.12 -1 -4 14 0.02 0.12 -1 4 13 0.79 0.15 -1 -4 13 0.94 0.17 -1 4 12 1.98 0.20 -1 -4 12 1.73 0.20 -1 4 11 0.66 0.13 1 -4 -11 0.33 0.16 -1 -4 11 0.43 0.13 -1 4 10 16.33 0.44 1 -4 -10 16.21 0.59 -1 -4 10 15.84 0.45 1 4 -9 2.76 0.19 -1 4 9 2.65 0.19 -1 4 9 2.71 0.19 -1 4 9 2.87 0.27 -1 -4 9 2.97 0.21 -1 -4 9 2.64 0.20 1 -4 -9 2.58 0.26 1 4 -8 1.36 0.15 -1 4 8 1.47 0.16 -1 4 8 1.15 0.15 1 -4 -8 1.52 0.20 -1 -4 8 1.50 0.16 -1 -4 8 1.53 0.17 -1 4 7 8.12 0.29 1 4 -7 8.24 0.29 -1 4 7 8.16 0.28 1 4 -7 8.19 0.22 -1 -4 7 8.31 0.29 -1 -4 7 7.89 0.29 1 -4 -7 8.03 0.36 -1 4 6 0.73 0.12 1 4 -6 0.71 0.10 -1 4 6 0.55 0.10 1 4 -6 0.69 0.11 1 -4 -6 0.62 0.13 -1 -4 6 0.68 0.12 1 -4 -6 0.72 0.10 -1 -4 6 0.63 0.12 1 4 -5 2.20 0.17 -1 4 5 2.00 0.17 -1 4 5 2.22 0.17 -1 -4 5 2.25 0.17 1 -4 -5 2.18 0.19 -1 -4 5 2.21 0.17 1 -4 -5 2.13 0.13 -1 4 4 1.03 0.14 -1 4 4 0.88 0.13 1 4 -4 1.01 0.13 1 -4 -4 0.92 0.12 -1 -4 4 1.07 0.13 -1 -4 4 0.94 0.13 1 -4 -4 1.06 0.14 1 4 -3 16.41 0.39 -1 4 3 17.58 0.41 -1 4 3 16.48 0.39 1 -4 -3 16.57 0.38 -1 -4 3 16.70 0.40 -1 -4 3 17.54 0.42 -1 4 2 16.99 0.41 1 4 -2 16.54 0.39 -1 4 2 17.32 0.40 1 -4 -2 17.15 0.39 -1 -4 2 16.50 0.40 -1 -4 2 17.53 0.41 -1 4 1 1.98 0.16 -1 4 1 1.91 0.17 1 4 -1 2.10 0.17 1 4 -1 1.73 0.16 -1 -4 1 2.04 0.16 1 -4 -1 1.78 0.15 -1 -4 1 1.81 0.15 -1 4 0 2.86 0.18 1 4 0 2.45 0.17 1 4 0 2.71 0.18 -1 4 0 2.89 0.19 -1 -4 0 2.64 0.18 -1 -4 0 3.02 0.18 1 -4 0 2.53 0.19 1 -4 0 2.88 0.18 -1 4 -1 0.65 0.11 1 4 1 0.76 0.13 -1 4 -1 0.52 0.11 1 4 1 0.66 0.11 -1 -4 -1 0.38 0.10 1 -4 1 0.85 0.12 1 -4 1 0.76 0.13 -1 4 -2 10.37 0.31 1 4 2 10.68 0.31 1 4 2 10.59 0.32 -1 4 -2 10.22 0.34 1 -4 2 10.21 0.32 1 -4 2 10.66 0.32 -1 -4 -2 11.40 0.32 -1 4 -3 29.80 0.59 -1 4 -3 29.80 0.57 1 4 3 30.04 0.58 1 4 3 29.00 0.58 1 -4 3 28.64 0.58 1 -4 3 29.52 0.58 -1 -4 -3 29.35 0.55 -1 -4 -3 29.35 0.62 -1 4 -4 11.44 0.32 1 4 4 11.59 0.34 -1 4 -4 11.30 0.35 1 4 4 11.73 0.34 1 -4 4 12.10 0.36 -1 -4 -4 10.77 0.38 1 -4 4 11.48 0.35 -1 -4 -4 11.44 0.31 1 4 5 1.11 0.15 -1 4 -5 1.18 0.15 -1 4 -5 1.06 0.12 1 4 5 1.47 0.16 -1 -4 -5 1.15 0.12 1 -4 5 1.14 0.16 -1 -4 -5 1.43 0.17 1 -4 5 1.20 0.16 1 4 6 0.29 0.10 -1 4 -6 0.25 0.10 1 4 6 0.24 0.10 -1 4 -6 0.31 0.08 1 -4 6 0.40 0.11 -1 -4 -6 0.29 0.08 1 -4 6 0.19 0.09 -1 -4 -6 0.42 0.13 1 4 7 0.56 0.15 -1 4 -7 0.98 0.15 1 4 7 0.78 0.13 -1 4 -7 0.72 0.10 1 4 7 0.71 0.13 1 -4 7 0.63 0.12 -1 -4 -7 0.54 0.14 1 -4 7 0.85 0.14 -1 -4 -7 0.70 0.09 1 4 8 2.49 0.21 1 4 8 2.12 0.19 -1 4 -8 2.57 0.20 1 4 8 2.63 0.26 -1 4 -8 2.65 0.14 -1 -4 -8 2.66 0.25 1 -4 8 2.02 0.19 1 -4 8 2.87 0.21 1 4 9 1.79 0.19 1 -4 9 1.99 0.21 -1 -4 -9 1.99 0.26 1 4 10 3.79 0.25 1 -4 10 3.37 0.25 -1 -4 -10 4.10 0.33 1 4 11 -0.04 0.10 1 -4 11 0.25 0.13 1 4 12 0.37 0.14 1 -4 12 0.37 0.15 1 4 13 0.40 0.14 1 -4 13 0.70 0.17 1 4 14 0.06 0.13 1 -4 14 -0.02 0.13 1 4 15 0.39 0.16 1 -4 15 0.26 0.16 -1 5 15 0.06 0.13 -1 -5 15 0.14 0.14 -1 5 14 -0.03 0.12 -1 -5 14 0.12 0.13 -1 5 13 6.73 0.34 -1 -5 13 7.49 0.37 -1 5 12 0.21 0.12 -1 -5 12 0.04 0.12 -1 5 11 12.02 0.42 1 -5 -11 12.25 0.56 -1 -5 11 12.10 0.44 -1 5 10 0.33 0.12 1 -5 -10 0.21 0.14 -1 -5 10 0.28 0.12 -1 5 9 23.56 0.58 -1 -5 9 24.87 0.61 1 -5 -9 24.82 0.73 1 5 -8 1.83 0.19 1 5 -8 1.90 0.14 -1 5 8 1.98 0.20 -1 5 8 1.74 0.18 1 -5 -8 2.13 0.23 -1 -5 8 2.27 0.21 -1 -5 8 1.92 0.20 -1 5 7 0.08 0.10 1 5 -7 0.12 0.09 -1 5 7 0.01 0.09 1 5 -7 -0.01 0.06 1 -5 -7 0.06 0.06 1 -5 -7 0.13 0.11 -1 -5 7 0.02 0.09 -1 -5 7 0.03 0.09 1 5 -6 3.46 0.23 -1 5 6 3.67 0.22 -1 5 6 3.80 0.23 -1 -5 6 3.71 0.23 -1 -5 6 3.30 0.22 1 -5 -6 3.51 0.25 1 -5 -6 3.32 0.18 -1 5 5 18.24 0.46 1 5 -5 17.67 0.48 -1 5 5 17.28 0.46 1 5 -5 17.92 0.43 1 -5 -5 16.85 0.50 -1 -5 5 18.05 0.47 -1 -5 5 18.85 0.48 -1 5 4 0.81 0.14 -1 5 4 0.38 0.11 1 5 -4 0.50 0.11 -1 -5 4 0.60 0.12 1 -5 -4 0.43 0.10 -1 -5 4 0.50 0.12 -1 5 3 7.81 0.30 -1 5 3 8.06 0.30 1 5 -3 7.75 0.29 1 -5 -3 7.78 0.28 -1 -5 3 7.60 0.30 -1 -5 3 8.18 0.31 1 5 -2 0.50 0.11 -1 5 2 0.69 0.12 -1 5 2 0.43 