ࡱ> )+&'(7 jbjbjUU 7|7|(al47777$74kz9999999 9_bababab>b(f(j$Tm toPk99999kV[99kV[V[V[999_bV[9_bV[V[^S_{_98 U 57;k_{_k0ks_oV[o{_V[Experimental Crystallographic Structural Determination. Crystal, data collection, and refinement parameters are given in Table I. A suitable crystal for data collection was selected and mounted with epoxy cement on the tip of a fine glass fiber. Data were collected at 173 K with a Siemens P4/CCD diffractometer with graphite-monochromated Mo K X-radiation ( = 0.71073D) . The systematic absences in the diffraction data are consistent with the C-centered monoclinic space group C2/c. The structure was solved using direct methods, completed by subsequent difference Fourier syntheses and refined by full-matrix least-squares procedures. The borato-proton, H(1), and the pyrazolyl proton, H(2), were located from the electron difference map and allowed to refine freely. One molecule of tetrahydrofuran is located in close proximity to the cationic portion. Although the oxygen atom of the solvent molecule, O(1), is directed towards an open coordination site of the chromium atom, Cr(1), the location of the molecule is governed by an interaction between O(1) and H(2) on the order of 1.834. Squeeze/Platon2 was applied to resolve 1 severely disordered molecule of diethylether within the asymmetric unit. Within the 2657.8 3 void space occupied by solvent molecules, a total of 51 electrons per asymmetric unit were calculated, compared to 42 electrons for the one molecule of solvent. In this treatment of solvent, the contributions of the solvent molecules are collective and not as individual atoms. Hence, the atom list does not contain the atoms of the solvent molecules. One trifluoromethyl group of the BArF counterion is positionally disordered over two positions and was successfully modeled with equal occupancies. All non-hydrogen atoms were refined with anisotropic displacement coefficients and hydrogen atoms, with the exception of those noted, were treated as idealized contributions. 2 PLATON, Spek, A.L., Acta Cryst., A46, (1990), C34. All software and sources of the scattering factors are contained in the SHELXTL (5.1) program library (G. Sheldrick, Siemens XRD, Madison, WI). Figure 1. ORTEP diagram of *********. Thermal ellipsoids at 30% probablility. Hydrogen atoms, except H(1) and H(2), removed for clarity.  Figure 2. ORTEP diagram of cation of *********. Thermal ellipsoids at 30% probablility. Hydrogen atoms, except for H(1) and H(2), removed for clarity.  Table I. Crystallographic Data for ******** . Compound********formulaC72H84B2CrF24N8O2formula weight1623.09space groupC2/ca, 38.359(3)b, 12.8777(12)c, 34.072(3), deg96.401(2)V, ADVANCE \u23ADVANCE \d216726(3)Z, Z(8, 1cryst color, habitBrown BlockD(calc), g cmADVANCE \u2-3ADVANCE \d21.289(MoK), cmADVANCE \u2-1ADVANCE \d22.36temp, K173(2) diffractometerSiemens P4/CCD radiationMoK( = 0.71073 )R(F), %ADVANCE \u4aADVANCE \d47.99R(wF2), %ADVANCE \u4aADVANCE \d415.26 aADVANCE \d4 Quantity minimized = R(wF 2) = [w(Fo2-Fc2)2]/[(wFo2)2] ; R = /(Fo),  = %(Fo-Fc)% w = 1/[2(Fo2) + (aP)2 + bP], P = [2Fc2 + Max(Fo, 0)]/3 SUPPORTING INFORMATION ACCOMPANYING: {insert title} {insert authors} Table 1S. Crystal data and structure refinement. Table 2S. Atomic Coordinates. Table 3S. Bond lengths and bond angles. Table 4S. Anisotropic displacement coefficients. Table 5S. H-atom coordinates. Table 1S. Crystal data and structure refinement. Identification code kun04 Empirical formula C72 H84 B2 Cr F24 N8 O2 Formula weight 1623.09 Temperature 173(2) K Wavelength 0.71073 Crystal system Monoclinic Space group C2/c Unit cell dimensions a = 38.359(3) a= 90. b = 12.8777(12) b= 96.401(2). c = 34.072(3) g = 90. Volume 16726(3) 3 Z 8 Density (calculated) 1.289 g/cm3 Absorption coefficient 0.236 mm-1 F(000) 6704 Crystal size 0.30 x 0.30 x 0.20 mm3 Theta range for data collection 1.20 to 24.00. Index ranges -43<=h<=40, -11<=k<=14, -38<=l<=38 Reflections collected 30770 Independent reflections 13012 [R(int) = 0.0579] Completeness to theta = 24.00 99.1 % Absorption correction SADABS Max. and min. transmission 0.9543 and 0.9326 Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 13012 / 0 / 973 Goodness-of-fit on F2 0.958 Final R indices [I>2sigma(I)] R1 = 0.0799, wR2 = 0.2087 R indices (all data) R1 = 0.1526, wR2 = 0.2352 Largest diff. peak and hole 0.741 and -0.523 e.-3 Table 2S. Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (2x 103). U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________________________ x y z U(eq) ________________________________________________________________________________ Cr(1) 1316(1) 9676(1) 3267(1) 36(1) N(1) 1118(1) 8476(3) 2910(1) 36(1) N(2) 1183(1) 8604(3) 2522(1) 40(1) N(3) 1020(1) 10690(4) 2868(1) 43(1) N(4) 1133(1) 10542(3) 2495(1) 39(1) N(5) 1792(1) 9351(3) 3038(1) 43(1) N(6) 1735(1) 9649(4) 2645(1) 45(1) N(7) 1528(1) 10857(4) 3637(1) 46(1) N(8) 1507(1) 10927(4) 4039(1) 51(1) B(1) 1364(2) 9622(5) 2408(2) 41(2) C(1) 960(1) 7546(4) 2926(2) 38(1) C(2) 932(2) 7084(5) 2558(2) 50(2) C(3) 1077(1) 7754(5) 2310(2) 46(1) C(4) 839(1) 7149(5) 3307(2) 48(2) C(5) 830(4) 6008(7) 3310(3) 198(7) C(6) 455(2) 7399(12) 3309(3) 197(7) C(7) 1031(3) 7635(11) 3652(2) 215(8) C(8) 1119(2) 7653(5) 1883(2) 66(2) C(9) 792(1) 11475(4) 2837(2) 43(1) C(10) 751(1) 11849(4) 2452(2) 48(2) C(11) 970(1) 11252(5) 2246(2) 47(2) C(12) 610(2) 11848(5) 3182(2) 58(2) C(13) 811(2) 12786(6) 3372(2) 97(3) C(14) 233(2) 12164(6) 3028(2) 86(2) C(15) 595(2) 10987(5) 3490(2) 72(2) C(16) 1016(2) 11317(5) 1812(2) 66(2) C(17) 2138(1) 9305(5) 3136(2) 58(2) C(18) 2300(2) 9601(6) 2810(2) 81(2) C(19) 2051(2) 9796(5) 2507(2) 62(2) C(20) 2306(1) 8987(6) 3540(2) 68(2) C(21) 2575(2) 8140(7) 3490(3) 112(3) C(22) 2494(2) 9930(7) 3744(3) 123(4) C(23) 2038(2) 8564(6) 3798(2) 69(2) C(24) 2081(2) 10144(6) 2095(2) 85(2) C(25) 1725(2) 11679(5) 3558(2) 57(2) C(26) 1815(2) 12257(5) 3893(2) 71(2) C(27) 1679(2) 11767(5) 4198(2) 63(2) C(28) 1813(2) 11907(5) 3152(2) 73(2) C(29) 1695(2) 12033(6) 4629(2) 87(2) C(30) 1370(4) 12566(14) 4690(3) 232(8) C(31) 1973(3) 12800(8) 4735(2) 150(5) C(32) 1716(5) 11103(8) 4887(2) 220(8) O(1) 1112(1) 9392(3) 4353(1) 72(1) C(33) 767(2) 9608(6) 4431(2) 91(3) C(34) 697(4) 8877(8) 4738(4) 169(6) C(35) 1000(3) 8278(13) 4850(4) 196(8) C(36) 1269(2) 8579(6) 4621(2) 95(3) B(2) 1111(1) 4601(5) 818(2) 31(1) C(37) 1193(1) 5837(4) 789(1) 32(1) C(38) 930(1) 6588(4) 709(1) 39(1) C(39) 995(1) 7646(5) 752(2) 45(1) C(40) 1330(2) 8005(4) 873(2) 46(1) C(41) 1595(1) 7287(4) 952(1) 36(1) C(42) 1524(1) 6242(4) 911(1) 33(1) C(43) 706(2) 8394(6) 667(3) 84(2) C(44) 1953(2) 7649(5) 1088(2) 51(2) C(45) 1430(1) 3878(4) 684(1) 30(1) C(46) 1631(1) 4190(4) 388(2) 42(1) C(47) 1871(1) 3517(5) 239(2) 54(2) C(48) 1919(1) 2528(5) 390(2) 51(2) C(49) 1729(1) 2211(4) 676(2) 37(1) C(50) 1484(1) 2863(4) 817(1) 33(1) C(51) 2077(2) 3877(7) -80(3) 93(3) C(52) 1773(2) 1143(5) 835(2) 54(2) C(53) 1051(1) 4457(4) 1285(1) 29(1) C(54) 727(1) 4709(4) 1410(1) 32(1) C(55) 671(1) 4674(4) 1800(1) 33(1) C(56) 937(1) 4405(4) 2091(2) 37(1) C(57) 1259(1) 4174(4) 1973(1) 37(1) C(58) 1313(1) 4198(4) 1578(1) 34(1) C(59) 320(1) 4975(5) 1913(2) 51(2) C(60) 1554(2) 3873(6) 2273(2) 60(2) C(61) 765(1) 4209(4) 528(1) 35(1) C(62) 554(1) 3406(4) 642(2) 40(1) C(63) 278(1) 2987(5) 401(2) 53(2) C(64) 202(1) 3363(5) 19(2) 55(2) C(65) 409(1) 4141(5) -110(2) 43(1) C(66) 685(1) 4545(4) 144(1) 38(1) C(67) 60(2) 2134(9) 553(3) 79(2) C(68) 344(2) 4491(6) -525(2) 63(2) F(1) 677(2) 8723(6) 299(3) 206(4) F(2) 397(1) 8071(4) 690(2) 135(2) F(3) 752(2) 9261(4) 856(3) 192(4) F(4) 1990(1) 8638(4) 1135(2) 158(3) F(5) 2083(1) 7241(4) 1424(1) 103(2) F(6) 2185(1) 7366(5) 848(1) 128(2) F(7) 1898(2) 4455(6) -336(2) 217(5) F(8) 2348(2) 4355(9) 47(2) 291(7) F(9) 2185(2) 3171(4) -298(2) 147(2) F(10) 1791(2) 1040(4) 1192(1) 175(3) F(11) 1526(2) 553(4) 718(3) 222(5) F(12) 2027(2) 653(4) 728(2) 195(4) F(13) 57(1) 4619(4) 1677(1) 92(1) F(14) 275(1) 5981(4) 1918(2) 121(2) F(15) 271(1) 4655(5) 2268(1) 146(3) F(16) 1473(1) 3898(4) 2643(1) 86(1) F(17) 1671(1) 2896(4) 2219(1) 93(1) F(18) 1830(1) 4478(4) 2264(1) 96(2) F(19) -281(3) 2295(12) 437(9) 154(8) F(20) 75(9) 2100(30) 923(5) 207(15) F(21) 101(6) 1291(12) 414(9) 130(7) F(19') -139(15) 1670(30) 284(6) 193(19) F(20') -110(10) 2392(18) 817(12) 138(15) F(21') 280(5) 1319(17) 710(13) 133(10) F(22) 11(1) 4478(5) -671(1) 118(2) F(23) 518(2) 3967(5) -760(1) 152(3) F(24) 436(1) 5463(5) -575(1) 118(2) ________________________________________________________________________________ Table 3S. Bond lengths [] and angles []. _____________________________________________________ Cr(1)-N(1) 2.056(4) Cr(1)-N(7) 2.084(5) Cr(1)-N(5) 2.106(4) Cr(1)-N(3) 2.121(5) Cr(1)-O(1) 3.883(4) N(1)-C(1) 1.346(6) N(1)-N(2) 1.383(5) N(2)-C(3) 1.349(6) N(2)-B(1) 1.552(8) N(3)-C(9) 1.332(6) N(3)-N(4) 1.399(5) N(4)-C(11) 1.353(6) N(4)-B(1) 1.528(8) N(5)-C(17) 1.335(6) N(5)-N(6) 1.388(6) N(6)-C(19) 1.359(6) N(6)-B(1) 1.557(7) N(7)-C(25) 1.345(7) N(7)-N(8) 1.383(6) N(8)-H(2) 0.95(5) N(8)-C(27) 1.347(7) B(1)-H(1) 1.19(4) C(1)-C(2) 1.379(7) C(1)-C(4) 1.516(7) C(2)-C(3) 1.368(7) C(3)-C(8) 1.487(7) C(4)-C(7) 1.457(9) C(4)-C(5) 1.470(10) C(4)-C(6) 1.507(10) C(9)-C(10) 1.390(7) C(9)-C(12) 1.510(7) C(10)-C(11) 1.384(7) C(11)-C(16) 1.512(7) C(12)-C(15) 1.532(8) C(12)-C(13) 1.535(9) C(12)-C(14) 1.538(9) C(17)-C(18) 1.383(8) C(17)-C(20) 1.510(8) C(18)-C(19) 1.350(8) C(19)-C(24) 1.493(8) C(20)-C(21) 1.523(10) C(20)-C(23) 1.525(8) C(20)-C(22) 1.537(10) C(25)-C(26) 1.375(8) C(25)-C(28) 1.487(8) C(26)-C(27) 1.369(8) C(27)-C(29) 1.502(8) C(29)-C(30) 1.460(14) C(29)-C(31) 1.467(10) C(29)-C(32) 1.483(11) O(1)-C(33) 1.409(8) O(1)-C(36) 1.473(8) C(33)-C(34) 1.453(11) C(34)-C(35) 1.412(15) C(35)-C(36) 1.415(13) B(2)-C(37) 1.627(8) B(2)-C(45) 1.641(7) B(2)-C(53) 1.642(7) B(2)-C(61) 1.644(7) C(37)-C(42) 1.392(7) C(37)-C(38) 1.403(7) C(38)-C(39) 1.390(7) C(39)-C(40) 1.382(7) C(39)-C(43) 1.473(8) C(40)-C(41) 1.378(7) C(41)-C(42) 1.378(7) C(41)-C(44) 1.475(7) C(43)-F(2) 1.267(8) C(43)-F(3) 1.290(9) C(43)-F(1) 1.316(10) C(44)-F(4) 1.289(7) C(44)-F(5) 1.308(6) C(44)-F(6) 1.325(7) C(45)-C(50) 1.391(7) C(45)-C(46) 1.397(6) C(46)-C(47) 1.401(7) C(47)-C(48) 1.378(8) C(47)-C(51) 1.489(9) C(48)-C(49) 1.344(7) C(49)-C(50) 1.386(7) C(49)-C(52) 1.480(8) C(51)-F(8) 1.242(11) C(51)-F(9) 1.270(8) C(51)-F(7) 1.286(10) C(52)-F(10) 1.221(7) C(52)-F(11) 1.245(7) C(52)-F(12) 1.249(7) C(53)-C(58) 1.375(6) C(53)-C(54) 1.397(6) C(54)-C(55) 1.370(6) C(55)-C(56) 1.384(7) C(55)-C(59) 1.493(7) C(56)-C(57) 1.376(6) C(57)-C(58) 1.385(6) C(57)-C(60) 1.489(8) C(59)-F(13) 1.302(6) C(59)-F(14) 1.308(7) C(59)-F(15) 1.309(7) C(60)-F(18) 1.318(7) C(60)-F(16) 1.331(6) C(60)-F(17) 1.355(8) C(61)-C(66) 1.379(7) C(61)-C(62) 1.396(7) C(62)-C(63) 1.374(7) C(63)-C(64) 1.389(8) C(63)-C(67) 1.506(9) C(64)-C(65) 1.380(8) C(65)-C(66) 1.392(7) C(65)-C(68) 1.480(8) C(67)-F(21) 1.201(15) C(67)-F(20') 1.216(19) C(67)-F(20) 1.258(16) C(67)-F(19') 1.28(2) C(67)-F(19) 1.340(16) C(67)-F(21') 1.42(2) C(68)-F(23) 1.289(7) C(68)-F(24) 1.316(8) C(68)-F(22) 1.320(7) N(1)-Cr(1)-N(7) 178.08(18) N(1)-Cr(1)-N(5) 84.83(16) N(7)-Cr(1)-N(5) 94.18(18) N(1)-Cr(1)-N(3) 87.09(17) N(7)-Cr(1)-N(3) 94.79(18) N(5)-Cr(1)-N(3) 108.07(16) N(1)-Cr(1)-O(1) 113.09(13) N(7)-Cr(1)-O(1) 66.25(14) N(5)-Cr(1)-O(1) 127.43(14) N(3)-Cr(1)-O(1) 121.25(14) C(1)-N(1)-N(2) 105.9(4) C(1)-N(1)-Cr(1) 141.5(3) N(2)-N(1)-Cr(1) 112.4(3) C(3)-N(2)-N(1) 109.9(4) C(3)-N(2)-B(1) 131.9(4) N(1)-N(2)-B(1) 118.3(4) C(9)-N(3)-N(4) 107.5(4) C(9)-N(3)-Cr(1) 144.7(4) N(4)-N(3)-Cr(1) 107.4(3) C(11)-N(4)-N(3) 107.9(4) C(11)-N(4)-B(1) 129.7(5) N(3)-N(4)-B(1) 121.9(4) C(17)-N(5)-N(6) 107.3(4) C(17)-N(5)-Cr(1) 142.9(4) N(6)-N(5)-Cr(1) 104.6(3) C(19)-N(6)-N(5) 108.8(4) C(19)-N(6)-B(1) 128.5(5) N(5)-N(6)-B(1) 122.1(4) C(25)-N(7)-N(8) 104.1(5) C(25)-N(7)-Cr(1) 129.9(4) N(8)-N(7)-Cr(1) 125.9(4) H(2)-N(8)-C(27) 134(3) H(2)-N(8)-N(7) 114(3) C(27)-N(8)-N(7) 111.8(5) H(1)-B(1)-N(4) 109(2) H(1)-B(1)-N(2) 113(2) N(4)-B(1)-N(2) 108.8(4) H(1)-B(1)-N(6) 106(2) N(4)-B(1)-N(6) 113.4(5) N(2)-B(1)-N(6) 107.3(5) N(1)-C(1)-C(2) 109.7(4) N(1)-C(1)-C(4) 121.1(5) C(2)-C(1)-C(4) 129.2(5) C(3)-C(2)-C(1) 107.1(5) N(2)-C(3)-C(2) 107.4(5) N(2)-C(3)-C(8) 122.4(5) C(2)-C(3)-C(8) 130.2(6) C(7)-C(4)-C(5) 115.7(9) C(7)-C(4)-C(6) 108.2(9) C(5)-C(4)-C(6) 101.0(8) C(7)-C(4)-C(1) 111.7(5) C(5)-C(4)-C(1) 110.6(5) C(6)-C(4)-C(1) 108.9(5) N(3)-C(9)-C(10) 109.9(5) N(3)-C(9)-C(12) 122.4(5) C(10)-C(9)-C(12) 127.8(5) C(11)-C(10)-C(9) 106.0(5) N(4)-C(11)-C(10) 108.8(5) N(4)-C(11)-C(16) 123.7(5) C(10)-C(11)-C(16) 127.5(5) C(9)-C(12)-C(15) 111.1(5) C(9)-C(12)-C(13) 108.9(5) C(15)-C(12)-C(13) 109.7(6) C(9)-C(12)-C(14) 108.4(5) C(15)-C(12)-C(14) 108.6(6) C(13)-C(12)-C(14) 110.1(6) N(5)-C(17)-C(18) 108.1(5) N(5)-C(17)-C(20) 123.4(5) C(18)-C(17)-C(20) 128.5(5) C(19)-C(18)-C(17) 108.8(5) C(18)-C(19)-N(6) 107.0(5) C(18)-C(19)-C(24) 130.7(5) N(6)-C(19)-C(24) 122.2(6) C(17)-C(20)-C(21) 108.5(6) C(17)-C(20)-C(23) 112.1(5) C(21)-C(20)-C(23) 108.4(6) C(17)-C(20)-C(22) 109.2(6) C(21)-C(20)-C(22) 109.1(6) C(23)-C(20)-C(22) 109.5(7) N(7)-C(25)-C(26) 110.7(5) N(7)-C(25)-C(28) 122.3(5) C(26)-C(25)-C(28) 127.0(6) C(27)-C(26)-C(25) 107.4(5) N(8)-C(27)-C(26) 106.0(5) N(8)-C(27)-C(29) 122.9(6) C(26)-C(27)-C(29) 131.1(6) C(30)-C(29)ysr9LiBv@ ;ZEsVj\hFW-#쯻I0ت]D]RwTfJ)zw{39DPmA|爩P_ eR>G1YrcF}( -PF53ePՀ37\ޕz׾ύia<<^-/ǿGU-ehtBUͯhvЪ_U\?: O SlRymF9u 4Z]mW7>q^MDWTtI-.޺6TG\R]?. 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26.03 5.08 4 -7 -3 11 21.32 5.67 2 -7 3 11 22.70 5.42 1 -7 3 11 27.03 5.66 4 -7 -3 11 21.31 5.00 1 -6 3 11 4.10 4.48 4 -6 3 11 -0.48 4.41 1 -6 -3 11 11.81 4.65 1 -6 -3 11 -0.67 4.47 2 -5 -3 11 144.05 9.74 2 -5 3 11 161.86 10.02 1 -5 -3 11 164.80 9.63 1 -4 3 11 14.51 4.98 1 -4 -3 11 5.44 4.35 2 -4 -3 11 8.62 4.48 1 -3 -3 11 11.66 4.83 2 -3 3 11 12.02 5.12 1 -3 -3 11 5.74 4.45 1 -2 -3 11 265.69 13.26 1 -2 -3 11 258.66 13.41 2 -2 3 11 254.26 13.77 1 -1 3 11 1.73 4.80 1 -1 -3 11 -1.40 4.36 1 -1 -3 11 8.99 4.55 2 0 -3 11 4.25 4.59 2 0 3 11 0.51 4.82 1 0 -3 11 2.61 4.63 1 1 -3 11 110.35 8.47 2 1 3 11 114.61 9.33 1 1 -3 11 98.40 8.76 1 2 3 11 97.12 9.09 1 2 -3 11 85.87 7.94 2 2 -3 11 76.42 8.16 1 3 -3 11 1.63 5.71 1 3 -3 11 4.84 5.13 2 3 3 11 -5.68 5.65 1 4 3 11 50.57 8.07 1 4 -3 11 64.47 8.07 1 5 -3 11 10.26 5.71 1 5 3 11 6.15 6.18 1 6 3 11 8.32 5.95 1 6 -3 11 -4.78 5.00 1 7 -3 11 40.15 7.28 1 7 3 11 52.08 8.21 1 8 -3 11 6.07 5.78 1 8 3 11 2.12 6.80 1 9 -3 11 0.88 5.88 1 9 3 11 0.37 6.89 1 10 3 11 87.68 10.55 1 10 -3 11 74.23 10.54 1 15 -4 -11 21.65 9.56 1 14 -4 -11 24.68 8.86 1 -14 -4 11 14.44 8.65 3 -13 -4 11 -0.08 7.03 3 13 -4 -11 -6.71 7.19 1 -12 -4 11 23.10 7.13 3 12 -4 -11 0.49 6.65 1 11 -4 -11 106.42 9.86 1 -11 -4 11 97.05 9.16 3 10 -4 -11 10.06 5.65 1 -10 -4 11 7.09 5.55 2 -9 -4 11 -3.35 4.69 2 9 -4 -11 -5.58 5.15 1 8 -4 -11 1.97 5.15 1 -8 -4 11 1.80 5.23 2 -7 -4 11 115.60 8.58 1 -7 -4 11 133.61 8.56 4 -7 4 11 129.46 8.97 4 -7 4 11 128.74 9.45 1 -7 -4 11 142.70 9.75 2 -6 4 11 31.12 5.66 4 -6 -4 11 56.55 6.29 1 -6 -4 11 57.97 6.98 2 -6 4 11 42.65 6.30 1 -5 -4 11 185.49 10.14 1 -5 4 11 166.04 10.25 4 -5 4 11 183.53 10.86 1 -5 -4 11 175.03 10.71 2 -4 -4 11 142.43 9.90 2 -4 -4 11 173.95 9.88 1 -4 4 11 166.72 10.31 1 -3 -4 11 113.73 7.98 1 -3 -4 11 113.35 8.66 2 -3 4 11 120.35 8.89 1 -2 4 11 4.96 4.83 1 -2 -4 11 2.13 4.40 1 -2 -4 11 3.75 4.56 2 -1 -4 11 83.73 7.52 2 -1 4 11 80.84 8.11 1 -1 -4 11 78.04 7.35 1 0 -4 11 453.14 20.09 1 0 4 11 387.15 20.06 1 0 -4 11 447.26 19.73 2 1 4 11 50.83 7.22 1 1 -4 11 67.95 7.12 2 1 -4 11 62.50 7.46 1 2 4 11 34.37 6.85 1 2 -4 11 31.17 6.36 1 2 -4 11 44.22 6.37 2 3 -4 11 1005.68 40.19 2 3 -4 11 977.11 41.62 1 3 4 11 923.90 41.86 1 4 4 11 124.39 10.73 1 4 -4 11 133.16 9.75 2 4 -4 11 109.17 9.73 1 5 4 11 6.44 6.13 1 5 -4 11 -1.20 5.19 1 6 4 11 -8.94 5.77 1 6 -4 11 -0.10 5.50 1 7 4 11 179.84 13.04 1 7 -4 11 188.44 12.49 1 8 -4 11 15.25 6.41 1 8 4 11 18.30 7.29 1 9 -4 11 2.33 6.00 1 9 4 11 8.38 7.45 1 10 4 11 18.43 7.70 1 10 -4 11 29.35 8.58 1 -15 -5 11 -11.41 10.17 3 15 -5 -11 9.00 9.63 1 -14 -5 11 0.17 8.24 3 14 -5 -11 -1.00 8.22 1 13 -5 -11 -0.37 7.46 1 -13 -5 11 -4.21 6.61 3 -12 -5 11 15.66 7.09 3 12 -5 -11 29.31 7.75 1 11 -5 -11 -3.90 5.81 1 -11 -5 11 7.20 6.02 3 -10 -5 11 32.51 6.27 2 10 -5 -11 46.04 7.02 1 -9 -5 11 74.52 7.69 2 9 -5 -11 80.06 8.25 1 8 -5 -11 10.91 5.45 1 -8 -5 11 2.70 4.95 2 -7 -5 11 59.57 6.97 2 -7 5 11 53.89 6.77 4 -7 5 11 62.34 7.50 1 -6 -5 11 85.98 7.90 2 -6 -5 11 75.10 7.03 1 -6 5 11 74.69 7.43 4 -6 5 11 78.31 7.55 1 -5 5 11 118.36 8.88 1 -5 -5 11 106.50 8.84 2 -5 -5 11 130.24 8.21 1 -5 5 11 113.02 8.57 4 -4 -5 11 9.00 4.46 1 -4 -5 11 15.40 4.97 2 -4 5 11 4.53 4.82 1 -3 5 11 185.27 11.10 1 -3 -5 11 151.54 10.43 2 -3 -5 11 196.18 10.19 1 -2 5 11 31.54 5.87 1 -2 -5 11 26.25 5.46 2 -2 -5 11 35.74 5.27 1 -1 -5 11 30.80 5.50 2 -1 -5 11 13.68 4.85 1 -1 5 11 6.33 5.24 1 0 5 11 2.11 4.90 1 0 -5 11 -4.76 4.61 2 0 -5 11 7.07 5.09 1 1 -5 11 49.88 6.51 1 1 -5 11 38.17 6.34 2 1 5 11 39.51 6.78 1 2 -5 11 28.58 5.99 1 2 -5 11 23.79 6.01 2 2 5 11 20.55 6.15 1 3 -5 11 150.78 10.63 1 3 5 11 147.77 11.38 1 3 -5 11 163.51 10.64 2 4 -5 11 -0.28 5.89 2 4 5 11 8.65 6.55 1 4 -5 11 2.42 5.55 1 5 -5 11 130.91 10.41 1 5 5 11 148.52 11.18 1 6 5 11 27.05 7.37 1 6 -5 11 23.75 6.32 1 7 5 11 1.16 6.50 1 7 -5 11 -0.32 5.43 1 8 -5 11 56.62 8.10 1 8 5 11 36.45 8.33 1 9 -5 11 9.82 6.67 1 9 5 11 7.81 7.19 1 10 5 11 10.50 6.98 1 10 -5 11 13.53 8.16 1 -15 -6 11 16.25 11.63 3 14 -6 -11 -13.24 7.84 1 -14 -6 11 7.89 8.80 3 -13 -6 11 -1.22 7.07 3 13 -6 -11 -1.43 7.33 1 12 -6 -11 1.04 6.49 1 -12 -6 11 17.69 7.08 3 -11 -6 11 46.76 8.03 3 11 -6 -11 59.76 8.10 1 10 -6 -11 42.13 7.21 1 -10 -6 11 52.31 7.08 2 9 -6 -11 -3.09 5.08 1 -9 -6 11 4.23 4.93 2 -8 -6 11 11.28 5.19 2 8 -6 -11 18.77 5.80 1 -7 -6 11 138.79 9.63 2 -7 6 11 125.31 9.65 1 -7 6 11 125.64 9.46 4 -6 -6 11 76.65 7.75 2 -6 6 11 72.77 7.30 4 -6 6 11 69.34 7.71 1 -5 -6 11 397.90 18.58 2 -5 6 11 385.99 18.34 4 -5 6 11 382.36 18.84 1 -4 6 11 61.15 7.52 1 -4 -6 11 58.38 7.18 2 -4 -6 11 60.97 6.36 1 -3 -6 11 90.33 7.18 1 -3 -6 11 80.54 7.77 2 -3 6 11 92.03 8.16 1 -2 -6 11 48.50 6.46 2 -2 6 11 48.08 6.66 1 -2 -6 11 54.75 6.46 1 -1 -6 11 -0.22 4.59 1 -1 6 11 18.84 5.64 1 -1 -6 11 -0.48 4.65 2 0 -6 11 32.88 5.73 2 0 -6 11 27.85 5.67 1 0 6 11 35.99 6.22 1 1 -6 11 332.66 15.97 1 1 -6 11 288.19 15.78 2 1 6 11 322.33 16.49 1 2 -6 11 218.89 12.05 1 2 6 11 193.63 12.62 1 2 -6 11 183.91 11.59 2 3 6 11 104.61 9.93 1 3 -6 11 88.56 8.47 1 3 -6 11 82.19 8.52 2 4 6 11 426.97 21.73 1 4 -6 11 453.82 20.80 2 4 -6 11 440.55 21.35 1 5 6 11 20.28 6.64 1 5 -6 