0.11 -1 -5 2 0.67 0.12 -1 -5 2 0.76 0.13 1 -5 -2 0.68 0.12 -1 5 1 57.49 0.96 -1 5 1 59.47 0.96 1 5 -1 57.33 0.96 -1 -5 1 56.88 0.95 1 -5 -1 57.03 0.94 1 5 0 0.48 0.11 -1 5 0 0.48 0.11 1 -5 0 0.36 0.10 -1 -5 0 0.40 0.11 1 5 1 25.56 0.57 -1 5 -1 24.74 0.55 1 5 1 25.91 0.57 1 -5 1 25.49 0.56 -1 -5 -1 25.45 0.55 1 5 2 21.04 0.51 1 5 2 20.12 0.50 -1 5 -2 19.86 0.49 1 -5 2 20.18 0.50 -1 -5 -2 20.36 0.48 1 -5 2 21.40 0.51 -1 5 -3 13.29 0.39 -1 5 -3 13.54 0.42 1 5 3 14.34 0.41 1 5 3 13.82 0.40 1 -5 3 14.02 0.42 1 -5 3 13.77 0.41 -1 -5 -3 13.68 0.38 1 5 4 2.72 0.21 -1 5 -4 2.96 0.19 1 5 4 2.87 0.21 -1 5 -4 2.76 0.21 -1 -5 -4 2.75 0.22 -1 -5 -4 2.87 0.19 1 -5 4 2.81 0.21 1 -5 4 2.35 0.21 1 5 5 68.76 1.14 1 5 5 72.92 1.15 -1 5 -5 71.39 1.15 -1 5 -5 69.64 1.09 -1 -5 -5 70.63 1.06 1 -5 5 68.70 1.15 -1 -5 -5 68.40 1.23 1 -5 5 71.11 1.15 -1 5 -6 18.82 0.51 1 5 6 19.10 0.50 1 5 6 18.35 0.50 -1 -5 -63)50 # =-582.8'8.9!0.8$3&56-# =-52 3.0(9.?,0.8%3)66 # 0,51 6.4$7.=!0.?#3$81-# =,436.8%7.0"0.?&3429-# =,116.5%7.0&0.2#3369 # =,14 7.0(6.6#0.3'3450-# 0,14 6.;#0.4$0.?"1545 # =,106.9&0.>!0.?'1354 # =,157.0%0.?!0.2 1162-# =,14 6.6(0.9$0.2"1432-# 0/125.>(2.> 0.9'2264 # 0/10 5.0(2.2 0.4 2428-# 0/125.4&2.?#0.3*2204-# =/124.>)2.=,0.> 2333-# =/14 4.3&2.0!0.4.2438 # 0/144.6#0.=!0.3!0953-# 0/15 4.9+0.<,0.> 1167-# 0/18 5.1(0.0#0."!1357 # =/215.4,0.='0.% 1114-# 0.19 9.=-0.=$0#&)0930 # 0.25 0.2)0.1!0.($1325-# 0.24 9.7"0.?&1. #1069-# =.25 7.9)0.2"0.('1401-# =.26 7.1)0.< 0.(&1302-# 0.28 9.4 0.3%0.(%1417 # 0.149.4(0.?#0.&$1806-# =.13 6.5 0.1 0.(!1420-# 0.15 8.2 0.9'1. %1604 # =!15 6.5 0.3"0.#-1608 # 0!15 6.1(1.=!0.#-2<12 # =!13 6.8'1.1!0.""2<03-# 0!146.9"0.>&0.#,1612-# =!167.=(0.5'0."$1843-# 0!166.:'0.?.0."#1647-# =!186.8%0.3$0.#+1722 # 0 14 0.?"0.= 0.&+1536-# = 16 1.?"0.1&0.&%1663-# 0 28 1.=%0.'3.8/0. $3404 # !'230.2#5.:"0# #3880-# ,$250.9"5.> 0. %3967 # !$220.>'3.2#0.1-3218 # ,%131.=&3.;%0.1 3248-# !"140.1$0.<$0.<,1417 # ,"140.=#0.3#0.1,1805-# !#110.8!1.?$0.1 2204 # ,#110.6'0.:.0.&0.1/1257 !'240.7)2.5"0.<%2415- !'24 0.4$2.1"0.1$2412 ,'26 0.:#2.8%0.0,2696- ,'260.4%2.?&0.1'2301 !'26 0.801.<#0.<-4692 !&230.<81.<&0.0#4436- ,&27 0.210.:%0.=#4546 ,&280.>10.7 0.1'4334 !&11 0.?#7.2&0.0#3750- !&130.3!7.8.0.=#3939- =/11 4.9(7.9'0.9!3884 =/155.2)7.4'0.4!3842 0/11 5.5 0.?&1.2,1240 0/12 6.8"0.0$0.9*1148 0/12 4.9$0.0/1.2+1119- =/11 4.8(0.1#0.4*1209 =.08 8.1 4.9$0.>#3031- 0.11 7.9)4.5"0.4*3157- =.13 7.4!5.1%0.>"3 31 =.55 7.<%4.2.0.3"2+91- =.57 7.660.8 0.8"4'64 0.53 7.>"9.4.0.3!4!85 =.55 7.360.8!0.>"4"30 =!37 6.?$9.7 0.3(4"19- 0!39 6.0 0.8"0.9!1$09 0!36 6.?$0.;"0.4!1&36- 0!37 5.;#0.4.0.4!1$25 =!51 6.5(0.3#0.5(1$26- =!51 6.2'2.=%0.5(2$27 0!50 5.=%1.5&0.4"2 39 =!50 5.4&1.7'0.9#2254 = 23 0.8)1.6&0.1"2435 0 23 0.5(2.5#0.=(2861- 0 231.0$2.4%0.1!2428- = 241.1$2.4.0.0+2421 = 370.4&2.6"0.=+2'18- = 37 1.<$2.:.0.<"2872- = 35 0.8!0.<%0.1 1479- =#380.;$0.1/0.<$1183 =#32 0.4%0.0'0.2 1239- =#340.8+0.=%0.2'1291 0#34 0.<)0.;$0.?*1903- 0#31 0.; 0.9#0.<#2 02 =#38 0.6%1.0'0.2&2!27- 0#40 0.3&0.4.0.2 1&07- 0#42 0.>)0.< 0.>$1%65- 0#42 0.1(3.?/0.2 3 99 ="42 7.4%3.= 0.8"2(23 ="37 7.5%0.5&0.5&1989 0"31 7.<)0.9#0.8&2121 0"28 7.7%0.1"0.5#1510 ="32 7.5)0.>/0.5 1897- ="327.5(0.<&0.8$1616- 0"347.2'0.="0.6$1662- ="33 7.5!0.<$0.8$1714- ="28 7.4)0.1'0.5!1504 0#10 7.>!8.7&0.8 4902- 0$081.1 8.2"0.1'4802- =$111.> 1.;&0.<'2602- =$041.0&0.;%0.1&2106- 0$111.>(1.<$0.<$2?08- =$101.2'0.:.0.1'2102 0$111.?$0.4 0.<%1726 =$121.?+0.0 0.<&1415 =$07 1.1)8.4 0.1%4623 0$12 1.?!9.:%0.<'4929- 0%14 1.3(0.<&0.1%1515- 0%12 1.5#0.1%0.1+1699- =%25 1.5.0.='0.1+1509- =%26 1.9"0.= 0.<+1519- 0%26 1.6!4.3.0.1*3458- 0%251.4$4.:"0.1(3588 0%26 1.9(4.:$0.<*3425- 0%261.3"0.1"0. "1250 0%23 1.3,0.="0. 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5 61.88 0.90 2 1 5 63.21 1.04 2 1 5 63.38 0.90 -2 1 -5 61.91 0.83 2 -1 5 62.37 0.91 2 -1 5 61.74 0.90 -2 -1 -5 63.70 0.82 2 -1 5 64.02 0.91 2 1 6 3.91 0.25 2 1 6 4.22 0.19 -2 1 -6 4.36 0.14 2 1 6 4.37 0.20 2 -1 6 4.72 0.20 2 -1 6 4.50 0.20 -2 -1 -6 4.54 0.13 2 -1 6 4.37 0.20 2 1 7 0.09 0.11 2 1 7 -0.02 0.07 2 1 7 0.01 0.07 2 -1 7 0.11 0.08 2 -1 7 -0.06 0.09 2 -1 7 0.00 0.07 2 -1 7 0.01 0.07 2 1 8 25.97 0.53 2 1 8 25.67 0.53 2 1 8 26.09 0.70 2 -1 8 25.72 0.53 2 -1 8 25.43 0.53 2 -1 8 25.89 0.69 2 -1 8 25.21 0.53 2 1 9 21.33 0.66 2 1 9 20.77 0.49 2 1 9 21.43 0.49 2 -1 9 21.67 0.67 2 -1 9 20.80 0.49 2 -1 9 21.14 0.49 2 -1 9 21.66 0.50 2 1 10 1.39 0.18 2 -1 10 1.31 0.17 2 1 11 4.32 0.26 2 -1 11 5.27 0.27 2 1 12 0.26 0.13 2 -1 12 0.08 0.12 2 -1 13 0.20 0.13 2 -1 14 0.22 0.15 2 1 15 1.08 0.20 2 -1 15 1.33 0.22 -2 2 17 0.02 0.10 -2 -2 17 -0.04 0.12 -2 2 16 -0.12 0.09 -2 -2 16 0.08 0.11 -2 2 15 -0.03 0.08 -2 -2 15 -0.05 0.09 -2 2 14 0.08 0.08 -2 -2 14 0.08 0.10 -2 2 13 2.45 0.17 -2 -2 13 2.72 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0.38 2 -2 -3 22.80 0.35 -2 -2 3 23.09 0.39 2 -2 -3 22.51 0.42 -2 -2 3 22.59 0.39 2 -2 -3 22.99 0.36 -2 2 2 64.13 0.85 -2 2 2 64.16 0.85 2 2 -2 63.86 0.85 2 2 -2 64.29 0.85 -2 2 2 62.54 0.85 -2 -2 2 63.82 0.86 2 -2 -2 63.93 0.84 -2 -2 2 64.69 0.86 2 -2 -2 64.13 0.84 -2 2 1 112.36 1.38 2 2 -1 110.07 1.38 -2 2 1 111.99 1.39 2 2 -1 110.57 1.38 -2 2 1 111.79 1.38 2 -2 -1 110.64 1.38 -2 -2 1 111.36 1.39 2 -2 -1 111.07 1.37 2 -2 -1 111.77 1.38 -2 -2 1 110.51 1.39 -2 2 0 261.50 3.00 -2 2 0 264.49 3.04 2 2 0 263.82 3.04 2 2 0 262.26 3.05 -2 2 0 258.31 3.04 -2 -2 0 262.15 3.05 2 -2 0 263.65 3.01 -2 -2 0 259.79 3.04 2 -2 0 264.55 3.05 2 -2 0 259.52 3.04 -2 2 -1 31.24 0.51 -2 2 -1 30.81 0.50 2 2 1 30.64 0.50 -2 2 -1 30.75 0.52 2 2 1 30.03 0.51 2 -2 1 30.83 0.52 2 -2 1 29.95 0.51 -2 -2 -1 30.15 0.51 2 -2 1 29.88 0.50 -2 -2 -1 29.93 0.50 -2 -2 -1 30.08 0.50 2 2 2 0.09 0.06 -2 2 -2 0.15 0.07 -2 2 -2 0.26 0.08 2 2 2 0.07 0.07 -2 2 -2 0.05 0.06 2 2 2 0.12 0.07 2 -2 2 0.13 0.07 2 -2 2 0.12 0.07 -2 -2 -2 0.14 0.07 -2 -2 -2 0.19 0.07 -2 -2 -2 0.17 0.07 2 -2 2 0.15 0.07 2 2 3 21.36 0.43 2 2 3 22.41 0.48 2 2 3 22.54 0.43 -2 2 -3 22.36 0.44 -2 2 -3 22.21 0.41 2 -2 3 21.96 0.43 2 -2 3 22.19 0.44 -2 -2 -3 21.90 0.40 2 -2 3 22.48 0.43 -2 -2 -3 21.99 0.48 -2 2 -4 19.38 0.41 2 2 4 19.33 0.40 2 2 4 19.30 0.40 2 2 4 18.79 0.46 -2 -2 -4 15.64 0.34 2 -2 4 18.98 0.40 2 -2 4 18.50 0.40 2 -2 4 19.03 0.41 -2 -2 -4 18.25 0.46 2 2 5 3.58 0.18 2 2 5 3.20 0.17 -2 2 -5 3.35 0.15 2 2 5 3.00 0.21 -2 -2 -5 3.31 0.22 2 -2 5 3.43 0.19 -2 -2 -5 3.57 0.15 2 -2 5 3.44 0.19 2 -2 5 3.25 0.18 2 2 6 1.75 0.15 2 2 6 1.59 0.18 2 2 6 1.72 0.15 -2 2 -6 1.49 0.11 -2 -2 -6 1.91 0.11 2 -2 6 1.73 0.15 -2 -2 -6 1.87 0.19 2 -2 6 1.55 0.15 2 -2 6 1.77 0.15 -2 2 -7 5.38 0.16 2 2 7 5.42 0.24 2 2 7 5.20 0.30 2 2 7 5.48 0.24 2 -2 7 5.40 0.24 -2 -2 -7 5.42 0.31 2 -2 7 5.02 0.24 2 -2 7 5.38 0.25 2 2 8 6.82 0.27 2 2 8 7.20 0.28 2 2 8 6.58 0.36 2 -2 8 5.98 0.26 2 -2 8 7.07 0.28 2 -2 8 6.45 0.27 2 2 9 0.23 0.15 2 2 9 0.09 0.10 2 2 9 0.14 0.10 2 -2 9 0.03 0.09 2 -2 9 -0.06 0.13 2 -2 9 0.03 0.10 2 -2 9 0.07 0.09 2 2 10 2.78 0.22 2 -2 10 2.82 0.22 2 2 11 3.48 0.24 2 -2 11 3.45 0.25 2 2 12 0.01 0.11 2 -2 12 0.19 0.13 2 2 13 2.51 0.24 2 -2 13 2.38 0.24 2 2 14 -0.03 0.12 2 -2 14 -0.01 0.12 2 2 15 2.35 0.25 2 -2 15 2.18 0.26 -2 3 16 0.66 0.14 -2 -3 16 0.91 0.17 -2 3 15 0.10 0.11 -2 -3 15 0.02 0.11 -2 3 14 2.20 0.19 -2 -3 14 2.71 0.21 -2 3 13 0.80 0.13 -2 -3 13 1.26 0.17 -2 3 12 0.20 0.09 -2 -3 12 0.50 0.12 -2 3 11 0.15 0.08 -2 3 11 0.09 0.08 -2 -3 11 0.15 0.09 -2 -3 11 0.20 0.10 -2 3 10 4.74 0.32 -2 3 10 4.63 0.20 -2 3 10 4.77 0.21 2 -3 -10 4.54 0.32 -2 -3 10 5.51 0.23 -2 -3 10 4.91 0.23 -2 3 9 13.05 0.47 -2 3 9 13.56 0.33 2 3 -9 13.80 0.31 -2 3 9 13.55 0.33 -2 -3 9 13.23 0.34 2 -3 -9 13.56 0.49 -2 -3 9 13.62 0.35 -2 3 8 0.37 0.12 -2 3 8 0.38 0.09 -2 3 8 0.59 0.09 -2 -3 8 0.48 0.10 2 -3 -8 0.49 0.13 -2 -3 8 0.51 0.09 -2 3 7 18.98 0.39 2 3 -7 19.67 0.40 -2 3 7 19.61 0.52 -2 3 7 19.70 0.39 2 -3 -7 18.11 0.51 -2 -3 7 19.87 0.41 -2 -3 7 19.41 0.41 -2 3 6 33.10 0.67 2 3 -6 33.82 0.46 -2 3 6 33.16 0.55 2 3 -6 33.54 0.56 -2 3 6 32.98 0.55 2 -3 -6 31.88 0.68 -2 -3 6 33.68 0.57 -2 -3 6 32.65 0.57 2 3 -5 1.16 0.10 -2 3 5 1.03 0.12 -2 3 5 0.95 0.11 -2 -3 5 1.15 0.12 2 -3 -5 1.24 0.09 -2 -3 5 1.28 0.13 2 -3 -5 0.98 0.13 -2 3 4 16.39 0.35 -2 3 4 15.94 0.35 2 -3 -4 16.47 0.40 -2 -3 4 16.35 0.36 -2 -3 4 16.39 0.36 2 -3 -4 16.03 0.31 2 3 -3 83.56 1.12 -2 3 3 83.52 1.13 -2 3 3 82.48 1.11 2 -3 -3 82.20 1.09 -2 -3 3 85.11 1.14 2 -3 -3 84.41 1.10 -2 -3 3 84.34 1.14 2 3 -2 61.78 0.88 -2 3 2 60.13 0.88 -2 3 2 60.07 0.87 2 3 -2 61.41 0.87 -2 3 2 60.46 0.88 -2 -3 2 61.33 0.89 2 -3 -2 62.03 0.87 -2 -3 2 60.25 0.88 2 -3 -2 61.41 0.86 2 3 -1 212.31 2.53 2 3 -1 210.38 2.54 -2 3 1 208.41 2.54 -2 3 1 213.81 2.54 -2 3 1 213.16 2.51 -2 -3 1 211.21 2.54 2 -3 -1 208.56 2.53 2 -3 -1 208.67 2.53 -2 -3 1 208.35 2.54 2 3 0 236.94 2.78 -2 3 0 230.59 2.79 -2 3 0 234.44 2.75 -2 3 0 232.42 2.77 2 3 0 224.20 2.78 -2 -3 0 233.45 2.78 2 -3 0 227.91 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0.00571 0.00090 0.01520 0.00304 0.00010 0.00014 0.00011 0.00000 0.00066 0.00074 0.00067 0.00056 0.00056 0.00056 0.00029 C11 0.67238 0.50153 0.64040 1.00000 0.01822 0.01893 0.02281 0.00312 0.01004 -0.00251 0.01950 0.00330 0.00011 0.00016 0.00012 0.00000 0.00072 0.00080 0.00078 0.00062 0.00063 0.00061 0.00032 H11 0.66732 0.41295 0.64889 1.00000 0.02340 0.00000 0.00000 C12 0.62061 0.59273 0.65896 1.00000 0.01801 0.02063 0.02425 0.00442 0.01181 -0.00135 0.01996 0.00337 0.00011 0.00015 0.00012 0.00000 0.00073 0.00083 0.00079 0.00064 0.00064 0.00061 0.00033 H12 0.57183 0.58106 0.68279 1.00000 0.02396 0.00000 0.00000 C13 0.61150 0.83161 0.63708 1.00000 0.02040 0.01914 0.02359 0.00101 0.01377 0.00259 0.01950 0.00341 0.00011 0.00015 0.00013 0.00000 0.00075 0.00080 0.00077 0.00063 0.00064 0.00061 0.00032 H13A 0.59675 0.83959 0.69895 1.00000 0.02340 0.00000 0.00000 H13B 0.55114 0.84176 0.57336 1.00000 0.02340 0.00000 0.00000 C14 0.68087 0.93369 0.64016 1.00000 0.02173 0.01899 0.02085 -0.00106 0.01405 0.00120 0.01879 0.00336 0.00011 0.00015 0.00012 0.00000 0.00076 0.00080 0.00075 0.00061 0.00064 0.00062 0.00032 H14A 0.65167 1.01767 0.63854 1.00000 0.02255 0.00000 0.00000 H14B 0.73918 0.92716 0.70657 1.00000 0.02255 0.00000 0.00000 C15 0.74688 1.05054 0.52773 1.00000 0.01928 0.01279 0.02282 0.00217 0.01127 -0.00190 0.01747 0.00324 0.00011 0.00014 0.00012 0.00000 0.00072 0.00073 0.00076 0.00059 0.00063 0.00058 0.00031 C16 0.81515 1.11147 0.62988 1.00000 0.02137 0.01895 0.02734 -0.00253 0.01121 -0.00327 0.02221 0.00332 0.00011 0.00016 0.00013 0.00000 0.00078 0.00081 0.00084 0.00065 0.00068 0.00063 0.00034 H16A 0.77964 1.13741 0.67045 1.00000 0.03332 0.00000 0.00000 H16B 0.84506 1.18590 0.61444 1.00000 0.03332 0.00000 0.00000 H16C 0.86471 1.05033 0.67053 1.00000 0.03332 0.00000 0.00000 C17 0.66080 1.13673 0.47089 1.00000 0.02348 0.01814 0.02912 0.00465 0.01118 0.00123 0.02352 0.00364 0.00012 0.00016 0.00013 0.00000 0.00080 0.00082 0.00085 0.00067 0.00069 0.00065 0.00035 H17A 0.61747 1.09648 0.40528 1.00000 0.03528 0.00000 0.00000 H17B 0.68273 1.21808 0.45540 1.00000 0.03528 0.00000 0.00000 H17C 0.62701 1.15090 0.51554 1.00000 0.03528 0.00000 0.00000 C18 0.79736 1.02661 0.45618 1.00000 0.02883 0.01942 0.02934 0.00104 0.01869 -0.00218 0.02366 0.00369 0.00012 0.00016 0.00013 0.00000 0.00084 0.00083 0.00086 0.00067 0.00073 0.00067 0.00035 H18A 0.85414 0.97413 0.49302 1.00000 0.03549 0.00000 0.00000 H18B 0.81660 1.10767 0.43692 1.00000 0.03549 0.00000 0.00000 H18C 0.75373 0.98266 0.39269 1.00000 0.03549 0.00000 0.00000 B1 0.77120 0.79654 0.56255 1.00000 0.01663 0.01468 0.01996 -0.00059 0.01074 -0.00055 0.01605 0.00362 0.00012 0.00016 0.00013 0.00000 0.00078 0.00083 0.00082 0.00064 0.00068 0.00063 0.00034 F3 0.49525 0.75745 0.25419 1.00000 0.03783 0.06169 0.03882 -0.01169 0.02783 -0.00217 0.04212 0.00254 0.00008 0.00012 0.00009 0.00000 0.00061 0.00082 0.00062 0.00057 0.00053 0.00056 0.00031 F4 0.51109 0.89553 0.38340 1.00000 