11 14.54 5.53 1 6 6 11 71.87 8.98 1 6 -6 11 59.36 7.83 1 7 -6 11 146.31 10.99 1 7 6 11 133.19 11.50 1 8 -6 11 36.10 7.43 1 8 6 11 44.72 8.72 1 9 6 11 2.96 7.42 1 9 -6 11 0.58 6.75 1 10 6 11 13.24 7.91 1 10 -6 11 2.62 8.37 1 14 -7 -11 2.48 8.45 1 -14 -7 11 -11.81 8.20 3 -13 -7 11 -3.09 6.82 3 13 -7 -11 -5.14 7.17 1 12 -7 -11 1.02 6.83 1 -12 -7 11 3.99 6.55 3 11 -7 -11 1.79 6.08 1 -11 -7 11 -5.64 5.86 3 -10 -7 11 126.20 9.96 2 9 -7 -11 30.58 6.77 1 -9 -7 11 47.24 6.65 2 8 -7 -11 75.45 8.15 1 -8 -7 11 83.53 8.10 2 -7 7 11 162.90 10.77 1 -7 7 11 159.10 10.63 4 -7 -7 11 171.04 10.99 2 -6 -7 11 37.93 6.48 2 -6 7 11 24.96 6.06 4 -6 7 11 32.73 6.17 1 -5 7 11 17.88 5.55 4 -5 7 11 8.61 5.31 1 -5 -7 11 5.43 5.18 2 -4 -7 11 150.34 10.29 2 -4 7 11 149.31 10.36 1 -3 -7 11 159.30 9.53 1 -3 7 11 169.38 10.83 1 -3 -7 11 150.76 10.41 2 -2 -7 11 28.36 5.16 1 -2 7 11 33.43 6.30 1 -2 -7 11 23.11 5.62 2 -1 -7 11 52.59 6.66 2 -1 -7 11 33.94 5.62 1 -1 7 11 54.26 7.03 1 0 -7 11 99.21 8.25 2 0 -7 11 88.83 7.75 1 0 7 11 64.57 8.46 1 1 -7 11 27.95 5.57 1 1 -7 11 26.48 5.99 2 1 7 11 26.73 6.50 1 2 7 11 86.62 9.20 1 2 -7 11 102.03 8.87 2 2 -7 11 83.41 8.20 1 3 -7 11 54.98 7.03 2 3 7 11 46.26 7.73 1 3 -7 11 47.51 6.76 1 4 -7 11 154.21 10.46 1 4 -7 11 164.53 10.82 2 4 7 11 145.31 11.11 1 5 -7 11 116.64 9.43 1 5 7 11 110.42 10.13 1 6 7 11 84.94 9.63 1 6 -7 11 78.64 8.61 1 7 -7 11 1.85 5.60 1 7 7 11 11.22 6.91 1 8 -7 11 49.54 8.15 1 8 7 11 37.25 8.43 1 9 -7 11 -1.50 6.74 1 9 7 11 5.37 7.67 1 10 7 11 6.33 8.38 1 10 -7 11 4.11 8.53 1 -14 -8 11 -0.94 9.00 3 14 -8 -11 -10.38 7.77 1 -13 -8 11 8.37 7.82 3 13 -8 -11 10.49 7.78 1 -12 -8 11 5.40 7.18 3 12 -8 -11 9.07 7.17 1 -11 -8 11 7.05 6.09 3 11 -8 -11 11.18 6.68 1 -10 -8 11 32.70 6.75 2 10 -8 -11 29.11 7.12 1 9 -8 -11 23.48 6.46 1 -9 -8 11 20.06 5.95 2 8 -8 -11 51.62 7.04 1 -8 -8 11 39.20 6.65 2 -8 8 11 31.76 6.27 4 -7 8 11 5.45 5.20 1 -7 -8 11 2.20 5.22 2 -7 8 11 -2.48 4.93 4 -6 8 11 283.22 15.46 4 -6 -8 11 304.34 15.87 2 -6 8 11 319.62 15.98 1 -5 8 11 6.51 5.34 1 -5 -8 11 11.39 5.49 2 -5 8 11 5.28 5.33 4 -4 -8 11 203.64 12.12 2 -4 8 11 200.60 12.11 1 -3 -8 11 292.97 15.31 2 -3 8 11 290.96 15.52 1 -2 -8 11 23.63 5.97 2 -2 8 11 26.04 6.27 1 -1 -8 11 4.33 5.02 2 -1 8 11 -7.10 5.29 1 -1 -8 11 10.47 4.59 1 0 8 11 7.56 6.17 1 0 -8 11 32.52 6.31 2 0 -8 11 37.49 5.50 1 1 -8 11 -6.67 4.59 1 1 8 11 1.45 5.62 1 1 -8 11 -10.16 4.99 2 2 8 11 26.22 6.70 1 2 -8 11 11.84 5.80 2 2 -8 11 11.12 5.23 1 3 -8 11 158.39 10.15 1 3 8 11 156.15 11.36 1 3 -8 11 144.87 10.70 2 4 -8 11 5.58 4.98 1 4 -8 11 -5.36 5.37 2 4 8 11 -3.13 5.92 1 5 -8 11 4.61 5.13 1 5 8 11 -1.50 6.18 1 6 -8 11 151.94 11.42 1 6 8 11 177.36 12.41 1 7 -8 11 -0.49 5.53 1 7 8 11 2.51 6.48 1 8 8 11 73.30 9.94 1 8 -8 11 83.44 9.63 1 9 8 11 16.13 8.29 1 9 -8 11 15.79 7.42 1 10 -8 11 1.63 9.13 1 10 8 11 -0.63 7.84 1 -14 -9 11 -6.69 10.16 3 -13 -9 11 4.58 8.25 3 13 -9 -11 8.67 7.83 1 -12 -9 11 16.51 7.86 3 12 -9 -11 19.15 7.68 1 11 -9 -11 16.51 7.01 1 -11 -9 11 29.13 7.33 3 -10 -9 11 59.87 7.86 2 10 -9 -11 57.83 8.43 1 9 -9 -11 18.55 6.31 1 -9 -9 11 6.77 5.62 2 -8 9 11 160.66 10.38 1 -8 -9 11 142.38 10.11 2 -8 9 11 127.70 9.92 4 -7 9 11 0.85 5.02 1 -7 9 11 -4.87 4.97 4 -7 -9 11 0.79 5.03 2 -6 -9 11 12.66 5.79 2 -6 9 11 18.90 5.70 4 -6 9 11 25.07 5.98 1 -5 9 11 10.19 5.74 4 -5 9 11 11.92 5.91 1 -5 -9 11 13.39 5.82 2 -4 9 11 287.08 15.15 1 -4 -9 11 265.90 14.85 2 -3 -9 11 -3.90 4.95 2 -3 9 11 -9.09 5.07 1 -2 -9 11 43.87 6.83 2 -2 9 11 37.61 6.93 1 -1 9 11 163.73 11.50 1 -1 -9 11 174.44 11.26 2 0 -9 11 23.77 6.36 2 0 -9 11 25.59 5.27 1 0 9 11 15.90 6.32 1 1 -9 11 94.66 9.01 2 1 9 11 81.27 8.97 1 1 -9 11 79.67 7.86 1 2 -9 11 86.99 7.81 1 2 9 11 76.44 8.99 1 2 -9 11 85.03 8.89 2 3 -9 11 56.98 6.65 1 3 -9 11 46.95 7.16 2 3 9 11 38.85 7.34 1 4 9 11 364.84 19.43 1 4 -9 11 396.55 18.93 2 4 -9 11 370.32 18.69 1 5 9 11 -6.85 5.96 1 5 -9 11 8.50 5.35 1 6 -9 11 39.19 7.29 1 6 9 11 39.99 7.70 1 7 9 11 27.43 8.13 1 7 -9 11 38.91 7.46 1 8 9 11 46.14 8.82 1 8 -9 11 62.81 8.73 1 9 -9 11 14.12 8.29 1 9 9 11 2.12 154.92 11.88 1 3 -7 12 154.17 10.74 1 4 -7 12 264.10 14.36 1 4 7 12 227.61 14.72 1 4 -7 12 244.90 13.99 2 5 -7 12 151.01 10.68 1 5 7 12 134.82 11.46 1 6 7 12 1.27 6.69 1 6 -7 12 5.84 5.74 1 7 7 12 1.10 6.66 1 7 -7 12 5.14 6.00 1 8 -7 12 -0.64 6.34 1 8 7 12 6.24 7.28 1 9 7 12 4.64 7.59 1 9 -7 12 2.86 7.58 1 -14 -8 12 -10.47 9.23 3 14 -8 -12 4.19 8.68 1 13 -8 -12 7.67 7.84 1 -13 -8 12 1.01 8.43 3 12 -8 -12 1.85 7.06 1 -12 -8 12 7.44 7.05 3 11 -8 -12 32.62 7.88 1 -10 -8 12 17.30 6.59 2 10 -8 -12 2.20 6.00 1 -9 -8 12 -2.72 5.24 2 -9 8 12 7.47 5.12 4 -9 8 12 10.90 5.09 1 -8 8 12 37.01 6.61 1 -8 8 12 42.05 6.77 4 -8 -8 12 40.23 6.72 2 -7 8 12 350.18 18.12 1 -7 -8 12 359.34 17.95 2 -7 8 12 361.97 17.74 4 -6 8 12 31.62 6.39 1 -6 8 12 27.37 6.25 4 -6 -8 12 23.77 6.21 2 -5 -8 12 73.51 8.45 2 -5 8 12 80.98 8.45 1 -4 -8 12 7.55 5.44 2 -4 8 12 6.44 5.70 1 -3 8 12 4.18 5.79 1 -3 -8 12 13.46 5.86 2 -2 8 12 4.61 5.58 1 -2 -8 12 5.38 5.52 2 -1 8 12 3.17 5.82 1 -1 -8 12 0.90 5.30 2 0 -8 12 34.32 6.62 2 0 8 12 33.17 6.92 1 0 -8 12 29.03 5.92 1 1 -8 12 1.21 4.91 1 1 8 12 8.66 6.23 1 1 -8 12 2.90 5.70 2 2 8 12 154.15 11.73 1 2 -8 12 183.50 11.64 2 2 -8 12 168.02 10.63 1 3 -8 12 19.10 5.94 2 3 -8 12 11.44 4.99 1 3 8 12 6.99 6.15 1 4 -8 12 0.16 5.03 1 4 8 12 -1.89 5.94 1 4 -8 12 -7.92 5.52 2 5 8 12 77.43 9.79 1 5 -8 12 82.74 8.73 1 6 -8 12 1.99 5.50 1 6 8 12 0.60 6.72 1 7 -8 12 87.49 9.57 1 7 8 12 72.71 9.89 1 8 -8 12 13.96 7.11 1 8 8 12 8.94 7.58 1 9 -8 12 2.48 8.06 1 9 8 12 7.04 7.90 1 -14 -9 12 3.66 10.88 3 13 -9 -12 2.24 7.33 1 -13 -9 12 11.76 9.09 3 12 -9 -12 12.68 7.77 1 -12 -9 12 7.74 7.85 3 11 -9 -12 11.81 7.18 1 -11 -9 12 6.93 6.72 3 10 -9 -12 16.41 6.91 1 -10 -9 12 19.49 6.78 2 -9 9 12 68.02 7.91 1 -9 9 12 77.50 7.95 4 -9 -9 12 76.10 8.35 2 -8 9 12 6.66 5.45 1 -8 9 12 3.49 5.55 4 -8 -9 12 -1.45 5.18 2 -7 9 12 28.89 6.05 4 -7 -9 12 37.27 6.74 2 -7 9 12 37.64 6.53 1 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1.58 5.30 2 -9 10 12 4.88 4.87 1 -8 10 12 8.12 5.45 1 -8 10 12 17.03 5.76 4 -8 -10 12 10.95 5.86 2 -7 10 12 90.37 8.63 4 -7 10 12 102.87 9.00 1 -7 -10 12 87.38 8.58 2 -6 10 12 122.65 9.93 4 -6 10 12 135.51 10.08 1 -6 -10 12 136.26 10.07 2 -5 -10 12 23.11 6.32 2 -5 10 12 28.02 6.47 1 -4 -10 12 38.22 6.71 2 -4 10 12 28.92 6.63 1 -3 -10 12 26.90 6.76 2 -3 10 12 43.31 7.24 1 -2 -10 12 191.07 12.62 2 -2 10 12 203.58 12.44 1 -1 -10 12 28.58 6.76 2 -1 10 12 20.63 6.47 1 0 10 12 223.25 13.83 1 0 -10 12 233.27 13.69 2 1 -10 12 3.47 5.66 2 1 10 12 8.46 6.03 1 2 -10 12 -4.21 5.62 2 2 10 12 6.01 6.09 1 3 -10 12 121.14 9.49 1 3 10 12 126.77 10.67 1 3 -10 12 136.53 10.47 2 4 -10 12 4.82 5.28 1 4 10 12 2.73 6.24 1 4 -10 12 -2.21 6.14 2 5 10 12 37.33 8.18 1 5 -10 12 46.38 7.57 1 6 -10 12 6.02 6.04 1 6 10 12 14.28 7.49 1 7 -10 12 23.66 7.48 1 7 10 12 34.45 8.72 1 8 10 12 34.39 9.00 1 8 -10 12 42.81 9.04 1 9 10 12 6.73 8.26 1 9 -10 12 7.93 9.25 1 -13 -11 12 -7.15 10.03 3 -12 -11 12 0.41 8.24 3 12 -11 -12 4.45 7.71 1 11 -11 -12 -1.47 7.20 1 -11 -11 12 23.02 7.87 3 -10 11 12 43.47 7.45 4 -10 -11 12 49.91 8.40 2 -10 11 12 67.48 7.42 1 -9 11 12 28.27 6.47 4 -9 -11 12 18.68 6.25 2 -9 11 12 19.78 5.81 1 -8 11 12 0.89 5.33 4 -8 -11 12 0.83 5.54 2 -8 11 12 -1.41 5.36 1 -7 11 12 -1.30 5.28 1 -7 -11 12 -0.93 5.51 2 -7 11 12 2.36 5.42 4 -6 11 12 -2.81 5.18 4 -6 -11 12 -1.00 5.33 2 -6 11 12 -0.80 5.15 1 -5 -11 12 21.01 6.08 2 -5 11 12 11.31 5.85 1 -4 -11 12 197.20 12.36 2 -4 11 12 190.45 12.29 1 -3 11 12 66.78 8.12 1 -3 -11 12 69.62 8.29 2 -2 -11 12 0.92 5.83 2 -2 11 12 8.92 5.99 1 -1 11 12 12.19 6.14 1 -1 -11 12 19.14 6.58 2 0 -11 12 1.89 5.66 2 0 11 12 -1.81 5.81 1 1 11 12 45.85 7.83 1 1 -11 12 78.14 8.60 2 2 11 12 82.97 9.39 1 2 -11 12 93.87 9.50 2 3 11 12 3.08 6.40 1 3 -11 12 7.79 6.27 2 4 -11 12 95.50 9.26 1 4 -11 12 82.51 10.14 2 4 11 12 91.36 10.06 1 5 11 12 10.53 7.31 1 5 -11 12 21.30 6.75 1 6 11 12 -0.07 7.21 1 6 -11 12 -0.96 6.03 1 7 11 12 11.02 7.75 1 7 -11 12 7.70 7.12 1 8 11 12 35.98 8.86 1 8 -11 12 29.68 9.19 1 9 -11 12 11.04 10.31 1 9 11 12 8.68 9.44 1 12 -12 -12 7.59 7.94 1 -12 -12 12 28.10 9.88 3 11 -12 -12 -0.35 7.45 1 -11 -12 12 18.88 8.01 3 -10 12 12 5.83 5.21 1 -10 -12 12 0.28 7.04 2 -10 12 12 1.92 5.36 4 -9 -12 12 -7.87 5.55 2 -9 12 12 1.15 6.14 1 -9 12 12 1.42 6.73 4 -8 12 12 -1.78 5.89 4 -8 12 12 6.86 6.10 1 -8 -12 12 -1.94 5.58 2 -7 12 12 27.15 6.72 1 -7 12 12 34.03 7.18 4 -7 -12 12 29.26 6.56 2 -6 12 12 -8.97 5.32 4 -6 12 12 5.36 5.66 1 -6 -12 12 -3.52 5.30 2 -5 -12 12 234.64 13.57 2 -5 12 12 207.87 13.26 1 -4 -12 12 -1.07 5.39 2 -4 12 12 -0.32 5.38 1 -3 12 12 12.96 6.24 1 -3 -12 12 -2.83 5.36 2 -2 -12 12 13.81 6.06 2 -2 12 12 -6.27 5.65 1 -1 12 12 214.72 13.21 1 -1 -12 12 202.17 13.30 2 0 12 12 43.35 7.55 1 0 -12 12 38.69 7.26 2 1 -12 12 56.02 8.10 2 1 12 12 75.53 8.87 1 2 12 12 -0.39 6.23 1 2 -12 12 -11.85 5.46 2 3 12 12 11.47 6.92 1 3 -12 12 13.61 7.12 2 4 -12 12 3.93 6.98 2 4 12 12 6.32 6.97 1 5 12 12 -1.79 6.90 1 6 -12 12 13.68 7.68 1 6 12 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16 -4.97 6.16 2 -11 4 16 -1.23 5.62 4 -11 4 16 -2.25 5.29 1 -10 -4 16 1.25 6.17 2 -10 4 16 2.72 5.53 4 -10 4 16 -2.07 5.20 1 -9 -4 16 41.16 7.31 2 -9 4 16 31.11 6.78 1 -8 4 16 -0.21 5.42 1 -8 -4 16 -3.84 5.15 2 -7 -4 16 20.53 6.22 2 -7 4 16 11.22 5.83 1 -6 -4 16 9.20 5.54 2 -6 4 16 9.95 5.90 1 -5 4 16 8.16 5.99 1 -5 -4 16 10.10 5.51 2 -4 -4 16 40.73 7.17 2 -4 -4 16 39.08 7.07 1 -4 4 16 42.77 7.61 1 -3 -4 16 90.79 8.95 2 -3 4 16 84.44 9.29 1 -3 -4 16 93.58 8.91 1 -2 4 16 11.06 6.11 1 -2 -4 16 12.94 5.71 2 -2 -4 16 8.49 5.99 1 -1 -4 16 10.28 6.06 1 -1 4 16 22.45 6.77 1 -1 -4 16 18.41 6.12 2 0 -4 16 23.08 6.76 1 0 -4 16 11.17 6.18 2 0 4 16 20.72 7.22 1 1 4 16 10.78 6.86 1 1 -4 16 22.89 6.70 2 1 -4 16 19.90 6.56 1 2 -4 16 85.71 9.66 2 2 4 16 64.55 9.24 1 2 -4 16 96.60 9.96 1 3 -4 16 -8.02 5.61 1 3 4 16 2.64 6.31 1 4 -4 16 34.40 7.94 1 4 4 16 27.06 7.69 1 5 4 16 13.20 7.36 1 5 -4 16 10.06 7.25 1 6 -4 16 1.07 7.20 1 6 4 16 11.07 7.93 1 7 -4 16 0.41 7.65 1 7 4 16 0.19 8.46 1 -13 5 16 5.17 8.23 4 -13 5 16 -3.32 6.67 1 -12 5 16 23.43 7.48 4 -12 5 16 25.79 7.01 1 -11 5 16 -2.11 5.45 1 -11 5 16 -5.84 5.79 4 -11 -5 16 -4.95 6.30 2 -10 -5 16 0.35 6.13 2 -10 5 16 2.53 5.43 1 -10 5 16 6.12 5.77 4 -9 5 16 -0.12 5.50 1 -9 -5 16 21.17 6.57 2 -8 -5 16 1.30 5.38 2 -8 5 16 2.58 5.64 1 -7 -5 16 7.98 5.67 2 -7 5 16 3.09 5.57 1 -6 5 16 68.59 8.43 1 -6 -5 16 75.28 8.28 2 -5 -5 16 7.98 5.48 2 -5 5 16 5.18 5.70 1 -4 5 16 188.66 13.00 1 -4 -5 16 205.98 12.71 2 -3 -5 16 97.38 9.27 2 -3 5 16 112.89 10.01 1 -2 5 16 18.45 6.21 1 -2 -5 16 12.88 5.96 2 -2 -5 16 -2.64 5.76 1 -1 5 16 7.73 6.23 1 -1 -5 16 0.40 5.34 2 -1 -5 16 7.66 5.83 1 0 -5 16 493.40 23.82 2 0 -5 16 521.08 24.31 1 0 5 16 482.93 24.55 1 1 5 16 70.50 9.26 1 1 -5 16 85.62 9.56 1 1 -5 16 96.01 9.52 2 2 -5 16 16.22 6.58 1 2 -5 16 8.59 6.65 2 2 5 16 29.22 7.64 1 3 5 16 13.71 6.68 1 3 -5 16 24.12 7.13 1 4 5 16 0.49 6.46 1 4 -5 16 6.35 6.18 1 5 -5 16 -0.24 6.44 1 5 5 16 3.91 8.07 1 6 -5 16 3.19 7.33 1 6 5 16 -13.90 7.98 1 7 -5 16 4.44 8.15 1 -13 6 16 6.33 8.46 4 -13 6 16 0.03 7.07 1 -13 -6 16 5.33 9.43 3 -12 6 16 -5.20 6.52 4 -12 6 16 -1.31 5.87 1 -11 6 16 -2.92 5.85 4 -11 6 16 -5.96 5.15 1 -11 -6 16 -6.06 6.81 2 -10 6 16 9.95 6.13 4 -10 -6 16 20.84 7.02 2 -10 6 16 8.92 5.69 1 -9 6 16 -1.92 5.37 1 -9 -6 16 0.14 5.82 2 -8 -6 16 2.62 5.58 2 -8 6 16 -0.63 5.56 1 -7 -6 16 1.88 5.29 2 -7 6 16 5.42 5.48 1 -6 -6 16 3.69 5.65 2 -6 6 16 -3.11 5.50 1 -5 -6 16 12.39 5.62 2 -5 6 16 1.25 5.79 1 -4 -6 16 8.90 6.20 2 -4 6 16 -10.50 5.52 1 -3 -6 16 9.84 5.87 2 -3 6 16 1.49 6.04 1 -2 -6 16 102.94 9.67 2 -2 6 16 106.01 10.03 1 -1 -6 16 7.30 5.94 2 -1 6 16 14.79 6.48 1 0 -6 16 151.54 11.41 1 0 -6 16 138.59 11.30 2 0 6 16 156.78 11.86 1 1 -6 16 -3.97 6.07 2 1 6 16 0.34 6.12 1 1 -6 16 4.29 5.87 1 2 -6 16 14.91 7.06 2 2 6 16 9.44 6.63 1 2 -6 16 20.59 6.62 1 3 6 16 1.75 7.01 1 3 -6 16 4.91 6.20 1 4 -6 16 51.42 8.69 1 4 6 16 54.77 9.99 1 5 6 16 3.17 7.94 1 5 -6 16 -0.91 6.78 1 6 6 16 21.79 8.93 1 6 -6 16 13.92 7.78 1 7 -6 16 -2.13 8.87 1 -13 7 16 29.51 10.00 4 -13 -7 16 35.15 11.36 3 -13 7 16 32.02 8.84 1 -12 7 16 -1.02 5.97 1 -12 7 16 7.64 7.32 4 -11 7 16 45.41 7.94 4 -11 7 16 24.17 6.75 1 -11 -7 16 39.43 8.92 2 -10 -7 16 9.20 6.87 2 -10 7 16 12.72 6.08 4 -10 7 16 -4.28 5.33 1 -9 7 16 5.79 5.37 1 -9 -7 16 -1.93 6.10 2 -8 7 16 23.14 6.68 1 -8 -7 16 19.42 6.68 2 -7 -7 16 9.71 5.91 2 -7 7 16 4.63 5.63 1 -6 -7 16 7.22 5.83 2 -6 7 16 4.60 5.71 1 -5 7 16 132.67 10.72 1 -5 -7 16 152.66 10.88 2 -4 -7 16 2.47 5.80 2 -4 7 16 18 70.00 8.81 2 -3 -3 18 25.85 7.07 2 -3 3 18 30.90 7.37 1 -3 -3 18 15.36 7.15 1 -2 3 18 83.59 10.03 1 -2 -3 18 91.00 9.81 2 -2 -3 18 115.23 10.67 1 -1 -3 18 18.10 6.89 2 -1 -3 18 16.48 7.34 1 -1 3 18 34.33 7.86 1 0 3 18 77.22 9.64 1 0 -3 18 64.77 9.07 2 0 -3 18 70.60 9.42 1 1 -3 18 129.13 11.68 1 1 -3 18 108.20 11.11 2 1 3 18 115.58 11.28 1 2 -3 18 29.52 8.13 1 2 3 18 12.17 7.14 1 3 3 18 41.15 9.33 1 3 -3 18 30.20 8.41 1 4 -3 18 8.11 7.68 1 4 3 18 -2.74 7.55 1 5 3 18 59.14 11.29 1 5 -3 18 41.66 10.36 1 -12 4 18 36.34 8.69 1 -12 -4 18 23.37 10.19 2 -11 4 18 -11.76 6.14 1 -11 -4 18 -10.28 7.04 2 -10 4 18 8.64 6.59 1 -10 -4 18 8.56 7.18 2 -9 -4 18 46.83 8.48 2 -9 4 18 28.98 7.34 1 -8 -4 18 8.52 6.36 2 -8 4 18 -0.19 6.15 1 -7 4 18 8.86 6.08 1 -7 -4 18 24.29 6.96 2 -6 -4 18 31.54 7.19 2 -6 4 18 32.91 7.56 1 -5 -4 18 59.79 8.78 2 -5 4 18 51.60 8.39 1 -4 4 18 51.42 8.63 1 -4 -4 18 47.20 8.35 2 -3 -4 18 26.25 7.26 2 -3 4 18 23.43 7.09 1 -2 -4 18 46.44 8.11 2 -2 4 18 62.06 8.84 1 -2 -4 18 56.55 8.92 1 -1 -4 18 52.07 8.56 2 -1 -4 18 45.69 8.40 1 -1 4 18 51.68 8.62 1 0 -4 18 -0.80 6.61 1 0 4 18 -1.88 6.25 1 0 -4 18 9.41 6.65 2 1 -4 18 8.03 7.02 1 1 -4 18 -3.68 6.56 2 1 4 18 -7.19 6.57 1 2 4 18 40.93 8.61 1 2 -4 18 31.95 8.66 1 3 -4 18 38.14 8.61 1 3 4 18 33.67 8.55 1 4 4 18 41.90 9.58 1 4 -4 18 48.91 9.58 1 5 4 18 -2.76 8.54 1 5 -4 18 8.27 8.94 1 -12 -5 18 5.39 10.12 2 -12 5 18 -0.72 7.03 1 -11 5 18 3.13 6.97 1 -11 -5 18 13.06 8.24 2 -10 -5 18 14.81 7.64 2 -10 5 18 6.85 6.63 1 -9 5 18 6.28 6.17 1 -9 -5 18 -2.31 6.13 2 -8 -5 18 3.09 6.22 2 -8 5 18 -7.74 5.46 1 -7 -5 18 20.69 6.50 2 -7 5 18 20.98 6.65 1 -6 -5 18 104.70 9.87 2 -6 5 18 99.83 9.85 1 -5 -5 18 29.28 7.60 2 -5 5 18 41.10 7.89 1 -4 5 18 57.08 8.71 1 -4 -5 18 50.58 8.43 2 -3 -5 18 7.89 6.55 2 -3 5 18 13.74 6.51 1 -2 -5 18 55.96 8.57 2 -2 5 18 58.07 8.77 1 -1 -5 18 27.19 7.68 2 -1 5 18 19.54 7.33 1 0 -5 18 117.23 11.19 2 0 -5 18 140.18 12.03 1 0 5 18 116.27 11.12 1 1 -5 18 6.29 7.23 2 1 5 18 11.23 7.27 1 1 -5 18 6.31 7.35 1 2 -5 18 12.86 7.32 1 2 5 18 9.85 7.19 1 3 5 18 3.58 7.10 1 3 -5 18 5.68 7.15 1 4 -5 18 5.85 7.94 1 4 5 18 -3.98 7.81 1 5 -5 18 -3.58 8.13 1 -12 -6 18 7.48 10.54 2 -12 6 18 2.47 7.45 1 -11 -6 18 -13.55 7.83 2 -11 6 18 -8.50 6.49 1 -10 6 18 8.51 6.66 1 -10 -6 18 0.47 7.10 2 -9 6 18 7.09 6.34 1 -9 -6 18 -3.47 6.46 2 -8 -6 18 48.01 8.33 2 -8 6 18 56.89 8.42 1 -7 -6 18 2.22 5.96 2 -7 6 18 1.09 5.87 1 -6 -6 18 -0.46 5.64 2 -6 6 18 -9.51 5.65 1 -5 6 18 35.57 7.85 1 -5 -6 18 18.55 7.43 2 -4 -6 18 143.55 11.70 2 -4 6 18 132.38 11.50 1 -3 6 18 5.03 6.43 1 -3 -6 18 12.94 6.89 2 -2 -6 18 111.88 10.65 2 -2 6 18 91.38 10.06 1 -1 6 18 11.79 6.69 1 -1 -6 18 -6.21 6.44 2 0 6 18 -5.02 6.27 1 0 -6 18 -1.60 6.63 2 1 -6 18 13.09 7.69 2 1 6 18 6.71 6.89 1 2 -6 18 31.84 8.41 1 2 6 18 19.43 7.62 1 3 6 18 2.17 7.28 1 3 -6 18 7.06 7.68 1 4 -6 18 40.10 9.74 1 4 6 18 13.23 9.01 1 5 -6 18 22.48 9.59 1 -12 7 18 4.63 7.96 1 -11 -7 18 9.34 9.05 2 -11 7 18 5.99 7.20 1 -10 -7 18 6.46 8.00 2 -10 7 18 5.89 6.88 1 -9 7 18 -9.57 5.65 1 -9 -7 18 2.90 6.92 2 -8 -7 18 3.37 6.31 2 -8 7 18 -2.21 6.23 1 -7 7 18 -7.58 5.60 1 -7 -7 18 -0.91 5.84 2 -6 -7 18 6.99 6.48 2 -6 7 18 12.41 6.58 1 -5 7 18 112.32 10.63 1 -5 -7 18 111.66 10.97 2 -4 7 18 24.16 7.43 1 -4 -7 18 18.25 7.26 2 -3 -7 18 9.41 6.90 2 -3 7 18 8.17 6.44 1 -2 7 18 3.63 5.92 1 -2 -7 18 9.18 7.23 2 -1 -7 18 62.38 9.26 2 -1 7 18 36.10 8.11 1 0 -7 18 34.56 8.89 2 0 7 18 41.66 8.44 1 1 -7 18 30.50 8.64 2 1 7 18 38.33 8.10 1 2 7 18 11.92 7.71 1 3 7 18 5.50 8.33 1 4 7 18 2.70 8.52 1 4 -7 18 15.01 9.61 1 5 -7 18 1.90 9.24 1 -11 -8 18 -5.49 8.89 2 -11 8 18 -5.99 7.26 1 -10 8 18 4.80 7.08 1 -10 -8 18 -4.22 7.85 2 -9 -8 18 -1.64 7.23 2 -9 8 18 -2.23 6.31 1 -8 -8 18 -6.37 6.19 2 -8 8 18 2.07 6.03 1 -7 -8 18 9.34 6.74 2 -7 8 18 9.58 6.47 1 -6 8 18 13.02 6.71 1 -6 -8 18 12.34 6.70 2 -5 -8 18 21.09 7.72 2 -5 8 18 15.76 6.99 1 -4 -8 18 1.20 6.72 2 -4 8 18 5.70 6.45 1 -3 8 18 185.34 13.29 1 -3 -8 18 173.83 13.24 2 -2 -8 18 -1.31 7.05 2 -2 8 18 7.10 6.34 1 -1 8 18 20.03 7.31 1 -1 -8 18 17.39 7.73 2 0 -8 18 -0.59 7.32 2 0 8 18 -3.91 6.57 1 1 8 18 -9.62 6.71 1 1 -8 18 3.83 7.84 2 2 8 18 -4.66 7.86 1 3 8 18 3.44 8.28 1 4 8 18 2.84 8.84 1 -11 -9 18 -8.52 9.82 2 -10 -9 18 16.48 9.21 2 -10 9 18 20.31 8.26 1 -9 -9 18 -8.93 7.27 2 -9 9 18 7.73 6.84 1 -8 -9 18 15.27 7.94 2 -8 9 18 4.95 6.44 1 -7 9 18 5.31 6.27 1 -7 -9 18 -9.42 6.25 2 -6 -9 18 33.59 7.93 2 -6 9 18 23.40 7.34 1 -5 -9 18 62.69 9.76 2 -5 9 18 75.87 9.15 1 -4 -9 18 6.96 7.39 2 -4 9 18 8.98 6.81 1 -3 -9 18 -5.07 7.18 2 -3 9 18 1.06 6.47 1 -2 -9 18 -1.29 7.25 2 -2 9 18 3.09 6.17 1 -1 -9 18 99.56 11.35 2 -1 9 18 92.24 10.38 1 0 -9 18 -9.51 7.22 2 0 9 18 -8.07 7.77 1 1 9 18 22.16 8.64 1 1 -9 18 6.90 8.24 2 2 9 18 66.17 11.07 1 3 9 18 13.95 8.57 1 -11 -10 18 -3.29 10.52 2 -10 -10 18 5.18 9.28 2 -10 10 18 17.65 8.42 1 -9 10 18 -4.81 6.87 1 -9 -10 18 3.57 8.10 2 -8 -10 18 32.75 8.78 2 -8 10 18 20.74 7.48 1 -7 10 18 10.55 7.13 1 -7 -10 18 7.03 7.17 2 -6 -10 18 7.26 6.98 2 -6 10 18 4.36 6.69 1 -5 10 18 2.46 6.59 1 -5 -10 18 16.50 7.23 2 -4 10 18 41.63 8.29 1 -4 -10 18 55.38 9.46 2 -3 10 18 32.22 7.85 1 -3 -10 18 37.67 8.87 2 -2 10 18 20.36 7.32 1 -2 -10 18 12.63 7.84 2 -1 10 18 6.50 7.93 1 -1 -10 18 -2.14 7.50 2 0 -10 18 18.91 8.77 2 0 10 18 6.48 8.29 1 1 10 18 6.70 8.17 1 1 -10 18 6.02 8.41 2 2 -10 18 1.18 8.58 2 2 10 18 6.45 8.61 1 3 10 18 -4.88 8.27 1 -10 -11 18 5.48 10.45 2 -9 -11 18 1.48 8.63 2 -9 11 18 -2.13 7.18 1 -8 11 18 20.24 7.88 1 -8 -11 18 13.20 8.79 2 -7 -11 18 22.64 8.48 2 -7 11 18 19.81 7.40 1 -6 -11 18 21.95 8.11 2 -6 11 18 25.66 7.76 1 -5 11 18 -7.48 6.41 1 -5 -11 18 9.28 7.24 2 -4 -11 18 15.70 8.13 2 -4 11 18 38.54 8.13 1 -3 -11 18 8.22 7.99 2 -3 11 18 2.66 7.86 1 -2 11 18 -4.08 7.18 1 -2 -11 18 10.95 7.96 2 -1 11 18 45.82 9.62 1 -1 -11 18 59.11 10.19 2 0 11 18 33.25 9.44 1 0 -11 18 40.94 9.34 2 1 11 18 9.38 8.22 1 1 -11 18 -7.63 7.67 2 2 -11 18 18.85 9.65 2 2 11 18 15.12 8.97 1 -10 -12 18 10.42 11.55 2 -9 -12 18 41.55 11.45 2 -8 12 18 23.34 8.35 1 -8 -12 18 17.05 9.29 2 -7 -12 18 -9.81 7.75 2 -7 