0.02613 0.02783 0.03730 -0.00447 0.00609 -0.00413 0.03285 0.00211 0.00007 0.00010 0.00008 0.00000 0.00052 0.00059 0.00059 0.00045 0.00046 0.00043 0.00026 F5 0.37598 0.77731 0.30682 1.00000 0.01802 0.02239 0.03175 0.00401 0.01289 0.00037 0.02321 0.00200 0.00006 0.00009 0.00007 0.00000 0.00045 0.00051 0.00052 0.00040 0.00040 0.00037 0.00022 F6 0.51498 0.68462 0.41478 1.00000 0.03604 0.02930 0.03889 0.00911 0.00279 0.00852 0.03911 0.00239 0.00008 0.00011 0.00009 0.00000 0.00060 0.00061 0.00063 0.00049 0.00050 0.00048 0.00028 B2 0.47533 0.77712 0.33913 1.00000 0.02024 0.02153 0.01760 -0.00005 0.00848 0.00524 0.01960 0.00389 0.00013 0.00018 0.00014 0.00000 0.00083 0.00092 0.00081 0.00069 0.00069 0.00070 0.00036 Final Structure Factor Calculation for i13541 in P21/c #14 Total number of l.s. parameters = 268 Maximum vector length = 511 Memory required = 3087 / 24017 wR2 = 0.1112 before cycle 11 for 4701 data and 0 / 268 parameters GooF = S = 1.041; Restrained GooF = 1.041 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0496 * P )^2 + 1.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0411 for 3752 Fo > 4sig(Fo) and 0.0546 for all 4701 data wR2 = 0.1112, GooF = S = 1.041, Restrained GooF = 1.041 for all data Occupancy sum of asymmetric unit = 29.00 for non-hydrogen and 27.00 for hydrogen atoms Principal mean square atomic displacements U 0.0340 0.0195 0.0131 F1 0.0322 0.0209 0.0138 F2 0.0174 0.0151 0.0132 N1 0.0187 0.0173 0.0129 N2 0.0180 0.0146 0.0120 N3 0.0258 0.0204 0.0113 C1 0.0369 0.0174 0.0145 C2 0.0407 0.0164 0.0137 C3 0.0334 0.0169 0.0158 C4 0.0226 0.0192 0.0151 C5 0.0210 0.0137 0.0119 C6 0.0403 0.0219 0.0183 C7 0.0567 0.0266 0.0171 C8 0.0379 0.0261 0.0190 C9 0.0179 0.0142 0.0135 C10 0.0249 0.0206 0.0129 C11 0.0272 0.0205 0.0122 C12 0.0260 0.0192 0.0133 C13 0.0249 0.0196 0.0118 C14 0.0235 0.0184 0.0105 C15 0.0281 0.0219 0.0167 C16 0.0310 0.0231 0.0164 C17 0.0337 0.0217 0.0155 C18 0.0210 0.0146 0.0126 B1 0.0667 0.0433 0.0163 F3 0.0462 0.0311 0.0212 F4 0.0333 0.0212 0.0152 F5 0.0598 0.0392 0.0183 F6 0.0265 0.0178 0.0144 B2 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.007 0.014 0.022 0.030 0.039 0.050 0.064 0.086 0.124 1.000 Number in group 485. 473. 489. 461. 447. 489. 454. 474. 462. 467. GooF 0.952 1.019 1.127 1.148 0.986 1.076 0.988 1.039 1.056 0.996 K 1.821 1.101 0.993 1.035 1.028 1.012 1.017 1.007 0.994 1.007 Resolution(A) 0.77 0.80 0.83 0.87 0.92 0.97 1.05 1.15 1.32 1.67 inf Number in group 492. 454. 472. 471. 461. 482. 459. 475. 463. 472. GooF 0.937 0.897 0.819 0.898 0.803 0.914 1.011 0.967 1.270 1.621 K 1.073 1.040 1.027 1.002 0.991 0.987 0.971 0.986 1.011 1.015 R1 0.108 0.108 0.091 0.090 0.058 0.049 0.044 0.036 0.039 0.033 Recommended weighting scheme: WGHT 0.0496 1.1627 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -7 4 8 26.62 1.75 5.79 0.006 1.38 -7 1 6 105.28 44.77 5.77 0.028 1.88 1 1 2 42.58 11.43 5.77 0.014 4.56 3 4 0 33.08 1.95 5.40 0.006 2.30 1 1 6 368.81 245.81 5.13 0.065 1.95 -3 2 2 83.10 39.90 4.93 0.026 3.57 3 6 0 81.50 34.86 4.83 0.025 1.65 -6 3 4 79.06 37.64 4.55 0.026 2.00 -6 0 6 74.64 35.70 4.52 0.025 2.06 -4 4 6 45.18 17.40 4.39 0.017 1.73 -2 2 8 11.70 0.39 4.22 0.003 1.63 -4 0 8 1433.02 1105.84 4.14 0.139 1.75 0 2 6 19.75 3.55 3.99 0.008 1.97 1 6 1 197.49 131.19 3.92 0.048 1.72 -1 5 3 449.55 335.84 3.91 0.076 1.92 -7 1 3 24.72 7.75 3.86 0.012 2.15 -5 6 8 21.13 0.95 3.82 0.004 1.23 3 4 2 17.33 43.60 3.79 0.028 2.03 5 3 0 121.57 76.61 3.72 0.037 2.19 -5 4 4 1813.92 1472.71 3.72 0.160 1.90 -3 5 4 1488.46 1208.04 3.63 0.145 1.79 -6 0 2 488.96 375.63 3.57 0.081 2.56 -5 5 2 1001.61 806.30 3.49 0.118 1.74 3.520 249.220 L 393.380 249.920 L 393.200 250.840 L 393.000 252.000 L 392.760 253.300 L 392.540 254.740 L 392.300 256.220 L 392.060 257.720 L 391.840 259.160 L 391.660 260.480 L 391.480 261.660 L 391.360 262.620 L 391.280 263.340 L 391.240 263.800 L 391.260 263.960 L S 385.520 255.280 M 385.500 256.100 L 385.740 