12 18 -0.65 7.36 1 -6 -12 18 -0.95 7.62 2 -6 12 18 -4.17 6.97 1 -5 12 18 -8.98 6.68 1 -5 -12 18 5.93 7.59 2 -4 -12 18 10.48 8.24 2 -4 12 18 7.88 8.28 1 -3 -12 18 -6.29 7.57 2 -3 12 18 0.46 7.99 1 -2 -12 18 0.85 7.50 2 -2 12 18 1.41 7.51 1 -1 12 18 15.20 8.79 1 -1 -12 18 13.00 8.88 2 0 -12 18 -7.35 7.92 2 0 12 18 -9.86 7.50 1 1 -12 18 -8.80 8.51 2 1 12 18 -9.55 7.74 1 2 -12 18 16.81 10.23 2 -8 -13 18 8.22 9.92 2 -7 13 18 53.89 9.87 1 -7 -13 18 55.67 10.84 2 -6 -13 18 7.29 8.71 2 -6 13 18 -10.56 7.47 1 -5 13 18 -1.75 7.83 1 -5 -13 18 15.29 8.44 2 -4 13 18 9.11 8.26 1 -4 -13 18 12.15 8.32 2 -3 13 18 -0.61 8.04 1 -3 -13 18 -7.14 7.36 2 -2 -13 18 -0.58 7.75 2 -2 13 18 -6.33 7.32 1 -1 -13 18 -5.10 8.17 2 -1 13 18 -4.37 7.64 1 0 -13 18 1.77 8.62 2 0 13 18 -4.37 7.95 1 1 -13 18 40.66 10.33 2 2 -13 18 -4.66 10.13 2 -6 -14 18 -13.10 8.83 2 -6 14 18 0.19 8.48 1 -5 -14 18 0.04 8.86 2 -5 14 18 6.83 8.25 1 -4 14 18 -8.31 7.81 1 -4 -14 18 -3.64 8.32 2 -3 14 18 14.13 8.36 1 -3 -14 18 14.78 9.07 2 -2 -14 18 12.17 9.17 2 -2 14 18 18.75 8.47 1 -1 -14 18 26.55 9.46 2 -1 14 18 19.00 9.06 1 0 -14 18 -6.38 8.71 2 1 -14 18 -7.75 9.53 2 -12 0 19 -2.18 9.39 2 -11 0 19 13.11 8.58 2 -7 0 19 -6.37 6.97 1 -6 0 19 -4.49 6.58 1 -5 0 19 33.62 7.71 1 -4 0 19 2.32 6.55 1 -3 0 19 8.84 7.08 1 -3 0 19 21.30 7.19 2 -2 0 19 -2.53 6.20 2 -2 0 19 1.57 6.44 1 -1 0 19 51.47 8.67 2 -1 0 19 54.51 9.21 1 0 0 19 -7.94 6.27 1 0 0 19 -4.96 6.58 2 1 0 19 54.58 9.36 1 1 0 19 45.63 9.19 2 2 0 19 1.32 7.32 1 3 0 19 18.61 8.85 1 4 0 19 10.94 9.37 1 -12 -1 19 28.00 10.73 2 -11 -1 19 29.02 9.18 2 -10 -1 19 -0.83 7.14 2 -9 -1 19 18.22 7.18 2 -8 1 19 27.92 7.93 1 -8 -1 19 22.33 7.06 2 -7 -1 19 23.95 6.65 2 -7 1 19 30.25 8.17 1 -6 -1 19 -13.66 4.82 2 -6 1 19 7.88 6.83 1 -5 -1 19 23.34 7.21 2 -5 1 19 11.50 7.05 1 -5 -1 19 13.69 7.15 1 -4 1 19 -2.12 6.10 1 -4 -1 19 12.44 6.96 1 -4 -1 19 15.70 6.72 2 -3 -1 19 12.51 6.82 2 -3 1 19 4.93 6.76 1 -3 -1 19 4.21 6.98 1 -2 -1 19 24.75 7.71 1 -2 1 19 21.79 7.31 1 -2 -1 19 34.86 7.86 2 -1 -1 19 51.32 8.86 2 -1 -1 19 52.59 9.08 1 -1 1 19 45.03 8.36 2 -1 1 19 53.81 9.03 1 0 -1 19 42.25 8.75 1 0 1 19 51.84 8.82 2 0 -1 19 50.73 8.76 2 0 1 19 49.79 8.99 1 1 1 19 57.63 9.72 2 1 -1 19 53.37 9.66 2 1 1 19 67.65 9.78 1 1 -1 19 63.25 9.95 1 2 -1 19 -8.85 7.18 1 2 1 19 -4.22 7.25 1 3 -1 19 9.68 8.60 1 3 1 19 16.47 8.74 1 4 -1 19 37.63 9.99 1 4 1 19 26.39 9.93 1 -12 -2 19 6.26 10.20 2 -11 -2 19 3.34 8.40 2 -10 -2 19 21.03 8.33 2 -9 -2 19 33.94 7.88 2 -9 2 19 32.16 7.99 1 -8 2 19 33.50 7.93 1 -8 -2 19 23.00 7.00 2 -7 -2 19 21.41 6.61 2 -7 2 19 12.23 7.03 1 -6 2 19 -2.95 6.14 1 -6 -2 19 1.82 5.89 2 -5 2 19 -8.63 6.14 1 -5 -2 19 7.50 6.48 2 -4 -2 19 50.86 8.58 2 -4 -2 19 44.92 8.61 1 -4 2 19 41.49 8.10 1 -3 2 19 9.85 6.93 1 -3 -2 19 20.52 7.60 1 -3 -2 19 14.32 6.99 2 -2 -2 19 75.15 9.75 1 -2 -2 19 59.72 9.00 2 -2 2 19 66.43 9.37 1 -1 -2 19 17.84 7.15 1 -1 2 19 7.95 7.13 1 -1 -2 19 11.12 7.30 2 0 -2 19 -0.84 6.73 2 0 -2 19 9.62 7.29 1 0 2 19 -4.71 6.67 1 1 -2 19 26.03 8.10 1 1 -2 19 24.21 8.42 2 1 2 19 20.29 8.08 1 2 2 19 10.14 7.89 1 2 -2 19 18.85 8.38 1 3 2 19 26.64 9.32 1 3 -2 19 25.66 9.57 1 4 2 19 51.30 11.26 1 4 -2 19 62.88 11.02 1 -12 -3 19 22.10 10.86 2 -11 -3 19 4.68 8.73 2 -10 3 19 -8.73 6.65 1 -10 -3 19 10.49 7.91 2 -9 -3 19 -15.41 5.98 2 -9 3 19 -0.60 6.49 1 -8 -3 19 63.12 9.26 2 -8 3 19 86.71 9.87 1 -7 -3 19 -1.53 5.95 2 -7 3 19 -4.26 6.30 1 -6 3 19 56.40 8.95 1 -6 -3 19 49.02 8.12 2 -5 -3 19 75.27 9.60 2 -5 3 19 72.99 9.58 1 -4 -3 19 6.11 6.75 2 -4 3 19 -2.27 5.98 1 -3 -3 19 17.01 7.43 2 -3 3 19 30.80 7.69 1 -2 -3 19 36.29 8.16 2 -2 3 19 30.29 8.13 1 -2 -3 19 36.42 8.64 1 -1 3 19 42.26 8.48 1 -1 -3 19 45.03 8.52 2 -1 -3 19 35.78 8.41 1 0 3 19 83.06 10.48 1 0 -3 19 80.55 10.25 2 0 -3 19 97.48 10.95 1 1 -3 19 -1.64 6.98 1 1 -3 19 -0.80 7.25 2 1 3 19 -3.03 6.66 1 2 -3 19 58.31 10.23 1 2 3 19 42.36 9.15 1 3 3 19 6.39 8.71 1 3 -3 19 7.48 8.11 1 4 3 19 61.12 11.77 1 4 -3 19 49.78 10.62 1 -12 -4 19 -5.81 10.04 2 -12 4 19 8.37 8.64 1 -11 4 19 14.28 8.07 1 -11 -4 19 14.65 9.21 2 -10 4 19 20.77 7.46 1 -10 -4 19 3.76 7.93 2 -9 4 19 5.57 6.96 1 -9 -4 19 -3.04 6.75 2 -8 -4 19 11.06 7.00 2 -8 4 19 13.95 6.90 1 -7 4 19 137.38 11.40 1 -7 -4 19 122.42 11.13 2 -6 4 19 -0.95 6.68 1 -6 -4 19 6.05 6.11 2 -5 4 19 19.87 7.18 1 -5 -4 19 24.40 7.58 2 -4 4 19 22.89 7.45 1 -4 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + KUNA22 started at 08:57:30 on 26-Mar-2003 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 9.462 30.809 9.609 90.00 102.04 90.00 17245 Reflections read from file KUNA22.raw; mean (I/sigma) = 12.17 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 8620 8616 8614 8606 12925 11515 11509 17245 N (int>3sigma) = 0 6480 6427 6493 6472 9700 8658 8717 13014 Mean intensity = 0.0 20.9 21.2 21.7 21.7 21.3 21.0 21.1 21.2 Mean int/sigma = 0.0 12.1 12.1 12.1 12.3 12.1 12.1 12.2 12.2 Lattice type: P chosen Volume: 2739.53 ------------------------------------------------------------------------------- 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: 9.462 9.609 30.809 90.00 90.00 102.04 Niggli form: a.a = 89.52 b.b = 92.34 c.c = 949.21 b.c = 0.00 a.c = 0.00 a.b = -18.96 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.907 deg. ORTHORHOMBIC C-lattice R(sym) = 0.540 [ 8464] Cell: 11.997 14.825 30.809 90.00 90.00 89.09 Volume: 5479.07 Matrix: 1.0000 0.0000 1.0000 -1.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.025 [ 5635] Cell: 9.462 30.809 9.609 90.00 102.04 90.00 Volume: 2739.53 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option C: FOM = 0.907 deg. MONOCLINIC C-lattice R(sym) = 0.582 [ 5423] Cell: 14.825 11.997 30.809 90.00 90.00 90.91 Volume: 5479.07 Matrix: 1.0000 0.0000 -1.0000 1.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 ------------------------------------------------------------------------------ Option D: FOM = 0.907 deg. MONOCLINIC C-lattice R(sym) = 0.567 [ 5514] Cell: 11.997 14.825 30.809 90.00 90.00 89.09 Volume: 5479.07 Matrix:-1.0000 0.0000 -1.0000 1.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 Option B selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 8620 8616 8614 8606 12925 11515 11509 17245 N (int>3sigma) = 0 6480 6427 6493 6472 9700 8658 8717 13014 Mean intensity = 0.0 20.9 21.2 21.7 21.7 21.3 21.0 21.1 21.2 Mean int/sigma = 0.0 12.1 12.1 12.1 12.3 12.1 12.1 12.2 12.2 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.927 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 27 180 183 179 N I>3s 2 86 84 6 0.5 34.5 34.0 0.2 1.3 11.7 11.5 0.7 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)/n # 14 centro 1 19410 0.025 5635 1.3 / 11.5 1.12 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 KUNA22.raw Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 334 335 99.7 3.96 89.5 55.37 0.0119 0.0125 2.10 - 1.65 332 332 100.0 4.05 45.9 45.51 0.0175 0.0153 1.65 - 1.45 324 324 100.0 3.84 27.1 33.79 0.0261 0.0206 1.45 - 1.30 372 372 100.0 3.46 24.5 27.26 0.0304 0.0243 1.30 - 1.20 346 346 100.0 3.19 17.3 22.51 0.0333 0.0318 1.20 - 1.10 518 518 100.0 3.02 15.0 19.22 0.0386 0.0377 1.10 - 1.05 329 329 100.0 2.77 13.5 17.00 0.0407 0.0426 1.05 - 1.00 405 405 100.0 2.70 11.2 14.53 0.0428 0.0501 1.00 - 0.95 469 469 100.0 2.52 11.0 13.69 0.0527 0.0538 0.95 - 0.90 629 629 100.0 2.39 8.0 10.95 0.0582 0.0690 0.90 - 0.85 710 721 98.5 2.20 6.7 9.46 0.0693 0.0803 0.85 - 0.80 921 939 98.1 2.11 5.7 8.57 0.0829 0.0927 0.80 - 0.75 691 1213 57.0 0.92 5.1 7.53 0.1023 0.1138 ------------------------------------------------------------------------------ 0.85 - 0.75 1612 2152 74.9 1.44 5.4 8.13 0.0882 0.1012 Inf - 0.75 6380 6932 92.0 2.49 17.2 18.35 0.0283 0.0347 Merged [A], lowest resolution = 15.40 Angstroms, 297 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 KUNA22.raw ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C24H41N6BOCrCl Formula weight = 527.89 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.280, non-H atomic volume = 20.1 and following cell contents and analysis: C 96.00 54.60 % H 164.00 7.83 % B 4.00 2.05 % N 24.00 15.92 % O 4.00 3.03 % Cl 4.00 6.72 % Cr 4.00 9.85 % F(000) = 1124.0 Mo-K(alpha) radiation Mu (mm-1) = 0.54 ------------------------------------------------------------------------------- File KUNA22.ins set up as follows: TITL KUNA22 in P2(1)/n CELL 0.71073 9.4616 30.8092 9.6092 90.000 102.037 90.000 ZERR 4.00 0.0005 0.0017 0.0005 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H B N O CL CR UNIT 96 164 4 24 4 4 4 TEMP -173 TREF HKLF 4 END 17245 Reflections written to new reflection file KUNA22.hkl ------------------------------------------------------------------------------- c#?+:ްq`vW/&h,ņfW-;+AR3TЁq|9;WqzggM *\ r;A|ӶF3Ϊ)\ٹ;8mO&=8!`}QJ(iKQGމn <ټ8y~J#SmU"^96*::ad8Q:KV{Nד"Җ PjZB?R&Јf|ăޞPÎh]a`J&g>GҐ&Ek/T% \K+NW֦WlϮ;׽*/Q^_Qn/Oᛘ?u9 &;ڞwDfi!]mimߓGlF0'!W`c]nTȬwq*\&Ȃd1Ifpk,.KU!HlT!u)C{5FdPc~;f¾<Yc/,qC=Yñqw Ѽt>x0G@cM|X){)V-Tm&_TDarU ?!fmv(>ȼx(PI2~ zSGΎQ(bjp,0:$khC)N& :L($ AQ[ApICrϸULrGZo?W~Ys-#JYE Q %mȫnbA7GAO0vLo/& >CrQGpeBp[}|ZzsAfR1i ;;` I3R4]`g0}]ʺ@%رmltLji?=m F i(^%sL]3uy݌bLMv9+Wq?9'DE52i^I)*~]6d2%pXqݯTl+5mR}M_U]T;}^ΎDGV ¨:7sAmMjxOiH/;3#&$;תʭ\c 6NUbC(5WahAqnM[R;w|Rq'Ͽ_ZONI뢆b|y4Pg/ =H8y=jk4CGLEsJBs7zzlgڳ"XƣhRt鄰B~)KqZe>hCI@0rI 23A&S!+\x:p|O>QBjUPcЪ&R{Ty)驉a{-"jR))Qqj h9Dz%5jn%O r6*Y-fbҞ`i'%}s.fz#H=++< xI(C14K~[M48Ϋa8 s~j#RM[Y>[H{ p$dDڮ8RNIeWGտ°n`C/yޚfuk-V<\$kDxBLbkոै3tqwJy"Z&qZGy!r(˪փF,]Jk M$qW=^ӄN&ٙ@IЈ|UT9([ZuII|~vQ|#qKI=ӞҖªfmzLI4sE!~ hzEiZ ѳp$cX 'Y]yĞƤ dO.fh׀zO(ޛ/1 Q/ČX{:Io-2#)y|z8\Z|xdZk1&1uB3?gO%2ij;Ss']=P.ٺK<&:M'd[eR|. 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572.13 421.23 571.65 L 421.23 571.65 421.95 571.16 L 421.95 571.16 422.85 570.68 L 422.85 570.68 422.98 570.19 L 422.98 570.19 422.94 569.71 L 422.94 569.71 422.54 569.22 L 422.54 569.22 422.30 568.74 L 422.30 568.74 421.81 568.25 L 421.81 568.25 421.48 567.77 L 421.48 567.77 421.08 567.28 L 421.08 567.28 420.29 566.80 L 420.29 566.80 420.19 566.31 L 420.19 566.31 420.64 565.83 L 420.64 565.83 420.97 565.34 L 420.97 565.34 420.66 564.86 L 420.66 564.86 420.11 564.37 L 420.11 564.37 419.76 563.89 L 419.76 563.89 420.05 563.40 L 420.05 563.40 420.29 562.92 L 420.29 562.92 420.22 562.43 L 420.22 562.43 420.66 561.95 L 420.66 561.95 420.47 561.46 L 420.47 561.46 420.40 560.98 L 420.40 560.98 420.18 560.49 L 420.18 560.49 420.25 560.01 L 420.25 560.01 420.78 559.52 L 420.78 559.52 421.14 559.04 L 421.14 559.04 421.36 558.55 L 421.36 558.55 421.50 558.07 L 421.50 558.07 421.67 557.58 L 421.67 557.58 421.92 557.10 L 421.92 557.10 422.14 556.61 L 422.14 556.61 422.23 556.13 L 422.23 556.13 421.56 555.64 L 421.56 555.64 421.53 555.16 L 421.53 555.16 421.54 554.67 L 421.54 554.67 420.93 554.19 L 420.93 554.19 420.58 553.70 L 420.58 553.70 420.58 553.22 L 420.58 553.22 420.27 552.73 L 420.27 552.73 419.88 552.25 L 419.88 552.25 419.83 551.76 L 419.83 551.76 419.42 551.28 L 419.42 551.28 419.57 550.79 L 419.57 550.79 419.64 550.31 L 419.64 550.31 419.50 549.82 L 419.50 549.82 419.62 549.34 L 419.62 549.34 420.18 548.85 L 420.18 548.85 421.09 548.37 L 421.09 548.37 421.91 547.88 L 421.91 547.88 422.36 547.40 L 422.36 547.40 421.86 546.91 L 421.86 546.91 420.50 546.43 L 420.50 546.43 419.66 545.94 L 419.66 545.94 419.01 545.46 L 419.01 545.46 418.70 544.97 L 418.70 544.97 418.81 544.49 L 418.81 544.49 419.12 544.00 L 419.12 544.00 419.03 543.52 L 419.03 543.52 418.57 543.03 L 418.57 543.03 418.51 542.55 L 418.51 542.55 418.21 542.06 L 418.21 542.06 417.62 541.58 L 417.62 541.58 417.17 541.09 L 417.17 541.09 417.15 540.61 L 417.15 540.61 417.30 540.12 L 417.30 540.12 417.59 539.64 L 417.59 539.64 418.64 539.15 L 418.64 539.15 418.79 538.67 L 418.79 538.67 418.64 538.18 L 418.64 538.18 418.44 537.70 L 418.44 537.70 418.14 537.21 L 418.14 537.21 417.98 536.73 L 417.98 536.73 417.47 536.24 L 417.47 536.24 416.90 535.76 L 416.90 535.76 416.56 535.27 L 416.56 535.27 416.24 534.79 L 416.24 534.79 415.87 534.30 L 415.87 534.30 416.13 533.82 L 416.13 533.82 416.27 533.33 L 416.27 533.33 415.96 532.84 L 415.96 532.84 415.86 532.36 L 415.86 532.36 415.59 531.87 L 415.59 531.87 415.17 531.39 L 415.17 531.39 415.58 530.90 L 415.58 530.90 416.11 530.42 L 416.11 530.42 416.35 529.93 L 416.35 529.93 416.34 529.45 L 416.34 529.45 416.00 528.96 L 416.00 528.96 416.96 528.48 L 416.96 528.48 417.80 527.99 L 417.80 527.99 418.26 527.51 L 418.26 527.51 418.53 527.02 L 418.53 527.02 418.58 526.54 L 418.58 526.54 418.12 526.05 L 418.12 526.05 417.98 525.57 L 417.98 525.57 417.21 525.08 L 417.21 525.08 416.06 524.60 L 416.06 524.60 414.58 524.11 L 414.58 524.11 413.57 523.63 L 413.57 523.63 413.33 523.14 L 413.33 523.14 412.37 522.66 L 412.37 522.66 411.95 522.17 L 411.95 522.17 411.86 521.69 L 411.86 521.69 412.00 521.20 L 412.00 521.20 412.22 520.72 L 412.22 520.72 412.39 520.23 L 412.39 520.23 412.42 519.75 L 412.42 519.75 412.24 519.26 L 412.24 519.26 412.19 518.78 L 412.19 518.78 412.30 518.29 L 412.30 518.29 413.07 517.81 L 413.07 517.81 413.29 517.32 L 413.29 517.32 413.08 516.84 L 413.08 516.84 413.06 516.35 L 413.06 516.35 413.38 515.87 L 413.38 515.87 414.06 515.38 L 414.06 515.38 414.26 514.90 L 414.26 514.90 414.07 514.41 L 414.07 514.41 413.21 513.93 L 413.21 513.93 412.94 513.44 L 412.94 513.44 412.61 512.96 L 412.61 512.96 412.28 512.47 L 412.28 512.47 412.01 511.99 L 412.01 511.99 411.81 511.50 L 411.81 511.50 411.39 511.02 L 411.39 511.02 410.58 510.53 L 410.58 510.53 410.73 510.05 L 410.73 510.05 411.47 509.56 L 411.47 509.56 412.04 509.08 L 412.04 509.08 412.73 508.59 L 412.73 508.59 413.60 508.11 L 413.60 508.11 414.29 507.62 L 414.29 507.62 414.74 507.14 L 414.74 507.14 415.06 506.65 L 415.06 506.65 414.49 506.17 L 414.49 506.17 413.73 505.68 L 413.73 505.68 412.67 505.20 L 412.67 505.20 411.24 504.71 L 411.24 504.71 410.26 504.23 L 410.26 504.23 410.49 503.74 L 410.49 503.74 410.23 503.26 L 410.23 503.26 410.11 502.77 L 410.11 502.77 410.07 502.29 L 410.07 502.29 410.13 501.80 L 410.13 501.80 410.16 501.32 L 410.16 501.32 410.11 500.83 L 410.11 500.83 410.49 500.35 L 410.49 500.35 411.15 499.86 L 411.15 499.86 411.34 499.38 L 411.34 499.38 411.57 498.89 L 411.57 498.89 411.05 498.41 L 411.05 498.41 410.25 497.92 L 410.25 497.92 409.48 497.44 L 409.48 497.44 409.25 496.95 L 409.25 496.95 409.28 496.47 L 409.28 496.47 409.84 495.98 L 409.84 495.98 409.73 495.50 L 409.73 495.50 409.80 495.01 L 409.80 495.01 409.87 494.53 L 409.87 494.53 409.41 494.04 L 409.41 494.04 409.63 493.56 L 409.63 493.56 410.41 493.07 L 410.41 493.07 410.10 492.58 L 410.10 492.58 409.90 492.10 L 409.90 492.10 409.47 491.61 L 409.47 491.61 409.06 491.13 L 409.06 491.13 408.51 490.64 L 408.51 490.64 407.84 490.16 L 407.84 490.16 408.15 489.67 L 408.15 489.67 408.54 489.19 L 408.54 489.19 408.71 488.70 L 408.71 488.70 408.66 488.22 L 408.66 488.22 408.68 487.73 L 408.68 487.73 408.72 487.25 L 408.72 487.25 408.42 486.76 L 408.42 486.76 408.54 486.28 L 408.54 486.28 408.28 485.79 L 408.28 485.79 407.90 485.31 L 407.90 485.31 408.52 484.82 L 408.52 484.82 408.74 484.34 L 408.74 484.34 409.03 483.85 L 409.03 483.85 409.71 483.37 L 409.71 483.37 410.70 482.88 L 410.70 482.88 411.99 482.40 L 411.99 482.40 411.55 481.91 L 411.55 481.91 411.12 481.43 L 411.12 481.43 410.76 480.94 L 410.76 480.94 410.34 480.46 L 410.34 480.46 410.16 479.97 L 410.16 479.97 410.41 479.49 L 410.41 479.49 410.54 479.00 L 410.54 479.00 411.00 478.52 L 411.00 478.52 411.30 478.03 L 411.30 478.03 411.39 477.55 L 411.39 477.55 411.49 477.06 L 411.49 477.06 411.33 476.58 L 411.33 476.58 410.92 476.09 L 410.92 476.09 409.38 475.61 L 409.38 475.61 408.68 475.12 L 408.68 475.12 407.93 474.64 L 407.93 474.64 407.30 474.15 L 407.30 474.15 406.88 473.67 L 406.88 473.67 406.65 473.18 L 406.65 473.18 406.45 472.70 L 406.45 472.70 407.08 472.21 L 407.08 472.21 408.02 471.73 L 408.02 471.73 408.73 471.24 L 408.73 471.24 409.25 470.76 L 409.25 470.76 409.72 470.2.33 628.88 L 217.33 628.88 217.78 628.40 L 217.78 628.40 218.28 627.91 L 218.28 627.91 218.59 627.43 L 218.59 627.43 219.00 626.94 L 219.00 626.94 219.15 626.46 L 219.15 626.46 219.35 625.97 L 219.35 625.97 220.02 625.49 L 220.02 625.49 220.61 625.00 L 220.61 625.00 221.18 624.52 L 221.18 624.52 221.57 624.03 L 221.57 624.03 221.61 623.55 L 221.61 623.55 221.53 623.06 L 221.53 623.06 221.53 622.58 L 221.53 622.58 221.88 622.09 L 221.88 622.09 222.30 621.61 L 222.30 621.61 222.51 621.12 L 222.51 621.12 222.63 620.64 L 222.63 620.64 222.68 620.15 L 222.68 620.15 222.62 619.67 L 222.62 619.67 222.52 619.18 L 222.52 619.18 222.55 618.70 L 222.55 618.70 222.44 618.21 L 222.44 618.21 222.16 617.73 L 222.16 617.73 221.74 617.24 L 221.74 617.24 221.31 616.76 L 221.31 616.76 220.74 616.27 L 220.74 616.27 220.18 615.79 L 220.18 615.79 219.60 615.30 L 219.60 615.30 219.05 614.82 L 219.05 614.82 218.64 614.33 L 218.64 614.33 218.28 613.85 L 218.28 613.85 217.84 613.36 L 217.84 613.36 217.73 612.88 L 217.73 612.88 218.67 612.39 L 218.67 612.39 219.45 611.91 L 219.45 611.91 220.00 611.42 L 220.00 611.42 220.54 610.94 L 220.54 610.94 220.98 610.45 L 220.98 610.45 221.37 609.97 L 221.37 609.97 221.80 609.48 L 221.80 609.48 222.73 609.00 L 222.73 609.00 223.76 608.51 L 223.76 608.51 224.91 608.03 L 224.91 608.03 225.94 607.54 L 225.94 607.54 226.67 607.06 L 226.67 607.06 227.27 606.57 L 227.27 606.57 227.74 606.09 L 227.74 606.09 228.01 605.60 L 228.01 605.60 228.20 605.12 L 228.20 605.12 228.17 604.63 L 228.17 604.63 227.95 604.15 L 227.95 604.15 227.51 603.66 L 227.51 603.66 227.24 603.18 L 227.24 603.18 226.97 602.69 L 226.97 602.69 226.60 602.21 L 226.60 602.21 226.46 601.72 L 226.46 601.72 227.04 601.24 L 227.04 601.24 227.59 600.75 L 227.59 600.75 228.00 600.27 L 228.00 600.27 228.12 599.78 L 228.12 599.78 228.01 599.30 L 228.01 599.30 227.74 598.81 L 227.74 598.81 227.21 598.33 L 227.21 598.33 226.87 597.84 L 226.87 597.84 226.75 597.36 L 226.75 597.36 226.62 596.87 L 226.62 596.87 226.36 596.39 L 226.36 596.39 226.12 595.90 L 226.12 595.90 225.77 595.42 L 225.77 595.42 225.39 594.93 L 225.39 594.93 224.96 594.45 L 224.96 594.45 224.42 593.96 L 224.42 593.96 223.66 593.48 L 223.66 593.48 222.80 592.99 L 222.80 592.99 221.80 592.51 L 221.80 592.51 220.41 592.02 L 220.41 592.02 218.77 591.54 L 218.77 591.54 217.00 591.05 L 217.00 591.05 216.18 590.57 L 216.18 590.57 215.51 590.08 L 215.51 590.08 214.69 589.60 L 214.69 589.60 213.94 589.11 L 213.94 589.11 213.44 588.63 L 213.44 588.63 212.92 588.14 L 212.92 588.14 212.15 587.66 L 212.15 587.66 212.30 587.17 L 212.30 587.17 212.55 586.69 L 212.55 586.69 212.61 586.20 L 212.61 586.20 212.67 585.72 L 212.67 585.72 212.71 585.23 L 212.71 585.23 212.71 584.74 L 212.71 584.74 212.58 584.26 L 212.58 584.26 212.70 583.77 L 212.70 583.77 212.81 583.29 L 212.81 583.29 212.85 582.80 L 212.85 582.80 212.81 582.32 L 212.81 582.32 212.33 581.83 L 212.33 581.83 212.07 581.35 L 212.07 581.35 211.75 580.86 L 211.75 580.86 211.53 580.38 L 211.53 580.38 211.29 579.89 L 211.29 579.89 211.27 579.41 L 211.27 579.41 211.70 578.92 L 211.70 578.92 212.54 578.44 L 212.54 578.44 213.12 577.95 L 213.12 577.95 213.37 577.47 L 213.37 577.47 213.42 576.98 L 213.42 576.98 213.62 576.50 L 213.62 576.50 213.80 576.01 L 213.80 576.01 214.50 575.53 L 214.50 575.53 215.13 575.04 L 215.13 575.04 215.59 574.56 L 215.59 574.56 215.91 574.07 L 215.91 574.07 216.00 573.59 L 216.00 573.59 215.77 573.10 L 215.77 573.10 215.14 572.62 L 215.14 572.62 214.84 572.13 L 214.84 572.13 214.56 571.65 L 214.56 571.65 214.52 571.16 L 214.52 571.16 214.67 570.68 L 214.67 570.68 214.96 570.19 L 214.96 570.19 215.52 569.71 L 215.52 569.71 215.99 569.22 L 215.99 569.22 216.33 568.74 L 216.33 568.74 216.61 568.25 L 216.61 568.25 216.76 567.77 L 216.76 567.77 216.92 567.28 L 216.92 567.28 217.11 566.80 L 217.11 566.80 217.43 566.31 L 217.43 566.31 217.57 565.83 L 217.57 565.83 217.44 565.34 L 217.44 565.34 217.49 564.86 L 217.49 564.86 217.31 564.37 L 217.31 564.37 216.85 563.89 L 216.85 563.89 216.41 563.40 L 216.41 563.40 215.81 562.92 L 215.81 562.92 215.00 562.43 L 215.00 562.43 214.14 561.95 L 214.14 561.95 213.15 561.46 L 213.15 561.46 212.04 560.98 L 212.04 560.98 210.75 560.49 L 210.75 560.49 209.30 560.01 L 209.30 560.01 207.82 559.52 L 207.82 559.52 206.33 559.04 L 206.33 559.04 204.75 558.55 L 204.75 558.55 203.14 558.07 L 203.14 558.07 201.33 557.58 L 201.33 557.58 201.24 557.10 L 201.24 557.10 201.71 556.61 L 201.71 556.61 202.36 556.13 L 202.36 556.13 203.15 555.64 L 203.15 555.64 204.27 555.16 L 204.27 555.16 205.14 554.67 L 205.14 554.67 205.67 554.19 L 205.67 554.19 205.94 553.70 L 205.94 553.70 205.93 553.22 L 205.93 553.22 206.03 552.73 L 206.03 552.73 205.93 552.25 L 205.93 552.25 205.78 551.76 L 205.78 551.76 205.76 551.28 L 205.76 551.28 205.65 550.79 L 205.65 550.79 205.32 550.31 L 205.32 550.31 204.69 549.82 L 204.69 549.82 203.78 549.34 L 203.78 549.34 202.67 548.85 L 202.67 548.85 201.91 548.37 L 201.91 548.37 201.01 547.88 L 201.01 547.88 199.78 547.40 L 199.78 547.40 198.36 546.91 L 198.36 546.91 198.18 546.43 L 198.18 546.43 197.87 545.94 L 197.87 545.94 197.35 545.46 L 197.35 545.46 196.48 544.97 L 196.48 544.97 195.48 544.49 L 195.48 544.49 194.31 544.00 L 194.31 544.00 193.03 543.52 L 193.03 543.52 191.56 543.03 L 191.56 543.03 189.77 542.55 L 189.77 542.55 188.17 542.06 L 188.17 542.06 186.66 541.58 L 186.66 541.58 184.93 541.09 L 184.93 541.09 182.93 540.61 L 182.93 540.61 182.53 540.12 L 182.53 540.12 183.66 539.64 L 183.66 539.64 184.66 539.15 L 184.66 539.15 186.00 538.67 L 186.00 538.67 187.19 538.18 L 187.19 538.18 188.18 537.70 L 188.18 537.70 188.76 537.21 L 188.76 537.21 189.27 536.73 L 189.27 536.73 189.66 536.24 L 189.66 536.24 190.15 535.76 L 190.15 535.76 190.76 535.27 L 190.76 535.27 191.28 534.79 L 191.28 534.79 191.49 534.30 L 191.49 534.30 192.30 533.82 L 192.30 533.82 193.06 533.33 L 193.06 533.33 194.20 532.84 L 194.20 532.84 195.12 532.36 L 195.12 532.36 195.83 531.87 L 195.83 531.87 196.46 531.39 L 196.46 531.39 196.89 530.90 L 196.89 530.90 197.00 530.42 L 197.00 530.42 197.04 529.93 L 197.04 529.93 196.99 529.45 L 196.99 529.45 196.94 528.96 L 196.94 528.96 197.03 528.48 L 197.03 528.48 198.09 527.99 L 198.09 527.99 199.14 527.51 L 199.14 527.51 200.06 527.02 L 200.06 527.02 200.96 526.54 L 200.96 526.54 201.70 526.05 L 201.70 526.05 202.84 525.57 L 202.84 525.57 204.23 525.08 L 204.23 525.08 205.47 524.60 L 205.47 524.60 206.50 524.11 L 206.50 524.11 207.36 523.63 L 207.36 523.63 208.13 523.14 L 208.13 523.14 208.90 522.66 L 208.90 522.66 209.57 522.17 L 209.57 522.17 210.12 521.69 L 210.12 521.69 210.47 521.20 L 210.47 521.20 210.61 520.72 L 210.61 520.72 210.54 520.23 L 210.54 520.23 210.28 519.75 L 210.28 519.75 209.73 519.26 L 209.73 519.26 209.84 518.78 L 209.84 518.78 209.91 518.29 L 209.91 518.29 209.94 517.81 L 209.94 517.81 209.77 517.32 L 209.77 517.32 209.50 516.84 L 209.50 516.84 209.47 516.35 L 209.47 516.35 209.62 515.87 L 209.62 515.87 209.57 515.38 L 209.57 515.38 209.19 514.90 L 209.19 514.90 208.60 514.41 L 208.60 514.41 207.80 513.93 L 207.80 513.93 206.86 513.44 L 206.86 513.44 205.80 512.96 L 205.80 512.96 204.85 512.47 L 204.85 512.47 203.87 511.99 L 203.87 511.99 202.66 511.50 L 202.66 511.50 201.39 511.02 L 201.39 511.02 200.27 510.53 L 200.27 510.53 199.42 510.05 L 199.42 510.05 198.80 509.56 L 198.80 509.56 198.27 509.08 L 198.27 509.08 197.82 508.59 L 197.82 508.59 197.22 508.11 L 197.22 508.11 196.38 507.62 L 196.38 507.62 195.23 507.14 L 195.23 507.14 193.76 506.65 L 193.76 506.65 192.20 506.17 L 192.20 506.17 190.63 505.68 L 190.63 505.68 188.97 505.20 L 188.97 505.20 187.19 504.71 L 187.19 504.71 189.09 504.23 L 189.09 504.23 191.04 503.74 L 191.04 503.74 192.97 503.26 L 192.97 503.26 194.88 502.77 L 194.88 502.77 196.77 502.29 L 196.77 502.29 198.43 501.80 L 198.43 501.80 199.92 501.32 L 199.92 501.32 201.35 500.83 L 201.35 500.83 202.43 500.35 L 202.43 500.35 203.39 499.86 L 203.39 499.86 204.36 499.38 L 204.36 499.38 204.92 498.89 L 204.92 498.89 205.22 498.41 L 205.22 498.41 205.35 497.92 L 205.35 497.92 205.23 497.44 L 205.23 497.44 205.05 496.95 L 205.05 496.95 205.06 496.47 L 205.06 496.47 206.07 495.98 L 206.07 495.98 207.34 495.50 L 207.34 495.50 208.53 495.01 L 208.53 495.01 209.85 494.53 L 209.85 494.53 211.22 494.04 L 211.22 494.04 212.98 493.56 L 212.98 493.56 214.49 493.07 L 214.49 493.07 215.73 492.58 L 215.73 492.58 216.96 492.10 L 216.96 492.10 218.22 491.61 L 218.22 491.61 219.13 491.13 L 219.13 491.13 220.19 490.64 L 220.19 490.64 221.35 490.16 L 221.35 490.16 222.72 489.67 L 222.72 489.67 223.84 489.19 L 223.84 489.19 224.73 488.70 L 224.73 488.70 225.64 488.22 L 225.64 488.22 226.59 487.73 L 226.59 487.73 227.31 487.25 L 227.31 487.25 227.72 486.76 L 227.72 486.76 228.05 486.28 L 228.05 486.28 228.27 485.79 L 228.27 485.79 228.43 485.31 L 228.43 485.31 229.18 484.82 L 229.18 484.82 229.58 484.34 L 229.58 484.34 229.67 483.85 L 229.67 483.85 230.03 483.37 L 230.03 483.37 230.26 482.88 L 230.26 482.88 230.13 482.40 L 230.13 482.40 229.92 481.91 L 229.92 481.91 229.57 481.43 L 229.57 481.43 228.97 480.94 L 228.97 480.94 228.98 480.46 L 228.98 480.46 228.91 479.97 L 228.91 479.97 229.04 479.49 L 229.04 479.49 229.30 479.00 L 229.30 479.00 229.33 478.52 L 229.33 478.52 229.85 478.03 L 229.85 478.03 230.34 477.55 L 230.34 477.55 230.65 477.06 L 230.65 477.06 230.77 476.58 L 230.77 476.58 230.82 476.09 L 230.82 476.09 230.61 475.61 L 230.61 475.61 230.34 475.12 L 230.34 475.12 230.17 474.64 L 230.17 474.64 229.83 474.15 L 229.83 474.15 229.66 473.67 L 229.66 473.67 229.70 473.18 L 229.70 473.18 229.74 472.70 L 229.74 472.70 229.69 472.21 L 229.69 472.21 229.43 471.73 L 229.43 471.73 228.93 471.24 L 228.93 471.24 228.35 470.76 L 228.35 470.76 227.46 470.27 L 227.46 470.27 226.80 469.79 L 226.80 469.79 226.20 469.30 L 226.20 469.30 226.08 468.82 L 226.08 468.82 226.20 468.33 L 226.20 468.33 226.08 467.85 L 226.08 467.85 225.73 467.36 L 225.73 467.36 225.31 466.88 L 225.31 466.88 224.74 466.39 L 224.74 466.39 223.89 465.91 L 223.89 465.91 222.70 465.42 L 222.70 465.42 221.42 464.94 L 221.42 464.94 220.59 464.45 L 220.59 464.45 219.86 463.97 L 219.86 463.97 219.48 463.48 L 219.48 463.48 219.09 463.00 L 219.09 463.00 218.42 462.51 L 218.42 462.51 217.61 462.03 L 217.61 462.03 217.72 461.54 L 217.72 461.54 218.46 461.05 L 218.46 461.05 219.24 460.57 L 219.24 460.57 219.78 460.08 L 219.78 460.08 220.48 459.60 L 220.48 459.60 221.08 459.11 L 221.08 459.11 221.42 458.63 L 221.42 458.63 221.76 458.14 L 221.76 458.14 222.22 457.66 L 222.22 457.66 222.61 457.17 L 222.61 457.17 222.97 456.69 L 222.97 456.69 223.46 456.20 L 223.46 456.20 224.03 455.72 L 224.03 455.72 224.98 455.23 L 224.98 455.23 225.68 454.75 L 225.68 454.75 226.13 454.26 L 226.13 454.26 226.32 453.78 L 226.32 453.78 226.49 453.29 L 226.49 453.29 226.74 452.81 L 226.74 452.81 226.86 452.32 L 226.86 452.32 226.90 451.84 L 226.90 451.84 226.94 451.35 L 226.94 451.35 226.88 450.87 L 226.88 450.87 226.86 450.38 L 226.86 450.38 226.80 449.90 L 226.80 449.90 226.62 449.41 L 226.62 449.41 226.53 448.93 L 226.53 448.93 226.36 448.44 L 226.36 448.44 226.29 447.96 L 226.29 447.96 226.06 447.47 L 226.06 447.47 225.69 446.99 L 225.69 446.99 224.99 446.50 L 224.99 446.50 223.95 446.02 L 223.95 446.02 222.71 445.53 L 222.71 445.53 221.35 445.05 L 221.35 445.05 220.01 444.56 L 220.01 444.56 218.91 444.08 L 218.91 444.08 217.56 443.59 L 217.56 443.59 216.10 443.11 L 216.10 443.11 214.35 442.62 L 214.35 442.62 212.86 442.14 L 212.86 442.14 212.68 441.65 L 212.68 441.65 212.40 441.17 L 212.40 441.17 211.97 440.68 L 211.97 440.68 211.55 440.20 L 211.55 440.20 210.98 439.71 L 210.98 439.71 210.35 439.23 L 210.35 439.23 209.63 438.74 L 209.63 438.74 209.24 438.26 L 209.24 438.26 209.52 437.77 L 209.52 437.77 209.68 437.29 L 209.68 437.29 209.61 436.80 L 209.61 436.80 209.46 436.32 L 209.46 436.32 209.19 435.83 L 209.19 435.83 209.44 435.35 L 209.44 435.35 209.59 434.86 L 209.59 434.86 209.79 434.38 L 209.79 434.38 210.33 433.89 L 210.33 433.89 211.02 433.41 L 211.02 433.41 211.60 432.92 L 211.60 432.92 212.04 432.44 L 212.04 432.44 212.31 431.95 L 212.31 431.95 212.45 431.47 L 212.45 431.47 212.68 430.98 L 212.68 430.98 212.64 430.50 L 212.64 430.50 212.24 430.01 L 212.24 430.01 211.86 429.52 L 211.86 429.52 211.24 429.04 L 211.24 429.04 210.45 428.55 L 210.45 428.55 209.94 428.07 L 209.94 428.07 209.88 427.58 L 209.88 427.58 209.85 427.10 L 209.85 427.10 210.27 426.61 L 210.27 426.61 210.54 426.13 L 210.54 426.13 210.89 425.64 L 210.89 425.64 211.21 425.16 L 211.21 425.16 211.38 424.67 L 211.38 424.67 211.48 424.19 L 211.48 424.19 211.90 423.70 L 211.90 423.70 213.02 423.22 L 213.02 423.22 213.98 422.73 L 213.98 422.73 214.74 422.25 L 214.74 422.25 215.26 421.76 L 215.26 421.76 215.61 421.28 L 215.61 421.28 215.84 420.79 L 215.84 420.79 216.38 420.31 L 216.38 420.31 217.44 419.82 L 217.44 419.82 218.41 419.34 L 218.41 419.34 219.19 418.85 L 219.19 418.85 219.79 418.37 L 219.79 418.37 220.24 417.88 L 220.24 417.88 220.52 417.40 L 220.52 417.40 220.76 416.91 L 220.76 416.91 220.97 416.43 L 220.97 416.43 221.25 415.94 L 221.25 415.94 221.29 415.46 L 221.29 415.46 221.46 414.97 L 221.46 414.97 221.66 414.49 L 221.66 414.49 221.91 414.00 L 221.91 414.00 222.22 413.52 L 222.22 413.52 222.47 413.03 L 222.47 413.03 222.89 412.55 L 222.89 412.55 223.42 412.06 L 223.42 412.06 224.11 411.58 L 224.11 411.58 224.97 411.09 L 224.97 411.09 225.83 410.61 L 225.83 410.61 226.69 410.12 L 226.69 410.12 227.37 409.64 L 227.37 409.64 228.07 409.15 L 228.07 409.15 228.60 408.67 L 228.60 408.67 229.22 408.18 L 229.22 408.18 229.88 407.70 L 229.88 407.70 230.41 407.21 L 230.41 407.21 230.89 406.73 L 230.89 406.73 231.38 406.24 L 231.38 406.24 231.86 405.76 L 231.86 405.76 232.18 405.27 L 232.18 405.27 232.55 404.79 L 232.55 404.79 233.01 404.30 L 233.01 404.30 233.49 403.82 L 233.49 403.82 233.94 403.33 L 233.94 403.33 234.58 402.85 L 234.58 402.85 235.09 402.36 L 235.09 402.36 235.64 401.88 L 235.64 401.88 236.00 401.39 L 236.00 401.39 236.64 400.91 L 236.64 400.91 237.34 400.42 L 237.34 400.42 237.92 399.94 L 237.92 399.94 238.30 399.45 L 238.30 399.45 238.44 398.97 L 238.44 398.97 238.54 398.48 L 238.54 398.48 238.54 397.99 L 238.54 397.99 238.55 397.51 L 238.55 397.51 238.49 397.02 L 238.49 397.02 238.40 396.54 L 238.40 396.54 238.08 396.05 L 238.08 396.05 237.79 395.57 L 237.79 395.57 237.55 395.08 L 237.55 395.08 237.31 394.60 L 237.31 394.60 237.13 394.11 L 237.13 394.11 237.12 393.63 L 217.10 392.65 217.19 392.16 L 217.19 392.16 217.44 391.68 L 217.44 391.68 217.75 391.19 L 217.75 391.19 218.12 390.71 L 218.12 390.71 218.23 390.22 L 218.23 390.22 218.29 389.74 L 218.29 389.74 218.46 389.25 L 218.46 389.25 218.51 388.77 L 218.51 388.77 218.39 388.28 L 218.39 388.28 218.23 387.80 L 218.23 387.80 217.80 387.31 L 217.80 387.31 217.37 386.83 L 217.37 386.83 217.11 386.34 L 217.11 386.34 216.98 385.86 L 216.98 385.86 216.52 385.37 L 216.52 385.37 216.04 384.89 L 216.04 384.89 215.45 384.40 L 215.45 384.40 214.87 383.92 L 214.87 383.92 214.76 383.43 L 214.76 383.43 214.56 382.95 L 214.56 382.95 214.26 382.46 L 214.26 382.46 213.96 381.98 L 213.96 381.98 213.73 381.49 L 213.73 381.49 213.39 381.01 L 213.39 381.01 212.98 380.52 L 212.98 380.52 212.42 380.04 L 212.42 380.04 211@7u%t2z!x'${,c0_6$k$25f s=g Z3 DfOT|0?0!>18% .[`rv[^5ufc=ut|c`muzmq"j_Ndgda>gysflek.vvs @I@!27(;#001$%0?&"0 D A 1 ?< 401%&7.5$& DR 219:86$-&%Hogc! U7h  .V0 ~'2b$(3V TRq3:.y001"1q.3s$ P_}6:(Bq0#0|2.$&0hD AP x*(,H}0 6Mv.26u DBh31r>5&<1Jv.!6OcD  2 !.y90k#2~:.7AoD "c277m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h 5#".!..+"128:,0 \ B6=,9.41711'.0>*0 NB 4=&.!:! 542? 7$=Z B ?1&.8<683&76690 Q T;>8).*4133!6* 5#%V B ; 28-,074#>' 2!#F V$"383#84",0> 01C R 93%.#?' 504'"4 7500 V V=/4(.5+4820-*&2#$S B "-6>(/086">'-3"!C @%#49.6*! #!*-%90$E B)?%8;=#'74:-4!?ZB (1".'!041!976401E R+.*5>91*1(#7$"V B '%1:,.681%#,!9!3N P$"76.7*) $+(..00 C R79!4.0-0 40&<5&(>G @)8*9<=1' $0,30 @ S?*:%. ;064&0+ 7#"U B 3&2?++794'$>%0"3G S4%28.0!( +)()7"9T @56,0?"(0 514>0 +>D S#8&1.03$ !5).3706W J>1&1?&4' $?;69&78i R 4 0?*+;054$)"70%K B"!13.9:% $/*))0"+E A!6+2?6 0 634>2%->B B':#8.:3$ '9&.630'U Y>3-8=. '$181!"1D B8'4(6,3' '%668$%,T F82.83" .'%)9!5O b`hgpujr XSats cymsvre !=Tgbpler 7%D|yck: &'04 &3EZB   -*      -*     -*    -*       -*     -*  -*  -*        -*     -*  -*-*   -*    -*  -*   -*     -*  -*-*    -*  -*  -*        -*    -*   -*  -*  -*    -*     -*     -*    -*  -*  -*  -*    -*   -*    -*  -* -*  -*,9* gWBLE~BSERVQDQCWCA]ULLAESUSFFUCTUR\FSNG\RSUYRKD_  bWGh*;*='H^LfZfCS H[LfYfCS HSLf]fCS HS]f^fCS HS_f^=LCS=';*      =*;*     9* ;*       ?*;*     4*;*   ?*;*    4*;*    9*;*         ?*;*    8*;*      =*;*    >*;*       9*;*   ;*;*   :*;*       =*;*   5*;*  =*;*    <*;*8* ;*      ?*;*     :*;*     :* ;*     >*;*    ;*;*          :*;* 9*;*    ?*;*    9*;* 8*;*     =*;*    5*;*    4*;*       ;*;*   4*>?<lAofE oBE\RVEQANWCALCUXAT\IETRUQ@URE_ACF[RSF^BKCC   pAV\43-8-bKLpOvCAHKLpOCAHZLsOpCBHKLrOuCAHKLrOpCA-9-*    -*      -*      -*     -*       -*         -*    -*  -*      -*     -*     -*   -*     -*    -*      -*      -*        -*   -*   -*      -*     -*      -*         -*       -*      -*       -*      -*        -*     -*        -*      -*     -*     -*    -24 150 120 41 14 1-23 60 96 59 3 5-26 124 121 24 11 2-25 133 116 20 6 9-25 175 163 21 13 5-24 166 92 38 15 1-23 340 302 22 4 5-26 79 27 39 12 2-25 64 93 63 7 9-25 77 74 60 14 5-24 148 146 45 1 2-23 274 262 11 5 5-26 234 225 15 13 2-25 159 122 22 8 9-25 162 157 53 15 5-24 165 164 39 2 2-23 272 283 10 6 5-26 118 165 27 19 2-25 111 93 35 1 10-25 87 66 87 16 5-24 36 51 36 3 2-23 464 460 9 7 5-26 232 238 18 1 3-25 279 277 15 2 10-25 258 255 31 17 5-24 197 141 34 4 2-23 156 150 14 8 5-26 70 39 70 2 3-25 117 103 18 0 0-24 382 340 19 0 6-24 164 166 18 5 2-23 320 363 10 9 5-26 97 133 37 3 3-25 216 221 12 2 0-24 732 707 14 1 6-24 157 163 13 6 2-23 698 668 10 10 5-26 40 59 40 4 3-25 26 54 26 4 0-24 377 332 13 2 6-24 54 39 54 7 2-23 92 67 22 11 5-26 214 216 20 5 3-25 290 280 11 6 0-24 278 290 15 3 6-24 178 180 18 8 2-23 332 337 9 12 5-26 94 109 94 6 3-25 97 127 21 8 0-24 177 191 18 4 6-24 70 71 48 9 2-23 212 215 13 13 5-26 311 274 27 7 3-25 331 339 13 10 0-24 474 466 13 5 6-24 291 267 12 10 2-23 97 147 32 0 6-26 461 461 19 8 3-25 219 202 14 12 0-24 328 328 24 6 6-24 110 101 22 11 2-23 255 250 13 1 6-26 61 100 60 9 3-25 345 351 12 14 0-24 594 542 22 7 6-24 107 112 24 12 2-23 94 89 27 2 6-26 136 137 20 10 3-25 257 235 14 0 1-24 136 126 23 8 6-24 99 120 26 13 2-23 144 91 22 3 6-26 164 153 20 11 3-25 145 106 19 1 1-24 145 139 15 9 6-24 42 40 41 19 2-23 74 11 74 4 6-26 104 134 30 12 3-25 254 243 17 2 1-24 346 339 11 10 6-24 235 231 15 20 2-23 162 126 28 5 6-26 158 124 30 1 4-25 344 327 13 3 1-24 447 457 9 11 6-24 77 100 77 1 3-23 664 653 10 Table 11. Observed and calculated structure factors for kun08 Page 4 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 2 3-23 237 225 13 3 8-23 0 63 1 16 3-22 90 105 33 9 8-22 70 99 69 15 3-21 84 94 84 3 3-23 519 522 8 4 8-23 206 210 15 17 3-22 185 190 18 10 8-22 48 69 48 16 3-21 96 91 29 4 3-23 85 66 23 5 8-23 223 212 15 18 3-22 120 156 27 11 8-22 111 93 40 17 3-21 92 126 34 5 3-23 454 448 14 6 8-23 101 86 66 19 3-22 148 140 23 12 8-22 111 86 40 18 3-21 100 92 31 6 3-23 154 159 12 7 8-23 365 336 12 20 3-22 0 27 1 13 8-22 131 110 31 19 3-21 240 276 25 7 3-23 261 263 9 8 8-23 91 64 35 0 4-22 590 660 11 14 8-22 154 155 43 20 3-21 14 63 13 8 3-23 129 127 15 9 8-23 144 124 30 1 4-22 154 140 12 0 9-22 233 215 30 1 4-21 146 129 13 9 3-23 473 464 9 10 8-23 92 102 58 2 4-22 286 297 8 1 9-22 334 326 19 2 4-21 456 416 7 10 3-23 212 218 12 11 8-23 0 76 1 3 4-22 303 286 11 2 9-22 0 16 1 3 4-21 121 73 13 11 3-23 131 132 28 12 8-23 186 150 23 4 4-22 107 119 16 3 9-22 116 107 37 4 4-21 551 540 8 12 3-23 106 77 24 13 8-23 179 194 36 5 4-22 265 257 10 4 9-22 127 109 32 5 4-21 353 390 8 13 3-23 151 182 36 1 9-23 125 103 34 6 4-22 192 188 10 5 9-22 96 143 29 6 4-21 136 140 14 14 3-23 26 63 25 2 9-23 69 50 68 7 4-22 228 221 11 6 9-22 100 96 29 7 4-21 316 297 9 15 3-23 195 124 32 3 9-23 156 148 28 8 4-22 558 559 10 7 9-22 163 170 21 8 4-21 620 577 11 16 3-23 69 95 68 4 9-23 118 135 31 9 4-22 276 231 12 8 9-22 71 64 70 9 4-21 74 91 30 17 3-23 128 97 32 5 9-23 228 232 17 10 4-22 239 252 13 9 9-22 57 85 57 10 4-21 155 135 15 18 3-23 78 45 55 6 9-23 0 47 1 11 4-22 127 83 19 10 9-22 247 228 19 11 4-21 200 179 14 19 3-23 202 161 20 7 9-23 0 93 1 12 4-22 93 18 38 11 9-22 114 70 113 12 4-21 349 310 27 1 4-23 151 120 11 8 9-23 117 73 35 13 4-22 78 103 78 0 10-22 75 112 75 13 4-21 207 237 19 2 4-23 342 312 7 9 9-23 139 147 27 14 4-22 250 241 34 1 10-22 245 241 20 14 4-21 341 337 22 3 4-23 205 215 9 10 9-23 53 55 53 15 4-22 0 65 1 2 10-22 108 66 36 15 4-21 221 205 28 4 4-23 202 180 9 1 10-23 211 198 21 16 4-22 177 157 33 3 10-22 250 237 26 16 4-21 396 363 22 5 4-23 116 123 14 2 10-23 143 167 27 17 4-22 93 130 92 4 10-22 56 80 55 17 4-21 123 83 51 6 4-23 110 107 14 3 10-23 233 216 20 18 4-22 58 46 57 5 10-22 162 135 22 18 4-21 89 87 88 7 4-23 300 272 9 4 10-23 145 152 23 19 4-22 99 76 98 6 10-22 39 23 38 19 4-21 0 32 1 8 4-23 230 267 13 5 10-23 237 222 