256.940 L 386.240 257.760 L 386.980 258.520 L 387.940 259.200 L 389.060 259.760 L 390.320 260.200 L 391.660 260.480 L 393.020 260.600 L 394.360 260.560 L 395.640 260.360 L 396.800 260.000 L 397.780 259.500 L 398.560 258.880 L 399.120 258.160 L 399.400 257.380 L 399.440 256.100 L 399.220 254.840 L 398.740 253.640 L 398.020 252.540 L 397.080 251.580 L 395.960 250.800 L 394.720 250.240 L 393.380 249.920 L 392.000 249.840 L 390.660 250.000 L 389.360 250.420 L 388.200 251.040 L 387.200 251.900 L 386.400 252.900 L 385.840 254.040 L 385.520 255.280 L S 187.580 428.600 M 154.700 405.460 L S 154.560 405.820 M 187.580 428.980 L S 187.440 429.260 M 154.420 406.180 L S 154.260 406.520 M 187.260 429.520 L S 187.060 429.740 M 154.100 406.860 L S 153.920 407.200 M 186.700 429.880 L 187.060 429.740 L 187.260 429.520 L 187.440 429.260 L 187.580 428.980 L 187.580 428.600 L S 185.160 432.820 M 185.280 431.140 L 185.560 430.080 L S 187.180 426.800 M 187.220 426.740 L 188.300 425.680 L 189.520 424.880 L 190.860 424.400 L 192.240 424.220 L 193.620 424.380 L 194.960 424.880 L 196.180 425.660 L 197.260 426.740 L 198.140 428.020 L 198.800 429.520 L 199.200 431.120 L 199.340 432.800 L 199.200 434.460 L 198.800 436.080 L 198.160 437.560 L 197.280 438.860 L 196.200 439.920 L 194.980 440.720 L 193.640 441.220 L 192.260 441.380 L 190.880 441.220 L 189.540 440.720 L 188.320 439.940 L 187.240 438.880 L 186.360 437.580 L 185.700 436.100 L 185.300 434.480 L 185.160 432.820 L S 186.460 429.920 M 186.460 430.020 L 186.680 431.320 L 187.140 432.700 L 187.780 434.060 L 188.580 435.380 L 189.540 436.600 L 190.600 437.680 L 191.720 438.580 L 192.860 439.240 L 193.980 439.660 L 195.020 439.820 L 195.980 439.700 L 196.780 439.320 L 197.400 438.700 L S 189.500 440.700 M 190.140 440.920 L 190.880 440.800 L 191.660 440.400 L 192.460 439.700 L 193.260 438.720 L 194.020 437.520 L 194.700 436.140 L 195.300 434.640 L 195.780 433.060 L 196.120 431.480 L 196.300 429.940 L 196.340 428.520 L 196.220 427.260 L 195.940 426.200 L 195.540 425.420 L 195.000 424.900 L S 199.300 431.820 M 199.060 430.740 L 198.560 429.760 L 197.800 428.880 L 196.840 428.160 L 195.720 427.620 L 194.440 427.260 L 193.100 427.140 L 191.700 427.220 L 190.340 427.520 L 189.060 428.020 L 187.880 428.700 L 187.640 428.900 L S 186.580 429.900 M 186.080 430.520 L 185.520 431.580 L 185.220 432.680 L 185.200 433.780 L S 196.640 500.600 M 215.900 522.020 L S 216.100 521.680 M 196.560 500.060 L S 196.680 499.760 M 216.320 521.360 L S 216.520 521.020 M 196.880 499.520 L S 197.120 499.340 M 216.760 520.720 L S 216.980 520.420 M 197.560 499.380 L 197.120 499.340 L 196.880 499.520 L 196.680 499.760 L 196.560 500.060 L 196.640 500.600 L S 192.900 486.140 M 193.080 441.320 L S 192.740 441.360 M 192.560 486.220 L S 192.220 486.280 M 192.380 441.380 L S 192.040 441.380 M 191.900 486.340 L S 191.560 486.420 M 191.700 441.360 L S 191.360 441.320 M 191.220 486.460 L 191.560 486.420 L 191.900 486.340 L 192.220 486.280 L 192.560 486.220 L 192.900 486.140 L S 184.860 492.800 M 185.380 491.160 L 186.160 489.620 L 187.160 488.300 L 188.340 487.200 L 189.000 486.800 L S 194.080 485.860 M 195.340 486.300 L 196.580 487.100 L 197.640 488.180 L 198.480 489.500 L 199.080 491.000 L 199.400 492.640 L 199.440 494.340 L 199.200 496.060 L 198.680 497.700 L 197.900 499.220 L 197.740 499.440 L S 196.700 500.760 M 195.720 501.660 L 194.380 502.480 L 192.960 503.000 L 191.520 503.180 L 190.080 503.040 L 188.720 502.540 L 187.480 501.760 L 186.420 500.680 L 185.580 499.360 L 184.980 497.860 L 184.660 496.220 L 184.620 494.500 L 184.860 492.800 L S 187.900 487.560 M 187.540 488.040 L 187.360 488.780 L 187.340 489.720 L 187.520 490.860 L 187.860 492.120 L 188.360 493.480 L 189.000 494.860 L 189.780 496.240 L 190.620 497.540 L 191.520 498.740 L 192.440 499.760 L 193.360 500.580 L 194.200 501.140 L 194.980 501.480 L 195.640 501.520 L 196.160 501.300 L S 187.800 501.980 M 