17 0 5-22 171 127 29 7 10-22 78 33 78 1 5-21 188 185 13 9 4-23 173 179 15 6 10-23 107 51 52 1 5-22 233 255 10 2 0-21 63 91 62 2 5-21 195 236 13 10 4-23 493 500 13 0 0-22 738 813 21 2 5-22 298 316 10 4 0-21 501 432 13 3 5-21 168 160 13 11 4-23 136 95 23 2 0-22 293 222 13 3 5-22 153 148 15 6 0-21 834 767 15 4 5-21 63 57 39 12 4-23 243 234 26 6 0-22 307 353 14 4 5-22 328 339 10 8 0-21 611 620 13 5 5-21 377 383 11 13 4-23 71 78 70 8 0-22 485 572 13 5 5-22 265 241 12 10 0-21 423 424 12 6 5-21 192 202 13 14 4-23 147 147 39 10 0-22 32 74 32 6 5-22 559 556 11 12 0-21 194 249 27 7 5-21 170 154 14 15 4-23 89 55 89 12 0-22 331 320 20 7 5-22 254 257 12 14 0-21 125 146 38 8 5-21 292 303 12 16 4-23 0 76 1 14 0-22 0 92 1 8 5-22 371 341 11 1 1-21 342 378 9 9 5-21 121 130 18 17 4-23 97 66 96 0 1-22 596 603 13 9 5-22 87 80 27 2 1-21 110 109 17 10 5-21 205 185 14 18 4-23 112 149 60 1 1-22 324 340 9 10 5-22 57 64 57 3 1-21 640 659 9 11 5-21 228 205 21 1 5-23 166 146 11 2 1-22 55 9 55 11 5-22 205 149 27 4 1-21 175 137 12 12 5-21 89 95 46 2 5-23 335 347 11 3 1-22 532 557 9 12 5-22 126 134 45 5 1-21 419 428 7 13 5-21 184 140 21 3 5-23 100 103 18 4 1-22 0 67 1 13 5-22 264 254 38 6 1-21 79 104 20 14 5-21 81 65 80 4 5-23 159 156 13 5 1-22 160 153 13 14 5-22 178 109 23 7 1-21 0 63 1 15 5-21 242 220 20 5 5-23 285 264 12 6 1-22 101 110 20 15 5-22 0 55 1 8 1-21 263 242 11 16 5-21 90 87 52 6 5-23 361 367 10 7 1-22 257 248 10 16 5-22 87 66 64 9 1-21 154 156 11 17 5-21 152 132 31 7 5-23 171 174 15 8 1-22 184 178 12 17 5-22 247 189 20 10 1-21 45 71 44 18 5-21 166 40 34 8 5-23 310 294 12 9 1-22 293 296 10 18 5-22 215 181 32 11 1-21 217 208 11 1 6-21 297 280 14 9 5-23 160 180 16 10 1-22 148 173 17 0 6-22 297 264 22 12 1-21 373 390 11 2 6-21 93 106 24 10 5-23 126 113 21 11 1-22 305 308 11 1 6-22 351 316 10 13 1-21 173 172 15 3 6-21 61 46 60 11 5-23 129 144 25 12 1-22 63 42 62 2 6-22 209 187 13 14 1-21 38 20 37 4 6-21 164 143 15 12 5-23 266 241 18 13 1-22 174 137 20 3 6-22 181 175 24 15 1-21 311 294 22 5 6-21 155 162 15 13 5-23 210 198 21 14 1-22 53 41 53 4 6-22 318 338 11 16 1-21 157 114 33 6 6-21 165 181 15 14 5-23 73 56 73 15 1-22 296 257 24 5 6-22 68 62 36 17 1-21 183 103 34 7 6-21 490 472 12 15 5-23 147 144 44 0 2-22 331 419 14 6 6-22 161 151 15 18 1-21 45 40 44 8 6-21 93 86 26 16 5-23 237 202 30 1 2-22 250 242 21 7 6-22 431 418 11 19 1-21 117 145 55 9 6-21 167 167 16 17 5-23 194 161 32 2 2-22 136 140 15 8 6-22 46 51 46 20 1-21 146 46 38 10 6-21 5 20 4 18 5-23 91 135 90 3 2-22 446 464 9 9 6-22 238 205 14 1 2-21 0 14 1 11 6-21 207 143 20 1 6-23 223 198 13 4 2-22 659 679 8 10 6-22 62 87 62 2 2-21 316 299 7 12 6-21 392 346 15 2 6-23 337 339 11 5 2-22 367 373 8 11 6-22 116 92 42 3 2-21 135 138 10 13 6-21 219 178 20 3 6-23 260 231 14 6 2-22 196 199 14 12 6-22 72 14 71 4 2-21 237 240 10 14 6-21 84 34 84 4 6-23 111 117 20 7 2-22 375 369 8 13 6-22 174 161 24 5 2-21 316 351 7 15 6-21 212 171 22 5 6-23 97 107 24 8 2-22 190 179 10 14 6-22 101 90 45 6 2-21 233 196 8 16 6-21 84 111 83 6 6-23 503 467 11 9 2-22 107 128 20 15 6-22 88 89 88 7 2-21 254 220 8 17 6-21 75 80 75 7 6-23 0 25 1 10 2-22 308 308 10 16 6-22 94 59 49 8 2-21 218 210 8 1 7-21 115 153 27 8 6-23 150 127 17 11 2-22 153 148 21 17 6-22 0 41 1 9 2-21 0 15 1 2 7-21 280 254 16 9 6-23 175 161 16 12 2-22 299 286 11 0 7-22 291 271 23 10 2-21 0 29 1 3 7-21 185 201 19 10 6-23 137 191 20 13 2-22 40 92 40 1 7-22 302 336 16 11 2-21 86 87 23 4 7-21 263 256 17 11 6-23 130 109 40 14 2-22 174 168 30 2 7-22 91 126 39 12 2-21 449 450 9 5 7-21 104 117 22 12 6-23 148 153 51 15 2-22 119 105 45 3 7-22 232 205 13 13 2-21 130 108 23 6 7-21 234 203 13 13 6-23 125 142 33 16 2-22 102 81 69 4 7-22 43 56 43 14 2-21 105 80 52 7 7-21 123 84 20 14 6-23 175 173 24 17 2-22 101 77 86 5 7-22 77 39 77 15 2-21 79 33 78 8 7-21 173 164 27 15 6-23 116 123 37 18 2-22 177 174 36 6 7-22 83 94 31 16 2-21 276 253 26 9 7-21 283 245 19 16 6-23 58 76 57 19 2-22 0 58 1 7 7-22 257 257 16 17 2-21 0 35 1 10 7-21 94 85 44 1 7-23 201 203 18 20 2-22 136 137 26 8 7-22 116 108 25 18 2-21 119 79 25 11 7-21 143 167 28 2 7-23 78 60 32 0 3-22 344 309 14 9 7-22 123 100 21 19 2-21 132 104 24 12 7-21 85 88 68 3 7-23 120 144 20 1 3-22 234 238 8 10 7-22 118 123 34 20 2-21 199 173 21 13 7-21 161 182 26 4 7-23 0 44 1 2 3-22 157 139 10 11 7-22 113 128 38 1 3-21 379 424 7 14 7-21 154 124 28 5 7-23 142 165 18 3 3-22 294 327 7 12 7-22 39 19 38 2 3-21 422 416 8 15 7-21 49 79 49 6 7-23 169 159 16 4 3-22 435 436 7 13 7-22 199 197 23 3 3-21 264 266 8 16 7-21 131 112 33 7 7-23 172 183 16 5 3-22 204 167 9 14 7-22 267 255 20 4 3-21 148 133 11 1 8-21 250 234 17 8 7-23 25 29 24 6 3-22 115 75 13 15 7-22 90 101 52 5 3-21 607 595 7 2 8-21 158 118 29 9 7-23 21 25 21 7 3-22 442 436 7 0 8-22 528 503 21 6 3-21 356 350 7 3 8-21 119 110 56 10 7-23 0 38 1 8 3-22 258 231 8 1 8-22 129 87 28 7 3-21 442 455 7 4 8-21 196 160 23 11 7-23 106 112 49 9 3-22 390 363 8 2 8-22 168 182 23 8 3-21 223 177 10 5 8-21 116 116 21 12 7-23 206 169 22 10 3-22 157 136 17 3 8-22 206 193 29 9 3-21 580 584 8 6 8-21 180 151 23 13 7-23 106 155 54 11 3-22 203 205 15 4 8-22 120 163 21 10 3-21 37 21 37 7 8-21 66 109 66 14 7-23 125 100 33 12 3-22 0 31 1 5 8-22 178 140 16 11 3-21 195 186 13 8 8-21 100 121 40 15 7-23 0 31 1 13 3-22 251 249 17 6 8-22 48 62 47 12 3-21 30 15 30 9 8-21 0 21 1 1 8-23 298 261 34 14 3-22 303 303 24 7 8-22 224 220 15 13 3-21 119 117 44 10 8-21 26 44 26 2 8-23 433 419 30 15 3-22 157 136 38 8 8-22 242 236 15 14 3-21 170 157 29 11 8-21 195 159 23 Table 11. Observed and calculated structure factors for kun08 Page 5 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 12 8-21 154 158 28 11 3-20 0 51 1 0 8-20 366 344 21 20 2-19 149 112 22 8 7-19 267 255 13 13 8-21 105 55 38 12 3-20 191 169 36 1 8-20 360 342 15 21 2-19 130 116 21 9 7-19 269 264 17 14 8-21 176 166 27 13 3-20 145 158 35 2 8-20 110 123 33 1 3-19 187 146 8 10 7-19 215 221 35 1 9-21 177 169 23 14 3-20 193 210 29 3 8-20 252 225 17 2 3-19 118 76 11 11 7-19 205 163 20 2 9-21 246 208 19 15 3-20 376 360 12 4 8-20 219 201 18 3 3-19 167 205 9 12 7-19 326 278 17 3 9-21 0 31 1 16 3-20 251 235 14 5 8-20 189 167 21 4 3-19 125 77 11 13 7-19 243 217 19 4 9-21 109 80 39 17 3-20 296 301 14 6 8-20 200 200 20 5 3-19 264 254 8 14 7-19 78 78 77 5 9-21 195 175 23 18 3-20 289 259 15 7 8-20 66 71 54 6 3-19 98 139 16 15 7-19 0 19 1 6 9-21 184 171 18 19 3-20 188 189 18 8 8-20 139 105 20 7 3-19 309 245 8 16 7-19 88 135 52 7 9-21 70 132 69 20 3-20 123 140 25 9 8-20 78 53 77 8 3-19 386 400 7 17 7-19 126 84 47 8 9-21 145 174 28 0 4-20 418 369 14 10 8-20 0 79 1 9 3-19 298 322 9 1 8-19 611 599 15 9 9-21 127 133 32 1 4-20 57 64 29 11 8-20 302 286 19 10 3-19 236 241 40 2 8-19 263 272 17 10 9-21 96 100 37 2 4-20 230 209 9 12 8-20 89 12 88 11 3-19 60 38 59 3 8-19 199 200 20 11 9-21 0 30 1 3 4-20 54 81 53 13 8-20 113 72 37 12 3-19 104 94 28 4 8-19 191 173 19 1 10-21 223 233 22 4 4-20 125 138 13 14 8-20 271 258 26 13 3-19 126 158 38 5 8-19 482 478 14 2 10-21 143 165 30 5 4-20 181 218 11 15 8-20 0 46 1 14 3-19 0 82 1 6 8-19 78 54 33 3 10-21 143 157 30 6 4-20 296 307 9 0 9-20 508 466 ZAr>Vka |!v~u) :8 KF."G4$ZCM43rm{~=%qb;L5}3d^S"EL~`Mkcc/XVٓ9bQ!M,=9sZ}qϾꃩj XQ\~@Exj'GL.Z6څƽ,Ԛar7}lOC r\O/Oh8QO~p? 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Observed and calculated structure factors for kun08 Page 14 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 18 8 -3 208 163 21 0 2 -2 684 690 12 13 5 -2 177 155 13 12 9 -2 119 139 23 9 2 -1 454 394 8 19 8 -3 97 23 58 1 2 -2 829 708 9 14 5 -2 393 419 10 13 9 -2 124 81 22 10 2 -1 230 131 10 1 9 -3 128 152 18 2 2 -2 1179 1080 13 15 5 -2 183 167 13 14 9 -2 83 105 83 11 2 -1 177 110 16 2 9 -3 391 369 13 3 2 -2 1188 1069 15 16 5 -2 116 132 22 15 9 -2 192 178 38 12 2 -1 458 526 12 3 9 -3 158 143 39 4 2 -2 186 84 6 17 5 -2 222 235 17 16 9 -2 0 43 1 13 2 -1 392 380 11 4 9 -3 78 54 33 5 2 -2 618 610 9 18 5 -2 122 118 24 17 9 -2 198 198 37 14 2 -1 462 449 22 5 9 -3 54 67 54 6 2 -2 784 866 9 19 5 -2 84 62 22 0 10 -2 223 282 23 15 2 -1 220 205 10 6 9 -3 222 238 16 7 2 -2 180 186 6 20 5 -2 119 106 17 1 10 -2 178 194 27 16 2 -1 164 151 14 7 9 -3 201 195 16 8 2 -2 393 342 6 21 5 -2 56 54 55 2 10 -2 203 227 16 17 2 -1 320 342 10 8 9 -3 260 247 16 9 2 -2 168 126 7 22 5 -2 74 65 56 3 10 -2 61 64 61 18 2 -1 105 92 18 9 9 -3 105 149 25 10 2 -2 485 624 9 23 5 -2 145 129 32 4 10 -2 147 135 42 19 2 -1 80 68 20 10 9 -3 215 210 17 11 2 -2 288 245 11 0 6 -2 479 509 11 5 10 -2 288 314 37 20 2 -1 339 334 9 11 9 -3 134 137 22 12 2 -2 251 214 21 1 6 -2 208 208 7 6 10 -2 77 96 41 21 2 -1 0 30 1 12 9 -3 279 252 17 13 2 -2 259 261 13 2 6 -2 196 170 7 7 10 -2 143 144 20 22 2 -1 333 308 15 13 9 -3 60 66 59 14 2 -2 1109 1125 28 3 6 -2 91 69 17 8 10 -2 135 125 20 23 2 -1 0 9 1 14 9 -3 111 141 52 15 2 -2 75 38 36 4 6 -2 191 192 8 9 10 -2 0 66 1 24 2 -1 84 113 84 15 9 -3 34 63 34 16 2 -2 296 304 8 5 6 -2 450 481 8 10 10 -2 218 180 17 1 3 -1 820 828 9 16 9 -3 340 289 25 17 2 -2 282 288 9 6 6 -2 66 96 18 11 10 -2 191 214 18 2 3 -1 706 793 8 1 10 -3 239 246 18 18 2 -2 274 266 10 7 6 -2 379 369 8 12 10 -2 106 144 34 3 3 -1 1154 1183 13 2 10 -3 131 134 21 19 2 -2 178 208 12 8 6 -2 241 211 9 13 10 -2 376 360 17 4 3 -1 234 159 6 3 10 -3 104 134 48 20 2 -2 147 143 13 9 6 -2 538 553 10 14 10 -2 163 182 29 5 3 -1 1338 1358 18 4 10 -3 122 118 31 21 2 -2 73 53 31 10 6 -2 353 343 17 15 10 -2 97 82 97 6 3 -1 552 578 9 5 10 -3 447 434 14 22 2 -2 265 273 12 11 6 -2 416 415 10 0 11 -2 256 278 23 7 3 -1 807 840 11 6 10 -3 204 215 16 23 2 -2 28 25 28 12 6 -2 269 293 11 1 11 -2 0 57 1 8 3 -1 337 379 6 7 10 -3 165 158 18 24 2 -2 0 66 1 13 6 -2 168 165 13 2 11 -2 0 85 1 9 3 -1 774 803 10 8 10 -3 23 141 23 0 3 -2 1935 1493 30 14 6 -2 440 425 10 3 11 -2 119 131 25 10 3 -1 230 227 9 9 10 -3 100 149 100 1 3 -2 248 294 5 15 6 -2 115 120 21 4 11 -2 202 190 17 11 3 -1 331 360 9 10 10 -3 125 120 24 2 3 -2 388 314 6 16 6 -2 121 113 20 5 11 -2 40 39 40 12 3 -1 278 286 9 11 10 -3 79 50 40 3 3 -2 662 744 8 17 6 -2 220 207 17 6 11 -2 74 103 74 13 3 -1 416 424 9 12 10 -3 260 253 18 4 3 -2 279 333 6 18 6 -2 124 129 25 7 11 -2 155 178 21 14 3 -1 172 209 17 13 10 -3 173 170 26 5 3 -2 1041 1110 14 19 6 -2 231 199 19 8 11 -2 205 174 18 15 3 -1 358 332 13 14 10 -3 119 87 43 6 3 -2 146 115 9 20 6 -2 128 108 30 9 11 -2 111 120 33 16 3 -1 273 284 9 1 11 -3 218 203 17 7 3 -2 1244 1266 17 21 6 -2 99 51 40 10 11 -2 102 133 101 17 3 -1 319 298 8 2 11 -3 71 68 40 8 3 -2 441 356 6 0 7 -2 677 671 13 11 11 -2 148 112 32 18 3 -1 72 86 23 3 11 -3 100 120 27 9 3 -2 536 568 7 1 7 -2 351 362 9 12 11 -2 19 99 19 19 3 -1 312 328 10 4 11 -3 180 175 18 10 3 -2 263 227 9 2 7 -2 260 232 7 0 12 -2 156 70 34 20 3 -1 126 99 14 5 11 -3 264 258 17 11 3 -2 190 142 11 3 7 -2 293 254 7 1 12 -2 117 80 30 21 3 -1 221 208 12 6 11 -3 316 282 15 12 3 -2 212 225 11 4 7 -2 694 745 9 2 12 -2 79 86 78 22 3 -1 34 52 33 7 11 -3 51 103 51 13 3 -2 244 213 14 5 7 -2 302 283 23 3 12 -2 214 216 23 23 3 -1 159 185 19 8 11 -3 191 213 20 14 3 -2 354 356 21 6 7 -2 0 54 1 4 12 -2 133 74 30 24 3 -1 105 101 93 9 11 -3 0 67 1 15 3 -2 296 281 14 7 7 -2 319 322 10 5 12 -2 169 134 27 1 4 -1 618 478 8 10 11 -3 111 110 41 16 3 -2 274 261 14 8 7 -2 101 99 19 6 12 -2 104 94 47 2 4 -1 505 572 10 11 11 -3 148 131 33 17 3 -2 254 259 12 9 7 -2 156 153 14 7 12 -2 87 75 80 3 4 -1 675 646 8 12 11 -3 216 158 36 18 3 -2 134 120 13 10 7 -2 187 170 13 8 12 -2 215 217 24 4 4 -1 711 696 9 1 12 -3 76 76 76 19 3 -2 109 106 18 11 7 -2 350 357 22 2 0 -1 3365 3205 50 5 4 -1 491 457 8 2 12 -3 34 62 33 20 3 -2 144 133 13 12 7 -2 452 437 13 4 0 -1 288 351 11 6 4 -1 429 509 8 3 12 -3 87 108 58 21 3 -2 141 130 14 13 7 -2 338 337 19 6 0 -1 188 313 13 7 4 -1 415 422 8 4 12 -3 151 133 28 22 3 -2 174 163 13 14 7 -2 182 183 17 8 0 -1 434 558 7 8 4 -1 616 690 10 5 12 -3 164 172 26 23 3 -2 126 99 20 15 7 -2 137 166 27 10 0 -1 765 752 11 9 4 -1 258 249 9 6 12 -3 173 162 28 24 3 -2 88 20 61 16 7 -2 152 135 22 12 0 -1 1158 1191 18 10 4 -1 243 258 10 7 12 -3 220 221 23 0 4 -2 411 452 9 17 7 -2 64 8 64 14 0 -1 392 391 9 11 4 -1 90 82 26 2 0 -2 3324 2829 50 1 4 -2 529 492 8 18 7 -2 87 75 42 16 0 -1 683 749 18 12 4 -1 583 612 10 4 0 -2 2313 2105 35 2 4 -2 546 503 7 19 7 -2 0 39 1 18 0 -1 281 279 22 13 4 -1 179 157 14 6 0 -2 72 158 28 3 4 -2 873 769 10 20 7 -2 118 160 45 20 0 -1 271 276 24 14 4 -1 133 117 15 8 0 -2 93 85 22 4 4 -2 407 331 6 21 7 -2 0 35 1 22 0 -1 70 73 70 15 4 -1 139 156 31 10 0 -2 1583 1656 20 5 4 -2 211 254 8 0 8 -2 586 629 19 24 0 -1 0 82 1 16 4 -1 541 573 14 12 0 -2 158 158 25 6 4 -2 840 785 12 1 8 -2 356 344 12 1 1 -1 1740 1769 28 17 4 -1 0 53 1 14 0 -2 641 662 10 7 4 -2 206 164 9 2 8 -2 308 271 12 2 1 -1 1316 1157 16 18 4 -1 142 157 13 16 0 -2 276 264 17 8 4 -2 430 452 10 3 8 -2 80 49 79 4 1 -1 81 84 7 19 4 -1 113 113 16 18 0 -2 409 389 12 9 4 -2 557 559 10 4 8 -2 395 407 13 5 1 -1 122 189 6 20 4 -1 203 171 12 20 0 -2 132 126 31 10 4 -2 718 723 11 5 8 -2 135 147 16 6 1 -1 267 212 5 21 4 -1 97 78 20 22 0 -2 263 211 25 11 4 -2 204 205 11 6 8 -2 80 93 48 7 1 -1 898 998 10 22 4 -1 55 84 54 24 0 -2 0 38 1 12 4 -2 49 26 48 7 8 -2 320 341 12 8 1 -1 262 218 6 23 4 -1 0 7 1 1 1 -2 1752 1809 18 13 4 -2 403 378 19 8 8 -2 332 336 10 9 1 -1 404 441 8 1 5 -1 479 400 7 2 1 -2 1097 1001 14 14 4 -2 167 195 17 9 8 -2 218 187 12 10 1 -1 88 85 15 2 5 -1 467 438 7 3 1 -2 219 280 4 15 4 -2 271 302 15 10 8 -2 509 543 11 11 1 -1 537 612 11 3 5 -1 398 418 7 4 1 -2 995 863 9 16 4 -2 232 215 16 11 8 -2 83 110 47 12 1 -1 91 86 12 4 5 -1 609 595 8 5 1 -2 391 326 5 17 4 -2 307 326 21 12 8 -2 39 63 38 13 1 -1 228 258 8 5 5 -1 992 981 12 6 1 -2 1650 1434 18 18 4 -2 592 616 10 13 8 -2 161 138 15 14 1 -1 0 26 1 6 5 -1 619 602 8 7 1 -2 1199 1200 13 19 4 -2 80 82 26 14 8 -2 261 225 13 15 1 -1 280 313 8 7 5 -1 506 490 9 8 1 -2 793 716 11 20 4 -2 175 186 12 15 8 -2 181 197 15 16 1 -1 458 483 9 8 5 -1 335 345 8 9 1 -2 501 580 10 21 4 -2 142 121 14 16 8 -2 60 25 59 17 1 -1 108 120 14 9 5 -1 438 447 9 10 1 -2 432 365 8 22 4 -2 161 149 15 17 8 -2 174 158 23 18 1 -1 263 295 10 10 5 -1 269 259 9 11 1 -2 291 317 9 23 4 -2 125 92 25 18 8 -2 158 164 26 19 1 -1 328 340 11 11 5 -1 99 91 18 12 1 -2 295 258 14 0 5 -2 569 758 10 19 8 -2 167 107 36 20 1 -1 81 70 20 12 5 -1 121 121 18 13 1 -2 278 253 7 1 5 -2 336 401 6 0 9 -2 385 414 18 21 1 -1 184 173 14 13 5 -1 295 280 14 14 1 -2 481 463 7 2 5 -2 158 166 7 1 9 -2 134 122 18 22 1 -1 0 17 1 14 5 -1 87 88 21 15 1 -2 554 557 8 3 5 -2 1142 1118 13 2 9 -2 214 208 15 23 1 -1 0 39 1 15 5 -1 415 408 10 16 1 -2 88 86 15 4 5 -2 1348 1391 15 3 9 -2 451 484 26 24 1 -1 18 40 18 16 5 -1 764 782 13 17 1 -2 124 110 13 5 5 -2 707 731 9 4 9 -2 290 307 12 1 2 -1 1033 994 12 17 5 -1 173 163 18 18 1 -2 0 42 1 6 5 -2 115 120 10 5 9 -2 180 169 17 2 2 -1 568 590 8 18 5 -1 155 146 19 19 1 -2 215 214 11 7 5 -2 631 608 10 6 9 -2 0 77 1 3 2 -1 1269 1111 17 19 5 -1 156 157 13 20 1 -2 69 55 24 8 5 -2 81 97 26 7 9 -2 284 283 15 4 2 -1 153 164 7 20 5 -1 47 8 47 21 1 -2 129 159 15 9 5 -2 334 347 9 8 9 -2 425 419 16 5 2 -1 680 641 10 21 5 -1 79 105 29 22 1 -2 135 118 23 10 5 -2 185 165 11 9 9 -2 92 38 30 6 2 -1 265 397 7 22 5 -1 120 137 22 23 1 -2 0 60 1 11 5 -2 518 521 10 10 9 -2 0 49 1 7 2 -1 476 482 6 23 5 -1 273 264 21 24 1 -2 38 23 37 12 5 -2 327 297 10 11 9 -2 230 213 17 8 2 -1 453 519 6 1 6 -1 209 212 8 Table 11. Observed and calculated structure factors for kun08 Page 15 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 2 6 -1 769 802 9 11 10 -1 214 182 31 1 3 0 1345 1287 15 16 6 0 201 194 14 5 11 0 187 178 18 3 6 -1 469 507 7 12 10 -1  <*>*  =* >* 4* >*   :*>*     ?*>* 8*>*     ?* >*  ;*>*  ;*>*   4*>*  ;*>*   5*>*    4* >*  ;*::>fAofEoWC\RVPUANDCALCU[AEWDETRGP@URWQACG]RSFO@KANpAQU??-*-bKLpOqCGHK]pOpC KHKLqOtCJHKLqO~CEHZL~OtCC-;-* -*   -*    -*     -*  -*   -*    -*       -*    -*      -*      -*      -*     -*     -*   -*     -*  -*  -*   -*  -*   -*   -*   -*    -*   -*   -*     -*      -*       -*       -*       -*  -*   -*    -*      -*   -*     -*  -*        -*    -* -*   -*      -*       -*   -*      -*     -*    -*    -*      -*  -*=>*tUBLE~BSERGRDRNDCAXTELAAUTSEAUCTUCQFVCTZRSU[RZ@_aXGh*=*?*HRLf[fC SH[Lf\fCSHR]f^fCSH^]f\fCSHZ^fO=LCS?*9*       ;* 9*   ;*9*   4*9*  =*9*  9*9*    >*9*    4* 9*    :*9*   ;*8*  4*8*   =*8*    ;* 8*   5*8*   :*8*        9*8*   4*8*   8*8*    =*8*    5*8*    =* 8*   ;*8*   >*8*       ;* 8*      5*8*   ?* 8*  ;*8* 5*8*   ;* 8*   ?*8*     ;*8*     ;*8*     =* 8*  9*8*  ?