188.700 502.480 L 189.740 502.660 L 190.880 502.540 L 192.040 502.100 L 193.220 501.360 L 194.340 500.360 L 195.380 499.120 L 196.280 497.720 L 197.040 496.180 L 197.580 494.580 L 197.920 492.960 L 198.040 491.400 L 197.920 489.960 L 197.580 488.700 L 197.020 487.660 L 196.280 486.860 L S 199.160 491.300 M 198.800 490.380 L 198.180 489.620 L 197.320 489.040 L 196.260 488.680 L 195.040 488.520 L 193.700 488.600 L 192.300 488.900 L 190.900 489.400 L 189.520 490.120 L 188.260 490.980 L 187.120 491.980 L 186.180 493.080 L 185.480 494.240 L 185.020 495.380 L 184.820 496.500 L 184.900 497.540 L S 196.120 608.020 M 211.360 596.760 L S 211.200 596.440 M 195.540 608.080 L S 195.240 607.940 M 211.040 596.100 L S 210.880 595.760 M 195.020 607.720 L S 194.900 607.440 M 210.760 595.400 L S 210.640 595.040 M 195.040 606.940 L 194.900 607.440 L 195.020 607.720 L 195.240 607.940 L 195.540 608.080 L 196.120 608.020 L S 183.800 606.960 M 185.460 605.800 L 187.220 604.920 L 189.040 604.360 L 190.840 604.100 L 192.540 604.180 L 194.100 604.600 L 195.440 605.320 L 195.780 605.640 L S 197.300 607.700 M 197.700 609.060 L 197.780 610.660 L 197.520 612.360 L 196.880 614.060 L 195.940 615.720 L 194.720 617.260 L 193.260 618.620 L 191.600 619.780 L 189.840 620.660 L 188.020 621.240 L 186.220 621.480 L 184.520 621.400 L 182.960 620.980 L 181.620 620.260 L 180.540 619.240 L 179.780 617.980 L 179.340 616.520 L 179.260 614.920 L 179.540 613.220 L 180.160 611.520 L 181.120 609.860 L 182.340 608.320 L 183.800 606.960 L S 185.260 605.920 M 184.520 606.600 L 183.920 607.500 L 183.500 608.620 L 183.260 609.880 L 183.240 611.260 L 183.420 612.700 L 183.780 614.160 L 184.340 615.540 L 185.060 616.840 L 185.920 617.960 L 186.860 618.900 L 187.880 619.600 L 188.920 620.040 L 189.940 620.180 L 190.920 620.060 L 191.800 619.660 L S 181.920 620.440 M 182.800 620.720 L 183.920 620.680 L 185.200 620.320 L 186.620 619.700 L 188.120 618.800 L 189.620 617.660 L 191.080 616.360 L 192.460 614.900 L 193.660 613.360 L 194.680 611.800 L 195.460 610.280 L 195.980 608.860 L 196.140 608.020 L S 195.760 605.680 M 195.140 605.140 L S 197.700 611.500 M 197.680 610.420 L 197.300 609.440 L 196.600 608.580 L 195.900 608.100 L S 194.720 607.540 M 194.300 607.380 L 192.800 607.080 L 191.120 607.000 L 189.360 607.140 L 187.540 607.500 L 185.780 608.060 L 184.120 608.800 L 182.640 609.700 L 181.360 610.720 L 180.380 611.820 L 179.700 612.940 L 179.360 614.080 L S 189.360 668.300 M 189.400 620.820 L S 189.040 620.940 M 189.020 668.360 L S 188.700 668.420 M 188.700 621.060 L S 188.360 621.140 M 188.360 668.460 L S 188.020 668.500 M 188.020 621.240 L S 187.660 621.300 M 187.680 668.520 L 188.020 668.500 L 188.360 668.460 L 188.700 668.420 L 189.020 668.360 L 189.360 668.300 L S 189.620 668.240 M 191.100 668.280 L 193.180 668.700 L 195.080 669.460 L 196.720 670.500 L 198.060 671.800 L 199.020 673.320 L 199.600 675.000 L 199.720 676.740 L 199.440 678.520 L 198.720 680.260 L 197.620 681.860 L 196.180 683.300 L 194.420 684.500 L 192.460 685.440 L 190.320 686.040 L 188.140 686.320 L 185.960 686.240 L 183.880 685.820 L 181.980 685.080 L 180.320 684.020 L 179.000 682.720 L 178.020 681.200 L 177.460 679.540 L 177.320 677.780 L 177.620 676.000 L 178.320 674.280 L 179.420 672.660 L 180.880 671.220 L 182.620 670.020 L 184.600 669.100 L 186.540 668.540 L S 190.640 668.240 M 189.540 668.260 L S 188.300 668.520 M 187.860 668.620 L 186.480 669.320 L 185.180 670.320 L 184.000 671.580 L 183.020 673.060 L 182.220 674.720 L 181.680 676.460 L 181.400 678.220 L 181.400 679.960 L 181.660 681.600 L 182.200 683.060 L 182.960 684.320 L 183.960 685.280 L 185.120 685.960 L 186.420 686.280 L S 178.440 681.940 M 179.180 682.720 L 180.300 683.300 L 181.740 683.640 L 183.420 683.740 L 185.300 683.580 L 187.320 683.180 L 189.380 682.560 L 191.400 681.740 L 193.320 680.740 L 195.040 679.600 L 196.520 678.380 L 197.700 677.120 L 198.520 675.860 L 198.940 