*<:?fAofEoT@SRVSWANDCALCUYAT\DKTRDTDURT^ACE^RSF]AKGNpA_S:2-;-bKL~OuCEHKL~OvCAHYLOrCCHYLO uCGHKLvOCK-*-*   -*  -*    -*    -*    -*       -*   -*      -*       -*     -*   -*        -*     -*     -*   -*    -*     -*     -*   -*     -* 7 9 10 8 333 281 18 21 3 9 137 93 36 20 7 9 0 79 1 24 1 10 0 56 1 4 6 8 632 620 9 10 10 8 145 139 41 22 3 9 104 96 58 1 8 9 125 122 14 0 2 10 825 859 11 5 6 8 403 422 8 11 10 8 0 39 1 1 4 9 389 425 6 2 8 9 138 152 12 1 2 10 443 501 8 6 6 8 492 476 8 12 10 8 118 86 29 2 4 9 693 672 9 3 8 9 349 318 8 2 2 10 843 769 9 7 6 8 344 320 8 13 10 8 147 89 26 3 4 9 171 170 13 4 8 9 246 202 9 3 2 10 904 796 9 8 6 8 215 255 12 14 10 8 88 145 57 4 4 9 211 231 8 5 8 9 400 399 8 4 2 10 444 456 5 9 6 8 301 289 10 15 10 8 42 53 41 5 4 9 98 75 9 6 8 9 251 223 10 5 2 10 377 349 7 10 6 8 319 285 10 2 0 9 261 145 11 6 4 9 236 221 8 7 8 9 150 159 12 6 2 10 311 306 6 11 6 8 209 197 12 4 0 9 239 280 8 7 4 9 178 198 11 8 8 9 204 206 10 7 2 10 159 118 9 12 6 8 66 90 30 6 0 9 184 158 10 8 4 9 574 619 8 9 8 9 50 81 49 8 2 10 321 245 6 13 6 8 314 310 12 8 0 9 917 953 16 9 4 9 173 172 13 10 8 9 138 157 13 9 2 10 244 261 6 14 6 8 365 338 10 10 0 9 650 536 13 10 4 9 179 164 10 11 8 9 188 146 12 10 2 10 603 617 8 15 6 8 108 123 20 12 0 9 988 978 18 11 4 9 469 431 10 12 8 9 196 182 12 11 2 10 216 195 8 16 6 8 80 114 52 14 0 9 167 129 15 12 4 9 324 358 10 13 8 9 206 179 13 12 2 10 166 147 13 17 6 8 170 151 15 16 0 9 742 796 38 13 4 9 69 77 23 14 8 9 66 68 65 13 2 10 254 244 9 18 6 8 183 166 20 18 0 9 397 402 20 14 4 9 213 201 12 15 8 9 429 413 12 14 2 10 133 125 12 19 6 8 83 34 28 20 0 9 663 626 23 15 4 9 138 132 15 16 8 9 110 96 32 15 2 10 140 116 13 20 6 8 121 122 21 22 0 9 127 133 40 16 4 9 402 371 17 17 8 9 178 149 22 16 2 10 96 94 16 21 6 8 0 50 1 24 0 9 364 384 28 17 4 9 60 38 39 18 8 9 73 94 72 17 2 10 362 391 9 0 7 8 329 309 26 1 1 9 810 930 9 18 4 9 174 202 16 1 9 9 258 244 10 18 2 10 207 180 15 1 7 8 381 341 8 2 1 9 227 277 8 19 4 9 103 86 20 2 9 9 266 242 10 19 2 10 160 183 16 2 7 8 93 50 15 3 1 9 483 731 6 20 4 9 262 259 14 3 9 9 24 30 23 20 2 10 144 148 30 3 7 8 328 329 8 4 1 9 35 45 19 21 4 9 17 14 17 4 9 9 213 208 10 21 2 10 96 106 74 4 7 8 120 112 13 5 1 9 672 747 7 22 4 9 85 99 35 5 9 9 201 195 14 22 2 10 83 57 44 5 7 8 271 263 10 6 1 9 680 657 8 23 4 9 52 24 51 6 9 9 311 300 16 23 2 10 0 46 1 6 7 8 144 137 11 7 1 9 742 830 8 1 5 9 572 578 8 7 9 9 0 29 1 24 2 10 0 63 1 7 7 8 292 285 8 8 1 9 626 592 7 2 5 9 1327 1299 15 8 9 9 134 120 14 0 3 10 574 330 13 8 7 8 127 140 20 9 1 9 859 860 9 3 5 9 591 625 8 9 9 9 423 434 9 1 3 10 762 866 8 9 7 8 223 251 10 10 1 9 554 509 7 4 5 9 358 347 7 10 9 9 374 355 11 2 3 10 345 302 5 10 7 8 466 481 9 11 1 9 201 219 8 5 5 9 485 495 8 11 9 9 111 83 21 3 3 10 702 681 7 11 7 8 446 455 15 12 1 9 199 206 8 6 5 9 170 189 12 12 9 9 153 105 21 4 3 10 180 209 5 Table 11. Observed and calculated structure factors for kun08 Page 21 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 5 3 10 330 397 5 0 7 10 94 91 22 3 1 11 815 790 10 21 4 11 176 146 17 6 9 11 0 49 1 6 3 10 102 126 12 1 7 10 132 138 11 4 1 11 979 882 12 22 4 11 95 85 40 7 9 11 74 116 53 7 3 10 549 527 8 2 7 10 136 126 11 5 1 11 725 654 9 1 5 11 516 466 7 8 9 11 470 457 14 8 3 10 628 577 9 3 7 10 187 160 10 6 1 11 73 80 12 2 5 11 565 521 8 9 9 11 444 460 14 9 3 10 321 329 7 4 7 10 628 646 9 7 1 11 639 690 9 3 5 11 300 325 7 10 9 11 71 116 70 10 3 10 111 160 35 5 7 10 490 488 9 8 1 11 430 412 7 4 5 11 301 251 7 11 9 11 87 79 36 11 3 10 376 386 13 6 7 10 339 309 10 9 1 11 667 636 9 5 5 11 184 151 9 12 9 11 274 255 19 12 3 10 331 310 9 7 7 10 390 410 8 10 1 11 159 129 9 6 5 11 187 181 23 13 9 11 138 96 25 13 3 10 88 106 17 8 7 10 198 190 10 11 1 11 640 664 9 7 5 11 360 348 9 14 9 11 151 109 23 14 3 10 206 209 12 9 7 10 270 268 11 12 1 11 183 143 10 8 5 11 57 96 35 15 9 11 131 118 42 15 3 10 259 279 10 10 7 10 166 176 11 13 1 11 443 451 8 9 5 11 250 255 11 16 9 11 333 311 28 16 3 10 82 94 18 11 7 10 499 494 11 14 1 11 255 290 10 10 5 11 289 304 10 1 10 11 403 404 14 17 3 10 248 247 11 12 7 10 141 136 15 15 1 11 458 465 9 11 5 11 359 361 10 2 10 11 247 229 17 18 3 10 71 66 38 13 7 10 263 239 13 16 1 11 427 414 9 12 5 11 316 326 10 3 10 11 312 252 38 19 3 10 96 107 23 14 7 10 152 148 15 17 1 11 287 297 11 13 5 11 161 176 14 4 10 11 210 207 18 20 3 10 68 41 36 15 7 10 95 71 25 18 1 11 161 194 15 14 5 11 293 286 11 5 10 11 326 298 17 21 3 10 140 150 51 16 7 10 94 56 26 19 1 11 392 368 15 15 5 11 440 431 11 6 10 11 267 309 17 22 3 10 59 78 58 17 7 10 235 198 20 20 1 11 63 72 42 16 5 11 222 190 13 7 10 11 169 172 31 0 4 10 1511 1455 24 18 7 10 0 77 1 21 1 11 94 112 31 17 5 11 318 283 12 8 10 11 232 205 27 1 4 10 104 98 9 19 7 10 48 105 47 22 1 11 124 139 33 18 5 11 91 61 25 9 10 11 269 304 27 2 4 10 880 751 10 20 7 10 50 53 50 23 1 11 304 253 23 19 5 11 388 370 12 10 10 11 77 42 77 3 4 10 241 221 6 0 8 10 117 107 19 24 1 11 15 32 15 20 5 11 156 96 38 11 10 11 291 223 26 4 4 10 585 588 7 1 8 10 320 315 8 1 2 11 594 564 7 21 5 11 49 64 49 12 10 11 146 56 36 5 4 10 170 164 7 2 8 10 285 269 8 2 2 11 483 816 6 1 6 11 687 690 17 13 10 11 78 87 78 6 4 10 766 737 9 3 8 10 163 165 21 3 2 11 655 540 7 2 6 11 130 112 11 14 10 11 131 168 44 7 4 10 50 35 24 4 8 10 146 166 11 4 2 11 279 238 6 3 6 11 684 662 9 5 11 11 212 146 29 8 4 10 474 477 12 5 8 10 166 179 11 5 2 11 212 200 5 4 6 11 205 201 15 6 11 11 144 146 38 9 4 10 221 234 19 6 8 10 141 130 12 6 2 11 1272 1326 13 5 6 11 472 491 8 7 11 11 183 132 32 10 4 10 350 353 13 7 8 10 217 189 10 7 2 11 128 101 7 6 6 11 460 458 8 8 11 11 192 181 33 11 4 10 166 157 12 8 8 10 90 104 19 8 2 11 652 598 8 7 6 11 198 185 10 9 11 11 78 106 78 12 4 10 279 270 10 9 8 10 228 199 11 9 2 11 268 305 6 8 6 11 321 249 10 10 11 11 105 46 57 13 4 10 230 238 12 10 8 10 360 370 9 10 2 11 265 185 8 9 6 11 360 349 10 11 11 11 141 149 42 14 4 10 725 750 12 11 8 10 0 80 1 11 2 11 195 203 8 10 6 11 538 524 10 0 0 12 1107 1183 26 15 4 10 117 86 15 12 8 10 58 33 57 12 2 11 287 269 11 11 6 11 172 178 12 2 0 12 685 630 12 16 4 10 146 166 14 13 8 10 317 276 12 13 2 11 256 241 9 12 6 11 287 305 11 4 0 12 188 184 12 17 4 10 159 156 15 14 8 10 77 108 34 14 2 11 288 300 11 13 6 11 120 102 17 6 0 12 661 641 13 18 4 10 229 245 18 15 8 10 165 197 25 15 2 11 184 180 10 14 6 11 123 122 36 8 0 12 549 467 12 19 4 10 0 39 1 16 8 10 150 131 24 16 2 11 244 229 10 15 6 11 163 155 15 10 0 12 356 307 11 20 4 10 75 56 31 17 8 10 168 164 23 17 2 11 193 216 14 16 6 11 222 227 14 12 0 12 413 377 20 21 4 10 131 90 19 18 8 10 0 35 1 18 2 11 0 27 1 17 6 11 70 37 38 14 0 12 461 473 13 22 4 10 229 215 16 0 9 10 101 125 39 19 2 11 167 146 16 18 6 11 115 117 29 16 0 12 246 262 15 23 4 10 35 37 35 1 9 10 82 98 23 20 2 11 109 109 33 19 6 11 126 146 82 18 0 12 253 212 20 0 5 10 1181 1157 20 2 9 10 240 242 12 21 2 11 159 130 17 20 6 11 68 80 68 20 0 12 132 135 37 1 5 10 239 265 7 3 9 10 241 246 14 22 2 11 194 191 21 21 6 11 183 137 34 22 0 12 266 235 26 2 5 10 308 309 9 4 9 10 178 141 15 23 2 11 105 90 45 1 7 11 275 271 8 0 1 12 525 464 22 3 5 10 552 561 8 5 9 10 338 316 10 1 3 11 796 736 8 2 7 11 115 129 13 1 1 12 460 522 6 4 5 10 641 655 9 6 9 10 299 287 11 2 3 11 381 299 5 3 7 11 73 88 21 2 1 12 670 562 8 5 5 10 658 638 9 7 9 10 237 221 13 3 3 11 350 301 7 4 7 11 142 137 12 3 1 12 1146 1097 13 6 5 10 234 217 10 8 9 10 380 350 11 4 3 11 397 378 5 5 7 11 666 654 12 4 1 12 49 55 20 7 5 10 521 519 17 9 9 10 136 158 23 5 3 11 326 385 5 6 7 11 224 230 10 5 1 12 579 661 8 8 5 10 368 342 9 10 9 10 187 169 14 6 3 11 253 287 13 7 7 11 290 289 9 6 1 12 861 742 11 9 5 10 308 292 10 11 9 10 108 64 22 7 3 11 407 351 7 8 7 11 270 240 9 7 1 12 474 463 9 10 5 10 67 47 28 12 9 10 99 101 31 8 3 11 349 302 7 9 7 11 230 215 10 8 1 12 196 164 9 11 5 10 186 163 12 13 9 10 148 162 19 9 3 11 414 407 8 10 7 11 165 192 18 9 1 12 558 610 11 12 5 10 254 212 17 14 9 10 306 289 26 10 3 11 110 129 12 11 7 11 227 227 12 10 1 12 227 173 11 13 5 10 210 225 12 15 9 10 193 196 23 11 3 11 123 147 12 12 7 11 457 446 14 11 1 12 590 601 11 14 5 10 175 191 13 16 9 10 0 45 1 12 3 11 63 59 24 13 7 11 303 309 16 12 1 12 228 217 9 15 5 10 200 182 13 0 10 10 239 177 24 13 3 11 106 72 14 14 7 11 126 101 23 13 1 12 606 630 9 16 5 10 120 104 18 1 10 10 296 257 15 14 3 11 269 254 12 15 7 11 186 133 20 14 1 12 743 757 11 17 5 10 237 240 21 2 10 10 173 148 19 15 3 11 348 346 8 16 7 11 212 179 20 15 1 12 195 219 11 18 5 10 226 213 14 3 10 10 260 219 23 16 3 11 73 53 21 17 7 11 58 19 57 16 1 12 228 219 11 19 5 10 180 175 15 4 10 10 262 243 21 17 3 11 143 159 18 18 7 11 101 108 32 17 1 12 241 237 13 20 5 10 54 88 54 5 10 10 235 234 26 18 3 11 100 101 20 19 7 11 12 58 12 18 1 12 169 191 15 21 5 10 103 120 37 6 10 10 146 147 34 19 3 11 333 325 13 20 7 11 301 207 27 19 1 12 174 196 14 22 5 10 183 141 41 7 10 10 273 263 25 20 3 11 99 106 21 1 8 11 124 133 22 20 1 12 69 61 68 0 6 10 543 506 13 8 10 10 359 336 22 21 3 11 149 101 23 2 8 11 615 610 14 21 1 12 316 309 23 1 6 10 184 193 9 9 10 10 225 220 28 22 3 11 61 84 61 3 8 11 234 243 12 22 1 12 14 5 13 2 6 10 626 591 9 10 10 10 80 70 79 1 4 11 236 271 6 4 8 11 227 206 11 23 1 12 164 169 27 3 6 10 487 469 15 11 10 10 234 185 28 2 4 11 1642 1643 18 5 8 11 195 191 12 0 2 12 816 862 16 4 6 10 334 290 8 12 10 10 0 66 1 3 4 11 262 254 7 6 8 11 64 78 32 1 2 12 775 726 9 5 6 10 349 377 8 13 10 10 56 53 55 4 4 11 262 225 8 7 8 11 284 253 11 2 2 12 290 293 5 6 6 10 226 205 9 14 10 10 92 75 77 5 4 11 227 215 9 8 8 11 193 181 19 3 2 12 399 310 5 7 6 10 390 374 10 9 11 10 162 121 35 6 4 11 266 324 9 9 8 11 58 55 46 4 2 12 900 863 9 8 6 10 393 337 11 10 11 10 178 189 35 7 4 11 285 329 10 10 8 11 374 363 11 5 2 12 111 130 7 9 6 10 491 498 24 11 11 10 169 106 35 8 4 11 170 161 11 11 8 11 180 176 14 6 2 12 435 322 6 10 6 10 373 389 10 2 0 11 1883 1877 30 9 4 11 162 147 13 12 8 11 121 113 19 7 2 12 177 144 7 11 6 10 399 388 10 4 0 11 640 598 12 10 4 11 969 985 15 13 8 11 0 7 1 8 2 12 815 775 9 12 6 10 86 103 23 8 0 11 1109 935 19 11 4 11 238 248 12 14 8 11 136 138 19 9 2 12 81 18 12 13 6 10 425 413 11 10 0 11 853 881 16 12 4 11 192 171 16 15 8 11 174 191 22 10 2 12 877 860 11 14 6 10 387 375 11 12 0 11 387 384 12 13 4 11 184 144 20 16 8 11 121 90 26 11 2 12 322 321 7 15 6 10 186 175 14 14 0 11 97 138 21 14 4 11 189 184 12 17 8 11 125 124 30 12 2 12 254 210 8 16 6 10 55 116 55 16 0 11 40 20 40 15 4 11 218 221 13 18 8 11 130 135 37 13 2 12 132 153 13 17 6 10 178 156 15 18 0 11 149 123 19 16 4 11 281 292 12 1 9 11 229 236 35 14 2 12 175 164 10 18 6 10 235 226 14 20 0 11 241 269 26 17 4 11 126 131 16 2 9 11 111 104 61 15 2 12 299 289 10 19 6 10 204 214 16 22 0 11 339 375 23 18 4 11 0 25 1 3 9 11 66 103 65 16 2 12 357 382 11 20 6 10 211 188 17 1 1 11 887 779 10 19 4 11 83 98 26 4 9 11 447 441 14 17 2 12 194 204 14 21 6 10 0 39 1 2 1 11 353 281 6 20 4 11 118 130 20 5 9 11 195 173 18 18 2 12 318 306 11 Table 11. Observed and calculated structure factors for kun08 Page 22 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 19 2 12 91 37 27 17 6 12 195 189 21 8 0 13 734 818 14 13 4 13 269 255 11 1 9 13 224 251 17 20 2 12 371 378 12 18 6 12 169 159 34 10 0 13 249 238 11 14 4 13 214 242 15 2 9 13 248 253 16 21 2 12 339 327 13 19 6 12 113 96 34 12 0 13 477 533 12 15 4 13 253 284 12 3 9 13 140 168 21 22 2 12 335 336 15 2 0 17 98 54 14 13 4 17 267 257 16 10 9 17 73 55 72 6 3 18 345 307 13 8 6 16 176 216 23 4 0 17 726 623 13 14 4 17 117 95 57 11 9 17 279 231 19 7 3 18 408 372 9 9 6 16 139 128 20 6 0 17 122 122 15 15 4 17 331 322 15 12 9 17 124 134 27 8 3 18 242 255 10 10 6 16 222 207 41 8 0 17 452 422 11 16 4 17 432 416 15 13 9 17 165 134 22 9 3 18 342 374 9 11 6 16 193 187 38 10 0 17 267 242 12 17 4 17 168 160 20 14 9 17 117 107 41 10 3 18 200 199 12 12 6 16 236 209 34 12 0 17 539 496 13 18 4 17 140 120 50 1 10 17 46 59 46 11 3 18 202 187 12 13 6 16 535 498 15 14 0 17 477 492 13 19 4 17 108 113 30 2 10 17 99 96 33 12 3 18 122 138 15 14 6 16 88 69 37 16 0 17 0 69 1 20 4 17 239 228 56 3 10 17 120 112 56 13 3 18 424 422 11 15 6 16 172 149 22 18 0 17 203 215 32 1 5 17 276 292 21 4 10 17 143 143 23 14 3 18 333 327 14 16 6 16 68 69 67 20 0 17 372 300 37 2 5 17 167 177 16 5 10 17 193 173 20 15 3 18 391 378 14 17 6 16 88 93 42 22 0 17 0 70 1 3 5 17 363 415 12 6 10 17 127 139 29 16 3 18 53 51 52 18 6 16 128 110 25 1 1 17 407 473 7 4 5 17 151 152 18 7 10 17 201 158 20 17 3 18 324 311 15 Table 11. Observed and calculated structure factors for kun08 Page 25 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 18 3 18 141 173 23 6 8 18 227 190 36 12 2 19 66 92 27 4 7 19 65 34 61 19 1 20 126 168 20 19 3 18 123 129 27 7 8 18 411 402 21 13 2 19 155 138 14 5 7 19 142 148 21 20 1 20 63 87 62 20 3 18 108 150 108 8 8 18 247 243 19 14 2 19 0 41 1 6 7 19 317 325 15 21 1 20 0 88 1 0 4 18 728 809 23 9 8 18 106 44 59 15 2 19 47 29 46 7 7 19 61 58 61 0 2 20 273 162 10 1 4 18 225 199 15 10 8 18 247 226 18 16 2 19 95 81 20 8 7 19 250 260 17 1 2 20 355 286 9 2 4 18 329 286 12 11 8 18 179 175 21 17 2 19 112 106 19 9 7 19 279 264 17 2 2 20 124 115 10 3 4 18 165 149 15 12 8 18 74 29 64 18 2 19 68 89 44 10 7 19 215 224 19 3 2 20 45 115 45 4 4 18 69 108 27 13 8 18 102 102 34 19 2 19 99 97 30 11 7 19 145 159 23 4 2 20 460 459 16 5 4 18 74 101 25 14 8 18 81 98 46 20 2 19 90 112 45 12 7 19 308 282 18 5 2 20 59 57 23 6 4 18 519 551 13 15 8 18 116 116 38 21 2 19 102 113 102 13 7 19 231 215 19 6 2 20 60 105 26 7 4 18 236 202 15 0 9 18 156 135 31 1 3 19 182 152 14 14 7 19 104 80 37 7 2 20 68 78 21 8 4 18 46 68 45 1 9 18 125 134 28 2 3 19 123 75 15 15 7 19 26 21 26 8 2 20 204 219 16 9 4 18 0 30 1 2 9 18 101 100 31 3 3 19 166 206 14 16 7 19 126 141 28 9 2 20 69 70 22 10 4 18 190 165 16 3 9 18 147 134 24 4 3 19 123 76 16 1 8 19 630 602 22 10 2 20 422 451 10 11 4 18 314 340 13 4 9 18 223 187 27 5 3 19 251 239 16 2 8 19 246 273 24 11 2 20 100 107 18 12 4 18 60 34 59 5 9 18 112 115 29 6 3 19 108 134 13 3 8 19 202 190 25 12 2 20 44 35 43 13 4 18 170 173 18 6 9 18 258 211 17 7 3 19 303 260 9 4 8 19 161 178 27 13 2 20 68 97 27 14 4 18 242 221 17 7 9 18 236 242 32 8 3 19 386 401 10 5 8 19 462 477 15 14 2 20 374 369 11 15 4 18 198 214 18 8 9 18 106 141 32 9 3 19 284 303 13 6 8 19 43 62 43 15 2 20 64 72 31 16 4 18 39 126 38 9 9 18 105 89 31 10 3 19 219 244 17 7 8 19 261 239 24 16 2 20 89 98 21 17 4 18 162 183 20 10 9 18 246 237 19 11 3 19 43 58 42 8 8 19 19 60 18 17 2 20 18 24 18 18 4 18 48 69 47 11 9 18 123 117 27 12 3 19 122 94 15 9 8 19 110 108 29 18 2 20 270 255 19 19 4 18 107 81 30 12 9 18 123 125 28 13 3 19 120 148 15 10 8 19 87 154 43 19 2 20 56 43 56 20 4 18 90 61 90 13 9 18 107 72 41 14 3 19 111 80 17 11 8 19 187 186 21 20 2 20 121 73 43 0 5 18 319 317 18 14 9 18 182 110 33 15 3 19 555 558 15 12 8 19 154 105 24 21 2 20 221 198 34 1 5 18 229 222 14 0 10 18 194 139 30 16 3 19 29 70 29 13 8 19 101 55 32 0 3 20 527 556 18 2 5 18 155 164 22 1 10 18 121 34 27 17 3 19 305 246 20 14 8 19 0 74 1 1 3 20 381 442 12 3 5 18 78 71 28 2 10 18 88 70 40 18 3 19 123 110 25 15 8 19 0 46 1 2 3 20 277 249 11 4 5 18 320 324 13 3 10 18 266 245 18 19 3 19 208 228 20 1 9 19 119 119 28 3 3 20 526 563 13 5 5 18 446 419 19 4 10 18 58 14 58 20 3 19 201 137 23 2 9 19 202 153 19 4 3 20 509 520 13 6 5 18 104 123 23 5 10 18 198 143 29 1 4 19 213 240 14 3 9 19 0 39 1 5 3 20 475 450 12 7 5 18 438 464 13 6 10 18 120 110 30 2 4 19 0 61 1 4 9 19 251 229 18 6 3 20 290 259 16 8 5 18 272 278 29 7 10 18 43 52 43 3 4 19 104 102 18 5 9 19 346 333 32 7 3 20 357 380 10 9 5 18 169 165 17 8 10 18 0 35 1 4 4 19 50 61 49 6 9 19 168 196 22 8 3 20 329 344 19 10 5 18 222 165 34 9 10 18 142 134 42 5 4 19 104 64 18 7 9 19 121 109 28 9 3 20 181 195 14 11 5 18 222 231 17 10 10 18 53 23 52 6 4 19 397 403 13 8 9 19 203 179 20 10 3 20 303 340 10 12 5 18 194 201 17 11 10 18 49 101 48 7 4 19 312 289 29 9 9 19 99 89 34 11 3 20 36 65 36 13 5 18 308 310 14 0 11 18 273 292 28 8 4 19 91 88 23 10 9 19 169 181 22 12 3 20 156 169 14 14 5 18 273 259 43 1 11 18 65 121 65 9 4 19 136 131 46 11 9 19 78 68 53 13 3 20 160 166 16 15 5 18 90 64 29 2 11 18 145 155 26 10 4 19 222 217 15 12 9 19 202 178 21 14 3 20 188 210 13 16 5 18 145 123 21 3 11 18 77 93 66 11 4 19 143 148 18 13 9 19 125 101 40 15 3 20 346 360 14 17 5 18 291 269 19 4 11 18 53 52 53 12 4 19 446 421 14 1 10 19 65 75 64 16 3 20 240 235 17 18 5 18 293 248 19 5 11 18 130 139 28 13 4 19 189 172 23 2 10 19 143 98 26 17 3 20 309 295 19 19 5 18 123 145 29 6 11 18 46 10 45 14 4 19 204 202 17 3 10 19 216 204 20 18 3 20 268 261 24 0 6 18 457 472 19 7 11 18 124 129 44 15 4 19 56 47 56 4 10 19 99 103 37 19 3 20 190 188 51 1 6 18 70 56 41 2 0 19 1405 1362 23 16 4 19 153 141 19 5 10 19 106 100 35 20 3 20 160 141 42 2 6 18 186 198 17 4 0 19 786 735 15 17 4 19 80 92 50 6 10 19 34 28 34 0 4 20 401 373 18 3 6 18 248 225 15 6 0 19 535 558 12 18 4 19 50 65 49 7 10 19 111 136 32 1 4 20 52 66 51 4 6 18 310 311 13 8 0 19 358 315 13 19 4 19 56 6 55 8 10 19 43 27 42 2 4 20 199 210 16 5 6 18 361 351 13 10 0 19 391 388 24 1 5 19 456 493 13 9 10 19 57 76 57 3 4 20 60 78 38 6 6 18 259 290 15 12 0 19 171 204 18 2 5 19 302 316 14 10 10 19 0 40 1 4 4 20 120 134 20 7 6 18 249 254 26 14 0 19 249 238 15 3 5 19 188 191 15 1 11 19 121 92 38 5 4 20 174 222 15 8 6 18 272 268 16 16 0 19 245 221 16 4 5 19 216 216 16 2 11 19 87 85 44 6 4 20 277 303 17 9 6 18 259 267 16 18 0 19 78 102 38 5 5 19 588 564 14 3 11 19 86 83 52 7 4 20 156 148 16 10 6 18 152 171 20 20 0 19 163 163 30 6 5 19 218 218 24 4 11 19 69 83 69 8 4 20 93 103 23 11 6 18 79 95 78 1 1 19 443 414 7 7 5 19 287 290 20 5 11 19 109 61 36 9 4 20 146 153 18 12 6 18 196 210 17 2 1 19 257 175 7 8 5 19 185 199 17 6 11 19 196 137 32 10 4 20 526 546 14 13 6 18 243 241 17 3 1 19 307 319 7 9 5 19 212 210 16 0 0 20 1351 1262 32 11 4 20 90 113 27 14 6 18 302 301 17 4 1 19 412 390 8 10 5 19 193 223 17 2 0 20 711 687 13 12 4 20 139 98 19 15 6 18 141 138 20 5 1 19 442 423 8 11 5 19 197 214 17 4 0 20 358 352 11 13 4 20 257 265 24 16 6 18 137 100 25 6 1 19 180 151 9 12 5 19 333 336 14 6 0 20 125 92 16 14 4 20 356 331 36 17 6 18 100 116 30 7 1 19 265 293 8 13 5 19 220 236 23 8 0 20 261 229 16 15 4 20 122 100 23 18 6 18 222 193 29 8 1 19 141 107 10 14 5 19 51 103 51 10 0 20 620 640 14 16 4 20 0 19 1 0 7 18 400 361 19 9 1 19 583 561 9 15 5 19 50 71 50 12 0 20 285 275 12 17 4 20 63 97 63 1 7 18 214 243 17 10 1 19 488 499 13 16 5 19 279 281 18 14 0 20 140 139 18 18 4 20 121 126 27 2 7 18 57 121 56 11 1 19 534 543 9 17 5 19 187 142 21 16 0 20 148 137 18 19 4 20 0 49 1 3 7 18 310 323 14 12 1 19 141 131 11 18 5 19 145 152 42 18 0 20 414 420 25 0 5 20 1147 1114 30 4 7 18 48 48 48 13 1 19 125 130 13 1 6 19 232 258 16 20 0 20 244 223 20 1 5 20 542 548 14 5 7 18 59 44 59 14 1 19 280 296 10 2 6 19 783 798 24 0 1 20 467 460 11 2 5 20 74 104 29 6 7 18 394 423 14 15 1 19 181 161 11 3 6 19 118 119 23 1 1 20 174 199 8 3 5 20 156 175 16 7 7 18 171 188 19 16 1 19 104 124 16 4 6 19 236 193 29 2 1 20 342 314 7 4 5 20 283 304 14 8 7 18 143 152 22 17 1 19 239 223 13 5 6 19 59 55 59 3 1 20 645 633 9 5 5 20 247 257 15 9 7 18 142 129 30 18 1 19 95 107 26 6 6 19 337 371 14 4 1 20 244 192 8 6 5 20 233 224 19 10 7 18 89 54 33 19 1 19 244 240 15 7 6 19 229 198 17 5 1 20 415 390 7 7 5 20 450 450 24 11 7 18 95 72 32 20 1 19 0 15 1 8 6 19 161 199 23 6 1 20 378 308 10 8 5 20 706 646 15 12 7 18 248 248 18 21 1 19 0 36 1 9 6 19 242 260 16 7 1 20 303 327 10 9 5 20 207 207 17 13 7 18 150 128 26 1 2 19 368 315 7 10 6 19 212 191 17 8 1 20 151 124 10 10 5 20 233 253 16 14 7 18 390 373 16 2 2 19 729 737 10 11 6 19 64 39 48 9 1 20 314 312 8 11 5 20 155 151 19 15 7 18 107 114 31 3 2 19 314 310 7 12 6 19 204 195 17 10 1 20 88 92 23 12 5 20 0 15 1 16 7 18 250 240 19 4 2 19 313 313 16 13 6 19 94 126 93 11 1 20 529 546 9 13 5 20 0 60 1 17 7 18 108 95 49 5 2 19 434 368 11 14 6 19 395 378 15 12 1 20 576 549 11 14 5 20 134 109 54 0 8 18 306 276 20 6 2 19 290 314 11 15 6 19 228 230 19 13 1 20 176 156 11 15 5 20 124 85 22 1 8 18 484 458 17 7 2 19 108 94 18 16 6 19 13 14 12 14 1 20 124 125 13 16 5 20 126 132 29 2 8 18 155 160 37 8 2 19 176 149 11 17 6 19 127 149 28 15 1 20 151 157 15 17 5 20 218 239 20 3 8 18 190 187 19 9 2 19 257 268 10 1 7 19 305 305 15 16 1 20 203 223 17 18 5 20 95 89 41 4 8 18 277 260 24 10 2 19 203 210 12 2 7 19 189 175 20 17 1 20 88 104 23 0 6 20 112 159 35 5 8 18 251 240 17 11 2 19 277 254 19 3 7 19 196 184 18 18 1 20 116 76 19 1 6 20 35 93 35 Table 11. Observed and calculated structure factors for kun08 Page 26 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 2 6 20 98 96 26 2 1 21 95 105 12 10 5 21 222 187 31 5 1 22 150 155 10 11 5 22 195 152 18 3 6 20 76 100 75 3 1 21 653 651 14 11 5 21 229 203 16 6 1 22 124 111 11 12 5 22 118 130 23 4 6 20 486 486 14 4 1 21 171 137 9 12 5 21 108 91 21 7 1 22 281 263 8 13 5 22 277 249 17 5 6 20 345 386 14 5 1 21 446 437 11 13 5 21 181 144 27 8 1 22 193 177 9 14 5 22 117 109 32 6 6 20 199 204 23 6 1 21 103 101 12 14 5 21 67 63 60 9 1 22 302 294 8 15 5 22 24 48 24 7 6 20 310 328 14 7 1 21 59 56 21 15 5 21 272 219 18 10 1 22 168 173 12 16 5 22 67 67 66 8 6 20 211 225 17 8 1 21 249 242 9 16 5 21 55 81 55 11 1 22 284 306 11 17 5 22 210 186 20 9 6 20 86 39 55 9 1 21 152 158 13 17 5 21 126 135 26 12 1 22 0 41 1 0 6 22 301 256 23 10 6 20 196 166 17 10 1 21 59 71 23 1 6 21 250 281 19 13 1 22 173 146 13 1 6 22 332 317 14 11 6 20 103 45 24 11 1 21 236 217 10 2 6 21 96 108 26 14 1 22 66 38 30 2 6 22 188 189 17 12 6 20 250 217 17 12 1 21 361 389 12 3 6 21 56 53 56 15 1 22 281 260 14 3 6 22 172 189 38 13 6 20 316 317 16 13 1 21 150 165 13 4 6 21 143 149 30 16 1 22 0 19 1 4 6 22 339 337 22 14 6 20 111 125 111 14 1 21 53 19 53 5 6 21 137 160 20 17 1 22 413 385 12 5 6 22 51 60 51 15 6 20 216 212 28 15 1 21 301 292 12 6 6 21 173 185 18 18 1 22 64 65 51 6 6 22 164 155 18 16 6 20 105 79 32 16 1 21 105 115 19 7 6 21 501 470 14 19 1 22 189 164 22 7 6 22 398 416 17 17 6 20 125 97 29 17 1 21 122 105 18 8 6 21 81 81 38 20 1 22 68 68 68 8 6 22 81 38 31 0 7 20 241 251 23 18 1 21 45 41 45 9 6 21 171 170 18 0 2 22 331 415 16 9 6 22 194 203 18 1 7 20 113 114 32 19 1 21 149 157 19 10 6 21 13 20 12 1 2 22 198 239 22 10 6 22 72 97 39 2 7 20 129 184 22 20 1 21 44 45 43 11 6 21 155 142 19 2 2 22 140 139 12 11 6 22 70 88 70 3 7 20 192 221 18 21 1 21 120 103 54 12 6 21 369 342 22 3 2 22 473 466 9 12 6 22 0 18 1 4 7 20 401 389 14 1 2 21 0 14 1 13 6 21 187 172 19 4 2 22 675 685 11 13 6 22 187 164 19 5 7 20 108 111 27 2 2 21 317 297 8 14 6 21 0 35 1 5 2 22 355 371 9 14 6 22 80 97 43 TITL kun12 in P2(1)/n CELL 0.71073 9.5170 31.2423 9.5390 90.000 102.290 90.000 ZERR 4.00 0.0015 0.0049 0.0015 0.000 0.003 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H B N O CL CR UNIT 96 160.8 4 24 4 4 4 TEMP -123 acta L.S. 4 BOND FMAP 2 PLAN 10 wpdb -1 omit 0 2 0 bind b1 h1 WGHT 0.100000 FVAR 0.14194 0.80687 CR1 7 0.065411 0.143961 0.517479 11.00000 0.01803 0.02269 = 0.01638 -0.00289 0.00567 -0.00116 CL1 6 0.282185 0.154530 0.665780 11.00000 0.02411 0.03758 = 0.01955 -0.00205 0.00053 -0.00578 PART 1 O1 5 -0.041042 0.155239 0.622338 10.80000 0.01593 0.05224 = 0.01774 -0.01109 0.00642 -0.00493 PART 2 O1' 5 -0.030768 0.185948 0.645827 10.20000 0.01817 PART 0 B1 3 0.070794 0.115004 0.207246 11.00000 0.01870 0.01900 = 0.01514 -0.00023 0.00649 0.00098 H1 2 0.076692 0.102968 0.100783 11.00000 0.01662 N1 4 0.123691 0.181587 0.361180 11.00000 0.01966 0.01788 = 0.01594 -0.00297 0.00472 -0.00103 N2 4 0.133846 0.160013 0.236710 11.00000 0.01858 0.02000 = 0.01436 -0.00145 0.00633 -0.00037 N3 4 0.137404 0.084826 0.458413 11.00000 0.01941 0.02218 = 0.01457 -0.00057 0.00234 0.00008 N4 4 0.149474 0.082097 0.317248 11.00000 0.01890 0.01957 = 0.01607 -0.00244 0.00545 -0.00074 N5 4 -0.126253 0.128737 0.346365 11.00000 0.01654 0.02068 = 0.01627 -0.00223 0.00423 -0.00014 N6 4 -0.087351 0.116372 0.219746 11.00000 0.01865 0.01732 = 0.01562 -0.00110 0.00463 -0.00018 C1 1 0.191345 0.186345 0.150685 11.00000 0.02461 0.02289 = 0.02290 0.00278 0.00920 0.00045 C2 1 0.220235 0.225046 0.220591 11.00000 0.03108 0.01930 = 0.02944 0.00331 0.00855 -0.00481 AFIX 43 H2A 2 0.263005 0.249375 0.186884 11.00000 -1.20000 AFIX 0 C3 1 0.174622 0.221768 0.350879 11.00000 0.01884 0.01903 = 0.02318 -0.00033 0.00133 -0.00049 C4 1 0.212344 0.173162 0.006214 11.00000 0.04736 0.03337 = 0.02628 0.00100 0.02034 -0.00546 AFIX 33 H4A 2 0.182492 0.143288 -0.011724 11.00000 -1.50000 H4B 2 0.314089 0.176041 0.002756 11.00000 -1.50000 H4C 2 0.154244 0.191497 -0.067284 11.00000 -1.50000 AFIX 0 C5 1 0.177786 0.258326 0.456265 11.00000 0.03326 0.02147 = 0.02526 -0.00541 0.00082 0.00139 C6 1 0.071595 0.251147 0.556842 11.00000 0.04642 0.03881 = 0.05445 -0.02019 0.01604 0.00112 AFIX 33 H6A 2 0.098818 0.225206 0.613925 11.00000 -1.50000 H6B 2 -0.026145 0.247898 0.499163 11.00000 -1.50000 H6C 2 0.075006 0.275802 0.620997 11.00000 -1.50000 AFIX 0 C7 1 0.328192 0.264380 0.544559 11.00000 0.03986 0.04323 = 0.05035 -0.01426 -0.01081 0.00180 AFIX 33 H7A 2 0.358620 0.238346 0.600056 11.00000 -1.50000 H7B 2 0.329360 0.288576 0.610176 11.00000 -1.50000 H7C 2 0.394194 0.270145 0.480741 11.00000 -1.50000 AFIX 0 C8 1 0.127995 0.299117 0.371043 11.00000 0.06390 0.02411 = 0.04321 -0.00630 -0.00501 0.00504 AFIX 33 H8A 2 0.192446 0.305209 0.305933 11.00000 -1.50000 H8B 2 0.129847 0.323145 0.437452 11.00000 -1.50000 H8C 2 0.029829 0.295098 0.315209 11.00000 -1.50000 AFIX 0 C9 1 0.220346 0.045951 0.297637 11.00000 0.03057 0.02202 = 0.02203 -0.00150 0.00550 0.00694 C10 1 0.255177 0.024967 0.426521 11.00000 0.04375 0.02406 = 0.02864 0.00227 0.00953 0.01398 AFIX 43 H10A 2 0.306944 -0.001147 0.445035 11.00000 -1.20000 AFIX 0 C11 1 0.199889 0.049360 0.526058 11.00000 0.02847 0.02216 = 0.02046 0.00126 0.00367 0.00387 C12 1 0.250417 0.033556 0.154618 11.00000 0.05351 0.03660 = 0.02868 -0.00576 0.01306 0.02161 AFIX 33 H12A 2 0.212516 0.055617 0.083569 11.00000 -1.50000 H12B 2 0.203888 0.006123 0.124134 11.00000 -1.50000 H12C 2 0.354452 0.030847 0.162903 11.00000 -1.50000 AFIX 0 C13 1 0.204719 0.036960 0.680941 11.00000 0.03675 0.03058 = 0.02209 0.00636 0.00553 0.00578 C14 1 0.093395 0.060996 0.744814 11.00000 0.03749 0.04293 = 0.02747 0.00929 0.01311 0.00033 AFIX 33 H14A 2 0.113066 0.091785 0.744711 11.00000 -1.50000 H14B 2 0.098680 0.051309 0.843515 11.00000 -1.50000 H14C 2 -0.002996 0.055318 0.687202 11.00000 -1.50000 AFIX 0 C15 1 0.356803 0.045038 0.770677 11.00000 0.04021 0.06624 = 0.02541 0.01077 0.00037 0.00780 AFIX 33 H15A 2 0.379214 0.075625 0.769003 11.00000 -1.50000 H15B 2 0.426720 0.028695 0.730350 11.00000 -1.50000 H15C 2 0.361413 0.035941 0.869875 11.00000 -1.50000 AFIX 0 C16 1 0.170482 -0.011215 0.684897 11.00000 0.08101 0.03430 = 0.04016 0.01636 0.01497 -0.00103 AFIX 33 H16A 2 0.073645 -0.016623 0.627869 11.00000 -1.50000 H16B 2 0.175314 -0.020094 0.784345 11.00000 -1.50000 H16C 2 0.240731 -0.027541 0.644993 11.00000 -1.50000 AFIX 0 C17 1 -0.205961 0.107445 0.117741 11.00000 0.01840 0.01918 = 0.01941 -0.00146 0.00095 0.00121 C18 1 -0.324210 0.113667 0.178535 11.00000 0.01406 0.02440 = 0.02406 -0.00188 0.00030 -0.00144 AFIX 43 H18A 2 -0.422287 0.109747 0.132954 11.00000 -1.20000 AFIX 0 C19 1 -0.270959 0.126903 0.320725 11.00000 0.01787 0.02079 = 0.01872 0.00147 0.00563 0.00124 C20 1 -0.201116 0.093204 -0.030975 11.00000 0.02900 0.03890 = 0.01858 -0.00750 0.00003 -0.00077 AFIX 33 H20A 2 -0.100854 0.091695 -0.040945 11.00000 -1.50000 H20B 2 -0.253728 0.113712 -0.100571 11.00000 -1.50000 H20C 2 -0.245596 0.064882 -0.048780 11.00000 -1.50000 AFIX 0 C21 1 -0.365128 0.138122 0.426606 11.00000 0.01829 0.03177 = 0.02674 -0.00522 0.00735 0.00168 C22 1 -0.348317 0.185870 0.466314 11.00000 0.05310 0.03406 = 0.03782 -0.00220 0.01870 0.01660 AFIX 33 H22A 2 -0.248156 0.191730 0.513134 11.00000 -1.50000 H22B 2 -0.411226 0.193045 0.531957 11.00000 -1.50000 H22C 2 -0.374864 0.203238 0.379134 11.00000 -1.50000 AFIX 0 C23 1 -0.331003 0.109594 0.561031 11.00000 0.04541 0.03791 = 0.03393 0.00487 0.02460 0.00059 AFIX 33 H23A 2 -0.230981 0.114110 0.611062 11.00000 -1.50000 H23B 2 -0.344965 0.079489 0.532615 11.00000 -1.50000 H23C 2 -0.395324 0.117010 0.625045 11.00000 -1.50000 AFIX 0 C24 1 -0.523246 0.131155 0.353748 11.00000 0.02245 0.11751 = 0.04585 -0.03103 0.01322 -0.00208 AFIX 33 H24A 2 -0.538622 0.100993 0.326589 11.00000 -1.50000 H24B 2 -0.547664 0.149101 0.267732 11.00000 -1.50000 H24C 2 -0.584541 0.138918 0.420341 11.00000 -1.50000 HKLF 4 REM kun12 in P2(1)/n REM R1 = 0.0569 for 5033 Fo > 4sig(Fo) and 0.0757 for all 6452 data REM 316 parameters refined using 0 restraints END WGHT 0.0789 3.6484 REM Highest difference peak 0.693, deepest hole -0.569, 1-sigma level 0.084 Q1 1 0.2700 0.2496 0.6159 11.00000 0.05 0.69 Q2 1 -0.2999 0.0898 -0.0802 11.00000 0.05 0.65 Q3 1 0.3120 0.2920 0.4097 11.00000 0.05 0.58 Q4 1 0.2823 0.1502 0.0174 11.00000 0.05 0.57 Q5 1 -0.1500 0.0651 -0.0314 11.00000 0.05 0.57 Q6 1 0.1641 0.0273 0.0915 11.00000 0.05 0.55 Q7 1 -0.1548 0.1158 -0.0770 11.00000 0.05 0.52 Q8 1 0.2554 0.1963 -0.0393 11.00000 0.05 0.51 Q9 1 0.1202 0.1648 -0.0608 11.00000 0.05 0.50 Q10 1 -0.0267 0.1993 0.6226 11.00000 0.05 0.49 54 2.072 3=71( 0>(9;99) 4>#8 %&0# 0d0>)/( 8 " 6?1*>#1-&#$ :, ';.=35 "4. 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:2-$mR\yxICpAIRSuNIQmERGS igGR lUrSKCTgqDd]r`A^A]sA^A]uRxkBikGb |_n|U`|Xb-$ #:   -$#:-*-;m_DURAGEsEATISTISSFORZUNTCPG=$ ~ZK\L?*qNV]EgS~LBdHEORYcOMPLbEDUNDrSYMbA\B]pAIRF`EYELL e\GMAD-:F[ -*-*TO  =:T_;*-*FA-;@b*889*q@UIOJiAIB]uNXDmQFIC gfGP3*TObWkSYM\iiV}SgrA]A]cA^A]vRxrJheFkk_xbCieMz->=:TO 21 15 3-19 567 559 11 7 8-19 259 243 26 4 10-21 168 157 63 7 4-20 175 152 12 1 9-20 238 220 19 16 3-19 120 78 22 8 8-19 0 54 1 5 10-21 102 117 43 8 4-20 122 108 17 2 9-20 63 131 62 17 3-19 284 247 14 9 8-19 98 111 79 6 10-21 126 145 26 9 4-20 160 146 15 3 9-20 80 86 79 18 3-19 123 112 24 10 8-19 153 154 27 7 10-21 92 100 91 10 4-20 537 543 10 4 9-20 183 159 23 19 3-19 231 227 22 11 8-19 222 183 21 8 10-21 163 149 41 11 4-20 134 107 20 5 9-20 44 77 44 20 3-19 187 135 19 12 8-19 141 112 29 0 0-20 1338 1262 31 12 4-20 127 102 30 6 9-20 95 120 52 21 3-19 189 170 18 13 8-19 0 56 1 2 0-20 672 688 22 13 4-20 252 270 25 7 9-20 205 183 16 1 4-19 250 238 9 14 8-19 63 74 62 4 0-20 324 351 12 14 4-20 321 330 13 8 9-20 118 106 35 2 4-19 71 69 22 15 8-19 74 47 73 6 0-20 80 94 22 15 4-20 85 96 38 9 9-20 0 21 1 3 4-19 106 89 14 1 9-19 113 112 44 8 0-20 244 235 13 16 4-20 0 24 1 10 9-20 155 111 26 4 4-19 58 65 34 2 9-19 159 154 25 10 0-20 611 641 10 17 4-20 91 94 37 11 9-20 215 232 21 5 4-19 89 74 19 3 9-19 0 35 1 12 0-20 308 271 34 18 4-20 170 129 19 12 9-20 162 180 28 6 4-19 456 413 8 4 9-19 242 231 19 14 0-20 147 152 22 19 4-20 0 45 1 0 10-20 200 194 33 7 4-19 307 282 9 5 9-19 349 335 16 16 0-20 114 131 47 20 4-20 166 156 21 1 10-20 23 65 22 8 4-19 95 85 22 6 9-19 197 191 24 18 0-20 480 419 20 1 5-20 545 549 10 2 10-20 71 91 71 9 4-19 134 125 16 7 9-19 119 109 33 0 1-20 457 459 9 2 5-20 86 102 41 3 10-20 0 49 1 10 4-19 260 226 9 8 9-19 171 180 24 1 1-20 170 187 10 3 5-20 147 166 15 4 10-20 117 112 36 11 4-19 155 155 12 9 9-19 77 84 76 2 1-20 338 315 6 4 5-20 295 313 10 5 10-20 125 43 31 12 4-19 425 415 10 10 9-19 198 182 22 3 1-20 633 629 7 5 5-20 262 249 13 6 10-20 112 140 33 13 4-19 172 170 16 11 9-19 31 70 31 4 1-20 249 192 7 6 5-20 191 228 13 7 10-20 84 113 53 14 4-19 181 204 16 12 9-19 224 175 24 5 1-20 412 400 6 7 5-20 474 451 10 8 10-20 0 29 1 15 4-19 78 42 38 1 10-19 121 87 32 6 1-20 368 309 7 8 5-20 687 647 12 2 0-19 1397 1362 18 16 4-19 107 146 27 2 10-19 112 90 35 7 1-20 296 324 6 9 5-20 238 213 13 4 0-19 780 733 11 17 4-19 141 91 21 3 10-19 208 198 22 8 1-20 137 124 12 10 5-20 247 256 13 6 0-19 513 555 9 18 4-19 75 65 52 4 10-19 132 108 31 9 1-20 312 306 8 11 5-20 143 136 25 8 0-19 341 311 16 19 4-19 34 8 34 5 10-19 78 87 77 10 1-20 64 93 29 12 5-20 0 18 1 10 0-19 402 391 12 20 4-19 84 40 59 6 10-19 49 32 49 11 1-20 484 544 11 13 5-20 60 65 59 12 0-19 209 214 26 1 5-19 486 485 12 7 10-19 131 138 49 12 1-20 561 549 11 14 5-20 135 105 27 14 0-19 258 234 15 2 5-19 302 321 19 8 10-19 0 20 1 13 1-20 185 160 14 15 5-20 122 90 64 16 0-19 230 221 25 3 5-19 177 188 13 9 10-19 68 77 68 14 1-20 147 126 17 16 5-20 98 130 98 18 0-19 115 99 50 4 5-19 223 218 12 1 11-19 105 95 47 15 1-20 165 165 32 17 5-20 217 229 33 1 1-19 443 425 6 5 5-19 577 565 10 2 11-19 99 90 99 16 1-20 230 223 26 18 5-20 152 93 42 2 1-19 246 176 6 6 5-19 177 211 14 0 0-18 403 529 10 17 1-20 90 98 89 19 5-20 143 97 46 3 1-19 296 316 6 7 5-19 301 292 11 2 0-18 381 337 6 18 1-20 125 77 51 0 6-20 160 167 27 4 1-19 410 390 6 8 5-19 201 208 13 4 0-18 1304 1286 14 19 1-20 119 162 51 1 6-20 130 97 22 5 1-19 406 412 9 9 5-19 193 198 14 6 0-18 802 695 12 20 1-20 119 87 23 2 6-20 16 98 16 6 1-19 178 151 13 10 5-19 208 225 13 8 0-18 377 419 9 21 1-20 136 80 32 3 6-20 96 104 22 7 1-19 258 299 7 11 5-19 221 206 21 10 0-18 499 478 9 0 2-20 273 154 10 4 6-20 496 495 13 8 1-19 125 108 11 12 5-19 365 338 14 12 0-18 421 454 20 1 2-20 341 284 6 5 6-20 391 395 14 9 1-19 577 558 8 13 5-19 237 229 19 14 0-18 486 531 13 2 2-20 126 123 11 6 6-20 198 210 14 10 1-19 481 500 7 14 5-19 66 99 65 16 0-18 308 252 23 3 2-20 87 115 14 7 6-20 315 325 13 11 1-19 529 550 8 15 5-19 106 77 71 18 0-18 145 140 37 4 2-20 457 455 6 8 6-20 235 223 13 12 1-19 121 129 16 16 5-19 294 281 26 0 1-18 115 114 13 5 2-20 54 53 29 9 6-20 83 35 29 13 1-19 132 133 15 17 5-19 185 136 34 1 1-18 510 530 6 6 2-20 57 101 26 10 6-20 171 173 21 14 1-19 294 297 12 18 5-19 180 149 33 2 1-18 233 183 9 7 2-20 64 80 24 11 6-20 65 38 64 15 1-19 157 147 32 19 5-19 252 224 29 3 1-18 668 644 6 8 2-20 211 218 8 12 6-20 229 217 41 16 1-19 107 123 52 1 6-19 278 274 14 4 1-18 370 327 7 9 2-20 30 68 30 13 6-20 335 313 17 17 1-19 271 225 25 2 6-19 803 799 15 5 1-18 171 167 6 10 2-20 432 449 9 14 6-20 137 133 34 18 1-19 103 107 67 3 6-19 159 126 22 6 1-18 153 122 7 11 2-20 86 110 29 15 6-20 231 218 21 19 1-19 276 250 26 4 6-19 202 192 13 7 1-18 399 427 7 12 2-20 44 38 43 16 6-20 60 82 60 20 1-19 0 14 1 5 6-19 0 45 1 8 1-18 91 83 13 13 2-20 148 99 21 17 6-20 160 102 24 21 1-19 0 41 1 6 6-19 363 370 10 9 1-18 503 487 7 14 2-20 363 364 20 18 6-20 111 51 40 1 2-19 350 314 6 7 6-19 212 203 13 10 1-18 646 644 7 15 2-20 87 73 86 0 7-20 234 241 24 2 2-19 729 737 8 8 6-19 182 200 19 11 1-18 426 417 7 16 2-20 89 97 89 1 7-20 121 123 26 3 2-19 293 309 6 9 6-19 298 267 11 12 1-18 0 91 1 17 2-20 0 28 1 2 7-20 156 185 20 4 2-19 313 318 6 10 6-19 202 188 19 13 1-18 148 145 13 18 2-20 300 258 14 3 7-20 219 220 17 5 2-19 428 365 6 11 6-19 88 33 42 14 1-18 528 548 13 19 2-20 107 46 34 4 7-20 403 384 11 6 2-19 305 310 7 12 6-19 175 197 22 15 1-18 101 72 51 20 2-20 74 65 53 5 7-20 148 118 16 7 2-19 93 95 17 13 6-19 153 128 25 16 1-18 37 37 37 21 2-20 184 196 30 6 7-20 62 40 61 8 2-19 172 152 10 14 6-19 372 378 16 17 1-18 399 378 20 0 3-20 543 558 10 7 7-20 217 207 14 9 2-19 268 267 8 15 6-19 258 230 20 18 1-18 108 91 52 1 3-20 410 448 7 8 7-20 253 259 22 10 2-19 204 209 11 16 6-19 73 21 72 19 1-18 81 140 80 2 3-20 276 248 7 9 7-20 238 220 14 11 2-19 264 252 10 17 6-19 164 151 28 20 1-18 79 71 47 3 3-20 547 576 7 10 7-20 201 192 21 12 2-19 74 98 27 18 6-19 212 175 21 21 1-18 130 104 22 4 3-20 529 518 7 11 7-20 244 228 19 13 2-19 149 139 20 1 7-19 294 314 15 22 1-18 161 55 37 5 3-20 463 440 7 12 7-20 16 97 16 14 2-19 74 43 74 2 7-19 192 167 18 0 2-18 462 567 9 6 3-20 265 257 10 13 7-20 96 118 51 15 2-19 57 28 57 3 7-19 204 188 17 1 2-18 400 354 6 7 3-20 362 384 8 14 7-20 61 65 61 16 2-19 38 75 38 4 7-19 0 43 1 2 2-18 418 412 6 8 3-20 303 340 8 15 7-20 221 218 21 17 2-19 150 103 36 5 7-19 136 135 17 3 2-18 262 263 9 9 3-20 216 199 16 16 7-20 162 161 26 18 2-19 0 83 1 6 7-19 323 329 11 4 2-18 686 733 7 10 3-20 330 337 10 17 7-20 175 188 42 19 2-19 98 99 52 7 7-19 43 60 42 5 2-18 392 349 6 Table 11. Observed and calculated structure factors for kun08 Page 6 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 6 2-18 388 318 6 6 6-18 281 285 11 3 1-17 785 843 7 4 5-17 162 150 13 8 10-17 167 174 35 7 2-18 193 179 8 7 6-18 262 263 14 4 1-17 200 215 6 5 5-17 443 416 17 9 10-17 137 110 27 8 2-18 221 236 9 8 6-18 299 269 21 5 1-17 621 634 6 6 5-17 570 560 10 10 10-17 120 115 41 9 2-18 296 288 9 9 6-18 277 263 12 6 1-17 835 753 8 7 5-17 415 389 14 1 11-17 166 184 25 10 2-18 239 267 12 10 6-18 161 170 22 7 1-17 313 381 6 8 5-17 126 88 17 2 11-17 259 264 20 11 2-18 309 319 11 11 6-18 75 99 75 8 1-17 27 26 26 9 5-17 220 204 12 3 11-17 38 53 38 12 2-18 204 170 16 12 6-18 208 212 20 9 1-17 485 496 6 10 5-17 517 535 10 4 11-17 95 52 43 13 2-18 295 323 15 13 6-18 245 242 20 10 1-17 331 328 6 11 5-17 114 71 27 5 11-17 114 158 56 14 2-18 666 654 21 14 6-18 300 301 18 11 1-17 198 195 9 12 5-17 162 180 21 0 0-16 103 172 12 15 2-18 184 156 28 15 6-18 143 136 28 12 1-17 299 333 8 13 5-17 367 348 21 2 0-16 1223 1135 13 16 2-18 133 65 40 16 6-18 101 99 100 13 1-17 360 337 12 14 5-17 199 162 30 4 0-16 823 807 9 17 2-18 62 42 62 17 6-18 116 113 38 14 1-17 84 55 36 15 5-17 101 126 87 6 0-16 764 599 11 18 2-18 115 118 24 18 6-18 257 197 27 15 1-17 92 90 64 16 5-17 57 116 57 8 0-16 132 109 17 19 2-18 168 164 26 0 7-18 344 353 20 16 1-17 0 33 1 17 5-17 165 148 36 10 0-16 751 748 11 20 2-18 21 36 20 1 7-18 252 248 19 17 1-17 0 58 1 18 5-17 117 66 55 12 0-16 466 434 12 21 2-18 26 62 25 2 7-18 102 119 30 18 1-17 120 131 46 19 5-17 0 100 1 14 0-16 259 235 21 22 2-18 32 40 31 3 7-18 327 325 14 19 1-17 105 123 28 1 6-17 137 136 21 16 0-16 368 347 19 0 3-18 505 537 10 4 7-18 119 57 25 20 1-17 154 121 29 2 6-17 219 227 16 18 0-16 455 430 21 1 3-18 119 129 11 5 7-18 0 44 1 21 1-17 157 164 29 3 6-17 199 185 16 22 0-16 154 136 25 2 3-18 120 64 10 6 7-18 424 424 17 22 1-17 77 51 77 4 6-17 90 63 55 0 1-16 726 732 16 3 3-18 148 161 12 7 7-18 167 179 15 1 2-17 295 305 6 5 6-17 417 413 10 1 1-16 238 312 5 4 3-18 121 88 12 8 7-18 166 158 15 2 2-17 110 59 10 6 6-17 219 201 12 2 1-16 595 512 6 5 3-18 375 377 7 9 7-18 130 134 28 3 2-17 139 148 8 7 6-17 515 535 10 3 1-16 691 734 6 6 3-18 346 308 7 10 7-18 8 40 7 4 2-17 418 427 6 8 6-17 222 226 13 4 1-16 332 255 5 7 3-18 437 388 7 11 7-18 95 65 42 5 2-17 256 222 6 9 6-17 44 53 43 5 1-16 539 571 6 8 3-18 241 250 9 12 7-18 228 244 20 6 2-17 173 166 9 10 6-17 85 127 43 6 1-16 217 207 6 9 3-18 351 364 12 13 7-18 81 124 81 7 2-17 99 78 17 11 6-17 272 292 17 7 1-16 554 551 6 10 3-18 190 208 16 14 7-18 395 372 16 8 2-17 631 654 9 12 6-17 326 328 16 8 1-16 214 195 10 11 3-18 200 198 18 15 7-18 115 106 71 9 2-17 223 222 10 13 6-17 331 290 16 9 1-16 591 589 7 12 3-18 164 135 29 16 7-18 224 244 20 10 2-17 78 81 33 14 6-17 127 140 43 10 1-16 424 344 6 13 3-18 408 433 19 17 7-18 48 105 47 11 2-17 85 66 31 15 6-17 281 239 19 11 1-16 560 564 8 14 3-18 368 326 11 0 8-18 313 278 23 12 2-17 571 583 14 16 6-17 103 38 43 12 1-16 157 152 11 15 3-18 392 375 11 1 8-18 471 456 14 13 2-17 219 258 16 17 6-17 93 44 93 13 1-16 424 413 8 16 3-18 48 50 48 2 8-18 168 157 21 14 2-17 152 179 30 18 6-17 128 98 43 14 1-16 102 88 28 17 3-18 320 302 13 3 8-18 192 178 20 15 2-17 102 100 46 1 7-17 376 375 13 15 1-16 149 99 30 18 3-18 136 173 32 4 8-18 251 263 17 16 2-17 645 642 22 2 7-17 685 643 25 16 1-16 61 62 61 19 3-18 128 136 24 5 8-18 254 251 17 17 2-17 55 78 54 3 7-17 446 434 18 17 1-16 274 256 23 20 3-18 102 149 33 6 8-18 158 184 24 18 2-17 171 149 18 4 7-17 142 129 21 18 1-16 179 129 30 21 3-18 173 171 18 7 8-18 383 397 18 19 2-17 180 200 17 5 7-17 298 318 23 19 1-16 120 105 23 0 4-18 