674.660 L 198.980 673.540 L 198.620 672.580 L S 197.420 682.100 M 197.880 681.200 L 198.000 680.140 L 197.760 678.980 L 197.140 677.760 L 196.220 676.500 L 194.980 675.280 L 193.500 674.140 L 191.840 673.120 L 190.040 672.260 L 188.180 671.580 L 186.340 671.140 L 184.580 670.920 L 182.960 670.940 L 181.580 671.220 L 180.460 671.720 L 179.640 672.440 L S 202.420 344.660 M 166.560 344.280 L S 166.500 344.660 M 202.620 344.940 L S 202.600 345.240 M 166.420 345.040 L S 166.340 345.420 M 202.540 345.540 L S 202.400 345.840 M 166.240 345.800 L S 166.140 346.160 M 202.080 346.120 L 202.400 345.840 L 202.540 345.540 L 202.600 345.240 L 202.620 344.940 L 202.420 344.660 L S 202.260 343.660 M 202.860 342.080 L 203.640 340.660 L 204.620 339.400 L 205.720 338.380 L 206.900 337.620 L 208.140 337.160 L 209.380 337.040 L 210.560 337.220 L 211.640 337.720 L 212.580 338.520 L 213.360 339.580 L 213.940 340.860 L 214.280 342.320 L 214.400 343.900 L 214.260 345.540 L 213.880 347.180 L 213.280 348.740 L 212.500 350.180 L 211.520 351.440 L 210.420 352.460 L 209.240 353.200 L 208.000 353.660 L 206.780 353.800 L 205.580 353.620 L 204.500 353.120 L 203.560 352.320 L 202.780 351.260 L 202.200 349.960 L 201.860 348.500 L 201.760 346.920 L 201.800 346.280 L S 202.100 344.380 M 202.260 343.660 L S 210.120 337.120 M 209.820 337.260 L 209.460 337.720 L 209.040 338.480 L 208.580 339.500 L 208.120 340.740 L 207.640 342.180 L 207.180 343.740 L 206.760 345.360 L 206.380 346.980 L 206.080 348.540 L 205.840 349.980 L 205.700 351.240 L 205.640 352.280 L 205.680 353.060 L 205.820 353.540 L 206.020 353.720 L S 201.780 346.300 M 201.780 347.400 L 202.020 348.560 L 202.500 349.620 L 203.200 350.500 L 204.060 351.180 L 205.100 351.640 L 206.240 351.880 L 207.460 351.860 L 208.700 351.580 L 209.920 351.080 L 211.060 350.360 L 212.080 349.440 L 212.960 348.380 L 213.640 347.200 L 214.120 345.940 L 214.360 344.680 L S 213.580 348.060 M 213.860 347.080 L 213.900 346.040 L 213.740 344.980 L 213.360 343.940 L 212.760 342.940 L 212.000 342.040 L 211.080 341.280 L 210.040 340.660 L 208.920 340.240 L 207.780 340.020 L 206.640 340.000 L 205.560 340.180 L 204.580 340.580 L 203.740 341.140 L 203.060 341.880 L 202.560 342.760 L S 222.840 402.680 M 197.280 426.760 L S 197.500 427.040 M 223.240 402.700 L S 223.500 402.880 M 197.720 427.340 L S 197.920 427.660 M 223.700 403.120 L S 223.840 403.400 M 198.120 427.980 L S 198.300 428.320 M 223.840 403.840 L 223.840 403.400 L 223.700 403.120 L 223.500 402.880 L 223.240 402.700 L 222.840 402.680 L S 226.740 391.880 M 211.380 351.600 L S 211.100 351.860 M 226.480 392.080 L S 226.180 392.220 M 210.820 352.120 L S 210.540 352.360 M 225.860 392.320 L S 225.560 392.400 M 210.260 352.580 L S 209.960 352.780 M 225.200 392.400 L 225.560 392.400 L 225.860 392.320 L 226.180 392.220 L 226.480 392.080 L 226.740 391.880 L S 228.220 391.060 M 229.700 391.160 L 231.160 391.540 L 232.480 392.200 L 233.680 393.080 L 234.640 394.180 L 235.380 395.440 L 235.860 396.820 L 236.040 398.260 L 235.920 399.700 L 235.520 401.100 L 234.840 402.400 L 233.920 403.540 L 232.780 404.480 L 231.480 405.200 L 230.060 405.660 L 228.580 405.840 L 227.080 405.720 L 225.640 405.340 L 224.300 404.700 L 223.720 404.260 L S 222.180 402.760 M 222.140 402.700 L 221.400 401.440 L 220.920 400.060 L 220.740 398.640 L 220.860 397.180 L 221.260 395.800 L 221.940 394.500 L 222.860 393.360 L 224.000 392.400 L 224.300 392.240 L S 227.380 391.160 M 228.220 391.060 L S 227.020 391.560 M 227.080 391.760 L 227.300 392.420 L 227.540 393.320 L 227.820 394.400 L 228.140 395.660 L 228.440 397.000 L 228.760 398.420 L 229.060 399.840 L 229.320 401.180 L 229.560 402.440 L 229.760 403.540 L 229.900 404.440 L 229.980 405.120 L 230.000 405.540 L 229.960 405.680 L S 235.980 397.480 M 235.960 398.600 L 235.660 399.740 L 235.080 400.800 L 234.260 401.780 L 233.180 402.640 L 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