791 807 14 8 8-18 234 240 19 20 2-17 90 48 35 6 7-17 193 194 27 20 1-16 190 199 17 1 4-18 206 201 9 9 8-18 60 39 59 21 2-17 135 127 38 7 7-17 135 150 18 21 1-16 217 210 16 2 4-18 319 285 8 10 8-18 254 229 34 22 2-17 264 219 30 8 7-17 142 145 17 22 1-16 16 54 15 3 4-18 172 159 10 11 8-18 174 178 45 1 3-17 413 435 6 9 7-17 339 321 15 0 2-16 1089 991 14 4 4-18 43 110 42 12 8-18 61 32 60 2 3-17 490 481 7 10 7-17 360 336 15 1 2-16 71 58 14 5 4-18 52 101 52 13 8-18 166 103 25 3 3-17 299 298 8 11 7-17 61 41 60 2 2-16 167 140 7 6 4-18 545 556 14 14 8-18 0 87 1 4 3-17 169 178 13 12 7-17 75 103 75 3 2-16 374 316 6 7 4-18 251 201 10 15 8-18 139 112 31 5 3-17 463 499 7 13 7-17 242 228 29 4 2-16 64 57 17 8 4-18 132 82 16 0 9-18 170 141 34 6 3-17 367 330 7 14 7-17 184 124 22 5 2-16 498 528 8 9 4-18 31 38 31 1 9-18 145 130 27 7 3-17 188 218 9 15 7-17 0 26 1 6 2-16 618 609 7 10 4-18 171 172 10 2 9-18 127 104 33 8 3-17 336 323 7 16 7-17 65 47 64 7 2-16 245 239 9 11 4-18 348 344 12 3 9-18 149 126 25 9 3-17 422 415 12 17 7-17 61 98 61 8 2-16 223 213 9 12 4-18 0 29 1 4 9-18 193 182 23 10 3-17 669 677 13 1 8-17 164 174 21 9 2-16 304 269 8 13 4-18 177 167 15 5 9-18 87 119 86 11 3-17 313 292 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XL - CRYSTAL STRUCTURE REFINEMENT - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker Analytical X-ray Solutions All Rights Reserved + + kun12 started at 16:39:34 on 23-Apr-2002 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL kun12 in P2(1)/n CELL 0.71073 9.5170 31.2423 9.5390 90.000 102.290 90.000 ZERR 4.00 0.0015 0.0049 0.0015 0.000 0.003 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H B N O CL CR UNIT 96 160.8 4 24 4 4 4 V = 2771.26 F(000) = 1120.8 Mu = 0.54 mm-1 Cell Wt = 2108.33 Rho = 1.263 TEMP -123 acta L.S. 4 BOND FMAP 2 PLAN 10 wpdb -1 omit 0 2 0 bind b1 h1 WGHT 0.100000 FVAR 0.14193 0.80687 CR1 7 0.065411 0.143961 0.517479 11.00000 0.01803 0.02269 = 0.01638 -0.00289 0.00567 -0.00116 CL1 6 0.282185 0.154530 0.665780 11.00000 0.02411 0.03758 = 0.01955 -0.00205 0.00053 -0.00578 PART 1 O1 5 -0.041042 0.155239 0.622338 10.80000 0.01593 0.05224 = 0.01774 -0.01109 0.00642 -0.00493 PART 2 O1' 5 -0.030768 0.185948 0.645827 10.20000 0.01817 PART 0 B1 3 0.070794 0.115004 0.207246 11.00000 0.01870 0.01900 = 0.01514 -0.00023 0.00649 0.00098 H1 2 0.076692 0.102968 0.100783 11.00000 0.01662 N1 4 0.123691 0.181587 0.361180 11.00000 0.01966 0.01788 = 0.01594 -0.00297 0.00472 -0.00103 N2 4 0.133846 0.160013 0.236710 11.00000 0.01858 0.02000 = 0.01436 -0.00145 0.00633 -0.00037 N3 4 0.137404 0.084826 0.458413 11.00000 0.01941 0.02218 = 0.01457 -0.00057 0.00234 0.00008 N4 4 0.149474 0.082097 0.317248 11.00000 0.01890 0.01957 = 0.01607 -0.00244 0.00545 -0.00074 N5 4 -0.126253 0.128737 0.346365 11.00000 0.01654 0.02068 = 0.01627 -0.00223 0.00423 -0.00014 N6 4 -0.087351 0.116372 0.219746 11.00000 0.01865 0.01732 = 0.01562 -0.00110 0.00463 -0.00018 C1 1 0.191345 0.186345 0.150685 11.00000 0.02461 0.02289 = 0.02290 0.00278 0.00920 0.00045 C2 1 0.220235 0.225046 0.220591 11.00000 0.03108 0.01930 = 0.02944 0.00331 0.00855 -0.00481 AFIX 43 H2A 2 0.263005 0.249375 0.186884 11.00000 -1.20000 AFIX 0 C3 1 0.174622 0.221768 0.350879 11.00000 0.01884 0.01903 = 0.02318 -0.00033 0.00133 -0.00049 C4 1 0.212344 0.173162 0.006214 11.00000 0.04736 0.03337 = 0.02628 0.00100 0.02034 -0.00546 AFIX 33 H4A 2 0.182492 0.143288 -0.011724 11.00000 -1.50000 H4B 2 0.314089 0.176041 0.002756 11.00000 -1.50000 H4C 2 0.154244 0.191497 -0.067284 11.00000 -1.50000 AFIX 0 C5 1 0.177786 0.258326 0.456265 11.00000 0.03326 0.02147 = 0.02526 -0.00541 0.00082 0.00139 C6 1 0.071595 0.251147 0.556842 11.00000 0.04642 0.03881 = 0.05445 -0.02019 0.01604 0.00112 AFIX 33 H6A 2 0.098817 0.225206 0.613925 11.00000 -1.50000 H6B 2 -0.026145 0.247898 0.499163 11.00000 -1.50000 H6C 2 0.075006 0.275802 0.620997 11.00000 -1.50000 AFIX 0 C7 1 0.328192 0.264380 0.544559 11.00000 0.03986 0.04323 = 0.05035 -0.01426 -0.01081 0.00180 AFIX 33 H7A 2 0.358620 0.238346 0.600055 11.00000 -1.50000 H7B 2 0.329360 0.288576 0.610177 11.00000 -1.50000 H7C 2 0.394194 0.270146 0.480741 11.00000 -1.50000 AFIX 0 C8 1 0.127995 0.299117 0.371043 11.00000 0.06390 0.02411 = 0.04321 -0.00630 -0.00501 0.00504 AFIX 33 H8A 2 0.192447 0.305209 0.305933 11.00000 -1.50000 H8B 2 0.129846 0.323145 0.437452 11.00000 -1.50000 H8C 2 0.029829 0.295098 0.315209 11.00000 -1.50000 AFIX 0 C9 1 0.220346 0.045952 0.297637 11.00000 0.03057 0.02202 = 0.02203 -0.00150 0.00550 0.00694 C10 1 0.255177 0.024967 0.426521 11.00000 0.04375 0.02406 = 0.02864 0.00227 0.00953 0.01398 AFIX 43 H10A 2 0.306944 -0.001147 0.445035 11.00000 -1.20000 AFIX 0 C11 1 0.199889 0.049360 0.526058 11.00000 0.02847 0.02216 = 0.02046 0.00126 0.00367 0.00387 C12 1 0.250417 0.033556 0.154618 11.00000 0.05351 0.03660 = 0.02868 -0.00576 0.01306 0.02161 AFIX 33 H12A 2 0.212516 0.055617 0.083569 11.00000 -1.50000 H12B 2 0.203888 0.006123 0.124134 11.00000 -1.50000 H12C 2 0.354452 0.030847 0.162903 11.00000 -1.50000 AFIX 0 C13 1 0.204719 0.036960 0.680941 11.00000 0.03675 0.03058 = 0.02209 0.00636 0.00553 0.00578 C14 1 0.093395 0.060996 0.744814 11.00000 0.03749 0.04293 = 0.02747 0.00929 0.01311 0.00033 AFIX 33 H14A 2 0.113066 0.091785 0.744711 11.00000 -1.50000 H14B 2 0.098680 0.051309 0.843515 11.00000 -1.50000 H14C 2 -0.002996 0.055318 0.687202 11.00000 -1.50000 AFIX 0 C15 1 0.356803 0.045038 0.770677 11.00000 0.04021 0.06624 = 0.02541 0.01077 0.00037 0.00780 AFIX 33 H15A 2 0.379213 0.075625 0.769003 11.00000 -1.50000 H15B 2 0.426720 0.028695 0.730350 11.00000 -1.50000 H15C 2 0.361413 0.035941 0.869875 11.00000 -1.50000 AFIX 0 C16 1 0.170482 -0.011215 0.684897 11.00000 0.08101 0.03430 = 0.04016 0.01636 0.01497 -0.00103 AFIX 33 H16A 2 0.073645 -0.016623 0.627868 11.00000 -1.50000 H16B 2 0.175313 -0.020094 0.784345 11.00000 -1.50000 H16C 2 0.240732 -0.027542 0.644993 11.00000 -1.50000 AFIX 0 C17 1 -0.205961 0.107445 0.117741 11.00000 0.01840 0.01918 = 0.01941 -0.00146 0.00095 0.00121 C18 1 -0.324210 0.113667 0.178535 11.00000 0.01406 0.02440 = 0.02406 -0.00188 0.00030 -0.00144 AFIX 43 H18A 2 -0.422287 0.109747 0.132954 11.00000 -1.20000 AFIX 0 C19 1 -0.270959 0.126903 0.320725 11.00000 0.01787 0.02079 = 0.01872 0.00147 0.00563 0.00124 C20 1 -0.201116 0.093204 -0.030975 11.00000 0.02900 0.03890 = 0.01858 -0.00750 0.00003 -0.00077 AFIX 33 H20A 2 -0.100854 0.091695 -0.040945 11.00000 -1.50000 H20B 2 -0.253727 0.113712 -0.100571 11.00000 -1.50000 H20C 2 -0.245597 0.064882 -0.048780 11.00000 -1.50000 AFIX 0 C21 1 -0.365128 0.138122 0.426606 11.00000 0.01829 0.03177 = 0.02674 -0.00522 0.00735 0.00168 C22 1 -0.348317 0.185870 0.466314 11.00000 0.05310 0.03406 = 0.03782 -0.00220 0.01870 0.01660 AFIX 33 H22A 2 -0.248156 0.191730 0.513134 11.00000 -1.50000 H22B 2 -0.411226 0.193045 0.531958 11.00000 -1.50000 H22C 2 -0.374864 0.203238 0.379134 11.00000 -1.50000 AFIX 0 C23 1 -0.331003 0.109594 0.561031 11.00000 0.04541 0.03791 = 0.03393 0.00487 0.02460 0.00059 AFIX 33 H23A 2 -0.230981 0.114110 0.611063 11.00000 -1.50000 H23B 2 -0.344964 0.079489 0.532615 11.00000 -1.50000 H23C 2 -0.395324 0.117009 0.625044 11.00000 -1.50000 AFIX 0 C24 1 -0.523246 0.131155 0.353748 11.00000 0.02245 0.11751 = 0.04585 -0.03103 0.01322 -0.00208 AFIX 33 H24A 2 -0.538623 0.100993 0.326589 11.00000 -1.50000 H24B 2 -0.547664 0.149101 0.267731 11.00000 -1.50000 H24C 2 -0.584541 0.138918 0.420341 11.00000 -1.50000 HKLF 4 Covalent radii and connectivity table for kun12 in P2(1)/n C 0.770 H 0.320 B 0.820 N 0.700 O 0.660 CL 0.990 CR 1.240 Cr1 - O1_a N1 N3 O1'_b N5 Cl1 Cl1 - Cr1 O1_a - Cr1 O1'_b - Cr1 B1 - H1 N2 N6 N4 N1 - C3 N2 Cr1 N2 - C1 N1 B1 N3 - C11 N4 Cr1 N4 - C9 N3 B1 N5 - C19 N6 Cr1 N6 - C17 N5 B1 C1 - N2 C2 C4 C2 - C1 C3 C3 - N1 C2 C5 C4 - C1 C5 - C7 C3 C8 C6 C6 - C5 C7 - C5 C8 - C5 C9 - N4 C10 C12 C10 - C9 C11 C11 - N3 C10 C13 C12 - C9 C13 - C11 C14 C15 C16 C14 - C13 C15 - C13 C16 - C13 C17 - N6 C18 C20 C18 - C17 C19 C19 - N5 C18 C21 C20 - C17 C21 - C19 C24 C23 C22 C22 - C21 C23 - C21 C24 - C21 h k l Fo^2 Sigma Why rejected 3 0 0 1.00 0.24 observed but should be systematically absent 0 5 0 0.39 0.09 observed but should be systematically absent 0 9 0 1.13 0.27 observed but should be systematically absent -5 0 2 3.09 0.40 observed but should be systematically absent -2 0 3 1.41 0.25 observed but should be systematically absent -5 0 4 1.16 0.29 observed but should be systematically absent 17480 Reflections read, of which 208 rejected -12 =< h =< 12, -41 =< k =< 24, -12 =< l =< 12, Max. 2-theta = 56.56 6 Systematic absence violations 0 Inconsistent equivalents 6452 Unique reflections, of which 0 suppressed R(int) = 0.0340 R(sigma) = 0.0495 Friedel opposites merged Maximum memory for data reduction = 3388 / 64525 Default effective X-H distances for T = -123.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 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. ** Cell contents from UNIT instruction and atom list do not agree ** Unit-cell contents from UNIT instruction and atom list resp. C 96.00 96.00 H 160.80 160.00 B 4.00 4.00 N 24.00 24.00 O 4.00 4.00 CL 4.00 4.00 CR 4.00 4.00 Least-squares cycle 1 Maximum vector length = 511 Memory required = 4355 / 399731 wR2 = 0.1820 before cycle 1 for 6452 data and 316 / 316 parameters GooF = S = 1.219; Restrained GooF = 1.219 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14194 0.00036 0.015 OSF 2 0.80687 9.99999 0.000 FVAR 2 Mean shift/esd = 0.002 Maximum = 0.024 for y Cr1 Max. shift = 0.000 A for H1 Max. dU = 0.000 for H1 Least-squares cycle 2 Maximum vector length = 511 Memory required = 4355 / 399731 wR2 = 0.1820 before cycle 2 for 6452 data and 316 / 316 parameters GooF = S = 1.219; Restrained GooF = 1.219 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14193 0.00036 -0.001 OSF 2 0.80687 9.99999 0.000 FVAR 2 Mean shift/esd = 0.001 Maximum = 0.009 for y Cr1 Max. shift = 0.000 A for H1 Max. dU = 0.000 for C20 Least-squares cycle 3 Maximum vector length = 511 Memory required = 4355 / 399731 wR2 = 0.1820 before cycle 3 for 6452 data and 316 / 316 parameters GooF = S = 1.219; Restrained GooF = 1.219 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14193 0.00036 0.000 OSF 2 0.80687 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.000 for y Cr1 Max. shift = 0.000 A for H1 Max. dU = 0.000 for H1 Least-squares cycle 4 Maximum vector length = 511 Memory required = 4355 / 399731 wR2 = 0.1820 before cycle 4 for 6452 data and 316 / 316 parameters GooF = S = 1.219; Restrained GooF = 1.219 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14194 0.00036 0.000 OSF 2 0.80687 9.99999 0.000 FVAR 2 Mean shift/esd = 0.000 Maximum = 0.001 for y Cr1 Max. shift = 0.000 A for H1 Max. dU = 0.000 for C24 No correlation matrix elements larger than 0.500 Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2A 0.2630 0.2494 0.1869 43 0.950 0.000 C2 C1 C3 H4A 0.1825 0.1433 -0.0117 33 0.980 0.000 C4 C1 H4A H4B 0.3141 0.1760 0.0028 33 0.980 0.000 C4 C1 H4A H4C 0.1542 0.1915 -0.0673 33 0.980 0.000 C4 C1 H4A H6A 0.0988 0.2252 0.6139 33 0.980 0.000 C6 C5 H6A H6B -0.0261 0.2479 0.4992 33 0.980 0.000 C6 C5 H6A H6C 0.0750 0.2758 0.6210 33 0.980 0.000 C6 C5 H6A H7A 0.3586 0.2383 0.6001 33 0.980 0.000 C7 C5 H7A H7B 0.3294 0.2886 0.6102 33 0.980 0.000 C7 C5 H7A H7C 0.3942 0.2701 0.4807 33 0.980 0.000 C7 C5 H7A H8A 0.1924 0.3052 0.3059 33 0.980 0.000 C8 C5 H8A H8B 0.1298 0.3231 0.4375 33 0.980 0.000 C8 C5 H8A H8C 0.0298 0.2951 0.3152 33 0.980 0.000 C8 C5 H8A H10A 0.3069 -0.0011 0.4450 43 0.950 0.000 C10 C9 C11 H12A 0.2125 0.0556 0.0836 33 0.980 0.000 C12 C9 H12A H12B 0.2039 0.0061 0.1241 33 0.980 0.000 C12 C9 H12A H12C 0.3545 0.0308 0.1629 33 0.980 0.000 C12 C9 H12A H14A 0.1131 0.0918 0.7447 33 0.980 0.000 C14 C13 H14A H14B 0.0987 0.0513 0.8435 33 0.980 0.000 C14 C13 H14A H14C -0.0030 0.0553 0.6872 33 0.980 0.000 C14 C13 H14A H15A 0.3792 0.0756 0.7690 33 0.980 0.000 C15 C13 H15A H15B 0.4267 0.0287 0.7304 33 0.980 0.000 C15 C13 H15A H15C 0.3614 0.0359 0.8699 33 0.980 0.000 C15 C13 H15A H16A 0.0736 -0.0166 0.6279 33 0.980 0.000 C16 C13 H16A H16B 0.1753 -0.0201 0.7843 33 0.980 0.000 C16 C13 H16A H16C 0.2407 -0.0275 0.6450 33 0.980 0.000 C16 C13 H16A H18A -0.4223 0.1097 0.1330 43 0.950 0.000 C18 C17 C19 H20A -0.1009 0.&L120 &!Table 1. Crystal data and structure refinement for kun03.&: &N&NIdentification code&8&5 kun03 &HEmpirical formula&9&6 C&v64&0H&v67&0B&v2&0Cl&v0&0CrF&v24&0N&v8&0O &HFormula weight&9&9 1493.88 &HTemperature&3&9&9 173(2) K &HWavelength&4&9&9 0.71073 &GA &HCrystal system&9&9 Monoclinic &HSpace group&6&9&6 P2&v1&0/c &HUnit cell dimensions&6&6 &Ia&: =& 18.8242(9) &GA&2 alpha =& 90&^o&0 &N&9&9&9&6&Ib&: =& 19.6196(9) &GA&2 beta =& 100.0500(10)&^o&0 &N&9&9&9&6&Ic&: =& 19.2891(9) &GA&2 gamma =& 90&^o&0 &HVolume, Z&6&9&8 7014.6(6) &GA&^3&0, 4 &HDensity (calculated)&3&9 1.415 Mg/m&^3&0 &HAbsorption coefficient&9&1 0.274 mm&^-1&0 &HF(000)&8&9&9 3060 &HCrystal size&5&6&9 0.30 x 0.30 x 0.30 mm &H&Gq range for data collection&5 1.49 to 28.33&^o&0 &HLimiting indices&9&7 -24 &G< &Ih&: &G< 19, -24 &G< &Ik&: &G< 25, -25 &G< &Il&: &G< 25 &HReflections collected&2&9 34239 &HIndependent reflections&9 14646 (R&Vint&0 = 0.0334) &HCompleteness to &Gq = 28.33&^o&0&6 83.7 % &HAbsorption correction&9&2 Empirical from SADABS &HMax. and min. transmission&6 0.9224 and 0.9224 &HRefinement method&6&9 Full-matrix least-squares on F&^2&0 &HData / restraints / parameters&2 14646 / 0 / 929 &HGoodness-of-fit on F&^2&0&9&2 1.033 &HFinal R indices [I>2&Gs(I)]&8R1 = 0.0609, wR2 = 0.1518 &HR indices (all data)&7&6R1 = 0.0889, wR2 = 0.1689 &HLargest diff. peak and hole&5 1.243 and -0.708 e&GA&^-3&0 &F &W64 &!Table 2. Atomic coordinates [ x 10&^4&0] and equivalent isotropic displacement parameters [&GA&^2&0 x 10&^3&0] for kun03. U(eq) is defined as one third of the trace of the orthogonalized &IU&vij&0&:&! tensor.&N &C ________________________________________________________________ &E &J2 &C x y z U(eq) ________________________________________________________________ &E &C Cr(1) 2250(1) 2532(1) 5360(1) 23(1) N(1) 811(1) 2931(1) 4742(1) 28(1) N(2) 1378(1) 2556(1) 4575(1) 27(1) N(3) 1589(1) 2066(1) 5979(1) 25(1) N(4) 947(1) 2426(1) 5948(1) 26(1) N(5) 2075(1) 3423(1) 5881(1) 27(1) N(6) 1368(1) 3615(1) 5797(1) 28(1) N(7) 2853(1) 3075(1) 4762(1) 28(1) N(8) 3508(1) 2824(1) 4687(1) 31(1) O(2) 2940(1) 1888(1) 5352(1) 36(1) B(1) 784(2) 3088(2) 5515(2) 29(1) B(2) 2745(2) 6832(2) 9550(2) 23(1) C(1) 3279(2) 3916(2) 6486(2) 33(1) C(2) 3554(2) 3184(2) 6590(2) 44(1) C(3) 3678(2) 4302(2) 5980(2) 47(1) C(4) 3440(2) 4277(2) 7208(2) 47(1) C(5) 2474(2) 3933(1) 6229(2) 29(1) C(6) 1315(2) 4240(1) 6069(2) 33(1) C(7) 2002(2) 4455(2) 6338(2) 37(1) C(8) 607(2) 4587(2) 6066(2) 48(1) C(9) 2128(2) 991(2) 6608(2) 32(1) C(10) 2856(2) 1311(2) 6921(2) 41(1) C(11) 2168(2) 546(2) 5961(2) 43(1) C(12) 1914(2) 523(2) 7176(2) 55(1) C(13) 1552(2) 1535(1) 6423(2) 26(1) C(14) 534(2) 2123(1) 6357(2) 28(1) C(15) 900(2) 1563(2) 6665(2) 30(1) C(16) -195(2) 2386(2) 6440(2) 35(1) C(17) 1608(2) 1881(2) 3496(2) 33(1) C(18) 1753(2) 1227(2) 3926(2) 52(1) C(19) 1136(2) 1693(2) 2796(2) 54(1) C(20) 2304(3) 2183(2) 3338(3) 79(2) C(21) 1195(2) 2382(1) 3884(2) 28(1) C(22) 529(2) 2671(2) 3618(2) 34(1) C(23) 296(2) 3003(2) 4168(2) 33(1) C(24) -404(2) 3353(2) 4180(2) 46(1) C(25) 2755(2) 3641(1) 4353(2) 30(1) C(26) 3824(2) 3200(2) 4242(2) 31(1) C(27) 2104(2) 4080(2) 4301(2) 40(1) C(28) 4533(2) 3004(2) 4043(2) 36(1) C(29) 3355(2) 3728(2) 4025(2) 34(1) C(30) 4978(2) 2573(2) 4622(2) 44(1) C(31) 4947(2) 3652(2) 3917(2) 56(1) C(32) 4374(2) 2581(2) 3359(2) 49(1) C(33) 860(2) 6035(1) 9781(2) 26(1) C(34) 1980(2) 6412(1) 9423(1) 24(1) C(35) 1516(2) 6381(1) 9918(1) 25(1) C(36) 1086(2) 5727(1) 8651(2) 27(1) C(37) 640(2) 5706(1) 9150(2) 28(1) C(38) 1742(2) 6067(1) 8789(1) 25(1) C(39) 3890(2) 6597(1) 8926(1) 26(1) C(40) 3359(2) 6348(1) 9286(1) 24(1) C(41) 3934(2) 5232(1) 9262(2) 27(1) C(42) 3401(2) 5649(1) 9438(1) 26(1) C(43) 4450(2) 5491(2) 8899(2) 31(1) C(44) 4417(2) 6177(2) 8732(2) 30(1) C(45) 2987(2) 7003(1) 10392(2) 25(1) C(46) 3417(2) 6566(1) 10857(2) 27(1) C(47) 3606(2) 6703(2) 11573(2) 31(1) C(48) 2761(2) 7594(1) 10697(2) 28(1) C(49) 2955(2) 7742(2) 11413(2) 31(1) C(50) 3378(2) 7295(2) 11857(2) 34(1) C(51) 4058(2) 6188(2) 12027(2) 43(1) C(52) 2726(2) 8395(2) 11695(2) 44(1) C(53) 388(2) 6026(2) 10333(2) 34(1) C(54) 845(2) 5420(2) 7941(2) 35(1) C(55) 1535(2) 8337(2) 7457(2) 51(1) C(56) 3156(2) 8076(1) 9260(2) 28(1) C(57) 2659(2) 7542(1) 9088(1) 25(1) C(58) 2135(2) 7651(2) 8494(2) 29(1) C(59) 3135(2) 8669(1) 8860(2) 32(1) C(60) 2109(2) 8243(2) 8088(2) 34(1) C(61) 2605(2) 8760(2) 8273(2) 37(1) C(62) 3685(2) 9212(2) 9091(2) 45(1) C(63) 4970(2) 6479(2) 8357(2) 44(1) C(64) 3958(2) 4499(2) 9468(2) 37(1) F(1) 3580(2) 9518(1) 9674(1) 82(1) F(2) 3683(1) 9702(1) 8605(1) 63(1) F(3) 4358(1) 8970(1) 9209(1) 64(1) F(4) 5506(2) 6770(2) 8799(2) 110(1) F(5) 5305(2) 6043(2) 8030(2) 116(1) F(6) 4734(2) 6958(2) 7927(2) 130(2) F(7) 3506(2) 4112(1) 9035(1) 74(1) F(8) 4609(1) 4219(1) 9502(2) 67(1) F(9) 3798(1) 4401(1) 10106(1) 63(1) F(10) 4635(1) 6000(1) 11761(1) 71(1) F(11) 3687(2) 5618(1) 12101(1) 67(1) F(12) 4299(1) 6412(1) 12677(1) 63(1) F(13) 2700(4) 8401(2) 12334(2) 190(3) F(14) 362(2) 6627(1) 10639(2) 77(1) F(15) -286(1) 5833(2) 10084(1) 66(1) F(16) 621(1) 5597(1) 10855(1) 53(1) F(17) 2139(2) 8639(2) 11373(2) 154(2) F(18) 3154(2) 8890(2) 11625(3) 164(2) F(19) 1005(2) 8737(2) 7582(2) 99(1) F(20) 1210(2) 7766(2) 7218(2) 91(1) F(21) 1782(1) 8624(2) 6923(1) 77(1) F(22) 553(1) 5890(1) 7470(1) 63(1) F(23) 344(1) 4942(1) 7932(1) 62(1) F(24) 1376(1) 5134(1) 7677(1) 56(1) ________________________________________________________________ &E &J2 &F &W76 &!Table 3. Bond lengths [&GA] and angles [&^o&0] for kun03.&H &C _____________________________________________________________________________ &E &D Cr(1)-O(2) 1.814(2) Cr(1)-N(2) 2.030(3) Cr(1)-N(7) 2.052(2) Cr(1)-N(5) 2.072(2) Cr(1)-N(3) 2.082(2) N(1)-C(23) 1.345(4) N(1)-N(2) 1.380(3) N(1)-B(1) 1.532(4) N(2)-C(21) 1.360(4) N(3)-C(13) 1.357(3) N(3)-N(4) 1.392(3) N(4)-C(14) 1.339(4) N(4)-B(1) 1.546(4) N(5)-C(5) 1.358(4) N(5)-N(6) 1.364(3) N(6)-C(6) 1.345(4) N(6)-B(1) 1.538(4) N(7)-C(25) 1.355(4) N(7)-N(8) 1.359(3) N(8)-C(26) 1.344(4) B(2)-C(34) 1.641(4) B(2)-C(45) 1.642(4) B(2)-C(40) 1.643(4) B(2)-C(57) 1.647(4) C(1)-C(5) 1.510(5) C(1)-C(2) 1.528(4) C(1)-C(3) 1.533(4) C(1)-C(4) 1.544(4) C(5)-C(7) 1.394(4) C(6)-C(7) 1.374(5) C(6)-C(8) 1.495(5) C(9)-C(13) 1.518(4) C(9)-C(10) 1.532(5) C(9)-C(11) 1.536(5) C(9)-C(12) 1.537(4) C(13)-C(15) 1.389(4) C(14)-C